Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-8430.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 8431. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 16-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------- kanamycin_4946 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5648 1.2177 -1.4717 C -0.1195 0.6363 -1.4085 O -2.404 0.5834 -0.4714 C -1.6119 2.7498 -1.18 C 1.0925 1.5065 -1.8491 O -0.0633 -0.5787 -2.1582 C -2.9849 -0.7303 -0.6015 C -0.5064 3.5494 -1.9214 N -2.9093 3.3615 -1.4998 O 2.4004 0.9729 -1.4816 C 0.8874 3.01 -1.5261 O -4.2162 -0.4716 0.1063 C -2.2213 -1.9737 -0.0219 C 2.8283 0.5371 -0.1625 N 1.973 3.8029 -2.1275 C -5.0312 -1.5664 0.5694 C -2.6852 -2.3619 1.4056 O -0.8043 -1.8617 0.0207 O 3.9232 -0.3755 -0.4014 C 3.2123 1.6336 0.8877 C -4.228 -2.5298 1.5043 C -5.779 -2.2511 -0.6041 N -1.9952 -3.5783 1.8741 C 4.6465 -0.9155 0.7325 C 4.7035 1.6224 1.3077 O 3.0241 2.9719 0.451 O -4.5859 -2.3501 2.8766 O -6.607 -1.315 -1.2867 C 5.2757 0.2151 1.6107 C 3.843 -1.9512 1.5676 O 4.8793 2.4936 2.4282 O 6.6932 0.2894 1.4426 N 3.3601 -3.0784 0.767 H -1.9772 1.0745 -2.4751 H 0.0337 0.4348 -0.3518 H -1.4785 2.9069 -0.1039 H 1.1095 1.4645 -2.9429 H -0.2652 -0.3272 -3.0849 H -3.2397 -0.9078 -1.6509 H -0.6414 3.4886 -3.005 H -0.5652 4.6053 -1.64 H -3.6365 2.8461 -1.0011 H -3.0706 3.242 -2.5017 H 0.9121 3.1456 -0.4488 H -2.4276 -2.8226 -0.6812 H 2.0583 -0.1098 0.2599 H 1.8308 4.7815 -1.8729 H 1.8875 3.7309 -3.1434 H -5.8121 -1.0889 1.1675 H -2.3688 -1.5523 2.071 H -0.4638 -2.7338 0.3111 H 2.5778 1.4923 1.769 H -4.4885 -3.5661 1.2703 H -5.0773 -2.6826 -1.3198 H -6.4191 -3.0534 -0.231 H -2.3604 -3.8147 2.7984 H -2.2509 -4.341 1.2424 H 5.4607 -1.4849 0.2757 H 5.2771 2.0439 0.4747 H 3.0555 3.5275 1.2571 H -5.5502 -2.515 2.9247 H -7.0721 -1.8358 -1.9744 H 5.1238 0.0082 2.6735 H 4.4742 -2.3677 2.3566 H 2.9857 -1.4807 2.0513 H 5.8406 2.5049 2.6082 H 7.0407 -0.5893 1.6977 H 2.8843 -3.714 1.4116 H 4.1879 -3.5743 0.4292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5591 estimate D2E/DX2 ! ! R2 R(1,3) 1.4516 estimate D2E/DX2 ! ! R3 R(1,4) 1.5603 estimate D2E/DX2 ! ! R4 R(1,34) 1.0943 estimate D2E/DX2 ! ! R5 R(2,5) 1.5557 estimate D2E/DX2 ! ! R6 R(2,6) 1.4288 estimate D2E/DX2 ! ! R7 R(2,35) 1.0866 estimate D2E/DX2 ! ! R8 R(3,7) 1.4423 estimate D2E/DX2 ! ! R9 R(4,8) 1.5528 estimate D2E/DX2 ! ! R10 R(4,9) 1.4696 estimate D2E/DX2 ! ! R11 R(4,36) 1.0957 estimate D2E/DX2 ! ! R12 R(5,10) 1.4596 estimate D2E/DX2 ! ! R13 R(5,11) 1.5514 estimate D2E/DX2 ! ! R14 R(5,37) 1.0947 estimate D2E/DX2 ! ! R15 R(6,38) 0.9812 estimate D2E/DX2 ! ! R16 R(7,12) 1.4436 estimate D2E/DX2 ! ! R17 R(7,13) 1.5701 estimate D2E/DX2 ! ! R18 R(7,39) 1.0944 estimate D2E/DX2 ! ! R19 R(8,11) 1.5459 estimate D2E/DX2 ! ! R20 R(8,40) 1.0937 estimate D2E/DX2 ! ! R21 R(8,41) 1.0943 estimate D2E/DX2 ! ! R22 R(9,42) 1.0214 estimate D2E/DX2 ! ! R23 R(9,43) 1.0218 estimate D2E/DX2 ! ! R24 R(10,14) 1.4536 estimate D2E/DX2 ! ! R25 R(11,15) 1.4727 estimate D2E/DX2 ! ! R26 R(11,44) 1.0861 estimate D2E/DX2 ! ! R27 R(12,16) 1.4413 estimate D2E/DX2 ! ! R28 R(13,17) 1.5504 estimate D2E/DX2 ! ! R29 R(13,18) 1.4221 estimate D2E/DX2 ! ! R30 R(13,45) 1.0945 estimate D2E/DX2 ! ! R31 R(14,19) 1.4452 estimate D2E/DX2 ! ! R32 R(14,20) 1.5661 estimate D2E/DX2 ! ! R33 R(14,46) 1.0908 estimate D2E/DX2 ! ! R34 R(15,47) 1.0211 estimate D2E/DX2 ! ! R35 R(15,48) 1.022 estimate D2E/DX2 ! ! R36 R(16,21) 1.5644 estimate D2E/DX2 ! ! R37 R(16,22) 1.5508 estimate D2E/DX2 ! ! R38 R(16,49) 1.0934 estimate D2E/DX2 ! ! R39 R(17,21) 1.555 estimate D2E/DX2 ! ! R40 R(17,23) 1.4749 estimate D2E/DX2 ! ! R41 R(17,50) 1.0947 estimate D2E/DX2 ! ! R42 R(18,51) 0.9802 estimate D2E/DX2 ! ! R43 R(19,24) 1.4493 estimate D2E/DX2 ! ! R44 R(20,25) 1.5493 estimate D2E/DX2 ! ! R45 R(20,26) 1.4203 estimate D2E/DX2 ! ! R46 R(20,52) 1.0951 estimate D2E/DX2 ! ! R47 R(21,27) 1.4295 estimate D2E/DX2 ! ! R48 R(21,53) 1.0939 estimate D2E/DX2 ! ! R49 R(22,28) 1.424 estimate D2E/DX2 ! ! R50 R(22,54) 1.0912 estimate D2E/DX2 ! ! R51 R(22,55) 1.0921 estimate D2E/DX2 ! ! R52 R(23,56) 1.0216 estimate D2E/DX2 ! ! R53 R(23,57) 1.0228 estimate D2E/DX2 ! ! R54 R(24,29) 1.5638 estimate D2E/DX2 ! ! R55 R(24,30) 1.5542 estimate D2E/DX2 ! ! R56 R(24,58) 1.0935 estimate D2E/DX2 ! ! R57 R(25,29) 1.5491 estimate D2E/DX2 ! ! R58 R(25,31) 1.4302 estimate D2E/DX2 ! ! R59 R(25,59) 1.0957 estimate D2E/DX2 ! ! R60 R(26,60) 0.9795 estimate D2E/DX2 ! ! R61 R(27,61) 0.9795 estimate D2E/DX2 ! ! R62 R(28,62) 0.98 estimate D2E/DX2 ! ! R63 R(29,32) 1.4294 estimate D2E/DX2 ! ! R64 R(29,63) 1.0934 estimate D2E/DX2 ! ! R65 R(30,33) 1.4645 estimate D2E/DX2 ! ! R66 R(30,64) 1.0929 estimate D2E/DX2 ! ! R67 R(30,65) 1.091 estimate D2E/DX2 ! ! R68 R(31,66) 0.9781 estimate D2E/DX2 ! ! R69 R(32,67) 0.9787 estimate D2E/DX2 ! ! R70 R(33,68) 1.0227 estimate D2E/DX2 ! ! R71 R(33,69) 1.0224 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.1836 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.7403 estimate D2E/DX2 ! ! A3 A(2,1,34) 109.7387 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.4262 estimate D2E/DX2 ! ! A5 A(3,1,34) 110.9049 estimate D2E/DX2 ! ! A6 A(4,1,34) 106.771 estimate D2E/DX2 ! ! A7 A(1,2,5) 120.1397 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4081 estimate D2E/DX2 ! ! A9 A(1,2,35) 103.8433 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.242 estimate D2E/DX2 ! ! A11 A(5,2,35) 105.6229 estimate D2E/DX2 ! ! A12 A(6,2,35) 110.306 estimate D2E/DX2 ! ! A13 A(1,3,7) 124.6589 estimate D2E/DX2 ! ! A14 A(1,4,8) 113.2582 estimate D2E/DX2 ! ! A15 A(1,4,9) 113.2457 estimate D2E/DX2 ! ! A16 A(1,4,36) 108.7068 estimate D2E/DX2 ! ! A17 A(8,4,9) 108.0764 estimate D2E/DX2 ! ! A18 A(8,4,36) 107.9642 estimate D2E/DX2 ! ! A19 A(9,4,36) 105.161 estimate D2E/DX2 ! ! A20 A(2,5,10) 114.9795 estimate D2E/DX2 ! ! A21 A(2,5,11) 112.3409 estimate D2E/DX2 ! ! A22 A(2,5,37) 105.8789 estimate D2E/DX2 ! ! A23 A(10,5,11) 114.8556 estimate D2E/DX2 ! ! A24 A(10,5,37) 102.9222 estimate D2E/DX2 ! ! A25 A(11,5,37) 104.3149 estimate D2E/DX2 ! ! A26 A(2,6,38) 105.6346 estimate D2E/DX2 ! ! A27 A(3,7,12) 97.8209 estimate D2E/DX2 ! ! A28 A(3,7,13) 119.4826 estimate D2E/DX2 ! ! A29 A(3,7,39) 109.1476 estimate D2E/DX2 ! ! A30 A(12,7,13) 112.0705 estimate D2E/DX2 ! ! A31 A(12,7,39) 107.4953 estimate D2E/DX2 ! ! A32 A(13,7,39) 109.8022 estimate D2E/DX2 ! ! A33 A(4,8,11) 109.8843 estimate D2E/DX2 ! ! A34 A(4,8,40) 110.889 estimate D2E/DX2 ! ! A35 A(4,8,41) 109.6229 estimate D2E/DX2 ! ! A36 A(11,8,40) 110.1967 estimate D2E/DX2 ! ! A37 A(11,8,41) 108.6238 estimate D2E/DX2 ! ! A38 A(40,8,41) 107.5647 estimate D2E/DX2 ! ! A39 A(4,9,42) 108.1964 estimate D2E/DX2 ! ! A40 A(4,9,43) 107.7012 estimate D2E/DX2 ! ! A41 A(42,9,43) 107.8996 estimate D2E/DX2 ! ! A42 A(5,10,14) 127.0031 estimate D2E/DX2 ! ! A43 A(5,11,8) 113.8344 estimate D2E/DX2 ! ! A44 A(5,11,15) 109.8337 estimate D2E/DX2 ! ! A45 A(5,11,44) 108.9354 estimate D2E/DX2 ! ! A46 A(8,11,15) 111.8593 estimate D2E/DX2 ! ! A47 A(8,11,44) 103.3311 estimate D2E/DX2 ! ! A48 A(15,11,44) 108.7279 estimate D2E/DX2 ! ! A49 A(7,12,16) 120.2467 estimate D2E/DX2 ! ! A50 A(7,13,17) 113.1209 estimate D2E/DX2 ! ! A51 A(7,13,18) 115.6777 estimate D2E/DX2 ! ! A52 A(7,13,45) 107.4698 estimate D2E/DX2 ! ! A53 A(17,13,18) 106.8754 estimate D2E/DX2 ! ! A54 A(17,13,45) 107.7004 estimate D2E/DX2 ! ! A55 A(18,13,45) 105.4832 estimate D2E/DX2 ! ! A56 A(10,14,19) 105.2075 estimate D2E/DX2 ! ! A57 A(10,14,20) 118.0857 estimate D2E/DX2 ! ! A58 A(10,14,46) 108.7482 estimate D2E/DX2 ! ! A59 A(19,14,20) 111.543 estimate D2E/DX2 ! ! A60 A(19,14,46) 102.9628 estimate D2E/DX2 ! ! A61 A(20,14,46) 109.186 estimate D2E/DX2 ! ! A62 A(11,15,47) 108.1496 estimate D2E/DX2 ! ! A63 A(11,15,48) 107.8373 estimate D2E/DX2 ! ! A64 A(47,15,48) 107.68 estimate D2E/DX2 ! ! A65 A(12,16,21) 111.6836 estimate D2E/DX2 ! ! A66 A(12,16,22) 111.4013 estimate D2E/DX2 ! ! A67 A(12,16,49) 104.3526 estimate D2E/DX2 ! ! A68 A(21,16,22) 115.3333 estimate D2E/DX2 ! ! A69 A(21,16,49) 107.9825 estimate D2E/DX2 ! ! A70 A(22,16,49) 105.2092 estimate D2E/DX2 ! ! A71 A(13,17,21) 112.4786 estimate D2E/DX2 ! ! A72 A(13,17,23) 111.0392 estimate D2E/DX2 ! ! A73 A(13,17,50) 106.7387 estimate D2E/DX2 ! ! A74 A(21,17,23) 110.79 estimate D2E/DX2 ! ! A75 A(21,17,50) 109.1493 estimate D2E/DX2 ! ! A76 A(23,17,50) 106.3594 estimate D2E/DX2 ! ! A77 A(13,18,51) 106.5552 estimate D2E/DX2 ! ! A78 A(14,19,24) 118.9492 estimate D2E/DX2 ! ! A79 A(14,20,25) 114.3769 estimate D2E/DX2 ! ! A80 A(14,20,26) 114.9013 estimate D2E/DX2 ! ! A81 A(14,20,52) 107.894 estimate D2E/DX2 ! ! A82 A(25,20,26) 102.5747 estimate D2E/DX2 ! ! A83 A(25,20,52) 109.7906 estimate D2E/DX2 ! ! A84 A(26,20,52) 106.9929 estimate D2E/DX2 ! ! A85 A(16,21,17) 113.8887 estimate D2E/DX2 ! ! A86 A(16,21,27) 111.5757 estimate D2E/DX2 ! ! A87 A(16,21,53) 109.4699 estimate D2E/DX2 ! ! A88 A(17,21,27) 107.2022 estimate D2E/DX2 ! ! A89 A(17,21,53) 108.9646 estimate D2E/DX2 ! ! A90 A(27,21,53) 105.3564 estimate D2E/DX2 ! ! A91 A(16,22,28) 110.6623 estimate D2E/DX2 ! ! A92 A(16,22,54) 111.1491 estimate D2E/DX2 ! ! A93 A(16,22,55) 110.3934 estimate D2E/DX2 ! ! A94 A(28,22,54) 108.6294 estimate D2E/DX2 ! ! A95 A(28,22,55) 107.8122 estimate D2E/DX2 ! ! A96 A(54,22,55) 108.0877 estimate D2E/DX2 ! ! A97 A(17,23,56) 108.1208 estimate D2E/DX2 ! ! A98 A(17,23,57) 107.5696 estimate D2E/DX2 ! ! A99 A(56,23,57) 107.2702 estimate D2E/DX2 ! ! A100 A(19,24,29) 111.7647 estimate D2E/DX2 ! ! A101 A(19,24,30) 114.2458 estimate D2E/DX2 ! ! A102 A(19,24,58) 103.8141 estimate D2E/DX2 ! ! A103 A(29,24,30) 112.833 estimate D2E/DX2 ! ! A104 A(29,24,58) 108.1481 estimate D2E/DX2 ! ! A105 A(30,24,58) 105.2117 estimate D2E/DX2 ! ! A106 A(20,25,29) 114.5273 estimate D2E/DX2 ! ! A107 A(20,25,31) 109.0448 estimate D2E/DX2 ! ! A108 A(20,25,59) 107.1575 estimate D2E/DX2 ! ! A109 A(29,25,31) 110.7778 estimate D2E/DX2 ! ! A110 A(29,25,59) 107.7464 estimate D2E/DX2 ! ! A111 A(31,25,59) 107.2741 estimate D2E/DX2 ! ! A112 A(20,26,60) 106.0926 estimate D2E/DX2 ! ! A113 A(21,27,61) 105.8106 estimate D2E/DX2 ! ! A114 A(22,28,62) 105.2467 estimate D2E/DX2 ! ! A115 A(24,29,25) 113.4748 estimate D2E/DX2 ! ! A116 A(24,29,32) 111.75 estimate D2E/DX2 ! ! A117 A(24,29,63) 110.682 estimate D2E/DX2 ! ! A118 A(25,29,32) 107.2225 estimate D2E/DX2 ! ! A119 A(25,29,63) 108.103 estimate D2E/DX2 ! ! A120 A(32,29,63) 105.1847 estimate D2E/DX2 ! ! A121 A(24,30,33) 112.9316 estimate D2E/DX2 ! ! A122 A(24,30,64) 110.0766 estimate D2E/DX2 ! ! A123 A(24,30,65) 110.9204 estimate D2E/DX2 ! ! A124 A(33,30,64) 106.9645 estimate D2E/DX2 ! ! A125 A(33,30,65) 108.3725 estimate D2E/DX2 ! ! A126 A(64,30,65) 107.3441 estimate D2E/DX2 ! ! A127 A(25,31,66) 105.7855 estimate D2E/DX2 ! ! A128 A(29,32,67) 105.9488 estimate D2E/DX2 ! ! A129 A(30,33,68) 106.6905 estimate D2E/DX2 ! ! A130 A(30,33,69) 106.6767 estimate D2E/DX2 ! ! A131 A(68,33,69) 106.469 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -152.0034 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 83.3891 estimate D2E/DX2 ! ! D3 D(3,1,2,35) -34.3709 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -33.269 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -157.8765 estimate D2E/DX2 ! ! D6 D(4,1,2,35) 84.3635 estimate D2E/DX2 ! ! D7 D(34,1,2,5) 85.5987 estimate D2E/DX2 ! ! D8 D(34,1,2,6) -39.0088 estimate D2E/DX2 ! ! D9 D(34,1,2,35) -156.7688 estimate D2E/DX2 ! ! D10 D(2,1,3,7) -78.1261 estimate D2E/DX2 ! ! D11 D(4,1,3,7) 159.3437 estimate D2E/DX2 ! ! D12 D(34,1,3,7) 43.582 estimate D2E/DX2 ! ! D13 D(2,1,4,8) 44.8005 estimate D2E/DX2 ! ! D14 D(2,1,4,9) 168.3178 estimate D2E/DX2 ! ! D15 D(2,1,4,36) -75.1972 estimate D2E/DX2 ! ! D16 D(3,1,4,8) 165.7041 estimate D2E/DX2 ! ! D17 D(3,1,4,9) -70.7786 estimate D2E/DX2 ! ! D18 D(3,1,4,36) 45.7065 estimate D2E/DX2 ! ! D19 D(34,1,4,8) -75.7819 estimate D2E/DX2 ! ! D20 D(34,1,4,9) 47.7354 estimate D2E/DX2 ! ! D21 D(34,1,4,36) 164.2204 estimate D2E/DX2 ! ! D22 D(1,2,5,10) 167.4384 estimate D2E/DX2 ! ! D23 D(1,2,5,11) 33.5865 estimate D2E/DX2 ! ! D24 D(1,2,5,37) -79.6685 estimate D2E/DX2 ! ! D25 D(6,2,5,10) -66.9338 estimate D2E/DX2 ! ! D26 D(6,2,5,11) 159.2143 estimate D2E/DX2 ! ! D27 D(6,2,5,37) 45.9593 estimate D2E/DX2 ! ! D28 D(35,2,5,10) 50.7175 estimate D2E/DX2 ! ! D29 D(35,2,5,11) -83.1344 estimate D2E/DX2 ! ! D30 D(35,2,5,37) 163.6106 estimate D2E/DX2 ! ! D31 D(1,2,6,38) 62.872 estimate D2E/DX2 ! ! D32 D(5,2,6,38) -68.945 estimate D2E/DX2 ! ! D33 D(35,2,6,38) 176.504 estimate D2E/DX2 ! ! D34 D(1,3,7,12) -145.9597 estimate D2E/DX2 ! ! D35 D(1,3,7,13) 93.1529 estimate D2E/DX2 ! ! D36 D(1,3,7,39) -34.3112 estimate D2E/DX2 ! ! D37 D(1,4,8,11) -58.1178 estimate D2E/DX2 ! ! D38 D(1,4,8,40) 63.9548 estimate D2E/DX2 ! ! D39 D(1,4,8,41) -177.4251 estimate D2E/DX2 ! ! D40 D(9,4,8,11) 175.5708 estimate D2E/DX2 ! ! D41 D(9,4,8,40) -62.3565 estimate D2E/DX2 ! ! D42 D(9,4,8,41) 56.2635 estimate D2E/DX2 ! ! D43 D(36,4,8,11) 62.3025 estimate D2E/DX2 ! ! D44 D(36,4,8,40) -175.6248 estimate D2E/DX2 ! ! D45 D(36,4,8,41) -57.0048 estimate D2E/DX2 ! ! D46 D(1,4,9,42) 54.5735 estimate D2E/DX2 ! ! D47 D(1,4,9,43) -61.8192 estimate D2E/DX2 ! ! D48 D(8,4,9,42) -179.1078 estimate D2E/DX2 ! ! D49 D(8,4,9,43) 64.4995 estimate D2E/DX2 ! ! D50 D(36,4,9,42) -63.9839 estimate D2E/DX2 ! ! D51 D(36,4,9,43) 179.6233 estimate D2E/DX2 ! ! D52 D(2,5,10,14) -51.6124 estimate D2E/DX2 ! ! D53 D(11,5,10,14) 81.0723 estimate D2E/DX2 ! ! D54 D(37,5,10,14) -166.2306 estimate D2E/DX2 ! ! D55 D(2,5,11,8) -45.9353 estimate D2E/DX2 ! ! D56 D(2,5,11,15) -172.238 estimate D2E/DX2 ! ! D57 D(2,5,11,44) 68.7765 estimate D2E/DX2 ! ! D58 D(10,5,11,8) -179.847 estimate D2E/DX2 ! ! D59 D(10,5,11,15) 53.8503 estimate D2E/DX2 ! ! D60 D(10,5,11,44) -65.1353 estimate D2E/DX2 ! ! D61 D(37,5,11,8) 68.2793 estimate D2E/DX2 ! ! D62 D(37,5,11,15) -58.0234 estimate D2E/DX2 ! ! D63 D(37,5,11,44) -177.009 estimate D2E/DX2 ! ! D64 D(3,7,12,16) -163.8626 estimate D2E/DX2 ! ! D65 D(13,7,12,16) -37.5812 estimate D2E/DX2 ! ! D66 D(39,7,12,16) 83.1557 estimate D2E/DX2 ! ! D67 D(3,7,13,17) 95.1792 estimate D2E/DX2 ! ! D68 D(3,7,13,18) -28.5669 estimate D2E/DX2 ! ! D69 D(3,7,13,45) -146.0731 estimate D2E/DX2 ! ! D70 D(12,7,13,17) -18.2686 estimate D2E/DX2 ! ! D71 D(12,7,13,18) -142.0147 estimate D2E/DX2 ! ! D72 D(12,7,13,45) 100.4791 estimate D2E/DX2 ! ! D73 D(39,7,13,17) -137.6604 estimate D2E/DX2 ! ! D74 D(39,7,13,18) 98.5935 estimate D2E/DX2 ! ! D75 D(39,7,13,45) -18.9127 estimate D2E/DX2 ! ! D76 D(4,8,11,5) 59.0057 estimate D2E/DX2 ! ! D77 D(4,8,11,15) -175.7625 estimate D2E/DX2 ! ! D78 D(4,8,11,44) -58.9808 estimate D2E/DX2 ! ! D79 D(40,8,11,5) -63.4778 estimate D2E/DX2 ! ! D80 D(40,8,11,15) 61.7541 estimate D2E/DX2 ! ! D81 D(40,8,11,44) 178.5357 estimate D2E/DX2 ! ! D82 D(41,8,11,5) 178.9225 estimate D2E/DX2 ! ! D83 D(41,8,11,15) -55.8457 estimate D2E/DX2 ! ! D84 D(41,8,11,44) 60.9359 estimate D2E/DX2 ! ! D85 D(5,10,14,19) 157.1594 estimate D2E/DX2 ! ! D86 D(5,10,14,20) -77.6447 estimate D2E/DX2 ! ! D87 D(5,10,14,46) 47.4196 estimate D2E/DX2 ! ! D88 D(5,11,15,47) -178.0895 estimate D2E/DX2 ! ! D89 D(5,11,15,48) 65.7285 estimate D2E/DX2 ! ! D90 D(8,11,15,47) 54.4978 estimate D2E/DX2 ! ! D91 D(8,11,15,48) -61.6843 estimate D2E/DX2 ! ! D92 D(44,11,15,47) -58.9765 estimate D2E/DX2 ! ! D93 D(44,11,15,48) -175.1586 estimate D2E/DX2 ! ! D94 D(7,12,16,21) 56.6432 estimate D2E/DX2 ! ! D95 D(7,12,16,22) -73.9289 estimate D2E/DX2 ! ! D96 D(7,12,16,49) 173.046 estimate D2E/DX2 ! ! D97 D(7,13,17,21) 51.9548 estimate D2E/DX2 ! ! D98 D(7,13,17,23) 176.7556 estimate D2E/DX2 ! ! D99 D(7,13,17,50) -67.7251 estimate D2E/DX2 ! ! D100 D(18,13,17,21) -179.5918 estimate D2E/DX2 ! ! D101 D(18,13,17,23) -54.791 estimate D2E/DX2 ! ! D102 D(18,13,17,50) 60.7283 estimate D2E/DX2 ! ! D103 D(45,13,17,21) -66.6593 estimate D2E/DX2 ! ! D104 D(45,13,17,23) 58.1415 estimate D2E/DX2 ! ! D105 D(45,13,17,50) 173.6608 estimate D2E/DX2 ! ! D106 D(7,13,18,51) -174.1858 estimate D2E/DX2 ! ! D107 D(17,13,18,51) 58.8614 estimate D2E/DX2 ! ! D108 D(45,13,18,51) -55.5771 estimate D2E/DX2 ! ! D109 D(10,14,19,24) 175.3335 estimate D2E/DX2 ! ! D110 D(20,14,19,24) 46.1481 estimate D2E/DX2 ! ! D111 D(46,14,19,24) -70.8158 estimate D2E/DX2 ! ! D112 D(10,14,20,25) -114.8101 estimate D2E/DX2 ! ! D113 D(10,14,20,26) 3.4757 estimate D2E/DX2 ! ! D114 D(10,14,20,52) 122.7156 estimate D2E/DX2 ! ! D115 D(19,14,20,25) 7.2173 estimate D2E/DX2 ! ! D116 D(19,14,20,26) 125.503 estimate D2E/DX2 ! ! D117 D(19,14,20,52) -115.2571 estimate D2E/DX2 ! ! D118 D(46,14,20,25) 120.3408 estimate D2E/DX2 ! ! D119 D(46,14,20,26) -121.3734 estimate D2E/DX2 ! ! D120 D(46,14,20,52) -2.1335 estimate D2E/DX2 ! ! D121 D(12,16,21,17) -16.8737 estimate D2E/DX2 ! ! D122 D(12,16,21,27) 104.6577 estimate D2E/DX2 ! ! D123 D(12,16,21,53) -139.1206 estimate D2E/DX2 ! ! D124 D(22,16,21,17) 111.6401 estimate D2E/DX2 ! ! D125 D(22,16,21,27) -126.8285 estimate D2E/DX2 ! ! D126 D(22,16,21,53) -10.6068 estimate D2E/DX2 ! ! D127 D(49,16,21,17) -131.0487 estimate D2E/DX2 ! ! D128 D(49,16,21,27) -9.5173 estimate D2E/DX2 ! ! D129 D(49,16,21,53) 106.7044 estimate D2E/DX2 ! ! D130 D(12,16,22,28) -58.6431 estimate D2E/DX2 ! ! D131 D(12,16,22,54) 62.1507 estimate D2E/DX2 ! ! D132 D(12,16,22,55) -177.9172 estimate D2E/DX2 ! ! D133 D(21,16,22,28) 172.7034 estimate D2E/DX2 ! ! D134 D(21,16,22,54) -66.5027 estimate D2E/DX2 ! ! D135 D(21,16,22,55) 53.4294 estimate D2E/DX2 ! ! D136 D(49,16,22,28) 53.8431 estimate D2E/DX2 ! ! D137 D(49,16,22,54) 174.6369 estimate D2E/DX2 ! ! D138 D(49,16,22,55) -65.4309 estimate D2E/DX2 ! ! D139 D(13,17,21,16) -33.3604 estimate D2E/DX2 ! ! D140 D(13,17,21,27) -157.2875 estimate D2E/DX2 ! ! D141 D(13,17,21,53) 89.1642 estimate D2E/DX2 ! ! D142 D(23,17,21,16) -158.2978 estimate D2E/DX2 ! ! D143 D(23,17,21,27) 77.7751 estimate D2E/DX2 ! ! D144 D(23,17,21,53) -35.7732 estimate D2E/DX2 ! ! D145 D(50,17,21,16) 84.9096 estimate D2E/DX2 ! ! D146 D(50,17,21,27) -39.0175 estimate D2E/DX2 ! ! D147 D(50,17,21,53) -152.5658 estimate D2E/DX2 ! ! D148 D(13,17,23,56) -177.71 estimate D2E/DX2 ! ! D149 D(13,17,23,57) -62.1615 estimate D2E/DX2 ! ! D150 D(21,17,23,56) -51.9625 estimate D2E/DX2 ! ! D151 D(21,17,23,57) 63.586 estimate D2E/DX2 ! ! D152 D(50,17,23,56) 66.5358 estimate D2E/DX2 ! ! D153 D(50,17,23,57) -177.9157 estimate D2E/DX2 ! ! D154 D(14,19,24,29) -58.5494 estimate D2E/DX2 ! ! D155 D(14,19,24,30) 71.0987 estimate D2E/DX2 ! ! D156 D(14,19,24,58) -174.8796 estimate D2E/DX2 ! ! D157 D(14,20,25,29) -45.0284 estimate D2E/DX2 ! ! D158 D(14,20,25,31) -169.7805 estimate D2E/DX2 ! ! D159 D(14,20,25,59) 74.4121 estimate D2E/DX2 ! ! D160 D(26,20,25,29) -170.1074 estimate D2E/DX2 ! ! D161 D(26,20,25,31) 65.1405 estimate D2E/DX2 ! ! D162 D(26,20,25,59) -50.6669 estimate D2E/DX2 ! ! D163 D(52,20,25,29) 76.4084 estimate D2E/DX2 ! ! D164 D(52,20,25,31) -48.3437 estimate D2E/DX2 ! ! D165 D(52,20,25,59) -164.1511 estimate D2E/DX2 ! ! D166 D(14,20,26,60) 164.5823 estimate D2E/DX2 ! ! D167 D(25,20,26,60) -70.6835 estimate D2E/DX2 ! ! D168 D(52,20,26,60) 44.8417 estimate D2E/DX2 ! ! D169 D(16,21,27,61) 58.1139 estimate D2E/DX2 ! ! D170 D(17,21,27,61) -176.5556 estimate D2E/DX2 ! ! D171 D(53,21,27,61) -60.5907 estimate D2E/DX2 ! ! D172 D(16,22,28,62) -177.1481 estimate D2E/DX2 ! ! D173 D(54,22,28,62) 60.5725 estimate D2E/DX2 ! ! D174 D(55,22,28,62) -56.3284 estimate D2E/DX2 ! ! D175 D(19,24,29,25) 14.8064 estimate D2E/DX2 ! ! D176 D(19,24,29,32) -106.5798 estimate D2E/DX2 ! ! D177 D(19,24,29,63) 136.5452 estimate D2E/DX2 ! ! D178 D(30,24,29,25) -115.5748 estimate D2E/DX2 ! ! D179 D(30,24,29,32) 123.039 estimate D2E/DX2 ! ! D180 D(30,24,29,63) 6.164 estimate D2E/DX2 ! ! D181 D(58,24,29,25) 128.4739 estimate D2E/DX2 ! ! D182 D(58,24,29,32) 7.0877 estimate D2E/DX2 ! ! D183 D(58,24,29,63) -109.7873 estimate D2E/DX2 ! ! D184 D(19,24,30,33) 56.3355 estimate D2E/DX2 ! ! D185 D(19,24,30,64) 175.8035 estimate D2E/DX2 ! ! D186 D(19,24,30,65) -65.543 estimate D2E/DX2 ! ! D187 D(29,24,30,33) -174.5502 estimate D2E/DX2 ! ! D188 D(29,24,30,64) -55.0821 estimate D2E/DX2 ! ! D189 D(29,24,30,65) 63.5713 estimate D2E/DX2 ! ! D190 D(58,24,30,33) -56.8585 estimate D2E/DX2 ! ! D191 D(58,24,30,64) 62.6096 estimate D2E/DX2 ! ! D192 D(58,24,30,65) -178.737 estimate D2E/DX2 ! ! D193 D(20,25,29,24) 33.0225 estimate D2E/DX2 ! ! D194 D(20,25,29,32) 156.9111 estimate D2E/DX2 ! ! D195 D(20,25,29,63) -90.1441 estimate D2E/DX2 ! ! D196 D(31,25,29,24) 156.854 estimate D2E/DX2 ! ! D197 D(31,25,29,32) -79.2574 estimate D2E/DX2 ! ! D198 D(31,25,29,63) 33.6874 estimate D2E/DX2 ! ! D199 D(59,25,29,24) -86.0878 estimate D2E/DX2 ! ! D200 D(59,25,29,32) 37.8008 estimate D2E/DX2 ! ! D201 D(59,25,29,63) 150.7456 estimate D2E/DX2 ! ! D202 D(20,25,31,66) -175.7043 estimate D2E/DX2 ! ! D203 D(29,25,31,66) 57.3764 estimate D2E/DX2 ! ! D204 D(59,25,31,66) -59.9717 estimate D2E/DX2 ! ! D205 D(24,29,32,67) -58.8708 estimate D2E/DX2 ! ! D206 D(25,29,32,67) 176.1918 estimate D2E/DX2 ! ! D207 D(63,29,32,67) 61.2806 estimate D2E/DX2 ! ! D208 D(24,30,33,68) 177.6498 estimate D2E/DX2 ! ! D209 D(24,30,33,69) 64.1477 estimate D2E/DX2 ! ! D210 D(64,30,33,68) 56.4016 estimate D2E/DX2 ! ! D211 D(64,30,33,69) -57.1006 estimate D2E/DX2 ! ! D212 D(65,30,33,68) -59.0487 estimate D2E/DX2 ! ! D213 D(65,30,33,69) -172.5509 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 414 maximum allowed number of steps= 414. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361849 2.029333 -0.402763 2 6 0 -0.116333 1.231096 -0.895128 3 8 0 -2.274275 1.148378 0.303347 4 6 0 -0.991082 3.171207 0.593878 5 6 0 1.250919 1.950769 -1.076819 6 8 0 -0.423909 0.587402 -2.133065 7 6 0 -3.183564 0.227877 -0.333873 8 6 0 0.236783 4.006435 0.140110 9 7 0 -2.101890 4.097636 0.853743 10 8 0 2.395068 1.063240 -1.260131 11 6 0 1.463904 3.083213 -0.038014 12 8 0 -4.259582 0.319828 0.624113 13 6 0 -2.735500 -1.257101 -0.577068 14 6 0 2.774822 -0.059745 -0.418860 15 7 0 2.679415 3.844978 -0.371402 16 6 0 -5.301270 -0.676052 0.643701 17 6 0 -3.196145 -2.223423 0.544398 18 8 0 -1.338249 -1.459032 -0.747834 19 8 0 3.578081 -0.912713 -1.264992 20 6 0 3.494184 0.245807 0.938286 21 6 0 -4.720515 -2.116328 0.832479 22 6 0 -6.271701 -0.503526 -0.553638 23 7 0 -2.818785 -3.614681 0.232596 24 6 0 4.204085 -2.085136 -0.687036 25 6 0 4.953998 -0.266853 1.017816 26 8 0 3.634032 1.625818 1.243550 27 8 0 -4.934746 -2.599606 2.160687 28 8 0 -6.868017 0.789479 -0.534847 29 6 0 5.158083 -1.710343 0.493982 30 6 0 3.211601 -3.224301 -0.322401 31 8 0 5.418450 -0.145617 2.365036 32 8 0 6.533125 -1.836010 0.124454 33 7 0 2.404220 -3.664266 -1.462269 34 1 0 -1.857880 2.503088 -1.255348 35 1 0 0.043560 0.491667 -0.115150 36 1 0 -0.755856 2.725769 1.566874 37 1 0 1.189470 2.472530 -2.037257 38 1 0 -0.609782 1.311507 -2.768606 39 1 0 -3.539451 0.666029 -1.271442 40 1 0 0.024591 4.536613 -0.792626 41 1 0 0.471843 4.757328 0.900685 42 1 0 -2.906159 3.551438 1.166757 43 1 0 -2.349689 4.541930 -0.032429 44 1 0 1.588863 2.640175 0.945691 45 1 0 -3.195333 -1.589987 -1.512808 46 1 0 1.890454 -0.668643 -0.226671 47 1 0 2.812369 4.561024 0.344350 48 1 0 2.516155 4.321545 -1.260658 49 1 0 -5.893076 -0.431853 1.530079 50 1 0 -2.640055 -1.947827 1.446135 51 1 0 -1.219078 -2.403399 -0.981929 52 1 0 2.899911 -0.201184 1.742204 53 1 0 -5.255281 -2.813388 0.180814 54 1 0 -5.751453 -0.633694 -1.504006 55 1 0 -7.074304 -1.242328 -0.502491 56 1 0 -3.175634 -4.215325 0.977896 57 1 0 -3.302125 -3.880018 -0.628867 58 1 0 4.812734 -2.485046 -1.502770 59 1 0 5.565384 0.401660 0.401484 60 1 0 3.858048 1.671866 2.196005 61 1 0 -5.903946 -2.575884 2.300221 62 1 0 -7.493688 0.795730 -1.289154 63 1 0 5.022928 -2.398454 1.332827 64 1 0 3.759860 -4.098930 0.036547 65 1 0 2.537352 -2.912606 0.476681 66 1 0 6.358780 -0.414125 2.347478 67 1 0 6.655167 -2.769174 -0.144353 68 1 0 1.819896 -4.434364 -1.128509 69 1 0 3.052363 -4.066240 -2.143156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1776696 0.0689575 0.0554948 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3963.5297522527 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.79652170 A.U. after 14 cycles Convg = 0.3323D-08 -V/T = 2.0092 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15652 -19.15196 -19.14878 -19.14873 -19.14850 Alpha occ. eigenvalues -- -19.14301 -19.13497 -19.13160 -19.12944 -19.12753 Alpha occ. eigenvalues -- -19.12613 -14.32594 -14.31088 -14.29682 -14.28731 Alpha occ. eigenvalues -- -10.29397 -10.27823 -10.24742 -10.24621 -10.24397 Alpha occ. eigenvalues -- -10.24249 -10.24006 -10.23484 -10.23320 -10.23092 Alpha occ. eigenvalues -- -10.22775 -10.22678 -10.21760 -10.21727 -10.21021 Alpha occ. eigenvalues -- -10.20360 -10.18955 -10.17115 -1.05315 -1.03584 Alpha occ. eigenvalues -- -1.02863 -1.02349 -1.02151 -1.01436 -1.00650 Alpha occ. eigenvalues -- -1.00162 -0.99387 -0.98587 -0.97109 -0.89012 Alpha occ. eigenvalues -- -0.88091 -0.87469 -0.85811 -0.77900 -0.76560 Alpha occ. eigenvalues -- -0.75907 -0.75135 -0.74292 -0.70692 -0.70023 Alpha occ. eigenvalues -- -0.68331 -0.67025 -0.63549 -0.62712 -0.62086 Alpha occ. eigenvalues -- -0.60924 -0.60189 -0.58541 -0.56571 -0.55631 Alpha occ. eigenvalues -- -0.54079 -0.53665 -0.53190 -0.52429 -0.51829 Alpha occ. eigenvalues -- -0.51264 -0.50235 -0.49558 -0.49035 -0.48493 Alpha occ. eigenvalues -- -0.48299 -0.47910 -0.47639 -0.47178 -0.46773 Alpha occ. eigenvalues -- -0.46238 -0.45896 -0.44875 -0.44331 -0.44140 Alpha occ. eigenvalues -- -0.43864 -0.43604 -0.42884 -0.42522 -0.42243 Alpha occ. eigenvalues -- -0.41637 -0.40969 -0.40502 -0.40229 -0.39959 Alpha occ. eigenvalues -- -0.39715 -0.39086 -0.37597 -0.37298 -0.37044 Alpha occ. eigenvalues -- -0.36476 -0.35647 -0.35252 -0.34832 -0.34474 Alpha occ. eigenvalues -- -0.34320 -0.33806 -0.33177 -0.32645 -0.32166 Alpha occ. eigenvalues -- -0.31853 -0.30927 -0.30630 -0.30259 -0.28953 Alpha occ. eigenvalues -- -0.28764 -0.27624 -0.27369 -0.27154 -0.26676 Alpha occ. eigenvalues -- -0.25964 -0.25241 -0.24846 -0.24649 -0.24241 Alpha occ. eigenvalues -- -0.23852 -0.23112 -0.22459 -0.21750 -0.20276 Alpha virt. eigenvalues -- 0.05396 0.05519 0.06004 0.06209 0.06986 Alpha virt. eigenvalues -- 0.07113 0.07586 0.07831 0.08552 0.09444 Alpha virt. eigenvalues -- 0.09527 0.09974 0.10290 0.10491 0.11040 Alpha virt. eigenvalues -- 0.11567 0.11792 0.12263 0.12895 0.13486 Alpha virt. eigenvalues -- 0.14067 0.14522 0.14602 0.14702 0.15479 Alpha virt. eigenvalues -- 0.15687 0.16124 0.16663 0.16745 0.16975 Alpha virt. eigenvalues -- 0.17133 0.18235 0.18354 0.18505 0.19027 Alpha virt. eigenvalues -- 0.19539 0.20113 0.20171 0.20318 0.20553 Alpha virt. eigenvalues -- 0.20970 0.21045 0.21858 0.22335 0.22548 Alpha virt. eigenvalues -- 0.23477 0.23753 0.24210 0.24572 0.25208 Alpha virt. eigenvalues -- 0.25317 0.26014 0.26636 0.26825 0.27007 Alpha virt. eigenvalues -- 0.27483 0.28184 0.28828 0.29172 0.29363 Alpha virt. eigenvalues -- 0.30827 0.30876 0.31071 0.31542 0.32691 Alpha virt. eigenvalues -- 0.32991 0.34000 0.34401 0.35249 0.36960 Alpha virt. eigenvalues -- 0.37582 0.49317 0.50577 0.51305 0.52790 Alpha virt. eigenvalues -- 0.53282 0.54268 0.54652 0.55286 0.56121 Alpha virt. eigenvalues -- 0.56374 0.56503 0.57362 0.57523 0.58166 Alpha virt. eigenvalues -- 0.58199 0.58895 0.59130 0.59785 0.60531 Alpha virt. eigenvalues -- 0.60903 0.60997 0.61712 0.61810 0.63514 Alpha virt. eigenvalues -- 0.63844 0.63949 0.65096 0.66005 0.66822 Alpha virt. eigenvalues -- 0.67435 0.68487 0.68618 0.69168 0.69364 Alpha virt. eigenvalues -- 0.69603 0.70337 0.70999 0.71662 0.72105 Alpha virt. eigenvalues -- 0.72695 0.73206 0.73586 0.74007 0.74704 Alpha virt. eigenvalues -- 0.75299 0.75703 0.76478 0.76684 0.77139 Alpha virt. eigenvalues -- 0.77638 0.78636 0.78811 0.79893 0.80186 Alpha virt. eigenvalues -- 0.80419 0.80595 0.81367 0.81730 0.81808 Alpha virt. eigenvalues -- 0.82623 0.83491 0.83762 0.84357 0.85021 Alpha virt. eigenvalues -- 0.85160 0.85429 0.86245 0.86703 0.86949 Alpha virt. eigenvalues -- 0.87209 0.87556 0.88142 0.88482 0.88603 Alpha virt. eigenvalues -- 0.89310 0.89803 0.90169 0.90619 0.90921 Alpha virt. eigenvalues -- 0.90962 0.91306 0.92179 0.92525 0.93079 Alpha virt. eigenvalues -- 0.93731 0.93989 0.94205 0.94679 0.94728 Alpha virt. eigenvalues -- 0.95740 0.96036 0.96509 0.96731 0.97433 Alpha virt. eigenvalues -- 0.97722 0.97793 0.98485 0.98682 0.99341 Alpha virt. eigenvalues -- 0.99845 1.00039 1.00287 1.01039 1.01681 Alpha virt. eigenvalues -- 1.02816 1.03849 1.04599 1.05705 1.06383 Alpha virt. eigenvalues -- 1.06943 1.07447 1.07852 1.08781 1.09693 Alpha virt. eigenvalues -- 1.09899 1.11209 1.11589 1.13111 1.14017 Alpha virt. eigenvalues -- 1.14645 1.15268 1.17217 1.18354 1.19585 Alpha virt. eigenvalues -- 1.20404 1.20528 1.21100 1.22539 1.23291 Alpha virt. eigenvalues -- 1.24714 1.25540 1.26177 1.26940 1.27975 Alpha virt. eigenvalues -- 1.28201 1.28654 1.29566 1.31265 1.32894 Alpha virt. eigenvalues -- 1.34287 1.34866 1.36581 1.36940 1.37408 Alpha virt. eigenvalues -- 1.38487 1.38802 1.39754 1.41029 1.43140 Alpha virt. eigenvalues -- 1.43905 1.44875 1.45899 1.47775 1.48729 Alpha virt. eigenvalues -- 1.50431 1.51101 1.52670 1.52979 1.53803 Alpha virt. eigenvalues -- 1.54744 1.55132 1.56401 1.56987 1.57488 Alpha virt. eigenvalues -- 1.59284 1.59640 1.60610 1.61092 1.62574 Alpha virt. eigenvalues -- 1.64600 1.65636 1.67007 1.68061 1.68719 Alpha virt. eigenvalues -- 1.69180 1.69870 1.70816 1.71288 1.71941 Alpha virt. eigenvalues -- 1.72457 1.73281 1.73691 1.73985 1.74545 Alpha virt. eigenvalues -- 1.75191 1.76004 1.76213 1.76578 1.77737 Alpha virt. eigenvalues -- 1.78539 1.79501 1.80308 1.80662 1.81130 Alpha virt. eigenvalues -- 1.81914 1.82730 1.83581 1.83864 1.84980 Alpha virt. eigenvalues -- 1.86572 1.87092 1.87636 1.87886 1.88834 Alpha virt. eigenvalues -- 1.89311 1.89504 1.89924 1.90343 1.91131 Alpha virt. eigenvalues -- 1.91968 1.92458 1.92969 1.94021 1.94892 Alpha virt. eigenvalues -- 1.95165 1.95570 1.97623 1.97981 1.98222 Alpha virt. eigenvalues -- 1.98518 2.00037 2.00373 2.00777 2.01543 Alpha virt. eigenvalues -- 2.01902 2.02845 2.04335 2.05525 2.06288 Alpha virt. eigenvalues -- 2.06484 2.07082 2.07893 2.08128 2.08545 Alpha virt. eigenvalues -- 2.09225 2.10124 2.10893 2.11209 2.11687 Alpha virt. eigenvalues -- 2.11900 2.12375 2.13371 2.14586 2.15322 Alpha virt. eigenvalues -- 2.15623 2.16256 2.17383 2.17925 2.18585 Alpha virt. eigenvalues -- 2.19688 2.20088 2.20830 2.21489 2.22633 Alpha virt. eigenvalues -- 2.23834 2.24337 2.26945 2.27810 2.28103 Alpha virt. eigenvalues -- 2.29227 2.29442 2.30375 2.31167 2.31239 Alpha virt. eigenvalues -- 2.31623 2.33584 2.34245 2.34711 2.36827 Alpha virt. eigenvalues -- 2.37010 2.39069 2.39629 2.40114 2.41116 Alpha virt. eigenvalues -- 2.41414 2.43040 2.43922 2.44270 2.45205 Alpha virt. eigenvalues -- 2.46502 2.47024 2.47638 2.48086 2.48470 Alpha virt. eigenvalues -- 2.49281 2.49849 2.50530 2.51594 2.52265 Alpha virt. eigenvalues -- 2.53390 2.53556 2.55083 2.55733 2.57013 Alpha virt. eigenvalues -- 2.57623 2.58988 2.59340 2.60308 2.62306 Alpha virt. eigenvalues -- 2.63844 2.64451 2.66087 2.67051 2.67485 Alpha virt. eigenvalues -- 2.70087 2.72439 2.72819 2.74033 2.74581 Alpha virt. eigenvalues -- 2.76101 2.77531 2.78493 2.79809 2.82396 Alpha virt. eigenvalues -- 2.82648 2.84576 2.86802 2.87730 2.88796 Alpha virt. eigenvalues -- 2.89951 2.90629 2.92108 2.94011 2.94780 Alpha virt. eigenvalues -- 2.97760 2.99679 3.01022 3.02276 3.06337 Alpha virt. eigenvalues -- 3.09965 3.10572 3.11236 3.12880 3.70916 Alpha virt. eigenvalues -- 3.73509 3.76335 3.78445 3.79911 3.82367 Alpha virt. eigenvalues -- 3.86108 3.88657 3.91598 3.92735 3.93658 Alpha virt. eigenvalues -- 4.01929 4.03944 4.10787 4.14786 4.27833 Alpha virt. eigenvalues -- 4.29282 4.31238 4.32233 4.35206 4.38324 Alpha virt. eigenvalues -- 4.39914 4.44178 4.48467 4.54994 4.55779 Alpha virt. eigenvalues -- 4.60018 4.61720 4.62649 4.67344 4.71724 Alpha virt. eigenvalues -- 4.74681 4.77765 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.126317 2 C 0.090676 3 O -0.509285 4 C -0.013292 5 C 0.159044 6 O -0.607301 7 C 0.383549 8 C -0.277844 9 N -0.716886 10 O -0.504363 11 C 0.004298 12 O -0.494205 13 C 0.098602 14 C 0.386580 15 N -0.681135 16 C 0.106909 17 C -0.004459 18 O -0.606404 19 O -0.501577 20 C 0.064043 21 C 0.109457 22 C -0.053707 23 N -0.740889 24 C 0.125938 25 C 0.126879 26 O -0.599911 27 O -0.633595 28 O -0.610307 29 C 0.084501 30 C -0.175755 31 O -0.658102 32 O -0.640601 33 N -0.692341 34 H 0.091336 35 H 0.170268 36 H 0.145205 37 H 0.103759 38 H 0.371215 39 H 0.120125 40 H 0.105095 41 H 0.151307 42 H 0.313293 43 H 0.280914 44 H 0.137157 45 H 0.099822 46 H 0.142036 47 H 0.285407 48 H 0.277439 49 H 0.153666 50 H 0.179912 51 H 0.410864 52 H 0.122725 53 H 0.099096 54 H 0.123875 55 H 0.116633 56 H 0.320963 57 H 0.286382 58 H 0.132897 59 H 0.168466 60 H 0.401445 61 H 0.388505 62 H 0.392717 63 H 0.121892 64 H 0.111892 65 H 0.152227 66 H 0.405427 67 H 0.387394 68 H 0.294923 69 H 0.288890 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.217652 2 C 0.260944 3 O -0.509285 4 C 0.131913 5 C 0.262803 6 O -0.236086 7 C 0.503674 8 C -0.021442 9 N -0.122679 10 O -0.504363 11 C 0.141455 12 O -0.494205 13 C 0.198424 14 C 0.528616 15 N -0.118289 16 C 0.260575 17 C 0.175453 18 O -0.195540 19 O -0.501577 20 C 0.186768 21 C 0.208553 22 C 0.186801 23 N -0.133544 24 C 0.258835 25 C 0.295344 26 O -0.198466 27 O -0.245091 28 O -0.217590 29 C 0.206393 30 C 0.088364 31 O -0.252675 32 O -0.253207 33 N -0.108528 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 19208.8162 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8595 Y= -5.8961 Z= -1.6439 Tot= 7.8154 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.035762939 RMS 0.006220708 Step number 1 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00287 0.00288 0.00310 Eigenvalues --- 0.00361 0.00371 0.00411 0.00520 0.00701 Eigenvalues --- 0.00730 0.00771 0.00839 0.00904 0.00982 Eigenvalues --- 0.01009 0.01132 0.01143 0.01164 0.01293 Eigenvalues --- 0.01301 0.01303 0.01311 0.01374 0.01400 Eigenvalues --- 0.01424 0.01801 0.01924 0.02799 0.02831 Eigenvalues --- 0.02879 0.02974 0.03323 0.03513 0.03793 Eigenvalues --- 0.03801 0.03957 0.04068 0.04085 0.04179 Eigenvalues --- 0.04182 0.04439 0.04513 0.04595 0.04641 Eigenvalues --- 0.04660 0.04663 0.04691 0.04691 0.04697 Eigenvalues --- 0.04727 0.04803 0.04804 0.04905 0.04925 Eigenvalues --- 0.05079 0.05104 0.05206 0.05239 0.05272 Eigenvalues --- 0.05322 0.05404 0.05483 0.05502 0.05594 Eigenvalues --- 0.05596 0.05725 0.05907 0.06036 0.06591 Eigenvalues --- 0.06891 0.07040 0.07191 0.07242 0.07334 Eigenvalues --- 0.07550 0.07556 0.07662 0.07757 0.07785 Eigenvalues --- 0.08671 0.09574 0.09983 0.10312 0.11567 Eigenvalues --- 0.11586 0.11626 0.11817 0.12712 0.12887 Eigenvalues --- 0.13119 0.13463 0.13838 0.15054 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16482 Eigenvalues --- 0.16670 0.17163 0.17292 0.17402 0.18063 Eigenvalues --- 0.18074 0.18255 0.18309 0.18807 0.19257 Eigenvalues --- 0.19405 0.19616 0.19982 0.20159 0.20826 Eigenvalues --- 0.21199 0.21969 0.22017 0.24853 0.25000 Eigenvalues --- 0.25000 0.25009 0.25743 0.25898 0.26030 Eigenvalues --- 0.26161 0.26296 0.26426 0.26472 0.27045 Eigenvalues --- 0.27214 0.27293 0.27293 0.27298 0.27558 Eigenvalues --- 0.27579 0.34162 0.34167 0.34230 0.34271 Eigenvalues --- 0.34278 0.34301 0.34311 0.34316 0.34326 Eigenvalues --- 0.34370 0.34392 0.34408 0.34422 0.34428 Eigenvalues --- 0.34481 0.34575 0.34670 0.34696 0.34723 Eigenvalues --- 0.35164 0.35209 0.35269 0.35417 0.35789 Eigenvalues --- 0.36258 0.36408 0.36869 0.37016 0.37452 Eigenvalues --- 0.37773 0.38023 0.38034 0.39274 0.40963 Eigenvalues --- 0.41055 0.41081 0.41164 0.41862 0.42152 Eigenvalues --- 0.42419 0.43893 0.43913 0.43959 0.44016 Eigenvalues --- 0.44050 0.44090 0.44123 0.44159 0.51149 Eigenvalues --- 0.51342 0.51377 0.51477 0.51486 0.51629 Eigenvalues --- 0.517611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=3.749D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.444D-01. Angle between NR and scaled steps= 54.08 degrees. Angle between quadratic step and forces= 17.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16471572 RMS(Int)= 0.00330517 Iteration 2 RMS(Cart)= 0.00856040 RMS(Int)= 0.00009091 Iteration 3 RMS(Cart)= 0.00002502 RMS(Int)= 0.00009057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94634 -0.00714 0.00000 -0.01492 -0.01497 2.93137 R2 2.74316 -0.01477 0.00000 -0.02364 -0.02364 2.71951 R3 2.94860 -0.01272 0.00000 -0.02434 -0.02431 2.92429 R4 2.06784 0.00576 0.00000 0.00979 0.00979 2.07763 R5 2.93992 -0.00323 0.00000 -0.00605 -0.00602 2.93390 R6 2.70002 0.00007 0.00000 0.00011 0.00011 2.70012 R7 2.05337 0.00379 0.00000 0.00636 0.00636 2.05973 R8 2.72552 -0.02619 0.00000 -0.04111 -0.04111 2.68441 R9 2.93435 -0.01040 0.00000 -0.02094 -0.02100 2.91335 R10 2.77712 0.00320 0.00000 0.00531 0.00531 2.78243 R11 2.07049 0.00128 0.00000 0.00219 0.00219 2.07268 R12 2.75822 -0.02662 0.00000 -0.04332 -0.04332 2.71490 R13 2.93176 -0.00733 0.00000 -0.01457 -0.01459 2.91717 R14 2.06876 0.00383 0.00000 0.00652 0.00652 2.07527 R15 1.85423 -0.00906 0.00000 -0.01199 -0.01199 1.84225 R16 2.72803 -0.00988 0.00000 -0.01661 -0.01663 2.71140 R17 2.96697 -0.00912 0.00000 -0.01790 -0.01795 2.94902 R18 2.06808 0.00333 0.00000 0.00567 0.00567 2.07375 R19 2.92138 -0.00059 0.00000 0.00051 0.00060 2.92198 R20 2.06673 0.00590 0.00000 0.01003 0.01003 2.07677 R21 2.06799 -0.00060 0.00000 -0.00102 -0.00102 2.06698 R22 1.93007 -0.00080 0.00000 -0.00117 -0.00117 1.92890 R23 1.93095 -0.00107 0.00000 -0.00157 -0.00157 1.92938 R24 2.74697 -0.03576 0.00000 -0.05748 -0.05748 2.68948 R25 2.78303 -0.00177 0.00000 -0.00295 -0.00295 2.78009 R26 2.05240 0.00577 0.00000 0.00966 0.00966 2.06205 R27 2.72362 -0.01299 0.00000 -0.02051 -0.02051 2.70311 R28 2.92978 -0.00951 0.00000 -0.01642 -0.01644 2.91335 R29 2.68730 -0.00545 0.00000 -0.00818 -0.00818 2.67912 R30 2.06825 0.00761 0.00000 0.01295 0.01295 2.08120 R31 2.73111 -0.01696 0.00000 -0.02706 -0.02710 2.70401 R32 2.95951 -0.00516 0.00000 -0.00949 -0.00954 2.94997 R33 2.06128 0.00497 0.00000 0.00841 0.00841 2.06968 R34 1.92965 -0.00225 0.00000 -0.00328 -0.00328 1.92637 R35 1.93136 -0.00080 0.00000 -0.00118 -0.00118 1.93018 R36 2.95626 -0.01056 0.00000 -0.02155 -0.02151 2.93476 R37 2.93067 -0.01291 0.00000 -0.02482 -0.02482 2.90585 R38 2.06624 0.00158 0.00000 0.00268 0.00268 2.06891 R39 2.93861 -0.01265 0.00000 -0.02432 -0.02429 2.91432 R40 2.78709 -0.00137 0.00000 -0.00231 -0.00231 2.78478 R41 2.06864 0.00018 0.00000 0.00030 0.00030 2.06894 R42 1.85235 -0.00926 0.00000 -0.01222 -0.01222 1.84013 R43 2.73879 -0.01756 0.00000 -0.02993 -0.02992 2.70887 R44 2.92767 -0.00990 0.00000 -0.01844 -0.01844 2.90923 R45 2.68393 0.00441 0.00000 0.00660 0.00660 2.69053 R46 2.06944 0.00398 0.00000 0.00678 0.00678 2.07622 R47 2.70144 0.00466 0.00000 0.00712 0.00712 2.70856 R48 2.06710 0.00707 0.00000 0.01202 0.01202 2.07912 R49 2.69099 0.00218 0.00000 0.00329 0.00329 2.69428 R50 2.06214 0.00756 0.00000 0.01280 0.01280 2.07494 R51 2.06371 0.00704 0.00000 0.01193 0.01193 2.07565 R52 1.93047 -0.00264 0.00000 -0.00386 -0.00386 1.92661 R53 1.93283 -0.00052 0.00000 -0.00076 -0.00076 1.93207 R54 2.95510 -0.01058 0.00000 -0.02112 -0.02107 2.93403 R55 2.93710 -0.00959 0.00000 -0.01854 -0.01854 2.91856 R56 2.06647 0.00225 0.00000 0.00382 0.00382 2.07029 R57 2.92738 -0.01714 0.00000 -0.03120 -0.03116 2.89621 R58 2.70265 -0.00168 0.00000 -0.00257 -0.00257 2.70008 R59 2.07058 0.00102 0.00000 0.00175 0.00175 2.07233 R60 1.85104 -0.00882 0.00000 -0.01161 -0.01161 1.83943 R61 1.85095 -0.00865 0.00000 -0.01139 -0.01139 1.83956 R62 1.85201 -0.01029 0.00000 -0.01357 -0.01357 1.83844 R63 2.70111 0.00737 0.00000 0.01125 0.01125 2.71236 R64 2.06614 0.00588 0.00000 0.00998 0.00998 2.07612 R65 2.76749 0.00892 0.00000 0.01465 0.01465 2.78214 R66 2.06526 0.00840 0.00000 0.01425 0.01425 2.07952 R67 2.06171 0.00408 0.00000 0.00690 0.00690 2.06860 R68 1.84829 -0.00725 0.00000 -0.00951 -0.00951 1.83878 R69 1.84956 -0.00840 0.00000 -0.01105 -0.01105 1.83852 R70 1.93259 -0.00285 0.00000 -0.00416 -0.00416 1.92843 R71 1.93203 -0.00158 0.00000 -0.00231 -0.00231 1.92972 A1 1.92307 0.00949 0.00000 0.02658 0.02700 1.95006 A2 1.96769 0.01226 0.00000 0.02738 0.02744 1.99513 A3 1.91530 -0.00829 0.00000 -0.02032 -0.02039 1.89491 A4 1.85749 -0.01549 0.00000 -0.03752 -0.03793 1.81956 A5 1.93566 0.00037 0.00000 -0.00266 -0.00270 1.93296 A6 1.86350 0.00135 0.00000 0.00562 0.00570 1.86920 A7 2.09683 -0.01198 0.00000 -0.02695 -0.02693 2.06990 A8 1.90953 -0.00018 0.00000 0.00089 0.00109 1.91063 A9 1.81241 0.00582 0.00000 0.01267 0.01271 1.82512 A10 1.87173 0.00932 0.00000 0.01937 0.01926 1.89098 A11 1.84347 0.00350 0.00000 0.01233 0.01255 1.85601 A12 1.92520 -0.00714 0.00000 -0.02019 -0.02029 1.90491 A13 2.17571 -0.01202 0.00000 -0.02431 -0.02431 2.15140 A14 1.97673 -0.00788 0.00000 -0.01809 -0.01810 1.95863 A15 1.97651 0.00078 0.00000 0.00089 0.00093 1.97744 A16 1.89729 0.00000 0.00000 -0.00252 -0.00250 1.89479 A17 1.88629 0.00638 0.00000 0.01679 0.01685 1.90314 A18 1.88433 0.00226 0.00000 0.00457 0.00440 1.88873 A19 1.83541 -0.00099 0.00000 -0.00023 -0.00029 1.83512 A20 2.00677 -0.01638 0.00000 -0.04068 -0.04078 1.96599 A21 1.96072 0.00918 0.00000 0.02074 0.02077 1.98149 A22 1.84794 0.00297 0.00000 0.00996 0.00977 1.85771 A23 2.00461 0.00625 0.00000 0.01621 0.01645 2.02106 A24 1.79633 -0.00020 0.00000 -0.00377 -0.00380 1.79253 A25 1.82064 -0.00150 0.00000 -0.00116 -0.00140 1.81924 A26 1.84367 -0.00009 0.00000 -0.00022 -0.00022 1.84345 A27 1.70730 0.01207 0.00000 0.02882 0.02873 1.73603 A28 2.08536 -0.01424 0.00000 -0.03468 -0.03461 2.05075 A29 1.90499 0.00140 0.00000 0.00147 0.00136 1.90635 A30 1.95600 -0.00364 0.00000 -0.00845 -0.00843 1.94757 A31 1.87615 0.00003 0.00000 0.00214 0.00216 1.87830 A32 1.91641 0.00564 0.00000 0.01398 0.01393 1.93034 A33 1.91784 0.00998 0.00000 0.02291 0.02290 1.94074 A34 1.93538 -0.00328 0.00000 -0.00821 -0.00829 1.92709 A35 1.91328 -0.00520 0.00000 -0.01275 -0.01276 1.90052 A36 1.92329 -0.00232 0.00000 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D199 -1.50252 0.00349 0.00000 0.01200 0.01195 -1.49056 D200 0.65975 0.00269 0.00000 0.00812 0.00817 0.66792 D201 2.63101 0.00557 0.00000 0.01909 0.01909 2.65010 D202 -3.06662 0.00123 0.00000 0.00341 0.00345 -3.06317 D203 1.00141 0.00083 0.00000 0.00461 0.00466 1.00607 D204 -1.04670 -0.00004 0.00000 -0.00019 -0.00028 -1.04699 D205 -1.02749 -0.00472 0.00000 -0.01372 -0.01378 -1.04127 D206 3.07513 0.00198 0.00000 0.00428 0.00426 3.07939 D207 1.06955 0.00050 0.00000 0.00075 0.00083 1.07037 D208 3.10057 -0.00043 0.00000 0.00084 0.00082 3.10140 D209 1.11959 -0.00227 0.00000 -0.00542 -0.00557 1.11402 D210 0.98439 0.00438 0.00000 0.01158 0.01178 0.99618 D211 -0.99659 0.00253 0.00000 0.00531 0.00539 -0.99120 D212 -1.03059 -0.00185 0.00000 -0.00566 -0.00565 -1.03624 D213 -3.01158 -0.00370 0.00000 -0.01192 -0.01204 -3.02362 Item Value Threshold Converged? Maximum Force 0.035763 0.002500 NO RMS Force 0.006221 0.001667 NO Maximum Displacement 0.683781 0.010000 NO RMS Displacement 0.169539 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280429 2.014738 -0.364234 2 6 0 -0.039986 1.233347 -0.871183 3 8 0 -2.195613 1.159758 0.344616 4 6 0 -0.954613 3.142872 0.643639 5 6 0 1.303134 1.995142 -1.032788 6 8 0 -0.350740 0.601002 -2.114230 7 6 0 -3.061616 0.238442 -0.302777 8 6 0 0.260901 3.983571 0.204866 9 7 0 -2.092644 4.041231 0.900150 10 8 0 2.416506 1.113417 -1.249486 11 6 0 1.516506 3.099343 0.024674 12 8 0 -4.211341 0.357982 0.547235 13 6 0 -2.583056 -1.242574 -0.416372 14 6 0 2.709782 -0.019742 -0.439872 15 7 0 2.721331 3.879045 -0.299000 16 6 0 -5.228393 -0.647407 0.517146 17 6 0 -3.133957 -2.150711 0.701019 18 8 0 -1.173115 -1.390020 -0.433202 19 8 0 3.480273 -0.848109 -1.316016 20 6 0 3.409899 0.191783 0.939257 21 6 0 -4.667898 -2.060957 0.832669 22 6 0 -6.062863 -0.573715 -0.772345 23 7 0 -2.683263 -3.537216 0.486309 24 6 0 4.018947 -2.064555 -0.782228 25 6 0 4.825336 -0.409767 1.008075 26 8 0 3.587729 1.558909 1.294859 27 8 0 -4.993690 -2.484597 2.162617 28 8 0 -6.658847 0.718114 -0.865905 29 6 0 4.959299 -1.822555 0.429302 30 6 0 2.953039 -3.141779 -0.484383 31 8 0 5.248320 -0.371372 2.372309 32 8 0 6.342439 -1.999047 0.088836 33 7 0 2.132702 -3.453330 -1.666536 34 1 0 -1.774761 2.484561 -1.226593 35 1 0 0.130559 0.468314 -0.113784 36 1 0 -0.724236 2.687810 1.614644 37 1 0 1.238507 2.540740 -1.983662 38 1 0 -0.545424 1.326047 -2.736152 39 1 0 -3.335739 0.632402 -1.289641 40 1 0 0.040006 4.518221 -0.729536 41 1 0 0.470100 4.732183 0.974416 42 1 0 -2.889934 3.476288 1.195204 43 1 0 -2.351071 4.494842 0.022733 44 1 0 1.663599 2.636270 1.001724 45 1 0 -2.956982 -1.635969 -1.374669 46 1 0 1.785938 -0.586317 -0.281658 47 1 0 2.856749 4.585110 0.423695 48 1 0 2.555927 4.374289 -1.176867 49 1 0 -5.903479 -0.361963 1.330420 50 1 0 -2.680949 -1.816334 1.639979 51 1 0 -1.001730 -2.335543 -0.590724 52 1 0 2.779549 -0.266895 1.713461 53 1 0 -5.127843 -2.797449 0.157006 54 1 0 -5.438079 -0.759374 -1.655976 55 1 0 -6.852235 -1.337085 -0.747675 56 1 0 -3.089116 -4.120174 1.217654 57 1 0 -3.068369 -3.865560 -0.402062 58 1 0 4.626249 -2.453137 -1.607103 59 1 0 5.484956 0.246812 0.428072 60 1 0 3.799145 1.555167 2.244997 61 1 0 -5.964724 -2.478472 2.230899 62 1 0 -7.210973 0.702111 -1.666756 63 1 0 4.752329 -2.543146 1.232367 64 1 0 3.462129 -4.055346 -0.142076 65 1 0 2.285063 -2.822765 0.322037 66 1 0 6.168191 -0.688616 2.373140 67 1 0 6.440962 -2.914540 -0.225333 68 1 0 1.483284 -4.194784 -1.402182 69 1 0 2.745961 -3.856945 -2.376318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1796050 0.0722516 0.0580984 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4014.1486484029 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.82448013 A.U. after 12 cycles Convg = 0.3533D-08 -V/T = 2.0090 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014627567 RMS 0.003293491 Step number 2 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.58D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00288 0.00290 0.00312 Eigenvalues --- 0.00361 0.00371 0.00411 0.00520 0.00701 Eigenvalues --- 0.00730 0.00771 0.00838 0.00914 0.00974 Eigenvalues --- 0.01025 0.01149 0.01166 0.01209 0.01293 Eigenvalues --- 0.01301 0.01303 0.01311 0.01374 0.01403 Eigenvalues --- 0.01423 0.01799 0.01933 0.02834 0.02871 Eigenvalues --- 0.02920 0.03021 0.03370 0.03583 0.03776 Eigenvalues --- 0.03858 0.03973 0.04022 0.04146 0.04217 Eigenvalues --- 0.04240 0.04487 0.04518 0.04591 0.04613 Eigenvalues --- 0.04628 0.04640 0.04645 0.04668 0.04712 Eigenvalues --- 0.04724 0.04794 0.04886 0.04903 0.04977 Eigenvalues --- 0.05106 0.05116 0.05230 0.05259 0.05308 Eigenvalues --- 0.05355 0.05376 0.05429 0.05557 0.05627 Eigenvalues --- 0.05707 0.05722 0.05939 0.05978 0.06677 Eigenvalues --- 0.06861 0.07134 0.07182 0.07225 0.07254 Eigenvalues --- 0.07459 0.07475 0.07582 0.07699 0.07990 Eigenvalues --- 0.08778 0.09439 0.10074 0.10158 0.11331 Eigenvalues --- 0.11465 0.11677 0.11852 0.12694 0.12952 Eigenvalues --- 0.13060 0.13352 0.13708 0.14942 0.15540 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16092 0.16292 Eigenvalues --- 0.16543 0.16721 0.17309 0.17324 0.17962 Eigenvalues --- 0.18193 0.18208 0.18493 0.18829 0.19195 Eigenvalues --- 0.19281 0.19464 0.20016 0.20255 0.20719 Eigenvalues --- 0.21288 0.21940 0.22083 0.24192 0.24822 Eigenvalues --- 0.24973 0.25542 0.25806 0.25882 0.26049 Eigenvalues --- 0.26202 0.26285 0.26441 0.26886 0.27058 Eigenvalues --- 0.27240 0.27289 0.27297 0.27482 0.27519 Eigenvalues --- 0.28951 0.33823 0.34167 0.34168 0.34234 Eigenvalues --- 0.34278 0.34284 0.34308 0.34316 0.34320 Eigenvalues --- 0.34371 0.34385 0.34405 0.34422 0.34433 Eigenvalues --- 0.34470 0.34569 0.34655 0.34700 0.34717 Eigenvalues --- 0.35161 0.35176 0.35305 0.35320 0.35698 Eigenvalues --- 0.35960 0.36513 0.36686 0.37295 0.37390 Eigenvalues --- 0.37939 0.38005 0.38338 0.39543 0.40989 Eigenvalues --- 0.41066 0.41159 0.41194 0.42032 0.42132 Eigenvalues --- 0.42574 0.43893 0.43916 0.43957 0.44017 Eigenvalues --- 0.44051 0.44100 0.44123 0.44162 0.51050 Eigenvalues --- 0.51300 0.51359 0.51445 0.51487 0.51607 Eigenvalues --- 0.517551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.10086 -1.10086 Cosine: 0.984 > 0.970 Length: 1.016 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.145 Iteration 1 RMS(Cart)= 0.16761886 RMS(Int)= 0.00475846 Iteration 2 RMS(Cart)= 0.01416424 RMS(Int)= 0.00005249 Iteration 3 RMS(Cart)= 0.00008039 RMS(Int)= 0.00004804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004804 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93137 -0.00456 -0.00240 -0.00346 -0.00592 2.92545 R2 2.71951 -0.00613 -0.00378 0.00061 -0.00318 2.71634 R3 2.92429 -0.00521 -0.00389 -0.00021 -0.00413 2.92016 R4 2.07763 0.00347 0.00157 0.00069 0.00226 2.07989 R5 2.93390 -0.00047 -0.00096 0.00023 -0.00076 2.93314 R6 2.70012 -0.00015 0.00002 -0.00014 -0.00012 2.70000 R7 2.05973 -0.00073 0.00102 -0.00217 -0.00115 2.05857 R8 2.68441 -0.01463 -0.00658 -0.00189 -0.00847 2.67594 R9 2.91335 -0.00653 -0.00336 -0.00080 -0.00414 2.90921 R10 2.78243 -0.00055 0.00085 -0.00174 -0.00090 2.78154 R11 2.07268 0.00049 0.00035 -0.00010 0.00025 2.07293 R12 2.71490 -0.00695 -0.00693 0.00452 -0.00241 2.71249 R13 2.91717 -0.00311 -0.00233 0.00165 -0.00065 2.91653 R14 2.07527 0.00266 0.00104 0.00078 0.00182 2.07709 R15 1.84225 -0.00348 -0.00192 0.00041 -0.00151 1.84073 R16 2.71140 -0.00442 -0.00266 0.00012 -0.00255 2.70885 R17 2.94902 -0.00390 -0.00287 0.00041 -0.00247 2.94655 R18 2.07375 0.00186 0.00091 0.00027 0.00118 2.07493 R19 2.92198 -0.00082 0.00010 0.00129 0.00146 2.92344 R20 2.07677 0.00278 0.00160 0.00001 0.00162 2.07838 R21 2.06698 0.00038 -0.00016 0.00059 0.00042 2.06740 R22 1.92890 -0.00052 -0.00019 -0.00010 -0.00029 1.92861 R23 1.92938 -0.00032 -0.00025 0.00012 -0.00013 1.92925 R24 2.68948 -0.01428 -0.00919 0.00194 -0.00726 2.68223 R25 2.78009 -0.00269 -0.00047 -0.00161 -0.00208 2.77800 R26 2.06205 0.00158 0.00154 -0.00096 0.00058 2.06263 R27 2.70311 -0.00659 -0.00328 -0.00024 -0.00351 2.69960 R28 2.91335 -0.00465 -0.00263 -0.00011 -0.00272 2.91063 R29 2.67912 -0.00275 -0.00131 -0.00016 -0.00147 2.67765 R30 2.08120 0.00366 0.00207 0.00009 0.00216 2.08336 R31 2.70401 -0.00530 -0.00433 0.00239 -0.00191 2.70210 R32 2.94997 0.00033 -0.00153 0.00320 0.00169 2.95166 R33 2.06968 0.00208 0.00134 -0.00022 0.00112 2.07081 R34 1.92637 -0.00074 -0.00053 0.00021 -0.00032 1.92605 R35 1.93018 -0.00017 -0.00019 0.00014 -0.00005 1.93013 R36 2.93476 -0.00398 -0.00344 0.00118 -0.00226 2.93250 R37 2.90585 -0.00471 -0.00397 0.00156 -0.00241 2.90344 R38 2.06891 0.00075 0.00043 0.00001 0.00044 2.06935 R39 2.91432 -0.00599 -0.00388 -0.00016 -0.00405 2.91027 R40 2.78478 -0.00031 -0.00037 0.00029 -0.00008 2.78470 R41 2.06894 0.00018 0.00005 0.00008 0.00013 2.06907 R42 1.84013 -0.00303 -0.00195 0.00073 -0.00122 1.83891 R43 2.70887 -0.00826 -0.00479 0.00022 -0.00455 2.70432 R44 2.90923 -0.00542 -0.00295 -0.00130 -0.00427 2.90496 R45 2.69053 0.00041 0.00106 -0.00118 -0.00012 2.69041 R46 2.07622 0.00160 0.00108 -0.00024 0.00085 2.07707 R47 2.70856 0.00111 0.00114 -0.00079 0.00035 2.70891 R48 2.07912 0.00304 0.00192 -0.00024 0.00168 2.08080 R49 2.69428 -0.00119 0.00053 -0.00161 -0.00108 2.69320 R50 2.07494 0.00315 0.00205 -0.00034 0.00170 2.07664 R51 2.07565 0.00288 0.00191 -0.00037 0.00154 2.07718 R52 1.92661 -0.00068 -0.00062 0.00038 -0.00024 1.92637 R53 1.93207 -0.00015 -0.00012 0.00006 -0.00006 1.93201 R54 2.93403 -0.00477 -0.00337 0.00040 -0.00299 2.93104 R55 2.91856 -0.00314 -0.00297 0.00157 -0.00140 2.91716 R56 2.07029 0.00137 0.00061 0.00028 0.00090 2.07119 R57 2.89621 -0.00807 -0.00498 -0.00035 -0.00537 2.89085 R58 2.70008 0.00062 -0.00041 0.00104 0.00063 2.70071 R59 2.07233 0.00087 0.00028 0.00035 0.00063 2.07296 R60 1.83943 -0.00277 -0.00186 0.00076 -0.00110 1.83833 R61 1.83956 -0.00325 -0.00182 0.00043 -0.00139 1.83816 R62 1.83844 -0.00348 -0.00217 0.00074 -0.00143 1.83701 R63 2.71236 0.00243 0.00180 -0.00074 0.00106 2.71342 R64 2.07612 0.00229 0.00160 -0.00041 0.00118 2.07731 R65 2.78214 0.00014 0.00234 -0.00337 -0.00103 2.78111 R66 2.07952 0.00370 0.00228 -0.00021 0.00207 2.08159 R67 2.06860 0.00135 0.00110 -0.00049 0.00061 2.06921 R68 1.83878 -0.00236 -0.00152 0.00057 -0.00095 1.83783 R69 1.83852 -0.00309 -0.00177 0.00046 -0.00131 1.83721 R70 1.92843 -0.00092 -0.00067 0.00028 -0.00039 1.92804 R71 1.92972 -0.00085 -0.00037 -0.00008 -0.00045 1.92927 A1 1.95006 0.00331 0.00432 0.00187 0.00630 1.95637 A2 1.99513 0.00633 0.00439 -0.00569 -0.00157 1.99356 A3 1.89491 -0.00367 -0.00326 -0.00038 -0.00356 1.89135 A4 1.81956 -0.00487 -0.00607 0.01132 0.00528 1.82484 A5 1.93296 -0.00166 -0.00043 -0.00893 -0.00941 1.92355 A6 1.86920 0.00041 0.00091 0.00164 0.00263 1.87183 A7 2.06990 -0.00648 -0.00431 -0.00727 -0.01177 2.05813 A8 1.91063 0.00058 0.00017 0.00388 0.00421 1.91483 A9 1.82512 0.00256 0.00203 0.00017 0.00227 1.82739 A10 1.89098 0.00490 0.00308 0.00480 0.00795 1.89893 A11 1.85601 0.00383 0.00201 0.00831 0.01041 1.86642 A12 1.90491 -0.00586 -0.00325 -0.01100 -0.01432 1.89059 A13 2.15140 -0.01416 -0.00389 -0.01030 -0.01419 2.13721 A14 1.95863 -0.00390 -0.00290 -0.00511 -0.00813 1.95050 A15 1.97744 0.00003 0.00015 0.00176 0.00202 1.97946 A16 1.89479 -0.00060 -0.00040 -0.00403 -0.00444 1.89035 A17 1.90314 0.00367 0.00269 0.00388 0.00661 1.90975 A18 1.88873 0.00120 0.00070 0.00078 0.00145 1.89018 A19 1.83512 -0.00013 -0.00005 0.00314 0.00305 1.83817 A20 1.96599 -0.00767 -0.00652 0.00427 -0.00226 1.96374 A21 1.98149 0.00454 0.00332 -0.00150 0.00168 1.98317 A22 1.85771 0.00102 0.00156 -0.00288 -0.00131 1.85639 A23 2.02106 0.00363 0.00263 0.00533 0.00808 2.02915 A24 1.79253 -0.00122 -0.00061 -0.00624 -0.00688 1.78565 A25 1.81924 -0.00047 -0.00022 -0.00100 -0.00125 1.81799 A26 1.84345 0.00140 -0.00004 0.00275 0.00272 1.84617 A27 1.73603 0.00853 0.00460 0.00830 0.01293 1.74896 A28 2.05075 -0.00964 -0.00554 -0.00457 -0.01009 2.04066 A29 1.90635 0.00092 0.00022 -0.00287 -0.00276 1.90359 A30 1.94757 -0.00172 -0.00135 -0.00047 -0.00190 1.94567 A31 1.87830 0.00059 0.00035 0.00420 0.00458 1.88289 A32 1.93034 0.00238 0.00223 -0.00284 -0.00063 1.92970 A33 1.94074 0.00505 0.00366 0.00178 0.00546 1.94620 A34 1.92709 -0.00196 -0.00133 -0.00206 -0.00340 1.92369 A35 1.90052 -0.00234 -0.00204 0.00180 -0.00027 1.90025 A36 1.92020 -0.00061 -0.00049 -0.00028 -0.00080 1.91940 A37 1.89449 -0.00045 -0.00022 0.00218 0.00199 1.89648 A38 1.87934 0.00016 0.00032 -0.00349 -0.00318 1.87616 A39 1.89271 -0.00000 0.00069 -0.00248 -0.00179 1.89092 A40 1.89335 0.00298 0.00218 -0.00028 0.00189 1.89525 A41 1.87193 -0.00232 -0.00180 -0.00208 -0.00388 1.86805 A42 2.16826 -0.00166 -0.00774 0.01188 0.00414 2.17240 A43 1.95696 -0.00627 -0.00477 -0.00146 -0.00630 1.95066 A44 1.91940 0.00030 0.00039 -0.00364 -0.00321 1.91619 A45 1.90545 0.00098 0.00067 0.00034 0.00105 1.90650 A46 1.96881 0.00361 0.00264 -0.00158 0.00102 1.96983 A47 1.82120 0.00414 0.00284 0.00867 0.01155 1.83275 A48 1.88758 -0.00254 -0.00161 -0.00167 -0.00335 1.88424 A49 2.09292 -0.00156 -0.00092 -0.00424 -0.00526 2.08766 A50 1.97871 0.00128 0.00070 -0.00479 -0.00420 1.97451 A51 1.98727 -0.00871 -0.00507 -0.00580 -0.01081 1.97646 A52 1.87362 0.00018 -0.00033 0.00055 0.00027 1.87389 A53 1.87834 0.00460 0.00208 0.00125 0.00329 1.88163 A54 1.87436 -0.00184 -0.00086 0.00312 0.00224 1.87660 A55 1.86521 0.00497 0.00387 0.00688 0.01071 1.87592 A56 1.79627 -0.00628 -0.00639 -0.00026 -0.00664 1.78963 A57 2.07956 0.00348 0.00297 -0.00184 0.00112 2.08068 A58 1.89678 0.00076 -0.00020 0.00642 0.00622 1.90299 A59 1.95831 0.00010 0.00184 -0.01093 -0.00922 1.94910 A60 1.81644 0.00436 0.00310 0.00633 0.00949 1.82593 A61 1.89735 -0.00218 -0.00133 0.00158 0.00025 1.89760 A62 1.89643 0.00188 0.00142 0.00006 0.00148 1.89791 A63 1.88962 0.00232 0.00120 0.00140 0.00260 1.89222 A64 1.87025 -0.00226 -0.00146 -0.00133 -0.00280 1.86745 A65 1.95936 0.00244 0.00162 -0.00109 0.00044 1.95980 A66 1.94959 0.00194 0.00084 0.00005 0.00095 1.95054 A67 1.81270 -0.00207 -0.00138 0.00118 -0.00020 1.81249 A68 1.99308 -0.00541 -0.00318 -0.00356 -0.00673 1.98635 A69 1.88487 0.00033 0.00003 0.00255 0.00264 1.88751 A70 1.85023 0.00310 0.00224 0.00169 0.00391 1.85415 A71 1.96386 -0.00055 0.00012 -0.00150 -0.00148 1.96238 A72 1.91701 -0.00539 -0.00336 -0.00104 -0.00436 1.91265 A73 1.86903 0.00196 0.00097 -0.00122 -0.00022 1.86882 A74 1.95131 0.00546 0.00282 0.00484 0.00772 1.95902 A75 1.89712 -0.00203 -0.00126 -0.00214 -0.00341 1.89371 A76 1.86060 0.00053 0.00068 0.00091 0.00158 1.86218 A77 1.85245 -0.00113 -0.00117 0.00058 -0.00059 1.85186 A78 2.05512 -0.00260 -0.00335 0.00009 -0.00329 2.05182 A79 1.98110 -0.00255 -0.00242 -0.00526 -0.00785 1.97326 A80 1.98972 -0.00334 -0.00251 0.00171 -0.00071 1.98901 A81 1.88458 0.00055 0.00024 -0.00038 -0.00017 1.88441 A82 1.82265 0.00602 0.00518 0.00220 0.00745 1.83010 A83 1.91014 -0.00177 -0.00097 -0.00392 -0.00493 1.90521 A84 1.87186 0.00131 0.00072 0.00606 0.00675 1.87861 A85 1.97644 -0.00233 -0.00181 -0.00405 -0.00599 1.97044 A86 1.95574 0.00234 0.00134 0.00180 0.00314 1.95889 A87 1.91096 -0.00016 0.00006 -0.00063 -0.00057 1.91039 A88 1.86303 -0.00228 -0.00128 -0.00175 -0.00296 1.86007 A89 1.90120 0.00006 -0.00009 -0.00134 -0.00142 1.89979 A90 1.85142 0.00262 0.00202 0.00657 0.00855 1.85997 A91 1.90212 -0.00575 -0.00469 0.00177 -0.00292 1.89920 A92 1.93688 -0.00034 -0.00049 -0.00082 -0.00129 1.93559 A93 1.91544 -0.00228 -0.00181 -0.00139 -0.00318 1.91226 A94 1.91585 0.00380 0.00318 0.00063 0.00379 1.91964 A95 1.90792 0.00536 0.00420 0.00206 0.00622 1.91413 A96 1.88546 -0.00060 -0.00016 -0.00224 -0.00247 1.88298 A97 1.88780 0.00111 0.00012 0.00163 0.00175 1.88954 A98 1.88974 0.00231 0.00197 -0.00042 0.00155 1.89128 A99 1.86474 -0.00187 -0.00120 -0.00123 -0.00243 1.86231 A100 1.96697 0.00323 0.00261 -0.00554 -0.00304 1.96393 A101 1.98707 0.00047 -0.00110 0.00284 0.00178 1.98885 A102 1.80177 -0.00222 -0.00162 0.00257 0.00096 1.80274 A103 1.95652 -0.00454 -0.00205 -0.00345 -0.00548 1.95104 A104 1.88291 -0.00073 -0.00074 0.00142 0.00075 1.88365 A105 1.85500 0.00404 0.00299 0.00332 0.00629 1.86128 A106 2.00830 0.00242 0.00151 -0.00613 -0.00484 2.00345 A107 1.88006 -0.00545 -0.00370 0.00013 -0.00348 1.87659 A108 1.87071 -0.00001 0.00007 -0.00171 -0.00159 1.86912 A109 1.93849 0.00157 0.00081 0.00161 0.00247 1.94096 A110 1.87508 -0.00141 -0.00087 0.00187 0.00102 1.87610 A111 1.88687 0.00304 0.00233 0.00481 0.00709 1.89396 A112 1.84132 -0.00212 -0.00166 -0.00015 -0.00181 1.83951 A113 1.86498 0.00386 0.00292 0.00051 0.00343 1.86841 A114 1.85079 0.00424 0.00222 0.00288 0.00511 1.85590 A115 1.96646 -0.00293 -0.00225 -0.00699 -0.00944 1.95702 A116 1.95992 0.00273 0.00152 0.00310 0.00464 1.96456 A117 1.93270 -0.00019 0.00015 -0.00117 -0.00103 1.93167 A118 1.86206 -0.00285 -0.00149 -0.00209 -0.00348 1.85857 A119 1.88821 0.00082 0.00023 0.00033 0.00060 1.88881 A120 1.84863 0.00263 0.00205 0.00758 0.00958 1.85821 A121 1.95768 -0.00139 -0.00213 0.00306 0.00093 1.95861 A122 1.89626 -0.00596 -0.00399 -0.00207 -0.00607 1.89019 A123 1.93901 0.00095 0.00049 -0.00204 -0.00156 1.93745 A124 1.90908 0.00886 0.00675 0.00704 0.01379 1.92287 A125 1.88934 -0.00150 -0.00034 -0.00347 -0.00382 1.88552 A126 1.87034 -0.00071 -0.00051 -0.00259 -0.00314 1.86720 A127 1.84618 0.00108 -0.00002 0.00212 0.00210 1.84828 A128 1.86491 0.00312 0.00252 0.00005 0.00257 1.86748 A129 1.87585 0.00285 0.00220 0.00096 0.00314 1.87899 A130 1.88297 0.00447 0.00338 0.00128 0.00464 1.88761 A131 1.84945 -0.00187 -0.00141 0.00137 -0.00009 1.84936 D1 -2.64148 -0.00040 0.00184 -0.05543 -0.05359 -2.69507 D2 1.46081 -0.00253 0.00086 -0.05978 -0.05894 1.40187 D3 -0.57819 0.00264 0.00347 -0.04893 -0.04550 -0.62369 D4 -0.58038 0.00007 0.00004 -0.04333 -0.04322 -0.62359 D5 -2.76127 -0.00206 -0.00093 -0.04767 -0.04857 -2.80984 D6 1.48291 0.00311 0.00168 -0.03682 -0.03512 1.44778 D7 1.50493 0.00205 0.00175 -0.04516 -0.04340 1.46152 D8 -0.67597 -0.00009 0.00078 -0.04950 -0.04875 -0.72472 D9 -2.71497 0.00508 0.00338 -0.03865 -0.03531 -2.75028 D10 -1.32203 0.00790 0.00664 0.01958 0.02610 -1.29593 D11 2.79775 0.00145 0.00267 0.01807 0.02087 2.81862 D12 0.79283 0.00433 0.00515 0.01417 0.01931 0.81214 D13 0.77195 -0.00148 -0.00159 0.03003 0.02846 0.80041 D14 2.93672 0.00037 -0.00016 0.03255 0.03242 2.96914 D15 -1.31485 -0.00017 -0.00039 0.03487 0.03451 -1.28034 D16 2.90600 0.00296 0.00223 0.03689 0.03908 2.94508 D17 -1.21242 0.00481 0.00366 0.03941 0.04304 -1.16938 D18 0.81919 0.00428 0.00343 0.04173 0.04513 0.86432 D19 -1.32774 -0.00107 -0.00082 0.03288 0.03208 -1.29566 D20 0.83702 0.00078 0.00062 0.03540 0.03604 0.87307 D21 2.86864 0.00024 0.00039 0.03772 0.03813 2.90677 D22 2.93979 0.00449 0.00279 0.04135 0.04406 2.98384 D23 0.59922 0.00231 0.00208 0.03064 0.03264 0.63186 D24 -1.39196 -0.00010 -0.00024 0.03438 0.03408 -1.35788 D25 -1.15297 0.00459 0.00244 0.04530 0.04767 -1.10530 D26 2.78964 0.00241 0.00173 0.03459 0.03626 2.82590 D27 0.79847 0.00000 -0.00059 0.03833 0.03770 0.83616 D28 0.89274 0.00221 0.00121 0.03922 0.04045 0.93319 D29 -1.44783 0.00003 0.00050 0.02851 0.02904 -1.41879 D30 2.84418 -0.00238 -0.00182 0.03225 0.03048 2.87466 D31 1.09537 0.00000 -0.00031 0.01587 0.01550 1.11086 D32 -1.18577 0.00427 0.00281 0.01880 0.02162 -1.16415 D33 3.08336 0.00020 0.00044 0.01221 0.01270 3.09605 D34 -2.50189 0.00782 0.00729 0.07060 0.07778 -2.42411 D35 1.67843 0.00877 0.00841 0.06764 0.07617 1.75461 D36 -0.53790 0.01259 0.00975 0.07803 0.08776 -0.45014 D37 -1.01067 0.00048 0.00059 -0.00574 -0.00508 -1.01575 D38 1.12596 0.00180 0.00156 -0.00631 -0.00473 1.12123 D39 -3.09732 -0.00056 -0.00011 -0.01067 -0.01074 -3.10806 D40 3.06694 0.00049 0.00042 -0.00726 -0.00678 3.06016 D41 -1.07961 0.00181 0.00139 -0.00783 -0.00643 -1.08604 D42 0.98029 -0.00056 -0.00027 -0.01219 -0.01244 0.96785 D43 1.07967 -0.00187 -0.00123 -0.01336 -0.01457 1.06510 D44 -3.06689 -0.00054 -0.00027 -0.01392 -0.01421 -3.08110 D45 -1.00699 -0.00291 -0.00193 -0.01829 -0.02023 -1.02721 D46 0.95279 -0.00018 0.00005 -0.00406 -0.00399 0.94881 D47 -1.07487 0.00097 0.00065 -0.00012 0.00055 -1.07432 D48 -3.13566 -0.00242 -0.00154 -0.00646 -0.00803 3.13949 D49 1.11986 -0.00127 -0.00094 -0.00252 -0.00349 1.11636 D50 -1.11370 0.00062 0.00048 -0.00212 -0.00163 -1.11533 D51 -3.14137 0.00177 0.00109 0.00182 0.00291 -3.13846 D52 -0.87656 0.00327 0.00388 0.03617 0.04013 -0.83644 D53 1.44489 0.00577 0.00478 0.04384 0.04860 1.49349 D54 -2.86802 0.00608 0.00532 0.04116 0.04643 -2.82159 D55 -0.81196 -0.00166 -0.00164 -0.00406 -0.00569 -0.81765 D56 -3.01747 -0.00194 -0.00182 0.00192 0.00010 -3.01737 D57 1.19734 0.00039 -0.00049 0.00591 0.00544 1.20278 D58 -3.12629 0.00142 0.00202 -0.01449 -0.01250 -3.13878 D59 0.95139 0.00115 0.00184 -0.00851 -0.00670 0.94469 D60 -1.11699 0.00348 0.00317 -0.00452 -0.00137 -1.11835 D61 1.20211 0.00149 0.00167 -0.00884 -0.00719 1.19492 D62 -1.00340 0.00122 0.00149 -0.00285 -0.00140 -1.00480 D63 -3.07178 0.00354 0.00282 0.00114 0.00393 -3.06784 D64 -2.84200 0.00498 0.00287 -0.02264 -0.01973 -2.86172 D65 -0.66542 -0.00210 -0.00152 -0.02329 -0.02479 -0.69021 D66 1.45535 0.00018 0.00064 -0.02433 -0.02373 1.43162 D67 1.67712 0.00488 0.00255 0.02432 0.02691 1.70402 D68 -0.47816 0.00463 0.00327 0.03122 0.03447 -0.44368 D69 -2.53896 0.00348 0.00168 0.02573 0.02739 -2.51157 D70 -0.31108 0.00140 0.00124 0.01685 0.01813 -0.29296 D71 -2.46635 0.00115 0.00196 0.02375 0.02569 -2.44066 D72 1.75603 -0.00000 0.00037 0.01826 0.01860 1.77463 D73 -2.40141 0.00019 0.00019 0.01377 0.01402 -2.38739 D74 1.72650 -0.00006 0.00091 0.02067 0.02159 1.74809 D75 -0.33431 -0.00121 -0.00067 0.01518 0.01450 -0.31980 D76 1.03592 0.00120 0.00097 -0.00793 -0.00699 1.02893 D77 -3.06881 -0.00054 -0.00019 -0.01521 -0.01545 -3.08426 D78 -1.02412 0.00074 0.00085 -0.01277 -0.01191 -1.03603 D79 -1.10469 0.00068 0.00051 -0.00633 -0.00583 -1.11051 D80 1.07377 -0.00106 -0.00065 -0.01361 -0.01429 1.05949 D81 3.11846 0.00022 0.00039 -0.01117 -0.01075 3.10771 D82 3.12616 0.00110 0.00054 -0.00324 -0.00270 3.12346 D83 -0.97856 -0.00064 -0.00062 -0.01052 -0.01116 -0.98972 D84 1.06612 0.00064 0.00041 -0.00808 -0.00762 1.05850 D85 2.73199 -0.00298 -0.00175 -0.08060 -0.08228 2.64971 D86 -1.37162 -0.00579 -0.00263 -0.09654 -0.09924 -1.47086 D87 0.81332 -0.00535 -0.00229 -0.08991 -0.09220 0.72111 D88 -3.11591 -0.00152 -0.00123 0.00569 0.00443 -3.11148 D89 1.14162 -0.00109 -0.00089 0.00648 0.00555 1.14717 D90 0.96848 0.00381 0.00277 0.01166 0.01446 0.98293 D91 -1.05718 0.00423 0.00311 0.01245 0.01558 -1.04160 D92 -1.03656 -0.00168 -0.00116 0.00300 0.00187 -1.03470 D93 -3.06222 -0.00126 -0.00082 0.00379 0.00299 -3.05923 D94 0.99968 0.00230 0.00177 0.00437 0.00606 1.00575 D95 -1.26508 0.00601 0.00403 0.01018 0.01416 -1.25092 D96 3.03147 0.00266 0.00180 0.00755 0.00928 3.04075 D97 0.91301 0.00138 0.00100 0.00814 0.00910 0.92211 D98 3.09885 0.00400 0.00222 0.01258 0.01478 3.11363 D99 -1.17047 0.00294 0.00185 0.01246 0.01430 -1.15617 D100 3.12688 -0.00549 -0.00349 -0.00190 -0.00544 3.12144 D101 -0.97047 -0.00287 -0.00227 0.00253 0.00025 -0.97022 D102 1.04340 -0.00393 -0.00264 0.00241 -0.00024 1.04316 D103 -1.15366 0.00162 0.00156 0.00822 0.00977 -1.14390 D104 1.03217 0.00424 0.00279 0.01266 0.01545 1.04762 D105 3.04604 0.00318 0.00241 0.01253 0.01497 3.06100 D106 -3.05027 -0.00166 -0.00162 -0.01654 -0.01816 -3.06844 D107 1.02407 -0.00065 -0.00052 -0.00706 -0.00750 1.01657 D108 -0.98464 -0.00320 -0.00234 -0.01466 -0.01708 -1.00172 D109 3.07759 0.00285 0.00279 0.00620 0.00902 3.08661 D110 0.82086 0.00292 0.00247 0.01558 0.01798 0.83885 D111 -1.22739 0.00290 0.00137 0.01537 0.01670 -1.21069 D112 -1.99784 0.00149 0.00096 0.01918 0.02010 -1.97773 D113 0.08640 0.00504 0.00412 0.01940 0.02352 0.10992 D114 2.16443 0.00499 0.00362 0.02782 0.03146 2.19589 D115 0.10135 -0.00441 -0.00394 0.00768 0.00370 0.10505 D116 2.18558 -0.00086 -0.00078 0.00790 0.00712 2.19270 D117 -2.01957 -0.00091 -0.00127 0.01632 0.01506 -2.00451 D118 2.10068 -0.00037 0.00005 0.01022 0.01022 2.11091 D119 -2.09826 0.00318 0.00322 0.01045 0.01364 -2.08462 D120 -0.02023 0.00313 0.00272 0.01886 0.02158 0.00135 D121 -0.29342 0.00028 0.00017 0.02045 0.02059 -0.27283 D122 1.81523 -0.00266 -0.00182 0.01655 0.01469 1.82992 D123 -2.41874 0.00191 0.00150 0.02538 0.02687 -2.39187 D124 1.94869 0.00044 0.00003 0.01640 0.01641 1.96510 D125 -2.22585 -0.00250 -0.00196 0.01250 0.01052 -2.21533 D126 -0.17663 0.00207 0.00136 0.02133 0.02270 -0.15393 D127 -2.28134 0.00128 0.00094 0.01810 0.01903 -2.26231 D128 -0.17269 -0.00166 -0.00105 0.01420 0.01313 -0.15956 D129 1.87653 0.00290 0.00227 0.02303 0.02531 1.90184 D130 -1.02171 0.00050 0.00029 0.01124 0.01151 -1.01020 D131 1.09006 0.00125 0.00085 0.01267 0.01350 1.10356 D132 -3.11049 -0.00117 -0.00084 0.00848 0.00761 -3.10289 D133 3.01443 0.00006 0.00003 0.01583 0.01589 3.03032 D134 -1.15699 0.00081 0.00059 0.01726 0.01788 -1.13911 D135 0.92564 -0.00161 -0.00110 0.01307 0.01199 0.93763 D136 0.94152 0.00069 0.00029 0.01359 0.01388 0.95541 D137 3.05329 0.00144 0.00085 0.01501 0.01587 3.06916 D138 -1.14727 -0.00098 -0.00084 0.01083 0.00998 -1.13729 D139 -0.58936 -0.00168 -0.00114 -0.02730 -0.02842 -0.61777 D140 -2.74968 -0.00150 -0.00072 -0.02570 -0.02642 -2.77610 D141 1.54142 -0.00341 -0.00237 -0.03179 -0.03416 1.50726 D142 -2.75636 0.00167 0.00103 -0.02851 -0.02747 -2.78382 D143 1.36651 0.00185 0.00145 -0.02691 -0.02547 1.34103 D144 -0.62558 -0.00006 -0.00020 -0.03300 -0.03321 -0.65879 D145 1.47770 -0.00092 -0.00068 -0.03113 -0.03181 1.44590 D146 -0.68262 -0.00073 -0.00026 -0.02953 -0.02981 -0.71243 D147 -2.67471 -0.00265 -0.00191 -0.03563 -0.03755 -2.71226 D148 -3.10556 -0.00090 -0.00063 -0.02891 -0.02949 -3.13505 D149 -1.09089 -0.00133 -0.00095 -0.02972 -0.03063 -1.12151 D150 -0.91254 -0.00168 -0.00090 -0.02811 -0.02907 -0.94161 D151 1.10213 -0.00211 -0.00122 -0.02892 -0.03020 1.07193 D152 1.15841 -0.00078 -0.00046 -0.02744 -0.02789 1.13052 D153 -3.11010 -0.00120 -0.00078 -0.02825 -0.02903 -3.13912 D154 -1.02821 -0.00171 -0.00101 -0.01319 -0.01413 -1.04235 D155 1.22520 -0.00477 -0.00251 -0.02057 -0.02304 1.20217 D156 -3.05495 -0.00108 -0.00044 -0.01378 -0.01415 -3.06910 D157 -0.78371 0.00027 0.00035 -0.03318 -0.03281 -0.81652 D158 -2.95622 0.00078 0.00112 -0.03104 -0.02992 -2.98614 D159 1.30016 -0.00003 0.00023 -0.03582 -0.03562 1.26454 D160 -2.96099 0.00176 0.00127 -0.03364 -0.03234 -2.99333 D161 1.14969 0.00227 0.00204 -0.03150 -0.02945 1.12024 D162 -0.87712 0.00147 0.00115 -0.03628 -0.03515 -0.91227 D163 1.32286 -0.00200 -0.00171 -0.03998 -0.04167 1.28119 D164 -0.84965 -0.00149 -0.00094 -0.03784 -0.03878 -0.88843 D165 -2.87646 -0.00229 -0.00184 -0.04263 -0.04448 -2.92093 D166 2.88084 0.00239 0.00133 0.02707 0.02846 2.90930 D167 -1.23056 0.00143 0.00050 0.02309 0.02349 -1.20707 D168 0.79560 0.00284 0.00207 0.02234 0.02445 0.82005 D169 1.02509 0.00230 0.00173 0.00653 0.00833 1.03343 D170 -3.08504 -0.00071 -0.00057 0.00138 0.00076 -3.08427 D171 -1.05943 -0.00045 -0.00031 0.00216 0.00182 -1.05761 D172 -3.09058 0.00024 0.00020 -0.00277 -0.00256 -3.09314 D173 1.06803 0.00192 0.00173 -0.00328 -0.00148 1.06655 D174 -0.99714 -0.00279 -0.00224 -0.00216 -0.00447 -1.00161 D175 0.25746 -0.00040 -0.00015 -0.01615 -0.01627 0.24119 D176 -1.84574 0.00344 0.00231 -0.01064 -0.00830 -1.85404 D177 2.37487 -0.00152 -0.00133 -0.02143 -0.02275 2.35211 D178 -2.01163 0.00012 0.00088 -0.01217 -0.01128 -2.02290 D179 2.16835 0.00396 0.00335 -0.00667 -0.00330 2.16505 D180 0.10578 -0.00100 -0.00029 -0.01746 -0.01776 0.08802 D181 2.23510 -0.00179 -0.00115 -0.01514 -0.01629 2.21882 D182 0.13190 0.00205 0.00131 -0.00963 -0.00831 0.12359 D183 -1.93068 -0.00292 -0.00232 -0.02042 -0.02277 -1.95344 D184 0.96633 -0.00353 -0.00271 -0.03608 -0.03875 0.92758 D185 3.07895 0.00265 0.00169 -0.02669 -0.02498 3.05397 D186 -1.15093 -0.00130 -0.00112 -0.03231 -0.03338 -1.18431 D187 -3.05817 -0.00267 -0.00187 -0.04449 -0.04639 -3.10456 D188 -0.94555 0.00351 0.00253 -0.03510 -0.03261 -0.97817 D189 1.10775 -0.00044 -0.00028 -0.04072 -0.04102 1.06674 D190 -1.00500 -0.00353 -0.00202 -0.04262 -0.04464 -1.04964 D191 1.10762 0.00265 0.00238 -0.03323 -0.03087 1.07675 D192 -3.12226 -0.00131 -0.00043 -0.03884 -0.03927 3.12165 D193 0.59088 0.00299 0.00232 0.03551 0.03777 0.62865 D194 2.74936 0.00255 0.00172 0.03349 0.03520 2.78456 D195 -1.55165 0.00458 0.00347 0.04136 0.04482 -1.50683 D196 2.73241 -0.00121 -0.00083 0.03232 0.03144 2.76385 D197 -1.39229 -0.00165 -0.00144 0.03030 0.02887 -1.36343 D198 0.58989 0.00037 0.00031 0.03817 0.03849 0.62837 D199 -1.49056 0.00250 0.00191 0.04017 0.04205 -1.44851 D200 0.66792 0.00206 0.00131 0.03815 0.03949 0.70740 D201 2.65010 0.00409 0.00305 0.04602 0.04910 2.69920 D202 -3.06317 0.00116 0.00055 0.00499 0.00547 -3.05770 D203 1.00607 0.00092 0.00075 0.01160 0.01244 1.01851 D204 -1.04699 -0.00010 -0.00005 0.00550 0.00543 -1.04156 D205 -1.04127 -0.00299 -0.00220 -0.01102 -0.01334 -1.05461 D206 3.07939 0.00093 0.00068 -0.00278 -0.00203 3.07736 D207 1.07037 0.00007 0.00013 -0.00573 -0.00557 1.06481 D208 3.10140 -0.00027 0.00013 -0.00810 -0.00795 3.09344 D209 1.11402 -0.00169 -0.00089 -0.01078 -0.01169 1.10232 D210 0.99618 0.00211 0.00188 -0.01228 -0.01037 0.98581 D211 -0.99120 0.00068 0.00086 -0.01496 -0.01411 -1.00531 D212 -1.03624 -0.00103 -0.00090 -0.01108 -0.01198 -1.04822 D213 -3.02362 -0.00245 -0.00193 -0.01377 -0.01572 -3.03934 Item Value Threshold Converged? Maximum Force 0.014628 0.002500 NO RMS Force 0.003293 0.001667 NO Maximum Displacement 0.834875 0.010000 NO RMS Displacement 0.175937 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261013 1.989841 -0.287724 2 6 0 -0.011505 1.204379 -0.754989 3 8 0 -2.198298 1.150657 0.407586 4 6 0 -0.955741 3.135361 0.703480 5 6 0 1.309901 1.993479 -0.955948 6 8 0 -0.310944 0.493765 -1.957808 7 6 0 -3.020434 0.212292 -0.262306 8 6 0 0.241210 3.986063 0.241266 9 7 0 -2.110331 4.012254 0.957542 10 8 0 2.434858 1.132158 -1.186017 11 6 0 1.516166 3.126442 0.071576 12 8 0 -4.252807 0.404256 0.444246 13 6 0 -2.566253 -1.278834 -0.223289 14 6 0 2.746186 -0.009351 -0.402020 15 7 0 2.696781 3.921957 -0.294988 16 6 0 -5.287299 -0.575222 0.338191 17 6 0 -3.278762 -2.100013 0.867733 18 8 0 -1.169803 -1.433399 -0.039474 19 8 0 3.430495 -0.849484 -1.335013 20 6 0 3.562021 0.171553 0.917594 21 6 0 -4.812110 -1.983724 0.783648 22 6 0 -5.951766 -0.554109 -1.046969 23 7 0 -2.821494 -3.499691 0.810263 24 6 0 3.957849 -2.087554 -0.848157 25 6 0 4.960065 -0.464388 0.853135 26 8 0 3.795191 1.530710 1.271504 27 8 0 -5.320978 -2.344906 2.074195 28 8 0 -6.476780 0.749265 -1.285124 29 6 0 4.992600 -1.886204 0.289593 30 6 0 2.877456 -3.120980 -0.463736 31 8 0 5.515370 -0.417008 2.169139 32 8 0 6.340994 -2.121965 -0.144002 33 7 0 1.919073 -3.356515 -1.555488 34 1 0 -1.737414 2.441140 -1.171330 35 1 0 0.169973 0.477652 0.035972 36 1 0 -0.708466 2.692651 1.676188 37 1 0 1.214849 2.516793 -1.917839 38 1 0 -0.507271 1.174862 -2.625927 39 1 0 -3.170942 0.542631 -1.298568 40 1 0 0.003040 4.495511 -0.703917 41 1 0 0.437007 4.758415 0.990945 42 1 0 -2.893566 3.432303 1.260485 43 1 0 -2.385742 4.450834 0.077732 44 1 0 1.696363 2.690690 1.055963 45 1 0 -2.823701 -1.726821 -1.197177 46 1 0 1.820193 -0.548309 -0.172037 47 1 0 2.834806 4.646438 0.408493 48 1 0 2.504345 4.396634 -1.178658 49 1 0 -6.047381 -0.231537 1.047626 50 1 0 -2.952605 -1.701990 1.834181 51 1 0 -0.993845 -2.388629 -0.098746 52 1 0 2.992027 -0.292312 1.734930 53 1 0 -5.187831 -2.738559 0.075476 54 1 0 -5.229570 -0.817418 -1.832279 55 1 0 -6.765980 -1.291980 -1.075915 56 1 0 -3.309217 -4.025111 1.534985 57 1 0 -3.111557 -3.896736 -0.086105 58 1 0 4.487011 -2.495095 -1.717162 59 1 0 5.570695 0.165406 0.194486 60 1 0 4.108975 1.507721 2.192023 61 1 0 -6.291616 -2.324909 2.013898 62 1 0 -6.925501 0.710067 -2.146578 63 1 0 4.803515 -2.587410 1.114782 64 1 0 3.380619 -4.061970 -0.190369 65 1 0 2.314815 -2.791849 0.416089 66 1 0 6.424639 -0.752097 2.086840 67 1 0 6.384288 -3.043995 -0.449251 68 1 0 1.268825 -4.079235 -1.245951 69 1 0 2.428206 -3.756386 -2.344905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1824824 0.0712073 0.0573953 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4011.2914695688 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.83488082 A.U. after 12 cycles Convg = 0.3426D-08 -V/T = 2.0090 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018913741 RMS 0.003113903 Step number 3 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.30D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00190 0.00230 0.00241 0.00293 0.00298 Eigenvalues --- 0.00355 0.00377 0.00414 0.00519 0.00683 Eigenvalues --- 0.00729 0.00771 0.00832 0.00918 0.01024 Eigenvalues --- 0.01092 0.01141 0.01185 0.01284 0.01296 Eigenvalues --- 0.01301 0.01305 0.01372 0.01380 0.01410 Eigenvalues --- 0.01700 0.01920 0.02300 0.02809 0.02873 Eigenvalues --- 0.02937 0.03112 0.03502 0.03599 0.03789 Eigenvalues --- 0.03876 0.03972 0.04094 0.04099 0.04214 Eigenvalues --- 0.04269 0.04388 0.04503 0.04571 0.04576 Eigenvalues --- 0.04628 0.04632 0.04652 0.04680 0.04699 Eigenvalues --- 0.04772 0.04791 0.04854 0.04922 0.04942 Eigenvalues --- 0.05089 0.05121 0.05227 0.05301 0.05344 Eigenvalues --- 0.05358 0.05380 0.05443 0.05592 0.05649 Eigenvalues --- 0.05673 0.05748 0.05900 0.05990 0.06671 Eigenvalues --- 0.06815 0.07078 0.07143 0.07208 0.07218 Eigenvalues --- 0.07415 0.07439 0.07524 0.07662 0.08045 Eigenvalues --- 0.08864 0.09351 0.10083 0.10126 0.11248 Eigenvalues --- 0.11393 0.11540 0.11766 0.12451 0.12915 Eigenvalues --- 0.13199 0.13283 0.13679 0.14340 0.14879 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16079 0.16187 Eigenvalues --- 0.16450 0.16790 0.17290 0.17402 0.18020 Eigenvalues --- 0.18139 0.18181 0.18626 0.18978 0.19145 Eigenvalues --- 0.19248 0.19799 0.19964 0.20689 0.21137 Eigenvalues --- 0.21908 0.21975 0.23079 0.24493 0.24813 Eigenvalues --- 0.25278 0.25789 0.25891 0.26038 0.26140 Eigenvalues --- 0.26284 0.26391 0.26874 0.27043 0.27229 Eigenvalues --- 0.27271 0.27295 0.27479 0.27521 0.28852 Eigenvalues --- 0.33408 0.34154 0.34166 0.34201 0.34249 Eigenvalues --- 0.34278 0.34300 0.34308 0.34320 0.34358 Eigenvalues --- 0.34378 0.34405 0.34421 0.34429 0.34464 Eigenvalues --- 0.34553 0.34617 0.34690 0.34700 0.34975 Eigenvalues --- 0.35154 0.35170 0.35301 0.35613 0.35774 Eigenvalues --- 0.36005 0.36621 0.37047 0.37282 0.37885 Eigenvalues --- 0.37893 0.38215 0.39436 0.40754 0.41064 Eigenvalues --- 0.41150 0.41157 0.41927 0.42067 0.42561 Eigenvalues --- 0.43842 0.43893 0.43939 0.43998 0.44026 Eigenvalues --- 0.44076 0.44119 0.44133 0.44427 0.51153 Eigenvalues --- 0.51352 0.51392 0.51487 0.51490 0.51638 Eigenvalues --- 0.517711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.21035 0.48526 -1.69561 Cosine: 0.861 > 0.840 Length: 0.779 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.121 Iteration 1 RMS(Cart)= 0.17998474 RMS(Int)= 0.00511070 Iteration 2 RMS(Cart)= 0.01250984 RMS(Int)= 0.00016645 Iteration 3 RMS(Cart)= 0.00004882 RMS(Int)= 0.00016551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016551 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92545 -0.00368 -0.00393 -0.00603 -0.01024 2.91521 R2 2.71634 -0.00814 -0.00530 -0.00242 -0.00772 2.70862 R3 2.92016 -0.00430 -0.00558 -0.00229 -0.00798 2.91218 R4 2.07989 0.00318 0.00233 0.00154 0.00388 2.08377 R5 2.93314 -0.00061 -0.00134 -0.00108 -0.00258 2.93056 R6 2.70000 -0.00051 0.00000 -0.00042 -0.00042 2.69959 R7 2.05857 0.00023 0.00113 -0.00185 -0.00072 2.05786 R8 2.67594 -0.01431 -0.00965 -0.00571 -0.01536 2.66058 R9 2.90921 -0.00616 -0.00490 -0.00153 -0.00628 2.90293 R10 2.78154 -0.00106 0.00096 -0.00244 -0.00148 2.78005 R11 2.07293 0.00062 0.00048 0.00014 0.00062 2.07356 R12 2.71249 -0.00906 -0.00922 0.00145 -0.00777 2.70472 R13 2.91653 -0.00278 -0.00308 0.00229 -0.00067 2.91585 R14 2.07709 0.00249 0.00160 0.00149 0.00309 2.08018 R15 1.84073 -0.00272 -0.00267 0.00007 -0.00260 1.83813 R16 2.70885 -0.00393 -0.00378 -0.00080 -0.00462 2.70423 R17 2.94655 -0.00515 -0.00403 -0.00212 -0.00618 2.94038 R18 2.07493 0.00120 0.00133 0.00032 0.00165 2.07658 R19 2.92344 -0.00121 0.00034 0.00189 0.00250 2.92594 R20 2.07838 0.00210 0.00229 0.00030 0.00259 2.08097 R21 2.06740 0.00038 -0.00015 0.00075 0.00060 2.06800 R22 1.92861 -0.00044 -0.00028 -0.00019 -0.00047 1.92814 R23 1.92925 -0.00017 -0.00034 0.00014 -0.00020 1.92905 R24 2.68223 -0.01568 -0.01283 -0.00279 -0.01562 2.66661 R25 2.77800 -0.00214 -0.00091 -0.00211 -0.00302 2.77499 R26 2.06263 0.00309 0.00206 0.00054 0.00260 2.06524 R27 2.69960 -0.00525 -0.00471 -0.00118 -0.00587 2.69373 R28 2.91063 -0.00398 -0.00376 -0.00087 -0.00459 2.90603 R29 2.67765 -0.00187 -0.00189 -0.00031 -0.00220 2.67545 R30 2.08336 0.00273 0.00297 0.00044 0.00341 2.08677 R31 2.70210 -0.00400 -0.00583 0.00266 -0.00305 2.69905 R32 2.95166 -0.00316 -0.00171 0.00053 -0.00115 2.95051 R33 2.07081 0.00124 0.00188 -0.00028 0.00161 2.07241 R34 1.92605 -0.00054 -0.00072 0.00016 -0.00055 1.92549 R35 1.93013 -0.00024 -0.00025 0.00006 -0.00018 1.92995 R36 2.93250 -0.00235 -0.00473 0.00142 -0.00331 2.92919 R37 2.90344 -0.00375 -0.00543 0.00103 -0.00440 2.89904 R38 2.06935 0.00056 0.00061 0.00008 0.00070 2.07005 R39 2.91027 -0.00451 -0.00556 -0.00075 -0.00632 2.90395 R40 2.78470 -0.00065 -0.00048 -0.00004 -0.00052 2.78418 R41 2.06907 0.00012 0.00008 0.00009 0.00018 2.06925 R42 1.83891 -0.00242 -0.00268 0.00043 -0.00225 1.83666 R43 2.70432 -0.00654 -0.00679 -0.00062 -0.00738 2.69694 R44 2.90496 -0.00435 -0.00440 -0.00283 -0.00734 2.89763 R45 2.69041 0.00068 0.00133 -0.00099 0.00034 2.69075 R46 2.07707 0.00168 0.00151 0.00027 0.00178 2.07885 R47 2.70891 0.00044 0.00151 -0.00099 0.00052 2.70943 R48 2.08080 0.00264 0.00271 0.00032 0.00302 2.08383 R49 2.69320 -0.00149 0.00052 -0.00222 -0.00170 2.69150 R50 2.07664 0.00249 0.00287 0.00003 0.00290 2.07955 R51 2.07718 0.00245 0.00267 0.00010 0.00277 2.07995 R52 1.92637 -0.00055 -0.00082 0.00031 -0.00051 1.92586 R53 1.93201 -0.00012 -0.00016 0.00005 -0.00012 1.93190 R54 2.93104 -0.00248 -0.00475 0.00081 -0.00394 2.92711 R55 2.91716 -0.00275 -0.00400 0.00104 -0.00296 2.91421 R56 2.07119 0.00103 0.00091 0.00045 0.00136 2.07255 R57 2.89085 -0.00579 -0.00716 -0.00154 -0.00876 2.88209 R58 2.70071 -0.00006 -0.00043 0.00084 0.00040 2.70111 R59 2.07296 0.00073 0.00045 0.00053 0.00098 2.07394 R60 1.83833 -0.00230 -0.00254 0.00045 -0.00209 1.83624 R61 1.83816 -0.00255 -0.00253 0.00012 -0.00242 1.83575 R62 1.83701 -0.00279 -0.00299 0.00039 -0.00260 1.83442 R63 2.71342 0.00156 0.00246 -0.00074 0.00172 2.71514 R64 2.07731 0.00191 0.00222 -0.00007 0.00215 2.07945 R65 2.78111 -0.00079 0.00285 -0.00431 -0.00146 2.77965 R66 2.08159 0.00317 0.00322 0.00045 0.00367 2.08525 R67 2.06921 0.00132 0.00150 -0.00017 0.00133 2.07055 R68 1.83783 -0.00188 -0.00209 0.00034 -0.00174 1.83609 R69 1.83721 -0.00238 -0.00245 0.00019 -0.00227 1.83494 R70 1.92804 -0.00078 -0.00091 0.00016 -0.00075 1.92728 R71 1.92927 -0.00069 -0.00054 -0.00020 -0.00074 1.92853 A1 1.95637 -0.00020 0.00645 -0.00242 0.00439 1.96075 A2 1.99356 0.00545 0.00539 -0.00938 -0.00521 1.98834 A3 1.89135 -0.00213 -0.00469 0.00205 -0.00229 1.88906 A4 1.82484 -0.00251 -0.00699 0.01618 0.00956 1.83440 A5 1.92355 -0.00106 -0.00193 -0.01029 -0.01243 1.91112 A6 1.87183 0.00040 0.00155 0.00387 0.00573 1.87756 A7 2.05813 -0.00668 -0.00723 -0.01550 -0.02360 2.03454 A8 1.91483 0.00160 0.00084 0.00661 0.00807 1.92290 A9 1.82739 0.00177 0.00293 0.00138 0.00456 1.83195 A10 1.89893 0.00413 0.00510 0.00962 0.01509 1.91402 A11 1.86642 0.00442 0.00409 0.01277 0.01715 1.88357 A12 1.89059 -0.00557 -0.00625 -0.01618 -0.02270 1.86789 A13 2.13721 -0.01891 -0.00705 -0.02183 -0.02888 2.10834 A14 1.95050 -0.00346 -0.00489 -0.00976 -0.01515 1.93535 A15 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2.63740 D86 -1.47086 -0.00015 -0.01787 -0.02248 -0.04038 -1.51124 D87 0.72111 -0.00310 -0.01640 -0.02255 -0.03902 0.68209 D88 -3.11148 -0.00125 -0.00092 0.00939 0.00826 -3.10322 D89 1.14717 -0.00097 -0.00033 0.01007 0.00953 1.15670 D90 0.98293 0.00353 0.00566 0.01456 0.02038 1.00331 D91 -1.04160 0.00381 0.00625 0.01524 0.02164 -1.01996 D92 -1.03470 -0.00166 -0.00121 0.00285 0.00169 -1.03300 D93 -3.05923 -0.00138 -0.00061 0.00353 0.00296 -3.05627 D94 1.00575 0.00215 0.00315 0.00446 0.00740 1.01315 D95 -1.25092 0.00534 0.00723 0.01288 0.01996 -1.23096 D96 3.04075 0.00231 0.00366 0.00856 0.01205 3.05280 D97 0.92211 0.00132 0.00260 0.00947 0.01199 0.93410 D98 3.11363 0.00354 0.00500 0.01461 0.01959 3.13323 D99 -1.15617 0.00279 0.00445 0.01524 0.01970 -1.13647 D100 3.12144 -0.00543 -0.00526 -0.00732 -0.01271 3.10873 D101 -0.97022 -0.00322 -0.00287 -0.00218 -0.00510 -0.97533 D102 1.04316 -0.00397 -0.00341 -0.00155 -0.00500 1.03816 D103 -1.14390 0.00135 0.00342 0.00895 0.01234 -1.13156 D104 1.04762 0.00356 0.00582 0.01409 0.01994 1.06757 D105 3.06100 0.00281 0.00527 0.01472 0.02005 3.08106 D106 -3.06844 -0.00140 -0.00473 -0.02584 -0.03058 -3.09902 D107 1.01657 -0.00054 -0.00176 -0.01267 -0.01420 1.00237 D108 -1.00172 -0.00340 -0.00549 -0.02555 -0.03126 -1.03298 D109 3.08661 -0.00432 0.00489 -0.02777 -0.02292 3.06369 D110 0.83885 0.00406 0.00579 0.00075 0.00633 0.84518 D111 -1.21069 0.00216 0.00420 -0.00607 -0.00200 -1.21269 D112 -1.97773 0.00012 0.00416 0.05291 0.05688 -1.92085 D113 0.10992 0.00508 0.00870 0.05614 0.06481 0.17473 D114 2.19589 0.00325 0.00923 0.06234 0.07156 2.26745 D115 0.10505 -0.00418 -0.00450 0.03247 0.02780 0.13284 D116 2.19270 0.00077 0.00005 0.03570 0.03573 2.22843 D117 -2.00451 -0.00106 0.00057 0.04190 0.04248 -1.96203 D118 2.11091 0.00041 0.00156 0.04755 0.04892 2.15982 D119 -2.08462 0.00537 0.00611 0.05078 0.05685 -2.02777 D120 0.00135 0.00353 0.00663 0.05698 0.06360 0.06495 D121 -0.27283 0.00001 0.00323 0.02635 0.02950 -0.24334 D122 1.82992 -0.00236 -0.00019 0.02171 0.02145 1.85136 D123 -2.39187 0.00141 0.00584 0.03360 0.03942 -2.35245 D124 1.96510 0.00039 0.00244 0.02143 0.02382 1.98892 D125 -2.21533 -0.00198 -0.00098 0.01679 0.01577 -2.19956 D126 -0.15393 0.00179 0.00505 0.02868 0.03374 -0.12019 D127 -2.26231 0.00106 0.00399 0.02364 0.02758 -2.23472 D128 -0.15956 -0.00131 0.00057 0.01899 0.01953 -0.14002 D129 1.90184 0.00246 0.00660 0.03088 0.03750 1.93934 D130 -1.01020 0.00039 0.00205 0.01480 0.01679 -0.99340 D131 1.10356 0.00112 0.00306 0.01718 0.02018 1.12373 D132 -3.10289 -0.00106 0.00004 0.01077 0.01073 -3.09215 D133 3.03032 -0.00001 0.00236 0.02045 0.02288 3.05320 D134 -1.13911 0.00072 0.00337 0.02283 0.02626 -1.11285 D135 0.93763 -0.00146 0.00034 0.01642 0.01682 0.95445 D136 0.95541 0.00063 0.00239 0.01794 0.02036 0.97576 D137 3.06916 0.00135 0.00340 0.02033 0.02374 3.09290 D138 -1.13729 -0.00082 0.00038 0.01392 0.01429 -1.12299 D139 -0.61777 -0.00167 -0.00561 -0.03506 -0.04061 -0.65838 D140 -2.77610 -0.00145 -0.00478 -0.03374 -0.03853 -2.81463 D141 1.50726 -0.00303 -0.00802 -0.04166 -0.04968 1.45757 D142 -2.78382 0.00131 -0.00269 -0.03511 -0.03777 -2.82159 D143 1.34103 0.00153 -0.00186 -0.03378 -0.03568 1.30535 D144 -0.65879 -0.00005 -0.00510 -0.04170 -0.04684 -0.70563 D145 1.44590 -0.00101 -0.00552 -0.03981 -0.04529 1.40060 D146 -0.71243 -0.00079 -0.00469 -0.03848 -0.04321 -0.75564 D147 -2.71226 -0.00237 -0.00793 -0.04640 -0.05436 -2.76662 D148 -3.13505 -0.00058 -0.00511 -0.04000 -0.04501 3.10312 D149 -1.12151 -0.00095 -0.00570 -0.04126 -0.04685 -1.16836 D150 -0.94161 -0.00170 -0.00540 -0.04030 -0.04584 -0.98745 D151 1.07193 -0.00207 -0.00598 -0.04157 -0.04768 1.02425 D152 1.13052 -0.00079 -0.00466 -0.03870 -0.04333 1.08719 D153 -3.13912 -0.00116 -0.00524 -0.03996 -0.04517 3.09889 D154 -1.04235 -0.00211 -0.00336 -0.01509 -0.01832 -1.06067 D155 1.20217 -0.00434 -0.00658 -0.02329 -0.02979 1.17238 D156 -3.06910 -0.00107 -0.00262 -0.01440 -0.01692 -3.08602 D157 -0.81652 -0.00043 -0.00435 -0.05550 -0.05987 -0.87639 D158 -2.98614 0.00012 -0.00294 -0.04991 -0.05291 -3.03905 D159 1.26454 -0.00079 -0.00491 -0.05809 -0.06312 1.20142 D160 -2.99333 0.00314 -0.00310 -0.04996 -0.05299 -3.04632 D161 1.12024 0.00368 -0.00169 -0.04437 -0.04603 1.07421 D162 -0.91227 0.00277 -0.00366 -0.05255 -0.05624 -0.96851 D163 1.28119 -0.00185 -0.00828 -0.06285 -0.07110 1.21009 D164 -0.88843 -0.00131 -0.00687 -0.05725 -0.06414 -0.95257 D165 -2.92093 -0.00222 -0.00885 -0.06544 -0.07435 -2.99529 D166 2.90930 0.00176 0.00587 0.03841 0.04444 2.95375 D167 -1.20707 0.00092 0.00407 0.03167 0.03544 -1.17163 D168 0.82005 0.00357 0.00623 0.03639 0.04275 0.86280 D169 1.03343 0.00205 0.00343 0.00918 0.01279 1.04622 D170 -3.08427 -0.00060 -0.00062 0.00263 0.00191 -3.08237 D171 -1.05761 -0.00040 -0.00013 0.00327 0.00307 -1.05454 D172 -3.09314 0.00018 -0.00012 -0.00384 -0.00394 -3.09708 D173 1.06655 0.00162 0.00200 -0.00412 -0.00199 1.06456 D174 -1.00161 -0.00238 -0.00352 -0.00379 -0.00746 -1.00908 D175 0.24119 0.00007 -0.00257 -0.01039 -0.01292 0.22827 D176 -1.85404 0.00335 0.00174 -0.00405 -0.00224 -1.85627 D177 2.35211 -0.00072 -0.00502 -0.01875 -0.02378 2.32834 D178 -2.02290 -0.00027 -0.00052 -0.00778 -0.00827 -2.03117 D179 2.16505 0.00300 0.00380 -0.00143 0.00241 2.16746 D180 0.08802 -0.00106 -0.00296 -0.01614 -0.01913 0.06889 D181 2.21882 -0.00170 -0.00385 -0.01079 -0.01464 2.20418 D182 0.12359 0.00158 0.00046 -0.00444 -0.00396 0.11963 D183 -1.95344 -0.00249 -0.00630 -0.01915 -0.02550 -1.97894 D184 0.92758 -0.00255 -0.00912 -0.03669 -0.04571 0.88186 D185 3.05397 0.00251 -0.00148 -0.02437 -0.02580 3.02817 D186 -1.18431 -0.00101 -0.00631 -0.03314 -0.03934 -1.22365 D187 -3.10456 -0.00203 -0.00917 -0.04534 -0.05456 3.12406 D188 -0.97817 0.00302 -0.00153 -0.03302 -0.03465 -1.01282 D189 1.06674 -0.00049 -0.00636 -0.04179 -0.04818 1.01855 D190 -1.04964 -0.00286 -0.00911 -0.04441 -0.05353 -1.10317 D191 1.07675 0.00220 -0.00146 -0.03209 -0.03362 1.04313 D192 3.12165 -0.00132 -0.00629 -0.04086 -0.04715 3.07451 D193 0.62865 0.00315 0.00849 0.04113 0.04941 0.67806 D194 2.78456 0.00254 0.00734 0.03986 0.04716 2.83173 D195 -1.50683 0.00410 0.01098 0.05000 0.06093 -1.44590 D196 2.76385 -0.00061 0.00353 0.03391 0.03726 2.80111 D197 -1.36343 -0.00123 0.00238 0.03264 0.03501 -1.32841 D198 0.62837 0.00034 0.00602 0.04278 0.04878 0.67715 D199 -1.44851 0.00250 0.00859 0.04616 0.05466 -1.39385 D200 0.70740 0.00189 0.00744 0.04489 0.05241 0.75981 D201 2.69920 0.00345 0.01108 0.05503 0.06618 2.76538 D202 -3.05770 0.00047 0.00151 0.00387 0.00518 -3.05252 D203 1.01851 0.00103 0.00277 0.01667 0.01972 1.03822 D204 -1.04156 0.00009 0.00074 0.00670 0.00736 -1.03420 D205 -1.05461 -0.00273 -0.00477 -0.01676 -0.02178 -1.07639 D206 3.07736 0.00066 0.00058 -0.00603 -0.00529 3.07207 D207 1.06481 0.00007 -0.00064 -0.00931 -0.00987 1.05494 D208 3.09344 -0.00042 -0.00099 -0.01540 -0.01636 3.07708 D209 1.10232 -0.00174 -0.00285 -0.01982 -0.02269 1.07963 D210 0.98581 0.00185 0.00090 -0.01888 -0.01794 0.96786 D211 -1.00531 0.00053 -0.00096 -0.02329 -0.02428 -1.02959 D212 -1.04822 -0.00100 -0.00291 -0.01860 -0.02148 -1.06970 D213 -3.03934 -0.00232 -0.00476 -0.02301 -0.02781 -3.06715 Item Value Threshold Converged? Maximum Force 0.018914 0.002500 NO RMS Force 0.003114 0.001667 NO Maximum Displacement 0.794178 0.010000 NO RMS Displacement 0.183575 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238405 1.938347 0.184687 2 6 0 0.004542 1.114332 0.607044 3 8 0 2.216516 1.143783 -0.498264 4 6 0 0.916377 3.095811 -0.780425 5 6 0 -1.290471 1.911131 0.911994 6 8 0 0.327709 0.278204 1.719355 7 6 0 3.010588 0.217232 0.204009 8 6 0 -0.262105 3.931927 -0.258989 9 7 0 2.067732 3.968076 -1.059339 10 8 0 -2.409078 1.057398 1.173552 11 6 0 -1.540474 3.080623 -0.063016 12 8 0 4.304094 0.469885 -0.353501 13 6 0 2.604090 -1.276012 0.042584 14 6 0 -2.756577 -0.058476 0.382793 15 7 0 -2.690032 3.868899 0.399057 16 6 0 5.347150 -0.477902 -0.139790 17 6 0 3.479893 -2.024528 -0.976014 18 8 0 1.250255 -1.420008 -0.345816 19 8 0 -3.390745 -0.915083 1.333593 20 6 0 -3.669366 0.171586 -0.862873 21 6 0 4.978885 -1.888573 -0.666166 22 6 0 5.824761 -0.483347 1.318065 23 7 0 3.035911 -3.426988 -1.057671 24 6 0 -3.966024 -2.125393 0.842693 25 6 0 -5.072533 -0.416852 -0.673012 26 8 0 -3.861691 1.546924 -1.177353 27 8 0 5.672754 -2.222042 -1.875726 28 8 0 6.246372 0.833136 1.661128 29 6 0 -5.083862 -1.865986 -0.197699 30 6 0 -2.936857 -3.146121 0.316289 31 8 0 -5.764428 -0.270244 -1.915134 32 8 0 -6.401519 -2.108093 0.321464 33 7 0 -1.851883 -3.390762 1.278895 34 1 0 1.687830 2.376146 1.091474 35 1 0 -0.197345 0.457315 -0.237604 36 1 0 0.633843 2.661573 -1.747706 37 1 0 -1.136782 2.395140 1.888644 38 1 0 0.527401 0.878593 2.458138 39 1 0 3.028944 0.497147 1.266482 40 1 0 0.013151 4.415150 0.691472 41 1 0 -0.475248 4.728980 -0.977917 42 1 0 2.837727 3.384061 -1.386598 43 1 0 2.375804 4.395040 -0.184782 44 1 0 -1.790394 2.680276 -1.048734 45 1 0 2.738927 -1.763063 1.024425 46 1 0 -1.849420 -0.585194 0.062904 47 1 0 -2.868676 4.615705 -0.270704 48 1 0 -2.444210 4.318422 1.282529 49 1 0 6.178174 -0.091619 -0.739902 50 1 0 3.290674 -1.573716 -1.955804 51 1 0 1.083437 -2.376845 -0.381322 52 1 0 -3.194073 -0.315138 -1.727380 53 1 0 5.254087 -2.644250 0.088283 54 1 0 5.019922 -0.815215 1.991180 55 1 0 6.661308 -1.190839 1.423427 56 1 0 3.598975 -3.902446 -1.761596 57 1 0 3.239348 -3.884242 -0.166232 58 1 0 -4.429862 -2.563924 1.734542 59 1 0 -5.574426 0.188386 0.092662 60 1 0 -4.288278 1.551967 -2.050391 61 1 0 6.624224 -2.193763 -1.681839 62 1 0 6.580441 0.792125 2.571642 63 1 0 -4.954008 -2.517165 -1.075185 64 1 0 -3.480003 -4.076337 0.076843 65 1 0 -2.483127 -2.796942 -0.617910 66 1 0 -6.673858 -0.571534 -1.753278 67 1 0 -6.445599 -3.045670 0.570197 68 1 0 -1.247136 -4.116115 0.893811 69 1 0 -2.254306 -3.784249 2.130198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1888060 0.0698182 0.0566806 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4016.6737122070 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.84664738 A.U. after 15 cycles Convg = 0.3185D-08 -V/T = 2.0089 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011029795 RMS 0.002183617 Step number 4 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.14D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00217 0.00231 0.00240 0.00296 0.00339 Eigenvalues --- 0.00373 0.00400 0.00427 0.00521 0.00680 Eigenvalues --- 0.00729 0.00771 0.00828 0.00948 0.01060 Eigenvalues --- 0.01076 0.01171 0.01251 0.01287 0.01301 Eigenvalues --- 0.01303 0.01308 0.01374 0.01376 0.01418 Eigenvalues --- 0.01697 0.01916 0.02174 0.02912 0.02970 Eigenvalues --- 0.02990 0.03126 0.03521 0.03638 0.03761 Eigenvalues --- 0.03940 0.04097 0.04177 0.04223 0.04310 Eigenvalues --- 0.04328 0.04522 0.04546 0.04609 0.04633 Eigenvalues --- 0.04639 0.04660 0.04699 0.04709 0.04758 Eigenvalues --- 0.04772 0.04802 0.04919 0.04973 0.05118 Eigenvalues --- 0.05149 0.05252 0.05279 0.05341 0.05398 Eigenvalues --- 0.05412 0.05470 0.05582 0.05641 0.05708 Eigenvalues --- 0.05795 0.05831 0.06015 0.06041 0.06648 Eigenvalues --- 0.06737 0.07075 0.07095 0.07141 0.07239 Eigenvalues --- 0.07322 0.07368 0.07446 0.07725 0.08174 Eigenvalues --- 0.08895 0.09386 0.09958 0.10218 0.11216 Eigenvalues --- 0.11281 0.11351 0.11587 0.12706 0.12813 Eigenvalues --- 0.13028 0.13068 0.13672 0.14776 0.15728 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16063 0.16075 0.16263 Eigenvalues --- 0.16625 0.17031 0.17263 0.17397 0.17912 Eigenvalues --- 0.18026 0.18140 0.18563 0.18927 0.19109 Eigenvalues --- 0.19253 0.19892 0.20371 0.20684 0.21123 Eigenvalues --- 0.21953 0.22010 0.23712 0.24770 0.24826 Eigenvalues --- 0.25506 0.25793 0.25923 0.26082 0.26157 Eigenvalues --- 0.26288 0.26528 0.26884 0.27057 0.27206 Eigenvalues --- 0.27261 0.27341 0.27481 0.27562 0.29071 Eigenvalues --- 0.33916 0.34166 0.34170 0.34213 0.34246 Eigenvalues --- 0.34278 0.34300 0.34313 0.34321 0.34361 Eigenvalues --- 0.34377 0.34407 0.34422 0.34431 0.34465 Eigenvalues --- 0.34555 0.34606 0.34683 0.34699 0.34906 Eigenvalues --- 0.35168 0.35292 0.35392 0.35575 0.35815 Eigenvalues --- 0.36004 0.36657 0.37098 0.37282 0.37867 Eigenvalues --- 0.37922 0.38449 0.39452 0.40958 0.41065 Eigenvalues --- 0.41156 0.41305 0.41950 0.42082 0.42807 Eigenvalues --- 0.43893 0.43921 0.43957 0.44012 0.44056 Eigenvalues --- 0.44107 0.44122 0.44176 0.45976 0.51168 Eigenvalues --- 0.51364 0.51407 0.51480 0.51560 0.51645 Eigenvalues --- 0.517771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.796 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.90015 -2.90015 Cosine: 0.796 > 0.500 Length: 1.255 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.176 Iteration 1 RMS(Cart)= 0.25685613 RMS(Int)= 0.01406998 Iteration 2 RMS(Cart)= 0.04942422 RMS(Int)= 0.00052760 Iteration 3 RMS(Cart)= 0.00128569 RMS(Int)= 0.00032725 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00032725 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91521 -0.00220 -0.00524 -0.00070 -0.00635 2.90886 R2 2.70862 -0.00480 -0.00395 0.00098 -0.00297 2.70565 R3 2.91218 -0.00285 -0.00408 0.00201 -0.00221 2.90997 R4 2.08377 0.00265 0.00198 0.00122 0.00321 2.08698 R5 2.93056 -0.00131 -0.00132 -0.00247 -0.00409 2.92648 R6 2.69959 -0.00108 -0.00021 -0.00156 -0.00177 2.69781 R7 2.05786 0.00102 -0.00037 0.00033 -0.00004 2.05782 R8 2.66058 -0.00984 -0.00785 -0.00095 -0.00880 2.65178 R9 2.90293 -0.00449 -0.00321 -0.00042 -0.00333 2.89960 R10 2.78005 -0.00176 -0.00076 -0.00397 -0.00473 2.77533 R11 2.07356 0.00072 0.00032 0.00057 0.00089 2.07445 R12 2.70472 -0.00507 -0.00397 0.00536 0.00139 2.70611 R13 2.91585 -0.00159 -0.00034 0.00192 0.00174 2.91759 R14 2.08018 0.00192 0.00158 0.00090 0.00248 2.08267 R15 1.83813 -0.00104 -0.00133 0.00203 0.00070 1.83884 R16 2.70423 -0.00278 -0.00236 0.00043 -0.00212 2.70211 R17 2.94038 -0.00169 -0.00316 0.00518 0.00200 2.94238 R18 2.07658 0.00027 0.00085 -0.00142 -0.00058 2.07601 R19 2.92594 -0.00178 0.00128 -0.00215 -0.00047 2.92547 R20 2.08097 0.00129 0.00132 -0.00091 0.00041 2.08138 R21 2.06800 0.00045 0.00031 0.00092 0.00122 2.06923 R22 1.92814 -0.00031 -0.00024 -0.00004 -0.00028 1.92785 R23 1.92905 0.00007 -0.00010 0.00051 0.00041 1.92947 R24 2.66661 -0.00969 -0.00798 0.00354 -0.00445 2.66216 R25 2.77499 -0.00133 -0.00154 -0.00075 -0.00229 2.77269 R26 2.06524 0.00172 0.00133 -0.00071 0.00062 2.06586 R27 2.69373 -0.00324 -0.00300 0.00141 -0.00150 2.69223 R28 2.90603 -0.00255 -0.00235 0.00210 -0.00002 2.90601 R29 2.67545 -0.00204 -0.00112 -0.00074 -0.00186 2.67359 R30 2.08677 0.00154 0.00174 -0.00142 0.00032 2.08709 R31 2.69905 -0.00220 -0.00156 0.00531 0.00410 2.70315 R32 2.95051 -0.00073 -0.00059 0.00349 0.00288 2.95340 R33 2.07241 0.00049 0.00082 -0.00163 -0.00081 2.07161 R34 1.92549 -0.00025 -0.00028 0.00054 0.00025 1.92574 R35 1.92995 -0.00010 -0.00009 0.00021 0.00012 1.93007 R36 2.92919 -0.00058 -0.00169 0.00432 0.00259 2.93178 R37 2.89904 -0.00192 -0.00225 0.00415 0.00190 2.90094 R38 2.07005 0.00024 0.00036 -0.00045 -0.00010 2.06995 R39 2.90395 -0.00310 -0.00323 0.00092 -0.00237 2.90158 R40 2.78418 -0.00089 -0.00027 -0.00082 -0.00109 2.78309 R41 2.06925 0.00008 0.00009 0.00003 0.00012 2.06937 R42 1.83666 -0.00075 -0.00115 0.00236 0.00122 1.83787 R43 2.69694 -0.00425 -0.00378 0.00274 -0.00097 2.69597 R44 2.89763 -0.00270 -0.00375 -0.00061 -0.00477 2.89285 R45 2.69075 -0.00187 0.00017 -0.00478 -0.00461 2.68614 R46 2.07885 0.00156 0.00091 0.00058 0.00149 2.08034 R47 2.70943 -0.00054 0.00026 -0.00263 -0.00236 2.70707 R48 2.08383 0.00178 0.00155 -0.00073 0.00082 2.08464 R49 2.69150 -0.00197 -0.00087 -0.00322 -0.00409 2.68741 R50 2.07955 0.00166 0.00148 -0.00105 0.00044 2.07998 R51 2.07995 0.00163 0.00141 -0.00089 0.00053 2.08048 R52 1.92586 -0.00028 -0.00026 0.00062 0.00036 1.92622 R53 1.93190 -0.00010 -0.00006 0.00005 -0.00000 1.93189 R54 2.92711 -0.00067 -0.00201 0.00552 0.00362 2.93073 R55 2.91421 -0.00169 -0.00151 0.00245 0.00094 2.91515 R56 2.07255 0.00059 0.00070 -0.00027 0.00042 2.07297 R57 2.88209 -0.00350 -0.00448 0.00227 -0.00228 2.87981 R58 2.70111 -0.00053 0.00021 -0.00025 -0.00005 2.70106 R59 2.07394 0.00054 0.00050 0.00026 0.00076 2.07470 R60 1.83624 -0.00090 -0.00107 0.00201 0.00094 1.83718 R61 1.83575 -0.00140 -0.00124 0.00137 0.00014 1.83588 R62 1.83442 -0.00148 -0.00133 0.00179 0.00046 1.83488 R63 2.71514 -0.00001 0.00088 -0.00315 -0.00228 2.71286 R64 2.07945 0.00110 0.00110 -0.00120 -0.00010 2.07935 R65 2.77965 -0.00213 -0.00075 -0.00685 -0.00759 2.77206 R66 2.08525 0.00225 0.00188 -0.00060 0.00128 2.08653 R67 2.07055 0.00112 0.00068 -0.00012 0.00056 2.07111 R68 1.83609 -0.00105 -0.00089 0.00122 0.00033 1.83642 R69 1.83494 -0.00121 -0.00116 0.00148 0.00033 1.83527 R70 1.92728 -0.00052 -0.00039 0.00041 0.00003 1.92731 R71 1.92853 -0.00044 -0.00038 0.00010 -0.00028 1.92826 A1 1.96075 0.00038 0.00224 -0.00762 -0.00490 1.95586 A2 1.98834 0.00342 -0.00267 -0.00777 -0.01200 1.97634 A3 1.88906 -0.00163 -0.00117 0.00499 0.00425 1.89331 A4 1.83440 -0.00257 0.00489 0.00362 0.00913 1.84353 A5 1.91112 -0.00023 -0.00636 0.00060 -0.00609 1.90503 A6 1.87756 0.00060 0.00293 0.00681 0.01008 1.88764 A7 2.03454 -0.00460 -0.01206 -0.00812 -0.02162 2.01292 A8 1.92290 0.00173 0.00412 0.00192 0.00665 1.92955 A9 1.83195 0.00138 0.00233 0.00491 0.00771 1.83966 A10 1.91402 0.00150 0.00771 -0.00775 0.00055 1.91457 A11 1.88357 0.00333 0.00877 0.01320 0.02234 1.90591 A12 1.86789 -0.00335 -0.01161 -0.00286 -0.01478 1.85311 A13 2.10834 -0.01103 -0.01476 -0.00837 -0.02313 2.08520 A14 1.93535 -0.00233 -0.00774 -0.00033 -0.00878 1.92657 A15 1.98288 0.00014 0.00175 0.00102 0.00321 1.98609 A16 1.88456 -0.00043 -0.00296 -0.00411 -0.00707 1.87749 A17 1.91988 0.00205 0.00518 0.00039 0.00583 1.92571 A18 1.89346 0.00059 0.00167 -0.00061 0.00108 1.89453 A19 1.84318 0.00008 0.00256 0.00364 0.00605 1.84923 A20 1.96287 -0.00106 -0.00044 0.00925 0.00918 1.97205 A21 1.98283 0.00303 -0.00017 -0.00486 -0.00615 1.97668 A22 1.85854 0.00022 0.00110 0.00408 0.00539 1.86393 A23 2.02744 -0.00275 -0.00087 -0.01090 -0.01120 2.01624 A24 1.78160 0.00004 -0.00207 0.00202 -0.00026 1.78135 A25 1.82347 0.00060 0.00280 0.00220 0.00515 1.82862 A26 1.85100 0.00139 0.00247 0.00383 0.00630 1.85730 A27 1.77143 0.00640 0.01149 0.00824 0.02031 1.79174 A28 2.01803 -0.00953 -0.01157 -0.01407 -0.02540 1.99263 A29 1.90082 0.00203 -0.00142 0.00215 0.00015 1.90097 A30 1.94460 0.00004 -0.00054 0.00080 -0.00105 1.94355 A31 1.89295 0.00008 0.00515 0.00316 0.00869 1.90164 A32 1.92744 0.00166 -0.00116 0.00104 0.00003 1.92747 A33 1.95746 0.00353 0.00576 0.00268 0.00830 1.96576 A34 1.91777 -0.00134 -0.00302 -0.00175 -0.00474 1.91304 A35 1.89953 -0.00125 -0.00036 0.00332 0.00291 1.90245 A36 1.91601 -0.00086 -0.00173 -0.00337 -0.00517 1.91084 A37 1.89948 -0.00036 0.00154 0.00253 0.00417 1.90364 A38 1.87140 0.00014 -0.00243 -0.00360 -0.00604 1.86536 A39 1.88814 -0.00019 -0.00142 -0.00380 -0.00523 1.88292 A40 1.89838 0.00162 0.00160 -0.00235 -0.00076 1.89762 A41 1.86131 -0.00156 -0.00345 -0.00414 -0.00761 1.85369 A42 2.16729 -0.00608 -0.00261 0.00461 0.00200 2.16928 A43 1.94221 -0.00393 -0.00432 -0.00189 -0.00671 1.93550 A44 1.91226 0.00101 -0.00201 -0.00264 -0.00451 1.90775 A45 1.90640 -0.00002 -0.00005 -0.00190 -0.00186 1.90453 A46 1.97254 0.00126 0.00138 -0.00517 -0.00369 1.96884 A47 1.85049 0.00343 0.00907 0.01230 0.02150 1.87199 A48 1.87700 -0.00164 -0.00370 -0.00013 -0.00398 1.87302 A49 2.07787 -0.00268 -0.00500 -0.01101 -0.01727 2.06060 A50 1.96823 0.00047 -0.00321 -0.00546 -0.00985 1.95838 A51 1.95615 -0.00551 -0.01039 -0.00436 -0.01429 1.94185 A52 1.87458 0.00052 0.00036 0.00478 0.00537 1.87996 A53 1.88954 0.00313 0.00404 -0.00415 -0.00003 1.88951 A54 1.88043 -0.00132 0.00196 0.00502 0.00722 1.88765 A55 1.89212 0.00292 0.00828 0.00508 0.01316 1.90528 A56 1.78295 0.00038 -0.00342 0.00663 0.00262 1.78557 A57 2.06523 -0.00506 -0.00790 -0.01737 -0.02518 2.04004 A58 1.91724 0.00282 0.00728 0.00814 0.01531 1.93255 A59 1.93896 0.00056 -0.00518 -0.00980 -0.01602 1.92293 A60 1.84773 0.00210 0.01115 0.00992 0.02150 1.86923 A61 1.89826 0.00000 0.00034 0.00516 0.00574 1.90400 A62 1.90060 0.00111 0.00138 -0.00037 0.00100 1.90160 A63 1.89658 0.00150 0.00223 0.00123 0.00346 1.90005 A64 1.86316 -0.00138 -0.00219 -0.00087 -0.00306 1.86010 A65 1.96097 0.00158 0.00060 -0.00157 -0.00178 1.95919 A66 1.95265 0.00159 0.00108 0.00034 0.00195 1.95460 A67 1.81164 -0.00149 -0.00044 0.00249 0.00206 1.81370 A68 1.97517 -0.00368 -0.00572 -0.00503 -0.01082 1.96435 A69 1.89138 0.00003 0.00198 0.00240 0.00486 1.89624 A70 1.86051 0.00217 0.00325 0.00244 0.00553 1.86604 A71 1.95942 -0.00090 -0.00151 -0.00090 -0.00338 1.95605 A72 1.90543 -0.00305 -0.00369 0.00055 -0.00275 1.90268 A73 1.86907 0.00154 0.00013 -0.00044 -0.00011 1.86897 A74 1.97072 0.00334 0.00598 0.00268 0.00916 1.97987 A75 1.88868 -0.00112 -0.00257 -0.00240 -0.00492 1.88376 A76 1.86527 0.00021 0.00158 0.00037 0.00176 1.86702 A77 1.84864 -0.00289 -0.00165 -0.00709 -0.00874 1.83989 A78 2.04724 -0.00264 -0.00234 0.00447 0.00208 2.04931 A79 1.96021 -0.00115 -0.00667 -0.00513 -0.01322 1.94699 A80 1.97958 -0.00499 -0.00482 -0.00561 -0.00999 1.96959 A81 1.88514 0.00072 0.00037 0.00024 0.00100 1.88614 A82 1.84878 0.00625 0.00955 0.00990 0.02015 1.86893 A83 1.89957 -0.00153 -0.00288 -0.00244 -0.00533 1.89424 A84 1.88825 0.00082 0.00493 0.00336 0.00801 1.89626 A85 1.96139 -0.00150 -0.00463 -0.00502 -0.01097 1.95042 A86 1.96402 0.00103 0.00263 0.00088 0.00383 1.96785 A87 1.90926 0.00022 -0.00058 0.00089 0.00055 1.90981 A88 1.85604 -0.00096 -0.00206 -0.00007 -0.00146 1.85459 A89 1.89733 -0.00014 -0.00125 -0.00052 -0.00160 1.89573 A90 1.87237 0.00143 0.00634 0.00418 0.01027 1.88263 A91 1.89418 -0.00241 -0.00257 0.00568 0.00312 1.89729 A92 1.93333 -0.00050 -0.00115 -0.00129 -0.00246 1.93087 A93 1.90696 -0.00174 -0.00271 -0.00237 -0.00509 1.90187 A94 1.92614 0.00204 0.00333 0.00021 0.00353 1.92967 A95 1.92420 0.00295 0.00515 0.00058 0.00573 1.92993 A96 1.87913 -0.00032 -0.00197 -0.00293 -0.00495 1.87418 A97 1.89219 0.00076 0.00135 0.00164 0.00299 1.89517 A98 1.89385 0.00152 0.00131 0.00009 0.00140 1.89525 A99 1.85842 -0.00123 -0.00199 -0.00111 -0.00310 1.85532 A100 1.96050 0.00124 -0.00176 -0.00518 -0.00724 1.95326 A101 1.99295 0.00084 0.00210 0.00481 0.00694 1.99989 A102 1.80273 -0.00132 -0.00000 0.00077 0.00083 1.80357 A103 1.94249 -0.00229 -0.00437 -0.00124 -0.00557 1.93692 A104 1.88382 -0.00055 0.00009 0.00021 0.00049 1.88432 A105 1.87042 0.00218 0.00467 0.00091 0.00547 1.87590 A106 1.99327 0.00022 -0.00520 -0.01649 -0.02312 1.97016 A107 1.87130 -0.00257 -0.00270 0.00304 0.00098 1.87227 A108 1.86841 0.00076 -0.00036 0.00561 0.00539 1.87379 A109 1.94410 0.00067 0.00160 -0.00277 -0.00104 1.94305 A110 1.87882 -0.00054 0.00139 0.00713 0.00896 1.88777 A111 1.90534 0.00157 0.00582 0.00448 0.01002 1.91536 A112 1.83667 -0.00135 -0.00145 -0.00034 -0.00180 1.83487 A113 1.87429 0.00240 0.00300 0.00013 0.00313 1.87742 A114 1.86371 0.00240 0.00400 0.00140 0.00540 1.86911 A115 1.94238 -0.00158 -0.00748 -0.00666 -0.01497 1.92742 A116 1.97242 0.00136 0.00402 0.00412 0.00859 1.98101 A117 1.92980 0.00005 -0.00095 -0.00193 -0.00311 1.92670 A118 1.85410 -0.00168 -0.00228 0.00076 -0.00126 1.85285 A119 1.88902 0.00042 0.00011 -0.00101 -0.00071 1.88831 A120 1.87197 0.00145 0.00703 0.00502 0.01189 1.88386 A121 1.95947 -0.00080 0.00044 0.00311 0.00354 1.96301 A122 1.87922 -0.00385 -0.00561 -0.00293 -0.00863 1.87059 A123 1.93528 0.00024 -0.00111 -0.00308 -0.00422 1.93105 A124 1.94429 0.00541 0.01095 0.00488 0.01585 1.96014 A125 1.88128 -0.00045 -0.00217 0.00036 -0.00180 1.87949 A126 1.86238 -0.00045 -0.00246 -0.00263 -0.00517 1.85721 A127 1.85096 0.00050 0.00137 0.00135 0.00272 1.85368 A128 1.87224 0.00216 0.00243 0.00050 0.00293 1.87516 A129 1.88448 0.00217 0.00281 0.00324 0.00601 1.89050 A130 1.89565 0.00284 0.00411 0.00192 0.00599 1.90164 A131 1.84893 -0.00108 -0.00022 0.00419 0.00389 1.85282 D1 -2.79601 -0.00075 -0.05160 -0.03248 -0.08380 -2.87981 D2 1.29198 -0.00061 -0.05618 -0.01686 -0.07294 1.21904 D3 -0.71338 0.00176 -0.04585 -0.01702 -0.06294 -0.77632 D4 -0.71253 -0.00137 -0.04546 -0.03899 -0.08403 -0.79656 D5 -2.90772 -0.00123 -0.05004 -0.02336 -0.07317 -2.98089 D6 1.37010 0.00114 -0.03971 -0.02352 -0.06317 1.30693 D7 1.37493 0.00041 -0.04427 -0.03180 -0.07596 1.29897 D8 -0.82026 0.00055 -0.04884 -0.01618 -0.06510 -0.88536 D9 -2.82562 0.00291 -0.03852 -0.01634 -0.05510 -2.88072 D10 -1.27495 0.00531 0.01072 0.09245 0.10255 -1.17240 D11 2.83695 0.00259 0.00937 0.10425 0.11420 2.95115 D12 0.82457 0.00334 0.00636 0.09420 0.10061 0.92519 D13 0.85507 -0.00017 0.02794 0.01612 0.04388 0.89895 D14 3.02793 0.00082 0.03006 0.01716 0.04712 3.07505 D15 -1.21711 0.00073 0.03232 0.01958 0.05184 -1.16528 D16 3.00881 0.00059 0.03258 0.00434 0.03679 3.04560 D17 -1.10151 0.00158 0.03470 0.00538 0.04002 -1.06148 D18 0.93663 0.00149 0.03696 0.00780 0.04474 0.98137 D19 -1.23888 -0.00066 0.02903 0.00994 0.03907 -1.19981 D20 0.93398 0.00034 0.03114 0.01098 0.04231 0.97629 D21 2.97212 0.00024 0.03341 0.01340 0.04703 3.01915 D22 3.04711 0.00053 0.03234 0.02751 0.05946 3.10657 D23 0.69890 0.00264 0.03427 0.03919 0.07295 0.77185 D24 -1.29860 0.00020 0.03030 0.03657 0.06665 -1.23196 D25 -1.03644 0.00053 0.03521 0.01680 0.05189 -0.98455 D26 2.89854 0.00264 0.03713 0.02848 0.06538 2.96392 D27 0.90104 0.00020 0.03316 0.02586 0.05907 0.96011 D28 0.99252 -0.00080 0.03033 0.01661 0.04709 1.03961 D29 -1.35569 0.00131 0.03226 0.02829 0.06058 -1.29511 D30 2.92999 -0.00113 0.02829 0.02566 0.05427 2.98426 D31 1.13432 0.00021 0.01199 0.04185 0.05334 1.18767 D32 -1.12753 0.00376 0.01872 0.05702 0.07618 -1.05135 D33 3.11681 0.00089 0.01061 0.04704 0.05770 -3.10867 D34 -2.36861 0.00440 0.02837 0.10578 0.13336 -2.23525 D35 1.80763 0.00496 0.02711 0.10655 0.13442 1.94205 D36 -0.37406 0.00825 0.03889 0.11399 0.15291 -0.22115 D37 -1.01827 0.00061 -0.00129 0.00560 0.00470 -1.01357 D38 1.11793 0.00097 -0.00169 0.00189 0.00038 1.11831 D39 -3.12093 -0.00035 -0.00658 -0.00151 -0.00790 -3.12882 D40 3.05671 0.00061 -0.00177 0.00423 0.00268 3.05939 D41 -1.09027 0.00097 -0.00216 0.00052 -0.00164 -1.09191 D42 0.95406 -0.00034 -0.00705 -0.00289 -0.00992 0.94414 D43 1.04853 -0.00092 -0.00847 0.00001 -0.00834 1.04019 D44 -3.09845 -0.00056 -0.00887 -0.00370 -0.01266 -3.11111 D45 -1.05412 -0.00188 -0.01376 -0.00710 -0.02094 -1.07506 D46 0.94244 -0.00038 -0.00326 -0.01520 -0.01826 0.92417 D47 -1.07290 0.00071 0.00073 -0.00706 -0.00615 -1.07905 D48 3.12362 -0.00175 -0.00811 -0.01457 -0.02288 3.10074 D49 1.10828 -0.00065 -0.00413 -0.00642 -0.01077 1.09751 D50 -1.11973 0.00000 -0.00225 -0.01309 -0.01530 -1.13503 D51 -3.13507 0.00110 0.00173 -0.00494 -0.00319 -3.13825 D52 -0.81297 0.00340 0.01200 0.12539 0.13774 -0.67523 D53 1.51375 0.00404 0.01035 0.11663 0.12665 1.64040 D54 -2.79804 0.00357 0.01204 0.11572 0.12775 -2.67030 D55 -0.82846 -0.00150 -0.00552 -0.01534 -0.02068 -0.84914 D56 -3.02261 -0.00105 -0.00268 -0.00537 -0.00794 -3.03055 D57 1.20867 0.00037 0.00301 -0.00257 0.00052 1.20919 D58 3.13709 -0.00025 -0.00374 -0.01284 -0.01653 3.12056 D59 0.94294 0.00021 -0.00089 -0.00287 -0.00379 0.93915 D60 -1.10896 0.00163 0.00480 -0.00007 0.00467 -1.10429 D61 1.18984 0.00063 -0.00260 -0.01153 -0.01416 1.17568 D62 -1.00431 0.00108 0.00025 -0.00155 -0.00142 -1.00573 D63 -3.05622 0.00250 0.00594 0.00124 0.00704 -3.04918 D64 -2.88355 0.00510 -0.01116 -0.05533 -0.06637 -2.94993 D65 -0.72580 -0.00230 -0.01819 -0.06664 -0.08478 -0.81058 D66 1.39923 -0.00015 -0.01656 -0.06273 -0.07958 1.31965 D67 1.74458 0.00363 0.02073 0.06885 0.08961 1.83419 D68 -0.39313 0.00332 0.02584 0.08169 0.10733 -0.28580 D69 -2.46953 0.00262 0.02150 0.07495 0.09618 -2.37335 D70 -0.26580 0.00162 0.01388 0.06693 0.08092 -0.18488 D71 -2.40351 0.00131 0.01899 0.07977 0.09865 -2.30487 D72 1.80328 0.00060 0.01465 0.07303 0.08749 1.89077 D73 -2.37071 0.00036 0.00853 0.06171 0.07061 -2.30010 D74 1.77477 0.00005 0.01364 0.07455 0.08833 1.86310 D75 -0.30163 -0.00065 0.00929 0.06781 0.07718 -0.22445 D76 1.00973 0.00009 -0.00981 -0.00726 -0.01725 0.99249 D77 -3.11318 -0.00067 -0.01479 -0.01611 -0.03101 3.13900 D78 -1.06125 0.00018 -0.01289 -0.01135 -0.02429 -1.08554 D79 -1.12747 -0.00000 -0.00867 -0.00447 -0.01317 -1.14064 D80 1.03280 -0.00075 -0.01364 -0.01331 -0.02693 1.00587 D81 3.08473 0.00009 -0.01175 -0.00856 -0.02021 3.06451 D82 3.11242 0.00052 -0.00565 0.00031 -0.00536 3.10706 D83 -1.01049 -0.00023 -0.01062 -0.00853 -0.01913 -1.02962 D84 1.04143 0.00062 -0.00873 -0.00378 -0.01241 1.02903 D85 2.63740 0.00188 -0.00629 0.05249 0.04661 2.68401 D86 -1.51124 -0.00013 -0.02064 0.03471 0.01386 -1.49738 D87 0.68209 -0.00173 -0.01995 0.03505 0.01490 0.69699 D88 -3.10322 -0.00077 0.00422 0.01367 0.01773 -3.08549 D89 1.15670 -0.00055 0.00487 0.01423 0.01893 1.17563 D90 1.00331 0.00268 0.01042 0.02192 0.03248 1.03579 D91 -1.01996 0.00290 0.01106 0.02248 0.03369 -0.98627 D92 -1.03300 -0.00119 0.00087 0.00986 0.01076 -1.02225 D93 -3.05627 -0.00097 0.00151 0.01042 0.01196 -3.04431 D94 1.01315 0.00193 0.00378 0.00147 0.00431 1.01746 D95 -1.23096 0.00430 0.01021 0.00940 0.01894 -1.21202 D96 3.05280 0.00186 0.00616 0.00501 0.01042 3.06322 D97 0.93410 0.00099 0.00613 -0.00969 -0.00403 0.93008 D98 3.13323 0.00238 0.01002 -0.00644 0.00336 3.13658 D99 -1.13647 0.00191 0.01007 -0.00596 0.00397 -1.13249 D100 3.10873 -0.00346 -0.00650 -0.02212 -0.02894 3.07979 D101 -0.97533 -0.00207 -0.00261 -0.01887 -0.02156 -0.99689 D102 1.03816 -0.00254 -0.00255 -0.01839 -0.02094 1.01722 D103 -1.13156 0.00093 0.00631 -0.01564 -0.00949 -1.14105 D104 1.06757 0.00232 0.01020 -0.01239 -0.00210 1.06546 D105 3.08106 0.00184 0.01025 -0.01191 -0.00149 3.07957 D106 -3.09902 -0.00188 -0.01563 -0.04894 -0.06489 3.11928 D107 1.00237 -0.00097 -0.00726 -0.03595 -0.04277 0.95960 D108 -1.03298 -0.00265 -0.01598 -0.04238 -0.05849 -1.09148 D109 3.06369 -0.00277 -0.01172 -0.04533 -0.05741 3.00628 D110 0.84518 0.00280 0.00324 -0.02309 -0.02018 0.82500 D111 -1.21269 0.00128 -0.00102 -0.02992 -0.03102 -1.24372 D112 -1.92085 0.00018 0.02908 0.06744 0.09609 -1.82477 D113 0.17473 0.00389 0.03313 0.07256 0.10551 0.28025 D114 2.26745 0.00230 0.03658 0.07345 0.11001 2.37746 D115 0.13284 -0.00250 0.01421 0.05593 0.06976 0.20261 D116 2.22843 0.00121 0.01826 0.06105 0.07919 2.30762 D117 -1.96203 -0.00037 0.02172 0.06194 0.08369 -1.87835 D118 2.15982 0.00036 0.02501 0.06548 0.09006 2.24989 D119 -2.02777 0.00407 0.02906 0.07060 0.09949 -1.92829 D120 0.06495 0.00249 0.03251 0.07149 0.10398 0.16893 D121 -0.24334 -0.00011 0.01508 0.05516 0.06983 -0.17351 D122 1.85136 -0.00169 0.01096 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-0.96929 D158 -3.03905 0.00023 -0.02705 -0.04989 -0.07703 -3.11607 D159 1.20142 -0.00069 -0.03227 -0.05946 -0.09194 1.10948 D160 -3.04632 0.00195 -0.02709 -0.05896 -0.08593 -3.13225 D161 1.07421 0.00286 -0.02353 -0.04653 -0.07006 1.00415 D162 -0.96851 0.00194 -0.02875 -0.05610 -0.08497 -1.05349 D163 1.21009 -0.00151 -0.03635 -0.06683 -0.10324 1.10686 D164 -0.95257 -0.00061 -0.03279 -0.05441 -0.08736 -1.03993 D165 -2.99529 -0.00153 -0.03801 -0.06397 -0.10228 -3.09757 D166 2.95375 0.00164 0.02272 0.05609 0.07937 3.03312 D167 -1.17163 0.00148 0.01812 0.05313 0.07060 -1.10103 D168 0.86280 0.00330 0.02185 0.05698 0.07892 0.94172 D169 1.04622 0.00157 0.00654 0.01073 0.01779 1.06401 D170 -3.08237 -0.00032 0.00097 0.00495 0.00547 -3.07690 D171 -1.05454 -0.00027 0.00157 0.00633 0.00784 -1.04670 D172 -3.09708 0.00015 -0.00201 -0.00369 -0.00571 -3.10279 D173 1.06456 0.00104 -0.00102 -0.00588 -0.00688 1.05768 D174 -1.00908 -0.00170 -0.00382 -0.00275 -0.00657 -1.01565 D175 0.22827 -0.00007 -0.00660 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D193 0.67806 0.00237 0.02526 0.03011 0.05463 0.73270 D194 2.83173 0.00199 0.02411 0.03166 0.05539 2.88711 D195 -1.44590 0.00302 0.03115 0.03736 0.06816 -1.37774 D196 2.80111 -0.00034 0.01905 0.01985 0.03847 2.83958 D197 -1.32841 -0.00073 0.01790 0.02140 0.03923 -1.28919 D198 0.67715 0.00031 0.02494 0.02710 0.05200 0.72915 D199 -1.39385 0.00165 0.02794 0.02822 0.05590 -1.33795 D200 0.75981 0.00126 0.02679 0.02977 0.05666 0.81647 D201 2.76538 0.00229 0.03383 0.03547 0.06943 2.83481 D202 -3.05252 -0.00013 0.00265 -0.00680 -0.00466 -3.05718 D203 1.03822 0.00095 0.01008 0.01369 0.02435 1.06257 D204 -1.03420 0.00020 0.00376 0.00371 0.00741 -1.02679 D205 -1.07639 -0.00206 -0.01113 -0.01972 -0.03116 -1.10755 D206 3.07207 0.00023 -0.00271 -0.01446 -0.01686 3.05521 D207 1.05494 -0.00012 -0.00505 -0.01603 -0.02107 1.03386 D208 3.07708 -0.00017 -0.00836 -0.01492 -0.02322 3.05386 D209 1.07963 -0.00147 -0.01160 -0.02248 -0.03407 1.04556 D210 0.96786 0.00151 -0.00917 -0.01680 -0.02599 0.94188 D211 -1.02959 0.00020 -0.01241 -0.02436 -0.03683 -1.06642 D212 -1.06970 -0.00069 -0.01098 -0.01655 -0.02751 -1.09720 D213 -3.06715 -0.00199 -0.01422 -0.02411 -0.03835 -3.10550 Item Value Threshold Converged? Maximum Force 0.011030 0.002500 NO RMS Force 0.002184 0.001667 NO Maximum Displacement 1.550209 0.010000 NO RMS Displacement 0.290573 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227170 1.942733 0.113864 2 6 0 0.003545 1.079990 0.471446 3 8 0 2.232879 1.190789 -0.573946 4 6 0 0.887162 3.125003 -0.812359 5 6 0 -1.265240 1.867397 0.881829 6 8 0 0.335544 0.137312 1.490877 7 6 0 2.921626 0.174986 0.106430 8 6 0 -0.284701 3.932989 -0.239392 9 7 0 2.027941 4.007270 -1.090090 10 8 0 -2.384828 1.018757 1.159293 11 6 0 -1.556770 3.074608 -0.035421 12 8 0 4.290880 0.508261 -0.135787 13 6 0 2.591416 -1.262938 -0.391273 14 6 0 -2.700133 -0.143529 0.428356 15 7 0 -2.678867 3.842736 0.515662 16 6 0 5.285716 -0.450141 0.212700 17 6 0 3.726134 -1.858711 -1.241145 18 8 0 1.404944 -1.279283 -1.161786 19 8 0 -3.414233 -0.924556 1.390764 20 6 0 -3.563537 0.044728 -0.860695 21 6 0 5.079205 -1.803351 -0.517444 22 6 0 5.416805 -0.615669 1.733222 23 7 0 3.344767 -3.215930 -1.667179 24 6 0 -4.039584 -2.121792 0.931547 25 6 0 -5.011821 -0.397934 -0.637157 26 8 0 -3.603354 1.393971 -1.306185 27 8 0 6.077566 -2.053150 -1.513930 28 8 0 5.681718 0.657208 2.309440 29 6 0 -5.122451 -1.834540 -0.140880 30 6 0 -3.061187 -3.212928 0.450013 31 8 0 -5.705629 -0.220338 -1.874129 32 8 0 -6.464514 -1.987034 0.345453 33 7 0 -1.979439 -3.459179 1.409702 34 1 0 1.653976 2.349043 1.047889 35 1 0 -0.210528 0.496819 -0.422924 36 1 0 0.583849 2.709661 -1.782177 37 1 0 -1.060169 2.308821 1.870624 38 1 0 0.497937 0.652984 2.299938 39 1 0 2.717346 0.264932 1.182092 40 1 0 0.011806 4.384222 0.720606 41 1 0 -0.515567 4.758442 -0.920809 42 1 0 2.795832 3.428557 -1.430961 43 1 0 2.347747 4.416168 -0.210869 44 1 0 -1.863707 2.710733 -1.019537 45 1 0 2.454979 -1.903331 0.498147 46 1 0 -1.790706 -0.699714 0.172707 47 1 0 -2.901356 4.606722 -0.120975 48 1 0 -2.385122 4.272060 1.394607 49 1 0 6.219952 -0.000517 -0.140677 50 1 0 3.803376 -1.249032 -2.147505 51 1 0 1.291848 -2.203465 -1.442806 52 1 0 -3.126887 -0.576423 -1.657828 53 1 0 5.120068 -2.626085 0.216291 54 1 0 4.497574 -1.048076 2.156937 55 1 0 6.238813 -1.316021 1.947421 56 1 0 4.057116 -3.568256 -2.305476 57 1 0 3.361811 -3.830710 -0.850551 58 1 0 -4.543910 -2.503650 1.827752 59 1 0 -5.441874 0.262296 0.127371 60 1 0 -4.076602 1.367085 -2.154992 61 1 0 6.938912 -2.081283 -1.065466 62 1 0 5.795354 0.520290 3.263975 63 1 0 -4.996006 -2.506508 -1.002987 64 1 0 -3.657680 -4.120075 0.248980 65 1 0 -2.602001 -2.926772 -0.503110 66 1 0 -6.637323 -0.430837 -1.695207 67 1 0 -6.580011 -2.918820 0.593707 68 1 0 -1.422579 -4.243503 1.070705 69 1 0 -2.385002 -3.760957 2.296067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1863153 0.0695578 0.0575244 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4018.2197189774 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.85800919 A.U. after 12 cycles Convg = 0.5191D-08 -V/T = 2.0089 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008798105 RMS 0.001694121 Step number 5 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.55D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00194 0.00231 0.00235 0.00296 0.00336 Eigenvalues --- 0.00407 0.00422 0.00432 0.00517 0.00676 Eigenvalues --- 0.00729 0.00770 0.00823 0.00930 0.01058 Eigenvalues --- 0.01172 0.01232 0.01261 0.01295 0.01301 Eigenvalues --- 0.01305 0.01355 0.01375 0.01416 0.01648 Eigenvalues --- 0.01885 0.01982 0.02943 0.02992 0.03057 Eigenvalues --- 0.03076 0.03309 0.03559 0.03744 0.03941 Eigenvalues --- 0.04021 0.04103 0.04300 0.04317 0.04372 Eigenvalues --- 0.04406 0.04528 0.04557 0.04592 0.04646 Eigenvalues --- 0.04675 0.04688 0.04709 0.04732 0.04747 Eigenvalues --- 0.04793 0.04942 0.05073 0.05123 0.05137 Eigenvalues --- 0.05216 0.05281 0.05381 0.05421 0.05453 Eigenvalues --- 0.05488 0.05528 0.05636 0.05680 0.05742 Eigenvalues --- 0.05828 0.05856 0.06065 0.06119 0.06634 Eigenvalues --- 0.06731 0.07000 0.07058 0.07067 0.07202 Eigenvalues --- 0.07229 0.07317 0.07341 0.07687 0.08268 Eigenvalues --- 0.08918 0.09372 0.10088 0.10123 0.11010 Eigenvalues --- 0.11200 0.11227 0.11409 0.12537 0.12629 Eigenvalues --- 0.12846 0.12973 0.13684 0.14699 0.15488 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16064 0.16093 0.16169 Eigenvalues --- 0.16403 0.16846 0.17165 0.17552 0.17829 Eigenvalues --- 0.17993 0.18035 0.18456 0.18838 0.19118 Eigenvalues --- 0.19307 0.19745 0.20281 0.20762 0.21086 Eigenvalues --- 0.21979 0.22008 0.23684 0.24735 0.25027 Eigenvalues --- 0.25520 0.25775 0.25998 0.26052 0.26232 Eigenvalues --- 0.26304 0.26572 0.26894 0.27095 0.27160 Eigenvalues --- 0.27263 0.27420 0.27490 0.27587 0.29088 Eigenvalues --- 0.33891 0.34166 0.34171 0.34242 0.34258 Eigenvalues --- 0.34278 0.34300 0.34320 0.34351 0.34377 Eigenvalues --- 0.34405 0.34419 0.34429 0.34458 0.34474 Eigenvalues --- 0.34556 0.34616 0.34683 0.34699 0.34894 Eigenvalues --- 0.35169 0.35291 0.35439 0.35631 0.35832 Eigenvalues --- 0.36008 0.36711 0.37095 0.37301 0.37801 Eigenvalues --- 0.37920 0.38425 0.39572 0.40994 0.41068 Eigenvalues --- 0.41227 0.41294 0.42017 0.42230 0.42847 Eigenvalues --- 0.43893 0.43924 0.43957 0.44014 0.44056 Eigenvalues --- 0.44111 0.44125 0.44177 0.46759 0.51182 Eigenvalues --- 0.51393 0.51413 0.51488 0.51563 0.51648 Eigenvalues --- 0.517831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.862 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.10780 -1.10780 Cosine: 0.862 > 0.500 Length: 1.161 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.206 Iteration 1 RMS(Cart)= 0.19851773 RMS(Int)= 0.00911191 Iteration 2 RMS(Cart)= 0.05892722 RMS(Int)= 0.00069358 Iteration 3 RMS(Cart)= 0.00117518 RMS(Int)= 0.00043350 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00043350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90886 0.00166 -0.00145 -0.00233 -0.00436 2.90450 R2 2.70565 -0.00453 -0.00068 -0.00649 -0.00717 2.69848 R3 2.90997 -0.00292 -0.00050 -0.00399 -0.00450 2.90547 R4 2.08698 0.00156 0.00073 0.00387 0.00460 2.09157 R5 2.92648 -0.00159 -0.00093 -0.00846 -0.01009 2.91639 R6 2.69781 0.00140 -0.00040 0.00048 0.00008 2.69789 R7 2.05782 0.00243 -0.00001 0.00325 0.00324 2.06106 R8 2.65178 -0.00656 -0.00200 -0.01246 -0.01447 2.63731 R9 2.89960 -0.00374 -0.00076 -0.00424 -0.00429 2.89531 R10 2.77533 -0.00073 -0.00108 -0.00322 -0.00430 2.77103 R11 2.07445 0.00053 0.00020 0.00121 0.00141 2.07586 R12 2.70611 -0.00421 0.00032 -0.00454 -0.00422 2.70188 R13 2.91759 -0.00143 0.00040 -0.00308 -0.00268 2.91491 R14 2.08267 0.00160 0.00057 0.00339 0.00396 2.08663 R15 1.83884 -0.00159 0.00016 -0.00142 -0.00126 1.83758 R16 2.70211 -0.00157 -0.00048 -0.00293 -0.00353 2.69858 R17 2.94238 -0.00245 0.00046 -0.00165 -0.00113 2.94125 R18 2.07601 -0.00225 -0.00013 -0.00308 -0.00321 2.07280 R19 2.92547 -0.00205 -0.00011 -0.00169 -0.00122 2.92425 R20 2.08138 0.00138 0.00009 0.00219 0.00228 2.08366 R21 2.06923 0.00020 0.00028 0.00087 0.00115 2.07037 R22 1.92785 -0.00005 -0.00006 -0.00024 -0.00030 1.92755 R23 1.92947 0.00016 0.00009 0.00033 0.00042 1.92989 R24 2.66216 -0.00844 -0.00101 -0.01255 -0.01356 2.64861 R25 2.77269 0.00026 -0.00052 -0.00084 -0.00137 2.77133 R26 2.06586 -0.00045 0.00014 -0.00050 -0.00036 2.06550 R27 2.69223 -0.00272 -0.00034 -0.00379 -0.00405 2.68818 R28 2.90601 -0.00240 -0.00001 -0.00407 -0.00387 2.90214 R29 2.67359 0.00026 -0.00042 -0.00123 -0.00165 2.67194 R30 2.08709 0.00075 0.00007 0.00140 0.00147 2.08856 R31 2.70315 -0.00357 0.00093 -0.00201 -0.00067 2.70248 R32 2.95340 0.00079 0.00066 0.00422 0.00483 2.95822 R33 2.07161 0.00020 -0.00018 0.00007 -0.00012 2.07149 R34 1.92574 -0.00027 0.00006 -0.00026 -0.00021 1.92554 R35 1.93007 -0.00013 0.00003 -0.00008 -0.00005 1.93002 R36 2.93178 0.00005 0.00059 0.00111 0.00160 2.93337 R37 2.90094 -0.00211 0.00043 -0.00240 -0.00196 2.89898 R38 2.06995 0.00005 -0.00002 0.00004 0.00002 2.06997 R39 2.90158 -0.00246 -0.00054 -0.00629 -0.00696 2.89462 R40 2.78309 -0.00132 -0.00025 -0.00227 -0.00252 2.78057 R41 2.06937 -0.00003 0.00003 0.00004 0.00006 2.06943 R42 1.83787 0.00035 0.00028 0.00049 0.00076 1.83864 R43 2.69597 -0.00444 -0.00022 -0.00656 -0.00667 2.68931 R44 2.89285 -0.00187 -0.00109 -0.00667 -0.00825 2.88461 R45 2.68614 -0.00230 -0.00105 -0.00503 -0.00608 2.68006 R46 2.08034 0.00158 0.00034 0.00296 0.00330 2.08364 R47 2.70707 -0.00040 -0.00054 -0.00145 -0.00199 2.70507 R48 2.08464 0.00180 0.00019 0.00294 0.00313 2.08777 R49 2.68741 -0.00143 -0.00093 -0.00350 -0.00443 2.68299 R50 2.07998 0.00148 0.00010 0.00241 0.00251 2.08249 R51 2.08048 0.00170 0.00012 0.00267 0.00279 2.08327 R52 1.92622 -0.00056 0.00008 -0.00051 -0.00043 1.92580 R53 1.93189 -0.00025 -0.00000 -0.00028 -0.00028 1.93161 R54 2.93073 -0.00042 0.00083 0.00143 0.00241 2.93314 R55 2.91515 -0.00263 0.00021 -0.00376 -0.00355 2.91161 R56 2.07297 0.00035 0.00010 0.00072 0.00082 2.07379 R57 2.87981 -0.00302 -0.00052 -0.00611 -0.00673 2.87308 R58 2.70106 -0.00099 -0.00001 -0.00119 -0.00121 2.69985 R59 2.07470 0.00018 0.00017 0.00064 0.00082 2.07552 R60 1.83718 -0.00085 0.00021 -0.00067 -0.00045 1.83673 R61 1.83588 -0.00151 0.00003 -0.00170 -0.00167 1.83422 R62 1.83488 -0.00176 0.00011 -0.00184 -0.00173 1.83315 R63 2.71286 -0.00050 -0.00052 -0.00143 -0.00195 2.71091 R64 2.07935 0.00102 -0.00002 0.00141 0.00139 2.08074 R65 2.77206 -0.00116 -0.00173 -0.00492 -0.00665 2.76541 R66 2.08653 0.00217 0.00029 0.00371 0.00400 2.09053 R67 2.07111 0.00126 0.00013 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0.02041 0.04565 0.06616 1.90035 D68 -0.28580 0.00043 0.02444 0.05175 0.07601 -0.20978 D69 -2.37335 0.00121 0.02190 0.04651 0.06817 -2.30518 D70 -0.18488 0.00150 0.01843 0.04485 0.06340 -0.12148 D71 -2.30487 -0.00028 0.02247 0.05096 0.07326 -2.23161 D72 1.89077 0.00050 0.01993 0.04571 0.06541 1.95618 D73 -2.30010 0.00049 0.01608 0.03451 0.05106 -2.24903 D74 1.86310 -0.00129 0.02012 0.04061 0.06092 1.92402 D75 -0.22445 -0.00051 0.01758 0.03537 0.05307 -0.17138 D76 0.99249 -0.00010 -0.00393 -0.00785 -0.01227 0.98022 D77 3.13900 -0.00028 -0.00706 -0.01790 -0.02522 3.11378 D78 -1.08554 0.00041 -0.00553 -0.00641 -0.01195 -1.09749 D79 -1.14064 -0.00029 -0.00300 -0.00581 -0.00905 -1.14970 D80 1.00587 -0.00047 -0.00613 -0.01587 -0.02200 0.98387 D81 3.06451 0.00022 -0.00460 -0.00438 -0.00873 3.05578 D82 3.10706 -0.00004 -0.00122 0.00017 -0.00131 3.10575 D83 -1.02962 -0.00022 -0.00436 -0.00988 -0.01426 -1.04388 D84 1.02903 0.00047 -0.00283 0.00161 -0.00099 1.02804 D85 2.68401 -0.00099 0.01062 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-1.12754 D104 1.06546 0.00167 -0.00048 0.02030 0.01996 1.08542 D105 3.07957 0.00121 -0.00034 0.02295 0.02284 3.10241 D106 3.11928 -0.00224 -0.01478 -0.09588 -0.11107 3.00821 D107 0.95960 -0.00169 -0.00974 -0.07908 -0.08831 0.87129 D108 -1.09148 -0.00320 -0.01332 -0.09346 -0.10688 -1.19836 D109 3.00628 0.00127 -0.01307 -0.04289 -0.05607 2.95021 D110 0.82500 0.00164 -0.00459 -0.02035 -0.02530 0.79970 D111 -1.24372 0.00004 -0.00707 -0.03482 -0.04200 -1.28572 D112 -1.82477 0.00135 0.02188 0.09049 0.11197 -1.71279 D113 0.28025 0.00374 0.02403 0.10430 0.12820 0.40845 D114 2.37746 0.00269 0.02505 0.10657 0.13170 2.50916 D115 0.20261 -0.00191 0.01589 0.05837 0.07378 0.27639 D116 2.30762 0.00048 0.01803 0.07218 0.09001 2.39763 D117 -1.87835 -0.00057 0.01906 0.07445 0.09350 -1.78484 D118 2.24989 0.00025 0.02051 0.07710 0.09715 2.34704 D119 -1.92829 0.00264 0.02266 0.09091 0.11338 -1.81491 D120 0.16893 0.00159 0.02368 0.09319 0.11688 0.28581 D121 -0.17351 -0.00049 0.01590 0.05296 0.06835 -0.10516 D122 1.91419 -0.00133 0.01431 0.04667 0.06067 1.97486 D123 -2.27386 0.00040 0.01790 0.06430 0.08213 -2.19173 D124 2.05079 0.00019 0.01409 0.04878 0.06253 2.11332 D125 -2.14470 -0.00066 0.01249 0.04249 0.05486 -2.08984 D126 -0.04956 0.00107 0.01608 0.06012 0.07631 0.02675 D127 -2.16933 0.00050 0.01489 0.05245 0.06704 -2.10229 D128 -0.08164 -0.00035 0.01330 0.04616 0.05936 -0.02227 D129 2.01350 0.00138 0.01689 0.06379 0.08082 2.09432 D130 -0.97476 0.00011 0.00425 0.01258 0.01646 -0.95829 D131 1.14723 0.00071 0.00535 0.01874 0.02371 1.17094 D132 -3.07930 -0.00070 0.00293 0.00653 0.00911 -3.07019 D133 3.08171 -0.00029 0.00649 0.01942 0.02631 3.10801 D134 -1.07949 0.00031 0.00760 0.02558 0.03355 -1.04594 D135 0.97716 -0.00109 0.00517 0.01337 0.01896 0.99611 D136 1.00096 0.00048 0.00574 0.01926 0.02497 1.02593 D137 3.12295 0.00108 0.00684 0.02542 0.03222 -3.12802 D138 -1.10359 -0.00033 0.00442 0.01321 0.01762 -1.08597 D139 -0.73407 -0.00145 -0.01724 -0.06801 -0.08488 -0.81895 D140 -2.88730 -0.00112 -0.01655 -0.06582 -0.08221 -2.96951 D141 1.37450 -0.00193 -0.01892 -0.07723 -0.09613 1.27837 D142 -2.89807 0.00058 -0.01742 -0.06244 -0.07965 -2.97772 D143 1.23188 0.00090 -0.01673 -0.06026 -0.07698 1.15490 D144 -0.78950 0.00009 -0.01910 -0.07167 -0.09090 -0.88040 D145 1.31970 -0.00078 -0.01843 -0.07218 -0.09053 1.22917 D146 -0.83353 -0.00045 -0.01774 -0.07000 -0.08785 -0.92139 D147 -2.85492 -0.00127 -0.02011 -0.08141 -0.10177 -2.95669 D148 3.04347 -0.00022 -0.01359 -0.05056 -0.06376 2.97970 D149 -1.22936 -0.00026 -0.01389 -0.05071 -0.06421 -1.29357 D150 -1.04695 -0.00121 -0.01355 -0.05774 -0.07169 -1.11864 D151 0.96341 -0.00125 -0.01386 -0.05789 -0.07214 0.89127 D152 1.02811 -0.00045 -0.01346 -0.05210 -0.06555 0.96256 D153 3.03847 -0.00049 -0.01376 -0.05225 -0.06600 2.97247 D154 -1.07794 -0.00077 -0.00393 -0.01021 -0.01367 -1.09161 D155 1.14690 -0.00099 -0.00580 -0.01517 -0.02072 1.12618 D156 -3.10101 -0.00020 -0.00341 -0.00734 -0.01049 -3.11150 D157 -0.96929 -0.00009 -0.02116 -0.07774 -0.09878 -1.06807 D158 -3.11607 0.00062 -0.01754 -0.05871 -0.07635 3.09076 D159 1.10948 -0.00019 -0.02094 -0.07436 -0.09556 1.01392 D160 -3.13225 0.00121 -0.01957 -0.07491 -0.09426 3.05668 D161 1.00415 0.00192 -0.01595 -0.05589 -0.07183 0.93232 D162 -1.05349 0.00111 -0.01935 -0.07153 -0.09104 -1.14452 D163 1.10686 -0.00083 -0.02351 -0.08982 -0.11331 0.99355 D164 -1.03993 -0.00013 -0.01990 -0.07079 -0.09088 -1.13081 D165 -3.09757 -0.00094 -0.02329 -0.08644 -0.11009 3.07553 D166 3.03312 0.00182 0.01808 0.09394 0.11267 -3.13740 D167 -1.10103 0.00154 0.01608 0.08841 0.10374 -0.99729 D168 0.94172 0.00291 0.01797 0.09502 0.11309 1.05481 D169 1.06401 0.00115 0.00405 0.01909 0.02376 1.08777 D170 -3.07690 -0.00021 0.00124 0.00515 0.00583 -3.07108 D171 -1.04670 -0.00022 0.00179 0.00747 0.00921 -1.03748 D172 -3.10279 0.00021 -0.00130 -0.00436 -0.00566 -3.10845 D173 1.05768 0.00096 -0.00157 -0.00419 -0.00574 1.05194 D174 -1.01565 -0.00151 -0.00150 -0.00910 -0.01063 -1.02627 D175 0.22014 -0.00039 -0.00185 -0.00939 -0.01132 0.20882 D176 -1.85805 0.00105 -0.00040 -0.00271 -0.00321 -1.86125 D177 2.30754 -0.00087 -0.00474 -0.02144 -0.02641 2.28113 D178 -2.03804 0.00043 -0.00156 -0.00594 -0.00746 -2.04550 D179 2.16696 0.00187 -0.00012 0.00074 0.00066 2.16761 D180 0.04936 -0.00005 -0.00445 -0.01799 -0.02255 0.02681 D181 2.19353 -0.00083 -0.00243 -0.01337 -0.01575 2.17778 D182 0.11534 0.00061 -0.00098 -0.00669 -0.00763 0.10771 D183 -2.00226 -0.00131 -0.00531 -0.02542 -0.03084 -2.03310 D184 0.85411 -0.00156 -0.00632 -0.00338 -0.00951 0.84460 D185 3.01665 0.00092 -0.00262 0.01412 0.01163 3.02828 D186 -1.24856 -0.00080 -0.00567 0.00114 -0.00434 -1.25289 D187 3.08725 -0.00071 -0.00838 -0.00821 -0.01676 3.07050 D188 -1.03339 0.00177 -0.00469 0.00929 0.00438 -1.02901 D189 0.98459 0.00006 -0.00774 -0.00370 -0.01158 0.97301 D190 -1.13919 -0.00093 -0.00820 -0.00573 -0.01392 -1.15311 D191 1.02335 0.00155 -0.00451 0.01177 0.00722 1.03057 D192 3.04133 -0.00017 -0.00756 -0.00122 -0.00874 3.03259 D193 0.73270 0.00183 0.01244 0.04724 0.05875 0.79145 D194 2.88711 0.00143 0.01261 0.04756 0.05966 2.94678 D195 -1.37774 0.00217 0.01552 0.05914 0.07419 -1.30354 D196 2.83958 -0.00025 0.00876 0.02644 0.03473 2.87432 D197 -1.28919 -0.00065 0.00893 0.02677 0.03565 -1.25354 D198 0.72915 0.00009 0.01184 0.03835 0.05018 0.77933 D199 -1.33795 0.00107 0.01273 0.04370 0.05613 -1.28182 D200 0.81647 0.00067 0.01290 0.04402 0.05704 0.87351 D201 2.83481 0.00142 0.01581 0.05560 0.07157 2.90638 D202 -3.05718 -0.00058 -0.00106 -0.01085 -0.01250 -3.06968 D203 1.06257 0.00074 0.00555 0.01986 0.02605 1.08862 D204 -1.02679 0.00024 0.00169 0.00383 0.00546 -1.02134 D205 -1.10755 -0.00163 -0.00710 -0.03554 -0.04296 -1.15051 D206 3.05521 -0.00004 -0.00384 -0.02216 -0.02567 3.02954 D207 1.03386 -0.00016 -0.00480 -0.02485 -0.02966 1.00421 D208 3.05386 0.00019 -0.00529 -0.01317 -0.01839 3.03547 D209 1.04556 -0.00104 -0.00776 -0.02762 -0.03541 1.01016 D210 0.94188 0.00167 -0.00592 -0.01267 -0.01854 0.92334 D211 -1.06642 0.00044 -0.00839 -0.02712 -0.03555 -1.10197 D212 -1.09720 -0.00061 -0.00626 -0.02020 -0.02644 -1.12364 D213 -3.10550 -0.00183 -0.00873 -0.03465 -0.04345 3.13424 Item Value Threshold Converged? Maximum Force 0.008798 0.002500 NO RMS Force 0.001694 0.001667 NO Maximum Displacement 0.977996 0.010000 NO RMS Displacement 0.233234 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230804 1.944108 0.129344 2 6 0 -0.031873 1.080862 0.280355 3 8 0 2.270399 1.253047 -0.564039 4 6 0 0.968258 3.218309 -0.690054 5 6 0 -1.246460 1.871423 0.810946 6 8 0 0.205659 -0.062190 1.102081 7 6 0 2.883796 0.170337 0.067780 8 6 0 -0.206312 3.994293 -0.085356 9 7 0 2.142706 4.083675 -0.838534 10 8 0 -2.396454 1.058232 1.056891 11 6 0 -1.507230 3.161351 0.006330 12 8 0 4.277939 0.470111 -0.008107 13 6 0 2.560649 -1.177289 -0.640737 14 6 0 -2.640071 -0.176357 0.439742 15 7 0 -2.617393 3.897407 0.619887 16 6 0 5.177575 -0.555857 0.393908 17 6 0 3.789852 -1.732708 -1.374965 18 8 0 1.513357 -1.001484 -1.574267 19 8 0 -3.458940 -0.825781 1.415885 20 6 0 -3.405670 -0.127687 -0.924826 21 6 0 4.995559 -1.853695 -0.437982 22 6 0 5.107786 -0.835189 1.900721 23 7 0 3.413019 -2.989777 -2.040427 24 6 0 -4.106612 -2.032862 1.030209 25 6 0 -4.890662 -0.413342 -0.716727 26 8 0 -3.271467 1.126671 -1.572857 27 8 0 6.122053 -2.150516 -1.269846 28 8 0 5.325599 0.381595 2.599115 29 6 0 -5.108074 -1.800071 -0.132569 30 6 0 -3.153627 -3.199128 0.705295 31 8 0 -5.527139 -0.283499 -1.989215 32 8 0 -6.486250 -1.852687 0.262150 33 7 0 -2.133001 -3.387627 1.736948 34 1 0 1.594700 2.234951 1.133348 35 1 0 -0.241507 0.676704 -0.710737 36 1 0 0.691479 2.897440 -1.703528 37 1 0 -0.991271 2.217468 1.827991 38 1 0 0.289730 0.257798 2.016471 39 1 0 2.569862 0.132447 1.118088 40 1 0 0.070049 4.346574 0.922269 41 1 0 -0.391301 4.889712 -0.688955 42 1 0 2.910451 3.507129 -1.182909 43 1 0 2.433739 4.405190 0.086069 44 1 0 -1.822699 2.890019 -1.004384 45 1 0 2.255585 -1.906077 0.132121 46 1 0 -1.715678 -0.754217 0.324881 47 1 0 -2.835818 4.710605 0.046074 48 1 0 -2.319850 4.259076 1.527499 49 1 0 6.167068 -0.136002 0.182998 50 1 0 4.049492 -1.015503 -2.160739 51 1 0 1.466114 -1.849343 -2.049206 52 1 0 -2.993982 -0.915758 -1.576911 53 1 0 4.825405 -2.707059 0.242752 54 1 0 4.132197 -1.273898 2.165635 55 1 0 5.877610 -1.582883 2.153006 56 1 0 4.175697 -3.279151 -2.651266 57 1 0 3.322223 -3.723392 -1.334463 58 1 0 -4.682968 -2.305200 1.923483 59 1 0 -5.283595 0.332653 -0.012883 60 1 0 -3.783812 1.040596 -2.394314 61 1 0 6.889391 -2.296193 -0.693575 62 1 0 5.308188 0.180678 3.547981 63 1 0 -4.940684 -2.538245 -0.932230 64 1 0 -3.791101 -4.088339 0.541753 65 1 0 -2.637030 -3.015948 -0.245127 66 1 0 -6.478177 -0.401800 -1.832414 67 1 0 -6.679753 -2.760730 0.544588 68 1 0 -1.597413 -4.228409 1.523935 69 1 0 -2.583843 -3.553604 2.636749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1824781 0.0705812 0.0589961 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4033.7175106486 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.86653686 A.U. after 12 cycles Convg = 0.4028D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010851754 RMS 0.001441602 Step number 6 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.32D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00229 0.00234 0.00278 0.00297 0.00396 Eigenvalues --- 0.00444 0.00449 0.00464 0.00564 0.00686 Eigenvalues --- 0.00729 0.00771 0.00833 0.00950 0.01149 Eigenvalues --- 0.01238 0.01271 0.01282 0.01301 0.01301 Eigenvalues --- 0.01306 0.01352 0.01375 0.01416 0.01649 Eigenvalues --- 0.01884 0.02177 0.02985 0.03058 0.03118 Eigenvalues --- 0.03168 0.03339 0.03642 0.03722 0.04045 Eigenvalues --- 0.04087 0.04139 0.04373 0.04414 0.04454 Eigenvalues --- 0.04493 0.04501 0.04536 0.04554 0.04599 Eigenvalues --- 0.04682 0.04709 0.04735 0.04756 0.04804 Eigenvalues --- 0.04832 0.05017 0.05123 0.05181 0.05206 Eigenvalues --- 0.05245 0.05302 0.05419 0.05500 0.05525 Eigenvalues --- 0.05575 0.05614 0.05709 0.05727 0.05823 Eigenvalues --- 0.05895 0.06004 0.06167 0.06295 0.06532 Eigenvalues --- 0.06651 0.06887 0.06971 0.07025 0.07088 Eigenvalues --- 0.07118 0.07230 0.07252 0.07551 0.08389 Eigenvalues --- 0.08970 0.09333 0.09998 0.10111 0.10637 Eigenvalues --- 0.10989 0.11078 0.11162 0.12278 0.12431 Eigenvalues --- 0.12603 0.12930 0.13679 0.14589 0.15610 Eigenvalues --- 0.15972 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16020 0.16080 0.16110 Eigenvalues --- 0.16198 0.16677 0.17410 0.17520 0.17648 Eigenvalues --- 0.17868 0.18009 0.18372 0.18820 0.19228 Eigenvalues --- 0.19582 0.19975 0.20332 0.20725 0.21051 Eigenvalues --- 0.21972 0.22011 0.24098 0.24859 0.25312 Eigenvalues --- 0.25718 0.25815 0.25981 0.26204 0.26247 Eigenvalues --- 0.26402 0.26817 0.26951 0.27093 0.27265 Eigenvalues --- 0.27310 0.27483 0.27607 0.28493 0.30031 Eigenvalues --- 0.33950 0.34166 0.34171 0.34240 0.34255 Eigenvalues --- 0.34278 0.34316 0.34326 0.34355 0.34377 Eigenvalues --- 0.34404 0.34419 0.34429 0.34458 0.34471 Eigenvalues --- 0.34554 0.34611 0.34679 0.34700 0.35074 Eigenvalues --- 0.35165 0.35293 0.35597 0.35635 0.35819 Eigenvalues --- 0.36159 0.36697 0.37154 0.37426 0.37705 Eigenvalues --- 0.38126 0.38972 0.39679 0.41002 0.41071 Eigenvalues --- 0.41263 0.41342 0.42016 0.42288 0.43100 Eigenvalues --- 0.43894 0.43923 0.43956 0.44015 0.44059 Eigenvalues --- 0.44114 0.44125 0.44188 0.46862 0.51191 Eigenvalues --- 0.51392 0.51436 0.51494 0.51593 0.51688 Eigenvalues --- 0.518191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.917 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.26713 -0.26713 Cosine: 0.917 > 0.500 Length: 1.089 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.27333861 RMS(Int)= 0.00840465 Iteration 2 RMS(Cart)= 0.01988618 RMS(Int)= 0.00036283 Iteration 3 RMS(Cart)= 0.00016179 RMS(Int)= 0.00034160 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00034160 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90450 0.00292 -0.00082 0.01383 0.01290 2.91740 R2 2.69848 -0.00005 -0.00135 0.00060 -0.00074 2.69773 R3 2.90547 0.00047 -0.00084 -0.00041 -0.00121 2.90426 R4 2.09157 -0.00007 0.00086 0.00141 0.00227 2.09384 R5 2.91639 0.00098 -0.00189 0.00518 0.00324 2.91963 R6 2.69789 0.00274 0.00001 0.00602 0.00603 2.70392 R7 2.06106 0.00216 0.00061 0.00487 0.00548 2.06654 R8 2.63731 -0.00084 -0.00272 -0.00551 -0.00822 2.62909 R9 2.89531 -0.00216 -0.00081 -0.01270 -0.01347 2.88184 R10 2.77103 -0.00044 -0.00081 -0.00355 -0.00435 2.76668 R11 2.07586 0.00010 0.00026 0.00055 0.00081 2.07667 R12 2.70188 -0.00300 -0.00079 -0.00233 -0.00312 2.69876 R13 2.91491 -0.00121 -0.00050 -0.00198 -0.00252 2.91239 R14 2.08663 0.00165 0.00074 0.00578 0.00652 2.09315 R15 1.83758 -0.00061 -0.00024 -0.00098 -0.00122 1.83636 R16 2.69858 -0.00113 -0.00066 -0.00271 -0.00329 2.69529 R17 2.94125 0.00282 -0.00021 0.01233 0.01234 2.95359 R18 2.07280 -0.00143 -0.00060 -0.00482 -0.00543 2.06737 R19 2.92425 -0.00200 -0.00023 -0.01270 -0.01282 2.91143 R20 2.08366 0.00048 0.00043 0.00189 0.00232 2.08598 R21 2.07037 0.00009 0.00022 0.00101 0.00122 2.07160 R22 1.92755 0.00025 -0.00006 0.00038 0.00032 1.92787 R23 1.92989 0.00030 0.00008 0.00086 0.00094 1.93083 R24 2.64861 -0.00404 -0.00255 -0.00875 -0.01130 2.63731 R25 2.77133 0.00093 -0.00026 0.00104 0.00078 2.77211 R26 2.06550 0.00066 -0.00007 -0.00077 -0.00083 2.06467 R27 2.68818 -0.00079 -0.00076 -0.00129 -0.00196 2.68622 R28 2.90214 -0.00086 -0.00073 -0.00396 -0.00460 2.89755 R29 2.67194 -0.00011 -0.00031 -0.00106 -0.00136 2.67058 R30 2.08856 0.00015 0.00028 0.00071 0.00098 2.08954 R31 2.70248 -0.00071 -0.00013 0.00122 0.00153 2.70401 R32 2.95822 -0.00319 0.00091 -0.00272 -0.00188 2.95634 R33 2.07149 -0.00257 -0.00002 -0.00675 -0.00677 2.06472 R34 1.92554 0.00001 -0.00004 0.00013 0.00009 1.92563 R35 1.93002 -0.00015 -0.00001 -0.00015 -0.00016 1.92986 R36 2.93337 0.00084 0.00030 0.00451 0.00459 2.93796 R37 2.89898 -0.00106 -0.00037 -0.00228 -0.00265 2.89633 R38 2.06997 -0.00016 0.00000 -0.00048 -0.00048 2.06949 R39 2.89462 -0.00108 -0.00131 -0.00759 -0.00915 2.88547 R40 2.78057 -0.00103 -0.00047 -0.00312 -0.00359 2.77698 R41 2.06943 -0.00008 0.00001 -0.00013 -0.00012 2.06932 R42 1.83864 0.00203 0.00014 0.00461 0.00475 1.84339 R43 2.68931 -0.00241 -0.00125 -0.00825 -0.00926 2.68005 R44 2.88461 0.00003 -0.00155 -0.00512 -0.00717 2.87744 R45 2.68006 -0.00059 -0.00114 -0.00496 -0.00610 2.67397 R46 2.08364 0.00098 0.00062 0.00322 0.00384 2.08747 R47 2.70507 -0.00082 -0.00037 -0.00301 -0.00338 2.70169 R48 2.08777 0.00096 0.00059 0.00302 0.00361 2.09137 R49 2.68299 -0.00121 -0.00083 -0.00502 -0.00585 2.67713 R50 2.08249 0.00066 0.00047 0.00209 0.00256 2.08505 R51 2.08327 0.00102 0.00052 0.00300 0.00353 2.08679 R52 1.92580 -0.00049 -0.00008 -0.00082 -0.00090 1.92489 R53 1.93161 -0.00033 -0.00005 -0.00073 -0.00078 1.93083 R54 2.93314 0.00214 0.00045 0.00870 0.00931 2.94245 R55 2.91161 -0.00127 -0.00067 -0.00367 -0.00433 2.90727 R56 2.07379 0.00022 0.00015 0.00095 0.00110 2.07489 R57 2.87308 0.00047 -0.00126 0.00063 -0.00085 2.87223 R58 2.69985 -0.00027 -0.00023 -0.00011 -0.00034 2.69952 R59 2.07552 -0.00032 0.00015 -0.00040 -0.00024 2.07528 R60 1.83673 -0.00027 -0.00008 0.00017 0.00009 1.83681 R61 1.83422 -0.00075 -0.00031 -0.00142 -0.00174 1.83248 R62 1.83315 -0.00088 -0.00032 -0.00142 -0.00174 1.83141 R63 2.71091 -0.00107 -0.00037 -0.00368 -0.00404 2.70687 R64 2.08074 0.00044 0.00026 0.00103 0.00129 2.08203 R65 2.76541 -0.00073 -0.00125 -0.00621 -0.00746 2.75795 R66 2.09053 0.00125 0.00075 0.00405 0.00481 2.09534 R67 2.07330 0.00057 0.00041 0.00169 0.00210 2.07540 R68 1.83513 -0.00077 -0.00024 -0.00125 -0.00149 1.83364 R69 1.83387 -0.00071 -0.00026 -0.00124 -0.00151 1.83236 R70 1.92636 -0.00072 -0.00018 -0.00153 -0.00171 1.92465 R71 1.92756 -0.00033 -0.00013 -0.00091 -0.00104 1.92652 A1 1.95410 0.00360 -0.00033 0.02316 0.02290 1.97700 A2 1.95793 -0.00092 -0.00346 0.00003 -0.00384 1.95409 A3 1.90558 -0.00014 0.00230 0.00437 0.00675 1.91233 A4 1.84066 -0.00323 -0.00054 -0.02091 -0.02124 1.81943 A5 1.90528 -0.00022 0.00005 -0.00479 -0.00508 1.90020 A6 1.89843 0.00081 0.00203 -0.00323 -0.00112 1.89732 A7 1.97428 -0.00214 -0.00725 -0.01324 -0.02093 1.95335 A8 1.94932 -0.00005 0.00371 -0.00745 -0.00360 1.94571 A9 1.85120 0.00068 0.00217 0.01689 0.01922 1.87042 A10 1.92111 0.00187 0.00123 0.00089 0.00213 1.92324 A11 1.92940 -0.00009 0.00441 0.01155 0.01617 1.94558 A12 1.83208 -0.00018 -0.00395 -0.00725 -0.01128 1.82079 A13 2.06644 0.00664 -0.00352 0.02058 0.01705 2.08349 A14 1.91804 0.00037 -0.00160 -0.00365 -0.00561 1.91243 A15 1.98917 -0.00032 0.00058 0.00097 0.00173 1.99090 A16 1.86778 -0.00041 -0.00182 -0.01136 -0.01315 1.85464 A17 1.93380 -0.00015 0.00152 0.00599 0.00765 1.94145 A18 1.89538 0.00014 0.00016 0.00038 0.00045 1.89583 A19 1.85538 0.00037 0.00116 0.00737 0.00844 1.86382 A20 1.98319 0.00703 0.00209 0.02596 0.02743 2.01061 A21 1.96285 0.00199 -0.00260 0.00512 0.00188 1.96473 A22 1.87059 -0.00237 0.00125 -0.00502 -0.00400 1.86658 A23 2.01460 -0.01085 -0.00031 -0.06299 -0.06265 1.95195 A24 1.77796 0.00234 -0.00064 0.02611 0.02548 1.80344 A25 1.83118 0.00203 0.00048 0.01708 0.01794 1.84913 A26 1.86727 0.00222 0.00187 0.01666 0.01853 1.88580 A27 1.81541 -0.00061 0.00444 0.00747 0.01210 1.82750 A28 1.95452 -0.00023 -0.00715 -0.00653 -0.01318 1.94134 A29 1.91188 0.00108 0.00205 0.01626 0.01802 1.92990 A30 1.93934 0.00052 -0.00079 -0.01121 -0.01330 1.92604 A31 1.91511 -0.00039 0.00253 -0.00407 -0.00124 1.91388 A32 1.92470 -0.00036 -0.00052 -0.00121 -0.00156 1.92314 A33 1.97714 0.00244 0.00214 -0.00693 -0.00495 1.97219 A34 1.90746 -0.00094 -0.00105 0.00345 0.00236 1.90983 A35 1.90280 -0.00058 0.00007 -0.00047 -0.00028 1.90252 A36 1.90555 -0.00084 -0.00099 0.00173 0.00077 1.90632 A37 1.90775 -0.00055 0.00077 0.00461 0.00544 1.91319 A38 1.85945 0.00035 -0.00111 -0.00213 -0.00326 1.85619 A39 1.87911 0.00040 -0.00071 -0.00062 -0.00133 1.87778 A40 1.89902 0.00064 0.00026 0.00295 0.00322 1.90223 A41 1.84327 -0.00051 -0.00196 -0.00688 -0.00884 1.83444 A42 2.17129 -0.00045 0.00038 0.01668 0.01706 2.18835 A43 1.91656 -0.00170 -0.00356 -0.01079 -0.01464 1.90192 A44 1.90653 0.00157 -0.00023 0.00240 0.00244 1.90897 A45 1.90028 -0.00101 -0.00080 -0.01540 -0.01607 1.88421 A46 1.97255 -0.00002 0.00070 0.00893 0.00960 1.98214 A47 1.89808 0.00198 0.00490 0.02010 0.02503 1.92311 A48 1.86814 -0.00083 -0.00092 -0.00596 -0.00721 1.86093 A49 2.03868 -0.00150 -0.00411 -0.01789 -0.02282 2.01586 A50 1.94399 -0.00051 -0.00270 -0.01676 -0.02077 1.92323 A51 1.92482 0.00007 -0.00320 0.00467 0.00209 1.92691 A52 1.88591 0.00016 0.00112 -0.00080 0.00047 1.88638 A53 1.89881 0.00066 0.00175 0.00757 0.00975 1.90856 A54 1.89311 -0.00018 0.00103 0.00090 0.00206 1.89518 A55 1.91690 -0.00022 0.00218 0.00446 0.00637 1.92326 A56 1.77112 0.00108 -0.00271 -0.01788 -0.02112 1.75000 A57 2.02801 -0.00669 -0.00226 -0.02972 -0.03214 1.99587 A58 1.94326 0.00236 0.00201 0.00763 0.00982 1.95307 A59 1.90612 0.00255 -0.00316 -0.00273 -0.00745 1.89867 A60 1.89125 -0.00020 0.00413 0.02961 0.03407 1.92532 A61 1.91503 0.00126 0.00207 0.01479 0.01697 1.93200 A62 1.90416 0.00034 0.00048 0.00201 0.00248 1.90664 A63 1.90603 0.00103 0.00112 0.00780 0.00892 1.91495 A64 1.85488 -0.00067 -0.00098 -0.00609 -0.00708 1.84780 A65 1.95779 0.00114 -0.00026 -0.00048 -0.00193 1.95586 A66 1.96074 0.00094 0.00115 0.00970 0.01153 1.97228 A67 1.81360 -0.00085 -0.00002 -0.00315 -0.00317 1.81043 A68 1.94854 -0.00210 -0.00297 -0.01462 -0.01741 1.93112 A69 1.89991 -0.00021 0.00069 -0.00146 -0.00019 1.89971 A70 1.87550 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-0.91927 D140 -2.96951 -0.00035 -0.01543 -0.08061 -0.09579 -3.06530 D141 1.27837 -0.00084 -0.01804 -0.10003 -0.11797 1.16040 D142 -2.97772 0.00044 -0.01495 -0.07838 -0.09301 -3.07073 D143 1.15490 0.00059 -0.01445 -0.07410 -0.08849 1.06642 D144 -0.88040 0.00010 -0.01706 -0.09352 -0.11067 -0.99106 D145 1.22917 -0.00016 -0.01699 -0.09292 -0.10978 1.11939 D146 -0.92139 -0.00001 -0.01649 -0.08865 -0.10526 -1.02664 D147 -2.95669 -0.00050 -0.01910 -0.10807 -0.12743 -3.08412 D148 2.97970 -0.00026 -0.01197 -0.06131 -0.07281 2.90689 D149 -1.29357 -0.00011 -0.01205 -0.05846 -0.07003 -1.36360 D150 -1.11864 -0.00061 -0.01346 -0.07259 -0.08658 -1.20522 D151 0.89127 -0.00046 -0.01354 -0.06974 -0.08379 0.80748 D152 0.96256 -0.00013 -0.01230 -0.06220 -0.07447 0.88809 D153 2.97247 0.00002 -0.01239 -0.05935 -0.07168 2.90079 D154 -1.09161 -0.00051 -0.00257 0.00920 0.00699 -1.08462 D155 1.12618 0.00070 -0.00389 0.00959 0.00588 1.13206 D156 -3.11150 0.00037 -0.00197 0.01385 0.01206 -3.09944 D157 -1.06807 0.00016 -0.01854 -0.07202 -0.09025 -1.15832 D158 3.09076 -0.00012 -0.01433 -0.05187 -0.06626 3.02450 D159 1.01392 -0.00066 -0.01794 -0.07207 -0.09023 0.92369 D160 3.05668 0.00281 -0.01769 -0.06007 -0.07733 2.97935 D161 0.93232 0.00253 -0.01348 -0.03992 -0.05334 0.87898 D162 -1.14452 0.00199 -0.01709 -0.06012 -0.07730 -1.22182 D163 0.99355 -0.00001 -0.02127 -0.08938 -0.11045 0.88309 D164 -1.13081 -0.00029 -0.01706 -0.06923 -0.08646 -1.21727 D165 3.07553 -0.00083 -0.02066 -0.08943 -0.11043 2.96510 D166 -3.13740 0.00095 0.02115 0.14880 0.17064 -2.96676 D167 -0.99729 0.00089 0.01947 0.14425 0.16271 -0.83458 D168 1.05481 0.00316 0.02123 0.16312 0.18466 1.23947 D169 1.08777 0.00038 0.00446 0.02813 0.03337 1.12115 D170 -3.07108 0.00001 0.00109 0.00606 0.00640 -3.06468 D171 -1.03748 0.00005 0.00173 0.01144 0.01316 -1.02433 D172 -3.10845 0.00014 -0.00106 -0.00596 -0.00701 -3.11545 D173 1.05194 0.00046 -0.00108 -0.00613 -0.00717 1.04477 D174 -1.02627 -0.00082 -0.00199 -0.01286 -0.01490 -1.04118 D175 0.20882 -0.00015 -0.00213 -0.01543 -0.01773 0.19109 D176 -1.86125 0.00019 -0.00060 -0.01164 -0.01238 -1.87364 D177 2.28113 -0.00039 -0.00496 -0.03056 -0.03580 2.24533 D178 -2.04550 0.00047 -0.00140 -0.00873 -0.01013 -2.05563 D179 2.16761 0.00081 0.00012 -0.00493 -0.00479 2.16283 D180 0.02681 0.00023 -0.00423 -0.02385 -0.02820 -0.00140 D181 2.17778 -0.00038 -0.00296 -0.02064 -0.02359 2.15420 D182 0.10771 -0.00005 -0.00143 -0.01685 -0.01824 0.08946 D183 -2.03310 -0.00062 -0.00579 -0.03577 -0.04166 -2.07476 D184 0.84460 -0.00048 -0.00179 0.00301 0.00137 0.84596 D185 3.02828 0.00030 0.00218 0.02320 0.02547 3.05375 D186 -1.25289 -0.00020 -0.00081 0.01151 0.01083 -1.24206 D187 3.07050 -0.00025 -0.00315 -0.00096 -0.00424 3.06626 D188 -1.02901 0.00053 0.00082 0.01923 0.01987 -1.00914 D189 0.97301 0.00003 -0.00217 0.00754 0.00522 0.97823 D190 -1.15311 -0.00005 -0.00261 0.00502 0.00246 -1.15065 D191 1.03057 0.00073 0.00136 0.02521 0.02657 1.05714 D192 3.03259 0.00023 -0.00164 0.01352 0.01192 3.04451 D193 0.79145 0.00122 0.01103 0.04312 0.05327 0.84472 D194 2.94678 0.00047 0.01120 0.04366 0.05431 3.00109 D195 -1.30354 0.00085 0.01393 0.05586 0.06928 -1.23426 D196 2.87432 0.00040 0.00652 0.02088 0.02704 2.90136 D197 -1.25354 -0.00035 0.00669 0.02142 0.02809 -1.22545 D198 0.77933 0.00003 0.00942 0.03361 0.04305 0.82238 D199 -1.28182 0.00093 0.01054 0.04130 0.05161 -1.23021 D200 0.87351 0.00018 0.01071 0.04184 0.05265 0.92616 D201 2.90638 0.00056 0.01343 0.05403 0.06762 2.97400 D202 -3.06968 -0.00113 -0.00235 -0.01889 -0.02177 -3.09145 D203 1.08862 0.00062 0.00489 0.01998 0.02544 1.11407 D204 -1.02134 0.00034 0.00102 0.00153 0.00251 -1.01882 D205 -1.15051 -0.00078 -0.00806 -0.05043 -0.05884 -1.20935 D206 3.02954 -0.00047 -0.00482 -0.04429 -0.04875 2.98079 D207 1.00421 -0.00020 -0.00557 -0.04174 -0.04731 0.95690 D208 3.03547 0.00022 -0.00345 -0.00269 -0.00607 3.02940 D209 1.01016 -0.00044 -0.00665 -0.02182 -0.02856 0.98160 D210 0.92334 0.00091 -0.00348 -0.00460 -0.00795 0.91539 D211 -1.10197 0.00024 -0.00667 -0.02373 -0.03044 -1.13241 D212 -1.12364 -0.00026 -0.00496 -0.01454 -0.01946 -1.14310 D213 3.13424 -0.00093 -0.00816 -0.03367 -0.04194 3.09229 Item Value Threshold Converged? Maximum Force 0.010852 0.002500 NO RMS Force 0.001442 0.001667 YES Maximum Displacement 1.363218 0.010000 NO RMS Displacement 0.277568 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206421 1.735408 0.124783 2 6 0 -0.079089 0.889013 0.245069 3 8 0 2.253623 1.073022 -0.584153 4 6 0 0.970507 3.028998 -0.670788 5 6 0 -1.263348 1.714051 0.796323 6 8 0 0.132155 -0.272698 1.053245 7 6 0 2.996183 0.087837 0.058967 8 6 0 -0.176171 3.813533 -0.042085 9 7 0 2.164050 3.863400 -0.821493 10 8 0 -2.476809 0.984995 0.984801 11 6 0 -1.494343 3.017520 0.007140 12 8 0 4.345889 0.542050 -0.020238 13 6 0 2.844441 -1.293193 -0.657005 14 6 0 -2.759536 -0.268305 0.439811 15 7 0 -2.606225 3.760781 0.609794 16 6 0 5.326517 -0.365708 0.464494 17 6 0 4.166112 -1.691276 -1.324668 18 8 0 1.825719 -1.232061 -1.634568 19 8 0 -3.707581 -0.753911 1.395253 20 6 0 -3.441534 -0.220962 -0.967341 21 6 0 5.295255 -1.720676 -0.297208 22 6 0 5.235575 -0.594013 1.977337 23 7 0 3.951661 -2.943848 -2.062604 24 6 0 -4.504481 -1.865109 1.019034 25 6 0 -4.954884 -0.206364 -0.799722 26 8 0 -2.996624 0.901168 -1.705656 27 8 0 6.497478 -1.996754 -1.019987 28 8 0 5.278648 0.662682 2.629901 29 6 0 -5.402361 -1.533415 -0.209084 30 6 0 -3.711965 -3.163813 0.790665 31 8 0 -5.518939 -0.003961 -2.096470 32 8 0 -6.793134 -1.378868 0.096974 33 7 0 -2.789002 -3.438541 1.887316 34 1 0 1.571288 2.001923 1.136483 35 1 0 -0.297444 0.490546 -0.749633 36 1 0 0.670651 2.718424 -1.681366 37 1 0 -0.989884 2.024736 1.823734 38 1 0 0.088375 -0.002770 1.985735 39 1 0 2.697006 0.004162 1.107937 40 1 0 0.104073 4.116234 0.981793 41 1 0 -0.326864 4.740468 -0.607620 42 1 0 2.916246 3.266234 -1.165541 43 1 0 2.471655 4.173600 0.102156 44 1 0 -1.809957 2.747959 -1.003526 45 1 0 2.594024 -2.050889 0.108400 46 1 0 -1.877267 -0.912492 0.419810 47 1 0 -2.819307 4.572957 0.032453 48 1 0 -2.321252 4.130749 1.518001 49 1 0 6.275159 0.138181 0.251239 50 1 0 4.407986 -0.914749 -2.057884 51 1 0 2.006599 -2.006348 -2.199657 52 1 0 -3.175079 -1.148816 -1.504302 53 1 0 5.092214 -2.542214 0.415990 54 1 0 4.313589 -1.148476 2.222127 55 1 0 6.080869 -1.241575 2.269885 56 1 0 4.741600 -3.102500 -2.685814 57 1 0 3.951642 -3.728398 -1.408040 58 1 0 -5.161153 -2.005539 1.887732 59 1 0 -5.226752 0.608220 -0.115210 60 1 0 -3.581687 0.940162 -2.480876 61 1 0 7.223139 -2.090975 -0.383691 62 1 0 5.244582 0.505682 3.585633 63 1 0 -5.276271 -2.304709 -0.985675 64 1 0 -4.468997 -3.950673 0.597783 65 1 0 -3.120760 -3.084345 -0.131466 66 1 0 -6.480050 0.050197 -1.974585 67 1 0 -7.150340 -2.247205 0.339056 68 1 0 -2.359796 -4.353168 1.758712 69 1 0 -3.294417 -3.473608 2.771990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1944978 0.0649513 0.0563228 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4007.7208946584 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.87137240 A.U. after 12 cycles Convg = 0.4051D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005457301 RMS 0.000993195 Step number 7 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.73D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00234 0.00274 0.00311 0.00390 Eigenvalues --- 0.00455 0.00475 0.00485 0.00581 0.00694 Eigenvalues --- 0.00731 0.00770 0.00830 0.00892 0.01116 Eigenvalues --- 0.01242 0.01285 0.01294 0.01301 0.01305 Eigenvalues --- 0.01346 0.01374 0.01403 0.01416 0.01662 Eigenvalues --- 0.01924 0.02173 0.03018 0.03055 0.03186 Eigenvalues --- 0.03339 0.03365 0.03722 0.03778 0.04114 Eigenvalues --- 0.04140 0.04210 0.04344 0.04424 0.04449 Eigenvalues --- 0.04475 0.04475 0.04537 0.04609 0.04655 Eigenvalues --- 0.04710 0.04718 0.04742 0.04773 0.04839 Eigenvalues --- 0.04909 0.05051 0.05116 0.05163 0.05253 Eigenvalues --- 0.05297 0.05329 0.05446 0.05506 0.05573 Eigenvalues --- 0.05604 0.05737 0.05758 0.05820 0.05927 Eigenvalues --- 0.05985 0.06096 0.06259 0.06421 0.06516 Eigenvalues --- 0.06658 0.06719 0.06844 0.06904 0.06990 Eigenvalues --- 0.07132 0.07159 0.07365 0.07609 0.08350 Eigenvalues --- 0.08894 0.09273 0.09963 0.09996 0.10302 Eigenvalues --- 0.10649 0.11036 0.11472 0.12006 0.12307 Eigenvalues --- 0.12518 0.13000 0.13676 0.14499 0.15644 Eigenvalues --- 0.15862 0.15925 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16012 0.16043 0.16076 Eigenvalues --- 0.16123 0.17026 0.17261 0.17496 0.17549 Eigenvalues --- 0.17725 0.17931 0.18424 0.19059 0.19226 Eigenvalues --- 0.19539 0.19940 0.20260 0.20745 0.20999 Eigenvalues --- 0.21911 0.22108 0.24023 0.24812 0.25393 Eigenvalues --- 0.25763 0.25828 0.26085 0.26183 0.26285 Eigenvalues --- 0.26616 0.26790 0.26938 0.27031 0.27281 Eigenvalues --- 0.27333 0.27526 0.27605 0.29431 0.30851 Eigenvalues --- 0.34002 0.34164 0.34169 0.34235 0.34261 Eigenvalues --- 0.34279 0.34314 0.34333 0.34343 0.34377 Eigenvalues --- 0.34407 0.34423 0.34429 0.34456 0.34530 Eigenvalues --- 0.34555 0.34626 0.34698 0.34782 0.35089 Eigenvalues --- 0.35161 0.35322 0.35615 0.35668 0.35809 Eigenvalues --- 0.36146 0.36716 0.37159 0.37449 0.37621 Eigenvalues --- 0.38387 0.39330 0.40031 0.40998 0.41078 Eigenvalues --- 0.41133 0.41347 0.42016 0.42357 0.43111 Eigenvalues --- 0.43893 0.43928 0.43955 0.44015 0.44057 Eigenvalues --- 0.44117 0.44126 0.44201 0.46116 0.51192 Eigenvalues --- 0.51387 0.51425 0.51493 0.51598 0.51694 Eigenvalues --- 0.518471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.403 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.00347 0.00760 -0.01108 Cosine: 0.997 > 0.840 Length: 1.001 GDIIS step was calculated using 3 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.13655581 RMS(Int)= 0.00425610 Iteration 2 RMS(Cart)= 0.00901252 RMS(Int)= 0.00021885 Iteration 3 RMS(Cart)= 0.00004331 RMS(Int)= 0.00021721 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021721 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91740 -0.00394 -0.00000 -0.00814 -0.00821 2.90919 R2 2.69773 -0.00311 -0.00008 -0.00875 -0.00883 2.68890 R3 2.90426 0.00345 -0.00005 0.00947 0.00937 2.91363 R4 2.09384 -0.00163 0.00006 -0.00422 -0.00416 2.08968 R5 2.91963 -0.00097 -0.00010 -0.00371 -0.00380 2.91583 R6 2.70392 0.00240 0.00002 0.00934 0.00937 2.71329 R7 2.06654 0.00042 0.00005 0.00295 0.00300 2.06954 R8 2.62909 -0.00197 -0.00019 -0.00787 -0.00806 2.62103 R9 2.88184 0.00112 -0.00009 0.00064 0.00053 2.88236 R10 2.76668 -0.00017 -0.00006 -0.00150 -0.00156 2.76512 R11 2.07667 0.00006 0.00002 0.00027 0.00029 2.07696 R12 2.69876 -0.00201 -0.00006 -0.00604 -0.00609 2.69267 R13 2.91239 0.00215 -0.00004 0.00858 0.00859 2.92097 R14 2.09315 -0.00029 0.00007 0.00168 0.00175 2.09490 R15 1.83636 -0.00040 -0.00002 -0.00168 -0.00170 1.83466 R16 2.69529 0.00119 -0.00005 0.00228 0.00223 2.69751 R17 2.95359 0.00276 0.00003 0.01189 0.01189 2.96548 R18 2.06737 0.00154 -0.00005 0.00176 0.00171 2.06908 R19 2.91143 0.00063 -0.00006 -0.00305 -0.00304 2.90839 R20 2.08598 -0.00020 0.00003 0.00066 0.00069 2.08667 R21 2.07160 0.00014 0.00002 0.00080 0.00081 2.07241 R22 1.92787 0.00015 -0.00000 0.00051 0.00051 1.92838 R23 1.93083 0.00012 0.00001 0.00059 0.00060 1.93143 R24 2.63731 0.00244 -0.00019 0.00210 0.00191 2.63922 R25 2.77211 0.00054 -0.00001 0.00196 0.00195 2.77407 R26 2.06467 0.00026 -0.00001 -0.00063 -0.00063 2.06404 R27 2.68622 0.00106 -0.00005 0.00223 0.00222 2.68843 R28 2.89755 0.00205 -0.00006 0.00392 0.00385 2.90140 R29 2.67058 -0.00185 -0.00002 -0.00396 -0.00398 2.66660 R30 2.08954 0.00052 0.00002 0.00202 0.00204 2.09159 R31 2.70401 0.00049 -0.00000 0.00120 0.00099 2.70499 R32 2.95634 -0.00112 0.00005 -0.00613 -0.00651 2.94984 R33 2.06472 0.00007 -0.00002 -0.00208 -0.00211 2.06261 R34 1.92563 0.00006 -0.00000 0.00013 0.00013 1.92576 R35 1.92986 -0.00001 -0.00000 -0.00010 -0.00010 1.92976 R36 2.93796 0.00187 0.00003 0.00948 0.00955 2.94751 R37 2.89633 0.00013 -0.00003 -0.00143 -0.00146 2.89487 R38 2.06949 -0.00022 -0.00000 -0.00078 -0.00078 2.06871 R39 2.88547 0.00145 -0.00011 0.00133 0.00120 2.88667 R40 2.77698 -0.00052 -0.00004 -0.00275 -0.00279 2.77419 R41 2.06932 -0.00022 0.00000 -0.00071 -0.00071 2.06861 R42 1.84339 0.00203 0.00002 0.00589 0.00592 1.84931 R43 2.68005 0.00059 -0.00011 -0.00197 -0.00178 2.67827 R44 2.87744 0.00129 -0.00012 -0.00044 -0.00052 2.87692 R45 2.67397 -0.00118 -0.00009 -0.00465 -0.00474 2.66923 R46 2.08747 0.00013 0.00005 0.00170 0.00175 2.08922 R47 2.70169 -0.00154 -0.00003 -0.00472 -0.00475 2.69694 R48 2.09137 -0.00026 0.00005 0.00084 0.00089 2.09226 R49 2.67713 -0.00090 -0.00007 -0.00416 -0.00423 2.67291 R50 2.08505 -0.00023 0.00004 0.00044 0.00048 2.08553 R51 2.08679 0.00021 0.00004 0.00214 0.00218 2.08897 R52 1.92489 -0.00029 -0.00001 -0.00108 -0.00109 1.92380 R53 1.93083 -0.00026 -0.00001 -0.00092 -0.00093 1.92990 R54 2.94245 0.00079 0.00006 0.00763 0.00800 2.95045 R55 2.90727 0.00041 -0.00005 -0.00097 -0.00103 2.90624 R56 2.07489 -0.00009 0.00001 0.00028 0.00029 2.07518 R57 2.87223 0.00294 -0.00008 0.00965 0.00956 2.88180 R58 2.69952 -0.00045 -0.00001 -0.00093 -0.00094 2.69857 R59 2.07528 -0.00058 0.00001 -0.00185 -0.00184 2.07343 R60 1.83681 0.00080 -0.00000 0.00151 0.00151 1.83832 R61 1.83248 0.00006 -0.00002 -0.00066 -0.00068 1.83180 R62 1.83141 0.00002 -0.00003 -0.00074 -0.00077 1.83064 R63 2.70687 -0.00126 -0.00004 -0.00436 -0.00440 2.70247 R64 2.08203 -0.00015 0.00002 0.00022 0.00024 2.08228 R65 2.75795 -0.00057 -0.00010 -0.00380 -0.00390 2.75405 R66 2.09534 0.00025 0.00006 0.00271 0.00278 2.09811 R67 2.07540 -0.00027 0.00003 -0.00003 -0.00000 2.07540 R68 1.83364 -0.00007 -0.00002 -0.00077 -0.00079 1.83285 R69 1.83236 -0.00005 -0.00002 -0.00083 -0.00085 1.83151 R70 1.92465 -0.00039 -0.00002 -0.00162 -0.00164 1.92301 R71 1.92652 -0.00026 -0.00001 -0.00105 -0.00106 1.92546 A1 1.97700 -0.00546 0.00006 -0.03324 -0.03347 1.94353 A2 1.95409 0.00099 -0.00022 0.01875 0.01857 1.97266 A3 1.91233 -0.00043 0.00016 -0.01417 -0.01431 1.89802 A4 1.81943 0.00395 -0.00011 0.02400 0.02418 1.84361 A5 1.90020 0.00111 -0.00001 0.00031 -0.00038 1.89982 A6 1.89732 0.00017 0.00012 0.00696 0.00719 1.90451 A7 1.95335 -0.00035 -0.00050 -0.00706 -0.00761 1.94574 A8 1.94571 -0.00281 0.00021 -0.02382 -0.02344 1.92228 A9 1.87042 0.00047 0.00019 0.00964 0.00984 1.88026 A10 1.92324 0.00288 0.00008 0.02536 0.02538 1.94862 A11 1.94558 -0.00108 0.00032 -0.00976 -0.00944 1.93613 A12 1.82079 0.00085 -0.00027 0.00556 0.00530 1.82610 A13 2.08349 -0.00513 -0.00015 -0.01343 -0.01358 2.06991 A14 1.91243 0.00024 -0.00011 0.00029 0.00009 1.91252 A15 1.99090 -0.00002 0.00004 -0.00160 -0.00152 1.98938 A16 1.85464 0.00002 -0.00015 -0.00226 -0.00240 1.85224 A17 1.94145 0.00020 0.00012 0.00045 0.00063 1.94208 A18 1.89583 -0.00057 0.00001 0.00038 0.00037 1.89620 A19 1.86382 0.00007 0.00010 0.00275 0.00283 1.86666 A20 2.01061 0.00030 0.00022 0.00620 0.00616 2.01677 A21 1.96473 0.00135 -0.00015 0.00687 0.00658 1.97131 A22 1.86658 -0.00092 0.00006 -0.00833 -0.00840 1.85818 A23 1.95195 -0.00161 -0.00024 -0.03721 -0.03733 1.91461 A24 1.80344 0.00128 0.00005 0.02174 0.02198 1.82542 A25 1.84913 -0.00045 0.00009 0.01494 0.01517 1.86430 A26 1.88580 -0.00083 0.00017 0.00288 0.00306 1.88886 A27 1.82750 -0.00084 0.00030 0.00335 0.00368 1.83119 A28 1.94134 0.00196 -0.00047 0.00805 0.00764 1.94898 A29 1.92990 -0.00109 0.00018 -0.00388 -0.00372 1.92618 A30 1.92604 0.00046 -0.00009 0.00282 0.00246 1.92850 A31 1.91388 -0.00033 0.00014 -0.00293 -0.00271 1.91117 A32 1.92314 -0.00020 -0.00004 -0.00696 -0.00694 1.91619 A33 1.97219 -0.00133 0.00011 0.00090 0.00097 1.97317 A34 1.90983 0.00049 -0.00005 0.00080 0.00076 1.91058 A35 1.90252 0.00042 0.00000 -0.00139 -0.00139 1.90113 A36 1.90632 -0.00019 -0.00006 -0.00377 -0.00382 1.90250 A37 1.91319 0.00088 0.00006 0.00577 0.00585 1.91904 A38 1.85619 -0.00020 -0.00008 -0.00251 -0.00258 1.85361 A39 1.87778 0.00003 -0.00005 0.00080 0.00075 1.87854 A40 1.90223 -0.00028 0.00003 0.00098 0.00101 1.90325 A41 1.83444 0.00021 -0.00015 -0.00128 -0.00143 1.83301 A42 2.18835 -0.00263 0.00008 0.00110 0.00118 2.18953 A43 1.90192 0.00000 -0.00026 0.01074 0.01042 1.91234 A44 1.90897 0.00100 -0.00001 0.00605 0.00593 1.91490 A45 1.88421 -0.00069 -0.00010 -0.01977 -0.01984 1.86437 A46 1.98214 -0.00066 0.00007 0.00528 0.00523 1.98737 A47 1.92311 0.00013 0.00038 -0.00070 -0.00026 1.92285 A48 1.86093 0.00021 -0.00008 -0.00334 -0.00342 1.85751 A49 2.01586 0.00045 -0.00032 0.00188 0.00144 2.01730 A50 1.92323 -0.00035 -0.00023 -0.00548 -0.00611 1.91712 A51 1.92691 0.00155 -0.00018 0.01391 0.01382 1.94072 A52 1.88638 -0.00058 0.00007 -0.01247 -0.01239 1.87399 A53 1.90856 -0.00040 0.00014 0.01319 0.01338 1.92194 A54 1.89518 0.00049 0.00007 -0.00348 -0.00343 1.89174 A55 1.92326 -0.00072 0.00015 -0.00632 -0.00615 1.91712 A56 1.75000 0.00217 -0.00023 0.00330 0.00392 1.75392 A57 1.99587 -0.00250 -0.00024 -0.01440 -0.01433 1.98153 A58 1.95307 0.00019 0.00015 -0.00656 -0.00672 1.94636 A59 1.89867 0.00146 -0.00021 0.01351 0.01144 1.91011 A60 1.92532 -0.00154 0.00036 0.00428 0.00506 1.93037 A61 1.93200 0.00037 0.00018 0.00147 0.00194 1.93393 A62 1.90664 -0.00079 0.00004 -0.00431 -0.00428 1.90237 A63 1.91495 -0.00012 0.00010 0.00269 0.00279 1.91774 A64 1.84780 0.00030 -0.00008 -0.00319 -0.00328 1.84453 A65 1.95586 -0.00018 -0.00002 0.00354 0.00341 1.95927 A66 1.97228 0.00013 0.00011 0.01165 0.01180 1.98407 A67 1.81043 0.00018 -0.00001 -0.00613 -0.00616 1.80428 A68 1.93112 0.00033 -0.00024 -0.00215 -0.00245 1.92867 A69 1.89971 -0.00032 0.00004 -0.01095 -0.01086 1.88886 A70 1.88825 -0.00018 0.00015 0.00286 0.00297 1.89122 A71 1.92774 0.00007 -0.00018 -0.01001 -0.01035 1.91739 A72 1.89037 0.00065 -0.00009 -0.00114 -0.00110 1.88927 A73 1.87323 -0.00041 0.00003 0.00083 0.00088 1.87411 A74 2.01463 -0.00045 0.00023 0.00841 0.00870 2.02333 A75 1.87640 0.00031 -0.00006 0.00235 0.00229 1.87869 A76 1.87595 -0.00020 0.00006 -0.00056 -0.00056 1.87539 A77 1.80566 0.00026 -0.00024 -0.00466 -0.00491 1.80075 A78 2.04999 0.00005 0.00001 0.01020 0.00844 2.05842 A79 1.91192 -0.00063 -0.00025 -0.00677 -0.00836 1.90356 A80 1.93505 -0.00042 -0.00019 -0.01001 -0.00938 1.92567 A81 1.88247 0.00039 -0.00001 -0.00142 -0.00144 1.88103 A82 1.94157 0.00112 0.00046 0.02576 0.02657 1.96813 A83 1.87685 0.00048 -0.00012 0.00051 0.00077 1.87762 A84 1.91413 -0.00094 0.00012 -0.00860 -0.00885 1.90528 A85 1.90473 0.00069 -0.00029 -0.00323 -0.00368 1.90105 A86 1.98131 -0.00076 0.00009 -0.00277 -0.00260 1.97870 A87 1.91231 -0.00015 0.00002 -0.00158 -0.00157 1.91074 A88 1.86019 0.00067 0.00002 0.00966 0.00976 1.86995 A89 1.88837 -0.00011 -0.00005 -0.00286 -0.00290 1.88546 A90 1.91423 -0.00029 0.00021 0.00094 0.00112 1.91535 A91 1.89730 0.00100 -0.00000 0.00353 0.00353 1.90082 A92 1.92136 0.00006 -0.00006 -0.00080 -0.00088 1.92047 A93 1.87908 -0.00028 -0.00015 -0.00823 -0.00839 1.87069 A94 1.94871 -0.00047 0.00013 0.00388 0.00400 1.95271 A95 1.95507 -0.00045 0.00017 0.00382 0.00400 1.95906 A96 1.86103 0.00014 -0.00009 -0.00281 -0.00293 1.85810 A97 1.90374 0.00024 0.00006 0.00510 0.00512 1.90886 A98 1.91006 0.00068 0.00009 0.01012 0.01018 1.92024 A99 1.84665 -0.00012 -0.00006 0.00049 0.00036 1.84702 A100 1.94587 -0.00095 -0.00006 0.00487 0.00453 1.95040 A101 1.99471 -0.00018 -0.00000 -0.00313 -0.00303 1.99168 A102 1.79916 0.00055 -0.00003 -0.00452 -0.00450 1.79466 A103 1.93885 0.00139 -0.00002 0.01116 0.01100 1.94984 A104 1.88220 -0.00023 -0.00001 -0.00910 -0.00883 1.87337 A105 1.89395 -0.00068 0.00013 -0.00138 -0.00131 1.89265 A106 1.90394 -0.00080 -0.00045 -0.01635 -0.01736 1.88657 A107 1.86906 0.00046 -0.00003 0.00037 0.00052 1.86958 A108 1.89840 0.00036 0.00016 0.00905 0.00936 1.90776 A109 1.93929 0.00081 -0.00003 0.00529 0.00569 1.94498 A110 1.90978 -0.00011 0.00016 0.00269 0.00273 1.91251 A111 1.94224 -0.00072 0.00019 -0.00139 -0.00133 1.94091 A112 1.83247 0.00056 -0.00003 0.00370 0.00367 1.83614 A113 1.89263 -0.00013 0.00010 0.00335 0.00345 1.89608 A114 1.88545 -0.00023 0.00011 0.00292 0.00303 1.88847 A115 1.89940 0.00091 -0.00023 0.01116 0.01017 1.90958 A116 1.99801 -0.00094 0.00014 -0.00465 -0.00434 1.99368 A117 1.91859 0.00008 -0.00005 -0.00292 -0.00279 1.91580 A118 1.84905 0.00063 -0.00003 0.00400 0.00428 1.85333 A119 1.87928 -0.00053 -0.00004 -0.00915 -0.00900 1.87028 A120 1.91479 -0.00011 0.00021 0.00152 0.00159 1.91638 A121 1.95319 -0.00049 -0.00005 -0.00680 -0.00685 1.94634 A122 1.84748 0.00117 -0.00018 0.00292 0.00276 1.85024 A123 1.91862 -0.00005 -0.00008 -0.00210 -0.00219 1.91644 A124 2.01407 -0.00108 0.00038 0.00351 0.00389 2.01796 A125 1.87979 0.00050 0.00000 0.00286 0.00284 1.88264 A126 1.84712 -0.00003 -0.00008 -0.00035 -0.00043 1.84669 A127 1.85979 -0.00015 0.00004 0.00070 0.00074 1.86052 A128 1.89062 0.00006 0.00010 0.00440 0.00451 1.89513 A129 1.91843 0.00017 0.00019 0.00876 0.00891 1.92734 A130 1.92305 -0.00003 0.00015 0.00555 0.00566 1.92871 A131 1.86253 0.00002 0.00007 0.00314 0.00312 1.86564 D1 -2.97020 -0.00135 -0.00103 -0.01029 -0.01100 -2.98120 D2 1.14996 -0.00276 -0.00091 -0.02040 -0.02112 1.12884 D3 -0.83218 -0.00260 -0.00080 -0.02034 -0.02090 -0.85308 D4 -0.91884 0.00070 -0.00127 0.01097 0.00970 -0.90915 D5 -3.08187 -0.00071 -0.00116 0.00086 -0.00042 -3.08229 D6 1.21918 -0.00055 -0.00105 0.00093 -0.00020 1.21898 D7 1.18758 0.00127 -0.00116 0.02235 0.02104 1.20862 D8 -0.97545 -0.00014 -0.00104 0.01225 0.01093 -0.96452 D9 -2.95759 0.00002 -0.00093 0.01231 0.01114 -2.94645 D10 -1.35215 0.00224 -0.00082 0.00188 0.00082 -1.35134 D11 2.80255 0.00149 -0.00052 -0.01824 -0.01849 2.78406 D12 0.78003 -0.00119 -0.00059 -0.03845 -0.03907 0.74096 D13 0.95957 0.00034 0.00053 -0.01047 -0.01008 0.94949 D14 -3.13423 0.00079 0.00063 -0.01083 -0.01032 3.13864 D15 -1.08560 0.00088 0.00067 -0.00982 -0.00925 -1.09485 D16 3.10310 -0.00320 0.00041 -0.02490 -0.02445 3.07864 D17 -0.99070 -0.00275 0.00050 -0.02527 -0.02469 -1.01539 D18 1.05792 -0.00266 0.00054 -0.02425 -0.02362 1.03430 D19 -1.15554 0.00013 0.00039 -0.00941 -0.00906 -1.16461 D20 1.03384 0.00058 0.00049 -0.00978 -0.00930 1.02454 D21 3.08247 0.00067 0.00053 -0.00877 -0.00823 3.07424 D22 -3.10136 -0.00126 0.00115 -0.05720 -0.05609 3.12573 D23 0.91547 -0.00050 0.00143 -0.01574 -0.01429 0.90119 D24 -1.10837 -0.00012 0.00136 -0.03246 -0.03108 -1.13946 D25 -0.92579 -0.00302 0.00111 -0.07442 -0.07338 -0.99917 D26 3.09105 -0.00227 0.00139 -0.03296 -0.03158 3.05947 D27 1.06720 -0.00189 0.00132 -0.04967 -0.04838 1.01882 D28 1.08723 -0.00087 0.00101 -0.05792 -0.05699 1.03024 D29 -1.17912 -0.00011 0.00129 -0.01646 -0.01518 -1.19430 D30 3.08022 0.00027 0.00122 -0.03318 -0.03198 3.04824 D31 1.39646 0.00055 0.00128 0.09747 0.09863 1.49509 D32 -0.78349 0.00092 0.00172 0.10517 0.10710 -0.67639 D33 -2.87381 0.00026 0.00146 0.10071 0.10206 -2.77175 D34 -2.13320 0.00158 0.00043 0.09416 0.09448 -2.03872 D35 2.06966 0.00052 0.00059 0.08464 0.08532 2.15497 D36 -0.07309 0.00018 0.00083 0.09067 0.09152 0.01842 D37 -1.02397 0.00082 0.00009 0.02353 0.02365 -1.00032 D38 1.10420 0.00002 0.00005 0.01989 0.01996 1.12416 D39 3.12749 0.00029 -0.00007 0.01656 0.01651 -3.13918 D40 3.04167 0.00052 0.00003 0.02506 0.02509 3.06677 D41 -1.11334 -0.00028 -0.00000 0.02141 0.02141 -1.09193 D42 0.90996 -0.00001 -0.00012 0.01808 0.01796 0.92791 D43 0.99516 0.00067 -0.00015 0.02121 0.02104 1.01620 D44 3.12333 -0.00013 -0.00019 0.01756 0.01736 3.14069 D45 -1.13656 0.00014 -0.00031 0.01423 0.01391 -1.12265 D46 0.88001 -0.00016 -0.00033 -0.01464 -0.01495 0.86506 D47 -1.10035 -0.00028 -0.00015 -0.01404 -0.01417 -1.11452 D48 3.05397 0.00031 -0.00036 -0.01513 -0.01550 3.03847 D49 1.07362 0.00019 -0.00017 -0.01452 -0.01472 1.05890 D50 -1.16332 -0.00022 -0.00023 -0.01276 -0.01298 -1.17630 D51 3.13951 -0.00034 -0.00004 -0.01215 -0.01220 3.12731 D52 -0.27421 0.00026 0.00339 0.15861 0.16198 -0.11223 D53 1.99835 0.00094 0.00315 0.13869 0.14203 2.14038 D54 -2.30346 0.00041 0.00319 0.15167 0.15469 -2.14877 D55 -0.93849 0.00005 -0.00075 0.00824 0.00756 -0.93093 D56 -3.11469 0.00021 -0.00066 -0.00951 -0.01014 -3.12484 D57 1.15014 -0.00019 -0.00051 0.00204 0.00157 1.15171 D58 3.04866 -0.00013 -0.00069 0.02717 0.02637 3.07503 D59 0.87246 0.00004 -0.00061 0.00942 0.00867 0.88112 D60 -1.14590 -0.00037 -0.00045 0.02097 0.02038 -1.12552 D61 1.09581 -0.00062 -0.00070 0.01091 0.01029 1.10610 D62 -1.08040 -0.00046 -0.00061 -0.00685 -0.00741 -1.08781 D63 -3.09875 -0.00087 -0.00045 0.00470 0.00430 -3.09445 D64 -3.04265 -0.00142 -0.00064 0.01853 0.01791 -3.02474 D65 -0.95205 0.00066 -0.00106 0.03145 0.03042 -0.92163 D66 1.16955 0.00048 -0.00107 0.02267 0.02159 1.19113 D67 1.94235 -0.00002 0.00088 -0.03193 -0.03105 1.91130 D68 -0.16773 -0.00029 0.00099 -0.05389 -0.05291 -0.22064 D69 -2.27244 0.00003 0.00087 -0.04670 -0.04581 -2.31825 D70 -0.07809 -0.00044 0.00085 -0.04259 -0.04176 -0.11985 D71 -2.18818 -0.00072 0.00096 -0.06456 -0.06361 -2.25179 D72 1.99030 -0.00040 0.00084 -0.05736 -0.05651 1.93379 D73 -2.19420 -0.00019 0.00076 -0.03620 -0.03543 -2.22962 D74 1.97890 -0.00047 0.00087 -0.05817 -0.05728 1.92162 D75 -0.12580 -0.00015 0.00075 -0.05097 -0.05018 -0.17599 D76 1.00902 -0.00095 -0.00004 -0.01585 -0.01590 0.99312 D77 -3.14156 -0.00011 -0.00018 0.00339 0.00322 -3.13834 D78 -1.05532 -0.00018 0.00001 0.00215 0.00216 -1.05316 D79 -1.12112 -0.00053 -0.00000 -0.01477 -0.01478 -1.13590 D80 1.01148 0.00031 -0.00015 0.00447 0.00434 1.01582 D81 3.09773 0.00023 0.00005 0.00323 0.00328 3.10101 D82 3.13474 -0.00069 0.00009 -0.01286 -0.01278 3.12196 D83 -1.01584 0.00016 -0.00006 0.00638 0.00634 -1.00950 D84 1.07041 0.00008 0.00014 0.00514 0.00528 1.07568 D85 2.68802 -0.00016 -0.00002 -0.02009 -0.01932 2.66870 D86 -1.56739 0.00179 -0.00056 -0.00835 -0.00969 -1.57708 D87 0.64703 0.00036 -0.00037 -0.02414 -0.02452 0.62251 D88 -3.04188 -0.00003 0.00031 0.00628 0.00659 -3.03528 D89 1.22290 0.00012 0.00033 0.01105 0.01139 1.23428 D90 1.11262 -0.00031 0.00060 -0.01564 -0.01505 1.09757 D91 -0.90580 -0.00016 0.00062 -0.01087 -0.01026 -0.91605 D92 -1.00871 -0.00022 0.00014 -0.01570 -0.01556 -1.02427 D93 -3.02712 -0.00006 0.00016 -0.01093 -0.01077 -3.03789 D94 1.02939 -0.00042 0.00007 -0.00320 -0.00322 1.02617 D95 -1.16673 -0.00083 0.00032 -0.01257 -0.01237 -1.17910 D96 3.07573 -0.00078 0.00010 -0.01800 -0.01797 3.05776 D97 0.98847 -0.00054 0.00032 0.03581 0.03606 1.02453 D98 -3.07272 -0.00060 0.00043 0.03872 0.03913 -3.03359 D99 -1.05216 -0.00071 0.00047 0.03792 0.03838 -1.01378 D100 3.10950 0.00090 0.00004 0.05812 0.05810 -3.11559 D101 -0.95169 0.00084 0.00014 0.06103 0.06117 -0.89052 D102 1.06888 0.00073 0.00018 0.06023 0.06042 1.12929 D103 -1.07452 0.00007 0.00033 0.05619 0.05649 -1.01803 D104 1.14747 0.00001 0.00044 0.05910 0.05956 1.20704 D105 -3.11515 -0.00010 0.00048 0.05830 0.05881 -3.05634 D106 2.82981 -0.00029 -0.00185 -0.10200 -0.10385 2.72596 D107 0.71100 -0.00059 -0.00153 -0.11264 -0.11418 0.59682 D108 -1.37088 -0.00049 -0.00178 -0.11269 -0.11446 -1.48534 D109 2.86041 -0.00158 -0.00093 -0.10922 -0.11014 2.75027 D110 0.76105 -0.00043 -0.00041 -0.10007 -0.10055 0.66050 D111 -1.36122 -0.00087 -0.00073 -0.11327 -0.11372 -1.47494 D112 -1.58452 -0.00102 0.00169 0.10101 0.10280 -1.48173 D113 0.56485 -0.00032 0.00196 0.12219 0.12429 0.68914 D114 2.66079 -0.00147 0.00199 0.10484 0.10716 2.76795 D115 0.35522 0.00119 0.00109 0.10560 0.10678 0.46200 D116 2.50460 0.00189 0.00137 0.12678 0.12827 2.63287 D117 -1.68265 0.00074 0.00139 0.10944 0.11114 -1.57151 D118 2.47341 0.00046 0.00152 0.12060 0.12189 2.59531 D119 -1.66040 0.00117 0.00179 0.14178 0.14338 -1.51701 D120 0.43554 0.00001 0.00181 0.12444 0.12625 0.56179 D121 -0.03604 -0.00020 0.00100 -0.00563 -0.00468 -0.04072 D122 2.03589 0.00064 0.00088 0.00258 0.00345 2.03934 D123 -2.10077 -0.00038 0.00123 0.00066 0.00190 -2.09887 D124 2.18238 0.00010 0.00093 0.01092 0.01180 2.19418 D125 -2.02887 0.00093 0.00082 0.01914 0.01993 -2.00894 D126 0.11766 -0.00009 0.00116 0.01722 0.01837 0.13603 D127 -2.02814 -0.00012 0.00100 0.00638 0.00735 -2.02079 D128 0.04380 0.00071 0.00089 0.01459 0.01548 0.05928 D129 2.19033 -0.00031 0.00123 0.01267 0.01393 2.20425 D130 -0.94063 -0.00012 0.00024 -0.00033 -0.00012 -0.94075 D131 1.19896 -0.00002 0.00036 0.00628 0.00660 1.20555 D132 -3.06203 0.00001 0.00013 -0.00211 -0.00200 -3.06403 D133 3.13322 -0.00025 0.00038 -0.01246 -0.01206 3.12116 D134 -1.01038 -0.00015 0.00050 -0.00586 -0.00535 -1.01573 D135 1.01182 -0.00012 0.00026 -0.01424 -0.01394 0.99788 D136 1.05361 0.00006 0.00037 0.00039 0.00077 1.05438 D137 -3.08999 0.00016 0.00049 0.00700 0.00748 -3.08250 D138 -1.06779 0.00019 0.00026 -0.00139 -0.00111 -1.06890 D139 -0.91927 0.00052 -0.00129 -0.00918 -0.01041 -0.92968 D140 -3.06530 0.00063 -0.00124 -0.00983 -0.01104 -3.07634 D141 1.16040 0.00067 -0.00147 -0.01459 -0.01604 1.14436 D142 -3.07073 -0.00006 -0.00121 -0.00589 -0.00705 -3.07778 D143 1.06642 0.00005 -0.00116 -0.00654 -0.00768 1.05874 D144 -0.99106 0.00009 -0.00139 -0.01130 -0.01268 -1.00374 D145 1.11939 0.00025 -0.00138 -0.01226 -0.01364 1.10576 D146 -1.02664 0.00036 -0.00134 -0.01291 -0.01427 -1.04091 D147 -3.08412 0.00040 -0.00157 -0.01766 -0.01927 -3.10339 D148 2.90689 -0.00018 -0.00096 -0.01362 -0.01455 2.89234 D149 -1.36360 0.00018 -0.00095 -0.00466 -0.00554 -1.36913 D150 -1.20522 0.00010 -0.00109 -0.02168 -0.02285 -1.22806 D151 0.80748 0.00047 -0.00109 -0.01271 -0.01384 0.79364 D152 0.88809 0.00007 -0.00098 -0.01372 -0.01473 0.87337 D153 2.90079 0.00043 -0.00098 -0.00475 -0.00572 2.89507 D154 -1.08462 0.00054 -0.00013 0.02925 0.02975 -1.05487 D155 1.13206 0.00149 -0.00021 0.04621 0.04635 1.17841 D156 -3.09944 0.00093 -0.00007 0.04013 0.04047 -3.05896 D157 -1.15832 0.00024 -0.00141 -0.03988 -0.04052 -1.19884 D158 3.02450 -0.00054 -0.00108 -0.03729 -0.03799 2.98651 D159 0.92369 -0.00015 -0.00137 -0.04087 -0.04194 0.88175 D160 2.97935 0.00046 -0.00131 -0.03989 -0.04068 2.93867 D161 0.87898 -0.00033 -0.00098 -0.03729 -0.03815 0.84083 D162 -1.22182 0.00006 -0.00128 -0.04087 -0.04210 -1.26393 D163 0.88309 0.00064 -0.00164 -0.04490 -0.04624 0.83685 D164 -1.21727 -0.00015 -0.00131 -0.04230 -0.04372 -1.26099 D165 2.96510 0.00025 -0.00160 -0.04588 -0.04767 2.91744 D166 -2.96676 0.00086 0.00184 0.12762 0.12997 -2.83679 D167 -0.83458 0.00054 0.00171 0.12988 0.13109 -0.70349 D168 1.23947 0.00123 0.00189 0.14103 0.14293 1.38240 D169 1.12115 -0.00056 0.00038 0.00908 0.00951 1.13066 D170 -3.06468 0.00030 0.00009 0.00995 0.00998 -3.05470 D171 -1.02433 0.00038 0.00015 0.01240 0.01256 -1.01177 D172 -3.11545 0.00009 -0.00009 -0.00432 -0.00440 -3.11985 D173 1.04477 -0.00035 -0.00009 -0.00819 -0.00828 1.03648 D174 -1.04118 0.00012 -0.00017 -0.00989 -0.01007 -1.05124 D175 0.19109 0.00028 -0.00019 0.03932 0.03917 0.23026 D176 -1.87364 -0.00057 -0.00008 0.02938 0.02934 -1.84430 D177 2.24533 0.00022 -0.00042 0.03314 0.03263 2.27796 D178 -2.05563 0.00015 -0.00012 0.03051 0.03044 -2.02518 D179 2.16283 -0.00069 -0.00001 0.02057 0.02061 2.18344 D180 -0.00140 0.00009 -0.00035 0.02433 0.02391 0.02252 D181 2.15420 0.00032 -0.00026 0.03135 0.03118 2.18537 D182 0.08946 -0.00053 -0.00015 0.02140 0.02135 0.11081 D183 -2.07476 0.00026 -0.00049 0.02516 0.02465 -2.05011 D184 0.84596 0.00052 -0.00010 -0.00700 -0.00695 0.83901 D185 3.05375 -0.00032 0.00022 -0.00494 -0.00458 3.04917 D186 -1.24206 0.00024 -0.00001 -0.00480 -0.00467 -1.24674 D187 3.06626 0.00027 -0.00020 0.00669 0.00632 3.07258 D188 -1.00914 -0.00057 0.00012 0.00876 0.00870 -1.00045 D189 0.97823 -0.00001 -0.00011 0.00889 0.00860 0.98683 D190 -1.15065 0.00039 -0.00015 0.00128 0.00117 -1.14948 D191 1.05714 -0.00045 0.00017 0.00334 0.00355 1.06069 D192 3.04451 0.00011 -0.00006 0.00348 0.00345 3.04796 D193 0.84472 -0.00041 0.00084 -0.03392 -0.03330 0.81142 D194 3.00109 -0.00065 0.00085 -0.03076 -0.03005 2.97104 D195 -1.23426 -0.00072 0.00106 -0.03143 -0.03044 -1.26470 D196 2.90136 0.00014 0.00048 -0.04044 -0.04003 2.86132 D197 -1.22545 -0.00010 0.00049 -0.03729 -0.03679 -1.26224 D198 0.82238 -0.00017 0.00071 -0.03796 -0.03718 0.78520 D199 -1.23021 -0.00031 0.00080 -0.03678 -0.03594 -1.26615 D200 0.92616 -0.00054 0.00081 -0.03362 -0.03270 0.89346 D201 2.97400 -0.00061 0.00103 -0.03429 -0.03309 2.94091 D202 -3.09145 -0.00035 -0.00021 -0.01833 -0.01873 -3.11017 D203 1.11407 -0.00012 0.00038 -0.00173 -0.00121 1.11286 D204 -1.01882 -0.00004 0.00007 -0.00791 -0.00780 -1.02662 D205 -1.20935 0.00025 -0.00068 -0.03897 -0.03995 -1.24930 D206 2.98079 -0.00077 -0.00045 -0.05290 -0.05304 2.92775 D207 0.95690 -0.00043 -0.00049 -0.04508 -0.04558 0.91131 D208 3.02940 0.00022 -0.00022 0.00574 0.00554 3.03494 D209 0.98160 0.00011 -0.00049 -0.00667 -0.00719 0.97442 D210 0.91539 -0.00015 -0.00023 0.00459 0.00439 0.91977 D211 -1.13241 -0.00025 -0.00050 -0.00782 -0.00834 -1.14075 D212 -1.14310 0.00019 -0.00036 0.00086 0.00051 -1.14259 D213 3.09229 0.00009 -0.00063 -0.01156 -0.01222 3.08008 Item Value Threshold Converged? Maximum Force 0.005457 0.002500 NO RMS Force 0.000993 0.001667 YES Maximum Displacement 0.648807 0.010000 NO RMS Displacement 0.138900 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193214 1.737235 0.103670 2 6 0 -0.078539 0.879414 0.233193 3 8 0 2.211305 1.049441 -0.614023 4 6 0 0.957930 3.052047 -0.666484 5 6 0 -1.255622 1.696763 0.805244 6 8 0 0.190729 -0.287291 1.025561 7 6 0 2.935914 0.064879 0.041201 8 6 0 -0.187493 3.824845 -0.020518 9 7 0 2.152998 3.885970 -0.798585 10 8 0 -2.485191 0.989972 0.942878 11 6 0 -1.497513 3.019560 0.043062 12 8 0 4.279905 0.545649 0.055270 13 6 0 2.852519 -1.311416 -0.708103 14 6 0 -2.727866 -0.308956 0.490750 15 7 0 -2.613560 3.748450 0.657959 16 6 0 5.253354 -0.366098 0.550316 17 6 0 4.209507 -1.640204 -1.346688 18 8 0 1.843248 -1.295128 -1.694168 19 8 0 -3.748396 -0.717658 1.407509 20 6 0 -3.284514 -0.367901 -0.966421 21 6 0 5.290978 -1.692714 -0.269141 22 6 0 5.113139 -0.663394 2.046534 23 7 0 4.053437 -2.852944 -2.159115 24 6 0 -4.607730 -1.774698 1.016491 25 6 0 -4.795533 -0.185849 -0.929300 26 8 0 -2.638243 0.590778 -1.777844 27 8 0 6.535232 -1.913343 -0.932421 28 8 0 5.109749 0.558859 2.758385 29 6 0 -5.405717 -1.422652 -0.278486 30 6 0 -3.911211 -3.141056 0.901957 31 8 0 -5.234253 -0.036593 -2.280041 32 8 0 -6.784168 -1.115633 -0.053196 33 7 0 -3.093137 -3.423959 2.074423 34 1 0 1.567577 1.973099 1.117100 35 1 0 -0.320062 0.488808 -0.761020 36 1 0 0.656414 2.760915 -1.682507 37 1 0 -0.973533 1.970786 1.841714 38 1 0 0.079616 -0.051437 1.960759 39 1 0 2.578256 -0.050654 1.069578 40 1 0 0.100995 4.123572 1.002634 41 1 0 -0.347190 4.755886 -0.577607 42 1 0 2.908246 3.291658 -1.141692 43 1 0 2.454046 4.187019 0.130588 44 1 0 -1.822657 2.749173 -0.963995 45 1 0 2.625828 -2.086538 0.048763 46 1 0 -1.843631 -0.940496 0.593840 47 1 0 -2.829528 4.565853 0.089006 48 1 0 -2.330294 4.113115 1.568782 49 1 0 6.199035 0.161764 0.390799 50 1 0 4.458340 -0.819266 -2.026705 51 1 0 2.130965 -1.990855 -2.319360 52 1 0 -3.079636 -1.378422 -1.365363 53 1 0 5.067194 -2.546227 0.399646 54 1 0 4.196469 -1.249527 2.231277 55 1 0 5.962101 -1.311425 2.331689 56 1 0 4.860177 -2.955193 -2.771571 57 1 0 4.053468 -3.678734 -1.558250 58 1 0 -5.329217 -1.820792 1.843077 59 1 0 -5.039403 0.701909 -0.332400 60 1 0 -3.210764 0.692520 -2.557719 61 1 0 7.226781 -2.029268 -0.263126 62 1 0 5.040677 0.358331 3.703617 63 1 0 -5.320781 -2.247340 -1.004329 64 1 0 -4.714328 -3.877201 0.687943 65 1 0 -3.253977 -3.151078 0.022123 66 1 0 -6.192761 0.107619 -2.245730 67 1 0 -7.249247 -1.934139 0.177212 68 1 0 -2.721570 -4.370189 2.028345 69 1 0 -3.654013 -3.367110 2.923166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1931906 0.0652963 0.0572488 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4013.6716324431 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.87354674 A.U. after 12 cycles Convg = 0.3504D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004423315 RMS 0.000770708 Step number 8 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.73D-01 RLast= 7.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00234 0.00272 0.00301 0.00386 Eigenvalues --- 0.00453 0.00471 0.00501 0.00558 0.00704 Eigenvalues --- 0.00728 0.00768 0.00819 0.00856 0.01076 Eigenvalues --- 0.01240 0.01267 0.01293 0.01301 0.01306 Eigenvalues --- 0.01346 0.01374 0.01413 0.01501 0.01738 Eigenvalues --- 0.01963 0.02154 0.02977 0.03019 0.03185 Eigenvalues --- 0.03282 0.03405 0.03698 0.03798 0.04113 Eigenvalues --- 0.04159 0.04221 0.04250 0.04377 0.04405 Eigenvalues --- 0.04465 0.04494 0.04538 0.04578 0.04693 Eigenvalues --- 0.04712 0.04729 0.04747 0.04772 0.04856 Eigenvalues --- 0.04940 0.05040 0.05093 0.05165 0.05213 Eigenvalues --- 0.05241 0.05296 0.05412 0.05503 0.05544 Eigenvalues --- 0.05595 0.05736 0.05749 0.05805 0.05881 Eigenvalues --- 0.06028 0.06063 0.06278 0.06357 0.06545 Eigenvalues --- 0.06653 0.06696 0.06798 0.06852 0.07007 Eigenvalues --- 0.07106 0.07190 0.07511 0.07555 0.08367 Eigenvalues --- 0.09018 0.09213 0.09898 0.10040 0.10367 Eigenvalues --- 0.10607 0.11094 0.11598 0.12127 0.12482 Eigenvalues --- 0.12632 0.12936 0.13691 0.14568 0.15633 Eigenvalues --- 0.15859 0.15973 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16060 0.16117 Eigenvalues --- 0.16136 0.16928 0.17315 0.17530 0.17644 Eigenvalues --- 0.17779 0.18079 0.18695 0.18953 0.19323 Eigenvalues --- 0.19674 0.20048 0.20569 0.20806 0.21115 Eigenvalues --- 0.21919 0.22094 0.24154 0.24885 0.25419 Eigenvalues --- 0.25737 0.25773 0.26034 0.26180 0.26300 Eigenvalues --- 0.26625 0.26787 0.26949 0.27058 0.27274 Eigenvalues --- 0.27379 0.27496 0.27619 0.29411 0.32432 Eigenvalues --- 0.34000 0.34126 0.34170 0.34191 0.34261 Eigenvalues --- 0.34281 0.34299 0.34326 0.34342 0.34378 Eigenvalues --- 0.34407 0.34425 0.34429 0.34453 0.34533 Eigenvalues --- 0.34608 0.34679 0.34707 0.34742 0.35098 Eigenvalues --- 0.35173 0.35315 0.35619 0.35669 0.35930 Eigenvalues --- 0.36273 0.36709 0.37167 0.37375 0.37754 Eigenvalues --- 0.38461 0.39656 0.40723 0.40993 0.41056 Eigenvalues --- 0.41124 0.41448 0.41959 0.42289 0.42768 Eigenvalues --- 0.43892 0.43927 0.43955 0.44013 0.44057 Eigenvalues --- 0.44114 0.44127 0.44184 0.45844 0.51228 Eigenvalues --- 0.51399 0.51419 0.51493 0.51575 0.51663 Eigenvalues --- 0.518031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.328 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92621 -0.02747 0.10126 Cosine: 0.851 > 0.840 Length: 1.181 GDIIS step was calculated using 3 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.11819764 RMS(Int)= 0.00245433 Iteration 2 RMS(Cart)= 0.00597999 RMS(Int)= 0.00008612 Iteration 3 RMS(Cart)= 0.00001975 RMS(Int)= 0.00008598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008598 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90919 0.00183 -0.00070 0.00149 0.00083 2.91002 R2 2.68890 0.00222 0.00073 -0.00089 -0.00016 2.68874 R3 2.91363 -0.00140 -0.00057 -0.00382 -0.00433 2.90930 R4 2.08968 -0.00035 0.00008 -0.00258 -0.00251 2.08717 R5 2.91583 -0.00100 -0.00005 -0.00410 -0.00426 2.91157 R6 2.71329 0.00035 -0.00130 0.00491 0.00361 2.71690 R7 2.06954 -0.00122 -0.00078 -0.00136 -0.00214 2.06740 R8 2.62103 0.00147 0.00143 -0.00215 -0.00073 2.62030 R9 2.88236 0.00125 0.00133 0.00158 0.00302 2.88538 R10 2.76512 0.00007 0.00056 -0.00006 0.00049 2.76561 R11 2.07696 -0.00002 -0.00010 0.00025 0.00014 2.07710 R12 2.69267 0.00099 0.00077 -0.00251 -0.00175 2.69092 R13 2.92097 -0.00002 -0.00038 0.00526 0.00482 2.92580 R14 2.09490 -0.00002 -0.00079 0.00048 -0.00031 2.09459 R15 1.83466 0.00074 0.00025 0.00014 0.00039 1.83504 R16 2.69751 0.00231 0.00017 0.00710 0.00714 2.70465 R17 2.96548 -0.00116 -0.00213 -0.00126 -0.00348 2.96200 R18 2.06908 -0.00036 0.00042 -0.00002 0.00040 2.06948 R19 2.90839 0.00023 0.00152 -0.00076 0.00073 2.90911 R20 2.08667 -0.00038 -0.00029 -0.00032 -0.00060 2.08607 R21 2.07241 -0.00005 -0.00018 0.00011 -0.00007 2.07234 R22 1.92838 0.00017 -0.00007 0.00052 0.00045 1.92883 R23 1.93143 -0.00017 -0.00014 -0.00018 -0.00031 1.93111 R24 2.63922 0.00269 0.00100 0.00542 0.00643 2.64564 R25 2.77407 -0.00049 -0.00022 -0.00029 -0.00051 2.77355 R26 2.06404 0.00154 0.00013 0.00384 0.00397 2.06801 R27 2.68843 -0.00045 0.00003 -0.00055 -0.00051 2.68792 R28 2.90140 0.00170 0.00018 0.00592 0.00618 2.90757 R29 2.66660 -0.00217 0.00043 -0.00670 -0.00627 2.66033 R30 2.09159 0.00024 -0.00025 0.00206 0.00181 2.09339 R31 2.70499 -0.00066 -0.00023 -0.00227 -0.00259 2.70240 R32 2.94984 -0.00217 0.00067 -0.01094 -0.01024 2.93960 R33 2.06261 0.00081 0.00084 0.00250 0.00334 2.06595 R34 1.92576 0.00016 -0.00002 0.00024 0.00022 1.92598 R35 1.92976 0.00007 0.00002 0.00006 0.00008 1.92984 R36 2.94751 0.00043 -0.00117 0.00477 0.00368 2.95119 R37 2.89487 0.00006 0.00038 -0.00180 -0.00142 2.89345 R38 2.06871 0.00011 0.00011 0.00004 0.00014 2.06885 R39 2.88667 0.00054 0.00084 0.00135 0.00225 2.88892 R40 2.77419 -0.00038 0.00057 -0.00242 -0.00185 2.77234 R41 2.06861 0.00019 0.00006 0.00017 0.00023 2.06884 R42 1.84931 0.00018 -0.00092 0.00247 0.00155 1.85086 R43 2.67827 0.00114 0.00107 0.00322 0.00425 2.68252 R44 2.87692 0.00038 0.00076 0.00033 0.00123 2.87815 R45 2.66923 0.00048 0.00097 -0.00114 -0.00017 2.66905 R46 2.08922 -0.00087 -0.00052 -0.00129 -0.00180 2.08742 R47 2.69694 -0.00078 0.00069 -0.00362 -0.00293 2.69401 R48 2.09226 -0.00056 -0.00043 -0.00068 -0.00111 2.09115 R49 2.67291 0.00000 0.00090 -0.00155 -0.00064 2.67226 R50 2.08553 -0.00033 -0.00029 -0.00020 -0.00049 2.08504 R51 2.08897 -0.00023 -0.00052 0.00084 0.00032 2.08929 R52 1.92380 0.00002 0.00017 -0.00060 -0.00043 1.92337 R53 1.92990 -0.00008 0.00015 -0.00060 -0.00045 1.92945 R54 2.95045 -0.00072 -0.00153 -0.00075 -0.00234 2.94811 R55 2.90624 0.00105 0.00051 0.00191 0.00242 2.90866 R56 2.07518 -0.00004 -0.00013 0.00003 -0.00010 2.07509 R57 2.88180 0.00092 -0.00062 0.00327 0.00268 2.88447 R58 2.69857 -0.00019 0.00010 -0.00133 -0.00122 2.69735 R59 2.07343 0.00021 0.00016 -0.00023 -0.00007 2.07337 R60 1.83832 0.00046 -0.00012 0.00120 0.00108 1.83941 R61 1.83180 0.00027 0.00023 -0.00012 0.00010 1.83191 R62 1.83064 0.00035 0.00023 -0.00013 0.00010 1.83074 R63 2.70247 -0.00062 0.00073 -0.00295 -0.00222 2.70025 R64 2.08228 -0.00021 -0.00015 -0.00005 -0.00020 2.08208 R65 2.75405 0.00008 0.00104 -0.00062 0.00043 2.75448 R66 2.09811 -0.00054 -0.00069 0.00032 -0.00037 2.09774 R67 2.07540 -0.00029 -0.00021 -0.00044 -0.00065 2.07475 R68 1.83285 0.00046 0.00021 0.00018 0.00039 1.83324 R69 1.83151 0.00024 0.00022 -0.00026 -0.00005 1.83146 R70 1.92301 0.00008 0.00029 -0.00072 -0.00043 1.92258 R71 1.92546 -0.00006 0.00018 -0.00065 -0.00047 1.92500 A1 1.94353 0.00145 0.00015 -0.01247 -0.01233 1.93120 A2 1.97266 -0.00107 -0.00098 0.00910 0.00805 1.98071 A3 1.89802 0.00047 0.00037 -0.00159 -0.00114 1.89688 A4 1.84361 -0.00116 0.00037 -0.00235 -0.00184 1.84178 A5 1.89982 0.00041 0.00054 0.01176 0.01228 1.91211 A6 1.90451 -0.00010 -0.00042 -0.00405 -0.00455 1.89995 A7 1.94574 0.00175 0.00268 0.01143 0.01383 1.95957 A8 1.92228 0.00023 0.00209 -0.01374 -0.01158 1.91070 A9 1.88026 -0.00066 -0.00267 0.00620 0.00369 1.88395 A10 1.94862 -0.00210 -0.00209 -0.00547 -0.00727 1.94135 A11 1.93613 -0.00075 -0.00094 -0.01177 -0.01277 1.92336 A12 1.82610 0.00153 0.00075 0.01351 0.01420 1.84030 A13 2.06991 0.00325 -0.00072 0.00092 0.00020 2.07011 A14 1.91252 0.00028 0.00056 -0.00097 -0.00057 1.91195 A15 1.98938 -0.00043 -0.00006 -0.00567 -0.00567 1.98371 A16 1.85224 0.00037 0.00151 0.00650 0.00803 1.86027 A17 1.94208 0.00004 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-2.09887 -0.00004 -0.00935 -0.02659 -0.03594 -2.13481 D124 2.19418 -0.00025 -0.00786 -0.02134 -0.02924 2.16495 D125 -2.00894 0.00003 -0.00764 -0.01491 -0.02257 -2.03150 D126 0.13603 -0.00055 -0.01056 -0.02366 -0.03422 0.10182 D127 -2.02079 -0.00014 -0.00805 -0.02306 -0.03117 -2.05196 D128 0.05928 0.00013 -0.00783 -0.01663 -0.02450 0.03478 D129 2.20425 -0.00044 -0.01075 -0.02538 -0.03615 2.16810 D130 -0.94075 -0.00036 -0.00178 -0.03808 -0.03988 -0.98063 D131 1.20555 -0.00055 -0.00332 -0.03751 -0.04084 1.16471 D132 -3.06403 -0.00002 -0.00068 -0.03501 -0.03572 -3.09975 D133 3.12116 0.00007 -0.00166 -0.04145 -0.04307 3.07809 D134 -1.01573 -0.00012 -0.00321 -0.04087 -0.04403 -1.05975 D135 0.99788 0.00040 -0.00056 -0.03838 -0.03890 0.95898 D136 1.05438 -0.00010 -0.00286 -0.03432 -0.03720 1.01718 D137 -3.08250 -0.00029 -0.00440 -0.03374 -0.03816 -3.12067 D138 -1.06890 0.00023 -0.00176 -0.03124 -0.03304 -1.10194 D139 -0.92968 0.00017 0.01093 0.01807 0.02907 -0.90061 D140 -3.07634 0.00036 0.01051 0.01773 0.02826 -3.04808 D141 1.14436 0.00059 0.01313 0.02110 0.03424 1.17861 D142 -3.07778 -0.00062 0.00994 0.01711 0.02707 -3.05072 D143 1.05874 -0.00043 0.00953 0.01677 0.02626 1.08499 D144 -1.00374 -0.00020 0.01214 0.02014 0.03224 -0.97150 D145 1.10576 0.00010 0.01212 0.02200 0.03416 1.13991 D146 -1.04091 0.00029 0.01171 0.02166 0.03335 -1.00756 D147 -3.10339 0.00052 0.01433 0.02503 0.03933 -3.06406 D148 2.89234 0.00029 0.00845 0.02045 0.02890 2.92124 D149 -1.36913 0.00052 0.00750 0.02893 0.03643 -1.33270 D150 -1.22806 0.00021 0.01045 0.01571 0.02616 -1.20191 D151 0.79364 0.00044 0.00951 0.02419 0.03369 0.82733 D152 0.87337 -0.00011 0.00863 0.01500 0.02363 0.89700 D153 2.89507 0.00012 0.00768 0.02348 0.03116 2.92624 D154 -1.05487 0.00014 -0.00290 0.03797 0.03506 -1.01981 D155 1.17841 0.00058 -0.00402 0.04873 0.04474 1.22314 D156 -3.05896 0.00031 -0.00421 0.04287 0.03868 -3.02028 D157 -1.19884 -0.00030 0.01213 -0.01188 0.00037 -1.19847 D158 2.98651 -0.00072 0.00951 -0.02239 -0.01278 2.97372 D159 0.88175 -0.00032 0.01223 -0.01576 -0.00341 0.87835 D160 2.93867 -0.00012 0.01083 -0.00063 0.01019 2.94886 D161 0.84083 -0.00054 0.00822 -0.01113 -0.00296 0.83787 D162 -1.26393 -0.00014 0.01093 -0.00450 0.00642 -1.25751 D163 0.83685 0.00022 0.01460 -0.00214 0.01253 0.84938 D164 -1.26099 -0.00019 0.01198 -0.01265 -0.00062 -1.26162 D165 2.91744 0.00021 0.01470 -0.00602 0.00876 2.92619 D166 -2.83679 0.00061 -0.02687 0.07995 0.05296 -2.78383 D167 -0.70349 -0.00003 -0.02615 0.06656 0.04052 -0.66297 D168 1.38240 -0.00011 -0.02925 0.07667 0.04743 1.42982 D169 1.13066 -0.00035 -0.00408 0.00107 -0.00298 1.12767 D170 -3.05470 0.00026 -0.00138 0.00864 0.00726 -3.04745 D171 -1.01177 0.00007 -0.00226 0.00738 0.00510 -1.00667 D172 -3.11985 -0.00009 0.00103 -0.00553 -0.00450 -3.12435 D173 1.03648 -0.00043 0.00134 -0.00842 -0.00708 1.02940 D174 -1.05124 0.00037 0.00225 -0.00738 -0.00512 -1.05637 D175 0.23026 -0.00002 -0.00109 0.01711 0.01604 0.24629 D176 -1.84430 -0.00036 -0.00091 0.01275 0.01190 -1.83240 D177 2.27796 0.00018 0.00122 0.01911 0.02037 2.29833 D178 -2.02518 -0.00015 -0.00122 0.01055 0.00929 -2.01589 D179 2.18344 -0.00050 -0.00104 0.00618 0.00516 2.18860 D180 0.02252 0.00004 0.00109 0.01254 0.01362 0.03614 D181 2.18537 0.00015 0.00009 0.01745 0.01749 2.20286 D182 0.11081 -0.00019 0.00027 0.01308 0.01335 0.12417 D183 -2.05011 0.00035 0.00240 0.01944 0.02182 -2.02829 D184 0.83901 0.00065 0.00037 -0.02875 -0.02831 0.81070 D185 3.04917 -0.00029 -0.00224 -0.03731 -0.03950 3.00967 D186 -1.24674 0.00044 -0.00075 -0.03073 -0.03140 -1.27814 D187 3.07258 0.00013 -0.00004 -0.01714 -0.01723 3.05534 D188 -1.00045 -0.00081 -0.00265 -0.02570 -0.02843 -1.02888 D189 0.98683 -0.00008 -0.00116 -0.01912 -0.02033 0.96649 D190 -1.14948 0.00018 -0.00034 -0.02566 -0.02601 -1.17548 D191 1.06069 -0.00075 -0.00295 -0.03423 -0.03720 1.02349 D192 3.04796 -0.00003 -0.00146 -0.02764 -0.02910 3.01886 D193 0.81142 -0.00043 -0.00294 -0.02488 -0.02772 0.78370 D194 2.97104 -0.00059 -0.00328 -0.02663 -0.02987 2.94117 D195 -1.26470 -0.00068 -0.00477 -0.02875 -0.03346 -1.29816 D196 2.86132 0.00045 0.00022 -0.01551 -0.01523 2.84610 D197 -1.26224 0.00029 -0.00013 -0.01727 -0.01738 -1.27962 D198 0.78520 0.00021 -0.00162 -0.01939 -0.02096 0.76424 D199 -1.26615 -0.00029 -0.00257 -0.02527 -0.02779 -1.29394 D200 0.89346 -0.00045 -0.00292 -0.02702 -0.02994 0.86352 D201 2.94091 -0.00053 -0.00441 -0.02914 -0.03353 2.90738 D202 -3.11017 0.00020 0.00359 0.00384 0.00751 -3.10266 D203 1.11286 -0.00017 -0.00249 -0.00263 -0.00522 1.10764 D204 -1.02662 0.00015 0.00032 0.00450 0.00484 -1.02178 D205 -1.24930 0.00015 0.00891 -0.02696 -0.01815 -1.26745 D206 2.92775 -0.00023 0.00885 -0.03403 -0.02511 2.90264 D207 0.91131 -0.00026 0.00815 -0.03170 -0.02353 0.88778 D208 3.03494 -0.00013 0.00021 -0.00051 -0.00031 3.03463 D209 0.97442 0.00013 0.00342 -0.00303 0.00042 0.97484 D210 0.91977 -0.00053 0.00048 0.00084 0.00128 0.92106 D211 -1.14075 -0.00026 0.00370 -0.00168 0.00202 -1.13873 D212 -1.14259 0.00030 0.00193 0.00334 0.00526 -1.13733 D213 3.08008 0.00057 0.00515 0.00082 0.00599 3.08607 Item Value Threshold Converged? Maximum Force 0.004423 0.002500 NO RMS Force 0.000771 0.001667 YES Maximum Displacement 0.551099 0.010000 NO RMS Displacement 0.117349 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171569 1.674390 0.098735 2 6 0 -0.106581 0.838108 0.294462 3 8 0 2.152703 0.931627 -0.615473 4 6 0 0.946086 2.956398 -0.723321 5 6 0 -1.280853 1.681922 0.826379 6 8 0 0.174644 -0.270414 1.165743 7 6 0 2.938703 0.027154 0.082243 8 6 0 -0.177255 3.776374 -0.093159 9 7 0 2.155406 3.761704 -0.898984 10 8 0 -2.524826 0.997398 0.934357 11 6 0 -1.497260 2.994605 0.034448 12 8 0 4.260517 0.573670 0.031521 13 6 0 2.899667 -1.392099 -0.581845 14 6 0 -2.758496 -0.300244 0.463653 15 7 0 -2.582238 3.769260 0.648349 16 6 0 5.309161 -0.271811 0.488351 17 6 0 4.225751 -1.669752 -1.311070 18 8 0 1.818320 -1.510365 -1.475468 19 8 0 -3.721237 -0.785419 1.403217 20 6 0 -3.355466 -0.311310 -0.972764 21 6 0 5.383646 -1.609127 -0.314732 22 6 0 5.263992 -0.543260 1.994567 23 7 0 4.095106 -2.926037 -2.057354 24 6 0 -4.616896 -1.805556 0.988280 25 6 0 -4.863890 -0.122778 -0.879010 26 8 0 -2.740914 0.681995 -1.766835 27 8 0 6.591572 -1.746960 -1.059232 28 8 0 5.282009 0.690133 2.686014 29 6 0 -5.467128 -1.374180 -0.246566 30 6 0 -3.950659 -3.176871 0.776729 31 8 0 -5.350253 0.088855 -2.204178 32 8 0 -6.822634 -1.051136 0.069715 33 7 0 -3.067908 -3.516706 1.885728 34 1 0 1.568231 1.951976 1.091455 35 1 0 -0.368253 0.391838 -0.669517 36 1 0 0.628868 2.634836 -1.725373 37 1 0 -1.013752 1.967068 1.863644 38 1 0 0.053688 0.035590 2.079360 39 1 0 2.609039 -0.041289 1.124322 40 1 0 0.134733 4.117853 0.909166 41 1 0 -0.334308 4.682169 -0.691050 42 1 0 2.897062 3.141185 -1.225663 43 1 0 2.468126 4.094333 0.015262 44 1 0 -1.845866 2.698806 -0.959820 45 1 0 2.790766 -2.128222 0.238782 46 1 0 -1.852383 -0.910179 0.509908 47 1 0 -2.772266 4.583582 0.065676 48 1 0 -2.273692 4.138456 1.549128 49 1 0 6.215658 0.301534 0.269026 50 1 0 4.373357 -0.871480 -2.045589 51 1 0 2.109271 -2.209630 -2.096487 52 1 0 -3.157193 -1.301557 -1.420280 53 1 0 5.281423 -2.463663 0.380865 54 1 0 4.370750 -1.139609 2.247307 55 1 0 6.141856 -1.168511 2.241108 56 1 0 4.874984 -3.018619 -2.704768 57 1 0 4.160044 -3.721940 -1.421112 58 1 0 -5.306092 -1.887947 1.839173 59 1 0 -5.082563 0.744781 -0.243934 60 1 0 -3.358886 0.844452 -2.501117 61 1 0 7.332459 -1.796855 -0.436065 62 1 0 5.268915 0.501531 3.636176 63 1 0 -5.445273 -2.166706 -1.011657 64 1 0 -4.773342 -3.899542 0.594478 65 1 0 -3.349755 -3.166403 -0.142080 66 1 0 -6.304989 0.243008 -2.127853 67 1 0 -7.295108 -1.873624 0.268640 68 1 0 -2.716005 -4.465332 1.779193 69 1 0 -3.575837 -3.486267 2.768200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1974813 0.0643434 0.0563383 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4006.9233234316 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.87491612 A.U. after 12 cycles Convg = 0.3470D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002323381 RMS 0.000427721 Step number 9 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 5.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00194 0.00233 0.00241 0.00296 0.00368 Eigenvalues --- 0.00446 0.00467 0.00503 0.00589 0.00692 Eigenvalues --- 0.00720 0.00766 0.00789 0.00843 0.01154 Eigenvalues --- 0.01176 0.01261 0.01300 0.01302 0.01306 Eigenvalues --- 0.01349 0.01375 0.01413 0.01525 0.01850 Eigenvalues --- 0.02158 0.02261 0.02949 0.03003 0.03147 Eigenvalues --- 0.03233 0.03369 0.03692 0.03827 0.04101 Eigenvalues --- 0.04165 0.04201 0.04255 0.04334 0.04387 Eigenvalues --- 0.04476 0.04515 0.04539 0.04596 0.04677 Eigenvalues --- 0.04714 0.04724 0.04745 0.04765 0.04850 Eigenvalues --- 0.04951 0.05046 0.05084 0.05187 0.05198 Eigenvalues --- 0.05211 0.05284 0.05387 0.05504 0.05530 Eigenvalues --- 0.05618 0.05701 0.05757 0.05839 0.05960 Eigenvalues --- 0.06006 0.06048 0.06310 0.06431 0.06605 Eigenvalues --- 0.06698 0.06808 0.06869 0.06935 0.07090 Eigenvalues --- 0.07157 0.07290 0.07514 0.07588 0.08372 Eigenvalues --- 0.09014 0.09214 0.09845 0.10036 0.10445 Eigenvalues --- 0.10660 0.11095 0.11734 0.12204 0.12529 Eigenvalues --- 0.12588 0.12966 0.13710 0.14714 0.15619 Eigenvalues --- 0.15767 0.15948 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16021 0.16055 0.16084 Eigenvalues --- 0.16150 0.16890 0.17412 0.17553 0.17589 Eigenvalues --- 0.17968 0.18192 0.18779 0.18956 0.19392 Eigenvalues --- 0.19654 0.19836 0.20301 0.20765 0.20976 Eigenvalues --- 0.21934 0.22092 0.24068 0.24912 0.25412 Eigenvalues --- 0.25715 0.25873 0.26090 0.26168 0.26353 Eigenvalues --- 0.26647 0.26794 0.26959 0.27095 0.27299 Eigenvalues --- 0.27354 0.27504 0.27615 0.29466 0.32169 Eigenvalues --- 0.34009 0.34047 0.34168 0.34174 0.34259 Eigenvalues --- 0.34280 0.34299 0.34326 0.34342 0.34377 Eigenvalues --- 0.34409 0.34424 0.34429 0.34459 0.34523 Eigenvalues --- 0.34590 0.34657 0.34686 0.34746 0.35090 Eigenvalues --- 0.35146 0.35300 0.35622 0.35661 0.35807 Eigenvalues --- 0.36103 0.36721 0.37026 0.37481 0.37746 Eigenvalues --- 0.38430 0.39516 0.40375 0.41003 0.41080 Eigenvalues --- 0.41182 0.41322 0.41999 0.42173 0.43097 Eigenvalues --- 0.43893 0.43925 0.43956 0.44013 0.44058 Eigenvalues --- 0.44118 0.44127 0.44184 0.46774 0.51223 Eigenvalues --- 0.51391 0.51426 0.51493 0.51591 0.51675 Eigenvalues --- 0.518031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.457 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.05813 -0.02052 -0.05532 0.01771 Cosine: 0.980 > 0.500 Length: 1.019 GDIIS step was calculated using 4 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.20167390 RMS(Int)= 0.00625624 Iteration 2 RMS(Cart)= 0.01656157 RMS(Int)= 0.00028713 Iteration 3 RMS(Cart)= 0.00011596 RMS(Int)= 0.00028416 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028416 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91002 0.00072 -0.00049 0.00322 0.00274 2.91276 R2 2.68874 0.00232 -0.00033 0.00684 0.00651 2.69525 R3 2.90930 -0.00084 0.00012 -0.00507 -0.00492 2.90438 R4 2.08717 -0.00005 -0.00034 -0.00224 -0.00258 2.08459 R5 2.91157 -0.00014 -0.00045 -0.00344 -0.00391 2.90767 R6 2.71690 -0.00078 0.00046 0.00142 0.00188 2.71878 R7 2.06740 -0.00052 -0.00011 -0.00325 -0.00335 2.06405 R8 2.62030 0.00109 -0.00020 0.00268 0.00248 2.62279 R9 2.88538 0.00025 0.00043 0.00331 0.00376 2.88914 R10 2.76561 0.00041 0.00005 0.00118 0.00122 2.76684 R11 2.07710 -0.00017 0.00000 -0.00050 -0.00049 2.07661 R12 2.69092 0.00199 -0.00028 0.00468 0.00440 2.69532 R13 2.92580 -0.00064 0.00065 0.00049 0.00111 2.92690 R14 2.09459 0.00010 -0.00007 0.00061 0.00054 2.09513 R15 1.83504 0.00017 -0.00002 0.00080 0.00078 1.83583 R16 2.70465 0.00059 0.00056 0.00791 0.00832 2.71297 R17 2.96200 -0.00094 0.00003 -0.00535 -0.00551 2.95649 R18 2.06948 -0.00033 0.00018 -0.00088 -0.00070 2.06878 R19 2.90911 0.00002 0.00015 0.00107 0.00122 2.91033 R20 2.08607 0.00003 -0.00005 -0.00044 -0.00049 2.08558 R21 2.07234 -0.00008 0.00000 -0.00019 -0.00019 2.07215 R22 1.92883 -0.00009 0.00004 0.00019 0.00023 1.92906 R23 1.93111 -0.00013 -0.00001 -0.00045 -0.00046 1.93065 R24 2.64564 0.00110 0.00065 0.00797 0.00862 2.65426 R25 2.77355 0.00019 0.00003 0.00014 0.00017 2.77372 R26 2.06801 -0.00028 0.00022 0.00245 0.00267 2.07069 R27 2.68792 -0.00055 0.00009 -0.00112 -0.00100 2.68692 R28 2.90757 -0.00061 0.00059 0.00074 0.00133 2.90891 R29 2.66033 -0.00063 -0.00049 -0.00622 -0.00671 2.65362 R30 2.09339 0.00004 0.00016 0.00138 0.00155 2.09494 R31 2.70240 -0.00161 -0.00014 -0.00376 -0.00424 2.69816 R32 2.93960 -0.00002 -0.00081 -0.01075 -0.01197 2.92762 R33 2.06595 -0.00009 0.00023 0.00114 0.00138 2.06733 R34 1.92598 0.00011 0.00002 0.00054 0.00056 1.92654 R35 1.92984 0.00016 0.00000 0.00045 0.00046 1.93030 R36 2.95119 -0.00056 0.00049 0.00167 0.00233 2.95352 R37 2.89345 -0.00012 -0.00009 -0.00132 -0.00141 2.89204 R38 2.06885 0.00014 -0.00001 0.00047 0.00046 2.06931 R39 2.88892 -0.00038 0.00034 -0.00034 0.00011 2.88904 R40 2.77234 -0.00037 -0.00015 -0.00261 -0.00276 2.76958 R41 2.06884 0.00029 -0.00001 0.00104 0.00103 2.06986 R42 1.85086 -0.00070 0.00023 0.00043 0.00065 1.85151 R43 2.68252 0.00035 0.00034 0.00582 0.00631 2.68883 R44 2.87815 -0.00032 0.00018 -0.00291 -0.00262 2.87553 R45 2.66905 0.00063 -0.00008 0.00151 0.00143 2.67048 R46 2.08742 -0.00049 -0.00011 -0.00284 -0.00295 2.08447 R47 2.69401 0.00054 -0.00029 -0.00121 -0.00150 2.69251 R48 2.09115 -0.00015 -0.00010 -0.00130 -0.00140 2.08975 R49 2.67226 0.00077 -0.00009 0.00093 0.00084 2.67310 R50 2.08504 -0.00014 -0.00006 -0.00094 -0.00099 2.08404 R51 2.08929 -0.00029 0.00004 -0.00066 -0.00062 2.08867 R52 1.92337 0.00008 -0.00005 -0.00010 -0.00015 1.92322 R53 1.92945 0.00010 -0.00005 -0.00014 -0.00019 1.92926 R54 2.94811 -0.00071 0.00000 -0.00195 -0.00164 2.94647 R55 2.90866 0.00029 0.00018 0.00317 0.00335 2.91201 R56 2.07509 -0.00011 -0.00001 -0.00034 -0.00036 2.07473 R57 2.88447 -0.00101 0.00053 -0.00263 -0.00193 2.88255 R58 2.69735 0.00018 -0.00010 -0.00017 -0.00027 2.69708 R59 2.07337 0.00036 -0.00007 0.00098 0.00091 2.07427 R60 1.83941 -0.00009 0.00012 0.00089 0.00100 1.84041 R61 1.83191 0.00018 0.00001 0.00060 0.00061 1.83252 R62 1.83074 0.00026 0.00001 0.00083 0.00084 1.83158 R63 2.70025 0.00062 -0.00022 -0.00054 -0.00076 2.69949 R64 2.08208 -0.00005 -0.00003 -0.00041 -0.00044 2.08164 R65 2.75448 0.00029 0.00001 0.00032 0.00033 2.75480 R66 2.09774 -0.00044 -0.00000 -0.00163 -0.00163 2.09612 R67 2.07475 -0.00012 -0.00008 -0.00099 -0.00107 2.07368 R68 1.83324 0.00025 0.00002 0.00096 0.00098 1.83421 R69 1.83146 0.00023 -0.00001 0.00059 0.00058 1.83205 R70 1.92258 0.00023 -0.00006 0.00020 0.00015 1.92273 R71 1.92500 0.00009 -0.00005 -0.00018 -0.00022 1.92477 A1 1.93120 0.00043 -0.00238 -0.00026 -0.00266 1.92854 A2 1.98071 -0.00057 0.00123 -0.00285 -0.00162 1.97909 A3 1.89688 0.00039 -0.00072 0.00318 0.00243 1.89931 A4 1.84178 0.00028 0.00118 0.00262 0.00385 1.84563 A5 1.91211 -0.00025 0.00079 0.00587 0.00663 1.91873 A6 1.89995 -0.00029 0.00003 -0.00843 -0.00843 1.89152 A7 1.95957 0.00109 0.00089 0.01157 0.01241 1.97198 A8 1.91070 0.00096 -0.00149 0.00282 0.00136 1.91206 A9 1.88395 -0.00093 0.00024 -0.00679 -0.00649 1.87746 A10 1.94135 -0.00159 0.00049 -0.00863 -0.00809 1.93325 A11 1.92336 0.00027 -0.00138 -0.00701 -0.00839 1.91498 A12 1.84030 0.00015 0.00122 0.00778 0.00898 1.84927 A13 2.07011 0.00174 -0.00080 0.00799 0.00719 2.07730 A14 1.91195 0.00009 0.00007 -0.00120 -0.00122 1.91073 A15 1.98371 0.00008 -0.00042 -0.00243 -0.00283 1.98088 A16 1.86027 0.00007 0.00061 0.00606 0.00670 1.86697 A17 1.94117 -0.00015 -0.00016 -0.00037 -0.00050 1.94067 A18 1.89762 -0.00006 0.00009 -0.00072 -0.00061 1.89700 A19 1.86506 -0.00003 -0.00014 -0.00099 -0.00114 1.86391 A20 2.01387 0.00058 -0.00042 0.01215 0.01175 2.02561 A21 1.97608 -0.00115 0.00049 -0.00582 -0.00550 1.97058 A22 1.85491 0.00072 -0.00044 0.00231 0.00186 1.85677 A23 1.90102 0.00087 -0.00109 -0.00951 -0.01050 1.89051 A24 1.83716 -0.00065 0.00106 0.00702 0.00796 1.84512 A25 1.86945 -0.00043 0.00055 -0.00599 -0.00538 1.86407 A26 1.87846 -0.00012 -0.00082 -0.00681 -0.00763 1.87083 A27 1.83030 0.00038 -0.00013 -0.00050 -0.00021 1.83010 A28 1.94263 -0.00037 0.00015 -0.00573 -0.00518 1.93745 A29 1.92723 0.00010 -0.00040 0.00340 0.00282 1.93005 A30 1.93236 -0.00039 0.00055 -0.00015 -0.00101 1.93135 A31 1.91304 -0.00032 0.00003 -0.00179 -0.00128 1.91176 A32 1.91673 0.00057 -0.00020 0.00452 0.00462 1.92134 A33 1.97397 -0.00042 0.00017 -0.00104 -0.00092 1.97305 A34 1.91021 -0.00002 -0.00004 -0.00185 -0.00191 1.90830 A35 1.90067 0.00033 -0.00007 0.00269 0.00267 1.90334 A36 1.90092 0.00045 -0.00025 0.00196 0.00174 1.90267 A37 1.91968 -0.00029 0.00016 -0.00261 -0.00245 1.91723 A38 1.85460 -0.00003 0.00002 0.00095 0.00097 1.85557 A39 1.88001 -0.00012 0.00014 0.00012 0.00026 1.88027 A40 1.90138 -0.00011 -0.00013 -0.00186 -0.00199 1.89939 A41 1.83575 0.00012 0.00026 0.00257 0.00283 1.83858 A42 2.17229 0.00065 -0.00126 -0.00906 -0.01032 2.16198 A43 1.93169 0.00089 0.00178 0.01296 0.01467 1.94635 A44 1.91439 -0.00089 0.00015 -0.00583 -0.00562 1.90877 A45 1.85467 0.00006 -0.00103 -0.00586 -0.00689 1.84778 A46 1.98286 -0.00011 -0.00024 -0.00553 -0.00575 1.97711 A47 1.91251 -0.00035 -0.00105 -0.00246 -0.00347 1.90904 A48 1.86210 0.00039 0.00027 0.00636 0.00659 1.86869 A49 2.02920 0.00058 0.00115 0.01348 0.01348 2.04269 A50 1.92062 0.00009 0.00034 -0.00267 -0.00360 1.91702 A51 1.94350 0.00020 0.00064 0.00397 0.00508 1.94859 A52 1.86531 0.00022 -0.00098 -0.00124 -0.00197 1.86334 A53 1.92411 -0.00037 0.00046 0.00015 0.00111 1.92522 A54 1.89221 -0.00018 -0.00014 -0.00268 -0.00260 1.88961 A55 1.91654 0.00004 -0.00038 0.00228 0.00168 1.91822 A56 1.77821 -0.00068 0.00193 0.00830 0.01101 1.78922 A57 1.96179 0.00030 -0.00112 -0.02394 -0.02458 1.93721 A58 1.94395 0.00057 -0.00057 0.01372 0.01287 1.95682 A59 1.92401 -0.00032 0.00137 0.00329 0.00260 1.92661 A60 1.91867 -0.00024 -0.00109 -0.00845 -0.00894 1.90973 A61 1.93175 0.00027 -0.00035 0.00694 0.00711 1.93886 A62 1.89696 0.00021 -0.00052 -0.00266 -0.00319 1.89377 A63 1.91389 -0.00036 -0.00028 -0.00465 -0.00494 1.90895 A64 1.84601 0.00005 0.00009 0.00071 0.00078 1.84680 A65 1.95952 -0.00056 0.00018 -0.00289 -0.00307 1.95645 A66 1.98185 -0.00042 0.00011 -0.00605 -0.00568 1.97616 A67 1.80782 0.00035 0.00003 0.00506 0.00514 1.81295 A68 1.93420 0.00088 0.00054 0.00692 0.00735 1.94155 A69 1.88173 0.00017 -0.00082 -0.00075 -0.00126 1.88046 A70 1.89056 -0.00044 -0.00015 -0.00232 -0.00257 1.88800 A71 1.91425 0.00011 -0.00025 -0.00737 -0.00827 1.90598 A72 1.89534 0.00010 0.00042 0.00582 0.00662 1.90195 A73 1.87822 -0.00001 0.00024 0.00389 0.00416 1.88238 A74 2.01855 -0.00032 -0.00031 -0.00422 -0.00425 2.01430 A75 1.88203 0.00008 0.00034 0.00470 0.00514 1.88717 A76 1.87037 0.00005 -0.00040 -0.00213 -0.00267 1.86770 A77 1.80728 0.00053 0.00051 0.00816 0.00867 1.81595 A78 2.06751 0.00061 0.00084 0.01600 0.01445 2.08197 A79 1.89901 0.00009 -0.00027 -0.01077 -0.01243 1.88659 A80 1.92535 0.00064 0.00007 0.00199 0.00276 1.92811 A81 1.88767 -0.00006 0.00041 0.00692 0.00743 1.89509 A82 1.95896 -0.00069 -0.00033 -0.00422 -0.00414 1.95482 A83 1.88986 0.00018 0.00090 0.00971 0.01100 1.90086 A84 1.90137 -0.00015 -0.00075 -0.00301 -0.00400 1.89737 A85 1.91026 0.00024 0.00089 0.00516 0.00550 1.91575 A86 1.97333 0.00005 -0.00054 -0.00204 -0.00228 1.97105 A87 1.91094 -0.00000 -0.00007 -0.00011 -0.00018 1.91076 A88 1.87294 -0.00029 0.00045 0.00016 0.00086 1.87380 A89 1.88503 -0.00011 -0.00005 -0.00213 -0.00208 1.88295 A90 1.90910 0.00010 -0.00065 -0.00106 -0.00182 1.90728 A91 1.90286 -0.00022 0.00024 0.00046 0.00070 1.90356 A92 1.92308 -0.00016 0.00022 -0.00066 -0.00044 1.92263 A93 1.87150 0.00074 -0.00002 0.00664 0.00662 1.87812 A94 1.94951 -0.00001 -0.00023 -0.00449 -0.00472 1.94479 A95 1.95423 -0.00030 -0.00038 -0.00456 -0.00495 1.94928 A96 1.86092 -0.00001 0.00018 0.00308 0.00325 1.86416 A97 1.91053 -0.00018 0.00020 0.00068 0.00088 1.91141 A98 1.92290 -0.00063 0.00036 -0.00158 -0.00122 1.92168 A99 1.85119 0.00040 0.00034 0.00553 0.00586 1.85705 A100 1.95684 0.00023 0.00060 0.00880 0.00892 1.96576 A101 1.99032 -0.00008 -0.00007 -0.00368 -0.00350 1.98683 A102 1.79612 0.00008 -0.00004 0.00300 0.00306 1.79919 A103 1.95353 -0.00037 0.00053 -0.00095 -0.00047 1.95307 A104 1.86715 0.00012 -0.00066 -0.00414 -0.00450 1.86265 A105 1.88738 0.00008 -0.00052 -0.00340 -0.00406 1.88332 A106 1.89171 0.00039 0.00031 -0.00394 -0.00424 1.88747 A107 1.87410 0.00032 0.00030 0.00928 0.00976 1.88386 A108 1.90806 -0.00045 0.00012 -0.00407 -0.00382 1.90423 A109 1.95149 -0.00047 0.00061 0.00574 0.00683 1.95831 A110 1.90675 0.00014 -0.00043 -0.00217 -0.00275 1.90399 A111 1.93075 0.00007 -0.00089 -0.00488 -0.00584 1.92491 A112 1.83926 -0.00029 0.00031 0.00098 0.00129 1.84055 A113 1.89319 -0.00033 -0.00019 -0.00386 -0.00405 1.88914 A114 1.88556 -0.00013 -0.00022 -0.00218 -0.00240 1.88317 A115 1.91694 -0.00025 0.00099 0.00213 0.00235 1.91929 A116 1.98702 0.00027 -0.00067 -0.00182 -0.00226 1.98476 A117 1.91765 -0.00017 0.00009 -0.00261 -0.00235 1.91530 A118 1.85591 -0.00009 0.00035 0.00225 0.00291 1.85882 A119 1.86937 0.00031 -0.00026 0.00054 0.00048 1.86985 A120 1.91255 -0.00007 -0.00046 -0.00019 -0.00081 1.91174 A121 1.94473 0.00063 -0.00022 0.00182 0.00161 1.94634 A122 1.85645 -0.00024 0.00065 0.00239 0.00302 1.85947 A123 1.92136 0.00006 0.00033 0.00518 0.00550 1.92687 A124 2.00640 -0.00030 -0.00104 -0.00944 -0.01048 1.99592 A125 1.88334 -0.00031 0.00014 -0.00125 -0.00112 1.88222 A126 1.84879 0.00016 0.00019 0.00184 0.00200 1.85080 A127 1.86070 0.00017 -0.00003 0.00177 0.00174 1.86244 A128 1.89234 -0.00038 -0.00015 -0.00414 -0.00429 1.88805 A129 1.92537 -0.00047 -0.00007 -0.00471 -0.00479 1.92059 A130 1.92855 -0.00041 0.00001 -0.00321 -0.00320 1.92535 A131 1.86611 0.00029 0.00005 0.00076 0.00080 1.86692 D1 -2.95618 -0.00033 0.00098 -0.00219 -0.00115 -2.95733 D2 1.16191 0.00025 0.00078 -0.00128 -0.00048 1.16143 D3 -0.83282 0.00007 -0.00003 -0.00827 -0.00828 -0.84111 D4 -0.88968 -0.00006 0.00169 -0.00093 0.00084 -0.88884 D5 -3.05478 0.00052 0.00149 -0.00001 0.00151 -3.05327 D6 1.23368 0.00035 0.00068 -0.00701 -0.00629 1.22739 D7 1.22679 -0.00053 0.00202 -0.01128 -0.00923 1.21756 D8 -0.93831 0.00005 0.00183 -0.01036 -0.00856 -0.94687 D9 -2.93305 -0.00013 0.00102 -0.01736 -0.01636 -2.94940 D10 -1.42843 -0.00071 -0.00172 -0.11533 -0.11706 -1.54549 D11 2.70552 -0.00043 -0.00263 -0.11337 -0.11599 2.58953 D12 0.66268 -0.00012 -0.00365 -0.10782 -0.11149 0.55119 D13 0.94708 -0.00010 -0.00084 0.00408 0.00324 0.95032 D14 3.13034 -0.00018 -0.00132 0.00086 -0.00046 3.12988 D15 -1.10307 -0.00012 -0.00132 0.00220 0.00088 -1.10219 D16 3.06447 0.00028 -0.00228 0.00385 0.00160 3.06607 D17 -1.03545 0.00020 -0.00275 0.00063 -0.00211 -1.03756 D18 1.01433 0.00026 -0.00276 0.00197 -0.00077 1.01356 D19 -1.16766 -0.00001 -0.00075 0.00794 0.00719 -1.16047 D20 1.01560 -0.00008 -0.00122 0.00472 0.00349 1.01909 D21 3.06538 -0.00003 -0.00123 0.00606 0.00483 3.07021 D22 3.06069 0.00028 -0.00514 -0.02515 -0.03033 3.03036 D23 0.85370 -0.00043 -0.00367 -0.01713 -0.02080 0.83291 D24 -1.19377 0.00027 -0.00434 -0.00809 -0.01241 -1.20618 D25 -1.07453 0.00115 -0.00607 -0.01942 -0.02554 -1.10007 D26 3.00166 0.00044 -0.00459 -0.01141 -0.01600 2.98566 D27 0.95419 0.00114 -0.00526 -0.00237 -0.00762 0.94658 D28 0.96001 0.00054 -0.00510 -0.01940 -0.02449 0.93552 D29 -1.24698 -0.00017 -0.00362 -0.01138 -0.01496 -1.26194 D30 2.98874 0.00054 -0.00429 -0.00234 -0.00657 2.98216 D31 1.51609 0.00065 0.00252 0.04462 0.04710 1.56320 D32 -0.65964 -0.00033 0.00209 0.03381 0.03592 -0.62372 D33 -2.74440 0.00011 0.00276 0.04216 0.04495 -2.69946 D34 -1.97336 0.00051 0.00572 0.13135 0.13643 -1.83693 D35 2.21961 0.00095 0.00506 0.13485 0.14048 2.36009 D36 0.08601 0.00041 0.00549 0.13066 0.13621 0.22222 D37 -0.99384 -0.00026 0.00174 0.00066 0.00239 -0.99146 D38 1.12889 0.00002 0.00151 0.00114 0.00263 1.13152 D39 -3.13373 0.00015 0.00147 0.00276 0.00422 -3.12951 D40 3.08171 -0.00031 0.00235 0.00497 0.00732 3.08903 D41 -1.07874 -0.00004 0.00212 0.00545 0.00756 -1.07118 D42 0.94182 0.00010 0.00208 0.00707 0.00915 0.95097 D43 1.03275 -0.00015 0.00255 0.00684 0.00939 1.04214 D44 -3.12769 0.00012 0.00233 0.00732 0.00963 -3.11807 D45 -1.10713 0.00026 0.00229 0.00894 0.01122 -1.09591 D46 0.86810 0.00004 -0.00001 0.00371 0.00374 0.87184 D47 -1.11451 0.00003 -0.00032 0.00158 0.00129 -1.11322 D48 3.03565 0.00010 -0.00037 -0.00004 -0.00045 3.03520 D49 1.05304 0.00008 -0.00068 -0.00218 -0.00289 1.05015 D50 -1.17890 -0.00007 -0.00043 -0.00172 -0.00216 -1.18106 D51 3.12168 -0.00009 -0.00075 -0.00386 -0.00461 3.11707 D52 -0.12477 0.00154 0.00290 0.10538 0.10840 -0.01637 D53 2.11988 0.00121 0.00226 0.09892 0.10111 2.22099 D54 -2.16354 0.00078 0.00292 0.09119 0.09407 -2.06947 D55 -0.88690 0.00024 0.00340 0.02145 0.02488 -0.86203 D56 -3.08837 0.00039 0.00237 0.02351 0.02588 -3.06250 D57 1.18822 0.00034 0.00252 0.02204 0.02453 1.21275 D58 3.13072 -0.00036 0.00447 0.01772 0.02222 -3.13025 D59 0.92924 -0.00021 0.00343 0.01978 0.02322 0.95246 D60 -1.07735 -0.00026 0.00359 0.01831 0.02187 -1.05548 D61 1.15203 0.00020 0.00349 0.01720 0.02070 1.17273 D62 -1.04944 0.00035 0.00246 0.01926 0.02170 -1.02774 D63 -3.05603 0.00030 0.00262 0.01779 0.02036 -3.03567 D64 -2.96791 0.00044 0.00488 0.07632 0.08134 -2.88656 D65 -0.87085 0.00003 0.00528 0.06913 0.07452 -0.79633 D66 1.24629 0.00027 0.00540 0.07350 0.07879 1.32508 D67 1.85243 -0.00039 -0.00533 -0.09478 -0.10005 1.75238 D68 -0.28655 -0.00012 -0.00657 -0.09581 -0.10241 -0.38896 D69 -2.37962 -0.00043 -0.00587 -0.10010 -0.10615 -2.48577 D70 -0.17613 -0.00039 -0.00561 -0.09056 -0.09601 -0.27214 D71 -2.31512 -0.00012 -0.00684 -0.09160 -0.09837 -2.41349 D72 1.87500 -0.00043 -0.00615 -0.09588 -0.10211 1.77288 D73 -2.29109 -0.00012 -0.00588 -0.09121 -0.09680 -2.38789 D74 1.85311 0.00016 -0.00711 -0.09224 -0.09916 1.75395 D75 -0.23996 -0.00015 -0.00641 -0.09653 -0.10290 -0.34286 D76 0.97126 0.00046 -0.00238 -0.00975 -0.01222 0.95904 D77 3.13395 -0.00011 -0.00101 -0.01150 -0.01256 3.12139 D78 -1.06850 0.00007 -0.00156 -0.00875 -0.01035 -1.07884 D79 -1.15669 0.00045 -0.00227 -0.00810 -0.01042 -1.16710 D80 1.00600 -0.00012 -0.00090 -0.00985 -0.01075 0.99524 D81 3.08674 0.00006 -0.00145 -0.00710 -0.00854 3.07820 D82 3.10053 0.00039 -0.00224 -0.00891 -0.01121 3.08933 D83 -1.01997 -0.00017 -0.00087 -0.01066 -0.01154 -1.03151 D84 1.06077 0.00000 -0.00142 -0.00791 -0.00933 1.05144 D85 2.58375 0.00048 -0.00581 0.00019 -0.00458 2.57917 D86 -1.64037 -0.00015 -0.00354 -0.00210 -0.00652 -1.64689 D87 0.53889 0.00088 -0.00537 -0.00056 -0.00608 0.53281 D88 -3.04753 0.00013 -0.00087 -0.01875 -0.01962 -3.06715 D89 1.22539 0.00015 -0.00054 -0.01561 -0.01615 1.20924 D90 1.06362 -0.00027 -0.00313 -0.02721 -0.03032 1.03329 D91 -0.94665 -0.00025 -0.00280 -0.02406 -0.02685 -0.97351 D92 -1.04568 -0.00004 -0.00186 -0.02513 -0.02699 -1.07267 D93 -3.05595 -0.00002 -0.00152 -0.02198 -0.02352 -3.07947 D94 1.02266 -0.00006 -0.00047 0.00611 0.00498 1.02765 D95 -1.18856 -0.00045 -0.00144 0.00411 0.00223 -1.18633 D96 3.04801 0.00008 -0.00133 0.00678 0.00499 3.05300 D97 1.04193 0.00017 0.00161 0.04688 0.04821 1.09014 D98 -3.02014 -0.00009 0.00134 0.04052 0.04172 -2.97843 D99 -1.00098 0.00002 0.00121 0.04306 0.04422 -0.95675 D100 -3.09087 0.00024 0.00294 0.05018 0.05293 -3.03795 D101 -0.86976 -0.00002 0.00267 0.04381 0.04643 -0.82333 D102 1.14941 0.00009 0.00254 0.04635 0.04894 1.19835 D103 -0.99244 -0.00004 0.00267 0.05139 0.05403 -0.93841 D104 1.22867 -0.00030 0.00240 0.04502 0.04754 1.27621 D105 -3.03534 -0.00019 0.00227 0.04757 0.05005 -2.98530 D106 2.70998 -0.00015 -0.00168 -0.02999 -0.03212 2.67785 D107 0.57300 -0.00014 -0.00284 -0.02941 -0.03180 0.54120 D108 -1.51072 0.00028 -0.00273 -0.02762 -0.03034 -1.54106 D109 2.68334 -0.00090 -0.00644 -0.13204 -0.13852 2.54483 D110 0.59740 -0.00074 -0.00677 -0.11032 -0.11720 0.48020 D111 -1.53682 -0.00071 -0.00654 -0.11559 -0.12187 -1.65869 D112 -1.46435 0.00105 0.00260 0.10219 0.10479 -1.35956 D113 0.69169 0.00066 0.00205 0.09100 0.09318 0.78488 D114 2.76959 0.00082 0.00144 0.09269 0.09446 2.86405 D115 0.50639 0.00020 0.00520 0.10058 0.10572 0.61211 D116 2.66244 -0.00019 0.00465 0.08940 0.09410 2.75654 D117 -1.54285 -0.00003 0.00404 0.09109 0.09538 -1.44747 D118 2.63288 -0.00014 0.00453 0.09678 0.10095 2.73383 D119 -1.49425 -0.00052 0.00398 0.08560 0.08933 -1.40492 D120 0.58364 -0.00037 0.00337 0.08729 0.09061 0.67426 D121 -0.07168 0.00010 -0.00320 -0.04640 -0.04972 -0.12140 D122 2.01506 -0.00007 -0.00236 -0.04395 -0.04632 1.96874 D123 -2.13481 0.00009 -0.00363 -0.04680 -0.05034 -2.18515 D124 2.16495 -0.00019 -0.00248 -0.05120 -0.05384 2.11110 D125 -2.03150 -0.00036 -0.00164 -0.04876 -0.05044 -2.08195 D126 0.10182 -0.00020 -0.00291 -0.05160 -0.05447 0.04735 D127 -2.05196 -0.00012 -0.00285 -0.05052 -0.05353 -2.10549 D128 0.03478 -0.00029 -0.00201 -0.04807 -0.05013 -0.01535 D129 2.16810 -0.00012 -0.00328 -0.05092 -0.05415 2.11394 D130 -0.98063 0.00004 -0.00264 0.00082 -0.00199 -0.98262 D131 1.16471 -0.00022 -0.00262 -0.00491 -0.00771 1.15700 D132 -3.09975 0.00009 -0.00230 0.00209 -0.00038 -3.10012 D133 3.07809 0.00040 -0.00340 0.00385 0.00065 3.07875 D134 -1.05975 0.00014 -0.00339 -0.00188 -0.00506 -1.06481 D135 0.95898 0.00045 -0.00306 0.00513 0.00227 0.96125 D136 1.01718 -0.00005 -0.00262 0.00216 -0.00049 1.01669 D137 -3.12067 -0.00031 -0.00261 -0.00356 -0.00620 -3.12687 D138 -1.10194 0.00000 -0.00228 0.00344 0.00113 -1.10081 D139 -0.90061 -0.00011 0.00307 0.02714 0.03066 -0.86995 D140 -3.04808 -0.00013 0.00292 0.02642 0.02959 -3.01850 D141 1.17861 -0.00004 0.00348 0.02870 0.03235 1.21096 D142 -3.05072 -0.00010 0.00296 0.02846 0.03161 -3.01910 D143 1.08499 -0.00012 0.00280 0.02774 0.03054 1.11553 D144 -0.97150 -0.00003 0.00336 0.03001 0.03330 -0.93820 D145 1.13991 -0.00002 0.00342 0.03044 0.03401 1.17392 D146 -1.00756 -0.00004 0.00327 0.02972 0.03293 -0.97463 D147 -3.06406 0.00005 0.00382 0.03200 0.03570 -3.02836 D148 2.92124 0.00011 0.00242 0.02868 0.03127 2.95252 D149 -1.33270 0.00012 0.00315 0.03486 0.03818 -1.29452 D150 -1.20191 0.00010 0.00219 0.02052 0.02253 -1.17938 D151 0.82733 0.00011 0.00292 0.02670 0.02943 0.85677 D152 0.89700 0.00004 0.00214 0.02228 0.02444 0.92144 D153 2.92624 0.00006 0.00287 0.02846 0.03134 2.95758 D154 -1.01981 0.00041 0.00303 0.04482 0.04852 -0.97129 D155 1.22314 0.00002 0.00424 0.04813 0.05279 1.27594 D156 -3.02028 0.00012 0.00356 0.04413 0.04812 -2.97216 D157 -1.19847 -0.00009 0.00010 -0.03799 -0.03712 -1.23559 D158 2.97372 0.00006 -0.00100 -0.04797 -0.04854 2.92519 D159 0.87835 0.00005 -0.00018 -0.04525 -0.04506 0.83329 D160 2.94886 -0.00050 0.00043 -0.03018 -0.02934 2.91951 D161 0.83787 -0.00035 -0.00066 -0.04015 -0.04076 0.79711 D162 -1.25751 -0.00036 0.00016 -0.03744 -0.03728 -1.29479 D163 0.84938 -0.00001 0.00094 -0.03028 -0.02909 0.82028 D164 -1.26162 0.00014 -0.00015 -0.04026 -0.04050 -1.30212 D165 2.92619 0.00013 0.00067 -0.03754 -0.03702 2.88917 D166 -2.78383 0.00001 0.00495 0.05468 0.06007 -2.72376 D167 -0.66297 0.00010 0.00440 0.03942 0.04334 -0.61963 D168 1.42982 -0.00021 0.00486 0.04690 0.05181 1.48163 D169 1.12767 0.00000 -0.00041 0.00245 0.00221 1.12989 D170 -3.04745 0.00013 0.00068 0.00776 0.00826 -3.03919 D171 -1.00667 -0.00010 0.00054 0.00477 0.00531 -1.00136 D172 -3.12435 -0.00041 -0.00030 -0.01568 -0.01598 -3.14033 D173 1.02940 -0.00005 -0.00060 -0.01222 -0.01281 1.01659 D174 -1.05637 0.00018 -0.00041 -0.00994 -0.01036 -1.06673 D175 0.24629 -0.00024 0.00272 0.02676 0.02950 0.27579 D176 -1.83240 -0.00013 0.00201 0.02357 0.02561 -1.80679 D177 2.29833 -0.00011 0.00305 0.02714 0.03009 2.32841 D178 -2.01589 -0.00000 0.00186 0.02510 0.02703 -1.98886 D179 2.18860 0.00011 0.00116 0.02191 0.02315 2.21174 D180 0.03614 0.00012 0.00219 0.02547 0.02762 0.06376 D181 2.20286 0.00003 0.00261 0.03235 0.03500 2.23786 D182 0.12417 0.00014 0.00190 0.02916 0.03112 0.15528 D183 -2.02829 0.00016 0.00293 0.03272 0.03559 -1.99270 D184 0.81070 0.00020 -0.00193 0.01027 0.00857 0.81928 D185 3.00967 0.00007 -0.00292 0.00128 -0.00142 3.00825 D186 -1.27814 0.00015 -0.00219 0.00724 0.00528 -1.27286 D187 3.05534 0.00012 -0.00069 0.01853 0.01760 3.07294 D188 -1.02888 -0.00002 -0.00168 0.00954 0.00760 -1.02128 D189 0.96649 0.00006 -0.00095 0.01550 0.01430 0.98079 D190 -1.17548 0.00010 -0.00151 0.01078 0.00930 -1.16618 D191 1.02349 -0.00004 -0.00250 0.00179 -0.00069 1.02279 D192 3.01886 0.00005 -0.00177 0.00775 0.00601 3.02486 D193 0.78370 -0.00027 -0.00381 -0.02977 -0.03376 0.74994 D194 2.94117 -0.00014 -0.00383 -0.02930 -0.03328 2.90789 D195 -1.29816 -0.00011 -0.00432 -0.02814 -0.03253 -1.33069 D196 2.84610 0.00010 -0.00287 -0.01746 -0.02037 2.82572 D197 -1.27962 0.00023 -0.00289 -0.01700 -0.01990 -1.29952 D198 0.76424 0.00026 -0.00338 -0.01584 -0.01914 0.74509 D199 -1.29394 -0.00003 -0.00388 -0.02132 -0.02515 -1.31909 D200 0.86352 0.00010 -0.00390 -0.02085 -0.02467 0.83885 D201 2.90738 0.00013 -0.00439 -0.01969 -0.02392 2.88346 D202 -3.10266 0.00043 0.00012 0.02091 0.02090 -3.08177 D203 1.10764 0.00002 -0.00080 0.01658 0.01587 1.12351 D204 -1.02178 0.00012 -0.00006 0.01884 0.01882 -1.00296 D205 -1.26745 -0.00008 -0.00152 -0.02152 -0.02334 -1.29079 D206 2.90264 0.00013 -0.00259 -0.02465 -0.02692 2.87572 D207 0.88778 -0.00015 -0.00224 -0.02639 -0.02864 0.85914 D208 3.03463 -0.00018 0.00030 -0.00477 -0.00446 3.03017 D209 0.97484 0.00000 0.00026 -0.00080 -0.00054 0.97430 D210 0.92106 -0.00014 0.00038 -0.00238 -0.00200 0.91906 D211 -1.13873 0.00005 0.00034 0.00158 0.00193 -1.13680 D212 -1.13733 0.00007 0.00067 0.00195 0.00261 -1.13472 D213 3.08607 0.00026 0.00063 0.00591 0.00653 3.09260 Item Value Threshold Converged? Maximum Force 0.002323 0.002500 YES RMS Force 0.000428 0.001667 YES Maximum Displacement 1.159126 0.010000 NO RMS Displacement 0.207297 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153000 1.532998 0.120681 2 6 0 -0.157440 0.744881 0.314136 3 8 0 2.115536 0.739546 -0.570835 4 6 0 0.980223 2.807056 -0.721390 5 6 0 -1.317023 1.621608 0.818341 6 8 0 0.072352 -0.359812 1.206744 7 6 0 2.961351 -0.082385 0.160840 8 6 0 -0.119166 3.676492 -0.110762 9 7 0 2.220617 3.565685 -0.893521 10 8 0 -2.595069 0.992025 0.885888 11 6 0 -1.465916 2.941156 0.021118 12 8 0 4.232558 0.584406 0.138631 13 6 0 3.069970 -1.499617 -0.492874 14 6 0 -2.832906 -0.339323 0.506709 15 7 0 -2.518014 3.762576 0.631665 16 6 0 5.367576 -0.174651 0.535171 17 6 0 4.376002 -1.603424 -1.300976 18 8 0 1.965327 -1.777239 -1.314193 19 8 0 -3.876985 -0.732934 1.397549 20 6 0 -3.318023 -0.419819 -0.962405 21 6 0 5.566559 -1.443599 -0.355303 22 6 0 5.362361 -0.536079 2.022273 23 7 0 4.355581 -2.843130 -2.082440 24 6 0 -4.873053 -1.642170 0.944023 25 6 0 -4.787795 -0.027336 -0.996928 26 8 0 -2.528717 0.410544 -1.789756 27 8 0 6.741772 -1.379591 -1.158345 28 8 0 5.263487 0.650557 2.785853 29 6 0 -5.593932 -1.147362 -0.346956 30 6 0 -4.374010 -3.093300 0.803424 31 8 0 -5.155326 0.180551 -2.360268 32 8 0 -6.900833 -0.621670 -0.109685 33 7 0 -3.621729 -3.516209 1.978303 34 1 0 1.544557 1.821066 1.110920 35 1 0 -0.421528 0.302705 -0.649059 36 1 0 0.661283 2.488360 -1.723526 37 1 0 -1.065630 1.903527 1.860709 38 1 0 -0.092537 -0.039155 2.108830 39 1 0 2.612459 -0.170993 1.194720 40 1 0 0.200705 4.022730 0.887152 41 1 0 -0.245117 4.577059 -0.723546 42 1 0 2.942410 2.914752 -1.205548 43 1 0 2.533286 3.898169 0.020521 44 1 0 -1.821014 2.651461 -0.974208 45 1 0 3.116221 -2.232203 0.337885 46 1 0 -1.958016 -0.976046 0.667792 47 1 0 -2.654267 4.593475 0.056876 48 1 0 -2.198294 4.102133 1.540446 49 1 0 6.211275 0.498446 0.350227 50 1 0 4.395162 -0.774060 -2.016186 51 1 0 2.311709 -2.417132 -1.970335 52 1 0 -3.218126 -1.462254 -1.308923 53 1 0 5.612347 -2.341968 0.287918 54 1 0 4.531718 -1.227286 2.242494 55 1 0 6.298627 -1.082932 2.236740 56 1 0 5.122852 -2.836249 -2.751028 57 1 0 4.512853 -3.645746 -1.471418 58 1 0 -5.617540 -1.617888 1.750580 59 1 0 -4.926656 0.896226 -0.420210 60 1 0 -3.088327 0.617145 -2.559586 61 1 0 7.511950 -1.372097 -0.569158 62 1 0 5.262785 0.402631 3.722837 63 1 0 -5.654682 -1.969581 -1.077499 64 1 0 -5.266481 -3.714257 0.583720 65 1 0 -3.715901 -3.188612 -0.069487 66 1 0 -6.077757 0.482589 -2.357701 67 1 0 -7.496861 -1.364110 0.073123 68 1 0 -3.394110 -4.505470 1.909113 69 1 0 -4.184038 -3.398720 2.819398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2050359 0.0617697 0.0552726 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3995.5795052708 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.87567124 A.U. after 12 cycles Convg = 0.4217D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003683828 RMS 0.000589369 Step number 10 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.28D-01 RLast= 7.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00137 0.00232 0.00235 0.00300 0.00362 Eigenvalues --- 0.00441 0.00459 0.00518 0.00566 0.00698 Eigenvalues --- 0.00719 0.00768 0.00787 0.00841 0.01119 Eigenvalues --- 0.01189 0.01271 0.01296 0.01301 0.01306 Eigenvalues --- 0.01370 0.01375 0.01430 0.01565 0.01871 Eigenvalues --- 0.02160 0.02866 0.02912 0.02993 0.03151 Eigenvalues --- 0.03244 0.03418 0.03698 0.03862 0.04119 Eigenvalues --- 0.04173 0.04247 0.04297 0.04326 0.04410 Eigenvalues --- 0.04493 0.04553 0.04568 0.04649 0.04659 Eigenvalues --- 0.04706 0.04745 0.04753 0.04788 0.04859 Eigenvalues --- 0.04932 0.05043 0.05083 0.05171 0.05193 Eigenvalues --- 0.05257 0.05321 0.05415 0.05492 0.05540 Eigenvalues --- 0.05651 0.05671 0.05788 0.05857 0.05962 Eigenvalues --- 0.06052 0.06112 0.06393 0.06418 0.06637 Eigenvalues --- 0.06713 0.06797 0.06854 0.06923 0.07103 Eigenvalues --- 0.07135 0.07268 0.07492 0.07594 0.08361 Eigenvalues --- 0.09071 0.09266 0.09872 0.10025 0.10427 Eigenvalues --- 0.10615 0.11140 0.11730 0.12301 0.12523 Eigenvalues --- 0.12778 0.12978 0.13702 0.14742 0.15708 Eigenvalues --- 0.15850 0.15907 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16011 0.16071 0.16143 Eigenvalues --- 0.16166 0.17191 0.17373 0.17605 0.17659 Eigenvalues --- 0.17997 0.18283 0.18890 0.19011 0.19347 Eigenvalues --- 0.19615 0.20064 0.20142 0.20913 0.21098 Eigenvalues --- 0.21936 0.22421 0.24065 0.24946 0.25411 Eigenvalues --- 0.25726 0.25868 0.26085 0.26162 0.26599 Eigenvalues --- 0.26633 0.26906 0.27059 0.27189 0.27318 Eigenvalues --- 0.27497 0.27595 0.27723 0.29575 0.33145 Eigenvalues --- 0.33997 0.34028 0.34165 0.34174 0.34260 Eigenvalues --- 0.34282 0.34300 0.34326 0.34341 0.34377 Eigenvalues --- 0.34408 0.34423 0.34429 0.34456 0.34516 Eigenvalues --- 0.34578 0.34674 0.34686 0.34888 0.35069 Eigenvalues --- 0.35204 0.35295 0.35628 0.35701 0.35811 Eigenvalues --- 0.36107 0.36706 0.37270 0.37453 0.37822 Eigenvalues --- 0.38450 0.39514 0.40963 0.41048 0.41097 Eigenvalues --- 0.41292 0.41870 0.41995 0.42361 0.43048 Eigenvalues --- 0.43898 0.43925 0.43957 0.44014 0.44056 Eigenvalues --- 0.44118 0.44144 0.44189 0.46488 0.51224 Eigenvalues --- 0.51388 0.51431 0.51493 0.51597 0.51675 Eigenvalues --- 0.518451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.875 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.83493 0.16507 Cosine: 0.875 > 0.500 Length: 1.144 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.18795333 RMS(Int)= 0.00552484 Iteration 2 RMS(Cart)= 0.01319113 RMS(Int)= 0.00015783 Iteration 3 RMS(Cart)= 0.00009198 RMS(Int)= 0.00015491 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015491 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91276 -0.00189 -0.00045 -0.00183 -0.00230 2.91046 R2 2.69525 -0.00073 -0.00108 0.00356 0.00248 2.69774 R3 2.90438 0.00071 0.00081 -0.00162 -0.00080 2.90358 R4 2.08459 0.00028 0.00043 -0.00132 -0.00090 2.08370 R5 2.90767 0.00141 0.00064 -0.00204 -0.00141 2.90625 R6 2.71878 0.00007 -0.00031 0.00143 0.00112 2.71990 R7 2.06405 0.00028 0.00055 -0.00096 -0.00040 2.06365 R8 2.62279 -0.00181 -0.00041 -0.00228 -0.00269 2.62010 R9 2.88914 -0.00085 -0.00062 0.00227 0.00166 2.89080 R10 2.76684 0.00028 -0.00020 0.00173 0.00153 2.76837 R11 2.07661 0.00004 0.00008 -0.00016 -0.00008 2.07652 R12 2.69532 0.00094 -0.00073 0.00482 0.00410 2.69942 R13 2.92690 -0.00114 -0.00018 -0.00406 -0.00425 2.92265 R14 2.09513 0.00050 -0.00009 0.00191 0.00182 2.09695 R15 1.83583 -0.00020 -0.00013 0.00023 0.00010 1.83593 R16 2.71297 -0.00034 -0.00137 0.00629 0.00484 2.71781 R17 2.95649 -0.00143 0.00091 -0.00988 -0.00908 2.94741 R18 2.06878 0.00037 0.00011 -0.00056 -0.00045 2.06834 R19 2.91033 -0.00029 -0.00020 -0.00119 -0.00138 2.90896 R20 2.08558 0.00003 0.00008 -0.00020 -0.00012 2.08546 R21 2.07215 -0.00011 0.00003 -0.00048 -0.00044 2.07170 R22 1.92906 -0.00033 -0.00004 -0.00047 -0.00051 1.92855 R23 1.93065 -0.00005 0.00008 -0.00047 -0.00039 1.93026 R24 2.65426 0.00000 -0.00142 0.00574 0.00432 2.65858 R25 2.77372 0.00092 -0.00003 0.00303 0.00300 2.77672 R26 2.07069 -0.00036 -0.00044 0.00144 0.00100 2.07168 R27 2.68692 -0.00038 0.00017 -0.00241 -0.00220 2.68472 R28 2.90891 -0.00072 -0.00022 -0.00206 -0.00226 2.90664 R29 2.65362 0.00038 0.00111 -0.00517 -0.00406 2.64956 R30 2.09494 0.00017 -0.00026 0.00161 0.00135 2.09629 R31 2.69816 -0.00042 0.00070 -0.00595 -0.00543 2.69273 R32 2.92762 0.00142 0.00198 -0.00566 -0.00373 2.92389 R33 2.06733 -0.00099 -0.00023 -0.00148 -0.00170 2.06562 R34 1.92654 0.00004 -0.00009 0.00055 0.00046 1.92700 R35 1.93030 -0.00008 -0.00008 0.00026 0.00018 1.93048 R36 2.95352 -0.00116 -0.00039 -0.00117 -0.00146 2.95206 R37 2.89204 0.00025 0.00023 -0.00074 -0.00050 2.89154 R38 2.06931 0.00008 -0.00008 0.00056 0.00048 2.06979 R39 2.88904 -0.00010 -0.00002 0.00013 0.00014 2.88918 R40 2.76958 0.00025 0.00046 -0.00248 -0.00203 2.76755 R41 2.06986 -0.00012 -0.00017 0.00067 0.00050 2.07037 R42 1.85151 -0.00109 -0.00011 -0.00135 -0.00146 1.85006 R43 2.68883 -0.00119 -0.00104 0.00203 0.00086 2.68968 R44 2.87553 0.00053 0.00043 -0.00047 0.00007 2.87560 R45 2.67048 0.00119 -0.00024 0.00311 0.00287 2.67335 R46 2.08447 -0.00013 0.00049 -0.00251 -0.00202 2.08245 R47 2.69251 0.00133 0.00025 0.00146 0.00171 2.69422 R48 2.08975 0.00018 0.00023 -0.00048 -0.00025 2.08950 R49 2.67310 0.00109 -0.00014 0.00303 0.00290 2.67600 R50 2.08404 0.00011 0.00016 -0.00042 -0.00025 2.08379 R51 2.08867 -0.00018 0.00010 -0.00079 -0.00069 2.08798 R52 1.92322 0.00001 0.00003 -0.00023 -0.00021 1.92301 R53 1.92926 0.00027 0.00003 0.00033 0.00036 1.92962 R54 2.94647 -0.00003 0.00027 -0.00137 -0.00105 2.94542 R55 2.91201 -0.00044 -0.00055 0.00088 0.00033 2.91234 R56 2.07473 -0.00008 0.00006 -0.00066 -0.00060 2.07413 R57 2.88255 -0.00076 0.00032 -0.00423 -0.00372 2.87882 R58 2.69708 0.00013 0.00005 -0.00053 -0.00048 2.69659 R59 2.07427 0.00005 -0.00015 0.00100 0.00085 2.07512 R60 1.84041 -0.00043 -0.00017 -0.00002 -0.00019 1.84022 R61 1.83252 -0.00008 -0.00010 0.00024 0.00014 1.83266 R62 1.83158 -0.00022 -0.00014 0.00012 -0.00002 1.83156 R63 2.69949 0.00109 0.00013 0.00154 0.00166 2.70116 R64 2.08164 0.00004 0.00007 -0.00014 -0.00007 2.08157 R65 2.75480 0.00107 -0.00005 0.00271 0.00265 2.75746 R66 2.09612 0.00007 0.00027 -0.00101 -0.00075 2.09537 R67 2.07368 -0.00011 0.00018 -0.00082 -0.00064 2.07304 R68 1.83421 -0.00045 -0.00016 -0.00008 -0.00024 1.83397 R69 1.83205 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-0.00785 0.03590 0.02812 1.30433 D105 -2.98530 -0.00006 -0.00826 0.04185 0.03370 -2.95159 D106 2.67785 -0.00059 0.00530 -0.06419 -0.05918 2.61868 D107 0.54120 -0.00036 0.00525 -0.06275 -0.05720 0.48399 D108 -1.54106 -0.00029 0.00501 -0.05625 -0.05126 -1.59232 D109 2.54483 0.00074 0.02286 -0.13693 -0.11423 2.43060 D110 0.48020 -0.00031 0.01935 -0.11522 -0.09609 0.38411 D111 -1.65869 -0.00107 0.02012 -0.13690 -0.11676 -1.77545 D112 -1.35956 0.00027 -0.01730 0.09311 0.07573 -1.28383 D113 0.78488 0.00006 -0.01538 0.08023 0.06487 0.84974 D114 2.86405 0.00053 -0.01559 0.08194 0.06641 2.93046 D115 0.61211 -0.00058 -0.01745 0.08229 0.06470 0.67680 D116 2.75654 -0.00079 -0.01553 0.06940 0.05383 2.81037 D117 -1.44747 -0.00031 -0.01574 0.07112 0.05538 -1.39209 D118 2.73383 -0.00006 -0.01666 0.08868 0.07187 2.80570 D119 -1.40492 -0.00027 -0.01475 0.07580 0.06100 -1.34391 D120 0.67426 0.00020 -0.01496 0.07752 0.06255 0.73681 D121 -0.12140 -0.00009 0.00821 -0.06496 -0.05685 -0.17824 D122 1.96874 -0.00049 0.00765 -0.06289 -0.05528 1.91346 D123 -2.18515 -0.00001 0.00831 -0.06380 -0.05543 -2.24058 D124 2.11110 0.00005 0.00889 -0.06757 -0.05880 2.05230 D125 -2.08195 -0.00035 0.00833 -0.06551 -0.05723 -2.13917 D126 0.04735 0.00012 0.00899 -0.06641 -0.05738 -0.01003 D127 -2.10549 0.00010 0.00884 -0.06648 -0.05774 -2.16322 D128 -0.01535 -0.00030 0.00827 -0.06442 -0.05616 -0.07152 D129 2.11394 0.00018 0.00894 -0.06532 -0.05632 2.05762 D130 -0.98262 0.00015 0.00033 0.02051 0.02068 -0.96195 D131 1.15700 0.00006 0.00127 0.01360 0.01471 1.17171 D132 -3.10012 0.00013 0.00006 0.02114 0.02105 -3.07907 D133 3.07875 0.00022 -0.00011 0.02144 0.02150 3.10025 D134 -1.06481 0.00013 0.00084 0.01453 0.01554 -1.04928 D135 0.96125 0.00019 -0.00038 0.02207 0.02187 0.98312 D136 1.01669 -0.00013 0.00008 0.01640 0.01647 1.03316 D137 -3.12687 -0.00022 0.00102 0.00949 0.01050 -3.11637 D138 -1.10081 -0.00015 -0.00019 0.01704 0.01684 -1.08397 D139 -0.86995 -0.00009 -0.00506 0.04463 0.03983 -0.83011 D140 -3.01850 -0.00024 -0.00488 0.04141 0.03670 -2.98180 D141 1.21096 -0.00028 -0.00534 0.04405 0.03880 1.24976 D142 -3.01910 0.00030 -0.00522 0.05095 0.04583 -2.97327 D143 1.11553 0.00015 -0.00504 0.04773 0.04270 1.15823 D144 -0.93820 0.00011 -0.00550 0.05036 0.04480 -0.89340 D145 1.17392 -0.00004 -0.00561 0.04806 0.04250 1.21642 D146 -0.97463 -0.00020 -0.00544 0.04485 0.03937 -0.93527 D147 -3.02836 -0.00024 -0.00589 0.04748 0.04147 -2.98689 D148 2.95252 -0.00019 -0.00516 0.01622 0.01120 2.96372 D149 -1.29452 -0.00040 -0.00630 0.01870 0.01254 -1.28198 D150 -1.17938 0.00006 -0.00372 0.00582 0.00197 -1.17741 D151 0.85677 -0.00014 -0.00486 0.00830 0.00330 0.86007 D152 0.92144 -0.00004 -0.00403 0.01019 0.00615 0.92758 D153 2.95758 -0.00025 -0.00517 0.01267 0.00748 2.96506 D154 -0.97129 0.00036 -0.00801 0.07773 0.06986 -0.90143 D155 1.27594 0.00031 -0.00871 0.08591 0.07730 1.35323 D156 -2.97216 -0.00003 -0.00794 0.07347 0.06568 -2.90648 D157 -1.23559 0.00047 0.00613 -0.01770 -0.01137 -1.24696 D158 2.92519 0.00069 0.00801 -0.02023 -0.01211 2.91308 D159 0.83329 0.00045 0.00744 -0.01922 -0.01169 0.82160 D160 2.91951 0.00018 0.00484 -0.00747 -0.00254 2.91698 D161 0.79711 0.00040 0.00673 -0.01000 -0.00328 0.79383 D162 -1.29479 0.00016 0.00615 -0.00899 -0.00286 -1.29764 D163 0.82028 0.00013 0.00480 -0.00634 -0.00148 0.81880 D164 -1.30212 0.00035 0.00669 -0.00887 -0.00222 -1.30434 D165 2.88917 0.00011 0.00611 -0.00787 -0.00180 2.88737 D166 -2.72376 0.00015 -0.00991 0.05519 0.04536 -2.67840 D167 -0.61963 -0.00014 -0.00715 0.03924 0.03199 -0.58764 D168 1.48163 -0.00018 -0.00855 0.04554 0.03699 1.51862 D169 1.12989 0.00026 -0.00037 0.00242 0.00226 1.13215 D170 -3.03919 -0.00014 -0.00136 0.00872 0.00714 -3.03205 D171 -1.00136 -0.00011 -0.00088 0.00425 0.00338 -0.99798 D172 -3.14033 -0.00019 0.00264 -0.02117 -0.01853 3.12433 D173 1.01659 0.00014 0.00212 -0.01509 -0.01298 1.00361 D174 -1.06673 -0.00017 0.00171 -0.01471 -0.01299 -1.07972 D175 0.27579 -0.00047 -0.00487 -0.00346 -0.00832 0.26747 D176 -1.80679 -0.00004 -0.00423 -0.00801 -0.01220 -1.81899 D177 2.32841 -0.00015 -0.00497 0.00093 -0.00406 2.32435 D178 -1.98886 -0.00036 -0.00446 -0.00858 -0.01305 -2.00191 D179 2.21174 0.00007 -0.00382 -0.01312 -0.01693 2.19481 D180 0.06376 -0.00005 -0.00456 -0.00419 -0.00879 0.05496 D181 2.23786 -0.00037 -0.00578 0.00053 -0.00527 2.23259 D182 0.15528 0.00006 -0.00514 -0.00402 -0.00916 0.14613 D183 -1.99270 -0.00006 -0.00587 0.00492 -0.00102 -1.99372 D184 0.81928 -0.00043 -0.00142 0.02159 0.02035 0.83963 D185 3.00825 0.00010 0.00023 0.01601 0.01642 3.02467 D186 -1.27286 -0.00025 -0.00087 0.01888 0.01818 -1.25468 D187 3.07294 -0.00029 -0.00290 0.03732 0.03425 3.10718 D188 -1.02128 0.00024 -0.00125 0.03174 0.03032 -0.99095 D189 0.98079 -0.00011 -0.00236 0.03462 0.03208 1.01288 D190 -1.16618 -0.00003 -0.00154 0.03187 0.03033 -1.13585 D191 1.02279 0.00050 0.00011 0.02629 0.02640 1.04919 D192 3.02486 0.00015 -0.00099 0.02916 0.02816 3.05302 D193 0.74994 0.00008 0.00557 -0.02020 -0.01469 0.73525 D194 2.90789 0.00014 0.00549 -0.01762 -0.01218 2.89571 D195 -1.33069 0.00023 0.00537 -0.01892 -0.01358 -1.34426 D196 2.82572 -0.00013 0.00336 -0.01328 -0.00993 2.81579 D197 -1.29952 -0.00007 0.00328 -0.01069 -0.00742 -1.30694 D198 0.74509 0.00002 0.00316 -0.01199 -0.00882 0.73628 D199 -1.31909 0.00014 0.00415 -0.01642 -0.01226 -1.33135 D200 0.83885 0.00020 0.00407 -0.01383 -0.00975 0.82911 D201 2.88346 0.00029 0.00395 -0.01513 -0.01114 2.87232 D202 -3.08177 0.00067 -0.00345 0.03384 0.03034 -3.05142 D203 1.12351 -0.00013 -0.00262 0.02875 0.02616 1.14968 D204 -1.00296 0.00020 -0.00311 0.03131 0.02822 -0.97474 D205 -1.29079 -0.00012 0.00385 -0.01406 -0.01034 -1.30113 D206 2.87572 0.00045 0.00444 -0.02088 -0.01630 2.85941 D207 0.85914 -0.00008 0.00473 -0.02416 -0.01944 0.83970 D208 3.03017 -0.00012 0.00074 -0.00288 -0.00214 3.02803 D209 0.97430 -0.00003 0.00009 0.00189 0.00198 0.97628 D210 0.91906 0.00021 0.00033 0.00233 0.00266 0.92172 D211 -1.13680 0.00031 -0.00032 0.00710 0.00678 -1.13003 D212 -1.13472 -0.00016 -0.00043 0.00241 0.00198 -1.13274 D213 3.09260 -0.00007 -0.00108 0.00717 0.00609 3.09870 Item Value Threshold Converged? Maximum Force 0.003684 0.002500 NO RMS Force 0.000589 0.001667 YES Maximum Displacement 0.863393 0.010000 NO RMS Displacement 0.192028 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176750 1.398581 0.170581 2 6 0 -0.144956 0.617365 0.292433 3 8 0 2.139310 0.610601 -0.529814 4 6 0 1.037782 2.711518 -0.615388 5 6 0 -1.301914 1.479586 0.824628 6 8 0 0.055590 -0.537132 1.128214 7 6 0 2.997627 -0.196060 0.201599 8 6 0 -0.070975 3.561426 0.007858 9 7 0 2.286879 3.470275 -0.716107 10 8 0 -2.600438 0.884811 0.849223 11 6 0 -1.423112 2.829114 0.078933 12 8 0 4.205356 0.572596 0.339386 13 6 0 3.277002 -1.524807 -0.565897 14 6 0 -2.876191 -0.417046 0.392733 15 7 0 -2.488951 3.631666 0.694534 16 6 0 5.398021 -0.128728 0.661977 17 6 0 4.577061 -1.387059 -1.376278 18 8 0 2.205850 -1.873452 -1.400718 19 8 0 -3.862101 -0.861215 1.320698 20 6 0 -3.458853 -0.366036 -1.039716 21 6 0 5.748120 -1.210393 -0.409371 22 6 0 5.381268 -0.718592 2.073747 23 7 0 4.693467 -2.525179 -2.290587 24 6 0 -4.983676 -1.614761 0.873399 25 6 0 -4.888081 0.146375 -0.938159 26 8 0 -2.663116 0.460341 -1.867493 27 8 0 6.893079 -0.872680 -1.188921 28 8 0 5.113088 0.318939 2.999427 29 6 0 -5.744577 -0.946523 -0.311455 30 6 0 -4.657721 -3.093443 0.586376 31 8 0 -5.331785 0.488685 -2.250490 32 8 0 -6.975610 -0.329453 0.071874 33 7 0 -3.905318 -3.698292 1.680570 34 1 0 1.549391 1.637970 1.180363 35 1 0 -0.392988 0.238385 -0.701243 36 1 0 0.743403 2.447818 -1.640704 37 1 0 -1.055065 1.720933 1.879216 38 1 0 -0.141482 -0.269686 2.041181 39 1 0 2.583782 -0.402461 1.193616 40 1 0 0.230125 3.863189 1.025779 41 1 0 -0.184867 4.486540 -0.569259 42 1 0 3.014079 2.828474 -1.033567 43 1 0 2.573513 3.757595 0.221253 44 1 0 -1.751788 2.579024 -0.936583 45 1 0 3.434272 -2.316153 0.195420 46 1 0 -2.003438 -1.071891 0.458338 47 1 0 -2.594608 4.496170 0.164151 48 1 0 -2.197306 3.914566 1.631823 49 1 0 6.174372 0.643116 0.627538 50 1 0 4.497918 -0.484158 -1.991766 51 1 0 2.627617 -2.359322 -2.138619 52 1 0 -3.465031 -1.383741 -1.462336 53 1 0 5.920844 -2.180797 0.091718 54 1 0 4.626904 -1.520102 2.140466 55 1 0 6.364800 -1.185893 2.261170 56 1 0 5.455355 -2.358448 -2.944244 57 1 0 4.937187 -3.367959 -1.768107 58 1 0 -5.658887 -1.586782 1.738265 59 1 0 -4.903536 1.031623 -0.288595 60 1 0 -3.265615 0.789253 -2.558221 61 1 0 7.664966 -0.855189 -0.602065 62 1 0 5.090296 -0.073264 3.885455 63 1 0 -5.940627 -1.698325 -1.092289 64 1 0 -5.624930 -3.590288 0.369263 65 1 0 -4.056120 -3.185706 -0.326304 66 1 0 -6.210528 0.888830 -2.152717 67 1 0 -7.627016 -1.029598 0.231709 68 1 0 -3.797109 -4.696663 1.515661 69 1 0 -4.415652 -3.595777 2.556276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2139546 0.0591459 0.0538524 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3981.0809283940 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.87671697 A.U. after 12 cycles Convg = 0.3695D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004275758 RMS 0.000589749 Step number 11 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 6.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00099 0.00233 0.00235 0.00296 0.00355 Eigenvalues --- 0.00417 0.00456 0.00535 0.00538 0.00698 Eigenvalues --- 0.00718 0.00768 0.00783 0.00840 0.01072 Eigenvalues --- 0.01163 0.01288 0.01295 0.01301 0.01306 Eigenvalues --- 0.01374 0.01374 0.01417 0.01520 0.01868 Eigenvalues --- 0.02165 0.02794 0.02865 0.03002 0.03168 Eigenvalues --- 0.03238 0.03376 0.03699 0.03944 0.04136 Eigenvalues --- 0.04180 0.04252 0.04324 0.04338 0.04416 Eigenvalues --- 0.04447 0.04563 0.04575 0.04630 0.04704 Eigenvalues --- 0.04709 0.04746 0.04771 0.04787 0.04859 Eigenvalues --- 0.04915 0.05044 0.05115 0.05131 0.05149 Eigenvalues --- 0.05231 0.05304 0.05409 0.05491 0.05538 Eigenvalues --- 0.05622 0.05729 0.05775 0.05934 0.05956 Eigenvalues --- 0.06078 0.06206 0.06381 0.06498 0.06716 Eigenvalues --- 0.06723 0.06809 0.06874 0.06950 0.07150 Eigenvalues --- 0.07172 0.07436 0.07526 0.07787 0.08357 Eigenvalues --- 0.09059 0.09242 0.09925 0.10057 0.10445 Eigenvalues --- 0.10561 0.11134 0.11672 0.12393 0.12651 Eigenvalues --- 0.12947 0.13425 0.13733 0.14754 0.15741 Eigenvalues --- 0.15848 0.15880 0.15983 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16019 0.16050 0.16110 Eigenvalues --- 0.16140 0.16998 0.17488 0.17611 0.17915 Eigenvalues --- 0.18153 0.18486 0.18921 0.18962 0.19489 Eigenvalues --- 0.19901 0.19950 0.20530 0.20808 0.21065 Eigenvalues --- 0.21938 0.22457 0.24362 0.25127 0.25428 Eigenvalues --- 0.25722 0.25935 0.26077 0.26206 0.26325 Eigenvalues --- 0.26657 0.26870 0.27107 0.27201 0.27331 Eigenvalues --- 0.27385 0.27606 0.28357 0.31470 0.32205 Eigenvalues --- 0.34007 0.34064 0.34171 0.34175 0.34275 Eigenvalues --- 0.34291 0.34307 0.34330 0.34351 0.34378 Eigenvalues --- 0.34419 0.34423 0.34432 0.34460 0.34538 Eigenvalues --- 0.34583 0.34662 0.34678 0.34749 0.35108 Eigenvalues --- 0.35241 0.35418 0.35646 0.35686 0.36039 Eigenvalues --- 0.36240 0.36844 0.37165 0.37860 0.38446 Eigenvalues --- 0.38920 0.40342 0.40504 0.41012 0.41099 Eigenvalues --- 0.41329 0.41645 0.42015 0.42448 0.42824 Eigenvalues --- 0.43902 0.43934 0.43956 0.44014 0.44060 Eigenvalues --- 0.44118 0.44141 0.44210 0.46889 0.51238 Eigenvalues --- 0.51398 0.51421 0.51495 0.51571 0.51670 Eigenvalues --- 0.518011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.873 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.24036 -0.24036 Cosine: 0.873 > 0.500 Length: 1.145 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.20342202 RMS(Int)= 0.00901517 Iteration 2 RMS(Cart)= 0.04610174 RMS(Int)= 0.00059172 Iteration 3 RMS(Cart)= 0.00100621 RMS(Int)= 0.00042032 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00042032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91046 -0.00073 -0.00055 -0.00193 -0.00249 2.90797 R2 2.69774 -0.00065 0.00060 0.00257 0.00317 2.70091 R3 2.90358 0.00038 -0.00019 0.00268 0.00258 2.90616 R4 2.08370 -0.00009 -0.00022 -0.00131 -0.00153 2.08217 R5 2.90625 -0.00004 -0.00034 -0.00336 -0.00379 2.90246 R6 2.71990 -0.00087 0.00027 -0.00162 -0.00135 2.71855 R7 2.06365 0.00113 -0.00010 0.00351 0.00341 2.06706 R8 2.62010 -0.00077 -0.00065 -0.00260 -0.00325 2.61685 R9 2.89080 -0.00066 0.00040 0.00020 0.00069 2.89149 R10 2.76837 0.00004 0.00037 0.00092 0.00129 2.76965 R11 2.07652 0.00010 -0.00002 0.00024 0.00022 2.07675 R12 2.69942 -0.00231 0.00098 -0.00231 -0.00132 2.69809 R13 2.92265 0.00096 -0.00102 -0.00092 -0.00204 2.92061 R14 2.09695 -0.00023 0.00044 0.00090 0.00134 2.09829 R15 1.83593 -0.00046 0.00002 -0.00050 -0.00047 1.83546 R16 2.71781 0.00021 0.00116 0.00620 0.00716 2.72496 R17 2.94741 -0.00078 -0.00218 -0.01072 -0.01326 2.93415 R18 2.06834 0.00034 -0.00011 -0.00041 -0.00052 2.06782 R19 2.90896 0.00003 -0.00033 -0.00137 -0.00169 2.90726 R20 2.08546 0.00003 -0.00003 -0.00030 -0.00033 2.08514 R21 2.07170 0.00003 -0.00011 -0.00015 -0.00025 2.07145 R22 1.92855 0.00002 -0.00012 -0.00023 -0.00036 1.92819 R23 1.93026 0.00017 -0.00009 0.00021 0.00011 1.93037 R24 2.65858 0.00028 0.00104 0.00651 0.00755 2.66613 R25 2.77672 -0.00001 0.00072 0.00243 0.00315 2.77987 R26 2.07168 -0.00053 0.00024 -0.00102 -0.00078 2.07090 R27 2.68472 0.00000 -0.00053 -0.00100 -0.00138 2.68334 R28 2.90664 0.00013 -0.00054 -0.00160 -0.00215 2.90449 R29 2.64956 0.00153 -0.00098 0.00041 -0.00056 2.64900 R30 2.09629 -0.00014 0.00032 0.00015 0.00048 2.09677 R31 2.69273 0.00149 -0.00131 -0.00043 -0.00218 2.69055 R32 2.92389 -0.00034 -0.00090 -0.00660 -0.00753 2.91637 R33 2.06562 -0.00038 -0.00041 -0.00322 -0.00363 2.06199 R34 1.92700 -0.00010 0.00011 0.00028 0.00039 1.92739 R35 1.93048 -0.00008 0.00004 0.00003 0.00007 1.93056 R36 2.95206 -0.00117 -0.00035 -0.00409 -0.00413 2.94793 R37 2.89154 0.00081 -0.00012 0.00403 0.00391 2.89545 R38 2.06979 0.00007 0.00012 0.00059 0.00070 2.07049 R39 2.88918 0.00063 0.00003 0.00304 0.00319 2.89238 R40 2.76755 0.00110 -0.00049 0.00154 0.00105 2.76860 R41 2.07037 -0.00033 0.00012 -0.00056 -0.00044 2.06993 R42 1.85006 -0.00016 -0.00035 -0.00087 -0.00122 1.84883 R43 2.68968 -0.00074 0.00021 -0.00079 -0.00097 2.68871 R44 2.87560 0.00034 0.00002 0.00216 0.00237 2.87796 R45 2.67335 0.00059 0.00069 0.00326 0.00395 2.67730 R46 2.08245 0.00045 -0.00049 -0.00031 -0.00080 2.08165 R47 2.69422 0.00074 0.00041 0.00285 0.00326 2.69748 R48 2.08950 0.00021 -0.00006 0.00018 0.00012 2.08962 R49 2.67600 0.00059 0.00070 0.00360 0.00430 2.68030 R50 2.08379 0.00003 -0.00006 -0.00051 -0.00057 2.08322 R51 2.08798 -0.00012 -0.00017 -0.00130 -0.00146 2.08652 R52 1.92301 0.00009 -0.00005 0.00014 0.00009 1.92310 R53 1.92962 0.00003 0.00009 0.00032 0.00040 1.93002 R54 2.94542 -0.00001 -0.00025 0.00105 0.00092 2.94634 R55 2.91234 -0.00055 0.00008 -0.00113 -0.00105 2.91129 R56 2.07413 0.00031 -0.00014 0.00048 0.00033 2.07446 R57 2.87882 -0.00002 -0.00090 -0.00114 -0.00154 2.87729 R58 2.69659 0.00047 -0.00012 0.00093 0.00081 2.69741 R59 2.07512 -0.00032 0.00020 -0.00031 -0.00010 2.07502 R60 1.84022 -0.00029 -0.00004 -0.00039 -0.00044 1.83979 R61 1.83266 -0.00013 0.00003 0.00008 0.00011 1.83277 R62 1.83156 -0.00020 -0.00000 -0.00011 -0.00011 1.83145 R63 2.70116 0.00082 0.00040 0.00294 0.00334 2.70450 R64 2.08157 -0.00003 -0.00002 -0.00052 -0.00054 2.08103 R65 2.75746 0.00043 0.00064 0.00235 0.00299 2.76045 R66 2.09537 0.00036 -0.00018 0.00018 0.00000 2.09537 R67 2.07304 0.00024 -0.00015 0.00024 0.00008 2.07312 R68 1.83397 -0.00047 -0.00006 -0.00098 -0.00103 1.83294 R69 1.83224 -0.00019 0.00005 0.00002 0.00006 1.83230 R70 1.92312 0.00011 0.00009 0.00068 0.00077 1.92389 R71 1.92512 0.00020 0.00008 0.00083 0.00092 1.92604 A1 1.91502 -0.00057 -0.00325 -0.01194 -0.01511 1.89991 A2 1.97826 0.00092 -0.00020 -0.00243 -0.00278 1.97548 A3 1.90465 -0.00020 0.00129 0.00836 0.00966 1.91432 A4 1.85633 0.00021 0.00257 0.00919 0.01182 1.86815 A5 1.91906 -0.00022 0.00008 -0.00493 -0.00488 1.91418 A6 1.88967 -0.00014 -0.00044 0.00160 0.00116 1.89083 A7 1.96990 -0.00138 -0.00050 -0.01013 -0.01097 1.95893 A8 1.91053 -0.00009 -0.00037 0.00724 0.00703 1.91756 A9 1.87439 0.00100 -0.00074 0.00130 0.00063 1.87502 A10 1.93219 0.00144 -0.00026 0.00705 0.00696 1.93914 A11 1.91620 0.00022 0.00029 0.00203 0.00237 1.91857 A12 1.85632 -0.00119 0.00169 -0.00755 -0.00593 1.85039 A13 2.07114 -0.00340 -0.00148 -0.01429 -0.01577 2.05536 A14 1.90911 0.00004 -0.00039 0.00131 0.00083 1.90994 A15 1.98300 0.00005 0.00051 0.00287 0.00342 1.98642 A16 1.87179 -0.00022 0.00116 -0.00057 0.00060 1.87239 A17 1.93719 -0.00004 -0.00084 -0.00295 -0.00374 1.93345 A18 1.89580 0.00011 -0.00029 -0.00056 -0.00084 1.89496 A19 1.86352 0.00006 -0.00009 -0.00020 -0.00033 1.86320 A20 2.04471 -0.00428 0.00459 -0.01124 -0.00652 2.03819 A21 1.96200 0.00106 -0.00206 -0.00988 -0.01240 1.94960 A22 1.85820 0.00062 0.00034 0.00481 0.00526 1.86346 A23 1.87589 0.00291 -0.00351 0.00865 0.00527 1.88116 A24 1.85086 -0.00001 0.00138 0.00090 0.00214 1.85300 A25 1.86071 -0.00014 -0.00081 0.00918 0.00846 1.86918 A26 1.87193 0.00071 0.00026 0.00630 0.00657 1.87850 A27 1.83324 0.00092 0.00076 0.00936 0.01080 1.84404 A28 1.92511 -0.00079 -0.00296 -0.01389 -0.01605 1.90906 A29 1.93239 -0.00030 0.00056 -0.00045 -0.00019 1.93221 A30 1.93055 0.00003 -0.00019 -0.00056 -0.00336 1.92719 A31 1.90866 -0.00039 -0.00075 -0.00661 -0.00642 1.90223 A32 1.93165 0.00053 0.00248 0.01182 0.01484 1.94649 A33 1.97268 -0.00002 -0.00009 -0.00204 -0.00228 1.97040 A34 1.90706 0.00020 -0.00030 -0.00010 -0.00039 1.90667 A35 1.90674 -0.00036 0.00082 0.00144 0.00234 1.90908 A36 1.90408 0.00005 0.00034 0.00090 0.00128 1.90536 A37 1.91187 0.00020 -0.00129 -0.00116 -0.00240 1.90947 A38 1.85789 -0.00007 0.00056 0.00115 0.00168 1.85957 A39 1.87888 0.00019 -0.00034 -0.00093 -0.00127 1.87760 A40 1.89849 0.00026 -0.00022 -0.00105 -0.00127 1.89722 A41 1.83631 -0.00040 -0.00055 -0.00638 -0.00693 1.82937 A42 2.16263 -0.00105 0.00016 -0.00371 -0.00355 2.15908 A43 1.94823 -0.00106 0.00045 -0.01065 -0.01049 1.93774 A44 1.90862 0.00059 -0.00004 0.00748 0.00760 1.91621 A45 1.84530 0.00056 -0.00060 0.00565 0.00507 1.85037 A46 1.97867 0.00048 0.00037 0.00324 0.00375 1.98242 A47 1.90615 0.00013 -0.00070 -0.00098 -0.00163 1.90452 A48 1.87047 -0.00068 0.00043 -0.00437 -0.00402 1.86646 A49 2.05204 0.00060 0.00225 0.01137 0.01117 2.06321 A50 1.91172 -0.00048 -0.00127 -0.00969 -0.01318 1.89855 A51 1.94764 -0.00051 -0.00023 0.00110 0.00193 1.94957 A52 1.87069 0.00014 0.00177 0.00443 0.00639 1.87708 A53 1.93295 0.00105 0.00186 0.01553 0.01833 1.95128 A54 1.88141 -0.00003 -0.00197 -0.00586 -0.00746 1.87395 A55 1.91724 -0.00017 -0.00024 -0.00621 -0.00681 1.91042 A56 1.78519 0.00098 -0.00097 0.01911 0.01866 1.80385 A57 1.92165 0.00110 -0.00374 -0.01041 -0.01357 1.90808 A58 1.95886 -0.00144 0.00049 -0.01966 -0.01949 1.93937 A59 1.93118 -0.00044 0.00110 0.01193 0.01107 1.94225 A60 1.90351 0.00061 -0.00149 -0.00027 -0.00100 1.90251 A61 1.95626 -0.00068 0.00418 0.00124 0.00547 1.96173 A62 1.89684 0.00014 0.00074 0.00264 0.00338 1.90022 A63 1.90558 0.00044 -0.00081 0.00005 -0.00076 1.90481 A64 1.84629 -0.00025 -0.00012 -0.00139 -0.00151 1.84478 A65 1.95436 -0.00029 -0.00050 -0.00213 -0.00351 1.95085 A66 1.97209 0.00061 -0.00098 0.00008 -0.00038 1.97171 A67 1.81319 -0.00023 0.00006 -0.00180 -0.00160 1.81159 A68 1.94796 -0.00031 0.00154 0.00464 0.00612 1.95408 A69 1.88339 0.00028 0.00070 0.00356 0.00480 1.88819 A70 1.88434 -0.00006 -0.00088 -0.00479 -0.00592 1.87842 A71 1.90133 0.00056 -0.00112 -0.00170 -0.00424 1.89709 A72 1.90340 -0.00075 0.00035 0.00163 0.00268 1.90608 A73 1.88466 0.00001 0.00055 -0.00026 0.00045 1.88511 A74 2.00837 0.00048 -0.00142 0.00093 0.00025 2.00862 A75 1.89166 -0.00053 0.00108 -0.00239 -0.00124 1.89042 A76 1.87074 0.00019 0.00073 0.00175 0.00220 1.87294 A77 1.81631 0.00011 0.00009 0.00121 0.00130 1.81762 A78 2.10086 0.00066 0.00454 0.02438 0.02531 2.12617 A79 1.87864 0.00003 -0.00191 -0.00442 -0.00717 1.87148 A80 1.92747 -0.00099 -0.00015 -0.01164 -0.01138 1.91608 A81 1.90362 0.00004 0.00205 0.00628 0.00841 1.91203 A82 1.95051 0.00105 -0.00104 0.00299 0.00230 1.95280 A83 1.90849 -0.00058 0.00183 0.00268 0.00454 1.91303 A84 1.89465 0.00041 -0.00065 0.00429 0.00350 1.89815 A85 1.91992 -0.00008 0.00100 0.00279 0.00224 1.92216 A86 1.97246 0.00052 0.00034 0.00395 0.00491 1.97737 A87 1.90911 -0.00029 -0.00040 -0.00351 -0.00368 1.90543 A88 1.87203 -0.00064 -0.00043 -0.00611 -0.00592 1.86611 A89 1.88057 0.00025 -0.00057 0.00010 -0.00012 1.88045 A90 1.90734 0.00022 0.00001 0.00265 0.00238 1.90971 A91 1.89943 -0.00082 -0.00099 -0.00558 -0.00657 1.89286 A92 1.92146 0.00037 -0.00028 0.00241 0.00211 1.92357 A93 1.88578 -0.00020 0.00184 0.00396 0.00580 1.89157 A94 1.94276 0.00036 -0.00049 0.00066 0.00017 1.94293 A95 1.94719 0.00048 -0.00050 -0.00152 -0.00201 1.94517 A96 1.86636 -0.00018 0.00053 0.00038 0.00089 1.86725 A97 1.91049 0.00015 -0.00022 0.00011 -0.00011 1.91038 A98 1.91871 0.00037 -0.00071 -0.00071 -0.00142 1.91729 A99 1.86002 -0.00034 0.00071 -0.00011 0.00061 1.86062 A100 1.97861 0.00018 0.00309 0.01433 0.01607 1.99468 A101 1.98213 0.00007 -0.00113 -0.00687 -0.00751 1.97463 A102 1.79634 -0.00010 -0.00068 -0.00158 -0.00202 1.79432 A103 1.95307 -0.00064 -0.00000 -0.00484 -0.00427 1.94879 A104 1.86268 0.00034 0.00001 0.00296 0.00319 1.86587 A105 1.87688 0.00024 -0.00155 -0.00410 -0.00598 1.87090 A106 1.89013 0.00060 0.00064 0.00677 0.00695 1.89708 A107 1.88751 -0.00071 0.00088 -0.00411 -0.00301 1.88450 A108 1.90092 -0.00033 -0.00080 -0.00487 -0.00563 1.89529 A109 1.95585 -0.00003 -0.00059 -0.00626 -0.00653 1.94932 A110 1.90401 -0.00009 0.00000 0.00489 0.00486 1.90887 A111 1.92436 0.00055 -0.00013 0.00350 0.00329 1.92765 A112 1.83830 -0.00031 -0.00054 -0.00321 -0.00375 1.83455 A113 1.88871 0.00048 -0.00010 0.00162 0.00151 1.89022 A114 1.88132 0.00021 -0.00044 -0.00097 -0.00141 1.87990 A115 1.92392 -0.00020 0.00111 0.01184 0.01200 1.93592 A116 1.98412 0.00039 -0.00015 -0.00039 -0.00023 1.98389 A117 1.91043 -0.00019 -0.00117 -0.00745 -0.00848 1.90195 A118 1.85962 -0.00030 0.00019 -0.00130 -0.00088 1.85874 A119 1.87348 0.00014 0.00087 0.00041 0.00167 1.87515 A120 1.90865 0.00015 -0.00074 -0.00287 -0.00381 1.90484 A121 1.94670 0.00008 0.00009 0.00153 0.00162 1.94832 A122 1.85657 -0.00035 -0.00070 -0.00188 -0.00258 1.85399 A123 1.93011 -0.00035 0.00078 -0.00291 -0.00214 1.92797 A124 1.99421 0.00061 -0.00041 0.00350 0.00309 1.99730 A125 1.88203 -0.00001 -0.00005 -0.00109 -0.00114 1.88089 A126 1.85227 -0.00001 0.00035 0.00063 0.00098 1.85325 A127 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0.00015 -0.00293 -0.00265 -0.00576 2.88995 D195 -1.34426 0.00024 -0.00326 -0.00642 -0.00979 -1.35405 D196 2.81579 -0.00052 -0.00239 -0.01297 -0.01543 2.80037 D197 -1.30694 -0.00036 -0.00178 -0.00713 -0.00896 -1.31589 D198 0.73628 -0.00026 -0.00212 -0.01090 -0.01299 0.72329 D199 -1.33135 0.00009 -0.00295 -0.00928 -0.01223 -1.34358 D200 0.82911 0.00025 -0.00234 -0.00344 -0.00576 0.82334 D201 2.87232 0.00035 -0.00268 -0.00721 -0.00980 2.86253 D202 -3.05142 0.00046 0.00729 0.04431 0.05149 -2.99993 D203 1.14968 0.00020 0.00629 0.04239 0.04878 1.19846 D204 -0.97474 -0.00005 0.00678 0.03795 0.04474 -0.93000 D205 -1.30113 0.00001 -0.00248 0.00403 0.00116 -1.29996 D206 2.85941 0.00023 -0.00392 -0.00968 -0.01317 2.84624 D207 0.83970 0.00015 -0.00467 -0.00804 -0.01276 0.82694 D208 3.02803 0.00016 -0.00051 0.00576 0.00526 3.03329 D209 0.97628 0.00021 0.00048 0.01145 0.01192 0.98820 D210 0.92172 0.00011 0.00064 0.00453 0.00517 0.92689 D211 -1.13003 0.00016 0.00163 0.01021 0.01183 -1.11819 D212 -1.13274 -0.00024 0.00048 0.00238 0.00286 -1.12989 D213 3.09870 -0.00018 0.00146 0.00806 0.00952 3.10821 Item Value Threshold Converged? Maximum Force 0.004276 0.002500 NO RMS Force 0.000590 0.001667 YES Maximum Displacement 1.255483 0.010000 NO RMS Displacement 0.238277 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188774 1.167978 0.247576 2 6 0 -0.172010 0.449619 0.262434 3 8 0 2.119455 0.379144 -0.496975 4 6 0 1.135514 2.552127 -0.420520 5 6 0 -1.282181 1.319981 0.869913 6 8 0 -0.055904 -0.803212 0.959917 7 6 0 3.003523 -0.416251 0.212519 8 6 0 0.044283 3.395545 0.242126 9 7 0 2.417604 3.262260 -0.413653 10 8 0 -2.603690 0.779675 0.855455 11 6 0 -1.336551 2.717831 0.212875 12 8 0 4.088265 0.453338 0.595249 13 6 0 3.521334 -1.556514 -0.705358 14 6 0 -2.935540 -0.462020 0.273578 15 7 0 -2.399514 3.520590 0.837095 16 6 0 5.366476 -0.124714 0.815100 17 6 0 4.762646 -1.057496 -1.461973 18 8 0 2.525090 -2.009731 -1.581203 19 8 0 -3.877150 -1.012766 1.188558 20 6 0 -3.573834 -0.222872 -1.111011 21 6 0 5.899456 -0.851913 -0.457945 22 6 0 5.409304 -1.028632 2.051526 23 7 0 5.062256 -1.981252 -2.558955 24 6 0 -5.111205 -1.569449 0.750855 25 6 0 -4.954488 0.374657 -0.874074 26 8 0 -2.749806 0.638580 -1.876584 27 8 0 6.925358 -0.126006 -1.134839 28 8 0 4.964799 -0.279541 3.170903 29 6 0 -5.863936 -0.707327 -0.307939 30 6 0 -4.987943 -3.038690 0.304143 31 8 0 -5.439208 0.871830 -2.121212 32 8 0 -7.017526 -0.038008 0.211154 33 7 0 -4.271676 -3.843209 1.290829 34 1 0 1.552608 1.295076 1.279814 35 1 0 -0.420525 0.197077 -0.772432 36 1 0 0.865613 2.395804 -1.474297 37 1 0 -1.021772 1.471537 1.938617 38 1 0 -0.266520 -0.640484 1.894020 39 1 0 2.528834 -0.811995 1.115525 40 1 0 0.326568 3.597664 1.289489 41 1 0 -0.017139 4.369010 -0.258045 42 1 0 3.130063 2.615271 -0.752671 43 1 0 2.679784 3.455597 0.554520 44 1 0 -1.632521 2.550949 -0.828993 45 1 0 3.845876 -2.391587 -0.050796 46 1 0 -2.064660 -1.117438 0.222341 47 1 0 -2.431444 4.434364 0.385146 48 1 0 -2.153162 3.702697 1.811686 49 1 0 6.012886 0.737732 1.012093 50 1 0 4.519290 -0.087868 -1.909642 51 1 0 3.011238 -2.236594 -2.399360 52 1 0 -3.672676 -1.182855 -1.642144 53 1 0 6.281867 -1.849561 -0.172975 54 1 0 4.782755 -1.921595 1.892402 55 1 0 6.446244 -1.382389 2.188408 56 1 0 5.764456 -1.567472 -3.168330 57 1 0 5.468765 -2.841195 -2.187002 58 1 0 -5.720771 -1.557871 1.663744 59 1 0 -4.862338 1.190947 -0.145448 60 1 0 -3.360252 1.116834 -2.465204 61 1 0 7.698161 -0.074932 -0.551061 62 1 0 4.963327 -0.870279 3.939212 63 1 0 -6.168256 -1.354220 -1.145575 64 1 0 -6.019425 -3.385351 0.091168 65 1 0 -4.440612 -3.106628 -0.644186 66 1 0 -6.254236 1.360595 -1.927201 67 1 0 -7.720432 -0.695319 0.329514 68 1 0 -4.295715 -4.823815 1.018228 69 1 0 -4.735772 -3.778021 2.195907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2247263 0.0569705 0.0527583 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3973.8134473424 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.87771883 A.U. after 12 cycles Convg = 0.4308D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006040199 RMS 0.000608753 Step number 12 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 8.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00233 0.00235 0.00316 0.00345 Eigenvalues --- 0.00407 0.00467 0.00530 0.00570 0.00692 Eigenvalues --- 0.00718 0.00772 0.00808 0.00840 0.01038 Eigenvalues --- 0.01151 0.01255 0.01287 0.01301 0.01305 Eigenvalues --- 0.01371 0.01374 0.01408 0.01493 0.01898 Eigenvalues --- 0.02187 0.02717 0.02849 0.02973 0.03200 Eigenvalues --- 0.03251 0.03347 0.03705 0.03985 0.04129 Eigenvalues --- 0.04164 0.04252 0.04338 0.04378 0.04385 Eigenvalues --- 0.04436 0.04555 0.04588 0.04607 0.04721 Eigenvalues --- 0.04733 0.04763 0.04780 0.04810 0.04880 Eigenvalues --- 0.04906 0.05046 0.05095 0.05142 0.05186 Eigenvalues --- 0.05228 0.05389 0.05433 0.05500 0.05556 Eigenvalues --- 0.05604 0.05717 0.05803 0.05901 0.05948 Eigenvalues --- 0.06054 0.06238 0.06393 0.06544 0.06691 Eigenvalues --- 0.06741 0.06793 0.06897 0.07017 0.07165 Eigenvalues --- 0.07224 0.07407 0.07481 0.07682 0.08345 Eigenvalues --- 0.09033 0.09227 0.09906 0.10102 0.10487 Eigenvalues --- 0.10574 0.11120 0.11556 0.12419 0.12688 Eigenvalues --- 0.12980 0.13573 0.13688 0.14767 0.15617 Eigenvalues --- 0.15807 0.15890 0.15960 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16020 0.16058 0.16143 Eigenvalues --- 0.16167 0.16712 0.17397 0.17646 0.17842 Eigenvalues --- 0.18143 0.18569 0.18834 0.19040 0.19548 Eigenvalues --- 0.19856 0.19913 0.20175 0.20905 0.21429 Eigenvalues --- 0.21920 0.22529 0.24171 0.25109 0.25478 Eigenvalues --- 0.25682 0.25809 0.26101 0.26187 0.26513 Eigenvalues --- 0.26796 0.26894 0.27133 0.27264 0.27332 Eigenvalues --- 0.27350 0.27820 0.28443 0.31176 0.32406 Eigenvalues --- 0.34031 0.34129 0.34168 0.34174 0.34278 Eigenvalues --- 0.34287 0.34308 0.34330 0.34369 0.34377 Eigenvalues --- 0.34419 0.34422 0.34431 0.34461 0.34531 Eigenvalues --- 0.34584 0.34642 0.34704 0.34737 0.35106 Eigenvalues --- 0.35230 0.35426 0.35651 0.35768 0.36040 Eigenvalues --- 0.36213 0.36816 0.37417 0.37925 0.38424 Eigenvalues --- 0.38842 0.39705 0.40365 0.40990 0.41085 Eigenvalues --- 0.41476 0.41523 0.42039 0.42361 0.42805 Eigenvalues --- 0.43901 0.43932 0.43956 0.44017 0.44058 Eigenvalues --- 0.44122 0.44140 0.44195 0.49265 0.51218 Eigenvalues --- 0.51402 0.51443 0.51505 0.51662 0.51702 Eigenvalues --- 0.518741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.106 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.97098 0.02138 0.00764 Cosine: 0.976 > 0.840 Length: 1.026 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.14930685 RMS(Int)= 0.00334646 Iteration 2 RMS(Cart)= 0.00874659 RMS(Int)= 0.00010602 Iteration 3 RMS(Cart)= 0.00003816 RMS(Int)= 0.00010553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010553 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90797 -0.00019 0.00009 0.00114 0.00124 2.90921 R2 2.70091 0.00108 -0.00011 0.00431 0.00420 2.70511 R3 2.90616 -0.00014 -0.00007 0.00066 0.00062 2.90679 R4 2.08217 -0.00040 0.00005 -0.00139 -0.00134 2.08083 R5 2.90246 0.00154 0.00012 0.00463 0.00477 2.90723 R6 2.71855 -0.00144 0.00003 -0.00509 -0.00506 2.71349 R7 2.06706 0.00022 -0.00010 0.00391 0.00381 2.07087 R8 2.61685 0.00077 0.00011 0.00034 0.00046 2.61731 R9 2.89149 -0.00046 -0.00003 -0.00305 -0.00309 2.88840 R10 2.76965 -0.00027 -0.00005 0.00002 -0.00003 2.76963 R11 2.07675 0.00005 -0.00001 0.00039 0.00038 2.07713 R12 2.69809 -0.00035 0.00001 -0.00218 -0.00217 2.69592 R13 2.92061 0.00106 0.00009 0.00157 0.00164 2.92225 R14 2.09829 -0.00100 -0.00005 -0.00205 -0.00210 2.09619 R15 1.83546 -0.00022 0.00001 -0.00078 -0.00077 1.83469 R16 2.72496 0.00086 -0.00024 0.00583 0.00554 2.73051 R17 2.93415 -0.00013 0.00045 -0.01054 -0.01012 2.92402 R18 2.06782 0.00095 0.00002 0.00119 0.00121 2.06903 R19 2.90726 0.00085 0.00006 0.00012 0.00018 2.90744 R20 2.08514 0.00003 0.00001 -0.00008 -0.00007 2.08507 R21 2.07145 0.00017 0.00001 0.00027 0.00028 2.07173 R22 1.92819 0.00013 0.00001 0.00000 0.00002 1.92821 R23 1.93037 0.00019 -0.00000 0.00058 0.00058 1.93095 R24 2.66613 0.00100 -0.00025 0.00524 0.00499 2.67112 R25 2.77987 -0.00118 -0.00011 -0.00089 -0.00101 2.77886 R26 2.07090 -0.00039 0.00002 -0.00241 -0.00239 2.06851 R27 2.68334 0.00056 0.00006 0.00161 0.00166 2.68500 R28 2.90449 0.00066 0.00008 -0.00011 -0.00003 2.90446 R29 2.64900 0.00074 0.00005 0.00345 0.00349 2.65249 R30 2.09677 -0.00086 -0.00002 -0.00292 -0.00295 2.09382 R31 2.69055 -0.00064 0.00010 -0.00280 -0.00287 2.68768 R32 2.91637 0.00068 0.00025 -0.00251 -0.00239 2.91398 R33 2.06199 -0.00028 0.00012 -0.00357 -0.00346 2.05854 R34 1.92739 -0.00021 -0.00001 -0.00028 -0.00030 1.92709 R35 1.93056 -0.00007 -0.00000 -0.00017 -0.00018 1.93038 R36 2.94793 -0.00004 0.00013 -0.00354 -0.00336 2.94457 R37 2.89545 0.00029 -0.00011 0.00405 0.00394 2.89938 R38 2.07049 0.00010 -0.00002 0.00067 0.00064 2.07113 R39 2.89238 0.00109 -0.00009 0.00451 0.00446 2.89684 R40 2.76860 0.00078 -0.00002 0.00326 0.00325 2.77185 R41 2.06993 -0.00031 0.00001 -0.00129 -0.00128 2.06865 R42 1.84883 0.00054 0.00005 -0.00017 -0.00012 1.84871 R43 2.68871 -0.00003 0.00002 -0.00065 -0.00065 2.68806 R44 2.87796 -0.00063 -0.00007 -0.00241 -0.00239 2.87557 R45 2.67730 -0.00070 -0.00014 0.00086 0.00072 2.67802 R46 2.08165 0.00069 0.00004 0.00196 0.00200 2.08365 R47 2.69748 -0.00091 -0.00011 0.00060 0.00049 2.69797 R48 2.08962 0.00013 -0.00000 0.00072 0.00072 2.09034 R49 2.68030 -0.00044 -0.00015 0.00196 0.00181 2.68211 R50 2.08322 -0.00049 0.00002 -0.00165 -0.00163 2.08158 R51 2.08652 0.00013 0.00005 -0.00063 -0.00058 2.08594 R52 1.92310 0.00008 -0.00000 0.00031 0.00031 1.92342 R53 1.93002 -0.00023 -0.00001 -0.00017 -0.00018 1.92984 R54 2.94634 -0.00045 -0.00002 0.00226 0.00234 2.94868 R55 2.91129 -0.00032 0.00003 -0.00273 -0.00270 2.90859 R56 2.07446 0.00049 -0.00001 0.00155 0.00155 2.07601 R57 2.87729 -0.00074 0.00007 -0.00358 -0.00337 2.87392 R58 2.69741 0.00105 -0.00002 0.00293 0.00291 2.70031 R59 2.07502 -0.00043 -0.00000 -0.00132 -0.00133 2.07369 R60 1.83979 0.00009 0.00001 -0.00041 -0.00040 1.83939 R61 1.83277 -0.00013 -0.00000 -0.00023 -0.00023 1.83254 R62 1.83145 -0.00011 0.00000 -0.00041 -0.00041 1.83104 R63 2.70450 -0.00008 -0.00011 0.00227 0.00216 2.70666 R64 2.08103 -0.00009 0.00002 -0.00058 -0.00056 2.08046 R65 2.76045 -0.00064 -0.00011 0.00030 0.00019 2.76064 R66 2.09537 0.00043 0.00001 0.00132 0.00132 2.09669 R67 2.07312 0.00055 0.00000 0.00193 0.00194 2.07506 R68 1.83294 0.00004 0.00003 -0.00076 -0.00073 1.83221 R69 1.83230 -0.00025 -0.00000 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-2.87819 D106 2.53459 -0.00003 0.00289 -0.05210 -0.04926 2.48533 D107 0.40242 0.00029 0.00280 -0.04725 -0.04442 0.35801 D108 -1.67168 -0.00046 0.00269 -0.05738 -0.05465 -1.72633 D109 2.30427 0.00117 0.00454 -0.08273 -0.07820 2.22607 D110 0.25832 -0.00085 0.00439 -0.10017 -0.09573 0.16258 D111 -1.91497 0.00089 0.00494 -0.08649 -0.08141 -1.99638 D112 -1.23824 0.00055 -0.00190 0.05461 0.05269 -1.18555 D113 0.88682 0.00069 -0.00157 0.06208 0.06054 0.94736 D114 2.97011 0.00064 -0.00166 0.06416 0.06260 3.03271 D115 0.74327 0.00036 -0.00242 0.06756 0.06510 0.80837 D116 2.86832 0.00051 -0.00209 0.07504 0.07295 2.94127 D117 -1.33157 0.00046 -0.00218 0.07712 0.07501 -1.25656 D118 2.88280 -0.00030 -0.00279 0.05799 0.05509 2.93789 D119 -1.27533 -0.00015 -0.00246 0.06547 0.06294 -1.21239 D120 0.80796 -0.00021 -0.00254 0.06755 0.06500 0.87296 D121 -0.25756 0.00027 0.00274 -0.00964 -0.00688 -0.26444 D122 1.83144 -0.00018 0.00280 -0.01931 -0.01650 1.81494 D123 -2.31887 -0.00010 0.00270 -0.01656 -0.01386 -2.33273 D124 1.97461 0.00065 0.00270 0.00150 0.00422 1.97883 D125 -2.21957 0.00021 0.00277 -0.00818 -0.00541 -2.22497 D126 -0.08669 0.00029 0.00266 -0.00543 -0.00276 -0.08946 D127 -2.24154 0.00030 0.00271 -0.00725 -0.00451 -2.24606 D128 -0.15254 -0.00014 0.00278 -0.01692 -0.01414 -0.16668 D129 1.98033 -0.00006 0.00267 -0.01417 -0.01149 1.96884 D130 -0.96342 -0.00018 -0.00012 -0.02368 -0.02380 -0.98721 D131 1.16754 -0.00003 0.00001 -0.02079 -0.02079 1.14675 D132 -3.07768 -0.00016 -0.00020 -0.01946 -0.01968 -3.09736 D133 3.09875 -0.00006 -0.00012 -0.03328 -0.03339 3.06537 D134 -1.05348 0.00010 0.00000 -0.03039 -0.03038 -1.08386 D135 0.98449 -0.00003 -0.00021 -0.02906 -0.02927 0.95522 D136 1.02594 -0.00012 0.00008 -0.03181 -0.03171 0.99423 D137 -3.12629 0.00003 0.00021 -0.02891 -0.02870 3.12819 D138 -1.08832 -0.00010 -0.00000 -0.02759 -0.02760 -1.11592 D139 -0.77299 0.00008 -0.00196 0.01340 0.01145 -0.76154 D140 -2.92828 0.00017 -0.00183 0.01721 0.01540 -2.91288 D141 1.30365 0.00008 -0.00186 0.01665 0.01482 1.31847 D142 -2.91655 0.00005 -0.00200 0.00518 0.00315 -2.91339 D143 1.21135 0.00014 -0.00187 0.00899 0.00710 1.21845 D144 -0.83991 0.00005 -0.00189 0.00843 0.00652 -0.83339 D145 1.27107 0.00012 -0.00191 0.01057 0.00865 1.27972 D146 -0.88421 0.00021 -0.00178 0.01438 0.01260 -0.87162 D147 -2.93548 0.00012 -0.00181 0.01382 0.01202 -2.92345 D148 2.95211 -0.00044 0.00025 -0.03994 -0.03970 2.91241 D149 -1.29375 -0.00031 0.00025 -0.03875 -0.03851 -1.33226 D150 -1.19234 -0.00002 0.00042 -0.02911 -0.02868 -1.22102 D151 0.84499 0.00011 0.00041 -0.02791 -0.02749 0.81750 D152 0.91283 -0.00025 0.00038 -0.03784 -0.03747 0.87536 D153 2.95016 -0.00012 0.00038 -0.03665 -0.03628 2.91388 D154 -0.78499 0.00089 -0.00391 0.07464 0.07098 -0.71401 D155 1.47140 -0.00043 -0.00402 0.05987 0.05597 1.52737 D156 -2.80002 0.00060 -0.00359 0.06579 0.06232 -2.73769 D157 -1.24264 0.00020 -0.00004 -0.00688 -0.00664 -1.24928 D158 2.92299 -0.00004 -0.00020 -0.00133 -0.00139 2.92160 D159 0.83252 0.00026 -0.00023 -0.00141 -0.00151 0.83101 D160 2.93867 -0.00046 -0.00061 -0.01156 -0.01202 2.92665 D161 0.82111 -0.00069 -0.00077 -0.00602 -0.00676 0.81435 D162 -1.26936 -0.00039 -0.00080 -0.00610 -0.00689 -1.27625 D163 0.83156 -0.00020 -0.00036 -0.01623 -0.01649 0.81507 D164 -1.28599 -0.00043 -0.00052 -0.01068 -0.01123 -1.29723 D165 2.90672 -0.00014 -0.00055 -0.01076 -0.01136 2.89536 D166 -2.62445 -0.00073 -0.00191 -0.00824 -0.01000 -2.63445 D167 -0.54877 0.00007 -0.00137 -0.00571 -0.00725 -0.55601 D168 1.56696 -0.00028 -0.00169 -0.00568 -0.00734 1.55962 D169 1.13552 -0.00014 -0.00011 -0.00057 -0.00069 1.13483 D170 -3.02691 -0.00003 -0.00020 -0.00354 -0.00374 -3.03065 D171 -0.99497 0.00007 -0.00011 -0.00147 -0.00158 -0.99655 D172 3.10387 0.00042 0.00074 -0.00731 -0.00657 3.09729 D173 0.98477 -0.00002 0.00065 -0.01187 -0.01122 0.97355 D174 -1.09846 -0.00046 0.00064 -0.01506 -0.01442 -1.11288 D175 0.23211 -0.00020 0.00109 -0.00756 -0.00652 0.22559 D176 -1.86170 -0.00025 0.00133 -0.01264 -0.01136 -1.87306 D177 2.29298 -0.00080 0.00094 -0.01430 -0.01344 2.27954 D178 -2.03713 0.00073 0.00112 0.00712 0.00827 -2.02886 D179 2.15225 0.00068 0.00136 0.00203 0.00344 2.15569 D180 0.02374 0.00014 0.00097 0.00037 0.00135 0.02509 D181 2.20498 0.00027 0.00084 0.00372 0.00456 2.20954 D182 0.11117 0.00021 0.00108 -0.00137 -0.00027 0.11090 D183 -2.01733 -0.00033 0.00069 -0.00303 -0.00236 -2.01969 D184 0.85267 0.00009 -0.00053 0.02835 0.02789 0.88056 D185 3.04083 0.00031 -0.00059 0.03581 0.03528 3.07611 D186 -1.23984 0.00009 -0.00057 0.03196 0.03147 -1.20837 D187 3.13229 0.00001 -0.00099 0.02616 0.02509 -3.12580 D188 -0.96274 0.00023 -0.00105 0.03362 0.03248 -0.93025 D189 1.03978 0.00002 -0.00103 0.02977 0.02867 1.06845 D190 -1.11287 -0.00029 -0.00090 0.02536 0.02447 -1.08840 D191 1.07529 -0.00007 -0.00096 0.03281 0.03186 1.10715 D192 3.07781 -0.00029 -0.00093 0.02897 0.02804 3.10585 D193 0.72303 -0.00016 0.00047 -0.02063 -0.02025 0.70278 D194 2.88995 -0.00010 0.00026 -0.01503 -0.01484 2.87511 D195 -1.35405 0.00004 0.00039 -0.01592 -0.01557 -1.36962 D196 2.80037 -0.00039 0.00052 -0.02903 -0.02852 2.77184 D197 -1.31589 -0.00034 0.00032 -0.02342 -0.02312 -1.33901 D198 0.72329 -0.00020 0.00044 -0.02432 -0.02384 0.69945 D199 -1.34358 -0.00002 0.00045 -0.01923 -0.01877 -1.36235 D200 0.82334 0.00003 0.00024 -0.01363 -0.01336 0.80998 D201 2.86253 0.00017 0.00037 -0.01452 -0.01409 2.84844 D202 -2.99993 0.00000 -0.00173 0.03458 0.03282 -2.96711 D203 1.19846 0.00047 -0.00162 0.04196 0.04036 1.23882 D204 -0.93000 -0.00019 -0.00151 0.02997 0.02847 -0.90153 D205 -1.29996 0.00007 0.00005 0.01654 0.01646 -1.28350 D206 2.84624 -0.00008 0.00051 0.00666 0.00729 2.85353 D207 0.82694 0.00044 0.00052 0.01447 0.01499 0.84193 D208 3.03329 0.00031 -0.00014 0.01204 0.01191 3.04519 D209 0.98820 0.00027 -0.00036 0.01554 0.01519 1.00339 D210 0.92689 0.00005 -0.00017 0.00761 0.00744 0.93433 D211 -1.11819 0.00000 -0.00040 0.01112 0.01072 -1.10747 D212 -1.12989 -0.00020 -0.00010 0.00268 0.00258 -1.12731 D213 3.10821 -0.00025 -0.00032 0.00619 0.00586 3.11407 Item Value Threshold Converged? Maximum Force 0.006040 0.002500 NO RMS Force 0.000609 0.001667 YES Maximum Displacement 0.681915 0.010000 NO RMS Displacement 0.152183 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207572 1.027362 0.247669 2 6 0 -0.165902 0.332500 0.220221 3 8 0 2.125239 0.255157 -0.533822 4 6 0 1.183113 2.446513 -0.345192 5 6 0 -1.259515 1.199653 0.867406 6 8 0 -0.066725 -0.955817 0.846530 7 6 0 3.021972 -0.535873 0.165051 8 6 0 0.102611 3.271400 0.353600 9 7 0 2.475949 3.135027 -0.294419 10 8 0 -2.580952 0.662050 0.861161 11 6 0 -1.290289 2.623893 0.265814 12 8 0 4.021340 0.353809 0.710515 13 6 0 3.662955 -1.539762 -0.822657 14 6 0 -2.977401 -0.508611 0.175339 15 7 0 -2.353977 3.417507 0.899169 16 6 0 5.337904 -0.139725 0.915148 17 6 0 4.884324 -0.869059 -1.471270 18 8 0 2.733909 -1.989827 -1.773717 19 8 0 -3.873155 -1.140537 1.081493 20 6 0 -3.688103 -0.136288 -1.141503 21 6 0 5.968876 -0.673948 -0.405633 22 6 0 5.430901 -1.160215 2.057073 23 7 0 5.287319 -1.641211 -2.651472 24 6 0 -5.180576 -1.548754 0.697568 25 6 0 -5.006428 0.524828 -0.766701 26 8 0 -2.860007 0.716730 -1.912814 27 8 0 6.933890 0.213875 -0.970311 28 8 0 4.926814 -0.550745 3.235585 29 6 0 -5.942265 -0.541514 -0.218986 30 6 0 -5.203710 -2.966484 0.098805 31 8 0 -5.535838 1.136964 -1.944367 32 8 0 -7.004023 0.153424 0.445255 33 7 0 -4.512428 -3.926237 0.956203 34 1 0 1.572600 1.088596 1.284727 35 1 0 -0.417342 0.129028 -0.826813 36 1 0 0.916810 2.345801 -1.406847 37 1 0 -0.991121 1.298576 1.939144 38 1 0 -0.253624 -0.845183 1.792800 39 1 0 2.516915 -1.046760 0.991296 40 1 0 0.374962 3.407818 1.414092 41 1 0 0.072178 4.273128 -0.090833 42 1 0 3.182887 2.493993 -0.655611 43 1 0 2.734093 3.272378 0.684662 44 1 0 -1.570108 2.511365 -0.786422 45 1 0 4.025956 -2.404472 -0.232593 46 1 0 -2.125470 -1.165674 0.004677 47 1 0 -2.344629 4.355801 0.499849 48 1 0 -2.143136 3.538043 1.891391 49 1 0 5.899498 0.747087 1.230400 50 1 0 4.579426 0.121666 -1.823164 51 1 0 3.252267 -2.058223 -2.600572 52 1 0 -3.891073 -1.054211 -1.717688 53 1 0 6.438653 -1.656386 -0.211439 54 1 0 4.870870 -2.074534 1.804590 55 1 0 6.489321 -1.451517 2.172542 56 1 0 5.945318 -1.097810 -3.206205 57 1 0 5.780222 -2.488352 -2.364593 58 1 0 -5.720065 -1.582501 1.653958 59 1 0 -4.808969 1.278463 0.006100 60 1 0 -3.475747 1.264270 -2.430981 61 1 0 7.684825 0.278928 -0.360185 62 1 0 4.950190 -1.211869 3.943556 63 1 0 -6.349682 -1.087642 -1.083748 64 1 0 -6.269984 -3.202473 -0.097174 65 1 0 -4.704411 -2.968610 -0.879184 66 1 0 -6.283831 1.684005 -1.659226 67 1 0 -7.738195 -0.466478 0.573195 68 1 0 -4.623081 -4.866392 0.581098 69 1 0 -4.934719 -3.931633 1.884266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2316161 0.0556280 0.0519188 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3966.4588037370 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.87832859 A.U. after 12 cycles Convg = 0.3710D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003423357 RMS 0.000543496 Step number 13 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.15D-01 RLast= 4.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00231 0.00236 0.00318 0.00339 Eigenvalues --- 0.00381 0.00475 0.00521 0.00590 0.00698 Eigenvalues --- 0.00716 0.00771 0.00806 0.00833 0.00917 Eigenvalues --- 0.01132 0.01256 0.01289 0.01301 0.01304 Eigenvalues --- 0.01358 0.01373 0.01379 0.01448 0.01891 Eigenvalues --- 0.02137 0.02756 0.02839 0.02951 0.03107 Eigenvalues --- 0.03232 0.03340 0.03714 0.03957 0.04108 Eigenvalues --- 0.04165 0.04244 0.04310 0.04379 0.04418 Eigenvalues --- 0.04431 0.04539 0.04563 0.04614 0.04727 Eigenvalues --- 0.04737 0.04766 0.04799 0.04832 0.04883 Eigenvalues --- 0.04899 0.05050 0.05091 0.05153 0.05180 Eigenvalues --- 0.05246 0.05373 0.05416 0.05508 0.05549 Eigenvalues --- 0.05600 0.05700 0.05770 0.05905 0.05957 Eigenvalues --- 0.06060 0.06251 0.06407 0.06562 0.06696 Eigenvalues --- 0.06731 0.06760 0.06916 0.07023 0.07141 Eigenvalues --- 0.07209 0.07380 0.07532 0.07705 0.08309 Eigenvalues --- 0.09005 0.09265 0.09856 0.09975 0.10467 Eigenvalues --- 0.10505 0.11065 0.11499 0.12422 0.12747 Eigenvalues --- 0.12966 0.13541 0.13609 0.14704 0.15693 Eigenvalues --- 0.15837 0.15927 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16005 0.16008 0.16035 0.16072 0.16147 Eigenvalues --- 0.16155 0.17257 0.17580 0.17685 0.18010 Eigenvalues --- 0.18116 0.18752 0.18804 0.19071 0.19450 Eigenvalues --- 0.19929 0.20055 0.20478 0.20772 0.21291 Eigenvalues --- 0.21899 0.22635 0.23923 0.24998 0.25493 Eigenvalues --- 0.25676 0.25900 0.26036 0.26286 0.26753 Eigenvalues --- 0.26893 0.27120 0.27198 0.27250 0.27333 Eigenvalues --- 0.27563 0.28190 0.28937 0.30830 0.32862 Eigenvalues --- 0.33999 0.34073 0.34170 0.34175 0.34270 Eigenvalues --- 0.34280 0.34309 0.34321 0.34332 0.34377 Eigenvalues --- 0.34411 0.34422 0.34427 0.34455 0.34518 Eigenvalues --- 0.34556 0.34587 0.34684 0.34745 0.35201 Eigenvalues --- 0.35265 0.35426 0.35697 0.35812 0.36057 Eigenvalues --- 0.36418 0.36819 0.37351 0.38014 0.38700 Eigenvalues --- 0.38919 0.39633 0.40856 0.41028 0.41108 Eigenvalues --- 0.41426 0.41863 0.42308 0.42720 0.43541 Eigenvalues --- 0.43908 0.43938 0.43988 0.44029 0.44058 Eigenvalues --- 0.44137 0.44139 0.44201 0.50863 0.51226 Eigenvalues --- 0.51408 0.51441 0.51525 0.51665 0.51802 Eigenvalues --- 0.519211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.86652 0.13348 Cosine: 0.967 > 0.500 Length: 1.035 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.10045445 RMS(Int)= 0.00192951 Iteration 2 RMS(Cart)= 0.00411216 RMS(Int)= 0.00003966 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00003954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003954 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90921 -0.00027 -0.00017 0.00025 0.00008 2.90929 R2 2.70511 0.00229 -0.00056 0.00603 0.00547 2.71058 R3 2.90679 0.00054 -0.00008 0.00369 0.00360 2.91039 R4 2.08083 -0.00051 0.00018 -0.00076 -0.00058 2.08025 R5 2.90723 -0.00034 -0.00064 0.00312 0.00249 2.90972 R6 2.71349 -0.00117 0.00067 -0.00550 -0.00483 2.70866 R7 2.07087 -0.00084 -0.00051 -0.00066 -0.00117 2.06970 R8 2.61731 0.00191 -0.00006 0.00605 0.00599 2.62330 R9 2.88840 0.00072 0.00041 0.00059 0.00099 2.88939 R10 2.76963 -0.00050 0.00000 -0.00129 -0.00129 2.76834 R11 2.07713 0.00002 -0.00005 0.00011 0.00006 2.07719 R12 2.69592 -0.00222 0.00029 -0.00519 -0.00490 2.69102 R13 2.92225 -0.00031 -0.00022 -0.00262 -0.00284 2.91941 R14 2.09619 -0.00078 0.00028 -0.00357 -0.00329 2.09290 R15 1.83469 0.00014 0.00010 -0.00012 -0.00002 1.83467 R16 2.73051 -0.00101 -0.00074 -0.00282 -0.00354 2.72697 R17 2.92402 0.00246 0.00135 0.00561 0.00699 2.93101 R18 2.06903 0.00076 -0.00016 0.00228 0.00212 2.07115 R19 2.90744 0.00052 -0.00002 0.00271 0.00270 2.91014 R20 2.08507 -0.00003 0.00001 0.00003 0.00003 2.08510 R21 2.07173 0.00018 -0.00004 0.00053 0.00050 2.07223 R22 1.92821 -0.00009 -0.00000 -0.00022 -0.00022 1.92799 R23 1.93095 0.00000 -0.00008 0.00029 0.00021 1.93116 R24 2.67112 -0.00204 -0.00067 -0.00555 -0.00622 2.66490 R25 2.77886 -0.00091 0.00013 -0.00325 -0.00311 2.77575 R26 2.06851 0.00068 0.00032 -0.00073 -0.00041 2.06809 R27 2.68500 0.00019 -0.00022 0.00243 0.00221 2.68721 R28 2.90446 0.00020 0.00000 -0.00071 -0.00071 2.90375 R29 2.65249 -0.00074 -0.00047 0.00302 0.00255 2.65504 R30 2.09382 -0.00018 0.00039 -0.00266 -0.00227 2.09155 R31 2.68768 -0.00142 0.00038 -0.00293 -0.00255 2.68513 R32 2.91398 -0.00145 0.00032 0.00058 0.00087 2.91485 R33 2.05854 0.00147 0.00046 0.00248 0.00294 2.06148 R34 1.92709 -0.00003 0.00004 -0.00041 -0.00037 1.92672 R35 1.93038 -0.00003 0.00002 -0.00024 -0.00022 1.93016 R36 2.94457 0.00052 0.00045 -0.00061 -0.00018 2.94439 R37 2.89938 -0.00088 -0.00053 -0.00119 -0.00171 2.89767 R38 2.07113 -0.00004 -0.00009 0.00000 -0.00008 2.07105 R39 2.89684 -0.00059 -0.00060 -0.00158 -0.00219 2.89464 R40 2.77185 -0.00060 -0.00043 0.00089 0.00046 2.77230 R41 2.06865 0.00012 0.00017 -0.00039 -0.00022 2.06843 R42 1.84871 0.00058 0.00002 0.00040 0.00042 1.84913 R43 2.68806 0.00129 0.00009 0.00176 0.00186 2.68992 R44 2.87557 0.00007 0.00032 -0.00044 -0.00015 2.87542 R45 2.67802 -0.00157 -0.00010 -0.00326 -0.00335 2.67467 R46 2.08365 0.00002 -0.00027 0.00149 0.00123 2.08487 R47 2.69797 -0.00095 -0.00007 -0.00122 -0.00129 2.69668 R48 2.09034 -0.00020 -0.00010 -0.00000 -0.00010 2.09024 R49 2.68211 -0.00117 -0.00024 -0.00195 -0.00220 2.67992 R50 2.08158 0.00004 0.00022 -0.00044 -0.00022 2.08136 R51 2.08594 0.00030 0.00008 0.00055 0.00063 2.08657 R52 1.92342 -0.00011 -0.00004 0.00008 0.00004 1.92345 R53 1.92984 -0.00032 0.00002 -0.00061 -0.00059 1.92925 R54 2.94868 0.00031 -0.00031 0.00118 0.00091 2.94959 R55 2.90859 0.00093 0.00036 0.00107 0.00143 2.91002 R56 2.07601 0.00001 -0.00021 0.00066 0.00045 2.07646 R57 2.87392 0.00060 0.00045 -0.00058 -0.00012 2.87380 R58 2.70031 0.00078 -0.00039 0.00317 0.00278 2.70310 R59 2.07369 -0.00023 0.00018 -0.00123 -0.00106 2.07263 R60 1.83939 0.00037 0.00005 0.00014 0.00019 1.83958 R61 1.83254 0.00008 0.00003 0.00001 0.00004 1.83258 R62 1.83104 0.00010 0.00005 -0.00004 0.00002 1.83106 R63 2.70666 -0.00097 -0.00029 -0.00089 -0.00118 2.70547 R64 2.08046 -0.00006 0.00008 -0.00029 -0.00021 2.08025 R65 2.76064 -0.00112 -0.00003 -0.00255 -0.00258 2.75806 R66 2.09669 0.00003 -0.00018 0.00060 0.00043 2.09712 R67 2.07506 -0.00032 -0.00026 0.00017 -0.00009 2.07497 R68 1.83221 0.00032 0.00010 0.00029 0.00038 1.83259 R69 1.83182 0.00009 0.00006 -0.00007 -0.00001 1.83181 R70 1.92422 -0.00015 -0.00004 -0.00011 -0.00015 1.92407 R71 1.92683 -0.00021 -0.00011 -0.00003 -0.00013 1.92670 A1 1.89517 0.00013 0.00063 0.00645 0.00710 1.90227 A2 1.97726 0.00001 -0.00024 -0.00028 -0.00059 1.97668 A3 1.91521 -0.00089 -0.00012 -0.01110 -0.01119 1.90402 A4 1.87284 0.00029 -0.00063 0.00163 0.00100 1.87384 A5 1.90885 0.00026 0.00071 -0.00021 0.00050 1.90935 A6 1.89332 0.00024 -0.00033 0.00380 0.00346 1.89679 A7 1.95227 0.00063 0.00089 0.00111 0.00201 1.95428 A8 1.91300 0.00021 0.00061 0.00456 0.00518 1.91818 A9 1.88131 -0.00009 -0.00084 -0.00060 -0.00145 1.87985 A10 1.95124 -0.00077 -0.00161 0.00115 -0.00049 1.95075 A11 1.92142 -0.00032 -0.00038 -0.00073 -0.00112 1.92030 A12 1.84004 0.00033 0.00138 -0.00595 -0.00456 1.83548 A13 2.03496 0.00060 0.00272 -0.00353 -0.00080 2.03416 A14 1.91022 -0.00013 -0.00004 0.00459 0.00452 1.91474 A15 1.98891 0.00022 -0.00033 0.00254 0.00222 1.99112 A16 1.86668 -0.00007 0.00076 -0.00671 -0.00595 1.86074 A17 1.93286 0.00002 0.00008 -0.00010 -0.00003 1.93283 A18 1.89627 -0.00005 -0.00017 -0.00140 -0.00155 1.89472 A19 1.86525 -0.00000 -0.00027 0.00050 0.00022 1.86547 A20 2.03108 -0.00150 0.00095 -0.01330 -0.01253 2.01855 A21 1.94940 -0.00020 0.00003 0.00227 0.00229 1.95169 A22 1.85951 0.00057 0.00053 0.00021 0.00069 1.86019 A23 1.90385 0.00158 -0.00303 0.02893 0.02599 1.92984 A24 1.83584 -0.00011 0.00229 -0.01641 -0.01415 1.82169 A25 1.87397 -0.00031 -0.00064 -0.00367 -0.00426 1.86971 A26 1.88555 -0.00081 -0.00094 -0.00008 -0.00102 1.88453 A27 1.86150 -0.00128 -0.00233 -0.00003 -0.00238 1.85912 A28 1.89300 0.00239 0.00214 0.00991 0.01211 1.90511 A29 1.92690 -0.00067 0.00071 -0.00524 -0.00453 1.92237 A30 1.93257 -0.00044 -0.00072 0.00407 0.00316 1.93573 A31 1.89808 0.00056 0.00055 -0.00129 -0.00067 1.89741 A32 1.94988 -0.00060 -0.00045 -0.00712 -0.00752 1.94236 A33 1.96793 -0.00014 0.00033 0.00289 0.00324 1.97117 A34 1.90885 0.00024 -0.00029 0.00092 0.00061 1.90946 A35 1.90435 -0.00025 0.00063 -0.00504 -0.00442 1.89994 A36 1.90746 -0.00018 -0.00028 -0.00147 -0.00177 1.90570 A37 1.91376 0.00042 -0.00057 0.00502 0.00446 1.91822 A38 1.85826 -0.00008 0.00018 -0.00264 -0.00246 1.85579 A39 1.87943 0.00008 -0.00024 0.00173 0.00149 1.88092 A40 1.89567 -0.00029 0.00021 -0.00117 -0.00096 1.89471 A41 1.82203 0.00015 0.00098 -0.00087 0.00011 1.82214 A42 2.18220 -0.00342 -0.00309 0.00628 0.00319 2.18539 A43 1.92559 0.00015 0.00162 -0.01122 -0.00963 1.91596 A44 1.92186 -0.00067 -0.00075 -0.00291 -0.00365 1.91820 A45 1.85915 0.00005 -0.00117 0.00738 0.00622 1.86537 A46 1.98577 0.00047 -0.00045 0.00322 0.00271 1.98848 A47 1.90662 -0.00022 -0.00028 0.00501 0.00477 1.91139 A48 1.85939 0.00020 0.00094 -0.00056 0.00038 1.85976 A49 2.07302 -0.00017 -0.00131 0.00163 0.00010 2.07312 A50 1.89173 0.00072 0.00091 0.00536 0.00609 1.89782 A51 1.94589 0.00097 0.00049 0.00103 0.00161 1.94750 A52 1.87770 -0.00077 -0.00008 -0.00485 -0.00495 1.87275 A53 1.96054 -0.00175 -0.00124 -0.00994 -0.01108 1.94946 A54 1.88069 0.00055 -0.00090 0.00927 0.00839 1.88908 A55 1.90439 0.00031 0.00080 -0.00041 0.00039 1.90478 A56 1.80853 -0.00008 -0.00062 -0.00871 -0.00938 1.79915 A57 1.92159 -0.00101 -0.00180 0.01679 0.01503 1.93662 A58 1.93501 0.00077 0.00058 0.00126 0.00184 1.93686 A59 1.94024 0.00115 0.00027 0.00510 0.00529 1.94553 A60 1.90114 -0.00028 0.00018 -0.00185 -0.00161 1.89953 A61 1.95228 -0.00049 0.00126 -0.01224 -0.01097 1.94132 A62 1.89788 -0.00066 0.00031 -0.00356 -0.00325 1.89463 A63 1.91000 0.00023 -0.00069 0.00490 0.00421 1.91421 A64 1.84407 0.00023 0.00009 0.00152 0.00162 1.84569 A65 1.95221 0.00097 -0.00018 0.00839 0.00807 1.96028 A66 1.97620 -0.00091 -0.00060 -0.00112 -0.00166 1.97454 A67 1.80819 0.00009 0.00045 -0.00195 -0.00146 1.80673 A68 1.95874 -0.00004 -0.00062 0.00048 -0.00011 1.95863 A69 1.88992 -0.00034 -0.00023 -0.00287 -0.00305 1.88687 A70 1.86820 0.00022 0.00137 -0.00396 -0.00264 1.86556 A71 1.90117 -0.00065 -0.00054 0.00296 0.00224 1.90341 A72 1.90515 0.00057 0.00012 -0.00022 -0.00001 1.90514 A73 1.88521 0.00011 -0.00001 0.00035 0.00034 1.88556 A74 2.01745 0.00016 -0.00118 0.00660 0.00549 2.02294 A75 1.88108 0.00022 0.00125 -0.00630 -0.00503 1.87605 A76 1.86952 -0.00040 0.00046 -0.00390 -0.00347 1.86605 A77 1.81769 0.00007 -0.00001 -0.00129 -0.00130 1.81639 A78 2.13462 -0.00105 -0.00113 -0.00254 -0.00374 2.13089 A79 1.86906 0.00049 0.00032 0.01093 0.01115 1.88021 A80 1.91858 -0.00022 -0.00033 0.00304 0.00275 1.92133 A81 1.90719 -0.00044 0.00065 -0.01066 -0.00997 1.89723 A82 1.95929 -0.00027 -0.00087 -0.00323 -0.00407 1.95522 A83 1.90807 0.00018 0.00066 -0.00406 -0.00336 1.90471 A84 1.90101 0.00024 -0.00038 0.00361 0.00320 1.90422 A85 1.92451 0.00014 -0.00031 -0.00095 -0.00150 1.92301 A86 1.97769 -0.00029 -0.00004 -0.00242 -0.00237 1.97532 A87 1.90463 -0.00002 0.00011 0.00160 0.00174 1.90637 A88 1.85711 0.00028 0.00120 -0.00254 -0.00127 1.85584 A89 1.88543 -0.00013 -0.00066 0.00307 0.00247 1.88790 A90 1.91206 0.00003 -0.00031 0.00143 0.00108 1.91314 A91 1.88689 0.00033 0.00080 -0.00106 -0.00026 1.88663 A92 1.92908 0.00008 -0.00074 0.00291 0.00218 1.93126 A93 1.88757 -0.00050 0.00053 -0.00660 -0.00606 1.88151 A94 1.94570 -0.00023 -0.00037 0.00101 0.00064 1.94634 A95 1.94659 0.00011 -0.00019 0.00270 0.00251 1.94910 A96 1.86756 0.00019 -0.00004 0.00087 0.00083 1.86838 A97 1.91250 -0.00014 -0.00028 -0.00011 -0.00039 1.91211 A98 1.92118 0.00067 -0.00052 0.00514 0.00462 1.92581 A99 1.85871 -0.00013 0.00026 -0.00195 -0.00169 1.85702 A100 2.00640 0.00014 -0.00156 0.00391 0.00234 2.00874 A101 1.96400 -0.00032 0.00142 -0.00219 -0.00076 1.96324 A102 1.79796 0.00026 -0.00049 0.00136 0.00088 1.79883 A103 1.93771 0.00023 0.00148 -0.00345 -0.00197 1.93574 A104 1.86657 -0.00041 -0.00009 -0.00468 -0.00476 1.86181 A105 1.87863 0.00008 -0.00103 0.00555 0.00451 1.88314 A106 1.89356 -0.00078 0.00047 -0.00100 -0.00065 1.89291 A107 1.87979 0.00039 0.00063 -0.00282 -0.00214 1.87765 A108 1.89225 0.00028 0.00041 0.00186 0.00229 1.89454 A109 1.94894 0.00064 0.00005 0.00231 0.00240 1.95134 A110 1.91627 -0.00000 -0.00099 0.00162 0.00066 1.91693 A111 1.93143 -0.00053 -0.00050 -0.00203 -0.00256 1.92887 A112 1.83246 0.00010 0.00028 -0.00035 -0.00007 1.83239 A113 1.89261 -0.00006 -0.00032 0.00104 0.00072 1.89333 A114 1.88088 0.00029 -0.00013 0.00259 0.00246 1.88333 A115 1.94311 0.00018 -0.00096 0.00135 0.00035 1.94346 A116 1.98520 -0.00036 -0.00018 -0.00196 -0.00211 1.98309 A117 1.89845 0.00005 0.00047 0.00237 0.00284 1.90128 A118 1.85770 0.00012 0.00014 -0.00098 -0.00082 1.85688 A119 1.86780 -0.00019 0.00098 -0.00552 -0.00453 1.86327 A120 1.90777 0.00020 -0.00039 0.00447 0.00407 1.91184 A121 1.94950 0.00023 -0.00016 0.00137 0.00121 1.95071 A122 1.85362 0.00056 0.00005 0.00435 0.00440 1.85802 A123 1.91923 -0.00021 0.00117 -0.00567 -0.00450 1.91473 A124 2.00280 -0.00062 -0.00073 0.00007 -0.00067 2.00212 A125 1.88209 0.00003 -0.00016 -0.00005 -0.00021 1.88188 A126 1.85381 -0.00001 -0.00007 -0.00054 -0.00061 1.85320 A127 1.85996 0.00062 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3.10406 D15 -1.11085 -0.00044 0.00028 -0.01376 -0.01347 -1.12432 D16 3.03193 -0.00024 0.00070 -0.00776 -0.00707 3.02486 D17 -1.07648 -0.00015 0.00053 -0.00243 -0.00190 -1.07837 D18 0.98072 -0.00007 0.00050 -0.00479 -0.00429 0.97643 D19 -1.19073 0.00035 0.00103 -0.00511 -0.00408 -1.19481 D20 0.98405 0.00044 0.00086 0.00023 0.00110 0.98515 D21 3.04125 0.00052 0.00083 -0.00214 -0.00130 3.03995 D22 3.11277 0.00068 -0.00500 0.04000 0.03493 -3.13549 D23 0.91097 -0.00007 -0.00158 0.00863 0.00705 0.91802 D24 -1.13032 0.00007 -0.00114 0.01170 0.01054 -1.11978 D25 -1.01748 0.00086 -0.00475 0.04765 0.04285 -0.97463 D26 3.06391 0.00011 -0.00133 0.01628 0.01497 3.07888 D27 1.02262 0.00025 -0.00089 0.01935 0.01846 1.04108 D28 1.02155 0.00059 -0.00426 0.04052 0.03621 1.05776 D29 -1.18024 -0.00016 -0.00085 0.00915 0.00833 -1.17191 D30 3.06165 -0.00001 -0.00041 0.01222 0.01181 3.07347 D31 1.56974 0.00009 0.00310 -0.03591 -0.03278 1.53695 D32 -0.60525 -0.00034 0.00266 -0.04150 -0.03884 -0.64410 D33 -2.69287 0.00026 0.00316 -0.03757 -0.03443 -2.72730 D34 -1.30724 0.00034 -0.01838 -0.03826 -0.05672 -1.36396 D35 2.89379 0.00029 -0.01736 -0.04830 -0.06561 2.82819 D36 0.75205 -0.00010 -0.01869 -0.04263 -0.06130 0.69075 D37 -0.98511 0.00029 0.00117 0.00191 0.00310 -0.98201 D38 1.14094 0.00013 0.00083 0.00263 0.00347 1.14441 D39 -3.11600 0.00003 0.00123 -0.00285 -0.00161 -3.11761 D40 3.09102 0.00009 0.00157 -0.00465 -0.00307 3.08795 D41 -1.06612 -0.00007 0.00123 -0.00393 -0.00270 -1.06882 D42 0.96013 -0.00018 0.00163 -0.00941 -0.00778 0.95235 D43 1.04745 0.00011 0.00197 -0.00437 -0.00239 1.04505 D44 -3.10969 -0.00005 0.00162 -0.00365 -0.00203 -3.11172 D45 -1.08344 -0.00015 0.00202 -0.00913 -0.00711 -1.09055 D46 0.84556 0.00010 0.00123 0.00464 0.00587 0.85143 D47 -1.11796 0.00004 0.00011 0.00536 0.00547 -1.11249 D48 3.00817 0.00011 0.00099 0.01258 0.01355 3.02173 D49 1.04465 0.00004 -0.00013 0.01330 0.01315 1.05781 D50 -1.21246 0.00006 0.00066 0.01115 0.01181 -1.20065 D51 3.10720 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0.05919 0.47188 D88 3.12394 0.00003 0.00412 -0.00984 -0.00574 3.11820 D89 1.11757 -0.00000 0.00421 -0.01234 -0.00814 1.10943 D90 0.95195 0.00000 0.00290 0.00490 0.00782 0.95978 D91 -1.05441 -0.00003 0.00299 0.00240 0.00542 -1.04899 D92 -1.14989 -0.00014 0.00288 -0.00292 -0.00004 -1.14993 D93 3.12693 -0.00017 0.00297 -0.00542 -0.00245 3.12448 D94 1.01361 -0.00047 0.00318 -0.02025 -0.01715 0.99646 D95 -1.22039 -0.00047 0.00468 -0.02717 -0.02255 -1.24294 D96 3.04537 -0.00036 0.00308 -0.02079 -0.01777 3.02759 D97 1.18765 -0.00014 -0.00107 -0.01356 -0.01468 1.17297 D98 -2.87804 0.00000 -0.00284 -0.00331 -0.00617 -2.88421 D99 -0.85098 -0.00011 -0.00225 -0.00786 -0.01010 -0.86109 D100 -2.93768 0.00043 -0.00063 -0.01509 -0.01576 -2.95344 D101 -0.72018 0.00057 -0.00241 -0.00485 -0.00725 -0.72743 D102 1.30687 0.00046 -0.00181 -0.00940 -0.01119 1.29569 D103 -0.83956 0.00011 -0.00097 -0.01553 -0.01654 -0.85610 D104 1.37794 0.00025 -0.00274 -0.00528 -0.00803 1.36991 D105 -2.87819 0.00013 -0.00214 -0.00984 -0.01197 -2.89015 D106 2.48533 0.00052 0.00658 0.03595 0.04249 2.52781 D107 0.35801 0.00015 0.00593 0.03539 0.04138 0.39938 D108 -1.72633 0.00036 0.00730 0.03033 0.03761 -1.68873 D109 2.22607 -0.00046 0.01044 0.04052 0.05090 2.27697 D110 0.16258 0.00022 0.01278 0.02326 0.03603 0.19861 D111 -1.99638 0.00026 0.01087 0.03661 0.04747 -1.94891 D112 -1.18555 0.00010 -0.00703 -0.02950 -0.03662 -1.22216 D113 0.94736 -0.00005 -0.00808 -0.02483 -0.03292 0.91444 D114 3.03271 -0.00016 -0.00836 -0.02510 -0.03346 2.99925 D115 0.80837 0.00007 -0.00869 -0.02726 -0.03602 0.77235 D116 2.94127 -0.00008 -0.00974 -0.02259 -0.03232 2.90895 D117 -1.25656 -0.00019 -0.01001 -0.02286 -0.03286 -1.28942 D118 2.93789 0.00019 -0.00735 -0.03466 -0.04207 2.89582 D119 -1.21239 0.00004 -0.00840 -0.02999 -0.03838 -1.25077 D120 0.87296 -0.00007 -0.00868 -0.03026 -0.03892 0.83404 D121 -0.26444 0.00025 0.00092 0.03654 0.03744 -0.22701 D122 1.81494 0.00051 0.00220 0.03103 0.03322 1.84815 D123 -2.33273 0.00033 0.00185 0.03238 0.03425 -2.29848 D124 1.97883 -0.00022 -0.00056 0.04248 0.04190 2.02074 D125 -2.22497 0.00004 0.00072 0.03697 0.03768 -2.18729 D126 -0.08946 -0.00013 0.00037 0.03832 0.03872 -0.05074 D127 -2.24606 -0.00019 0.00060 0.03606 0.03666 -2.20940 D128 -0.16668 0.00007 0.00189 0.03055 0.03244 -0.13424 D129 1.96884 -0.00010 0.00153 0.03190 0.03347 2.00231 D130 -0.98721 0.00024 0.00318 -0.01607 -0.01296 -1.00017 D131 1.14675 0.00022 0.00277 -0.01370 -0.01099 1.13576 D132 -3.09736 0.00021 0.00263 -0.01490 -0.01233 -3.10969 D133 3.06537 -0.00029 0.00446 -0.02713 -0.02261 3.04276 D134 -1.08386 -0.00031 0.00405 -0.02475 -0.02063 -1.10449 D135 0.95522 -0.00032 0.00391 -0.02595 -0.02198 0.93324 D136 0.99423 0.00001 0.00423 -0.02139 -0.01716 0.97707 D137 3.12819 -0.00001 0.00383 -0.01901 -0.01518 3.11301 D138 -1.11592 -0.00003 0.00368 -0.02021 -0.01653 -1.13245 D139 -0.76154 0.00022 -0.00153 -0.02296 -0.02439 -0.78593 D140 -2.91288 0.00032 -0.00206 -0.01783 -0.01982 -2.93270 D141 1.31847 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2.93373 D159 0.83101 0.00001 0.00020 0.01490 0.01511 0.84612 D160 2.92665 0.00040 0.00160 0.00345 0.00507 2.93172 D161 0.81435 -0.00014 0.00090 0.00289 0.00381 0.81816 D162 -1.27625 0.00011 0.00092 0.00588 0.00679 -1.26945 D163 0.81507 0.00015 0.00220 0.00379 0.00598 0.82105 D164 -1.29723 -0.00039 0.00150 0.00323 0.00472 -1.29251 D165 2.89536 -0.00014 0.00152 0.00622 0.00770 2.90307 D166 -2.63445 -0.00034 0.00134 -0.05526 -0.05388 -2.68833 D167 -0.55601 -0.00004 0.00097 -0.04156 -0.04063 -0.59664 D168 1.55962 0.00018 0.00098 -0.04629 -0.04531 1.51431 D169 1.13483 -0.00017 0.00009 -0.00500 -0.00482 1.13001 D170 -3.03065 0.00002 0.00050 -0.00939 -0.00899 -3.03963 D171 -0.99655 0.00004 0.00021 -0.00644 -0.00622 -1.00278 D172 3.09729 0.00014 0.00088 0.00471 0.00558 3.10288 D173 0.97355 -0.00004 0.00150 0.00115 0.00265 0.97620 D174 -1.11288 -0.00020 0.00193 -0.00246 -0.00053 -1.11341 D175 0.22559 -0.00022 0.00087 -0.01832 -0.01743 0.20816 D176 -1.87306 -0.00025 0.00152 -0.01665 -0.01512 -1.88818 D177 2.27954 -0.00030 0.00179 -0.02281 -0.02101 2.25853 D178 -2.02886 -0.00010 -0.00110 -0.01551 -0.01660 -2.04546 D179 2.15569 -0.00013 -0.00046 -0.01384 -0.01430 2.14139 D180 0.02509 -0.00019 -0.00018 -0.02000 -0.02018 0.00491 D181 2.20954 -0.00008 -0.00061 -0.01756 -0.01816 2.19139 D182 0.11090 -0.00012 0.00004 -0.01589 -0.01585 0.09505 D183 -2.01969 -0.00017 0.00032 -0.02205 -0.02174 -2.04143 D184 0.88056 0.00006 -0.00372 -0.01695 -0.02066 0.85990 D185 3.07611 -0.00018 -0.00471 -0.01293 -0.01763 3.05849 D186 -1.20837 0.00001 -0.00420 -0.01401 -0.01820 -1.22657 D187 -3.12580 0.00018 -0.00335 -0.01644 -0.01980 3.13758 D188 -0.93025 -0.00006 -0.00434 -0.01242 -0.01677 -0.94702 D189 1.06845 0.00013 -0.00383 -0.01349 -0.01734 1.05112 D190 -1.08840 -0.00014 -0.00327 -0.02069 -0.02396 -1.11236 D191 1.10715 -0.00038 -0.00425 -0.01667 -0.02092 1.08623 D192 3.10585 -0.00019 -0.00374 -0.01774 -0.02149 3.08436 D193 0.70278 -0.00021 0.00270 0.00992 0.01259 0.71537 D194 2.87511 -0.00046 0.00198 0.00767 0.00963 2.88474 D195 -1.36962 -0.00026 0.00208 0.00967 0.01174 -1.35788 D196 2.77184 0.00015 0.00381 0.00719 0.01098 2.78283 D197 -1.33901 -0.00010 0.00309 0.00494 0.00802 -1.33099 D198 0.69945 0.00010 0.00318 0.00694 0.01012 0.70957 D199 -1.36235 -0.00008 0.00250 0.00733 0.00983 -1.35251 D200 0.80998 -0.00033 0.00178 0.00508 0.00688 0.81685 D201 2.84844 -0.00014 0.00188 0.00708 0.00898 2.85741 D202 -2.96711 -0.00013 -0.00438 0.00731 0.00288 -2.96423 D203 1.23882 0.00021 -0.00539 0.00897 0.00362 1.24244 D204 -0.90153 0.00014 -0.00380 0.00672 0.00292 -0.89861 D205 -1.28350 0.00018 -0.00220 0.02797 0.02576 -1.25774 D206 2.85353 0.00009 -0.00097 0.02821 0.02725 2.88078 D207 0.84193 0.00015 -0.00200 0.03297 0.03097 0.87290 D208 3.04519 0.00029 -0.00159 0.01429 0.01270 3.05790 D209 1.00339 0.00017 -0.00203 0.01302 0.01099 1.01438 D210 0.93433 -0.00017 -0.00099 0.00741 0.00642 0.94075 D211 -1.10747 -0.00029 -0.00143 0.00614 0.00470 -1.10277 D212 -1.12731 0.00019 -0.00034 0.00808 0.00774 -1.11957 D213 3.11407 0.00008 -0.00078 0.00681 0.00603 3.12010 Item Value Threshold Converged? Maximum Force 0.003423 0.002500 NO RMS Force 0.000543 0.001667 YES Maximum Displacement 0.620241 0.010000 NO RMS Displacement 0.099702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202524 1.131289 0.216969 2 6 0 -0.156778 0.408503 0.211505 3 8 0 2.135737 0.376451 -0.568374 4 6 0 1.139697 2.549168 -0.381041 5 6 0 -1.265203 1.261078 0.855993 6 8 0 -0.032128 -0.870096 0.847253 7 6 0 2.998208 -0.459902 0.127129 8 6 0 0.037915 3.352260 0.311026 9 7 0 2.412982 3.272411 -0.339536 10 8 0 -2.556683 0.662698 0.899344 11 6 0 -1.341276 2.671847 0.230997 12 8 0 4.033054 0.382754 0.676140 13 6 0 3.595723 -1.503252 -0.852703 14 6 0 -2.940556 -0.495221 0.191854 15 7 0 -2.422414 3.440580 0.861667 16 6 0 5.316035 -0.179662 0.920604 17 6 0 4.883797 -0.927616 -1.461503 18 8 0 2.670820 -1.869463 -1.844891 19 8 0 -3.809868 -1.154809 1.101921 20 6 0 -3.668173 -0.126170 -1.117188 21 6 0 5.943567 -0.801803 -0.362683 22 6 0 5.330973 -1.154141 2.104424 23 7 0 5.264020 -1.729114 -2.629938 24 6 0 -5.094739 -1.627750 0.712524 25 6 0 -5.023435 0.457181 -0.745363 26 8 0 -2.886359 0.784098 -1.867827 27 8 0 6.998610 -0.012856 -0.911176 28 8 0 4.865814 -0.461389 3.251103 29 6 0 -5.901420 -0.665264 -0.214386 30 6 0 -5.044713 -3.048071 0.119631 31 8 0 -5.575749 1.051826 -1.923259 32 8 0 -7.010486 -0.036826 0.437327 33 7 0 -4.289486 -3.963103 0.969625 34 1 0 1.568882 1.201416 1.252667 35 1 0 -0.412017 0.186833 -0.830254 36 1 0 0.873712 2.431644 -1.441080 37 1 0 -0.986192 1.390330 1.919962 38 1 0 -0.183250 -0.747762 1.798452 39 1 0 2.467127 -0.947647 0.952529 40 1 0 0.306000 3.505053 1.370391 41 1 0 -0.011098 4.349872 -0.141575 42 1 0 3.135249 2.652581 -0.707026 43 1 0 2.674102 3.415422 0.638061 44 1 0 -1.623451 2.539805 -0.818111 45 1 0 3.863248 -2.397672 -0.258184 46 1 0 -2.080378 -1.137549 -0.001906 47 1 0 -2.439761 4.373417 0.450508 48 1 0 -2.214181 3.577977 1.852129 49 1 0 5.923373 0.684786 1.212123 50 1 0 4.665321 0.081482 -1.824905 51 1 0 3.220193 -2.008340 -2.642636 52 1 0 -3.819988 -1.045003 -1.708708 53 1 0 6.320457 -1.815201 -0.129343 54 1 0 4.711124 -2.038372 1.887564 55 1 0 6.367952 -1.509985 2.235690 56 1 0 5.973394 -1.234133 -3.166404 57 1 0 5.688472 -2.609101 -2.333742 58 1 0 -5.639953 -1.678545 1.665184 59 1 0 -4.875381 1.214309 0.034243 60 1 0 -3.526310 1.277804 -2.410367 61 1 0 7.729062 0.009489 -0.273705 62 1 0 4.842834 -1.088699 3.989225 63 1 0 -6.259722 -1.228953 -1.089420 64 1 0 -6.096784 -3.348593 -0.065763 65 1 0 -4.556194 -3.021939 -0.863388 66 1 0 -6.354086 1.557401 -1.642132 67 1 0 -7.698579 -0.705490 0.575400 68 1 0 -4.340847 -4.907925 0.593664 69 1 0 -4.703010 -3.998090 1.900909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2263010 0.0562984 0.0522327 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3966.0423806414 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.87863918 A.U. after 12 cycles Convg = 0.3010D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001419385 RMS 0.000361068 Step number 14 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.70D-01 RLast= 3.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00234 0.00239 0.00302 0.00331 Eigenvalues --- 0.00399 0.00476 0.00511 0.00600 0.00691 Eigenvalues --- 0.00713 0.00755 0.00798 0.00805 0.00869 Eigenvalues --- 0.01123 0.01241 0.01299 0.01301 0.01301 Eigenvalues --- 0.01330 0.01375 0.01383 0.01442 0.01873 Eigenvalues --- 0.02093 0.02775 0.02890 0.02942 0.03198 Eigenvalues --- 0.03323 0.03394 0.03713 0.03937 0.04093 Eigenvalues --- 0.04160 0.04231 0.04291 0.04358 0.04400 Eigenvalues --- 0.04437 0.04527 0.04548 0.04634 0.04717 Eigenvalues --- 0.04730 0.04766 0.04807 0.04836 0.04884 Eigenvalues --- 0.04908 0.05045 0.05103 0.05155 0.05180 Eigenvalues --- 0.05239 0.05337 0.05395 0.05508 0.05546 Eigenvalues --- 0.05599 0.05671 0.05760 0.05945 0.05954 Eigenvalues --- 0.06081 0.06283 0.06410 0.06638 0.06703 Eigenvalues --- 0.06730 0.06783 0.06886 0.07003 0.07079 Eigenvalues --- 0.07209 0.07438 0.07509 0.07800 0.08349 Eigenvalues --- 0.09074 0.09278 0.09840 0.09889 0.10489 Eigenvalues --- 0.10528 0.11056 0.11810 0.12449 0.12777 Eigenvalues --- 0.12984 0.13589 0.13773 0.14666 0.15733 Eigenvalues --- 0.15869 0.15972 0.15992 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16007 0.16026 0.16034 0.16096 0.16135 Eigenvalues --- 0.16343 0.17221 0.17579 0.17652 0.18029 Eigenvalues --- 0.18364 0.18733 0.18862 0.19019 0.19319 Eigenvalues --- 0.19959 0.20050 0.20600 0.21245 0.21338 Eigenvalues --- 0.21908 0.22666 0.24148 0.24885 0.25638 Eigenvalues --- 0.25683 0.25976 0.26023 0.26320 0.26721 Eigenvalues --- 0.26955 0.27158 0.27172 0.27284 0.27416 Eigenvalues --- 0.27531 0.28188 0.28980 0.32047 0.32954 Eigenvalues --- 0.34023 0.34170 0.34175 0.34229 0.34258 Eigenvalues --- 0.34294 0.34309 0.34324 0.34375 0.34400 Eigenvalues --- 0.34419 0.34422 0.34451 0.34464 0.34547 Eigenvalues --- 0.34557 0.34637 0.34738 0.34879 0.35252 Eigenvalues --- 0.35380 0.35491 0.35633 0.35806 0.36259 Eigenvalues --- 0.36427 0.37243 0.37362 0.38000 0.38719 Eigenvalues --- 0.38946 0.39578 0.40901 0.41046 0.41172 Eigenvalues --- 0.41413 0.41864 0.42374 0.42750 0.43034 Eigenvalues --- 0.43903 0.43936 0.43964 0.44020 0.44058 Eigenvalues --- 0.44132 0.44161 0.44204 0.51028 0.51273 Eigenvalues --- 0.51416 0.51441 0.51538 0.51673 0.51804 Eigenvalues --- 0.522961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.223 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.75013 0.38165 -0.24036 0.10859 Cosine: 0.544 > 0.500 Length: 1.536 GDIIS step was calculated using 4 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.10878249 RMS(Int)= 0.00188976 Iteration 2 RMS(Cart)= 0.00460053 RMS(Int)= 0.00003477 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00003470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003470 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90929 0.00036 0.00041 -0.00068 -0.00028 2.90901 R2 2.71058 -0.00059 -0.00116 0.00433 0.00317 2.71374 R3 2.91039 -0.00138 -0.00110 -0.00070 -0.00181 2.90858 R4 2.08025 0.00006 0.00014 -0.00159 -0.00146 2.07879 R5 2.90972 -0.00044 0.00042 -0.00086 -0.00041 2.90931 R6 2.70866 -0.00002 0.00069 -0.00277 -0.00209 2.70657 R7 2.06970 -0.00034 0.00042 -0.00126 -0.00084 2.06886 R8 2.62330 -0.00070 -0.00108 0.00164 0.00055 2.62385 R9 2.88939 0.00037 -0.00073 0.00220 0.00144 2.89083 R10 2.76834 -0.00019 0.00018 -0.00090 -0.00072 2.76762 R11 2.07719 0.00006 0.00001 0.00022 0.00023 2.07742 R12 2.69102 -0.00010 0.00108 -0.00361 -0.00253 2.68850 R13 2.91941 -0.00001 0.00115 -0.00186 -0.00069 2.91872 R14 2.09290 0.00019 0.00040 -0.00165 -0.00125 2.09165 R15 1.83467 0.00028 -0.00005 0.00009 0.00005 1.83472 R16 2.72697 -0.00070 0.00084 -0.00000 0.00084 2.72780 R17 2.93101 0.00033 -0.00164 0.00095 -0.00067 2.93034 R18 2.07115 -0.00040 -0.00031 0.00081 0.00050 2.07165 R19 2.91014 -0.00014 -0.00047 0.00190 0.00145 2.91158 R20 2.08510 0.00002 0.00002 0.00004 0.00005 2.08516 R21 2.07223 0.00003 -0.00006 0.00044 0.00038 2.07261 R22 1.92799 0.00035 0.00010 0.00028 0.00038 1.92837 R23 1.93116 0.00008 0.00001 0.00024 0.00025 1.93141 R24 2.66490 0.00000 0.00139 -0.00071 0.00068 2.66558 R25 2.77575 0.00005 0.00030 -0.00149 -0.00118 2.77456 R26 2.06809 0.00031 -0.00013 0.00043 0.00030 2.06840 R27 2.68721 -0.00050 -0.00018 -0.00019 -0.00039 2.68682 R28 2.90375 0.00052 0.00041 0.00142 0.00186 2.90560 R29 2.65504 -0.00111 -0.00012 -0.00178 -0.00189 2.65315 R30 2.09155 0.00076 0.00013 0.00030 0.00043 2.09198 R31 2.68513 -0.00044 0.00050 -0.00562 -0.00514 2.67999 R32 2.91485 -0.00126 0.00028 -0.00723 -0.00702 2.90782 R33 2.06148 0.00068 -0.00080 0.00304 0.00224 2.06372 R34 1.92672 0.00016 0.00001 0.00013 0.00014 1.92686 R35 1.93016 0.00000 0.00002 -0.00009 -0.00007 1.93009 R36 2.94439 0.00031 0.00005 0.00079 0.00081 2.94520 R37 2.89767 -0.00047 0.00052 -0.00199 -0.00147 2.89621 R38 2.07105 0.00001 0.00003 0.00022 0.00025 2.07130 R39 2.89464 -0.00095 0.00079 -0.00203 -0.00126 2.89339 R40 2.77230 -0.00093 0.00020 -0.00187 -0.00167 2.77064 R41 2.06843 0.00037 -0.00007 0.00046 0.00040 2.06882 R42 1.84913 0.00057 0.00001 0.00126 0.00128 1.85040 R43 2.68992 0.00004 -0.00045 0.00207 0.00168 2.69161 R44 2.87542 -0.00004 -0.00053 -0.00048 -0.00099 2.87443 R45 2.67467 -0.00107 0.00050 -0.00347 -0.00296 2.67170 R46 2.08487 0.00003 0.00004 0.00035 0.00039 2.08526 R47 2.69668 -0.00025 0.00003 -0.00139 -0.00136 2.69532 R48 2.09024 -0.00019 0.00011 -0.00051 -0.00041 2.08983 R49 2.67992 -0.00070 0.00032 -0.00188 -0.00156 2.67836 R50 2.08136 0.00043 -0.00010 0.00031 0.00021 2.08157 R51 2.08657 0.00026 -0.00008 0.00078 0.00070 2.08727 R52 1.92345 -0.00016 0.00002 -0.00035 -0.00032 1.92313 R53 1.92925 0.00003 0.00008 -0.00045 -0.00037 1.92888 R54 2.94959 -0.00036 -0.00002 0.00082 0.00083 2.95043 R55 2.91002 0.00048 -0.00060 0.00234 0.00174 2.91175 R56 2.07646 -0.00024 0.00005 0.00004 0.00010 2.07656 R57 2.87380 0.00059 -0.00025 0.00145 0.00119 2.87499 R58 2.70310 -0.00038 -0.00040 0.00172 0.00132 2.70442 R59 2.07263 0.00034 0.00010 -0.00022 -0.00011 2.07252 R60 1.83958 0.00025 -0.00005 0.00067 0.00062 1.84020 R61 1.83258 0.00006 -0.00005 0.00008 0.00002 1.83260 R62 1.83106 0.00008 -0.00005 0.00002 -0.00003 1.83103 R63 2.70547 -0.00079 0.00022 -0.00182 -0.00161 2.70387 R64 2.08025 0.00016 0.00004 -0.00003 0.00001 2.08026 R65 2.75806 -0.00050 0.00034 -0.00232 -0.00197 2.75608 R66 2.09712 -0.00009 0.00007 0.00029 0.00036 2.09748 R67 2.07497 -0.00013 0.00027 -0.00041 -0.00014 2.07483 R68 1.83259 0.00001 -0.00008 0.00007 -0.00001 1.83258 R69 1.83181 0.00021 -0.00007 0.00016 0.00009 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0.01926 0.01812 -2.87203 D106 2.52781 0.00024 -0.00798 -0.00727 -0.01520 2.51262 D107 0.39938 -0.00005 -0.00734 -0.00777 -0.01515 0.38423 D108 -1.68873 0.00005 -0.00798 -0.01188 -0.01986 -1.70859 D109 2.27697 -0.00094 -0.00931 -0.06141 -0.07065 2.20632 D110 0.19861 0.00010 -0.00796 -0.06238 -0.07021 0.12840 D111 -1.94891 0.00000 -0.00744 -0.05929 -0.06662 -2.01553 D112 -1.22216 0.00068 0.01114 0.04389 0.05508 -1.16708 D113 0.91444 0.00070 0.01218 0.04299 0.05518 0.96962 D114 2.99925 0.00034 0.01231 0.04272 0.05505 3.05430 D115 0.77235 0.00028 0.01036 0.04142 0.05183 0.82418 D116 2.90895 0.00030 0.01140 0.04051 0.05193 2.96088 D117 -1.28942 -0.00006 0.01152 0.04025 0.05180 -1.23762 D118 2.89582 0.00033 0.00940 0.03924 0.04869 2.94450 D119 -1.25077 0.00035 0.01044 0.03834 0.04879 -1.20198 D120 0.83404 -0.00000 0.01056 0.03807 0.04866 0.88271 D121 -0.22701 -0.00001 -0.00165 -0.00936 -0.01101 -0.23801 D122 1.84815 0.00059 -0.00157 -0.00634 -0.00791 1.84024 D123 -2.29848 0.00029 -0.00188 -0.00814 -0.01004 -2.30852 D124 2.02074 -0.00062 -0.00148 -0.01120 -0.01267 2.00807 D125 -2.18729 -0.00002 -0.00140 -0.00817 -0.00957 -2.19686 D126 -0.05074 -0.00032 -0.00171 -0.00997 -0.01170 -0.06244 D127 -2.20940 -0.00027 -0.00125 -0.01186 -0.01311 -2.22251 D128 -0.13424 0.00033 -0.00117 -0.00884 -0.01001 -0.14425 D129 2.00231 0.00003 -0.00149 -0.01064 -0.01214 1.99017 D130 -1.00017 0.00011 0.00026 -0.01031 -0.01002 -1.01020 D131 1.13576 0.00006 0.00046 -0.01118 -0.01070 1.12507 D132 -3.10969 0.00003 0.00034 -0.01000 -0.00964 -3.11933 D133 3.04276 -0.00005 0.00141 -0.01349 -0.01211 3.03065 D134 -1.10449 -0.00010 0.00161 -0.01436 -0.01278 -1.11727 D135 0.93324 -0.00013 0.00149 -0.01318 -0.01173 0.92151 D136 0.97707 0.00015 0.00089 -0.01141 -0.01051 0.96655 D137 3.11301 0.00010 0.00109 -0.01228 -0.01119 3.10182 D138 -1.13245 0.00007 0.00097 -0.01109 -0.01013 -1.14258 D139 -0.78593 0.00014 0.00140 0.01016 0.01152 -0.77441 D140 -2.93270 0.00012 0.00117 0.00943 0.01057 -2.92213 D141 1.29682 0.00006 0.00151 0.00882 0.01032 1.30713 D142 -2.94358 -0.00003 0.00180 0.00891 0.01069 -2.93290 D143 1.19283 -0.00005 0.00157 0.00818 0.00974 1.20257 D144 -0.86084 -0.00011 0.00191 0.00757 0.00949 -0.85135 D145 1.25417 0.00002 0.00159 0.01030 0.01189 1.26606 D146 -0.89260 -0.00001 0.00136 0.00957 0.01094 -0.88166 D147 -2.94627 -0.00006 0.00170 0.00897 0.01069 -2.93558 D148 2.90517 0.00023 -0.00216 -0.00096 -0.00315 2.90202 D149 -1.33908 0.00028 -0.00209 0.00265 0.00054 -1.33855 D150 -1.22126 -0.00018 -0.00210 -0.00349 -0.00556 -1.22682 D151 0.81767 -0.00013 -0.00203 0.00012 -0.00187 0.81580 D152 0.86961 -0.00000 -0.00190 -0.00448 -0.00638 0.86323 D153 2.90854 0.00005 -0.00183 -0.00087 -0.00270 2.90585 D154 -0.72222 -0.00035 -0.00124 0.04755 0.04640 -0.67582 D155 1.51775 -0.00005 -0.00305 0.05014 0.04715 1.56490 D156 -2.74185 -0.00000 -0.00231 0.05112 0.04886 -2.69300 D157 -1.23590 -0.00027 -0.00469 -0.00164 -0.00624 -1.24213 D158 2.93373 -0.00022 -0.00429 -0.00370 -0.00794 2.92578 D159 0.84612 -0.00020 -0.00516 -0.00027 -0.00538 0.84074 D160 2.93172 0.00013 -0.00521 -0.00133 -0.00648 2.92524 D161 0.81816 0.00018 -0.00481 -0.00339 -0.00819 0.80997 D162 -1.26945 0.00020 -0.00568 0.00004 -0.00562 -1.27507 D163 0.82105 -0.00004 -0.00505 -0.00450 -0.00951 0.81154 D164 -1.29251 0.00001 -0.00465 -0.00656 -0.01121 -1.30372 D165 2.90307 0.00004 -0.00552 -0.00313 -0.00865 2.89442 D166 -2.68833 0.00019 0.00629 0.00674 0.01306 -2.67527 D167 -0.59664 -0.00009 0.00498 0.00600 0.01093 -0.58571 D168 1.51431 0.00035 0.00511 0.00997 0.01509 1.52939 D169 1.13001 -0.00004 0.00075 -0.00393 -0.00322 1.12679 D170 -3.03963 -0.00003 0.00119 -0.00184 -0.00061 -3.04024 D171 -1.00278 0.00005 0.00102 -0.00164 -0.00063 -1.00340 D172 3.10288 -0.00029 -0.00004 -0.00892 -0.00896 3.09392 D173 0.97620 -0.00003 -0.00010 -0.00875 -0.00884 0.96736 D174 -1.11341 0.00019 0.00027 -0.01034 -0.01007 -1.12348 D175 0.20816 0.00016 0.00733 -0.00533 0.00201 0.21017 D176 -1.88818 -0.00008 0.00692 -0.00951 -0.00259 -1.89077 D177 2.25853 0.00022 0.00688 -0.00781 -0.00092 2.25761 D178 -2.04546 -0.00006 0.00906 -0.00708 0.00200 -2.04346 D179 2.14139 -0.00030 0.00865 -0.01127 -0.00260 2.13879 D180 0.00491 -0.00000 0.00861 -0.00956 -0.00093 0.00398 D181 2.19139 -0.00005 0.00814 -0.00516 0.00299 2.19437 D182 0.09505 -0.00029 0.00772 -0.00934 -0.00161 0.09343 D183 -2.04143 0.00001 0.00769 -0.00764 0.00005 -2.04138 D184 0.85990 0.00023 0.00742 -0.01034 -0.00293 0.85696 D185 3.05849 0.00003 0.00730 -0.01070 -0.00341 3.05507 D186 -1.22657 0.00006 0.00708 -0.01021 -0.00315 -1.22972 D187 3.13758 0.00014 0.00553 -0.00371 0.00183 3.13941 D188 -0.94702 -0.00006 0.00541 -0.00406 0.00136 -0.94566 D189 1.05112 -0.00003 0.00519 -0.00358 0.00162 1.05273 D190 -1.11236 0.00007 0.00671 -0.01029 -0.00357 -1.11593 D191 1.08623 -0.00014 0.00659 -0.01065 -0.00405 1.08218 D192 3.08436 -0.00010 0.00637 -0.01016 -0.00379 3.08057 D193 0.71537 -0.00009 -0.00449 -0.01517 -0.01964 0.69573 D194 2.88474 -0.00021 -0.00374 -0.01488 -0.01860 2.86614 D195 -1.35788 -0.00012 -0.00392 -0.01387 -0.01779 -1.37567 D196 2.78283 0.00013 -0.00483 -0.01416 -0.01898 2.76385 D197 -1.33099 0.00001 -0.00408 -0.01387 -0.01794 -1.34893 D198 0.70957 0.00010 -0.00426 -0.01287 -0.01712 0.69245 D199 -1.35251 -0.00006 -0.00360 -0.01574 -0.01932 -1.37184 D200 0.81685 -0.00017 -0.00285 -0.01545 -0.01828 0.79857 D201 2.85741 -0.00009 -0.00304 -0.01445 -0.01746 2.83995 D202 -2.96423 0.00000 -0.00198 0.02058 0.01860 -2.94563 D203 1.24244 -0.00002 -0.00088 0.02149 0.02059 1.26303 D204 -0.89861 0.00003 -0.00184 0.01991 0.01809 -0.88052 D205 -1.25774 0.00009 -0.00440 0.01489 0.01049 -1.24725 D206 2.88078 0.00014 -0.00442 0.00935 0.00494 2.88572 D207 0.87290 -0.00011 -0.00438 0.01160 0.00722 0.88012 D208 3.05790 -0.00001 -0.00218 0.01176 0.00958 3.06748 D209 1.01438 -0.00011 -0.00204 0.01007 0.00803 1.02241 D210 0.94075 -0.00002 -0.00118 0.00817 0.00699 0.94774 D211 -1.10277 -0.00013 -0.00105 0.00649 0.00544 -1.09733 D212 -1.11957 0.00021 -0.00190 0.01043 0.00852 -1.11104 D213 3.12010 0.00011 -0.00177 0.00874 0.00697 3.12707 Item Value Threshold Converged? Maximum Force 0.001419 0.002500 YES RMS Force 0.000361 0.001667 YES Maximum Displacement 0.490065 0.010000 NO RMS Displacement 0.110198 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207326 1.032102 0.224434 2 6 0 -0.159966 0.325691 0.189924 3 8 0 2.135541 0.294690 -0.586049 4 6 0 1.163923 2.469869 -0.323224 5 6 0 -1.259857 1.168900 0.860309 6 8 0 -0.055921 -0.974864 0.780766 7 6 0 3.006968 -0.546661 0.092646 8 6 0 0.064257 3.261949 0.386358 9 7 0 2.445402 3.174596 -0.245050 10 8 0 -2.550332 0.571461 0.902624 11 6 0 -1.321897 2.598084 0.277957 12 8 0 3.970707 0.304543 0.748640 13 6 0 3.703670 -1.486184 -0.925432 14 6 0 -2.961899 -0.538363 0.135428 15 7 0 -2.399143 3.354474 0.928443 16 6 0 5.281781 -0.192964 0.983380 17 6 0 4.963247 -0.785405 -1.460707 18 8 0 2.837096 -1.859252 -1.965167 19 8 0 -3.826767 -1.232381 1.019507 20 6 0 -3.703499 -0.087593 -1.135241 21 6 0 5.983493 -0.666318 -0.325266 22 6 0 5.327743 -1.257768 2.084727 23 7 0 5.426074 -1.476046 -2.668361 24 6 0 -5.157119 -1.591467 0.659013 25 6 0 -5.008444 0.561132 -0.699381 26 8 0 -2.893991 0.797526 -1.883642 27 8 0 6.989795 0.236781 -0.779262 28 8 0 4.802283 -0.687084 3.270908 29 6 0 -5.933894 -0.530041 -0.182205 30 6 0 -5.228505 -2.978375 -0.008487 31 8 0 -5.558630 1.234927 -1.835775 32 8 0 -6.971451 0.129084 0.550114 33 7 0 -4.506853 -3.987703 0.758045 34 1 0 1.568144 1.060985 1.263224 35 1 0 -0.416393 0.146604 -0.859240 36 1 0 0.906118 2.392055 -1.389055 37 1 0 -0.975195 1.268256 1.925306 38 1 0 -0.210620 -0.881849 1.734731 39 1 0 2.464016 -1.118396 0.854309 40 1 0 0.326175 3.379834 1.451738 41 1 0 0.031221 4.273749 -0.035650 42 1 0 3.162378 2.559765 -0.631368 43 1 0 2.700452 3.275839 0.739483 44 1 0 -1.600161 2.501404 -0.776205 45 1 0 4.016685 -2.390285 -0.368533 46 1 0 -2.116864 -1.185058 -0.110188 47 1 0 -2.393829 4.305311 0.560246 48 1 0 -2.204693 3.442086 1.927288 49 1 0 5.824643 0.680719 1.362038 50 1 0 4.686544 0.230090 -1.761933 51 1 0 3.415740 -1.898120 -2.754140 52 1 0 -3.926152 -0.978766 -1.746706 53 1 0 6.429316 -1.664347 -0.157412 54 1 0 4.762149 -2.153622 1.783230 55 1 0 6.380891 -1.565599 2.211696 56 1 0 6.109229 -0.897239 -3.152038 57 1 0 5.904124 -2.344035 -2.423543 58 1 0 -5.669775 -1.654162 1.628943 59 1 0 -4.791491 1.278499 0.101326 60 1 0 -3.521180 1.352006 -2.381089 61 1 0 7.699847 0.263310 -0.119282 62 1 0 4.791788 -1.374214 3.953980 63 1 0 -6.362961 -1.023167 -1.067949 64 1 0 -6.304793 -3.199957 -0.164911 65 1 0 -4.777849 -2.929518 -1.008498 66 1 0 -6.285153 1.788495 -1.509946 67 1 0 -7.691362 -0.504743 0.690586 68 1 0 -4.631057 -4.903185 0.330400 69 1 0 -4.888899 -4.052964 1.700920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2315626 0.0556096 0.0518991 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3966.3372937002 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.87900875 A.U. after 11 cycles Convg = 0.4961D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002438199 RMS 0.000305012 Step number 15 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 3.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00160 0.00238 0.00241 0.00261 0.00329 Eigenvalues --- 0.00392 0.00477 0.00503 0.00607 0.00680 Eigenvalues --- 0.00707 0.00739 0.00798 0.00810 0.00858 Eigenvalues --- 0.01122 0.01220 0.01279 0.01301 0.01311 Eigenvalues --- 0.01322 0.01376 0.01394 0.01445 0.01863 Eigenvalues --- 0.02047 0.02731 0.02779 0.02932 0.03229 Eigenvalues --- 0.03316 0.03361 0.03712 0.03913 0.04096 Eigenvalues --- 0.04138 0.04224 0.04268 0.04340 0.04421 Eigenvalues --- 0.04429 0.04528 0.04552 0.04637 0.04720 Eigenvalues --- 0.04739 0.04781 0.04820 0.04836 0.04889 Eigenvalues --- 0.04905 0.05069 0.05111 0.05136 0.05189 Eigenvalues --- 0.05239 0.05329 0.05389 0.05502 0.05545 Eigenvalues --- 0.05595 0.05670 0.05780 0.05941 0.05957 Eigenvalues --- 0.06096 0.06298 0.06400 0.06600 0.06701 Eigenvalues --- 0.06750 0.06780 0.06928 0.07048 0.07147 Eigenvalues --- 0.07208 0.07436 0.07563 0.07977 0.08399 Eigenvalues --- 0.09081 0.09285 0.09873 0.10148 0.10460 Eigenvalues --- 0.10559 0.11077 0.11799 0.12489 0.12861 Eigenvalues --- 0.13041 0.13651 0.13771 0.14761 0.15765 Eigenvalues --- 0.15887 0.15959 0.15976 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16018 0.16052 0.16110 0.16207 Eigenvalues --- 0.16365 0.17410 0.17567 0.17682 0.18173 Eigenvalues --- 0.18294 0.18718 0.18836 0.19180 0.19322 Eigenvalues --- 0.19892 0.20256 0.20945 0.21206 0.21564 Eigenvalues --- 0.21934 0.22651 0.24439 0.25401 0.25522 Eigenvalues --- 0.25675 0.25990 0.26133 0.26383 0.26739 Eigenvalues --- 0.26967 0.27129 0.27192 0.27287 0.27499 Eigenvalues --- 0.27658 0.28191 0.28865 0.31802 0.32925 Eigenvalues --- 0.34055 0.34174 0.34180 0.34189 0.34281 Eigenvalues --- 0.34290 0.34312 0.34339 0.34376 0.34393 Eigenvalues --- 0.34419 0.34423 0.34439 0.34473 0.34537 Eigenvalues --- 0.34606 0.34685 0.34748 0.34893 0.35111 Eigenvalues --- 0.35254 0.35441 0.35751 0.35928 0.36185 Eigenvalues --- 0.36756 0.37107 0.37586 0.38002 0.38721 Eigenvalues --- 0.39235 0.40229 0.40640 0.41062 0.41099 Eigenvalues --- 0.41473 0.41870 0.42121 0.42615 0.43670 Eigenvalues --- 0.43922 0.43956 0.43987 0.44026 0.44067 Eigenvalues --- 0.44124 0.44176 0.44594 0.50385 0.51240 Eigenvalues --- 0.51407 0.51446 0.51519 0.51669 0.51757 Eigenvalues --- 0.520931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.241 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.18949 -0.14414 -0.12229 0.02386 0.05308 Cosine: 0.613 > 0.500 Length: 1.597 GDIIS step was calculated using 5 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.05786595 RMS(Int)= 0.00053216 Iteration 2 RMS(Cart)= 0.00168264 RMS(Int)= 0.00003108 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00003108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003108 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90901 -0.00011 -0.00001 -0.00075 -0.00078 2.90823 R2 2.71374 -0.00067 0.00036 0.00090 0.00126 2.71500 R3 2.90858 -0.00010 -0.00037 -0.00004 -0.00042 2.90815 R4 2.07879 0.00016 -0.00012 -0.00040 -0.00052 2.07827 R5 2.90931 -0.00019 -0.00013 0.00012 0.00000 2.90931 R6 2.70657 0.00040 -0.00015 -0.00089 -0.00105 2.70553 R7 2.06886 0.00008 -0.00069 -0.00033 -0.00101 2.06785 R8 2.62385 0.00005 0.00051 0.00156 0.00207 2.62592 R9 2.89083 0.00009 0.00052 0.00086 0.00136 2.89219 R10 2.76762 -0.00001 -0.00026 -0.00030 -0.00056 2.76705 R11 2.07742 0.00002 0.00001 0.00009 0.00010 2.07752 R12 2.68850 0.00018 -0.00046 -0.00066 -0.00112 2.68738 R13 2.91872 0.00003 -0.00028 -0.00082 -0.00107 2.91765 R14 2.09165 0.00060 -0.00029 0.00035 0.00005 2.09170 R15 1.83472 0.00021 0.00009 0.00010 0.00020 1.83492 R16 2.72780 -0.00037 -0.00081 -0.00081 -0.00158 2.72622 R17 2.93034 -0.00009 0.00167 -0.00065 0.00107 2.93141 R18 2.07165 -0.00033 0.00013 -0.00020 -0.00007 2.07158 R19 2.91158 -0.00063 0.00047 -0.00065 -0.00017 2.91141 R20 2.08516 -0.00001 0.00003 0.00022 0.00026 2.08541 R21 2.07261 -0.00007 0.00009 0.00005 0.00014 2.07275 R22 1.92837 -0.00012 0.00008 -0.00022 -0.00014 1.92823 R23 1.93141 -0.00015 0.00001 -0.00021 -0.00020 1.93121 R24 2.66558 0.00108 -0.00094 0.00341 0.00247 2.66805 R25 2.77456 0.00056 -0.00045 0.00026 -0.00020 2.77436 R26 2.06840 0.00031 0.00026 -0.00011 0.00015 2.06855 R27 2.68682 -0.00016 -0.00003 -0.00065 -0.00069 2.68613 R28 2.90560 -0.00008 0.00044 0.00076 0.00119 2.90680 R29 2.65315 -0.00060 -0.00048 -0.00110 -0.00158 2.65157 R30 2.09198 0.00048 0.00018 0.00097 0.00115 2.09313 R31 2.67999 0.00057 -0.00075 -0.00173 -0.00245 2.67754 R32 2.90782 -0.00043 -0.00071 -0.00244 -0.00314 2.90468 R33 2.06372 -0.00005 0.00102 0.00129 0.00230 2.06602 R34 1.92686 0.00019 0.00001 0.00033 0.00034 1.92720 R35 1.93009 -0.00002 -0.00001 -0.00013 -0.00014 1.92995 R36 2.94520 0.00031 0.00062 0.00034 0.00092 2.94612 R37 2.89621 0.00005 -0.00087 -0.00056 -0.00143 2.89478 R38 2.07130 -0.00006 -0.00004 0.00002 -0.00003 2.07127 R39 2.89339 -0.00045 -0.00085 -0.00176 -0.00264 2.89075 R40 2.77064 -0.00066 -0.00060 -0.00193 -0.00253 2.76811 R41 2.06882 0.00014 0.00019 0.00036 0.00055 2.06937 R42 1.85040 0.00013 0.00034 0.00075 0.00109 1.85149 R43 2.69161 0.00021 0.00051 0.00118 0.00172 2.69333 R44 2.87443 0.00038 -0.00014 0.00049 0.00035 2.87478 R45 2.67170 0.00019 -0.00098 -0.00119 -0.00217 2.66954 R46 2.08526 -0.00008 0.00002 0.00032 0.00034 2.08560 R47 2.69532 0.00009 -0.00053 -0.00043 -0.00096 2.69437 R48 2.08983 -0.00008 -0.00014 -0.00025 -0.00040 2.08943 R49 2.67836 -0.00020 -0.00076 -0.00125 -0.00201 2.67635 R50 2.08157 0.00013 0.00019 0.00027 0.00046 2.08203 R51 2.08727 0.00009 0.00028 0.00070 0.00099 2.08826 R52 1.92313 -0.00010 -0.00009 -0.00032 -0.00041 1.92272 R53 1.92888 0.00011 -0.00010 -0.00004 -0.00014 1.92874 R54 2.95043 0.00020 -0.00003 0.00029 0.00025 2.95068 R55 2.91175 0.00005 0.00066 0.00047 0.00113 2.91288 R56 2.07656 -0.00021 -0.00010 -0.00020 -0.00030 2.07626 R57 2.87499 0.00049 0.00056 0.00096 0.00147 2.87646 R58 2.70442 -0.00059 0.00011 0.00007 0.00018 2.70459 R59 2.07252 0.00005 0.00004 -0.00028 -0.00024 2.07228 R60 1.84020 0.00008 0.00018 0.00034 0.00052 1.84072 R61 1.83260 0.00004 0.00002 -0.00007 -0.00005 1.83255 R62 1.83103 0.00003 0.00003 -0.00011 -0.00008 1.83096 R63 2.70387 -0.00044 -0.00070 -0.00154 -0.00224 2.70163 R64 2.08026 0.00013 0.00006 0.00039 0.00045 2.08071 R65 2.75608 0.00009 -0.00066 -0.00073 -0.00139 2.75469 R66 2.09748 -0.00017 -0.00001 -0.00005 -0.00006 2.09742 R67 2.07483 -0.00009 -0.00018 -0.00008 -0.00026 2.07457 R68 1.83258 -0.00014 0.00013 -0.00036 -0.00023 1.83235 R69 1.83190 0.00017 0.00005 0.00016 0.00021 1.83212 R70 1.92383 -0.00006 -0.00012 -0.00028 -0.00040 1.92343 R71 1.92644 -0.00014 -0.00017 -0.00041 -0.00058 1.92586 A1 1.90267 0.00054 0.00157 0.00513 0.00671 1.90938 A2 1.97756 -0.00019 0.00015 -0.00042 -0.00028 1.97729 A3 1.90134 0.00014 -0.00160 -0.00029 -0.00189 1.89945 A4 1.87243 -0.00062 -0.00121 -0.00542 -0.00664 1.86580 A5 1.91179 -0.00001 0.00115 -0.00063 0.00053 1.91233 A6 1.89729 0.00014 0.00000 0.00155 0.00156 1.89885 A7 1.95354 -0.00004 0.00104 -0.00358 -0.00251 1.95103 A8 1.92083 0.00048 0.00071 0.00454 0.00523 1.92606 A9 1.88030 -0.00015 -0.00050 0.00059 0.00008 1.88038 A10 1.94938 -0.00063 -0.00158 -0.00264 -0.00424 1.94514 A11 1.91724 0.00009 -0.00098 -0.00036 -0.00134 1.91590 A12 1.83776 0.00029 0.00134 0.00190 0.00323 1.84099 A13 2.02745 0.00129 0.00110 0.00049 0.00159 2.02905 A14 1.91654 0.00002 0.00048 0.00242 0.00291 1.91945 A15 1.98868 0.00010 -0.00074 -0.00010 -0.00084 1.98784 A16 1.86029 0.00013 0.00005 0.00036 0.00041 1.86070 A17 1.93380 -0.00020 0.00042 -0.00072 -0.00030 1.93350 A18 1.89420 0.00002 -0.00023 -0.00149 -0.00172 1.89247 A19 1.86608 -0.00005 -0.00002 -0.00061 -0.00063 1.86544 A20 2.01638 0.00092 -0.00008 -0.00134 -0.00149 2.01489 A21 1.95122 -0.00008 0.00069 -0.00231 -0.00160 1.94962 A22 1.85918 0.00001 -0.00014 0.00148 0.00133 1.86051 A23 1.94266 -0.00119 0.00158 0.01152 0.01308 1.95575 A24 1.81559 0.00031 -0.00059 -0.00439 -0.00490 1.81070 A25 1.86508 0.00007 -0.00189 -0.00627 -0.00816 1.85692 A26 1.88259 -0.00006 -0.00131 -0.00067 -0.00197 1.88061 A27 1.85859 0.00023 -0.00212 0.00222 0.00004 1.85863 A28 1.90519 -0.00026 0.00265 -0.00201 0.00059 1.90578 A29 1.92281 0.00007 0.00030 -0.00124 -0.00092 1.92190 A30 1.93443 -0.00024 -0.00034 -0.00076 -0.00093 1.93350 A31 1.89912 0.00007 0.00095 0.00318 0.00407 1.90319 A32 1.94194 0.00013 -0.00147 -0.00124 -0.00274 1.93920 A33 1.97251 0.00001 0.00071 -0.00091 -0.00018 1.97233 A34 1.90980 -0.00003 -0.00005 0.00075 0.00070 1.91050 A35 1.89741 0.00023 -0.00044 -0.00033 -0.00079 1.89662 A36 1.90447 -0.00010 -0.00054 -0.00063 -0.00118 1.90329 A37 1.92125 -0.00019 0.00057 0.00063 0.00120 1.92244 A38 1.85469 0.00009 -0.00031 0.00059 0.00028 1.85498 A39 1.88037 -0.00042 -0.00011 -0.00180 -0.00191 1.87846 A40 1.89382 0.00011 -0.00003 0.00076 0.00073 1.89455 A41 1.82247 0.00021 0.00100 0.00161 0.00261 1.82508 A42 2.18816 -0.00244 -0.00092 -0.00062 -0.00154 2.18662 A43 1.91350 0.00008 0.00059 -0.00528 -0.00466 1.90884 A44 1.91678 0.00011 -0.00127 0.00016 -0.00114 1.91564 A45 1.86671 -0.00003 -0.00041 0.00373 0.00332 1.87003 A46 1.98990 -0.00019 -0.00006 0.00138 0.00128 1.99118 A47 1.91191 -0.00006 0.00024 -0.00042 -0.00019 1.91172 A48 1.86050 0.00008 0.00091 0.00083 0.00176 1.86226 A49 2.07640 0.00006 -0.00072 0.00286 0.00230 2.07870 A50 1.89703 0.00013 0.00135 0.00088 0.00236 1.89939 A51 1.94969 -0.00019 0.00067 -0.00213 -0.00152 1.94817 A52 1.86667 0.00008 -0.00176 -0.00233 -0.00411 1.86256 A53 1.94865 0.00004 -0.00234 -0.00065 -0.00304 1.94560 A54 1.89201 -0.00034 0.00081 -0.00120 -0.00040 1.89161 A55 1.90716 0.00026 0.00129 0.00535 0.00668 1.91384 A56 1.79662 0.00126 -0.00225 0.00346 0.00116 1.79778 A57 1.93828 -0.00105 0.00068 0.00838 0.00901 1.94728 A58 1.94171 -0.00020 0.00237 -0.00537 -0.00297 1.93874 A59 1.94360 -0.00028 -0.00056 -0.00024 -0.00063 1.94297 A60 1.89896 -0.00013 -0.00002 -0.00244 -0.00254 1.89642 A61 1.93979 0.00043 -0.00035 -0.00351 -0.00389 1.93590 A62 1.89294 0.00075 -0.00047 0.00360 0.00313 1.89607 A63 1.91535 -0.00048 0.00005 -0.00075 -0.00070 1.91465 A64 1.84643 -0.00006 0.00035 0.00063 0.00098 1.84741 A65 1.96364 0.00001 0.00109 0.00052 0.00163 1.96527 A66 1.97078 -0.00016 -0.00111 -0.00158 -0.00270 1.96809 A67 1.80783 0.00008 0.00049 0.00081 0.00131 1.80914 A68 1.95938 0.00009 -0.00055 0.00037 -0.00016 1.95922 A69 1.88512 -0.00022 -0.00086 -0.00182 -0.00270 1.88242 A70 1.86574 0.00020 0.00102 0.00177 0.00279 1.86853 A71 1.89985 0.00007 -0.00066 -0.00082 -0.00144 1.89842 A72 1.90779 0.00031 0.00043 -0.00031 0.00010 1.90790 A73 1.88757 -0.00030 0.00036 -0.00150 -0.00114 1.88643 A74 2.02319 -0.00058 -0.00040 -0.00255 -0.00298 2.02021 A75 1.87582 0.00034 0.00051 0.00384 0.00435 1.88017 A76 1.86512 0.00016 -0.00019 0.00145 0.00127 1.86639 A77 1.81574 0.00009 -0.00026 0.00111 0.00085 1.81659 A78 2.13554 0.00047 -0.00128 0.00486 0.00392 2.13946 A79 1.87736 -0.00012 0.00053 0.00089 0.00150 1.87885 A80 1.92258 -0.00060 0.00078 0.00013 0.00086 1.92345 A81 1.89468 0.00025 -0.00101 -0.00217 -0.00318 1.89150 A82 1.95616 0.00060 -0.00063 0.00032 -0.00034 1.95581 A83 1.90722 -0.00006 0.00046 0.00043 0.00089 1.90811 A84 1.90478 -0.00007 -0.00016 0.00031 0.00017 1.90495 A85 1.92441 -0.00026 -0.00010 -0.00013 -0.00022 1.92419 A86 1.97427 -0.00018 -0.00059 -0.00103 -0.00163 1.97264 A87 1.90515 0.00016 0.00010 -0.00099 -0.00089 1.90426 A88 1.85806 0.00049 0.00137 0.00360 0.00496 1.86302 A89 1.88703 -0.00007 -0.00043 -0.00142 -0.00185 1.88518 A90 1.91273 -0.00014 -0.00034 0.00001 -0.00032 1.91241 A91 1.88657 0.00043 0.00078 0.00102 0.00180 1.88837 A92 1.93152 -0.00048 -0.00039 -0.00261 -0.00299 1.92853 A93 1.88056 0.00052 -0.00046 0.00284 0.00238 1.88294 A94 1.94569 -0.00000 -0.00032 -0.00012 -0.00044 1.94526 A95 1.94927 -0.00042 0.00014 -0.00058 -0.00043 1.94884 A96 1.86960 -0.00005 0.00020 -0.00052 -0.00032 1.86928 A97 1.91290 0.00009 -0.00002 0.00144 0.00141 1.91432 A98 1.92928 -0.00050 0.00064 -0.00030 0.00034 1.92962 A99 1.85798 0.00021 0.00022 0.00123 0.00145 1.85943 A100 2.01492 -0.00033 -0.00048 0.00482 0.00447 2.01939 A101 1.96042 0.00003 0.00065 -0.00235 -0.00176 1.95866 A102 1.79952 0.00012 -0.00000 0.00071 0.00068 1.80020 A103 1.93420 0.00046 0.00070 -0.00030 0.00033 1.93454 A104 1.85694 0.00001 -0.00136 -0.00280 -0.00417 1.85277 A105 1.88537 -0.00035 0.00035 -0.00039 -0.00002 1.88534 A106 1.88955 0.00022 -0.00077 0.00097 0.00022 1.88977 A107 1.87872 0.00005 0.00063 -0.00184 -0.00123 1.87749 A108 1.89490 -0.00002 0.00071 0.00078 0.00149 1.89639 A109 1.95385 -0.00033 0.00096 -0.00140 -0.00046 1.95340 A110 1.91908 -0.00005 -0.00039 0.00114 0.00077 1.91984 A111 1.92605 0.00014 -0.00112 0.00036 -0.00075 1.92530 A112 1.83186 0.00009 0.00026 0.00010 0.00036 1.83222 A113 1.89366 -0.00011 -0.00017 -0.00001 -0.00018 1.89348 A114 1.88438 -0.00012 0.00031 0.00068 0.00099 1.88538 A115 1.94778 -0.00015 -0.00036 0.00299 0.00270 1.95048 A116 1.98033 0.00003 -0.00071 -0.00137 -0.00211 1.97822 A117 1.89959 -0.00008 0.00053 -0.00221 -0.00170 1.89789 A118 1.85948 0.00018 0.00058 0.00195 0.00253 1.86201 A119 1.85966 0.00024 -0.00041 -0.00058 -0.00103 1.85863 A120 1.91297 -0.00020 0.00038 -0.00069 -0.00030 1.91267 A121 1.95229 0.00016 0.00018 0.00158 0.00176 1.95405 A122 1.86050 -0.00035 0.00083 -0.00246 -0.00162 1.85888 A123 1.91293 0.00028 0.00024 0.00121 0.00145 1.91438 A124 1.99953 0.00003 -0.00111 -0.00015 -0.00125 1.99827 A125 1.88220 -0.00012 0.00002 0.00055 0.00057 1.88277 A126 1.85306 0.00000 -0.00015 -0.00078 -0.00092 1.85214 A127 1.86500 -0.00021 0.00071 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-1.13011 0.00004 -0.00125 -0.00510 -0.00635 -1.13645 D16 3.01923 0.00028 -0.00001 -0.00295 -0.00296 3.01627 D17 -1.08312 0.00010 0.00039 -0.00206 -0.00168 -1.08480 D18 0.97073 0.00018 -0.00002 -0.00264 -0.00266 0.96807 D19 -1.19805 0.00000 0.00070 -0.00585 -0.00516 -1.20321 D20 0.98278 -0.00017 0.00110 -0.00497 -0.00388 0.97890 D21 3.03664 -0.00010 0.00069 -0.00555 -0.00486 3.03177 D22 -3.11382 -0.00073 0.00074 0.02692 0.02765 -3.08616 D23 0.92385 0.00022 -0.00205 0.01387 0.01182 0.93566 D24 -1.10755 0.00017 -0.00007 0.02174 0.02167 -1.08588 D25 -0.95106 -0.00060 0.00126 0.02820 0.02946 -0.92160 D26 3.08660 0.00035 -0.00153 0.01515 0.01363 3.10023 D27 1.05521 0.00030 0.00045 0.02302 0.02348 1.07868 D28 1.08140 -0.00057 0.00134 0.02873 0.03006 1.11146 D29 -1.16412 0.00038 -0.00145 0.01567 0.01423 -1.14990 D30 3.08767 0.00033 0.00053 0.02355 0.02407 3.11174 D31 1.53761 0.00002 -0.00016 -0.00255 -0.00272 1.53489 D32 -0.64344 0.00017 -0.00091 0.00065 -0.00027 -0.64371 D33 -2.72363 0.00023 0.00031 0.00135 0.00166 -2.72196 D34 -1.27253 -0.00017 -0.00878 0.03603 0.02732 -1.24521 D35 2.92141 0.00012 -0.00858 0.03675 0.02809 2.94950 D36 0.78415 0.00008 -0.00872 0.04042 0.03170 0.81585 D37 -0.97687 0.00000 0.00137 0.00306 0.00443 -0.97243 D38 1.14913 -0.00014 0.00112 0.00218 0.00330 1.15243 D39 -3.11541 0.00008 0.00048 0.00310 0.00358 -3.11183 D40 3.09422 0.00001 0.00166 0.00192 0.00358 3.09780 D41 -1.06297 -0.00013 0.00141 0.00104 0.00245 -1.06052 D42 0.95568 0.00009 0.00076 0.00197 0.00273 0.95841 D43 1.05036 0.00017 0.00157 0.00397 0.00554 1.05590 D44 -3.10683 0.00004 0.00132 0.00309 0.00441 -3.10241 D45 -1.08819 0.00025 0.00068 0.00402 0.00470 -1.08349 D46 0.85451 0.00016 0.00227 0.00881 0.01108 0.86559 D47 -1.10910 0.00007 0.00117 0.00747 0.00864 -1.10046 D48 3.02611 0.00010 0.00269 0.01139 0.01408 3.04019 D49 1.06251 0.00001 0.00159 0.01004 0.01164 1.07414 D50 -1.19602 -0.00002 0.00264 0.00883 0.01147 -1.18454 D51 3.12356 -0.00011 0.00154 0.00749 0.00903 3.13260 D52 -0.27167 -0.00004 -0.00480 -0.05706 -0.06192 -0.33359 D53 1.97806 -0.00045 -0.00247 -0.05083 -0.05327 1.92479 D54 -2.30272 -0.00073 -0.00430 -0.05529 -0.05957 -2.36229 D55 -0.96091 -0.00004 0.00271 -0.01544 -0.01274 -0.97365 D56 3.12302 0.00006 0.00329 -0.01358 -0.01031 3.11271 D57 1.11065 -0.00008 0.00306 -0.01666 -0.01360 1.09705 D58 3.03836 -0.00021 0.00090 -0.02158 -0.02072 3.01763 D59 0.83910 -0.00011 0.00147 -0.01972 -0.01829 0.82081 D60 -1.17326 -0.00024 0.00125 -0.02280 -0.02158 -1.19485 D61 1.06690 -0.00003 0.00179 -0.01863 -0.01681 1.05008 D62 -1.13236 0.00007 0.00236 -0.01677 -0.01438 -1.14674 D63 3.13846 -0.00006 0.00213 -0.01985 -0.01767 3.12079 D64 -2.63612 0.00006 -0.00560 -0.00087 -0.00647 -2.64259 D65 -0.56595 -0.00024 -0.00385 -0.00238 -0.00624 -0.57220 D66 1.57481 -0.00018 -0.00527 -0.00230 -0.00755 1.56726 D67 1.52901 0.00008 0.00380 0.00565 0.00945 1.53846 D68 -0.62882 0.00006 0.00538 0.00728 0.01267 -0.61615 D69 -2.71486 -0.00020 0.00452 0.00344 0.00798 -2.70687 D70 -0.51273 0.00009 0.00500 0.00460 0.00959 -0.50315 D71 -2.67056 0.00008 0.00658 0.00623 0.01281 -2.65775 D72 1.52659 -0.00019 0.00572 0.00239 0.00812 1.53471 D73 -2.62844 0.00008 0.00502 0.00193 0.00692 -2.62152 D74 1.49692 0.00006 0.00660 0.00357 0.01014 1.50706 D75 -0.58912 -0.00021 0.00574 -0.00027 0.00546 -0.58366 D76 1.00533 -0.00013 -0.00228 0.00571 0.00345 1.00878 D77 -3.12096 -0.00006 -0.00355 0.00284 -0.00070 -3.12166 D78 -1.03807 -0.00012 -0.00226 0.00450 0.00225 -1.03582 D79 -1.12366 -0.00003 -0.00230 0.00581 0.00352 -1.12014 D80 1.03324 0.00004 -0.00357 0.00294 -0.00063 1.03261 D81 3.11613 -0.00002 -0.00228 0.00461 0.00232 3.11845 D82 3.13052 0.00003 -0.00194 0.00511 0.00318 3.13370 D83 -0.99576 0.00010 -0.00322 0.00224 -0.00097 -0.99674 D84 1.08713 0.00004 -0.00192 0.00390 0.00198 1.08911 D85 2.52332 0.00095 0.00916 0.03896 0.04804 2.57136 D86 -1.67824 0.00085 0.00760 0.04466 0.05232 -1.62592 D87 0.49226 0.00050 0.00936 0.04232 0.05169 0.54396 D88 3.09672 0.00002 0.00018 -0.01530 -0.01511 3.08161 D89 1.08739 -0.00007 -0.00000 -0.01764 -0.01764 1.06975 D90 0.94160 -0.00005 0.00045 -0.00949 -0.00904 0.93255 D91 -1.06773 -0.00013 0.00027 -0.01183 -0.01157 -1.07930 D92 -1.17016 0.00009 -0.00044 -0.01039 -0.01083 -1.18099 D93 3.10370 0.00000 -0.00063 -0.01273 -0.01336 3.09034 D94 0.98700 0.00032 -0.00095 -0.00627 -0.00717 0.97983 D95 -1.25313 0.00032 -0.00020 -0.00587 -0.00603 -1.25916 D96 3.01830 0.00011 -0.00117 -0.00770 -0.00883 3.00947 D97 1.18397 0.00018 -0.00187 0.00034 -0.00149 1.18248 D98 -2.87353 -0.00029 -0.00253 -0.00369 -0.00620 -2.87973 D99 -0.84900 -0.00009 -0.00233 -0.00295 -0.00526 -0.85426 D100 -2.94077 0.00007 -0.00165 -0.00218 -0.00380 -2.94457 D101 -0.71509 -0.00040 -0.00231 -0.00621 -0.00851 -0.72360 D102 1.30945 -0.00021 -0.00210 -0.00547 -0.00757 1.30188 D103 -0.83906 0.00020 -0.00094 0.00327 0.00234 -0.83673 D104 1.38662 -0.00027 -0.00160 -0.00076 -0.00237 1.38425 D105 -2.87203 -0.00008 -0.00139 -0.00002 -0.00143 -2.87346 D106 2.51262 0.00002 0.00730 -0.00002 0.00733 2.51995 D107 0.38423 -0.00004 0.00675 0.00083 0.00754 0.39177 D108 -1.70859 0.00018 0.00636 -0.00078 0.00557 -1.70301 D109 2.20632 -0.00074 0.00164 -0.02652 -0.02485 2.18147 D110 0.12840 -0.00011 0.00237 -0.03824 -0.03582 0.09258 D111 -2.01553 -0.00038 0.00320 -0.03199 -0.02879 -2.04432 D112 -1.16708 -0.00061 0.00230 0.01153 0.01384 -1.15324 D113 0.96962 -0.00031 0.00234 0.01257 0.01490 0.98452 D114 3.05430 -0.00061 0.00199 0.01170 0.01368 3.06798 D115 0.82418 0.00015 -0.00035 0.02067 0.02033 0.84451 D116 2.96088 0.00045 -0.00031 0.02170 0.02139 2.98227 D117 -1.23762 0.00015 -0.00066 0.02083 0.02016 -1.21745 D118 2.94450 0.00010 -0.00101 0.01494 0.01397 2.95848 D119 -1.20198 0.00039 -0.00098 0.01598 0.01503 -1.18695 D120 0.88271 0.00010 -0.00132 0.01511 0.01381 0.89651 D121 -0.23801 -0.00005 0.00435 0.01176 0.01612 -0.22189 D122 1.84024 0.00027 0.00563 0.01558 0.02121 1.86145 D123 -2.30852 0.00009 0.00487 0.01418 0.01905 -2.28947 D124 2.00807 -0.00018 0.00330 0.01035 0.01366 2.02173 D125 -2.19686 0.00014 0.00458 0.01416 0.01874 -2.17812 D126 -0.06244 -0.00004 0.00382 0.01277 0.01659 -0.04585 D127 -2.22251 -0.00002 0.00368 0.01158 0.01528 -2.20723 D128 -0.14425 0.00030 0.00496 0.01540 0.02037 -0.12389 D129 1.99017 0.00012 0.00420 0.01400 0.01821 2.00838 D130 -1.01020 0.00001 -0.00058 0.00984 0.00928 -1.00092 D131 1.12507 -0.00002 -0.00070 0.00873 0.00804 1.13310 D132 -3.11933 -0.00003 -0.00095 0.00833 0.00740 -3.11194 D133 3.03065 0.00005 -0.00067 0.01016 0.00947 3.04012 D134 -1.11727 0.00003 -0.00080 0.00904 0.00823 -1.10904 D135 0.92151 0.00001 -0.00104 0.00864 0.00759 0.92911 D136 0.96655 0.00014 0.00005 0.01106 0.01111 0.97766 D137 3.10182 0.00011 -0.00007 0.00994 0.00987 3.11169 D138 -1.14258 0.00010 -0.00032 0.00954 0.00923 -1.13335 D139 -0.77441 0.00001 -0.00284 -0.00804 -0.01089 -0.78531 D140 -2.92213 0.00008 -0.00292 -0.00899 -0.01192 -2.93405 D141 1.30713 0.00001 -0.00303 -0.01018 -0.01321 1.29392 D142 -2.93290 -0.00003 -0.00260 -0.00510 -0.00770 -2.94060 D143 1.20257 0.00004 -0.00268 -0.00604 -0.00873 1.19384 D144 -0.85135 -0.00002 -0.00279 -0.00723 -0.01002 -0.86137 D145 1.26606 -0.00013 -0.00247 -0.00815 -0.01063 1.25543 D146 -0.88166 -0.00006 -0.00256 -0.00910 -0.01166 -0.89331 D147 -2.93558 -0.00012 -0.00266 -0.01029 -0.01295 -2.94852 D148 2.90202 -0.00001 0.00275 -0.00796 -0.00523 2.89680 D149 -1.33855 0.00000 0.00338 -0.00577 -0.00240 -1.34094 D150 -1.22682 -0.00010 0.00193 -0.01119 -0.00925 -1.23607 D151 0.81580 -0.00008 0.00257 -0.00900 -0.00642 0.80937 D152 0.86323 0.00010 0.00220 -0.00683 -0.00463 0.85859 D153 2.90585 0.00012 0.00283 -0.00464 -0.00181 2.90404 D154 -0.67582 -0.00006 -0.00322 0.03374 0.03052 -0.64530 D155 1.56490 0.00033 -0.00208 0.03546 0.03339 1.59829 D156 -2.69300 0.00001 -0.00138 0.03432 0.03295 -2.66005 D157 -1.24213 -0.00027 -0.00029 0.00303 0.00269 -1.23945 D158 2.92578 -0.00003 -0.00137 0.00522 0.00382 2.92960 D159 0.84074 -0.00021 -0.00080 0.00540 0.00458 0.84532 D160 2.92524 0.00019 -0.00122 0.00208 0.00083 2.92607 D161 0.80997 0.00043 -0.00231 0.00427 0.00196 0.81193 D162 -1.27507 0.00025 -0.00173 0.00445 0.00272 -1.27235 D163 0.81154 -0.00007 -0.00094 0.00118 0.00023 0.81177 D164 -1.30372 0.00017 -0.00202 0.00337 0.00136 -1.30236 D165 2.89442 -0.00001 -0.00144 0.00355 0.00212 2.89654 D166 -2.67527 0.00019 -0.00206 0.00469 0.00261 -2.67266 D167 -0.58571 0.00002 -0.00128 0.00611 0.00485 -0.58086 D168 1.52939 0.00029 -0.00120 0.00707 0.00587 1.53526 D169 1.12679 0.00003 -0.00095 -0.00355 -0.00451 1.12228 D170 -3.04024 -0.00007 -0.00051 -0.00189 -0.00240 -3.04263 D171 -1.00340 0.00004 -0.00044 -0.00158 -0.00202 -1.00542 D172 3.09392 -0.00037 0.00015 -0.00952 -0.00937 3.08455 D173 0.96736 -0.00005 0.00031 -0.00687 -0.00657 0.96079 D174 -1.12348 0.00029 0.00017 -0.00574 -0.00557 -1.12905 D175 0.21017 0.00002 0.00197 -0.00768 -0.00568 0.20449 D176 -1.89077 -0.00012 0.00196 -0.01144 -0.00946 -1.90022 D177 2.25761 0.00018 0.00157 -0.00801 -0.00641 2.25120 D178 -2.04346 -0.00016 0.00086 -0.00831 -0.00744 -2.05090 D179 2.13879 -0.00030 0.00085 -0.01207 -0.01122 2.12757 D180 0.00398 -0.00000 0.00046 -0.00864 -0.00817 -0.00420 D181 2.19437 0.00001 0.00086 -0.00606 -0.00519 2.18918 D182 0.09343 -0.00013 0.00085 -0.00982 -0.00897 0.08447 D183 -2.04138 0.00016 0.00046 -0.00639 -0.00592 -2.04730 D184 0.85696 0.00013 -0.00433 0.01611 0.01174 0.86871 D185 3.05507 0.00003 -0.00502 0.01521 0.01016 3.06524 D186 -1.22972 -0.00001 -0.00463 0.01361 0.00894 -1.22077 D187 3.13941 0.00010 -0.00381 0.02048 0.01670 -3.12708 D188 -0.94566 0.00001 -0.00450 0.01959 0.01512 -0.93054 D189 1.05273 -0.00003 -0.00411 0.01798 0.01389 1.06663 D190 -1.11593 0.00017 -0.00487 0.01672 0.01186 -1.10407 D191 1.08218 0.00007 -0.00555 0.01583 0.01028 1.09246 D192 3.08057 0.00003 -0.00517 0.01422 0.00906 3.08963 D193 0.69573 -0.00004 -0.00094 -0.00864 -0.00956 0.68617 D194 2.86614 0.00002 -0.00164 -0.00713 -0.00875 2.85739 D195 -1.37567 -0.00001 -0.00112 -0.00726 -0.00837 -1.38404 D196 2.76385 -0.00003 -0.00008 -0.01112 -0.01120 2.75265 D197 -1.34893 0.00003 -0.00078 -0.00961 -0.01039 -1.35932 D198 0.69245 -0.00000 -0.00026 -0.00974 -0.01001 0.68244 D199 -1.37184 -0.00011 -0.00112 -0.01081 -0.01193 -1.38377 D200 0.79857 -0.00005 -0.00182 -0.00930 -0.01112 0.78745 D201 2.83995 -0.00009 -0.00130 -0.00943 -0.01074 2.82921 D202 -2.94563 0.00006 -0.00160 0.01552 0.01392 -2.93170 D203 1.26303 -0.00005 -0.00163 0.01633 0.01470 1.27772 D204 -0.88052 0.00013 -0.00100 0.01558 0.01457 -0.86595 D205 -1.24725 0.00009 0.00183 0.01503 0.01689 -1.23036 D206 2.88572 0.00013 0.00231 0.01074 0.01302 2.89874 D207 0.88012 -0.00014 0.00230 0.01072 0.01303 0.89315 D208 3.06748 -0.00021 0.00120 0.00414 0.00533 3.07281 D209 1.02241 -0.00027 0.00022 0.00179 0.00201 1.02442 D210 0.94774 0.00010 0.00077 0.00628 0.00705 0.95479 D211 -1.09733 0.00003 -0.00021 0.00394 0.00373 -1.09360 D212 -1.11104 0.00016 0.00162 0.00696 0.00858 -1.10246 D213 3.12707 0.00010 0.00064 0.00462 0.00526 3.13233 Item Value Threshold Converged? Maximum Force 0.002438 0.002500 YES RMS Force 0.000305 0.001667 YES Maximum Displacement 0.249058 0.010000 NO RMS Displacement 0.058725 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210713 1.015084 0.235644 2 6 0 -0.151908 0.301925 0.179965 3 8 0 2.148144 0.319100 -0.601606 4 6 0 1.157321 2.469260 -0.265172 5 6 0 -1.253339 1.118750 0.879845 6 8 0 -0.047332 -1.015537 0.730541 7 6 0 3.009062 -0.562666 0.040452 8 6 0 0.047925 3.232403 0.462307 9 7 0 2.432894 3.180372 -0.158890 10 8 0 -2.531731 0.498332 0.936069 11 6 0 -1.331814 2.559628 0.330749 12 8 0 3.943618 0.246186 0.784508 13 6 0 3.746660 -1.419546 -1.021641 14 6 0 -2.959502 -0.564372 0.110812 15 7 0 -2.418917 3.286512 0.998021 16 6 0 5.250392 -0.256414 1.029924 17 6 0 5.022280 -0.679059 -1.458174 18 8 0 2.919835 -1.708515 -2.117859 19 8 0 -3.826753 -1.297146 0.958455 20 6 0 -3.698461 -0.050212 -1.135072 21 6 0 5.998892 -0.645086 -0.281265 22 6 0 5.266243 -1.386630 2.063816 23 7 0 5.533423 -1.280586 -2.692108 24 6 0 -5.173265 -1.599498 0.602342 25 6 0 -4.988336 0.607159 -0.667801 26 8 0 -2.876793 0.845720 -1.854634 27 8 0 7.029520 0.276669 -0.629218 28 8 0 4.686940 -0.899232 3.260751 29 6 0 -5.932425 -0.484491 -0.184109 30 6 0 -5.295282 -2.957576 -0.116508 31 8 0 -5.531319 1.330239 -1.777164 32 8 0 -6.946930 0.162578 0.587868 33 7 0 -4.610742 -4.021263 0.608005 34 1 0 1.571225 1.011151 1.274642 35 1 0 -0.410323 0.158514 -0.873628 36 1 0 0.904923 2.424391 -1.334241 37 1 0 -0.955978 1.205171 1.942528 38 1 0 -0.201936 -0.949854 1.686897 39 1 0 2.448805 -1.195518 0.738544 40 1 0 0.304132 3.322684 1.531904 41 1 0 0.008648 4.255212 0.068097 42 1 0 3.152825 2.587024 -0.572172 43 1 0 2.688145 3.244357 0.828602 44 1 0 -1.604471 2.487480 -0.726920 45 1 0 4.043814 -2.361607 -0.520567 46 1 0 -2.120365 -1.206357 -0.170245 47 1 0 -2.418823 4.250485 0.665133 48 1 0 -2.233897 3.337809 2.001097 49 1 0 5.775623 0.595534 1.476790 50 1 0 4.750665 0.354789 -1.695985 51 1 0 3.527896 -1.692248 -2.885935 52 1 0 -3.940770 -0.914471 -1.777246 53 1 0 6.430177 -1.656586 -0.165542 54 1 0 4.723254 -2.266118 1.682311 55 1 0 6.316978 -1.693738 2.214798 56 1 0 6.227642 -0.665913 -3.110984 57 1 0 6.008543 -2.161328 -2.491433 58 1 0 -5.676214 -1.683622 1.575548 59 1 0 -4.754414 1.292625 0.155579 60 1 0 -3.495782 1.433253 -2.324166 61 1 0 7.710647 0.251153 0.060576 62 1 0 4.650683 -1.630261 3.895613 63 1 0 -6.382085 -0.930519 -1.084780 64 1 0 -6.379444 -3.133521 -0.276276 65 1 0 -4.847136 -2.888376 -1.116295 66 1 0 -6.236903 1.895662 -1.426948 67 1 0 -7.672686 -0.466527 0.720026 68 1 0 -4.764889 -4.913441 0.142983 69 1 0 -4.993636 -4.111645 1.548129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2328378 0.0554377 0.0518328 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3966.9230498154 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.87922589 A.U. after 11 cycles Convg = 0.4665D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001953520 RMS 0.000256957 Step number 16 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 2.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.00231 0.00239 0.00252 0.00330 Eigenvalues --- 0.00389 0.00484 0.00493 0.00607 0.00651 Eigenvalues --- 0.00701 0.00728 0.00789 0.00832 0.00861 Eigenvalues --- 0.01135 0.01197 0.01262 0.01301 0.01310 Eigenvalues --- 0.01348 0.01382 0.01384 0.01450 0.01858 Eigenvalues --- 0.02024 0.02737 0.02768 0.02936 0.03221 Eigenvalues --- 0.03311 0.03385 0.03715 0.03883 0.04108 Eigenvalues --- 0.04143 0.04238 0.04273 0.04320 0.04407 Eigenvalues --- 0.04434 0.04512 0.04553 0.04641 0.04712 Eigenvalues --- 0.04734 0.04792 0.04828 0.04839 0.04891 Eigenvalues --- 0.04902 0.05033 0.05110 0.05162 0.05194 Eigenvalues --- 0.05242 0.05344 0.05470 0.05537 0.05559 Eigenvalues --- 0.05594 0.05752 0.05794 0.05930 0.05985 Eigenvalues --- 0.06222 0.06311 0.06398 0.06570 0.06702 Eigenvalues --- 0.06731 0.06850 0.06927 0.07066 0.07189 Eigenvalues --- 0.07242 0.07361 0.07660 0.07969 0.08384 Eigenvalues --- 0.09073 0.09306 0.09863 0.10259 0.10456 Eigenvalues --- 0.10668 0.11077 0.11770 0.12502 0.12887 Eigenvalues --- 0.13061 0.13628 0.13705 0.14792 0.15716 Eigenvalues --- 0.15861 0.15969 0.15977 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16015 0.16030 0.16061 0.16114 0.16210 Eigenvalues --- 0.16235 0.17382 0.17593 0.17854 0.18160 Eigenvalues --- 0.18244 0.18700 0.18865 0.19217 0.19750 Eigenvalues --- 0.20077 0.20574 0.20744 0.21170 0.21444 Eigenvalues --- 0.21945 0.22628 0.24257 0.25251 0.25610 Eigenvalues --- 0.25701 0.26005 0.26245 0.26360 0.26788 Eigenvalues --- 0.26944 0.27103 0.27203 0.27269 0.27511 Eigenvalues --- 0.27941 0.28272 0.28889 0.31426 0.32778 Eigenvalues --- 0.34044 0.34074 0.34175 0.34185 0.34279 Eigenvalues --- 0.34291 0.34313 0.34343 0.34375 0.34386 Eigenvalues --- 0.34419 0.34424 0.34431 0.34466 0.34527 Eigenvalues --- 0.34627 0.34632 0.34726 0.34803 0.35240 Eigenvalues --- 0.35255 0.35451 0.35740 0.36007 0.36148 Eigenvalues --- 0.36740 0.37115 0.37366 0.38004 0.38775 Eigenvalues --- 0.39276 0.39993 0.40735 0.41052 0.41096 Eigenvalues --- 0.41476 0.41972 0.42192 0.42689 0.43888 Eigenvalues --- 0.43925 0.43954 0.44016 0.44059 0.44117 Eigenvalues --- 0.44145 0.44190 0.46913 0.49751 0.51220 Eigenvalues --- 0.51404 0.51481 0.51515 0.51657 0.51762 Eigenvalues --- 0.522611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.238 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14616 -0.17428 -0.04772 -0.04697 0.12280 Cosine: 0.685 > 0.500 Length: 1.532 GDIIS step was calculated using 5 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02588506 RMS(Int)= 0.00013894 Iteration 2 RMS(Cart)= 0.00040175 RMS(Int)= 0.00002471 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002471 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90823 -0.00016 -0.00026 -0.00057 -0.00083 2.90740 R2 2.71500 -0.00103 -0.00084 -0.00079 -0.00163 2.71338 R3 2.90815 0.00030 -0.00036 0.00002 -0.00035 2.90780 R4 2.07827 0.00025 0.00017 0.00029 0.00046 2.07873 R5 2.90931 -0.00010 -0.00076 0.00048 -0.00029 2.90902 R6 2.70553 0.00070 0.00089 0.00021 0.00110 2.70663 R7 2.06785 0.00042 -0.00050 0.00018 -0.00033 2.06752 R8 2.62592 -0.00037 -0.00022 0.00015 -0.00008 2.62585 R9 2.89219 -0.00003 0.00046 -0.00013 0.00034 2.89253 R10 2.76705 0.00020 0.00004 0.00009 0.00013 2.76718 R11 2.07752 -0.00004 -0.00004 -0.00006 -0.00010 2.07741 R12 2.68738 0.00043 0.00055 -0.00013 0.00042 2.68780 R13 2.91765 0.00041 -0.00012 0.00154 0.00142 2.91908 R14 2.09170 0.00051 0.00055 0.00043 0.00098 2.09269 R15 1.83492 0.00007 0.00012 0.00000 0.00012 1.83504 R16 2.72622 -0.00032 -0.00067 -0.00190 -0.00256 2.72366 R17 2.93141 -0.00034 0.00089 0.00086 0.00173 2.93314 R18 2.07158 -0.00037 -0.00033 -0.00025 -0.00058 2.07099 R19 2.91141 -0.00042 -0.00029 -0.00064 -0.00094 2.91048 R20 2.08541 -0.00008 0.00004 0.00004 0.00009 2.08550 R21 2.07275 -0.00015 -0.00006 -0.00016 -0.00023 2.07252 R22 1.92823 -0.00011 -0.00002 -0.00010 -0.00012 1.92811 R23 1.93121 -0.00011 -0.00012 -0.00017 -0.00029 1.93092 R24 2.66805 0.00134 0.00020 0.00308 0.00328 2.67133 R25 2.77436 0.00066 0.00036 0.00038 0.00074 2.77510 R26 2.06855 -0.00008 0.00034 -0.00050 -0.00016 2.06839 R27 2.68613 -0.00006 -0.00046 -0.00068 -0.00113 2.68501 R28 2.90680 -0.00020 0.00018 0.00061 0.00078 2.90758 R29 2.65157 -0.00024 -0.00080 -0.00105 -0.00185 2.64973 R30 2.09313 0.00026 0.00069 0.00092 0.00161 2.09473 R31 2.67754 0.00028 0.00033 -0.00135 -0.00099 2.67655 R32 2.90468 0.00027 -0.00003 -0.00044 -0.00048 2.90420 R33 2.06602 -0.00061 0.00048 0.00022 0.00069 2.06672 R34 1.92720 0.00002 0.00011 -0.00002 0.00009 1.92729 R35 1.92995 -0.00001 0.00002 -0.00007 -0.00005 1.92990 R36 2.94612 0.00031 0.00054 0.00086 0.00141 2.94753 R37 2.89478 0.00035 -0.00052 -0.00002 -0.00054 2.89424 R38 2.07127 -0.00002 -0.00008 0.00004 -0.00005 2.07123 R39 2.89075 0.00025 -0.00073 -0.00005 -0.00079 2.88996 R40 2.76811 0.00008 -0.00076 -0.00029 -0.00105 2.76706 R41 2.06937 0.00000 0.00024 0.00017 0.00042 2.06979 R42 1.85149 -0.00035 0.00011 -0.00008 0.00003 1.85152 R43 2.69333 -0.00010 0.00014 0.00069 0.00086 2.69419 R44 2.87478 0.00027 0.00038 -0.00069 -0.00034 2.87444 R45 2.66954 0.00083 -0.00007 -0.00005 -0.00012 2.66942 R46 2.08560 -0.00010 -0.00030 0.00018 -0.00012 2.08548 R47 2.69437 0.00029 -0.00006 -0.00017 -0.00023 2.69413 R48 2.08943 0.00009 -0.00013 0.00019 0.00006 2.08950 R49 2.67635 0.00034 -0.00031 -0.00048 -0.00078 2.67557 R50 2.08203 0.00009 0.00028 0.00051 0.00079 2.08282 R51 2.08826 -0.00014 0.00015 0.00023 0.00038 2.08864 R52 1.92272 -0.00001 -0.00009 -0.00017 -0.00027 1.92245 R53 1.92874 0.00007 0.00006 -0.00009 -0.00004 1.92870 R54 2.95068 0.00023 -0.00034 0.00080 0.00047 2.95115 R55 2.91288 -0.00051 0.00034 -0.00106 -0.00072 2.91217 R56 2.07626 -0.00003 -0.00027 0.00014 -0.00013 2.07613 R57 2.87646 0.00001 0.00060 -0.00016 0.00042 2.87688 R58 2.70459 -0.00037 -0.00058 0.00007 -0.00050 2.70409 R59 2.07228 0.00006 0.00021 0.00000 0.00021 2.07249 R60 1.84072 -0.00005 0.00009 0.00013 0.00023 1.84094 R61 1.83255 -0.00001 0.00002 -0.00017 -0.00015 1.83240 R62 1.83096 0.00003 0.00004 -0.00008 -0.00005 1.83091 R63 2.70163 0.00007 -0.00046 -0.00072 -0.00118 2.70044 R64 2.08071 0.00005 0.00015 0.00031 0.00047 2.08118 R65 2.75469 0.00038 0.00002 -0.00020 -0.00017 2.75452 R66 2.09742 -0.00005 -0.00021 0.00023 0.00002 2.09744 R67 2.07457 0.00003 -0.00027 0.00011 -0.00016 2.07441 R68 1.83235 -0.00010 0.00003 -0.00017 -0.00015 1.83221 R69 1.83212 0.00007 0.00009 0.00002 0.00011 1.83223 R70 1.92343 0.00004 -0.00008 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2.51995 0.00009 0.00433 0.01821 0.02253 2.54248 D107 0.39177 -0.00001 0.00385 0.01561 0.01946 0.41123 D108 -1.70301 0.00035 0.00523 0.01879 0.02402 -1.67899 D109 2.18147 -0.00055 0.00410 -0.02501 -0.02090 2.16057 D110 0.09258 -0.00022 0.00576 -0.03130 -0.02554 0.06704 D111 -2.04432 -0.00068 0.00406 -0.02962 -0.02559 -2.06991 D112 -1.15324 -0.00024 -0.00322 0.02321 0.02001 -1.13324 D113 0.98452 0.00001 -0.00431 0.02664 0.02234 1.00686 D114 3.06798 -0.00023 -0.00470 0.02591 0.02121 3.08919 D115 0.84451 0.00008 -0.00375 0.02380 0.02005 0.86456 D116 2.98227 0.00033 -0.00484 0.02723 0.02238 3.00465 D117 -1.21745 0.00009 -0.00523 0.02650 0.02126 -1.19620 D118 2.95848 0.00012 -0.00290 0.02143 0.01854 2.97701 D119 -1.18695 0.00037 -0.00399 0.02487 0.02087 -1.16608 D120 0.89651 0.00013 -0.00438 0.02413 0.01974 0.91625 D121 -0.22189 -0.00015 0.00067 0.00386 0.00454 -0.21736 D122 1.86145 -0.00004 0.00283 0.00687 0.00971 1.87116 D123 -2.28947 -0.00004 0.00217 0.00697 0.00915 -2.28032 D124 2.02173 -0.00010 -0.00134 0.00045 -0.00089 2.02083 D125 -2.17812 0.00002 0.00082 0.00347 0.00428 -2.17384 D126 -0.04585 0.00001 0.00016 0.00356 0.00372 -0.04213 D127 -2.20723 0.00002 0.00038 0.00405 0.00442 -2.20281 D128 -0.12389 0.00013 0.00253 0.00706 0.00959 -0.11430 D129 2.00838 0.00013 0.00188 0.00716 0.00903 2.01741 D130 -1.00092 -0.00006 0.00554 -0.00154 0.00402 -0.99690 D131 1.13310 0.00001 0.00486 -0.00063 0.00424 1.13735 D132 -3.11194 -0.00009 0.00470 -0.00301 0.00170 -3.11024 D133 3.04012 0.00004 0.00754 0.00154 0.00907 3.04920 D134 -1.10904 0.00011 0.00686 0.00245 0.00930 -1.09974 D135 0.92911 0.00002 0.00670 0.00007 0.00676 0.93587 D136 0.97766 0.00001 0.00711 0.00015 0.00726 0.98492 D137 3.11169 0.00009 0.00643 0.00106 0.00749 3.11918 D138 -1.13335 -0.00001 0.00628 -0.00133 0.00495 -1.12841 D139 -0.78531 0.00001 -0.00147 -0.00257 -0.00404 -0.78935 D140 -2.93405 -0.00010 -0.00243 -0.00471 -0.00714 -2.94119 D141 1.29392 -0.00001 -0.00240 -0.00477 -0.00717 1.28675 D142 -2.94060 0.00006 0.00048 -0.00192 -0.00145 -2.94204 D143 1.19384 -0.00005 -0.00048 -0.00407 -0.00454 1.18930 D144 -0.86137 0.00004 -0.00045 -0.00413 -0.00457 -0.86594 D145 1.25543 -0.00004 -0.00101 -0.00313 -0.00415 1.25129 D146 -0.89331 -0.00015 -0.00197 -0.00527 -0.00725 -0.90056 D147 -2.94852 -0.00006 -0.00194 -0.00534 -0.00728 -2.95580 D148 2.89680 0.00003 0.00475 0.00006 0.00481 2.90161 D149 -1.34094 -0.00003 0.00488 0.00008 0.00497 -1.33598 D150 -1.23607 0.00002 0.00234 -0.00012 0.00222 -1.23385 D151 0.80937 -0.00005 0.00248 -0.00009 0.00238 0.81175 D152 0.85859 0.00015 0.00454 0.00215 0.00669 0.86529 D153 2.90404 0.00008 0.00467 0.00218 0.00685 2.91089 D154 -0.64530 0.00012 -0.00494 0.01990 0.01494 -0.63037 D155 1.59829 0.00025 -0.00259 0.01827 0.01568 1.61397 D156 -2.66005 -0.00010 -0.00390 0.01703 0.01314 -2.64691 D157 -1.23945 -0.00012 0.00037 -0.00402 -0.00370 -1.24314 D158 2.92960 0.00009 0.00003 -0.00313 -0.00312 2.92649 D159 0.84532 -0.00006 -0.00014 -0.00419 -0.00435 0.84096 D160 2.92607 -0.00003 0.00139 -0.00834 -0.00697 2.91910 D161 0.81193 0.00019 0.00106 -0.00745 -0.00639 0.80554 D162 -1.27235 0.00003 0.00089 -0.00851 -0.00763 -1.27998 D163 0.81177 -0.00003 0.00187 -0.00773 -0.00588 0.80589 D164 -1.30236 0.00018 0.00154 -0.00684 -0.00530 -1.30766 D165 2.89654 0.00003 0.00136 -0.00790 -0.00653 2.89000 D166 -2.67266 0.00013 0.00533 0.00163 0.00695 -2.66571 D167 -0.58086 0.00003 0.00437 0.00315 0.00754 -0.57332 D168 1.53526 0.00015 0.00477 0.00289 0.00765 1.54292 D169 1.12228 0.00010 -0.00012 -0.00037 -0.00049 1.12179 D170 -3.04263 -0.00001 0.00081 0.00084 0.00165 -3.04098 D171 -1.00542 -0.00003 0.00039 -0.00026 0.00013 -1.00529 D172 3.08455 -0.00021 -0.00073 -0.00484 -0.00557 3.07897 D173 0.96079 -0.00003 0.00047 -0.00370 -0.00323 0.95756 D174 -1.12905 0.00017 0.00128 -0.00294 -0.00166 -1.13071 D175 0.20449 -0.00005 0.00124 0.00175 0.00301 0.20751 D176 -1.90022 -0.00005 0.00123 -0.00017 0.00108 -1.89915 D177 2.25120 0.00008 0.00233 0.00050 0.00286 2.25405 D178 -2.05090 -0.00008 -0.00090 0.00391 0.00302 -2.04788 D179 2.12757 -0.00008 -0.00091 0.00200 0.00108 2.12865 D180 -0.00420 0.00005 0.00020 0.00267 0.00286 -0.00134 D181 2.18918 0.00005 -0.00003 0.00473 0.00473 2.19392 D182 0.08447 0.00005 -0.00003 0.00281 0.00279 0.08726 D183 -2.04730 0.00018 0.00107 0.00348 0.00458 -2.04272 D184 0.86871 0.00001 -0.00006 0.00044 0.00035 0.86906 D185 3.06524 0.00001 -0.00141 0.00127 -0.00017 3.06507 D186 -1.22077 -0.00002 -0.00109 0.00034 -0.00078 -1.22156 D187 -3.12708 -0.00006 0.00081 0.00100 0.00183 -3.12524 D188 -0.93054 -0.00006 -0.00055 0.00183 0.00131 -0.92923 D189 1.06663 -0.00009 -0.00022 0.00090 0.00070 1.06733 D190 -1.10407 0.00016 0.00065 0.00100 0.00165 -1.10242 D191 1.09246 0.00016 -0.00071 0.00183 0.00113 1.09359 D192 3.08963 0.00013 -0.00038 0.00090 0.00052 3.09015 D193 0.68617 0.00003 0.00069 -0.00862 -0.00791 0.67826 D194 2.85739 0.00015 0.00034 -0.00686 -0.00650 2.85089 D195 -1.38404 0.00001 0.00030 -0.00725 -0.00693 -1.39097 D196 2.75265 0.00001 0.00157 -0.00973 -0.00816 2.74449 D197 -1.35932 0.00012 0.00122 -0.00797 -0.00675 -1.36607 D198 0.68244 -0.00001 0.00118 -0.00836 -0.00719 0.67525 D199 -1.38377 -0.00002 0.00036 -0.00791 -0.00755 -1.39131 D200 0.78745 0.00010 0.00001 -0.00614 -0.00614 0.78132 D201 2.82921 -0.00004 -0.00003 -0.00653 -0.00657 2.82264 D202 -2.93170 0.00008 -0.00274 0.00762 0.00487 -2.92683 D203 1.27772 -0.00005 -0.00366 0.00946 0.00581 1.28353 D204 -0.86595 0.00009 -0.00210 0.00788 0.00578 -0.86017 D205 -1.23036 -0.00002 -0.00180 0.00719 0.00542 -1.22495 D206 2.89874 0.00001 -0.00120 0.00488 0.00364 2.90238 D207 0.89315 -0.00007 -0.00249 0.00589 0.00341 0.89656 D208 3.07281 -0.00012 -0.00192 0.00360 0.00169 3.07450 D209 1.02442 -0.00010 -0.00263 0.00242 -0.00021 1.02421 D210 0.95479 0.00009 -0.00057 0.00398 0.00342 0.95821 D211 -1.09360 0.00012 -0.00128 0.00280 0.00152 -1.09208 D212 -1.10246 -0.00002 0.00011 0.00356 0.00367 -1.09880 D213 3.13233 0.00000 -0.00060 0.00237 0.00177 3.13410 Item Value Threshold Converged? Maximum Force 0.001954 0.002500 YES RMS Force 0.000257 0.001667 YES Maximum Displacement 0.134655 0.010000 NO RMS Displacement 0.025860 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206503 1.040648 0.245679 2 6 0 -0.146521 0.309588 0.201476 3 8 0 2.151036 0.353780 -0.589637 4 6 0 1.134086 2.488122 -0.271324 5 6 0 -1.258252 1.122274 0.889445 6 8 0 -0.027972 -0.996560 0.777123 7 6 0 3.008148 -0.536074 0.046240 8 6 0 0.016965 3.247009 0.449132 9 7 0 2.401708 3.214785 -0.174567 10 8 0 -2.527366 0.483399 0.954116 11 6 0 -1.353998 2.556481 0.323754 12 8 0 3.956736 0.266119 0.777000 13 6 0 3.729400 -1.402988 -1.020265 14 6 0 -2.941679 -0.578131 0.117587 15 7 0 -2.450551 3.277840 0.982366 16 6 0 5.253292 -0.258297 1.027461 17 6 0 5.019361 -0.687815 -1.458321 18 8 0 2.898502 -1.673280 -2.116917 19 8 0 -3.812943 -1.318768 0.953322 20 6 0 -3.673762 -0.069471 -1.134285 21 6 0 5.995443 -0.670117 -0.281156 22 6 0 5.244123 -1.386889 2.062782 23 7 0 5.520875 -1.305091 -2.687760 24 6 0 -5.162982 -1.606108 0.596309 25 6 0 -4.959244 0.600411 -0.673299 26 8 0 -2.845850 0.812466 -1.863785 27 8 0 7.051323 0.222385 -0.629156 28 8 0 4.664329 -0.892347 3.256053 29 6 0 -5.912678 -0.482336 -0.187234 30 6 0 -5.297483 -2.961249 -0.125039 31 8 0 -5.494259 1.322194 -1.787024 32 8 0 -6.919455 0.172978 0.586746 33 7 0 -4.624379 -4.033461 0.597438 34 1 0 1.572223 1.052787 1.283051 35 1 0 -0.403421 0.145772 -0.849328 36 1 0 0.881354 2.429806 -1.339608 37 1 0 -0.963528 1.227843 1.951675 38 1 0 -0.194462 -0.914964 1.730320 39 1 0 2.448095 -1.161683 0.750512 40 1 0 0.271911 3.350663 1.517863 41 1 0 -0.035288 4.264904 0.044191 42 1 0 3.125388 2.627475 -0.589763 43 1 0 2.661175 3.288302 0.810999 44 1 0 -1.622810 2.470996 -0.733817 45 1 0 4.011540 -2.352131 -0.522005 46 1 0 -2.094346 -1.213854 -0.154393 47 1 0 -2.459626 4.240185 0.644786 48 1 0 -2.269484 3.335704 1.985780 49 1 0 5.793895 0.586914 1.468689 50 1 0 4.765048 0.349348 -1.701777 51 1 0 3.510140 -1.686394 -2.882226 52 1 0 -3.921242 -0.938268 -1.768200 53 1 0 6.399659 -1.692242 -0.160842 54 1 0 4.689691 -2.256910 1.674874 55 1 0 6.288132 -1.713122 2.221567 56 1 0 6.230121 -0.708131 -3.106737 57 1 0 5.974897 -2.195362 -2.480499 58 1 0 -5.666685 -1.689613 1.569101 59 1 0 -4.722106 1.287324 0.148100 60 1 0 -3.460577 1.403839 -2.334341 61 1 0 7.728969 0.180237 0.063136 62 1 0 4.608771 -1.624823 3.887807 63 1 0 -6.369046 -0.924131 -1.086918 64 1 0 -6.383597 -3.124793 -0.284803 65 1 0 -4.849104 -2.895640 -1.124873 66 1 0 -6.192973 1.898097 -1.440342 67 1 0 -7.648979 -0.450945 0.723082 68 1 0 -4.785765 -4.922575 0.129272 69 1 0 -5.008527 -4.122392 1.536952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2321641 0.0556462 0.0519897 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3968.9888311485 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.87937458 A.U. after 11 cycles Convg = 0.3463D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001252005 RMS 0.000235810 Step number 17 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 1.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00117 0.00216 0.00237 0.00250 0.00330 Eigenvalues --- 0.00387 0.00471 0.00489 0.00583 0.00694 Eigenvalues --- 0.00710 0.00754 0.00790 0.00845 0.00920 Eigenvalues --- 0.01083 0.01194 0.01258 0.01301 0.01307 Eigenvalues --- 0.01341 0.01378 0.01386 0.01454 0.01848 Eigenvalues --- 0.02019 0.02630 0.02765 0.02946 0.03199 Eigenvalues --- 0.03304 0.03413 0.03723 0.03875 0.04125 Eigenvalues --- 0.04135 0.04253 0.04275 0.04322 0.04403 Eigenvalues --- 0.04428 0.04506 0.04571 0.04634 0.04708 Eigenvalues --- 0.04735 0.04791 0.04833 0.04836 0.04896 Eigenvalues --- 0.04908 0.05010 0.05124 0.05158 0.05172 Eigenvalues --- 0.05240 0.05352 0.05472 0.05558 0.05574 Eigenvalues --- 0.05604 0.05751 0.05768 0.05955 0.05984 Eigenvalues --- 0.06177 0.06397 0.06466 0.06569 0.06698 Eigenvalues --- 0.06723 0.06869 0.06921 0.07068 0.07192 Eigenvalues --- 0.07227 0.07430 0.07577 0.07985 0.08356 Eigenvalues --- 0.09052 0.09312 0.09874 0.10139 0.10494 Eigenvalues --- 0.10679 0.11093 0.11714 0.12564 0.12904 Eigenvalues --- 0.13058 0.13624 0.13707 0.14778 0.15753 Eigenvalues --- 0.15894 0.15964 0.15992 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16006 Eigenvalues --- 0.16011 0.16034 0.16100 0.16153 0.16209 Eigenvalues --- 0.16378 0.17381 0.17596 0.17837 0.18170 Eigenvalues --- 0.18219 0.18740 0.18919 0.19283 0.19671 Eigenvalues --- 0.20104 0.20324 0.21027 0.21449 0.21766 Eigenvalues --- 0.22010 0.22643 0.23997 0.25031 0.25663 Eigenvalues --- 0.25742 0.26012 0.26196 0.26381 0.26838 Eigenvalues --- 0.26946 0.27115 0.27204 0.27290 0.27516 Eigenvalues --- 0.28062 0.28272 0.28363 0.30925 0.32756 Eigenvalues --- 0.33798 0.34154 0.34175 0.34186 0.34270 Eigenvalues --- 0.34292 0.34323 0.34331 0.34373 0.34394 Eigenvalues --- 0.34420 0.34424 0.34433 0.34468 0.34511 Eigenvalues --- 0.34576 0.34627 0.34725 0.34794 0.35250 Eigenvalues --- 0.35363 0.35491 0.35726 0.35987 0.36093 Eigenvalues --- 0.36609 0.37223 0.37518 0.38012 0.38792 Eigenvalues --- 0.39315 0.40118 0.40892 0.41058 0.41153 Eigenvalues --- 0.41508 0.41921 0.42195 0.42749 0.43890 Eigenvalues --- 0.43922 0.43948 0.44016 0.44062 0.44102 Eigenvalues --- 0.44183 0.44192 0.48564 0.51099 0.51243 Eigenvalues --- 0.51414 0.51484 0.51630 0.51648 0.51847 Eigenvalues --- 0.527261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.322 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.41949 0.04733 -0.58293 -0.05955 0.16432 DIIS coeff's: 0.01425 -0.00089 -0.01550 0.01190 0.00159 Cosine: 0.852 > 0.500 Length: 0.884 GDIIS step was calculated using 10 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.05878473 RMS(Int)= 0.00064885 Iteration 2 RMS(Cart)= 0.00177247 RMS(Int)= 0.00007225 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00007225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007225 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90740 0.00012 -0.00076 -0.00012 -0.00088 2.90653 R2 2.71338 -0.00066 -0.00154 0.00050 -0.00105 2.71233 R3 2.90780 0.00037 -0.00070 0.00124 0.00055 2.90834 R4 2.07873 0.00020 0.00027 0.00019 0.00046 2.07919 R5 2.90902 0.00016 -0.00052 -0.00024 -0.00077 2.90825 R6 2.70663 0.00058 0.00109 0.00038 0.00147 2.70810 R7 2.06752 0.00044 -0.00029 0.00044 0.00015 2.06767 R8 2.62585 -0.00033 -0.00023 0.00013 -0.00010 2.62574 R9 2.89253 -0.00021 0.00042 0.00060 0.00103 2.89357 R10 2.76718 0.00026 0.00009 0.00074 0.00083 2.76802 R11 2.07741 -0.00009 -0.00003 -0.00032 -0.00036 2.07706 R12 2.68780 0.00075 0.00078 0.00061 0.00139 2.68919 R13 2.91908 -0.00000 0.00062 -0.00042 0.00019 2.91927 R14 2.09269 0.00015 0.00118 -0.00030 0.00088 2.09357 R15 1.83504 -0.00007 0.00014 -0.00028 -0.00015 1.83489 R16 2.72366 0.00023 -0.00144 -0.00065 -0.00211 2.72155 R17 2.93314 -0.00064 0.00021 -0.00038 -0.00018 2.93296 R18 2.07099 -0.00033 -0.00072 -0.00029 -0.00101 2.06998 R19 2.91048 -0.00011 -0.00114 0.00061 -0.00053 2.90995 R20 2.08550 -0.00010 0.00015 -0.00014 0.00001 2.08551 R21 2.07252 -0.00010 -0.00016 -0.00023 -0.00040 2.07212 R22 1.92811 -0.00004 -0.00013 -0.00006 -0.00018 1.92792 R23 1.93092 -0.00003 -0.00028 -0.00012 -0.00041 1.93051 R24 2.67133 0.00125 0.00339 0.00414 0.00754 2.67886 R25 2.77510 0.00046 0.00093 0.00043 0.00136 2.77646 R26 2.06839 -0.00012 0.00003 -0.00040 -0.00038 2.06801 R27 2.68501 0.00022 -0.00115 -0.00053 -0.00167 2.68334 R28 2.90758 -0.00017 0.00076 0.00033 0.00109 2.90867 R29 2.64973 0.00045 -0.00169 -0.00038 -0.00207 2.64766 R30 2.09473 -0.00007 0.00157 0.00039 0.00196 2.09669 R31 2.67655 0.00024 -0.00044 -0.00311 -0.00368 2.67286 R32 2.90420 0.00003 -0.00083 -0.00235 -0.00324 2.90096 R33 2.06672 -0.00088 0.00059 -0.00095 -0.00036 2.06636 R34 1.92729 -0.00006 0.00024 -0.00027 -0.00003 1.92726 R35 1.92990 0.00000 -0.00004 -0.00002 -0.00007 1.92983 R36 2.94753 0.00016 0.00094 0.00041 0.00137 2.94889 R37 2.89424 0.00046 -0.00043 0.00029 -0.00015 2.89409 R38 2.07123 -0.00007 -0.00006 -0.00004 -0.00010 2.07112 R39 2.88996 0.00047 -0.00108 0.00121 0.00014 2.89010 R40 2.76706 0.00055 -0.00151 0.00122 -0.00028 2.76677 R41 2.06979 -0.00012 0.00042 -0.00013 0.00030 2.07009 R42 1.85152 -0.00036 0.00028 -0.00068 -0.00040 1.85112 R43 2.69419 -0.00008 0.00056 0.00085 0.00134 2.69552 R44 2.87444 0.00043 0.00023 0.00061 0.00089 2.87533 R45 2.66942 0.00091 -0.00014 0.00110 0.00096 2.67038 R46 2.08548 -0.00013 -0.00014 -0.00034 -0.00048 2.08500 R47 2.69413 0.00021 -0.00013 -0.00008 -0.00021 2.69393 R48 2.08950 0.00015 -0.00008 0.00052 0.00043 2.08993 R49 2.67557 0.00052 -0.00071 0.00059 -0.00012 2.67545 R50 2.08282 -0.00014 0.00059 0.00005 0.00064 2.08346 R51 2.08864 -0.00023 0.00043 -0.00025 0.00019 2.08882 R52 1.92245 0.00008 -0.00027 -0.00001 -0.00028 1.92216 R53 1.92870 0.00013 0.00007 0.00001 0.00008 1.92878 R54 2.95115 0.00029 0.00006 0.00084 0.00096 2.95210 R55 2.91217 -0.00029 -0.00025 -0.00083 -0.00107 2.91109 R56 2.07613 0.00006 -0.00030 0.00048 0.00019 2.07632 R57 2.87688 0.00002 0.00079 -0.00062 0.00031 2.87719 R58 2.70409 -0.00014 -0.00080 0.00069 -0.00010 2.70399 R59 2.07249 -0.00006 0.00018 -0.00026 -0.00008 2.07241 R60 1.84094 -0.00008 0.00022 -0.00000 0.00021 1.84116 R61 1.83240 0.00005 -0.00010 -0.00010 -0.00020 1.83219 R62 1.83091 0.00004 -0.00006 -0.00007 -0.00014 1.83077 R63 2.70044 0.00035 -0.00115 0.00029 -0.00086 2.69958 R64 2.08118 -0.00006 0.00045 0.00001 0.00046 2.08164 R65 2.75452 0.00035 -0.00003 0.00041 0.00038 2.75490 R66 2.09744 -0.00000 -0.00013 0.00039 0.00026 2.09770 R67 2.07441 0.00005 -0.00016 0.00004 -0.00012 2.07429 R68 1.83221 -0.00005 -0.00024 -0.00010 -0.00034 1.83187 R69 1.83223 0.00001 0.00013 -0.00011 0.00003 1.83226 R70 1.92321 0.00008 -0.00023 0.00004 -0.00019 1.92302 R71 1.92545 0.00014 -0.00039 0.00011 -0.00028 1.92517 A1 1.91185 -0.00032 0.00291 0.00109 0.00398 1.91584 A2 1.97789 -0.00027 0.00010 -0.00067 -0.00054 1.97735 A3 1.90151 0.00045 0.00226 0.00130 0.00354 1.90505 A4 1.86031 0.00033 -0.00546 -0.00057 -0.00602 1.85429 A5 1.91261 -0.00013 -0.00006 -0.00050 -0.00061 1.91200 A6 1.89877 -0.00006 0.00012 -0.00071 -0.00061 1.89816 A7 1.95133 -0.00017 -0.00146 -0.00147 -0.00296 1.94838 A8 1.92728 0.00007 0.00181 0.00209 0.00388 1.93116 A9 1.88098 -0.00012 0.00050 -0.00091 -0.00041 1.88057 A10 1.94077 0.00014 -0.00357 0.00026 -0.00327 1.93750 A11 1.91633 0.00022 0.00022 0.00124 0.00146 1.91780 A12 1.84305 -0.00014 0.00288 -0.00121 0.00166 1.84471 A13 2.03296 -0.00032 0.00338 -0.00095 0.00243 2.03539 A14 1.92046 0.00017 0.00079 0.00230 0.00309 1.92356 A15 1.98654 -0.00001 -0.00101 -0.00057 -0.00158 1.98496 A16 1.86233 -0.00005 0.00194 -0.00137 0.00057 1.86290 A17 1.93334 -0.00015 -0.00031 0.00019 -0.00012 1.93322 A18 1.89221 0.00002 -0.00060 -0.00004 -0.00065 1.89156 A19 1.86455 0.00002 -0.00078 -0.00065 -0.00143 1.86312 A20 2.01262 0.00091 0.00075 -0.00091 -0.00006 2.01255 A21 1.95116 0.00011 -0.00043 -0.00074 -0.00121 1.94995 A22 1.86169 -0.00027 0.00115 -0.00054 0.00064 1.86233 A23 1.95885 -0.00111 0.00125 0.00766 0.00890 1.96775 A24 1.80974 0.00001 0.00060 -0.00642 -0.00581 1.80394 A25 1.85382 0.00035 -0.00380 0.00000 -0.00381 1.85001 A26 1.87937 0.00043 -0.00098 0.00067 -0.00031 1.87905 A27 1.85621 0.00025 -0.00067 -0.00100 -0.00166 1.85455 A28 1.90696 -0.00082 -0.00117 -0.00097 -0.00215 1.90481 A29 1.92242 0.00026 0.00056 -0.00002 0.00054 1.92297 A30 1.93201 0.00041 -0.00153 0.00049 -0.00103 1.93098 A31 1.90523 -0.00034 0.00271 -0.00166 0.00104 1.90627 A32 1.93927 0.00023 0.00008 0.00297 0.00305 1.94232 A33 1.97040 -0.00006 -0.00158 -0.00178 -0.00338 1.96702 A34 1.91110 -0.00009 0.00043 0.00038 0.00082 1.91192 A35 1.89772 0.00019 0.00120 -0.00020 0.00100 1.89872 A36 1.90348 0.00013 -0.00006 0.00141 0.00136 1.90484 A37 1.92160 -0.00018 -0.00096 -0.00006 -0.00103 1.92057 A38 1.85604 0.00002 0.00115 0.00037 0.00152 1.85756 A39 1.87702 0.00008 -0.00173 0.00046 -0.00126 1.87576 A40 1.89574 0.00002 0.00116 -0.00009 0.00107 1.89681 A41 1.82741 -0.00009 0.00215 -0.00063 0.00153 1.82894 A42 2.17964 0.00000 -0.00463 -0.00162 -0.00625 2.17339 A43 1.90847 0.00002 -0.00047 -0.00328 -0.00376 1.90470 A44 1.91571 0.00014 0.00034 0.00026 0.00061 1.91632 A45 1.87188 -0.00002 0.00110 0.00256 0.00364 1.87552 A46 1.99098 -0.00009 -0.00007 0.00224 0.00220 1.99319 A47 1.90952 0.00003 -0.00188 -0.00146 -0.00334 1.90618 A48 1.86326 -0.00008 0.00107 -0.00017 0.00089 1.86416 A49 2.07662 -0.00012 -0.00046 -0.00140 -0.00184 2.07478 A50 1.90244 -0.00037 0.00147 0.00085 0.00236 1.90480 A51 1.94949 -0.00024 -0.00072 0.00082 0.00009 1.94958 A52 1.86257 0.00045 -0.00027 0.00226 0.00199 1.86456 A53 1.94307 0.00067 -0.00049 -0.00023 -0.00075 1.94233 A54 1.88870 -0.00025 -0.00330 -0.00148 -0.00479 1.88392 A55 1.91487 -0.00027 0.00323 -0.00219 0.00103 1.91591 A56 1.79650 0.00074 0.00175 -0.00042 0.00147 1.79797 A57 1.95316 -0.00080 0.00397 0.00292 0.00703 1.96019 A58 1.93542 -0.00011 -0.00384 -0.00318 -0.00712 1.92830 A59 1.93981 -0.00007 -0.00232 0.00087 -0.00201 1.93780 A60 1.89586 -0.00024 -0.00093 -0.00311 -0.00381 1.89205 A61 1.93787 0.00049 0.00118 0.00248 0.00378 1.94165 A62 1.89832 -0.00002 0.00327 -0.00157 0.00169 1.90001 A63 1.91356 0.00005 -0.00165 0.00115 -0.00050 1.91306 A64 1.84765 -0.00002 0.00018 0.00006 0.00023 1.84788 A65 1.96464 -0.00043 -0.00130 -0.00120 -0.00248 1.96216 A66 1.96673 0.00055 -0.00108 0.00118 0.00007 1.96680 A67 1.80948 -0.00011 0.00084 -0.00088 -0.00005 1.80943 A68 1.95566 -0.00003 -0.00176 -0.00113 -0.00291 1.95275 A69 1.88248 0.00017 -0.00047 0.00122 0.00074 1.88322 A70 1.87452 -0.00016 0.00438 0.00100 0.00540 1.87992 A71 1.89793 0.00021 -0.00080 0.00130 0.00052 1.89846 A72 1.90736 -0.00027 -0.00056 -0.00106 -0.00166 1.90570 A73 1.88469 0.00001 -0.00161 -0.00024 -0.00185 1.88284 A74 2.01814 0.00003 -0.00330 0.00061 -0.00270 2.01544 A75 1.88423 -0.00012 0.00468 -0.00021 0.00446 1.88870 A76 1.86720 0.00013 0.00175 -0.00047 0.00129 1.86849 A77 1.81684 -0.00017 0.00068 -0.00039 0.00029 1.81713 A78 2.14138 0.00026 0.00256 0.00454 0.00613 2.14752 A79 1.87703 -0.00010 -0.00153 -0.00131 -0.00310 1.87393 A80 1.92636 -0.00017 0.00090 0.00221 0.00325 1.92962 A81 1.89037 0.00004 0.00008 -0.00237 -0.00227 1.88811 A82 1.95721 0.00028 0.00102 0.00008 0.00125 1.95846 A83 1.90844 -0.00000 0.00077 0.00195 0.00272 1.91116 A84 1.90318 -0.00006 -0.00126 -0.00064 -0.00195 1.90123 A85 1.92321 -0.00002 -0.00051 -0.00012 -0.00059 1.92262 A86 1.97349 0.00013 0.00018 0.00081 0.00096 1.97445 A87 1.90363 0.00006 -0.00085 0.00084 -0.00002 1.90361 A88 1.86717 -0.00021 0.00409 -0.00171 0.00236 1.86953 A89 1.88219 0.00006 -0.00249 -0.00028 -0.00278 1.87941 A90 1.91188 -0.00003 -0.00050 0.00038 -0.00010 1.91178 A91 1.89103 0.00000 0.00204 0.00013 0.00216 1.89319 A92 1.92492 -0.00005 -0.00338 -0.00093 -0.00431 1.92062 A93 1.88490 0.00014 0.00310 -0.00021 0.00288 1.88778 A94 1.94587 0.00005 0.00005 0.00092 0.00098 1.94685 A95 1.94855 -0.00008 -0.00074 0.00044 -0.00032 1.94823 A96 1.86787 -0.00005 -0.00107 -0.00041 -0.00147 1.86640 A97 1.91475 0.00003 0.00078 -0.00023 0.00055 1.91530 A98 1.92791 -0.00025 -0.00181 -0.00040 -0.00222 1.92570 A99 1.86017 0.00002 0.00112 -0.00077 0.00035 1.86053 A100 2.02105 -0.00011 0.00146 0.00601 0.00716 2.02821 A101 1.95745 0.00000 -0.00073 -0.00399 -0.00460 1.95285 A102 1.80055 0.00002 0.00014 0.00058 0.00075 1.80130 A103 1.93481 0.00011 0.00091 -0.00225 -0.00123 1.93358 A104 1.85340 0.00020 -0.00021 0.00142 0.00128 1.85468 A105 1.88348 -0.00023 -0.00190 -0.00171 -0.00367 1.87981 A106 1.88895 0.00011 0.00038 0.00124 0.00145 1.89041 A107 1.87784 0.00000 -0.00026 -0.00000 -0.00020 1.87763 A108 1.89662 -0.00001 0.00041 -0.00072 -0.00027 1.89634 A109 1.95313 -0.00012 -0.00116 0.00027 -0.00079 1.95234 A110 1.91958 -0.00005 -0.00014 0.00001 -0.00013 1.91944 A111 1.92607 0.00007 0.00081 -0.00080 -0.00002 1.92605 A112 1.83238 -0.00008 0.00029 -0.00119 -0.00089 1.83149 A113 1.89241 -0.00006 -0.00066 -0.00054 -0.00120 1.89121 A114 1.88489 -0.00020 -0.00027 -0.00064 -0.00091 1.88398 A115 1.95124 0.00001 0.00094 0.00407 0.00478 1.95602 A116 1.97845 0.00017 -0.00017 -0.00002 -0.00012 1.97832 A117 1.89667 -0.00007 -0.00157 -0.00184 -0.00338 1.89329 A118 1.86294 -0.00018 0.00138 -0.00136 0.00009 1.86304 A119 1.85876 0.00014 0.00088 -0.00130 -0.00035 1.85841 A120 1.91184 -0.00007 -0.00137 0.00036 -0.00105 1.91079 A121 1.95469 -0.00011 0.00066 0.00008 0.00075 1.95544 A122 1.85705 -0.00007 -0.00265 0.00023 -0.00242 1.85463 A123 1.91573 0.00004 0.00226 -0.00103 0.00123 1.91696 A124 1.99856 0.00006 0.00006 0.00024 0.00030 1.99886 A125 1.88262 0.00005 0.00020 -0.00027 -0.00008 1.88254 A126 1.85188 0.00003 -0.00045 0.00072 0.00028 1.85217 A127 1.86581 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-0.00620 -0.00788 -0.01409 -1.40507 D196 2.74449 -0.00001 -0.00782 -0.00770 -0.01554 2.72895 D197 -1.36607 0.00009 -0.00649 -0.00605 -0.01255 -1.37862 D198 0.67525 -0.00001 -0.00697 -0.00693 -0.01389 0.66137 D199 -1.39131 -0.00003 -0.00768 -0.00853 -0.01620 -1.40752 D200 0.78132 0.00007 -0.00636 -0.00688 -0.01322 0.76810 D201 2.82264 -0.00004 -0.00683 -0.00775 -0.01455 2.80808 D202 -2.92683 0.00007 0.00542 0.01732 0.02269 -2.90414 D203 1.28353 0.00000 0.00580 0.01564 0.02149 1.30503 D204 -0.86017 0.00010 0.00622 0.01601 0.02223 -0.83794 D205 -1.22495 -0.00003 0.00455 0.00570 0.01016 -1.21478 D206 2.90238 -0.00003 0.00250 0.00152 0.00411 2.90649 D207 0.89656 -0.00005 0.00141 0.00358 0.00499 0.90155 D208 3.07450 -0.00010 -0.00021 0.00467 0.00446 3.07896 D209 1.02421 -0.00001 -0.00214 0.00579 0.00365 1.02786 D210 0.95821 0.00003 0.00275 0.00412 0.00687 0.96508 D211 -1.09208 0.00011 0.00082 0.00524 0.00606 -1.08602 D212 -1.09880 -0.00008 0.00313 0.00326 0.00639 -1.09240 D213 3.13410 -0.00000 0.00120 0.00438 0.00558 3.13968 Item Value Threshold Converged? Maximum Force 0.001252 0.002500 YES RMS Force 0.000236 0.001667 YES Maximum Displacement 0.335870 0.010000 NO RMS Displacement 0.059553 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210057 1.025153 0.265057 2 6 0 -0.133565 0.279762 0.196317 3 8 0 2.167426 0.379789 -0.587611 4 6 0 1.121488 2.484857 -0.214556 5 6 0 -1.254386 1.064385 0.901003 6 8 0 -0.008189 -1.039282 0.742284 7 6 0 3.019615 -0.537230 0.015313 8 6 0 -0.010102 3.213787 0.515352 9 7 0 2.380229 3.223558 -0.090260 10 8 0 -2.511328 0.400682 0.969487 11 6 0 -1.369404 2.506994 0.360555 12 8 0 3.949174 0.232421 0.801245 13 6 0 3.765644 -1.338318 -1.084950 14 6 0 -2.932754 -0.616106 0.076113 15 7 0 -2.486005 3.197821 1.019820 16 6 0 5.237335 -0.305564 1.061072 17 6 0 5.067784 -0.602900 -1.449272 18 8 0 2.961698 -1.539111 -2.214719 19 8 0 -3.803126 -1.397896 0.870994 20 6 0 -3.664954 -0.049318 -1.148320 21 6 0 6.013092 -0.651429 -0.248012 22 6 0 5.198215 -1.489904 2.031260 23 7 0 5.602153 -1.158514 -2.694008 24 6 0 -5.178077 -1.600693 0.550013 25 6 0 -4.920490 0.647119 -0.644589 26 8 0 -2.821733 0.825554 -1.869737 27 8 0 7.083258 0.250366 -0.519565 28 8 0 4.574456 -1.067408 3.229956 29 6 0 -5.900255 -0.417301 -0.170032 30 6 0 -5.401521 -2.921528 -0.210618 31 8 0 -5.452425 1.415908 -1.727846 32 8 0 -6.860678 0.245448 0.654061 33 7 0 -4.770047 -4.052007 0.459100 34 1 0 1.575642 1.015282 1.302757 35 1 0 -0.384072 0.140438 -0.859632 36 1 0 0.878089 2.451799 -1.285888 37 1 0 -0.956840 1.159355 1.963932 38 1 0 -0.201205 -0.984463 1.692310 39 1 0 2.452784 -1.202103 0.676012 40 1 0 0.235071 3.295616 1.588262 41 1 0 -0.074128 4.239391 0.132739 42 1 0 3.111166 2.658218 -0.522645 43 1 0 2.636319 3.269736 0.897625 44 1 0 -1.621739 2.440324 -0.702211 45 1 0 4.039032 -2.317263 -0.640016 46 1 0 -2.084887 -1.238797 -0.222307 47 1 0 -2.496477 4.171510 0.716605 48 1 0 -2.327196 3.220986 2.028354 49 1 0 5.765559 0.515762 1.558668 50 1 0 4.818142 0.445343 -1.646408 51 1 0 3.593678 -1.525783 -2.963036 52 1 0 -3.948208 -0.892657 -1.800922 53 1 0 6.407812 -1.681778 -0.172580 54 1 0 4.661736 -2.336740 1.572342 55 1 0 6.236680 -1.824576 2.208459 56 1 0 6.324310 -0.544124 -3.062302 57 1 0 6.047982 -2.059558 -2.517601 58 1 0 -5.654210 -1.697910 1.535446 59 1 0 -4.646615 1.303205 0.190418 60 1 0 -3.425187 1.457905 -2.300122 61 1 0 7.741465 0.164816 0.187175 62 1 0 4.492104 -1.838047 3.811260 63 1 0 -6.397536 -0.808544 -1.071732 64 1 0 -6.498834 -3.020472 -0.346026 65 1 0 -4.975421 -2.847007 -1.219459 66 1 0 -6.111378 2.017954 -1.349657 67 1 0 -7.607294 -0.357569 0.792031 68 1 0 -4.986723 -4.914052 -0.036355 69 1 0 -5.138543 -4.154581 1.403321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2339612 0.0555029 0.0519301 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3970.5753502826 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.87953921 A.U. after 11 cycles Convg = 0.4746D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001359536 RMS 0.000245487 Step number 18 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 2.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00054 0.00210 0.00237 0.00248 0.00327 Eigenvalues --- 0.00383 0.00453 0.00497 0.00593 0.00698 Eigenvalues --- 0.00718 0.00762 0.00790 0.00834 0.00889 Eigenvalues --- 0.01060 0.01229 0.01258 0.01301 0.01304 Eigenvalues --- 0.01337 0.01377 0.01404 0.01487 0.01861 Eigenvalues --- 0.02046 0.02627 0.02798 0.02976 0.03182 Eigenvalues --- 0.03289 0.03500 0.03740 0.03847 0.04130 Eigenvalues --- 0.04146 0.04257 0.04318 0.04340 0.04368 Eigenvalues --- 0.04440 0.04498 0.04581 0.04629 0.04701 Eigenvalues --- 0.04740 0.04797 0.04830 0.04841 0.04898 Eigenvalues --- 0.04914 0.05035 0.05122 0.05151 0.05209 Eigenvalues --- 0.05237 0.05353 0.05475 0.05561 0.05587 Eigenvalues --- 0.05625 0.05719 0.05766 0.05986 0.05993 Eigenvalues --- 0.06194 0.06395 0.06451 0.06662 0.06715 Eigenvalues --- 0.06739 0.06846 0.06921 0.07086 0.07194 Eigenvalues --- 0.07224 0.07528 0.07649 0.08073 0.08372 Eigenvalues --- 0.09067 0.09316 0.09878 0.10074 0.10528 Eigenvalues --- 0.10688 0.11103 0.11923 0.12610 0.12942 Eigenvalues --- 0.13136 0.13614 0.14013 0.14748 0.15754 Eigenvalues --- 0.15953 0.15963 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16007 Eigenvalues --- 0.16031 0.16049 0.16096 0.16143 0.16215 Eigenvalues --- 0.16729 0.17396 0.17592 0.17788 0.18183 Eigenvalues --- 0.18361 0.18710 0.18860 0.19370 0.19656 Eigenvalues --- 0.20114 0.20362 0.21182 0.21486 0.21930 Eigenvalues --- 0.22433 0.22711 0.24397 0.25459 0.25650 Eigenvalues --- 0.25926 0.26029 0.26295 0.26395 0.26862 Eigenvalues --- 0.27055 0.27122 0.27218 0.27320 0.27495 Eigenvalues --- 0.28001 0.28309 0.28677 0.31994 0.32546 Eigenvalues --- 0.33750 0.34172 0.34179 0.34202 0.34287 Eigenvalues --- 0.34302 0.34325 0.34351 0.34386 0.34401 Eigenvalues --- 0.34420 0.34424 0.34452 0.34475 0.34542 Eigenvalues --- 0.34572 0.34659 0.34742 0.35007 0.35269 Eigenvalues --- 0.35440 0.35628 0.35722 0.35975 0.36116 Eigenvalues --- 0.36531 0.37283 0.37982 0.38388 0.39084 Eigenvalues --- 0.39423 0.40086 0.40954 0.41059 0.41279 Eigenvalues --- 0.41546 0.41972 0.42264 0.43333 0.43892 Eigenvalues --- 0.43923 0.43949 0.44016 0.44076 0.44100 Eigenvalues --- 0.44189 0.44247 0.47805 0.51179 0.51363 Eigenvalues --- 0.51435 0.51477 0.51603 0.51713 0.51777 Eigenvalues --- 0.575721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.483 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.82776 -0.82776 Cosine: 0.600 > 0.500 Length: 1.914 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.13846540 RMS(Int)= 0.00360644 Iteration 2 RMS(Cart)= 0.00978571 RMS(Int)= 0.00041672 Iteration 3 RMS(Cart)= 0.00006827 RMS(Int)= 0.00041637 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041637 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90653 0.00016 -0.00072 -0.00131 -0.00205 2.90447 R2 2.71233 -0.00026 -0.00087 -0.00098 -0.00185 2.71048 R3 2.90834 0.00066 0.00045 0.00118 0.00166 2.91000 R4 2.07919 -0.00003 0.00038 0.00013 0.00051 2.07970 R5 2.90825 0.00024 -0.00064 -0.00159 -0.00226 2.90599 R6 2.70810 0.00014 0.00122 0.00061 0.00182 2.70992 R7 2.06767 0.00038 0.00012 0.00069 0.00081 2.06848 R8 2.62574 0.00010 -0.00009 0.00078 0.00069 2.62644 R9 2.89357 -0.00035 0.00086 0.00101 0.00190 2.89547 R10 2.76802 0.00007 0.00069 0.00046 0.00115 2.76917 R11 2.07706 -0.00003 -0.00030 -0.00011 -0.00041 2.07665 R12 2.68919 0.00048 0.00115 0.00024 0.00139 2.69058 R13 2.91927 -0.00005 0.00016 0.00033 0.00046 2.91973 R14 2.09357 -0.00027 0.00073 0.00017 0.00090 2.09447 R15 1.83489 -0.00011 -0.00012 -0.00020 -0.00032 1.83458 R16 2.72155 0.00063 -0.00174 -0.00191 -0.00372 2.71784 R17 2.93296 -0.00032 -0.00015 0.00101 0.00079 2.93375 R18 2.06998 -0.00006 -0.00084 -0.00085 -0.00168 2.06830 R19 2.90995 0.00016 -0.00044 0.00063 0.00021 2.91015 R20 2.08551 -0.00016 0.00001 -0.00027 -0.00026 2.08525 R21 2.07212 0.00001 -0.00033 -0.00022 -0.00055 2.07157 R22 1.92792 -0.00000 -0.00015 -0.00010 -0.00025 1.92767 R23 1.93051 0.00013 -0.00034 -0.00004 -0.00038 1.93013 R24 2.67886 0.00101 0.00624 0.00908 0.01532 2.69418 R25 2.77646 0.00015 0.00113 0.00133 0.00245 2.77892 R26 2.06801 -0.00018 -0.00031 -0.00047 -0.00078 2.06723 R27 2.68334 0.00056 -0.00138 -0.00121 -0.00258 2.68076 R28 2.90867 -0.00013 0.00090 0.00114 0.00206 2.91072 R29 2.64766 0.00116 -0.00171 -0.00055 -0.00226 2.64539 R30 2.09669 -0.00046 0.00162 0.00147 0.00309 2.09978 R31 2.67286 -0.00010 -0.00305 -0.00578 -0.00951 2.66335 R32 2.90096 0.00030 -0.00268 -0.00379 -0.00671 2.89425 R33 2.06636 -0.00069 -0.00030 -0.00024 -0.00054 2.06582 R34 1.92726 -0.00001 -0.00002 0.00020 0.00018 1.92744 R35 1.92983 -0.00002 -0.00006 -0.00019 -0.00025 1.92959 R36 2.94889 -0.00018 0.00113 -0.00048 0.00071 2.94961 R37 2.89409 0.00050 -0.00012 0.00022 0.00010 2.89420 R38 2.07112 -0.00007 -0.00008 -0.00010 -0.00018 2.07094 R39 2.89010 0.00056 0.00011 -0.00023 -0.00007 2.89003 R40 2.76677 0.00080 -0.00024 0.00042 0.00018 2.76695 R41 2.07009 -0.00022 0.00025 0.00013 0.00038 2.07046 R42 1.85112 -0.00020 -0.00033 -0.00037 -0.00071 1.85041 R43 2.69552 0.00015 0.00111 0.00217 0.00288 2.69841 R44 2.87533 0.00017 0.00073 -0.00058 0.00044 2.87577 R45 2.67038 0.00059 0.00080 0.00079 0.00159 2.67197 R46 2.08500 0.00001 -0.00040 0.00011 -0.00029 2.08471 R47 2.69393 0.00016 -0.00017 0.00014 -0.00003 2.69390 R48 2.08993 0.00005 0.00036 0.00030 0.00066 2.09059 R49 2.67545 0.00046 -0.00010 -0.00010 -0.00019 2.67525 R50 2.08346 -0.00026 0.00053 0.00078 0.00131 2.08476 R51 2.08882 -0.00030 0.00016 -0.00001 0.00014 2.08896 R52 1.92216 0.00021 -0.00024 -0.00003 -0.00027 1.92190 R53 1.92878 0.00010 0.00007 0.00011 0.00018 1.92897 R54 2.95210 0.00016 0.00079 0.00109 0.00216 2.95426 R55 2.91109 -0.00021 -0.00089 -0.00178 -0.00267 2.90842 R56 2.07632 0.00017 0.00015 0.00063 0.00078 2.07710 R57 2.87719 -0.00000 0.00025 0.00027 0.00120 2.87838 R58 2.70399 0.00019 -0.00009 0.00050 0.00042 2.70440 R59 2.07241 -0.00018 -0.00006 -0.00033 -0.00039 2.07202 R60 1.84116 0.00000 0.00018 0.00034 0.00052 1.84167 R61 1.83219 0.00017 -0.00017 0.00000 -0.00017 1.83203 R62 1.83077 0.00011 -0.00011 -0.00007 -0.00019 1.83059 R63 2.69958 0.00053 -0.00071 -0.00038 -0.00109 2.69849 R64 2.08164 -0.00016 0.00038 0.00045 0.00083 2.08246 R65 2.75490 0.00016 0.00031 0.00027 0.00058 2.75547 R66 2.09770 -0.00004 0.00022 0.00018 0.00039 2.09809 R67 2.07429 0.00010 -0.00010 0.00026 0.00016 2.07445 R68 1.83187 0.00004 -0.00028 -0.00043 -0.00071 1.83116 R69 1.83226 0.00000 0.00002 0.00005 0.00007 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-2.91694 D106 2.56313 -0.00013 0.01709 0.02466 0.04166 2.60478 D107 0.42931 0.00005 0.01496 0.02046 0.03552 0.46482 D108 -1.65514 -0.00005 0.01974 0.02617 0.04591 -1.60923 D109 2.09323 -0.00060 -0.05573 -0.09586 -0.15176 1.94147 D110 -0.00845 -0.00034 -0.06249 -0.10742 -0.16989 -0.17834 D111 -2.14627 -0.00044 -0.06321 -0.10493 -0.16788 -2.31415 D112 -1.09434 -0.00029 0.03219 0.05095 0.08300 -1.01134 D113 1.04729 -0.00025 0.03347 0.05340 0.08708 1.13437 D114 3.12777 -0.00026 0.03193 0.05137 0.08370 -3.07172 D115 0.90831 0.00013 0.03622 0.05912 0.09485 1.00316 D116 3.04994 0.00017 0.03749 0.06157 0.09894 -3.13431 D117 -1.15276 0.00015 0.03595 0.05955 0.09555 -1.05722 D118 3.01713 -0.00009 0.03321 0.05123 0.08371 3.10084 D119 -1.12443 -0.00005 0.03448 0.05368 0.08780 -1.03663 D120 0.95605 -0.00006 0.03294 0.05165 0.08441 1.04046 D121 -0.21424 -0.00010 0.00258 0.00652 0.00910 -0.20515 D122 1.87750 -0.00043 0.00525 0.00782 0.01306 1.89057 D123 -2.27347 -0.00034 0.00567 0.00876 0.01444 -2.25902 D124 2.01950 0.00038 -0.00110 0.00235 0.00126 2.02076 D125 -2.17193 0.00005 0.00158 0.00364 0.00522 -2.16671 D126 -0.03972 0.00014 0.00200 0.00459 0.00660 -0.03311 D127 -2.19875 0.00010 0.00336 0.00648 0.00984 -2.18891 D128 -0.10700 -0.00023 0.00604 0.00778 0.01381 -0.09319 D129 2.02521 -0.00014 0.00646 0.00872 0.01519 2.04040 D130 -0.99015 -0.00004 0.00559 -0.00074 0.00480 -0.98535 D131 1.14400 -0.00005 0.00551 -0.00040 0.00507 1.14907 D132 -3.10606 0.00004 0.00346 -0.00197 0.00144 -3.10461 D133 3.06176 0.00001 0.01039 0.00511 0.01555 3.07731 D134 -1.08727 0.00000 0.01032 0.00546 0.01582 -1.07145 D135 0.94586 0.00009 0.00827 0.00389 0.01219 0.95805 D136 0.99486 -0.00005 0.00822 0.00331 0.01154 1.00640 D137 3.12902 -0.00006 0.00815 0.00366 0.01181 3.14083 D138 -1.12104 0.00003 0.00610 0.00209 0.00818 -1.11286 D139 -0.79229 -0.00021 -0.00244 -0.00839 -0.01078 -0.80308 D140 -2.94647 -0.00022 -0.00437 -0.00981 -0.01414 -2.96062 D141 1.28179 -0.00011 -0.00411 -0.01018 -0.01426 1.26753 D142 -2.94126 0.00002 0.00065 -0.00413 -0.00347 -2.94473 D143 1.18774 0.00001 -0.00129 -0.00554 -0.00683 1.18091 D144 -0.86718 0.00012 -0.00103 -0.00591 -0.00695 -0.87413 D145 1.24887 -0.00003 -0.00200 -0.00666 -0.00865 1.24022 D146 -0.90531 -0.00004 -0.00393 -0.00808 -0.01201 -0.91732 D147 -2.96023 0.00007 -0.00367 -0.00845 -0.01213 -2.97236 D148 2.90372 0.00006 0.00175 0.00652 0.00827 2.91200 D149 -1.33442 -0.00006 0.00129 0.00474 0.00603 -1.32838 D150 -1.23433 0.00011 -0.00040 0.00357 0.00316 -1.23117 D151 0.81072 0.00000 -0.00085 0.00178 0.00092 0.81164 D152 0.86974 -0.00002 0.00368 0.00666 0.01034 0.88008 D153 2.91479 -0.00014 0.00323 0.00487 0.00810 2.92289 D154 -0.56778 0.00051 0.05180 0.09658 0.14859 -0.41919 D155 1.67693 0.00023 0.05211 0.08841 0.14064 1.81757 D156 -2.58992 0.00026 0.04717 0.08622 0.13357 -2.45635 D157 -1.24082 0.00013 0.00192 0.00453 0.00741 -1.23341 D158 2.92905 0.00012 0.00212 0.00557 0.00823 2.93727 D159 0.84381 0.00013 0.00235 0.00655 0.00936 0.85316 D160 2.91868 0.00004 -0.00035 0.00062 0.00076 2.91944 D161 0.80536 0.00003 -0.00015 0.00167 0.00158 0.80694 D162 -1.27988 0.00004 0.00008 0.00264 0.00271 -1.27717 D163 0.80525 0.00004 -0.00053 -0.00010 -0.00037 0.80487 D164 -1.30807 0.00004 -0.00034 0.00095 0.00045 -1.30762 D165 2.88987 0.00004 -0.00010 0.00192 0.00158 2.89145 D166 -2.64843 -0.00016 0.01431 0.01152 0.02622 -2.62220 D167 -0.55690 0.00006 0.01359 0.01172 0.02490 -0.53200 D168 1.56223 -0.00001 0.01599 0.01484 0.03083 1.59307 D169 1.12268 0.00001 0.00074 0.00230 0.00307 1.12576 D170 -3.03861 0.00006 0.00197 0.00181 0.00373 -3.03487 D171 -1.00496 -0.00001 0.00028 0.00154 0.00182 -1.00313 D172 3.06669 0.00019 -0.01017 -0.01160 -0.02177 3.04491 D173 0.94859 -0.00009 -0.00743 -0.01070 -0.01813 0.93046 D174 -1.13826 -0.00008 -0.00625 -0.00957 -0.01582 -1.15409 D175 0.19617 -0.00030 -0.00938 -0.02578 -0.03533 0.16084 D176 -1.91407 -0.00025 -0.01235 -0.03136 -0.04371 -1.95778 D177 2.24298 -0.00026 -0.00917 -0.02567 -0.03504 2.20794 D178 -2.05788 0.00009 -0.00827 -0.01456 -0.02294 -2.08082 D179 2.11507 0.00015 -0.01124 -0.02014 -0.03132 2.08375 D180 -0.01107 0.00014 -0.00806 -0.01445 -0.02265 -0.03372 D181 2.18819 0.00003 -0.00474 -0.01181 -0.01678 2.17141 D182 0.07795 0.00009 -0.00771 -0.01740 -0.02516 0.05279 D183 -2.04819 0.00008 -0.00452 -0.01170 -0.01649 -2.06468 D184 0.87616 0.00012 0.00588 0.02616 0.03268 0.90884 D185 3.07132 0.00002 0.00518 0.02489 0.03070 3.10202 D186 -1.21566 0.00007 0.00488 0.02483 0.03035 -1.18531 D187 -3.11329 0.00007 0.00990 0.02725 0.03654 -3.07674 D188 -0.91813 -0.00003 0.00919 0.02598 0.03457 -0.88356 D189 1.07808 0.00003 0.00890 0.02591 0.03421 1.11229 D190 -1.09172 0.00008 0.00886 0.02501 0.03383 -1.05789 D191 1.10344 -0.00002 0.00815 0.02374 0.03185 1.13529 D192 3.09965 0.00003 0.00786 0.02367 0.03150 3.13114 D193 0.66252 -0.00002 -0.01303 -0.01678 -0.03009 0.63243 D194 2.83813 0.00001 -0.01056 -0.01290 -0.02373 2.81440 D195 -1.40507 -0.00003 -0.01167 -0.01491 -0.02674 -1.43181 D196 2.72895 -0.00001 -0.01286 -0.01753 -0.03045 2.69850 D197 -1.37862 0.00003 -0.01039 -0.01365 -0.02409 -1.40271 D198 0.66137 -0.00002 -0.01150 -0.01567 -0.02710 0.63427 D199 -1.40752 0.00001 -0.01341 -0.01707 -0.03042 -1.43794 D200 0.76810 0.00004 -0.01094 -0.01319 -0.02407 0.74403 D201 2.80808 -0.00000 -0.01205 -0.01521 -0.02707 2.78101 D202 -2.90414 -0.00000 0.01878 0.02987 0.04846 -2.85568 D203 1.30503 0.00015 0.01779 0.03019 0.04812 1.35315 D204 -0.83794 0.00005 0.01840 0.02850 0.04695 -0.79100 D205 -1.21478 -0.00004 0.00841 0.01176 0.01963 -1.19516 D206 2.90649 -0.00009 0.00340 0.00232 0.00632 2.91281 D207 0.90155 -0.00004 0.00413 0.00433 0.00840 0.90995 D208 3.07896 0.00003 0.00370 0.00642 0.01011 3.08907 D209 1.02786 0.00015 0.00302 0.00696 0.00998 1.03784 D210 0.96508 -0.00006 0.00569 0.00791 0.01360 0.97868 D211 -1.08602 0.00007 0.00501 0.00845 0.01346 -1.07255 D212 -1.09240 -0.00018 0.00529 0.00595 0.01125 -1.08116 D213 3.13968 -0.00006 0.00462 0.00649 0.01111 -3.13239 Item Value Threshold Converged? Maximum Force 0.001360 0.002500 YES RMS Force 0.000245 0.001667 YES Maximum Displacement 0.627579 0.010000 NO RMS Displacement 0.141978 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218969 1.010943 -0.285083 2 6 0 0.101153 0.238837 -0.131970 3 8 0 -2.215462 0.473618 0.595584 4 6 0 -1.093708 2.499906 0.087219 5 6 0 1.240018 0.940258 -0.890768 6 8 0 -0.040853 -1.118610 -0.571985 7 6 0 -3.044747 -0.511682 0.072937 8 6 0 0.073048 3.146157 -0.666922 9 7 0 -2.328695 3.261547 -0.117858 10 8 0 2.462716 0.213382 -0.952797 11 6 0 1.404098 2.407298 -0.434636 12 8 0 -3.925298 0.152391 -0.850159 13 6 0 -3.856371 -1.157756 1.227940 14 6 0 2.911146 -0.677077 0.066328 15 7 0 2.562567 3.015216 -1.106105 16 6 0 -5.177149 -0.448081 -1.141232 17 6 0 -5.195681 -0.414517 1.390224 18 8 0 -3.134179 -1.168961 2.427099 19 8 0 3.751554 -1.569670 -0.628910 20 6 0 3.681745 0.027186 1.187001 21 6 0 -6.044857 -0.650341 0.140357 22 6 0 -5.038267 -1.748462 -1.938315 23 7 0 -5.816025 -0.821255 2.652622 24 6 0 5.167636 -1.616110 -0.451273 25 6 0 4.862238 0.734975 0.537911 26 8 0 2.843084 0.917875 1.895918 27 8 0 -7.159082 0.236029 0.211332 28 8 0 -4.315885 -1.477317 -3.125246 29 6 0 5.861242 -0.319623 0.079791 30 6 0 5.578952 -2.832703 0.396937 31 8 0 5.428330 1.614842 1.514355 32 8 0 6.706661 0.305095 -0.886709 33 7 0 5.020979 -4.076950 -0.119465 34 1 0 -1.569037 0.934383 -1.325639 35 1 0 0.336146 0.183822 0.935682 36 1 0 -0.874774 2.540293 1.163349 37 1 0 0.932631 0.989502 -1.954495 38 1 0 0.211200 -1.152799 -1.508886 39 1 0 -2.451914 -1.256374 -0.467347 40 1 0 -0.148871 3.163956 -1.747698 41 1 0 0.163801 4.191405 -0.349224 42 1 0 -3.079523 2.755527 0.351996 43 1 0 -2.571988 3.232823 -1.109426 44 1 0 1.625359 2.403533 0.636677 45 1 0 -4.088863 -2.198990 0.917374 46 1 0 2.064136 -1.247361 0.456718 47 1 0 2.582733 4.013092 -0.895991 48 1 0 2.447883 2.944488 -2.118269 49 1 0 -5.678764 0.291098 -1.776044 50 1 0 -4.977400 0.656432 1.466734 51 1 0 -3.822578 -1.099030 3.119947 52 1 0 4.047124 -0.745932 1.883989 53 1 0 -6.401929 -1.696904 0.173320 54 1 0 -4.534387 -2.511682 -1.321329 55 1 0 -6.051505 -2.132326 -2.157357 56 1 0 -6.580273 -0.189599 2.879062 57 1 0 -6.224927 -1.751870 2.559259 58 1 0 5.550746 -1.778032 -1.468696 59 1 0 4.496741 1.306434 -0.323534 60 1 0 3.437864 1.623567 2.209010 61 1 0 -7.758055 0.032060 -0.523171 62 1 0 -4.158188 -2.319848 -3.576537 63 1 0 6.457722 -0.589440 0.966245 64 1 0 6.687876 -2.811527 0.447135 65 1 0 5.223055 -2.704741 1.427483 66 1 0 5.993093 2.240143 1.035793 67 1 0 7.470899 -0.272264 -1.037604 68 1 0 5.353657 -4.862337 0.435384 69 1 0 5.336669 -4.236022 -1.074795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2371077 0.0553232 0.0517650 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3973.8622215587 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.87986098 A.U. after 15 cycles Convg = 0.2801D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001993396 RMS 0.000405830 Step number 19 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 6.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00044 0.00223 0.00240 0.00255 0.00321 Eigenvalues --- 0.00402 0.00468 0.00501 0.00593 0.00705 Eigenvalues --- 0.00723 0.00763 0.00790 0.00844 0.00963 Eigenvalues --- 0.01109 0.01225 0.01271 0.01301 0.01303 Eigenvalues --- 0.01336 0.01377 0.01446 0.01486 0.01894 Eigenvalues --- 0.02048 0.02630 0.02787 0.03000 0.03169 Eigenvalues --- 0.03288 0.03540 0.03733 0.03815 0.04139 Eigenvalues --- 0.04151 0.04273 0.04319 0.04347 0.04380 Eigenvalues --- 0.04448 0.04480 0.04590 0.04627 0.04702 Eigenvalues --- 0.04750 0.04809 0.04827 0.04845 0.04910 Eigenvalues --- 0.04943 0.05037 0.05120 0.05174 0.05205 Eigenvalues --- 0.05246 0.05351 0.05480 0.05578 0.05616 Eigenvalues --- 0.05649 0.05715 0.05757 0.05986 0.06085 Eigenvalues --- 0.06236 0.06380 0.06434 0.06669 0.06712 Eigenvalues --- 0.06732 0.06816 0.06971 0.07126 0.07173 Eigenvalues --- 0.07225 0.07482 0.07664 0.08030 0.08340 Eigenvalues --- 0.09022 0.09327 0.09943 0.10031 0.10511 Eigenvalues --- 0.10682 0.11119 0.11896 0.12570 0.12978 Eigenvalues --- 0.13180 0.13551 0.14010 0.14744 0.15743 Eigenvalues --- 0.15949 0.15979 0.15995 0.15996 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16026 0.16045 0.16091 0.16166 0.16230 Eigenvalues --- 0.16676 0.17389 0.17563 0.17756 0.18170 Eigenvalues --- 0.18278 0.18657 0.18831 0.19502 0.19669 Eigenvalues --- 0.20057 0.20409 0.21088 0.21528 0.21928 Eigenvalues --- 0.22509 0.22690 0.24475 0.25447 0.25741 Eigenvalues --- 0.25962 0.26165 0.26311 0.26427 0.26897 Eigenvalues --- 0.27035 0.27147 0.27288 0.27343 0.27625 Eigenvalues --- 0.28051 0.28303 0.28747 0.32059 0.32433 Eigenvalues --- 0.33873 0.34174 0.34182 0.34212 0.34287 Eigenvalues --- 0.34303 0.34325 0.34354 0.34386 0.34406 Eigenvalues --- 0.34422 0.34425 0.34452 0.34476 0.34566 Eigenvalues --- 0.34582 0.34662 0.34751 0.35042 0.35271 Eigenvalues --- 0.35441 0.35632 0.35787 0.35970 0.36287 Eigenvalues --- 0.36489 0.37304 0.37947 0.38684 0.39164 Eigenvalues --- 0.39628 0.40021 0.40942 0.41060 0.41284 Eigenvalues --- 0.41649 0.42049 0.42282 0.43817 0.43891 Eigenvalues --- 0.43932 0.43965 0.44016 0.44080 0.44122 Eigenvalues --- 0.44187 0.44432 0.46868 0.51111 0.51365 Eigenvalues --- 0.51429 0.51450 0.51514 0.51679 0.51745 Eigenvalues --- 0.549911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.313 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08881433 RMS(Int)= 0.00183994 Iteration 2 RMS(Cart)= 0.00515879 RMS(Int)= 0.00026021 Iteration 3 RMS(Cart)= 0.00001978 RMS(Int)= 0.00026014 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90447 0.00064 0.00000 -0.00152 -0.00153 2.90294 R2 2.71048 0.00039 0.00000 -0.00130 -0.00130 2.70918 R3 2.91000 0.00112 0.00000 0.00120 0.00119 2.91119 R4 2.07970 -0.00034 0.00000 -0.00024 -0.00024 2.07946 R5 2.90599 0.00082 0.00000 0.00036 0.00035 2.90634 R6 2.70992 -0.00063 0.00000 0.00102 0.00102 2.71095 R7 2.06848 0.00019 0.00000 0.00087 0.00087 2.06934 R8 2.62644 0.00051 0.00000 0.00017 0.00017 2.62660 R9 2.89547 -0.00039 0.00000 0.00036 0.00038 2.89585 R10 2.76917 -0.00015 0.00000 0.00089 0.00089 2.77006 R11 2.07665 0.00005 0.00000 -0.00014 -0.00014 2.07651 R12 2.69058 0.00047 0.00000 0.00228 0.00228 2.69286 R13 2.91973 -0.00037 0.00000 0.00124 0.00125 2.92098 R14 2.09447 -0.00104 0.00000 -0.00014 -0.00014 2.09432 R15 1.83458 -0.00010 0.00000 -0.00015 -0.00015 1.83443 R16 2.71784 0.00140 0.00000 0.00030 0.00029 2.71812 R17 2.93375 0.00027 0.00000 0.00019 0.00018 2.93393 R18 2.06830 0.00022 0.00000 -0.00096 -0.00096 2.06734 R19 2.91015 0.00031 0.00000 0.00056 0.00058 2.91073 R20 2.08525 -0.00028 0.00000 -0.00066 -0.00066 2.08460 R21 2.07157 0.00019 0.00000 -0.00024 -0.00024 2.07133 R22 1.92767 -0.00002 0.00000 -0.00033 -0.00033 1.92734 R23 1.93013 0.00029 0.00000 -0.00007 -0.00007 1.93006 R24 2.69418 0.00057 0.00000 0.01234 0.01234 2.70652 R25 2.77892 -0.00052 0.00000 0.00165 0.00165 2.78056 R26 2.06723 -0.00019 0.00000 -0.00017 -0.00017 2.06706 R27 2.68076 0.00104 0.00000 -0.00099 -0.00100 2.67976 R28 2.91072 -0.00036 0.00000 -0.00010 -0.00009 2.91063 R29 2.64539 0.00199 0.00000 -0.00066 -0.00066 2.64473 R30 2.09978 -0.00111 0.00000 0.00106 0.00106 2.10084 R31 2.66335 -0.00021 0.00000 -0.00781 -0.00817 2.65518 R32 2.89425 0.00108 0.00000 -0.00265 -0.00256 2.89169 R33 2.06582 -0.00041 0.00000 -0.00132 -0.00132 2.06450 R34 1.92744 -0.00003 0.00000 0.00025 0.00025 1.92769 R35 1.92959 -0.00002 0.00000 -0.00013 -0.00013 1.92945 R36 2.94961 -0.00012 0.00000 0.00047 0.00047 2.95007 R37 2.89420 0.00041 0.00000 0.00050 0.00050 2.89470 R38 2.07094 -0.00013 0.00000 -0.00020 -0.00020 2.07074 R39 2.89003 0.00064 0.00000 0.00082 0.00083 2.89087 R40 2.76695 0.00115 0.00000 0.00096 0.00096 2.76792 R41 2.07046 -0.00043 0.00000 -0.00023 -0.00023 2.07024 R42 1.85041 0.00008 0.00000 -0.00061 -0.00061 1.84980 R43 2.69841 0.00113 0.00000 0.00343 0.00305 2.70146 R44 2.87577 0.00008 0.00000 0.00087 0.00107 2.87684 R45 2.67197 0.00028 0.00000 0.00238 0.00238 2.67435 R46 2.08471 0.00003 0.00000 -0.00058 -0.00058 2.08413 R47 2.69390 0.00003 0.00000 0.00039 0.00039 2.69429 R48 2.09059 -0.00011 0.00000 0.00014 0.00014 2.09072 R49 2.67525 0.00044 0.00000 0.00097 0.00097 2.67623 R50 2.08476 -0.00074 0.00000 -0.00024 -0.00024 2.08453 R51 2.08896 -0.00036 0.00000 -0.00047 -0.00047 2.08849 R52 1.92190 0.00036 0.00000 0.00016 0.00016 1.92206 R53 1.92897 0.00007 0.00000 0.00027 0.00027 1.92924 R54 2.95426 0.00039 0.00000 0.00201 0.00202 2.95628 R55 2.90842 0.00033 0.00000 -0.00136 -0.00136 2.90707 R56 2.07710 0.00025 0.00000 0.00065 0.00065 2.07776 R57 2.87838 -0.00009 0.00000 0.00063 0.00103 2.87941 R58 2.70440 0.00075 0.00000 0.00066 0.00066 2.70506 R59 2.07202 -0.00052 0.00000 -0.00084 -0.00084 2.07118 R60 1.84167 0.00005 0.00000 0.00032 0.00032 1.84199 R61 1.83203 0.00022 0.00000 0.00004 0.00004 1.83207 R62 1.83059 0.00023 0.00000 0.00011 0.00011 1.83070 R63 2.69849 0.00069 0.00000 0.00029 0.00029 2.69878 R64 2.08246 -0.00051 0.00000 -0.00019 -0.00019 2.08228 R65 2.75547 -0.00008 0.00000 0.00109 0.00109 2.75657 R66 2.09809 -0.00009 0.00000 -0.00010 -0.00010 2.09799 R67 2.07445 0.00007 0.00000 0.00015 0.00015 2.07460 R68 1.83116 0.00021 0.00000 -0.00033 -0.00033 1.83084 R69 1.83233 0.00004 0.00000 0.00017 0.00017 1.83250 R70 1.92285 0.00021 0.00000 0.00014 0.00014 1.92299 R71 1.92494 0.00037 0.00000 0.00021 0.00021 1.92516 A1 1.92556 -0.00065 0.00000 0.00364 0.00365 1.92921 A2 1.97336 -0.00027 0.00000 -0.00553 -0.00559 1.96778 A3 1.90970 0.00001 0.00000 0.00369 0.00370 1.91340 A4 1.84449 0.00111 0.00000 -0.00076 -0.00072 1.84378 A5 1.91079 -0.00020 0.00000 -0.00095 -0.00097 1.90982 A6 1.89836 0.00002 0.00000 -0.00024 -0.00023 1.89812 A7 1.93671 -0.00030 0.00000 -0.00710 -0.00717 1.92955 A8 1.93896 -0.00035 0.00000 0.00305 0.00307 1.94203 A9 1.88264 0.00017 0.00000 0.00033 0.00035 1.88299 A10 1.93232 0.00082 0.00000 -0.00040 -0.00036 1.93196 A11 1.92327 0.00013 0.00000 0.00355 0.00356 1.92683 A12 1.84727 -0.00048 0.00000 0.00107 0.00106 1.84833 A13 2.03669 -0.00173 0.00000 -0.00104 -0.00104 2.03565 A14 1.92919 0.00025 0.00000 0.00097 0.00093 1.93012 A15 1.98250 0.00022 0.00000 -0.00013 -0.00011 1.98240 A16 1.86345 -0.00028 0.00000 0.00166 0.00166 1.86511 A17 1.93227 -0.00036 0.00000 -0.00203 -0.00202 1.93026 A18 1.89102 0.00006 0.00000 0.00057 0.00058 1.89159 A19 1.86069 0.00011 0.00000 -0.00092 -0.00093 1.85976 A20 2.00934 -0.00068 0.00000 -0.00329 -0.00326 2.00608 A21 1.94558 0.00023 0.00000 -0.00165 -0.00170 1.94388 A22 1.86340 -0.00024 0.00000 0.00143 0.00143 1.86482 A23 1.98932 0.00058 0.00000 0.00741 0.00744 1.99675 A24 1.79163 -0.00008 0.00000 -0.00384 -0.00385 1.78777 A25 1.84481 0.00018 0.00000 -0.00042 -0.00040 1.84442 A26 1.87942 0.00044 0.00000 0.00110 0.00110 1.88052 A27 1.85390 -0.00026 0.00000 -0.00161 -0.00160 1.85230 A28 1.90413 -0.00005 0.00000 -0.00300 -0.00299 1.90114 A29 1.92281 0.00017 0.00000 0.00167 0.00167 1.92448 A30 1.92792 0.00039 0.00000 -0.00189 -0.00196 1.92596 A31 1.90599 -0.00004 0.00000 -0.00021 -0.00019 1.90580 A32 1.94687 -0.00021 0.00000 0.00473 0.00474 1.95162 A33 1.96229 0.00000 0.00000 -0.00077 -0.00079 1.96150 A34 1.91318 -0.00001 0.00000 -0.00042 -0.00042 1.91276 A35 1.89923 -0.00020 0.00000 0.00024 0.00024 1.89947 A36 1.90636 0.00009 0.00000 0.00121 0.00121 1.90756 A37 1.92006 0.00019 0.00000 -0.00132 -0.00131 1.91874 A38 1.85993 -0.00008 0.00000 0.00117 0.00117 1.86110 A39 1.87343 0.00038 0.00000 -0.00140 -0.00140 1.87203 A40 1.89863 -0.00024 0.00000 0.00049 0.00049 1.89912 A41 1.83163 -0.00021 0.00000 0.00071 0.00071 1.83234 A42 2.16256 0.00184 0.00000 -0.00944 -0.00944 2.15312 A43 1.89572 0.00014 0.00000 -0.00010 -0.00011 1.89561 A44 1.91918 0.00029 0.00000 0.00225 0.00225 1.92144 A45 1.88318 -0.00030 0.00000 0.00184 0.00185 1.88503 A46 1.99730 -0.00039 0.00000 -0.00192 -0.00191 1.99539 A47 1.90095 0.00026 0.00000 -0.00179 -0.00180 1.89916 A48 1.86425 -0.00001 0.00000 -0.00010 -0.00011 1.86413 A49 2.06750 -0.00010 0.00000 -0.00417 -0.00426 2.06324 A50 1.90938 -0.00058 0.00000 0.00024 0.00021 1.90959 A51 1.95080 -0.00023 0.00000 -0.00038 -0.00036 1.95044 A52 1.86650 0.00023 0.00000 0.00327 0.00328 1.86978 A53 1.94141 0.00059 0.00000 0.00097 0.00098 1.94239 A54 1.87516 0.00024 0.00000 -0.00526 -0.00525 1.86990 A55 1.91757 -0.00024 0.00000 0.00104 0.00103 1.91859 A56 1.80338 0.00065 0.00000 0.01049 0.01103 1.81442 A57 1.97589 -0.00035 0.00000 0.00563 0.00603 1.98192 A58 1.91494 0.00007 0.00000 -0.00927 -0.00951 1.90544 A59 1.93066 0.00032 0.00000 -0.00171 -0.00346 1.92720 A60 1.88366 -0.00049 0.00000 -0.01022 -0.00958 1.87409 A61 1.94810 -0.00016 0.00000 0.00453 0.00490 1.95300 A62 1.90282 -0.00080 0.00000 0.00064 0.00064 1.90346 A63 1.91294 0.00046 0.00000 -0.00041 -0.00041 1.91253 A64 1.84854 0.00010 0.00000 0.00009 0.00009 1.84863 A65 1.95730 -0.00076 0.00000 -0.00499 -0.00501 1.95229 A66 1.96726 0.00072 0.00000 0.00292 0.00292 1.97019 A67 1.81035 0.00003 0.00000 0.00035 0.00036 1.81071 A68 1.94734 0.00055 0.00000 -0.00034 -0.00033 1.94701 A69 1.88448 0.00027 0.00000 0.00110 0.00111 1.88559 A70 1.88886 -0.00088 0.00000 0.00120 0.00120 1.89005 A71 1.89895 0.00039 0.00000 0.00145 0.00145 1.90039 A72 1.90201 -0.00060 0.00000 -0.00219 -0.00219 1.89982 A73 1.88156 0.00033 0.00000 0.00013 0.00013 1.88168 A74 2.01146 0.00043 0.00000 -0.00236 -0.00235 2.00911 A75 1.89485 -0.00061 0.00000 0.00145 0.00145 1.89630 A76 1.87101 0.00006 0.00000 0.00165 0.00165 1.87267 A77 1.81610 -0.00009 0.00000 0.00005 0.00005 1.81615 A78 2.15385 -0.00089 0.00000 0.00289 -0.00087 2.15298 A79 1.86719 0.00086 0.00000 -0.00096 -0.00167 1.86551 A80 1.93702 0.00019 0.00000 0.00482 0.00524 1.94226 A81 1.88251 -0.00063 0.00000 -0.00531 -0.00529 1.87722 A82 1.96165 -0.00061 0.00000 0.00139 0.00172 1.96337 A83 1.91612 -0.00024 0.00000 0.00311 0.00316 1.91929 A84 1.89773 0.00040 0.00000 -0.00324 -0.00336 1.89437 A85 1.92024 0.00051 0.00000 -0.00087 -0.00090 1.91934 A86 1.97667 -0.00003 0.00000 0.00081 0.00082 1.97749 A87 1.90337 -0.00007 0.00000 0.00122 0.00122 1.90460 A88 1.87279 -0.00064 0.00000 -0.00018 -0.00017 1.87262 A89 1.87627 0.00013 0.00000 -0.00061 -0.00060 1.87567 A90 1.91181 0.00011 0.00000 -0.00047 -0.00048 1.91133 A91 1.89653 -0.00048 0.00000 0.00067 0.00067 1.89719 A92 1.91532 0.00082 0.00000 -0.00152 -0.00152 1.91380 A93 1.89109 -0.00050 0.00000 0.00190 0.00190 1.89299 A94 1.94802 -0.00020 0.00000 0.00020 0.00020 1.94821 A95 1.94775 0.00036 0.00000 -0.00070 -0.00071 1.94705 A96 1.86422 0.00004 0.00000 -0.00054 -0.00054 1.86368 A97 1.91538 0.00001 0.00000 -0.00004 -0.00004 1.91534 A98 1.92209 0.00031 0.00000 -0.00315 -0.00315 1.91894 A99 1.86040 -0.00025 0.00000 -0.00051 -0.00052 1.85989 A100 2.04348 0.00066 0.00000 0.01326 0.01187 2.05535 A101 1.93831 -0.00083 0.00000 -0.01403 -0.01363 1.92469 A102 1.80832 0.00036 0.00000 0.00829 0.00865 1.81697 A103 1.92811 -0.00021 0.00000 -0.00491 -0.00423 1.92388 A104 1.85664 -0.00029 0.00000 0.00013 0.00024 1.85689 A105 1.87605 0.00038 0.00000 -0.00217 -0.00243 1.87362 A106 1.89129 -0.00064 0.00000 0.00368 0.00336 1.89466 A107 1.87735 0.00025 0.00000 -0.00018 0.00003 1.87738 A108 1.89539 0.00019 0.00000 -0.00031 -0.00034 1.89506 A109 1.95137 0.00044 0.00000 -0.00096 -0.00070 1.95067 A110 1.92110 0.00012 0.00000 0.00083 0.00074 1.92184 A111 1.92568 -0.00036 0.00000 -0.00294 -0.00299 1.92269 A112 1.82887 -0.00013 0.00000 -0.00216 -0.00216 1.82671 A113 1.89059 0.00006 0.00000 -0.00103 -0.00103 1.88956 A114 1.88292 0.00020 0.00000 -0.00064 -0.00064 1.88228 A115 1.96640 0.00050 0.00000 0.01153 0.01055 1.97695 A116 1.97748 -0.00027 0.00000 -0.00319 -0.00279 1.97469 A117 1.88636 -0.00009 0.00000 -0.00489 -0.00477 1.88159 A118 1.86394 -0.00019 0.00000 -0.00049 -0.00032 1.86362 A119 1.85729 -0.00017 0.00000 -0.00037 0.00008 1.85737 A120 1.90827 0.00021 0.00000 -0.00266 -0.00285 1.90542 A121 1.95743 -0.00020 0.00000 0.00058 0.00058 1.95801 A122 1.85123 0.00071 0.00000 -0.00011 -0.00011 1.85112 A123 1.91622 -0.00048 0.00000 -0.00177 -0.00177 1.91444 A124 1.99818 -0.00043 0.00000 -0.00176 -0.00176 1.99642 A125 1.88376 0.00036 0.00000 0.00128 0.00128 1.88504 A126 1.85370 0.00002 0.00000 0.00175 0.00175 1.85545 A127 1.86536 -0.00012 0.00000 -0.00140 -0.00140 1.86396 A128 1.88753 -0.00011 0.00000 -0.00037 -0.00037 1.88716 A129 1.91815 0.00017 0.00000 -0.00089 -0.00090 1.91725 A130 1.92496 -0.00019 0.00000 -0.00188 -0.00188 1.92307 A131 1.86454 -0.00015 0.00000 -0.00063 -0.00064 1.86391 D1 -2.97880 -0.00058 0.00000 -0.01731 -0.01728 -2.99608 D2 1.14668 -0.00117 0.00000 -0.01388 -0.01386 1.13281 D3 -0.87055 -0.00050 0.00000 -0.01701 -0.01701 -0.88756 D4 -0.91755 0.00021 0.00000 -0.01937 -0.01934 -0.93689 D5 -3.07526 -0.00038 0.00000 -0.01594 -0.01592 -3.09117 D6 1.19070 0.00029 0.00000 -0.01907 -0.01906 1.17164 D7 1.20113 0.00006 0.00000 -0.02077 -0.02076 1.18036 D8 -0.95658 -0.00053 0.00000 -0.01734 -0.01735 -0.97392 D9 -2.97380 0.00014 0.00000 -0.02048 -0.02049 -2.99429 D10 -1.61590 -0.00035 0.00000 0.00095 0.00093 -1.61497 D11 2.52849 -0.00034 0.00000 0.00603 0.00605 2.53454 D12 0.48670 -0.00086 0.00000 0.00719 0.00719 0.49390 D13 0.90742 0.00006 0.00000 0.01200 0.01199 0.91942 D14 3.09161 -0.00006 0.00000 0.00997 0.00997 3.10158 D15 -1.14579 0.00002 0.00000 0.00984 0.00984 -1.13595 D16 3.01537 -0.00016 0.00000 0.01278 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1.68047 D54 -2.56492 0.00061 0.00000 -0.05123 -0.05123 -2.61616 D55 -1.01714 -0.00009 0.00000 -0.00426 -0.00424 -1.02137 D56 3.06818 0.00011 0.00000 -0.00330 -0.00328 3.06489 D57 1.04101 0.00013 0.00000 -0.00542 -0.00541 1.03560 D58 2.95514 0.00013 0.00000 -0.00489 -0.00488 2.95026 D59 0.75727 0.00033 0.00000 -0.00393 -0.00393 0.75334 D60 -1.26990 0.00035 0.00000 -0.00606 -0.00606 -1.27596 D61 1.00097 -0.00016 0.00000 -0.00363 -0.00362 0.99735 D62 -1.19690 0.00004 0.00000 -0.00267 -0.00267 -1.19957 D63 3.05912 0.00006 0.00000 -0.00479 -0.00480 3.05432 D64 -2.72120 -0.00020 0.00000 -0.01751 -0.01751 -2.73871 D65 -0.65856 -0.00020 0.00000 -0.02302 -0.02301 -0.68158 D66 1.48872 -0.00023 0.00000 -0.01848 -0.01848 1.47024 D67 1.60271 0.00002 0.00000 0.01157 0.01157 1.61428 D68 -0.55542 -0.00016 0.00000 0.01041 0.01041 -0.54500 D69 -2.65473 0.00013 0.00000 0.00727 0.00726 -2.64747 D70 -0.42894 0.00014 0.00000 0.01637 0.01636 -0.41258 D71 -2.58706 -0.00003 0.00000 0.01521 0.01521 -2.57186 D72 1.59681 0.00025 0.00000 0.01207 0.01205 1.60886 D73 -2.55224 0.00006 0.00000 0.01472 0.01473 -2.53751 D74 1.57282 -0.00012 0.00000 0.01357 0.01358 1.58639 D75 -0.52650 0.00017 0.00000 0.01042 0.01042 -0.51607 D76 1.02081 -0.00008 0.00000 -0.00748 -0.00749 1.01332 D77 -3.11072 0.00013 0.00000 -0.00597 -0.00597 -3.11669 D78 -1.02602 0.00006 0.00000 -0.00863 -0.00863 -1.03465 D79 -1.10697 -0.00014 0.00000 -0.00727 -0.00727 -1.11425 D80 1.04469 0.00007 0.00000 -0.00576 -0.00576 1.03893 D81 3.12939 -0.00000 0.00000 -0.00843 -0.00842 3.12097 D82 3.14047 -0.00020 0.00000 -0.00863 -0.00864 3.13183 D83 -0.99105 0.00001 0.00000 -0.00712 -0.00712 -0.99818 D84 1.09364 -0.00007 0.00000 -0.00979 -0.00978 1.08386 D85 2.69474 -0.00082 0.00000 0.01170 0.01245 2.70719 D86 -1.49943 -0.00020 0.00000 0.01914 0.01848 -1.48095 D87 0.68950 -0.00061 0.00000 0.02206 0.02197 0.71147 D88 3.00733 0.00007 0.00000 -0.02842 -0.02843 2.97891 D89 0.99130 0.00014 0.00000 -0.02866 -0.02866 0.96263 D90 0.86836 -0.00005 0.00000 -0.02864 -0.02864 0.83972 D91 -1.14768 0.00002 0.00000 -0.02888 -0.02888 -1.17655 D92 -1.23681 -0.00014 0.00000 -0.02512 -0.02512 -1.26193 D93 3.03034 -0.00007 0.00000 -0.02536 -0.02536 3.00499 D94 1.02012 -0.00017 0.00000 0.01648 0.01646 1.03658 D95 -1.19512 -0.00087 0.00000 0.01867 0.01866 -1.17646 D96 3.04912 -0.00019 0.00000 0.01561 0.01560 3.06472 D97 1.15505 -0.00009 0.00000 -0.00576 -0.00577 1.14927 D98 -2.92188 0.00030 0.00000 -0.00921 -0.00922 -2.93110 D99 -0.89671 0.00023 0.00000 -0.00834 -0.00835 -0.90506 D100 -2.96448 -0.00039 0.00000 -0.00540 -0.00541 -2.96990 D101 -0.75822 -0.00000 0.00000 -0.00886 -0.00886 -0.76708 D102 1.26694 -0.00007 0.00000 -0.00799 -0.00799 1.25896 D103 -0.86518 -0.00019 0.00000 -0.00689 -0.00690 -0.87208 D104 1.34108 0.00020 0.00000 -0.01035 -0.01035 1.33073 D105 -2.91694 0.00014 0.00000 -0.00948 -0.00947 -2.92641 D106 2.60478 -0.00034 0.00000 0.01003 0.01002 2.61480 D107 0.46482 0.00015 0.00000 0.00929 0.00930 0.47413 D108 -1.60923 -0.00036 0.00000 0.01455 0.01455 -1.59467 D109 1.94147 -0.00028 0.00000 -0.12779 -0.12788 1.81359 D110 -0.17834 -0.00042 0.00000 -0.13973 -0.13976 -0.31810 D111 -2.31415 -0.00011 0.00000 -0.13762 -0.13751 -2.45166 D112 -1.01134 -0.00065 0.00000 0.04648 0.04640 -0.96495 D113 1.13437 -0.00071 0.00000 0.05052 0.05064 1.18500 D114 -3.07172 -0.00049 0.00000 0.04610 0.04630 -3.02542 D115 1.00316 0.00016 0.00000 0.06200 0.06174 1.06490 D116 -3.13431 0.00010 0.00000 0.06603 0.06597 -3.06833 D117 -1.05722 0.00031 0.00000 0.06161 0.06164 -0.99558 D118 3.10084 -0.00034 0.00000 0.05093 0.05054 -3.13181 D119 -1.03663 -0.00041 0.00000 0.05496 0.05478 -0.98186 D120 1.04046 -0.00019 0.00000 0.05054 0.05044 1.09090 D121 -0.20515 -0.00014 0.00000 -0.00356 -0.00356 -0.20871 D122 1.89057 -0.00062 0.00000 -0.00387 -0.00387 1.88670 D123 -2.25902 -0.00056 0.00000 -0.00304 -0.00303 -2.26206 D124 2.02076 0.00066 0.00000 -0.00394 -0.00394 2.01682 D125 -2.16671 0.00018 0.00000 -0.00424 -0.00424 -2.17095 D126 -0.03311 0.00025 0.00000 -0.00342 -0.00341 -0.03653 D127 -2.18891 0.00006 0.00000 -0.00197 -0.00197 -2.19088 D128 -0.09319 -0.00041 0.00000 -0.00228 -0.00228 -0.09547 D129 2.04040 -0.00035 0.00000 -0.00145 -0.00145 2.03895 D130 -0.98535 -0.00001 0.00000 0.00558 0.00557 -0.97978 D131 1.14907 -0.00006 0.00000 0.00530 0.00529 1.15436 D132 -3.10461 0.00015 0.00000 0.00490 0.00489 -3.09973 D133 3.07731 -0.00002 0.00000 0.01024 0.01026 3.08757 D134 -1.07145 -0.00007 0.00000 0.00996 0.00997 -1.06148 D135 0.95805 0.00014 0.00000 0.00956 0.00957 0.96762 D136 1.00640 -0.00011 0.00000 0.00834 0.00834 1.01474 D137 3.14083 -0.00016 0.00000 0.00806 0.00806 -3.13430 D138 -1.11286 0.00004 0.00000 0.00766 0.00766 -1.10520 D139 -0.80308 -0.00033 0.00000 -0.00105 -0.00104 -0.80412 D140 -2.96062 -0.00019 0.00000 -0.00139 -0.00139 -2.96200 D141 1.26753 -0.00005 0.00000 -0.00043 -0.00043 1.26710 D142 -2.94473 -0.00014 0.00000 0.00236 0.00236 -2.94237 D143 1.18091 -0.00000 0.00000 0.00202 0.00202 1.18293 D144 -0.87413 0.00013 0.00000 0.00298 0.00298 -0.87115 D145 1.24022 -0.00005 0.00000 0.00071 0.00072 1.24094 D146 -0.91732 0.00009 0.00000 0.00037 0.00037 -0.91695 D147 -2.97236 0.00022 0.00000 0.00133 0.00133 -2.97103 D148 2.91200 -0.00009 0.00000 0.00293 0.00293 2.91492 D149 -1.32838 -0.00021 0.00000 0.00042 0.00042 -1.32796 D150 -1.23117 0.00026 0.00000 0.00146 0.00146 -1.22970 D151 0.81164 0.00014 0.00000 -0.00105 -0.00104 0.81060 D152 0.88008 -0.00020 0.00000 0.00302 0.00302 0.88310 D153 2.92289 -0.00032 0.00000 0.00051 0.00051 2.92340 D154 -0.41919 0.00111 0.00000 0.14169 0.14152 -0.27767 D155 1.81757 0.00060 0.00000 0.13310 0.13298 1.95055 D156 -2.45635 0.00087 0.00000 0.12876 0.12865 -2.32770 D157 -1.23341 0.00056 0.00000 0.02026 0.02077 -1.21264 D158 2.93727 0.00026 0.00000 0.01942 0.01968 2.95695 D159 0.85316 0.00044 0.00000 0.02319 0.02340 0.87657 D160 2.91944 0.00011 0.00000 0.01405 0.01431 2.93375 D161 0.80694 -0.00020 0.00000 0.01320 0.01322 0.82016 D162 -1.27717 -0.00001 0.00000 0.01697 0.01695 -1.26022 D163 0.80487 0.00018 0.00000 0.01506 0.01523 0.82010 D164 -1.30762 -0.00013 0.00000 0.01422 0.01413 -1.29349 D165 2.89145 0.00006 0.00000 0.01799 0.01786 2.90931 D166 -2.62220 -0.00061 0.00000 0.01758 0.01777 -2.60444 D167 -0.53200 0.00021 0.00000 0.02064 0.02045 -0.51155 D168 1.59307 -0.00021 0.00000 0.02323 0.02323 1.61630 D169 1.12576 -0.00006 0.00000 0.00483 0.00484 1.13060 D170 -3.03487 0.00012 0.00000 0.00412 0.00411 -3.03077 D171 -1.00313 -0.00002 0.00000 0.00306 0.00306 -1.00007 D172 3.04491 0.00046 0.00000 -0.01435 -0.01435 3.03056 D173 0.93046 -0.00011 0.00000 -0.01303 -0.01303 0.91743 D174 -1.15409 -0.00026 0.00000 -0.01200 -0.01200 -1.16609 D175 0.16084 -0.00068 0.00000 -0.05046 -0.05070 0.11015 D176 -1.95778 -0.00061 0.00000 -0.05617 -0.05620 -2.01398 D177 2.20794 -0.00065 0.00000 -0.04732 -0.04751 2.16042 D178 -2.08082 0.00012 0.00000 -0.03746 -0.03764 -2.11845 D179 2.08375 0.00019 0.00000 -0.04316 -0.04314 2.04061 D180 -0.03372 0.00016 0.00000 -0.03431 -0.03446 -0.06818 D181 2.17141 -0.00006 0.00000 -0.03244 -0.03274 2.13868 D182 0.05279 0.00002 0.00000 -0.03815 -0.03824 0.01455 D183 -2.06468 -0.00002 0.00000 -0.02930 -0.02956 -2.09423 D184 0.90884 0.00014 0.00000 0.02672 0.02719 0.93603 D185 3.10202 -0.00003 0.00000 0.02480 0.02527 3.12730 D186 -1.18531 0.00014 0.00000 0.02594 0.02640 -1.15891 D187 -3.07674 0.00016 0.00000 0.02882 0.02840 -3.04835 D188 -0.88356 -0.00000 0.00000 0.02690 0.02648 -0.85708 D189 1.11229 0.00017 0.00000 0.02803 0.02761 1.13990 D190 -1.05789 -0.00008 0.00000 0.02515 0.02510 -1.03280 D191 1.13529 -0.00025 0.00000 0.02323 0.02318 1.15847 D192 3.13114 -0.00008 0.00000 0.02436 0.02431 -3.12773 D193 0.63243 -0.00016 0.00000 -0.01805 -0.01833 0.61410 D194 2.81440 -0.00030 0.00000 -0.01482 -0.01508 2.79931 D195 -1.43181 -0.00023 0.00000 -0.01830 -0.01848 -1.45028 D196 2.69850 0.00001 0.00000 -0.01650 -0.01658 2.68193 D197 -1.40271 -0.00013 0.00000 -0.01328 -0.01333 -1.41604 D198 0.63427 -0.00006 0.00000 -0.01675 -0.01672 0.61754 D199 -1.43794 -0.00007 0.00000 -0.02034 -0.02036 -1.45831 D200 0.74403 -0.00021 0.00000 -0.01712 -0.01712 0.72691 D201 2.78101 -0.00014 0.00000 -0.02059 -0.02051 2.76050 D202 -2.85568 -0.00005 0.00000 0.04109 0.04103 -2.81465 D203 1.35315 0.00032 0.00000 0.03726 0.03731 1.39045 D204 -0.79100 0.00012 0.00000 0.03897 0.03898 -0.75202 D205 -1.19516 0.00008 0.00000 0.00531 0.00491 -1.19025 D206 2.91281 -0.00025 0.00000 -0.00692 -0.00646 2.90635 D207 0.90995 -0.00006 0.00000 -0.00491 -0.00497 0.90497 D208 3.08907 0.00023 0.00000 0.00652 0.00652 3.09559 D209 1.03784 0.00043 0.00000 0.00897 0.00896 1.04680 D210 0.97868 -0.00023 0.00000 0.00753 0.00753 0.98621 D211 -1.07255 -0.00004 0.00000 0.00998 0.00998 -1.06258 D212 -1.08116 -0.00025 0.00000 0.00552 0.00552 -1.07563 D213 -3.13239 -0.00005 0.00000 0.00797 0.00797 -3.12442 Item Value Threshold Converged? Maximum Force 0.001993 0.002500 YES RMS Force 0.000406 0.001667 YES Maximum Displacement 0.436289 0.010000 NO RMS Displacement 0.088817 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223293 0.969847 -0.283029 2 6 0 0.091377 0.203170 -0.074050 3 8 0 -2.235443 0.485067 0.609078 4 6 0 -1.089712 2.474610 0.018784 5 6 0 1.229916 0.854702 -0.876905 6 8 0 -0.050971 -1.179932 -0.427265 7 6 0 -3.061650 -0.522608 0.125443 8 6 0 0.081061 3.079253 -0.763522 9 7 0 -2.319886 3.233268 -0.225825 10 8 0 2.442945 0.107825 -0.913852 11 6 0 1.407272 2.342530 -0.497237 12 8 0 -3.897150 0.090114 -0.872264 13 6 0 -3.926971 -1.068290 1.293316 14 6 0 2.910885 -0.689158 0.180284 15 7 0 2.567684 2.909255 -1.202442 16 6 0 -5.136845 -0.526226 -1.179188 17 6 0 -5.264223 -0.305424 1.339458 18 8 0 -3.254355 -0.989329 2.518078 19 8 0 3.731173 -1.653409 -0.429258 20 6 0 3.703382 0.105371 1.220590 21 6 0 -6.061787 -0.627297 0.074342 22 6 0 -4.972375 -1.884396 -1.868219 23 7 0 -5.943813 -0.617325 2.598934 24 6 0 5.159497 -1.606554 -0.393124 25 6 0 4.836362 0.799648 0.477687 26 8 0 2.871706 1.016914 1.913563 27 8 0 -7.169277 0.269609 0.031853 28 8 0 -4.184851 -1.710570 -3.032354 29 6 0 5.834136 -0.256517 0.018692 30 6 0 5.709187 -2.759283 0.464542 31 8 0 5.433358 1.737547 1.379358 32 8 0 6.601860 0.330883 -1.032556 33 7 0 5.201752 -4.057149 0.033384 34 1 0 -1.562069 0.846238 -1.322664 35 1 0 0.322456 0.217248 0.996247 36 1 0 -0.873404 2.566447 1.092203 37 1 0 0.915748 0.852234 -1.939709 38 1 0 0.250438 -1.283680 -1.344173 39 1 0 -2.464052 -1.311418 -0.340895 40 1 0 -0.141503 3.050325 -1.843569 41 1 0 0.179748 4.136526 -0.491725 42 1 0 -3.072682 2.757606 0.271412 43 1 0 -2.564763 3.153867 -1.214196 44 1 0 1.630935 2.394199 0.572247 45 1 0 -4.162853 -2.128964 1.058266 46 1 0 2.065026 -1.216189 0.627820 47 1 0 2.579755 3.920017 -1.065355 48 1 0 2.461578 2.764211 -2.207524 49 1 0 -5.602783 0.165718 -1.889728 50 1 0 -5.038399 0.766536 1.347992 51 1 0 -3.969947 -0.868481 3.174975 52 1 0 4.115150 -0.615389 1.946735 53 1 0 -6.430868 -1.665915 0.169692 54 1 0 -4.511049 -2.601818 -1.168734 55 1 0 -5.976303 -2.277004 -2.111978 56 1 0 -6.712972 0.032126 2.744267 57 1 0 -6.355745 -1.550190 2.550691 58 1 0 5.460294 -1.799221 -1.432981 59 1 0 4.416526 1.323319 -0.388783 60 1 0 3.457585 1.762233 2.140205 61 1 0 -7.739780 0.013048 -0.708831 62 1 0 -4.003804 -2.587544 -3.402006 63 1 0 6.492715 -0.457547 0.878941 64 1 0 6.814984 -2.665761 0.432443 65 1 0 5.417634 -2.612095 1.512667 66 1 0 5.930184 2.369033 0.838032 67 1 0 7.374013 -0.233179 -1.193684 68 1 0 5.620254 -4.795607 0.594677 69 1 0 5.468520 -4.235299 -0.933543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2397931 0.0551186 0.0516027 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3975.0399227105 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.88026853 A.U. after 11 cycles Convg = 0.5992D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002978413 RMS 0.000516988 Step number 20 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 4.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00010 0.00222 0.00239 0.00257 0.00344 Eigenvalues --- 0.00378 0.00426 0.00492 0.00633 0.00702 Eigenvalues --- 0.00726 0.00778 0.00830 0.00846 0.00920 Eigenvalues --- 0.00989 0.01244 0.01290 0.01301 0.01306 Eigenvalues --- 0.01354 0.01379 0.01403 0.01550 0.01866 Eigenvalues --- 0.02088 0.02602 0.02779 0.03010 0.03040 Eigenvalues --- 0.03302 0.03504 0.03724 0.03821 0.04129 Eigenvalues --- 0.04172 0.04275 0.04336 0.04345 0.04373 Eigenvalues --- 0.04475 0.04496 0.04596 0.04625 0.04677 Eigenvalues --- 0.04769 0.04815 0.04821 0.04830 0.04880 Eigenvalues --- 0.04921 0.05032 0.05102 0.05136 0.05218 Eigenvalues --- 0.05240 0.05355 0.05490 0.05553 0.05621 Eigenvalues --- 0.05665 0.05725 0.05831 0.05960 0.05986 Eigenvalues --- 0.06284 0.06386 0.06498 0.06673 0.06712 Eigenvalues --- 0.06769 0.06866 0.07059 0.07175 0.07221 Eigenvalues --- 0.07388 0.07431 0.07813 0.08112 0.08296 Eigenvalues --- 0.09038 0.09335 0.09893 0.10339 0.10531 Eigenvalues --- 0.10949 0.11127 0.12034 0.12475 0.12942 Eigenvalues --- 0.13280 0.13550 0.14123 0.14759 0.15727 Eigenvalues --- 0.15928 0.15984 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16024 Eigenvalues --- 0.16024 0.16068 0.16102 0.16169 0.16255 Eigenvalues --- 0.16490 0.17497 0.17534 0.17870 0.18034 Eigenvalues --- 0.18259 0.18483 0.18856 0.19273 0.19921 Eigenvalues --- 0.20066 0.20526 0.20707 0.21507 0.21771 Eigenvalues --- 0.21999 0.22725 0.24514 0.25420 0.25438 Eigenvalues --- 0.25887 0.26051 0.26215 0.26618 0.26949 Eigenvalues --- 0.27016 0.27142 0.27301 0.27365 0.27665 Eigenvalues --- 0.28199 0.28294 0.29758 0.32240 0.33247 Eigenvalues --- 0.33950 0.34172 0.34182 0.34188 0.34286 Eigenvalues --- 0.34305 0.34325 0.34354 0.34387 0.34406 Eigenvalues --- 0.34423 0.34426 0.34458 0.34468 0.34561 Eigenvalues --- 0.34612 0.34684 0.34742 0.35139 0.35306 Eigenvalues --- 0.35497 0.35684 0.35811 0.35971 0.36298 Eigenvalues --- 0.36735 0.37319 0.37922 0.38667 0.38833 Eigenvalues --- 0.39751 0.40600 0.40921 0.41070 0.41325 Eigenvalues --- 0.41622 0.42212 0.42281 0.43113 0.43884 Eigenvalues --- 0.43930 0.43977 0.44016 0.44062 0.44128 Eigenvalues --- 0.44184 0.44217 0.47564 0.50968 0.51275 Eigenvalues --- 0.51401 0.51487 0.51515 0.51667 0.51753 Eigenvalues --- 0.553181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.465 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08380986 RMS(Int)= 0.00316180 Iteration 2 RMS(Cart)= 0.01108187 RMS(Int)= 0.00064231 Iteration 3 RMS(Cart)= 0.00013344 RMS(Int)= 0.00064121 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00064121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90294 0.00058 0.00000 -0.00056 -0.00061 2.90233 R2 2.70918 0.00076 0.00000 -0.00365 -0.00365 2.70553 R3 2.91119 0.00101 0.00000 0.00386 0.00382 2.91501 R4 2.07946 -0.00046 0.00000 -0.00103 -0.00103 2.07844 R5 2.90634 0.00051 0.00000 0.00410 0.00410 2.91044 R6 2.71095 -0.00115 0.00000 0.00103 0.00103 2.71197 R7 2.06934 0.00005 0.00000 0.00259 0.00259 2.07193 R8 2.62660 0.00080 0.00000 -0.00075 -0.00075 2.62585 R9 2.89585 -0.00015 0.00000 -0.00178 -0.00178 2.89407 R10 2.77006 -0.00037 0.00000 0.00146 0.00146 2.77152 R11 2.07651 0.00008 0.00000 0.00008 0.00008 2.07659 R12 2.69286 0.00043 0.00000 0.00707 0.00707 2.69993 R13 2.92098 -0.00095 0.00000 0.00123 0.00127 2.92224 R14 2.09432 -0.00132 0.00000 -0.00251 -0.00251 2.09182 R15 1.83443 -0.00013 0.00000 -0.00012 -0.00012 1.83430 R16 2.71812 0.00152 0.00000 0.00643 0.00641 2.72453 R17 2.93393 0.00042 0.00000 0.00056 0.00056 2.93450 R18 2.06734 0.00052 0.00000 -0.00106 -0.00106 2.06628 R19 2.91073 0.00050 0.00000 0.00145 0.00151 2.91224 R20 2.08460 -0.00019 0.00000 -0.00222 -0.00222 2.08237 R21 2.07133 0.00028 0.00000 0.00004 0.00004 2.07137 R22 1.92734 0.00004 0.00000 -0.00055 -0.00055 1.92678 R23 1.93006 0.00029 0.00000 0.00062 0.00062 1.93068 R24 2.70652 -0.00013 0.00000 0.02031 0.02031 2.72683 R25 2.78056 -0.00060 0.00000 0.00256 0.00256 2.78312 R26 2.06706 -0.00016 0.00000 0.00032 0.00032 2.06738 R27 2.67976 0.00113 0.00000 0.00129 0.00128 2.68104 R28 2.91063 -0.00001 0.00000 -0.00359 -0.00356 2.90707 R29 2.64473 0.00212 0.00000 0.00393 0.00393 2.64866 R30 2.10084 -0.00131 0.00000 -0.00176 -0.00176 2.09908 R31 2.65518 -0.00032 0.00000 -0.01190 -0.01260 2.64258 R32 2.89169 0.00137 0.00000 0.00397 0.00475 2.89644 R33 2.06450 -0.00010 0.00000 -0.00508 -0.00508 2.05942 R34 1.92769 -0.00012 0.00000 0.00050 0.00050 1.92819 R35 1.92945 0.00001 0.00000 -0.00012 -0.00012 1.92933 R36 2.95007 -0.00024 0.00000 -0.00108 -0.00109 2.94898 R37 2.89470 0.00019 0.00000 0.00256 0.00256 2.89726 R38 2.07074 -0.00005 0.00000 -0.00065 -0.00065 2.07009 R39 2.89087 0.00070 0.00000 0.00357 0.00358 2.89445 R40 2.76792 0.00102 0.00000 0.00505 0.00505 2.77297 R41 2.07024 -0.00039 0.00000 -0.00170 -0.00170 2.06853 R42 1.84980 0.00030 0.00000 -0.00155 -0.00155 1.84825 R43 2.70146 0.00157 0.00000 0.00717 0.00602 2.70747 R44 2.87684 -0.00091 0.00000 0.00158 0.00218 2.87902 R45 2.67435 -0.00021 0.00000 0.00689 0.00689 2.68124 R46 2.08413 0.00023 0.00000 -0.00134 -0.00134 2.08279 R47 2.69429 -0.00010 0.00000 0.00224 0.00224 2.69653 R48 2.09072 -0.00013 0.00000 -0.00038 -0.00038 2.09035 R49 2.67623 0.00014 0.00000 0.00450 0.00450 2.68073 R50 2.08453 -0.00070 0.00000 -0.00287 -0.00287 2.08166 R51 2.08849 -0.00029 0.00000 -0.00249 -0.00249 2.08601 R52 1.92206 0.00032 0.00000 0.00136 0.00136 1.92342 R53 1.92924 -0.00001 0.00000 0.00098 0.00098 1.93022 R54 2.95628 0.00036 0.00000 0.00312 0.00268 2.95896 R55 2.90707 0.00015 0.00000 -0.00156 -0.00156 2.90551 R56 2.07776 0.00037 0.00000 0.00143 0.00143 2.07919 R57 2.87941 -0.00039 0.00000 -0.00010 0.00069 2.88010 R58 2.70506 0.00108 0.00000 0.00176 0.00176 2.70682 R59 2.07118 -0.00051 0.00000 -0.00246 -0.00246 2.06872 R60 1.84199 0.00001 0.00000 0.00012 0.00012 1.84212 R61 1.83207 0.00022 0.00000 0.00067 0.00067 1.83273 R62 1.83070 0.00016 0.00000 0.00081 0.00081 1.83150 R63 2.69878 0.00065 0.00000 0.00394 0.00394 2.70272 R64 2.08228 -0.00053 0.00000 -0.00214 -0.00214 2.08013 R65 2.75657 -0.00028 0.00000 0.00366 0.00366 2.76022 R66 2.09799 -0.00005 0.00000 -0.00112 -0.00112 2.09687 R67 2.07460 0.00000 0.00000 0.00040 0.00040 2.07500 R68 1.83084 0.00030 0.00000 0.00000 0.00000 1.83084 R69 1.83250 -0.00001 0.00000 0.00052 0.00052 1.83302 R70 1.92299 0.00019 0.00000 0.00106 0.00106 1.92405 R71 1.92516 0.00033 0.00000 0.00157 0.00157 1.92673 A1 1.92921 -0.00117 0.00000 -0.00199 -0.00183 1.92738 A2 1.96778 -0.00025 0.00000 -0.01261 -0.01292 1.95486 A3 1.91340 -0.00017 0.00000 0.00615 0.00620 1.91960 A4 1.84378 0.00161 0.00000 0.01205 0.01216 1.85594 A5 1.90982 -0.00003 0.00000 -0.00328 -0.00335 1.90647 A6 1.89812 0.00007 0.00000 -0.00019 -0.00011 1.89801 A7 1.92955 0.00003 0.00000 -0.00892 -0.00918 1.92037 A8 1.94203 -0.00060 0.00000 -0.00151 -0.00136 1.94067 A9 1.88299 0.00023 0.00000 -0.00204 -0.00198 1.88100 A10 1.93196 0.00080 0.00000 0.00770 0.00778 1.93974 A11 1.92683 -0.00015 0.00000 0.00652 0.00654 1.93337 A12 1.84833 -0.00033 0.00000 -0.00148 -0.00157 1.84676 A13 2.03565 -0.00211 0.00000 -0.00666 -0.00666 2.02899 A14 1.93012 0.00002 0.00000 -0.00349 -0.00371 1.92640 A15 1.98240 0.00022 0.00000 0.00287 0.00295 1.98535 A16 1.86511 -0.00025 0.00000 0.00324 0.00327 1.86838 A17 1.93026 -0.00005 0.00000 -0.00575 -0.00563 1.92463 A18 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0.00862 0.00862 1.19155 D144 -0.87115 0.00007 0.00000 0.01215 0.01215 -0.85900 D145 1.24094 0.00011 0.00000 0.00591 0.00591 1.24685 D146 -0.91695 0.00018 0.00000 0.01075 0.01073 -0.90621 D147 -2.97103 0.00026 0.00000 0.01427 0.01426 -2.95676 D148 2.91492 -0.00001 0.00000 0.00311 0.00309 2.91801 D149 -1.32796 -0.00009 0.00000 -0.00578 -0.00578 -1.33374 D150 -1.22970 0.00024 0.00000 0.00614 0.00615 -1.22355 D151 0.81060 0.00016 0.00000 -0.00274 -0.00272 0.80788 D152 0.88310 -0.00022 0.00000 -0.00106 -0.00108 0.88202 D153 2.92340 -0.00029 0.00000 -0.00995 -0.00995 2.91345 D154 -0.27767 0.00161 0.00000 0.23468 0.23363 -0.04404 D155 1.95055 0.00090 0.00000 0.21362 0.21287 2.16342 D156 -2.32770 0.00133 0.00000 0.20977 0.20884 -2.11887 D157 -1.21264 0.00064 0.00000 0.05263 0.05370 -1.15894 D158 2.95695 0.00025 0.00000 0.04775 0.04817 3.00512 D159 0.87657 0.00043 0.00000 0.05752 0.05785 0.93442 D160 2.93375 0.00009 0.00000 0.04197 0.04262 2.97637 D161 0.82016 -0.00030 0.00000 0.03709 0.03708 0.85724 D162 -1.26022 -0.00012 0.00000 0.04685 0.04676 -1.21346 D163 0.82010 0.00017 0.00000 0.04614 0.04657 0.86667 D164 -1.29349 -0.00022 0.00000 0.04126 0.04104 -1.25246 D165 2.90931 -0.00004 0.00000 0.05103 0.05072 2.96003 D166 -2.60444 -0.00086 0.00000 0.00414 0.00461 -2.59982 D167 -0.51155 0.00010 0.00000 0.01551 0.01501 -0.49654 D168 1.61630 -0.00053 0.00000 0.01669 0.01671 1.63301 D169 1.13060 -0.00015 0.00000 0.01303 0.01305 1.14364 D170 -3.03077 0.00013 0.00000 0.00699 0.00696 -3.02380 D171 -1.00007 0.00002 0.00000 0.00736 0.00737 -0.99270 D172 3.03056 0.00065 0.00000 -0.00949 -0.00949 3.02107 D173 0.91743 -0.00012 0.00000 -0.01264 -0.01265 0.90478 D174 -1.16609 -0.00038 0.00000 -0.01269 -0.01269 -1.17878 D175 0.11015 -0.00105 0.00000 -0.11054 -0.11148 -0.00134 D176 -2.01398 -0.00093 0.00000 -0.11392 -0.11418 -2.12816 D177 2.16042 -0.00109 0.00000 -0.09785 -0.09859 2.06184 D178 -2.11845 0.00022 0.00000 -0.07932 -0.08000 -2.19845 D179 2.04061 0.00034 0.00000 -0.08270 -0.08269 1.95791 D180 -0.06818 0.00018 0.00000 -0.06663 -0.06710 -0.13528 D181 2.13868 -0.00018 0.00000 -0.07220 -0.07325 2.06542 D182 0.01455 -0.00006 0.00000 -0.07558 -0.07595 -0.06140 D183 -2.09423 -0.00022 0.00000 -0.05951 -0.06036 -2.15459 D184 0.93603 0.00023 0.00000 0.03287 0.03417 0.97020 D185 3.12730 0.00011 0.00000 0.02911 0.03041 -3.12548 D186 -1.15891 0.00028 0.00000 0.03419 0.03547 -1.12343 D187 -3.04835 0.00002 0.00000 0.02967 0.02857 -3.01977 D188 -0.85708 -0.00010 0.00000 0.02591 0.02481 -0.83227 D189 1.13990 0.00007 0.00000 0.03099 0.02988 1.16978 D190 -1.03280 -0.00020 0.00000 0.02265 0.02247 -1.01033 D191 1.15847 -0.00032 0.00000 0.01889 0.01871 1.17718 D192 -3.12773 -0.00015 0.00000 0.02397 0.02377 -3.10396 D193 0.61410 -0.00004 0.00000 -0.01289 -0.01401 0.60009 D194 2.79931 -0.00043 0.00000 -0.01329 -0.01426 2.78506 D195 -1.45028 -0.00026 0.00000 -0.02004 -0.02079 -1.47108 D196 2.68193 0.00014 0.00000 -0.00604 -0.00638 2.67555 D197 -1.41604 -0.00026 0.00000 -0.00643 -0.00663 -1.42267 D198 0.61754 -0.00008 0.00000 -0.01319 -0.01316 0.60438 D199 -1.45831 0.00017 0.00000 -0.01752 -0.01778 -1.47609 D200 0.72691 -0.00022 0.00000 -0.01792 -0.01803 0.70888 D201 2.76050 -0.00005 0.00000 -0.02467 -0.02457 2.73593 D202 -2.81465 -0.00005 0.00000 0.05800 0.05803 -2.75662 D203 1.39045 0.00024 0.00000 0.04638 0.04639 1.43684 D204 -0.75202 0.00001 0.00000 0.05309 0.05306 -0.69896 D205 -1.19025 0.00004 0.00000 -0.01304 -0.01418 -1.20442 D206 2.90635 -0.00028 0.00000 -0.02929 -0.02791 2.87844 D207 0.90497 0.00004 0.00000 -0.02887 -0.02910 0.87587 D208 3.09559 0.00041 0.00000 0.00510 0.00511 3.10070 D209 1.04680 0.00055 0.00000 0.01560 0.01559 1.06240 D210 0.98621 -0.00023 0.00000 0.00252 0.00253 0.98874 D211 -1.06258 -0.00009 0.00000 0.01302 0.01301 -1.04957 D212 -1.07563 -0.00028 0.00000 -0.00231 -0.00231 -1.07794 D213 -3.12442 -0.00014 0.00000 0.00819 0.00818 -3.11624 Item Value Threshold Converged? Maximum Force 0.002978 0.002500 NO RMS Force 0.000517 0.001667 YES Maximum Displacement 0.421328 0.010000 NO RMS Displacement 0.083304 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223894 -0.916075 -0.239499 2 6 0 -0.101099 -0.179740 0.007537 3 8 0 2.236914 -0.434051 0.650005 4 6 0 1.100883 -2.431112 0.023191 5 6 0 -1.217496 -0.799474 -0.853632 6 8 0 0.030828 1.225987 -0.249527 7 6 0 3.073685 0.556098 0.149757 8 6 0 -0.044144 -3.024268 -0.802947 9 7 0 2.341148 -3.175334 -0.219428 10 8 0 -2.444544 -0.067590 -0.856128 11 6 0 -1.385671 -2.307429 -0.555142 12 8 0 3.876138 -0.082464 -0.863643 13 6 0 3.974901 1.073062 1.303862 14 6 0 -2.919847 0.656662 0.297878 15 7 0 -2.506200 -2.863307 -1.332606 16 6 0 5.109992 0.526621 -1.209275 17 6 0 5.295370 0.283820 1.304114 18 8 0 3.323382 0.990084 2.542069 19 8 0 -3.698502 1.704575 -0.203198 20 6 0 -3.739333 -0.207147 1.263039 21 6 0 6.069236 0.595883 0.019678 22 6 0 4.950350 1.891890 -1.888356 23 7 0 6.016217 0.575810 2.548445 24 6 0 -5.117565 1.596269 -0.368298 25 6 0 -4.856684 -0.851269 0.452037 26 8 0 -2.929009 -1.165325 1.925162 27 8 0 7.146571 -0.337135 -0.050974 28 8 0 4.117557 1.734702 -3.025949 29 6 0 -5.811965 0.234480 -0.029019 30 6 0 -5.792206 2.736558 0.411827 31 8 0 -5.515842 -1.801126 1.297627 32 8 0 -6.526871 -0.313739 -1.139822 33 7 0 -5.291626 4.048608 0.010035 34 1 0 1.551093 -0.762834 -1.278321 35 1 0 -0.338844 -0.267345 1.074279 36 1 0 0.864482 -2.555154 1.089154 37 1 0 -0.888469 -0.727838 -1.908113 38 1 0 -0.348423 1.408439 -1.124217 39 1 0 2.488619 1.357045 -0.310422 40 1 0 0.209356 -2.966616 -1.873784 41 1 0 -0.142289 -4.088601 -0.559959 42 1 0 3.081531 -2.705933 0.301245 43 1 0 2.602142 -3.067158 -1.201261 44 1 0 -1.652539 -2.409611 0.500889 45 1 0 4.232594 2.130563 1.082201 46 1 0 -2.064994 1.123555 0.786646 47 1 0 -2.488505 -3.880658 -1.256419 48 1 0 -2.371481 -2.655046 -2.322978 49 1 0 5.542999 -0.161686 -1.943259 50 1 0 5.052085 -0.783416 1.307861 51 1 0 4.047609 0.835635 3.180992 52 1 0 -4.161620 0.471184 2.022189 53 1 0 6.475568 1.620597 0.111616 54 1 0 4.528865 2.618781 -1.176016 55 1 0 5.951928 2.261787 -2.168607 56 1 0 6.778432 -0.088454 2.665736 57 1 0 6.446775 1.499966 2.486235 58 1 0 -5.302531 1.779491 -1.437311 59 1 0 -4.411405 -1.367164 -0.404695 60 1 0 -3.524359 -1.921774 2.078755 61 1 0 7.712195 -0.090396 -0.799160 62 1 0 3.933893 2.616871 -3.382843 63 1 0 -6.520718 0.419468 0.792638 64 1 0 -6.885466 2.607315 0.272794 65 1 0 -5.595498 2.608034 1.484436 66 1 0 -5.958320 -2.431939 0.710318 67 1 0 -7.295777 0.252128 -1.311460 68 1 0 -5.788498 4.776805 0.519448 69 1 0 -5.483983 4.203225 -0.979225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2409801 0.0549245 0.0514937 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3972.9008974926 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.88165461 A.U. after 15 cycles Convg = 0.3011D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006621757 RMS 0.000748255 Step number 21 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 7.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00018 0.00203 0.00240 0.00250 0.00363 Eigenvalues --- 0.00429 0.00486 0.00526 0.00641 0.00693 Eigenvalues --- 0.00729 0.00778 0.00821 0.00843 0.00890 Eigenvalues --- 0.00997 0.01253 0.01298 0.01302 0.01312 Eigenvalues --- 0.01358 0.01371 0.01396 0.01545 0.01894 Eigenvalues --- 0.02071 0.02557 0.02762 0.02976 0.03041 Eigenvalues --- 0.03304 0.03335 0.03746 0.03873 0.04148 Eigenvalues --- 0.04186 0.04314 0.04362 0.04389 0.04413 Eigenvalues --- 0.04498 0.04508 0.04588 0.04616 0.04682 Eigenvalues --- 0.04756 0.04801 0.04843 0.04856 0.04873 Eigenvalues --- 0.04936 0.05040 0.05112 0.05143 0.05225 Eigenvalues --- 0.05254 0.05352 0.05506 0.05563 0.05620 Eigenvalues --- 0.05674 0.05765 0.05810 0.05959 0.05988 Eigenvalues --- 0.06270 0.06414 0.06515 0.06661 0.06726 Eigenvalues --- 0.06797 0.06809 0.07071 0.07182 0.07240 Eigenvalues --- 0.07392 0.07468 0.07963 0.08314 0.08341 Eigenvalues --- 0.09091 0.09322 0.09984 0.10429 0.10495 Eigenvalues --- 0.11116 0.11538 0.11852 0.12569 0.12910 Eigenvalues --- 0.13376 0.13570 0.13891 0.14801 0.15740 Eigenvalues --- 0.15901 0.15990 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16010 0.16022 0.16033 Eigenvalues --- 0.16040 0.16080 0.16144 0.16168 0.16309 Eigenvalues --- 0.16332 0.17467 0.17489 0.17851 0.18118 Eigenvalues --- 0.18404 0.18759 0.18905 0.19241 0.19944 Eigenvalues --- 0.20081 0.20310 0.20579 0.21269 0.21894 Eigenvalues --- 0.22105 0.22709 0.24433 0.25292 0.25553 Eigenvalues --- 0.25895 0.26034 0.26501 0.26590 0.26989 Eigenvalues --- 0.27016 0.27268 0.27318 0.27373 0.27696 Eigenvalues --- 0.28283 0.28406 0.30150 0.32618 0.33894 Eigenvalues --- 0.33982 0.34109 0.34177 0.34266 0.34291 Eigenvalues --- 0.34322 0.34335 0.34354 0.34389 0.34418 Eigenvalues --- 0.34423 0.34424 0.34453 0.34516 0.34560 Eigenvalues --- 0.34641 0.34727 0.34830 0.35228 0.35333 Eigenvalues --- 0.35437 0.35737 0.35953 0.36084 0.36216 Eigenvalues --- 0.37073 0.37288 0.37930 0.38217 0.38741 Eigenvalues --- 0.40553 0.40718 0.40850 0.41178 0.41336 Eigenvalues --- 0.41677 0.42109 0.42314 0.42631 0.43887 Eigenvalues --- 0.43927 0.43955 0.44017 0.44070 0.44102 Eigenvalues --- 0.44182 0.44213 0.49361 0.50976 0.51240 Eigenvalues --- 0.51405 0.51486 0.51571 0.51663 0.51765 Eigenvalues --- 0.580471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.968 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.05010 -0.05010 Cosine: 0.968 > 0.500 Length: 1.045 GDIIS step was calculated using 2 of the last 21 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.13129066 RMS(Int)= 0.01393753 Iteration 2 RMS(Cart)= 0.03986910 RMS(Int)= 0.00156298 Iteration 3 RMS(Cart)= 0.00231170 RMS(Int)= 0.00143213 Iteration 4 RMS(Cart)= 0.00000561 RMS(Int)= 0.00143213 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90233 -0.00008 -0.00002 -0.00072 -0.00081 2.90152 R2 2.70553 0.00169 -0.00011 -0.00338 -0.00349 2.70204 R3 2.91501 -0.00041 0.00011 0.00522 0.00529 2.92030 R4 2.07844 -0.00044 -0.00003 -0.00133 -0.00136 2.07707 R5 2.91044 -0.00087 0.00012 0.00274 0.00281 2.91324 R6 2.71197 -0.00175 0.00003 -0.00049 -0.00046 2.71151 R7 2.07193 -0.00060 0.00008 0.00313 0.00321 2.07514 R8 2.62585 0.00086 -0.00002 -0.00101 -0.00103 2.62482 R9 2.89407 0.00039 -0.00005 -0.00118 -0.00118 2.89290 R10 2.77152 -0.00065 0.00004 0.00146 0.00150 2.77302 R11 2.07659 0.00006 0.00000 0.00017 0.00017 2.07677 R12 2.69993 -0.00080 0.00021 0.00613 0.00634 2.70628 R13 2.92224 -0.00199 0.00004 -0.00117 -0.00109 2.92115 R14 2.09182 -0.00100 -0.00007 -0.00334 -0.00342 2.08840 R15 1.83430 -0.00011 -0.00000 -0.00038 -0.00038 1.83392 R16 2.72453 0.00039 0.00019 0.00711 0.00729 2.73182 R17 2.93450 0.00123 0.00002 0.00114 0.00119 2.93569 R18 2.06628 0.00101 -0.00003 -0.00067 -0.00070 2.06558 R19 2.91224 0.00072 0.00004 0.00100 0.00111 2.91335 R20 2.08237 0.00045 -0.00007 -0.00192 -0.00198 2.08039 R21 2.07137 0.00026 0.00000 0.00006 0.00006 2.07143 R22 1.92678 0.00029 -0.00002 -0.00055 -0.00056 1.92622 R23 1.93068 0.00003 0.00002 0.00059 0.00061 1.93129 R24 2.72683 -0.00412 0.00060 0.02209 0.02269 2.74952 R25 2.78312 -0.00075 0.00008 0.00240 0.00248 2.78560 R26 2.06738 -0.00024 0.00001 -0.00059 -0.00058 2.06680 R27 2.68104 0.00017 0.00004 0.00130 0.00130 2.68234 R28 2.90707 0.00073 -0.00010 -0.00460 -0.00468 2.90239 R29 2.64866 0.00054 0.00012 0.00394 0.00405 2.65272 R30 2.09908 -0.00081 -0.00005 -0.00182 -0.00188 2.09721 R31 2.64258 -0.00003 -0.00037 -0.01691 -0.01925 2.62333 R32 2.89644 -0.00101 0.00014 0.00105 0.00265 2.89909 R33 2.05942 0.00104 -0.00015 -0.00491 -0.00506 2.05436 R34 1.92819 -0.00036 0.00001 0.00030 0.00032 1.92851 R35 1.92933 0.00005 -0.00000 -0.00020 -0.00020 1.92913 R36 2.94898 -0.00061 -0.00003 -0.00143 -0.00149 2.94749 R37 2.89726 -0.00079 0.00008 0.00221 0.00229 2.89955 R38 2.07009 0.00027 -0.00002 -0.00042 -0.00044 2.06965 R39 2.89445 0.00022 0.00011 0.00335 0.00347 2.89792 R40 2.77297 -0.00014 0.00015 0.00565 0.00580 2.77876 R41 2.06853 0.00002 -0.00005 -0.00196 -0.00201 2.06653 R42 1.84825 0.00090 -0.00005 -0.00143 -0.00148 1.84677 R43 2.70747 0.00115 0.00018 0.00654 0.00395 2.71142 R44 2.87902 -0.00273 0.00006 0.00210 0.00410 2.88312 R45 2.68124 -0.00217 0.00020 0.00632 0.00652 2.68776 R46 2.08279 0.00054 -0.00004 -0.00098 -0.00102 2.08177 R47 2.69653 -0.00036 0.00007 0.00259 0.00266 2.69919 R48 2.09035 -0.00008 -0.00001 -0.00024 -0.00025 2.09010 R49 2.68073 -0.00103 0.00013 0.00442 0.00455 2.68528 R50 2.08166 0.00017 -0.00008 -0.00275 -0.00283 2.07883 R51 2.08601 0.00029 -0.00007 -0.00231 -0.00238 2.08363 R52 1.92342 -0.00008 0.00004 0.00137 0.00141 1.92483 R53 1.93022 -0.00034 0.00003 0.00085 0.00087 1.93109 R54 2.95896 -0.00043 0.00008 0.00204 0.00107 2.96002 R55 2.90551 -0.00009 -0.00005 -0.00228 -0.00233 2.90318 R56 2.07919 0.00034 0.00004 0.00201 0.00205 2.08124 R57 2.88010 -0.00065 0.00002 0.00141 0.00351 2.88361 R58 2.70682 0.00135 0.00005 0.00319 0.00324 2.71006 R59 2.06872 0.00061 -0.00007 -0.00188 -0.00195 2.06677 R60 1.84212 -0.00006 0.00000 0.00009 0.00010 1.84222 R61 1.83273 -0.00006 0.00002 0.00039 0.00041 1.83314 R62 1.83150 -0.00023 0.00002 0.00057 0.00059 1.83210 R63 2.70272 -0.00031 0.00012 0.00388 0.00399 2.70671 R64 2.08013 -0.00013 -0.00006 -0.00235 -0.00241 2.07773 R65 2.76022 -0.00080 0.00011 0.00366 0.00377 2.76399 R66 2.09687 0.00022 -0.00003 -0.00067 -0.00070 2.09617 R67 2.07500 -0.00016 0.00001 0.00067 0.00068 2.07568 R68 1.83084 0.00030 0.00000 -0.00026 -0.00026 1.83057 R69 1.83302 -0.00023 0.00002 0.00036 0.00037 1.83339 R70 1.92405 -0.00006 0.00003 0.00106 0.00109 1.92514 R71 1.92673 -0.00011 0.00005 0.00158 0.00163 1.92836 A1 1.92738 -0.00087 -0.00005 -0.00132 -0.00123 1.92615 A2 1.95486 0.00011 -0.00038 -0.01269 -0.01336 1.94150 A3 1.91960 -0.00078 0.00018 0.00597 0.00621 1.92581 A4 1.85594 0.00088 0.00036 0.01011 0.01060 1.86654 A5 1.90647 0.00051 -0.00010 -0.00254 -0.00271 1.90376 A6 1.89801 0.00023 -0.00000 0.00063 0.00069 1.89870 A7 1.92037 0.00098 -0.00027 -0.01377 -0.01436 1.90601 A8 1.94067 -0.00064 -0.00004 0.00102 0.00114 1.94181 A9 1.88100 0.00002 -0.00006 -0.00111 -0.00106 1.87994 A10 1.93974 -0.00021 0.00023 0.00756 0.00791 1.94765 A11 1.93337 -0.00069 0.00019 0.00756 0.00775 1.94113 A12 1.84676 0.00050 -0.00005 -0.00076 -0.00092 1.84584 A13 2.02899 -0.00103 -0.00020 -0.00959 -0.00979 2.01920 A14 1.92640 -0.00085 -0.00011 -0.00151 -0.00181 1.92460 A15 1.98535 0.00010 0.00009 0.00346 0.00362 1.98896 A16 1.86838 0.00004 0.00010 0.00157 0.00169 1.87007 A17 1.92463 0.00097 -0.00017 -0.00554 -0.00561 1.91902 A18 1.89517 -0.00020 0.00011 0.00308 0.00321 1.89838 A19 1.85992 -0.00009 0.00000 -0.00069 -0.00073 1.85920 A20 2.00137 -0.00036 -0.00014 -0.00416 -0.00419 1.99718 A21 1.94259 -0.00021 -0.00004 -0.00348 -0.00374 1.93885 A22 1.86623 -0.00016 0.00004 -0.00102 -0.00095 1.86527 A23 1.98938 0.00134 -0.00022 0.00491 0.00478 1.99416 A24 1.79309 -0.00078 0.00016 -0.00486 -0.00478 1.78831 A25 1.85387 0.00005 0.00028 0.00944 0.00976 1.86363 A26 1.88558 -0.00043 0.00015 0.00535 0.00550 1.89108 A27 1.84690 0.00037 -0.00016 -0.00221 -0.00237 1.84453 A28 1.89562 0.00177 -0.00016 -0.00581 -0.00595 1.88968 A29 1.92971 -0.00090 0.00015 0.00425 0.00440 1.93411 A30 1.92498 -0.00041 -0.00003 -0.00262 -0.00275 1.92223 A31 1.90332 0.00056 -0.00007 -0.00272 -0.00276 1.90056 A32 1.96001 -0.00130 0.00025 0.00847 0.00873 1.96874 A33 1.96486 0.00056 0.00010 0.00287 0.00283 1.96769 A34 1.90917 0.00007 -0.00011 -0.00372 -0.00379 1.90538 A35 1.90016 -0.00045 0.00002 0.00041 0.00048 1.90064 A36 1.90941 -0.00030 0.00005 0.00122 0.00131 1.91072 A37 1.91566 0.00011 -0.00009 -0.00172 -0.00175 1.91391 A38 1.86170 -0.00001 0.00002 0.00080 0.00080 1.86250 A39 1.87128 0.00072 -0.00002 -0.00021 -0.00023 1.87105 A40 1.89787 -0.00042 -0.00004 -0.00169 -0.00172 1.89615 A41 1.83020 -0.00030 -0.00006 -0.00343 -0.00350 1.82670 A42 2.13957 0.00662 -0.00040 -0.00965 -0.01004 2.12953 A43 1.90486 -0.00007 0.00027 0.00224 0.00242 1.90728 A44 1.92720 -0.00132 0.00017 0.00603 0.00625 1.93345 A45 1.87961 0.00022 -0.00016 -0.00273 -0.00287 1.87675 A46 1.98434 0.00129 -0.00032 -0.00703 -0.00730 1.97704 A47 1.90087 -0.00013 0.00005 0.00350 0.00354 1.90441 A48 1.86369 -0.00002 -0.00001 -0.00198 -0.00200 1.86168 A49 2.05459 0.00007 -0.00025 -0.00916 -0.00966 2.04493 A50 1.90443 0.00074 -0.00015 -0.00711 -0.00730 1.89714 A51 1.94667 0.00055 -0.00011 -0.00185 -0.00193 1.94474 A52 1.87892 -0.00093 0.00027 0.00819 0.00845 1.88737 A53 1.94817 -0.00102 0.00017 0.00573 0.00590 1.95407 A54 1.86432 0.00089 -0.00016 -0.00315 -0.00329 1.86103 A55 1.91823 -0.00021 -0.00001 -0.00177 -0.00178 1.91645 A56 1.84727 -0.00177 0.00097 0.03184 0.03582 1.88309 A57 1.97887 -0.00005 -0.00009 -0.00149 -0.00014 1.97872 A58 1.89160 0.00235 -0.00041 -0.00728 -0.00883 1.88277 A59 1.92864 0.00036 0.00004 -0.00825 -0.01657 1.91207 A60 1.85088 0.00069 -0.00068 -0.02076 -0.01858 1.83230 A61 1.95889 -0.00152 0.00017 0.00601 0.00853 1.96742 A62 1.90045 -0.00066 -0.00009 -0.00299 -0.00307 1.89738 A63 1.91208 0.00049 -0.00001 0.00047 0.00046 1.91253 A64 1.84785 0.00007 -0.00002 -0.00062 -0.00064 1.84721 A65 1.94098 0.00097 -0.00033 -0.01157 -0.01205 1.92892 A66 1.98193 -0.00087 0.00035 0.01127 0.01168 1.99361 A67 1.81033 0.00010 -0.00001 0.00032 0.00037 1.81070 A68 1.95336 -0.00032 0.00019 0.00512 0.00536 1.95872 A69 1.88870 -0.00001 0.00009 0.00351 0.00364 1.89234 A70 1.87959 0.00019 -0.00031 -0.00931 -0.00964 1.86995 A71 1.90606 -0.00071 0.00017 0.00543 0.00558 1.91164 A72 1.89623 0.00031 -0.00011 -0.00260 -0.00269 1.89354 A73 1.88539 0.00035 0.00011 0.00287 0.00298 1.88837 A74 2.00686 0.00070 -0.00007 0.00067 0.00062 2.00747 A75 1.88999 -0.00000 -0.00019 -0.00809 -0.00828 1.88171 A76 1.87579 -0.00065 0.00009 0.00183 0.00192 1.87771 A77 1.81548 -0.00022 -0.00002 -0.00066 -0.00068 1.81480 A78 2.13667 -0.00029 -0.00048 -0.02509 -0.04446 2.09221 A79 1.87045 0.00054 0.00015 0.00438 0.00109 1.87154 A80 1.94884 0.00052 0.00019 0.00910 0.01117 1.96001 A81 1.86682 -0.00040 -0.00031 -0.01389 -0.01395 1.85287 A82 1.96249 -0.00159 -0.00003 -0.00159 -0.00017 1.96233 A83 1.92395 -0.00002 0.00014 0.00401 0.00454 1.92849 A84 1.88916 0.00097 -0.00015 -0.00255 -0.00330 1.88587 A85 1.91856 0.00040 -0.00002 -0.00251 -0.00266 1.91590 A86 1.97803 -0.00005 0.00002 0.00106 0.00110 1.97913 A87 1.90961 -0.00042 0.00015 0.00509 0.00525 1.91485 A88 1.86477 -0.00016 -0.00023 -0.00733 -0.00754 1.85723 A89 1.88035 0.00002 0.00014 0.00489 0.00507 1.88542 A90 1.90974 0.00022 -0.00005 -0.00124 -0.00131 1.90844 A91 1.89405 -0.00042 -0.00009 -0.00385 -0.00395 1.89010 A92 1.91880 0.00097 0.00015 0.00592 0.00606 1.92487 A93 1.89270 -0.00111 -0.00001 -0.00197 -0.00199 1.89071 A94 1.94665 -0.00026 -0.00005 -0.00048 -0.00052 1.94613 A95 1.94572 0.00069 -0.00004 -0.00084 -0.00089 1.94482 A96 1.86526 0.00013 0.00005 0.00141 0.00145 1.86671 A97 1.91318 -0.00037 -0.00006 -0.00125 -0.00132 1.91185 A98 1.91289 0.00137 -0.00018 -0.00512 -0.00530 1.90759 A99 1.85650 -0.00030 -0.00010 -0.00367 -0.00379 1.85271 A100 2.07147 -0.00080 0.00047 0.00992 0.00114 2.07262 A101 1.89659 -0.00045 -0.00083 -0.03262 -0.03122 1.86537 A102 1.83991 0.00088 0.00067 0.03133 0.03486 1.87478 A103 1.91822 0.00026 -0.00017 -0.00823 -0.00374 1.91448 A104 1.85542 -0.00041 -0.00004 -0.00041 0.00018 1.85560 A105 1.87100 0.00070 -0.00008 0.00275 0.00115 1.87215 A106 1.90342 0.00035 0.00026 0.01099 0.00987 1.91329 A107 1.87928 -0.00029 0.00006 0.00015 0.00153 1.88080 A108 1.89392 -0.00020 -0.00003 -0.00113 -0.00167 1.89225 A109 1.95013 0.00030 -0.00002 -0.00060 0.00038 1.95051 A110 1.92160 -0.00056 -0.00001 -0.00276 -0.00307 1.91853 A111 1.91418 0.00039 -0.00025 -0.00647 -0.00695 1.90723 A112 1.82221 0.00054 -0.00013 -0.00413 -0.00426 1.81795 A113 1.88827 0.00053 -0.00004 -0.00142 -0.00146 1.88681 A114 1.88146 0.00028 -0.00002 -0.00061 -0.00063 1.88083 A115 1.99325 0.00053 0.00048 0.01803 0.01175 2.00500 A116 1.96791 -0.00119 -0.00020 -0.01059 -0.00773 1.96018 A117 1.87667 0.00062 -0.00014 -0.00346 -0.00286 1.87381 A118 1.86020 0.00021 -0.00010 -0.00323 -0.00207 1.85813 A119 1.86261 -0.00072 0.00015 0.00404 0.00709 1.86971 A120 1.89897 0.00058 -0.00019 -0.00486 -0.00626 1.89270 A121 1.95653 0.00015 -0.00004 -0.00024 -0.00029 1.95624 A122 1.85705 0.00046 0.00017 0.00615 0.00634 1.86338 A123 1.90734 -0.00061 -0.00021 -0.00982 -0.01002 1.89731 A124 1.99086 -0.00022 -0.00016 -0.00468 -0.00484 1.98602 A125 1.88857 0.00015 0.00010 0.00354 0.00363 1.89220 A126 1.86008 0.00003 0.00014 0.00478 0.00494 1.86501 A127 1.85884 0.00080 -0.00015 -0.00388 -0.00403 1.85481 A128 1.88604 -0.00018 -0.00003 -0.00156 -0.00159 1.88445 A129 1.91513 0.00023 -0.00006 -0.00225 -0.00233 1.91280 A130 1.91608 0.00041 -0.00021 -0.00653 -0.00675 1.90933 A131 1.85972 -0.00022 -0.00012 -0.00486 -0.00502 1.85470 D1 -3.04370 -0.00035 -0.00140 -0.04439 -0.04573 -3.08944 D2 1.08270 -0.00033 -0.00147 -0.04503 -0.04650 1.03620 D3 -0.93389 -0.00060 -0.00136 -0.04402 -0.04539 -0.97928 D4 -0.97873 0.00026 -0.00123 -0.04071 -0.04180 -1.02053 D5 -3.13552 0.00027 -0.00130 -0.04134 -0.04256 3.10511 D6 1.13109 0.00001 -0.00119 -0.04033 -0.04146 1.08963 D7 1.13406 0.00008 -0.00136 -0.04425 -0.04559 1.08847 D8 -1.02272 0.00010 -0.00144 -0.04488 -0.04635 -1.06907 D9 -3.03931 -0.00017 -0.00132 -0.04388 -0.04525 -3.08455 D10 -1.66779 0.00037 -0.00155 -0.05849 -0.06015 -1.72795 D11 2.49087 0.00019 -0.00128 -0.04862 -0.04979 2.44108 D12 0.44545 -0.00082 -0.00142 -0.05356 -0.05498 0.39047 D13 0.95361 -0.00091 0.00101 0.02489 0.02583 0.97943 D14 3.12757 -0.00021 0.00076 0.01895 0.01968 -3.13593 D15 -1.10594 -0.00023 0.00088 0.02111 0.02199 -1.08395 D16 3.06053 -0.00134 0.00095 0.02241 0.02330 3.08383 D17 -1.04869 -0.00065 0.00071 0.01648 0.01716 -1.03153 D18 1.00098 -0.00066 0.00083 0.01864 0.01946 1.02045 D19 -1.17161 -0.00015 0.00103 0.02517 0.02619 -1.14542 D20 1.00235 0.00054 0.00078 0.01923 0.02005 1.02240 D21 3.05203 0.00053 0.00090 0.02139 0.02235 3.07438 D22 -2.98470 0.00121 -0.00002 0.03071 0.03065 -2.95405 D23 1.00795 -0.00018 0.00046 0.03081 0.03118 1.03913 D24 -1.00960 -0.00004 0.00012 0.02195 0.02205 -0.98756 D25 -0.82737 0.00093 -0.00010 0.02754 0.02741 -0.79997 D26 -3.11791 -0.00045 0.00038 0.02764 0.02794 -3.08997 D27 1.14772 -0.00031 0.00004 0.01877 0.01881 1.16653 D28 1.22042 0.00099 0.00010 0.03611 0.03628 1.25670 D29 -1.07011 -0.00039 0.00058 0.03620 0.03681 -1.03330 D30 -3.08766 -0.00025 0.00025 0.02734 0.02768 -3.05998 D31 1.76411 0.00061 0.00303 0.12905 0.13196 1.89608 D32 -0.38158 -0.00005 0.00324 0.14067 0.14401 -0.23757 D33 -2.48144 0.00060 0.00291 0.12782 0.13075 -2.35068 D34 -1.20011 -0.00092 0.00077 0.05754 0.05828 -1.14183 D35 3.01642 -0.00153 0.00097 0.06472 0.06571 3.08213 D36 0.85847 -0.00051 0.00067 0.05524 0.05591 0.91438 D37 -0.96381 0.00020 0.00005 0.00634 0.00646 -0.95735 D38 1.16288 0.00024 0.00011 0.00720 0.00734 1.17022 D39 -3.09210 0.00001 0.00008 0.00633 0.00647 -3.08564 D40 3.11104 -0.00003 0.00014 0.00705 0.00720 3.11824 D41 -1.04545 0.00001 0.00020 0.00790 0.00808 -1.03737 D42 0.98275 -0.00021 0.00017 0.00703 0.00721 0.98996 D43 1.07922 -0.00035 0.00016 0.00919 0.00936 1.08858 D44 -3.07727 -0.00031 0.00022 0.01005 0.01024 -3.06703 D45 -1.04908 -0.00054 0.00020 0.00918 0.00937 -1.03971 D46 0.90167 0.00002 -0.00001 0.00161 0.00166 0.90333 D47 -1.06834 0.00021 0.00010 0.00650 0.00665 -1.06168 D48 3.07659 -0.00026 -0.00022 -0.00216 -0.00244 3.07415 D49 1.10658 -0.00007 -0.00012 0.00273 0.00255 1.10913 D50 -1.15290 -0.00003 -0.00018 -0.00183 -0.00200 -1.15490 D51 -3.12290 0.00016 -0.00008 0.00306 0.00299 -3.11992 D52 -0.59242 -0.00039 0.00025 -0.04387 -0.04354 -0.63596 D53 1.67533 0.00025 -0.00015 -0.04820 -0.04841 1.62692 D54 -2.61025 0.00045 0.00017 -0.03769 -0.03753 -2.64778 D55 -1.00340 0.00034 0.00053 -0.00061 0.00001 -1.00339 D56 3.08643 -0.00034 0.00063 0.00257 0.00325 3.08968 D57 1.05764 0.00027 0.00065 0.00325 0.00393 1.06157 D58 2.98310 -0.00017 0.00097 0.00410 0.00513 2.98823 D59 0.78975 -0.00086 0.00107 0.00729 0.00837 0.79812 D60 -1.23904 -0.00024 0.00109 0.00796 0.00905 -1.22999 D61 1.02175 0.00007 0.00072 0.00183 0.00256 1.02431 D62 -1.17160 -0.00061 0.00082 0.00501 0.00580 -1.16581 D63 3.08279 0.00000 0.00084 0.00568 0.00648 3.08927 D64 -2.76026 -0.00074 -0.00063 -0.01515 -0.01577 -2.77603 D65 -0.71323 0.00136 -0.00093 -0.02460 -0.02549 -0.73872 D66 1.44679 -0.00016 -0.00069 -0.01754 -0.01822 1.42858 D67 1.62303 0.00053 0.00026 0.00095 0.00123 1.62425 D68 -0.53737 0.00093 0.00022 -0.00006 0.00017 -0.53721 D69 -2.64304 0.00146 0.00013 -0.00206 -0.00194 -2.64498 D70 -0.39361 -0.00071 0.00056 0.00836 0.00892 -0.38469 D71 -2.55401 -0.00031 0.00052 0.00735 0.00786 -2.54615 D72 1.62351 0.00023 0.00043 0.00535 0.00575 1.62926 D73 -2.52044 -0.00024 0.00050 0.00787 0.00840 -2.51204 D74 1.60234 0.00016 0.00047 0.00686 0.00734 1.60968 D75 -0.50332 0.00069 0.00038 0.00486 0.00523 -0.49809 D76 0.98708 0.00048 -0.00077 -0.01906 -0.01986 0.96722 D77 -3.13619 -0.00037 -0.00057 -0.01451 -0.01509 3.13191 D78 -1.06057 0.00033 -0.00076 -0.01904 -0.01980 -1.08038 D79 -1.13948 0.00023 -0.00074 -0.01712 -0.01786 -1.15734 D80 1.02044 -0.00062 -0.00054 -0.01256 -0.01309 1.00735 D81 3.09606 0.00008 -0.00073 -0.01710 -0.01781 3.07825 D82 3.10656 0.00035 -0.00074 -0.01781 -0.01857 3.08799 D83 -1.01670 -0.00050 -0.00054 -0.01325 -0.01380 -1.03050 D84 1.05891 0.00020 -0.00073 -0.01779 -0.01852 1.04040 D85 2.65292 -0.00014 -0.00160 -0.03164 -0.02951 2.62341 D86 -1.51341 -0.00092 -0.00095 -0.02117 -0.02559 -1.53900 D87 0.67379 -0.00114 -0.00111 -0.01997 -0.02135 0.65244 D88 2.95840 0.00017 -0.00060 -0.02936 -0.02999 2.92841 D89 0.94499 0.00018 -0.00052 -0.02721 -0.02777 0.91722 D90 0.81066 0.00032 -0.00085 -0.03178 -0.03260 0.77807 D91 -1.20275 0.00033 -0.00077 -0.02964 -0.03037 -1.23312 D92 -1.28609 -0.00028 -0.00071 -0.03055 -0.03127 -1.31736 D93 2.98368 -0.00027 -0.00063 -0.02841 -0.02904 2.95464 D94 1.06569 -0.00089 0.00086 0.03306 0.03385 1.09954 D95 -1.15615 -0.00055 0.00060 0.02658 0.02719 -1.12896 D96 3.09199 -0.00040 0.00080 0.03198 0.03276 3.12475 D97 1.14328 -0.00015 -0.00018 0.00109 0.00090 1.14418 D98 -2.93853 0.00045 -0.00022 0.00382 0.00360 -2.93493 D99 -0.90871 0.00004 -0.00011 0.00614 0.00604 -0.90267 D100 -2.98040 0.00037 -0.00031 -0.00240 -0.00272 -2.98312 D101 -0.77902 0.00098 -0.00035 0.00033 -0.00002 -0.77904 D102 1.25080 0.00057 -0.00024 0.00266 0.00241 1.25321 D103 -0.88320 0.00009 -0.00033 -0.00323 -0.00358 -0.88677 D104 1.31818 0.00070 -0.00037 -0.00050 -0.00088 1.31731 D105 -2.93518 0.00028 -0.00026 0.00182 0.00156 -2.93362 D106 2.60092 0.00063 -0.00041 -0.00714 -0.00756 2.59336 D107 0.46547 0.00002 -0.00025 -0.00073 -0.00096 0.46450 D108 -1.59977 -0.00032 -0.00015 0.00076 0.00060 -1.59918 D109 1.63215 -0.00140 -0.00534 -0.26590 -0.27059 1.36156 D110 -0.51683 -0.00044 -0.00584 -0.27939 -0.28324 -0.80007 D111 -2.64382 0.00077 -0.00565 -0.26912 -0.27323 -2.91705 D112 -0.94528 0.00183 0.00058 0.04553 0.04601 -0.89926 D113 1.21102 0.00055 0.00077 0.05230 0.05374 1.26476 D114 -3.00841 0.00178 0.00050 0.04576 0.04731 -2.96109 D115 1.12522 -0.00020 0.00177 0.07939 0.07997 1.20519 D116 -3.00166 -0.00148 0.00196 0.08616 0.08769 -2.91398 D117 -0.93790 -0.00025 0.00170 0.07961 0.08126 -0.85664 D118 -3.09592 -0.00008 0.00106 0.05169 0.05124 -3.04468 D119 -0.93962 -0.00136 0.00124 0.05846 0.05896 -0.88066 D120 1.12414 -0.00013 0.00098 0.05191 0.05254 1.17667 D121 -0.22455 0.00033 -0.00047 -0.02430 -0.02473 -0.24928 D122 1.86065 0.00038 -0.00077 -0.03469 -0.03544 1.82521 D123 -2.28611 0.00032 -0.00071 -0.03182 -0.03249 -2.31860 D124 2.01275 -0.00032 -0.00012 -0.01440 -0.01452 1.99822 D125 -2.18523 -0.00027 -0.00042 -0.02479 -0.02523 -2.21047 D126 -0.04881 -0.00033 -0.00036 -0.02192 -0.02228 -0.07110 D127 -2.20208 -0.00029 -0.00033 -0.02058 -0.02088 -2.22296 D128 -0.11688 -0.00024 -0.00063 -0.03097 -0.03159 -0.14847 D129 2.01954 -0.00029 -0.00057 -0.02810 -0.02864 1.99090 D130 -0.97229 0.00011 0.00022 -0.00536 -0.00515 -0.97744 D131 1.16104 0.00013 0.00020 -0.00472 -0.00455 1.15649 D132 -3.08857 0.00019 0.00033 -0.00089 -0.00058 -3.08915 D133 3.09553 -0.00021 0.00023 -0.00320 -0.00294 3.09259 D134 -1.05433 -0.00019 0.00021 -0.00257 -0.00234 -1.05666 D135 0.97925 -0.00014 0.00034 0.00127 0.00163 0.98088 D136 1.02177 -0.00013 0.00021 -0.00460 -0.00439 1.01738 D137 -3.12808 -0.00011 0.00018 -0.00397 -0.00379 -3.13187 D138 -1.09451 -0.00005 0.00031 -0.00013 0.00018 -1.09433 D139 -0.80223 0.00037 0.00006 0.00549 0.00560 -0.79663 D140 -2.95530 0.00029 0.00020 0.01034 0.01057 -2.94473 D141 1.27734 0.00010 0.00030 0.01310 0.01344 1.29078 D142 -2.93857 0.00002 0.00011 0.00422 0.00436 -2.93421 D143 1.19155 -0.00006 0.00025 0.00908 0.00933 1.20088 D144 -0.85900 -0.00025 0.00036 0.01184 0.01220 -0.84680 D145 1.24685 0.00039 0.00017 0.00735 0.00754 1.25440 D146 -0.90621 0.00031 0.00032 0.01221 0.01251 -0.89370 D147 -2.95676 0.00013 0.00042 0.01497 0.01538 -2.94138 D148 2.91801 0.00009 0.00009 -0.00378 -0.00369 2.91432 D149 -1.33374 0.00030 -0.00017 -0.01186 -0.01203 -1.34576 D150 -1.22355 -0.00011 0.00018 0.00179 0.00196 -1.22159 D151 0.80788 0.00010 -0.00008 -0.00630 -0.00637 0.80151 D152 0.88202 -0.00013 -0.00003 -0.00678 -0.00682 0.87520 D153 2.91345 0.00008 -0.00029 -0.01486 -0.01515 2.89830 D154 -0.04404 0.00154 0.00687 0.34051 0.34372 0.29968 D155 2.16342 0.00085 0.00626 0.30676 0.31126 2.47468 D156 -2.11887 0.00188 0.00614 0.31058 0.31489 -1.80398 D157 -1.15894 0.00038 0.00158 0.06750 0.07130 -1.08764 D158 3.00512 -0.00001 0.00142 0.06171 0.06407 3.06919 D159 0.93442 -0.00021 0.00170 0.06993 0.07238 1.00680 D160 2.97637 0.00036 0.00125 0.05404 0.05658 3.03294 D161 0.85724 -0.00003 0.00109 0.04825 0.04935 0.90659 D162 -1.21346 -0.00023 0.00138 0.05647 0.05766 -1.15580 D163 0.86667 0.00020 0.00137 0.05556 0.05771 0.92438 D164 -1.25246 -0.00019 0.00121 0.04977 0.05049 -1.20197 D165 2.96003 -0.00039 0.00149 0.05799 0.05880 3.01882 D166 -2.59982 -0.00059 0.00014 -0.00411 -0.00299 -2.60281 D167 -0.49654 -0.00063 0.00044 0.00692 0.00636 -0.49018 D168 1.63301 -0.00101 0.00049 0.00918 0.00969 1.64270 D169 1.14364 -0.00028 0.00038 0.01411 0.01453 1.15818 D170 -3.02380 0.00008 0.00020 0.00659 0.00673 -3.01707 D171 -0.99270 0.00013 0.00022 0.00772 0.00796 -0.98474 D172 3.02107 0.00075 -0.00028 -0.01236 -0.01264 3.00843 D173 0.90478 -0.00002 -0.00037 -0.01687 -0.01724 0.88754 D174 -1.17878 -0.00047 -0.00037 -0.01776 -0.01813 -1.19691 D175 -0.00134 -0.00123 -0.00328 -0.18076 -0.18502 -0.18636 D176 -2.12816 -0.00099 -0.00336 -0.18200 -0.18517 -2.31333 D177 2.06184 -0.00140 -0.00290 -0.16725 -0.17096 1.89088 D178 -2.19845 -0.00018 -0.00235 -0.13516 -0.13878 -2.33723 D179 1.95791 0.00006 -0.00243 -0.13640 -0.13893 1.81898 D180 -0.13528 -0.00034 -0.00197 -0.12165 -0.12472 -0.25999 D181 2.06542 -0.00091 -0.00215 -0.13406 -0.13837 1.92705 D182 -0.06140 -0.00067 -0.00223 -0.13530 -0.13852 -0.19992 D183 -2.15459 -0.00107 -0.00177 -0.12055 -0.12430 -2.27889 D184 0.97020 0.00073 0.00100 0.05344 0.05752 1.02772 D185 -3.12548 0.00087 0.00089 0.05174 0.05571 -3.06977 D186 -1.12343 0.00085 0.00104 0.05575 0.05985 -1.06358 D187 -3.01977 -0.00046 0.00084 0.03467 0.03283 -2.98694 D188 -0.83227 -0.00032 0.00073 0.03297 0.03102 -0.80125 D189 1.16978 -0.00034 0.00088 0.03698 0.03516 1.20494 D190 -1.01033 -0.00043 0.00066 0.03148 0.03176 -0.97857 D191 1.17718 -0.00028 0.00055 0.02977 0.02994 1.20712 D192 -3.10396 -0.00030 0.00070 0.03378 0.03408 -3.06988 D193 0.60009 0.00037 -0.00041 -0.00268 -0.00522 0.59487 D194 2.78506 -0.00065 -0.00042 -0.00652 -0.00878 2.77628 D195 -1.47108 -0.00023 -0.00061 -0.01171 -0.01358 -1.48466 D196 2.67555 0.00042 -0.00019 0.00425 0.00336 2.67891 D197 -1.42267 -0.00060 -0.00019 0.00040 -0.00020 -1.42287 D198 0.60438 -0.00018 -0.00039 -0.00479 -0.00500 0.59938 D199 -1.47609 0.00073 -0.00052 -0.00635 -0.00736 -1.48345 D200 0.70888 -0.00029 -0.00053 -0.01019 -0.01092 0.69796 D201 2.73593 0.00013 -0.00072 -0.01538 -0.01572 2.72021 D202 -2.75662 -0.00005 0.00171 0.06940 0.07102 -2.68560 D203 1.43684 -0.00047 0.00136 0.05614 0.05763 1.49447 D204 -0.69896 -0.00023 0.00156 0.06457 0.06609 -0.63287 D205 -1.20442 -0.00015 -0.00042 -0.01291 -0.01595 -1.22037 D206 2.87844 -0.00019 -0.00082 -0.02642 -0.02421 2.85423 D207 0.87587 0.00026 -0.00086 -0.02711 -0.02837 0.84750 D208 3.10070 0.00049 0.00015 0.01217 0.01233 3.11304 D209 1.06240 0.00039 0.00046 0.02318 0.02363 1.08602 D210 0.98874 -0.00007 0.00007 0.00769 0.00777 0.99651 D211 -1.04957 -0.00017 0.00038 0.01869 0.01907 -1.03050 D212 -1.07794 -0.00007 -0.00007 0.00214 0.00208 -1.07586 D213 -3.11624 -0.00017 0.00024 0.01315 0.01337 -3.10287 Item Value Threshold Converged? Maximum Force 0.006622 0.002500 NO RMS Force 0.000748 0.001667 YES Maximum Displacement 0.751178 0.010000 NO RMS Displacement 0.150165 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224543 -0.833665 -0.204937 2 6 0 -0.107192 -0.159116 0.154185 3 8 0 2.251941 -0.418868 0.698884 4 6 0 1.120971 -2.371546 -0.093941 5 6 0 -1.210337 -0.681183 -0.787684 6 8 0 0.002022 1.270493 0.098113 7 6 0 3.090326 0.587493 0.236653 8 6 0 -0.018491 -2.891309 -0.974276 9 7 0 2.365950 -3.077564 -0.417798 10 8 0 -2.442698 0.044818 -0.716159 11 6 0 -1.368099 -2.213912 -0.663682 12 8 0 3.811566 0.014326 -0.877397 13 6 0 4.076905 0.961511 1.376885 14 6 0 -2.949995 0.581665 0.537405 15 7 0 -2.471384 -2.696524 -1.513826 16 6 0 5.032759 0.635974 -1.247570 17 6 0 5.358837 0.132099 1.210591 18 8 0 3.493412 0.778421 2.640431 19 8 0 -3.690410 1.719121 0.245697 20 6 0 -3.820955 -0.412017 1.316882 21 6 0 6.069041 0.540431 -0.085762 22 6 0 4.876230 2.070452 -1.769186 23 7 0 6.165770 0.270764 2.432016 24 6 0 -5.023392 1.591515 -0.269663 25 6 0 -4.882131 -0.935262 0.353646 26 8 0 -3.054954 -1.458392 1.901079 27 8 0 7.087188 -0.435302 -0.312704 28 8 0 3.967972 2.051141 -2.861845 29 6 0 -5.762871 0.219371 -0.114978 30 6 0 -5.860067 2.706211 0.376584 31 8 0 -5.641923 -1.937799 1.042333 32 8 0 -6.376773 -0.208181 -1.336408 33 7 0 -5.324662 4.035539 0.084104 34 1 0 1.521063 -0.571942 -1.230453 35 1 0 -0.332030 -0.400194 1.201653 36 1 0 0.892479 -2.606025 0.955136 37 1 0 -0.873243 -0.477686 -1.820292 38 1 0 -0.491717 1.584511 -0.676113 39 1 0 2.510626 1.442993 -0.119499 40 1 0 0.238976 -2.728644 -2.032206 41 1 0 -0.108972 -3.974788 -0.834850 42 1 0 3.105884 -2.656495 0.142734 43 1 0 2.620470 -2.864353 -1.384358 44 1 0 -1.649537 -2.433539 0.370118 45 1 0 4.367498 2.024729 1.247406 46 1 0 -2.101278 0.939241 1.115024 47 1 0 -2.420437 -3.714231 -1.569874 48 1 0 -2.341188 -2.358084 -2.468105 49 1 0 5.392390 0.026114 -2.083170 50 1 0 5.075351 -0.920150 1.119595 51 1 0 4.245317 0.532886 3.214370 52 1 0 -4.289287 0.163691 2.131009 53 1 0 6.538395 1.528505 0.077711 54 1 0 4.524707 2.732769 -0.964252 55 1 0 5.869210 2.437718 -2.077167 56 1 0 6.904210 -0.430806 2.433974 57 1 0 6.635735 1.178148 2.425065 58 1 0 -4.980377 1.799760 -1.350284 59 1 0 -4.376956 -1.390178 -0.503091 60 1 0 -3.660047 -2.222712 1.906116 61 1 0 7.625695 -0.140060 -1.063606 62 1 0 3.780561 2.970230 -3.106975 63 1 0 -6.549588 0.354073 0.641196 64 1 0 -6.905517 2.559985 0.035879 65 1 0 -5.856935 2.562774 1.465578 66 1 0 -5.993211 -2.528693 0.359827 67 1 0 -7.126616 0.380482 -1.516610 68 1 0 -5.921507 4.744818 0.506629 69 1 0 -5.355083 4.199155 -0.922676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2432471 0.0548723 0.0514470 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3974.3466288287 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.88390379 A.U. after 12 cycles Convg = 0.3918D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009500743 RMS 0.001212312 Step number 22 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 9.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00174 0.00241 0.00245 0.00366 Eigenvalues --- 0.00468 0.00488 0.00534 0.00654 0.00688 Eigenvalues --- 0.00722 0.00779 0.00838 0.00855 0.00926 Eigenvalues --- 0.01024 0.01265 0.01299 0.01303 0.01321 Eigenvalues --- 0.01347 0.01365 0.01424 0.01608 0.01900 Eigenvalues --- 0.02064 0.02576 0.02750 0.02898 0.03058 Eigenvalues --- 0.03273 0.03354 0.03753 0.03880 0.04159 Eigenvalues --- 0.04191 0.04300 0.04424 0.04436 0.04476 Eigenvalues --- 0.04518 0.04536 0.04582 0.04615 0.04645 Eigenvalues --- 0.04743 0.04797 0.04835 0.04864 0.04897 Eigenvalues --- 0.04934 0.05042 0.05156 0.05218 0.05239 Eigenvalues --- 0.05269 0.05468 0.05519 0.05561 0.05624 Eigenvalues --- 0.05720 0.05766 0.05831 0.05958 0.05992 Eigenvalues --- 0.06260 0.06452 0.06628 0.06663 0.06737 Eigenvalues --- 0.06779 0.06866 0.07082 0.07204 0.07245 Eigenvalues --- 0.07430 0.07496 0.07889 0.08342 0.08738 Eigenvalues --- 0.09186 0.09314 0.10020 0.10331 0.10607 Eigenvalues --- 0.11101 0.11399 0.11787 0.12498 0.12966 Eigenvalues --- 0.13377 0.13528 0.13746 0.14806 0.15699 Eigenvalues --- 0.15877 0.15978 0.15995 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16008 0.16020 0.16028 Eigenvalues --- 0.16035 0.16054 0.16110 0.16171 0.16295 Eigenvalues --- 0.16335 0.17329 0.17455 0.17658 0.18039 Eigenvalues --- 0.18232 0.18801 0.18940 0.19593 0.19811 Eigenvalues --- 0.20026 0.20341 0.20715 0.21469 0.21983 Eigenvalues --- 0.22605 0.22957 0.24432 0.25292 0.25600 Eigenvalues --- 0.25915 0.26048 0.26536 0.26584 0.26993 Eigenvalues --- 0.27052 0.27269 0.27331 0.27377 0.27741 Eigenvalues --- 0.28325 0.28344 0.30122 0.32586 0.33860 Eigenvalues --- 0.33951 0.34105 0.34182 0.34269 0.34299 Eigenvalues --- 0.34326 0.34336 0.34354 0.34387 0.34417 Eigenvalues --- 0.34423 0.34449 0.34456 0.34517 0.34560 Eigenvalues --- 0.34651 0.34722 0.34807 0.35195 0.35328 Eigenvalues --- 0.35414 0.35721 0.35910 0.36004 0.36182 Eigenvalues --- 0.36935 0.37473 0.37895 0.38679 0.39237 Eigenvalues --- 0.40551 0.40643 0.41006 0.41129 0.41338 Eigenvalues --- 0.41715 0.42017 0.42274 0.43182 0.43903 Eigenvalues --- 0.43928 0.43952 0.44017 0.44080 0.44100 Eigenvalues --- 0.44188 0.44212 0.50412 0.51207 0.51403 Eigenvalues --- 0.51426 0.51494 0.51661 0.51752 0.52245 Eigenvalues --- 0.749441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.703 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.88211 0.11789 Cosine: 0.703 > 0.500 Length: 1.384 GDIIS step was calculated using 2 of the last 22 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.14381683 RMS(Int)= 0.01297904 Iteration 2 RMS(Cart)= 0.04512124 RMS(Int)= 0.00149946 Iteration 3 RMS(Cart)= 0.00176392 RMS(Int)= 0.00137472 Iteration 4 RMS(Cart)= 0.00000468 RMS(Int)= 0.00137472 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00137472 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90152 -0.00078 0.00004 0.00120 0.00120 2.90272 R2 2.70204 0.00315 0.00018 -0.00081 -0.00063 2.70141 R3 2.92030 -0.00155 -0.00027 0.00743 0.00715 2.92745 R4 2.07707 -0.00058 0.00007 -0.00252 -0.00245 2.07462 R5 2.91324 -0.00204 -0.00014 0.00391 0.00372 2.91697 R6 2.71151 -0.00256 0.00002 -0.00422 -0.00420 2.70732 R7 2.07514 -0.00102 -0.00016 0.00401 0.00385 2.07899 R8 2.62482 0.00159 0.00005 -0.00025 -0.00020 2.62462 R9 2.89290 0.00126 0.00006 -0.00174 -0.00164 2.89125 R10 2.77302 -0.00112 -0.00008 0.00067 0.00060 2.77362 R11 2.07677 -0.00004 -0.00001 0.00037 0.00036 2.07713 R12 2.70628 -0.00239 -0.00032 0.00439 0.00407 2.71035 R13 2.92115 -0.00244 0.00005 -0.00393 -0.00386 2.91729 R14 2.08840 -0.00061 0.00017 -0.00590 -0.00573 2.08267 R15 1.83392 0.00016 0.00002 -0.00033 -0.00031 1.83361 R16 2.73182 -0.00081 -0.00037 0.01119 0.01083 2.74265 R17 2.93569 0.00183 -0.00006 0.00213 0.00207 2.93775 R18 2.06558 0.00152 0.00004 0.00085 0.00088 2.06646 R19 2.91335 0.00101 -0.00006 0.00105 0.00103 2.91439 R20 2.08039 0.00102 0.00010 -0.00173 -0.00164 2.07875 R21 2.07143 0.00020 -0.00000 0.00046 0.00046 2.07189 R22 1.92622 0.00055 0.00003 -0.00027 -0.00024 1.92598 R23 1.93129 -0.00021 -0.00003 0.00107 0.00104 1.93233 R24 2.74952 -0.00950 -0.00114 0.01390 0.01275 2.76227 R25 2.78560 -0.00074 -0.00012 0.00068 0.00056 2.78616 R26 2.06680 0.00042 0.00003 -0.00126 -0.00124 2.06556 R27 2.68234 -0.00059 -0.00007 0.00389 0.00382 2.68616 R28 2.90239 0.00174 0.00024 -0.00748 -0.00726 2.89513 R29 2.65272 -0.00116 -0.00020 0.00725 0.00705 2.65976 R30 2.09721 -0.00036 0.00009 -0.00505 -0.00495 2.09225 R31 2.62333 0.00383 0.00097 -0.01449 -0.01519 2.60814 R32 2.89909 -0.00206 -0.00013 0.00664 0.00824 2.90733 R33 2.05436 0.00264 0.00025 -0.00469 -0.00443 2.04992 R34 1.92851 -0.00046 -0.00002 0.00001 -0.00000 1.92850 R35 1.92913 0.00011 0.00001 -0.00015 -0.00014 1.92899 R36 2.94749 -0.00057 0.00008 -0.00265 -0.00257 2.94492 R37 2.89955 -0.00172 -0.00012 0.00258 0.00246 2.90201 R38 2.06965 0.00049 0.00002 -0.00022 -0.00020 2.06945 R39 2.89792 -0.00032 -0.00017 0.00394 0.00378 2.90169 R40 2.77876 -0.00143 -0.00029 0.00754 0.00725 2.78601 R41 2.06653 0.00049 0.00010 -0.00283 -0.00273 2.06380 R42 1.84677 0.00154 0.00007 -0.00086 -0.00078 1.84599 R43 2.71142 0.00106 -0.00020 0.00289 -0.00025 2.71118 R44 2.88312 -0.00473 -0.00021 0.00355 0.00589 2.88901 R45 2.68776 -0.00359 -0.00033 0.00529 0.00497 2.69273 R46 2.08177 0.00038 0.00005 -0.00085 -0.00080 2.08097 R47 2.69919 -0.00089 -0.00013 0.00314 0.00301 2.70220 R48 2.09010 -0.00012 0.00001 -0.00068 -0.00067 2.08943 R49 2.68528 -0.00222 -0.00023 0.00505 0.00482 2.69010 R50 2.07883 0.00085 0.00014 -0.00416 -0.00402 2.07481 R51 2.08363 0.00084 0.00012 -0.00274 -0.00262 2.08101 R52 1.92483 -0.00052 -0.00007 0.00185 0.00177 1.92660 R53 1.93109 -0.00057 -0.00004 0.00074 0.00070 1.93179 R54 2.96002 -0.00046 -0.00005 -0.00172 -0.00351 2.95651 R55 2.90318 -0.00070 0.00012 -0.00180 -0.00168 2.90150 R56 2.08124 -0.00001 -0.00010 0.00206 0.00196 2.08319 R57 2.88361 -0.00038 -0.00018 0.00271 0.00429 2.88790 R58 2.71006 0.00104 -0.00016 0.00485 0.00469 2.71475 R59 2.06677 0.00123 0.00010 -0.00159 -0.00149 2.06527 R60 1.84222 -0.00030 -0.00000 -0.00033 -0.00033 1.84188 R61 1.83314 -0.00020 -0.00002 0.00051 0.00049 1.83363 R62 1.83210 -0.00050 -0.00003 0.00073 0.00070 1.83279 R63 2.70671 -0.00143 -0.00020 0.00502 0.00482 2.71153 R64 2.07773 0.00072 0.00012 -0.00310 -0.00298 2.07475 R65 2.76399 -0.00128 -0.00019 0.00345 0.00326 2.76724 R66 2.09617 0.00039 0.00004 -0.00063 -0.00060 2.09558 R67 2.07568 -0.00077 -0.00003 0.00050 0.00047 2.07615 R68 1.83057 0.00031 0.00001 0.00001 0.00002 1.83060 R69 1.83339 -0.00035 -0.00002 0.00030 0.00028 1.83367 R70 1.92514 -0.00029 -0.00005 0.00142 0.00137 1.92650 R71 1.92836 -0.00058 -0.00008 0.00209 0.00201 1.93037 A1 1.92615 -0.00048 0.00006 -0.00592 -0.00576 1.92039 A2 1.94150 0.00040 0.00067 -0.01107 -0.01052 1.93097 A3 1.92581 -0.00152 -0.00031 0.00186 0.00157 1.92738 A4 1.86654 0.00034 -0.00053 0.01671 0.01623 1.88277 A5 1.90376 0.00095 0.00014 -0.00247 -0.00241 1.90135 A6 1.89870 0.00040 -0.00003 0.00145 0.00141 1.90011 A7 1.90601 0.00184 0.00072 -0.01252 -0.01197 1.89404 A8 1.94181 -0.00081 -0.00006 -0.00101 -0.00096 1.94085 A9 1.87994 -0.00019 0.00005 -0.00230 -0.00218 1.87776 A10 1.94765 -0.00124 -0.00040 0.01176 0.01143 1.95907 A11 1.94113 -0.00116 -0.00039 0.00687 0.00646 1.94758 A12 1.84584 0.00152 0.00005 -0.00271 -0.00275 1.84309 A13 2.01920 0.00093 0.00049 -0.01438 -0.01389 2.00531 A14 1.92460 -0.00146 0.00009 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1.17667 0.00022 -0.00264 0.01901 0.01624 1.19292 D121 -0.24928 0.00079 0.00124 -0.03098 -0.02971 -0.27899 D122 1.82521 0.00128 0.00178 -0.04647 -0.04467 1.78054 D123 -2.31860 0.00105 0.00163 -0.04392 -0.04225 -2.36085 D124 1.99822 -0.00104 0.00073 -0.01419 -0.01347 1.98475 D125 -2.21047 -0.00054 0.00127 -0.02968 -0.02843 -2.23890 D126 -0.07110 -0.00078 0.00112 -0.02712 -0.02601 -0.09711 D127 -2.22296 -0.00048 0.00105 -0.02786 -0.02680 -2.24976 D128 -0.14847 0.00001 0.00159 -0.04335 -0.04176 -0.19022 D129 1.99090 -0.00022 0.00144 -0.04079 -0.03933 1.95157 D130 -0.97744 0.00032 0.00026 -0.01619 -0.01589 -0.99333 D131 1.15649 0.00030 0.00023 -0.01454 -0.01429 1.14220 D132 -3.08915 0.00028 0.00003 -0.00781 -0.00778 -3.09693 D133 3.09259 -0.00026 0.00015 -0.02239 -0.02225 3.07034 D134 -1.05666 -0.00028 0.00012 -0.02074 -0.02065 -1.07731 D135 0.98088 -0.00030 -0.00008 -0.01401 -0.01413 0.96674 D136 1.01738 -0.00006 0.00022 -0.02079 -0.02055 0.99683 D137 -3.13187 -0.00008 0.00019 -0.01914 -0.01895 3.13236 D138 -1.09433 -0.00010 -0.00001 -0.01241 -0.01244 -1.10677 D139 -0.79663 0.00088 -0.00028 0.00944 0.00922 -0.78741 D140 -2.94473 0.00076 -0.00053 0.01777 0.01726 -2.92747 D141 1.29078 0.00027 -0.00068 0.02045 0.01982 1.31060 D142 -2.93421 0.00009 -0.00022 0.00046 0.00026 -2.93394 D143 1.20088 -0.00003 -0.00047 0.00879 0.00830 1.20918 D144 -0.84680 -0.00052 -0.00061 0.01148 0.01086 -0.83594 D145 1.25440 0.00061 -0.00038 0.00839 0.00803 1.26242 D146 -0.89370 0.00048 -0.00063 0.01672 0.01606 -0.87764 D147 -2.94138 -0.00000 -0.00077 0.01940 0.01863 -2.92275 D148 2.91432 0.00018 0.00019 -0.02008 -0.01988 2.89444 D149 -1.34576 0.00071 0.00060 -0.02686 -0.02624 -1.37200 D150 -1.22159 -0.00060 -0.00010 -0.00839 -0.00850 -1.23009 D151 0.80151 -0.00008 0.00032 -0.01517 -0.01486 0.78665 D152 0.87520 -0.00015 0.00034 -0.02428 -0.02393 0.85127 D153 2.89830 0.00037 0.00076 -0.03106 -0.03029 2.86801 D154 0.29968 0.00122 -0.01729 0.35479 0.33283 0.63251 D155 2.47468 0.00074 -0.01566 0.32051 0.30317 2.77785 D156 -1.80398 0.00230 -0.01584 0.33357 0.31636 -1.48762 D157 -1.08764 0.00060 -0.00359 0.07868 0.07687 -1.01077 D158 3.06919 -0.00000 -0.00322 0.06981 0.06727 3.13646 D159 1.00680 -0.00042 -0.00364 0.07621 0.07302 1.07982 D160 3.03294 0.00099 -0.00285 0.06549 0.06377 3.09671 D161 0.90659 0.00038 -0.00248 0.05662 0.05417 0.96076 D162 -1.15580 -0.00004 -0.00290 0.06302 0.05992 -1.09588 D163 0.92438 0.00046 -0.00290 0.06577 0.06351 0.98789 D164 -1.20197 -0.00015 -0.00254 0.05690 0.05391 -1.14806 D165 3.01882 -0.00056 -0.00296 0.06330 0.05966 3.07849 D166 -2.60281 -0.00044 0.00015 -0.03793 -0.03676 -2.63957 D167 -0.49018 -0.00106 -0.00032 -0.02608 -0.02743 -0.51761 D168 1.64270 -0.00143 -0.00049 -0.02601 -0.02649 1.61621 D169 1.15818 -0.00042 -0.00073 0.01288 0.01217 1.17034 D170 -3.01707 -0.00002 -0.00034 0.00231 0.00194 -3.01512 D171 -0.98474 0.00028 -0.00040 0.00632 0.00594 -0.97880 D172 3.00843 0.00068 0.00064 -0.00012 0.00052 3.00895 D173 0.88754 0.00008 0.00087 -0.00935 -0.00848 0.87906 D174 -1.19691 -0.00047 0.00091 -0.01303 -0.01211 -1.20902 D175 -0.18636 -0.00179 0.00931 -0.23127 -0.22183 -0.40819 D176 -2.31333 -0.00100 0.00931 -0.22072 -0.21059 -2.52392 D177 1.89088 -0.00149 0.00860 -0.21143 -0.20305 1.68783 D178 -2.33723 -0.00145 0.00698 -0.18363 -0.17754 -2.51477 D179 1.81898 -0.00066 0.00699 -0.17308 -0.16630 1.65268 D180 -0.25999 -0.00115 0.00627 -0.16379 -0.15875 -0.41875 D181 1.92705 -0.00232 0.00696 -0.18901 -0.18385 1.74320 D182 -0.19992 -0.00154 0.00697 -0.17846 -0.17261 -0.37253 D183 -2.27889 -0.00203 0.00625 -0.16917 -0.16507 -2.44396 D184 1.02772 0.00120 -0.00289 0.04827 0.04874 1.07646 D185 -3.06977 0.00157 -0.00280 0.04978 0.05035 -3.01943 D186 -1.06358 0.00140 -0.00301 0.05349 0.05382 -1.00977 D187 -2.98694 -0.00101 -0.00165 0.01303 0.00838 -2.97856 D188 -0.80125 -0.00063 -0.00156 0.01454 0.00999 -0.79126 D189 1.20494 -0.00080 -0.00177 0.01825 0.01346 1.21840 D190 -0.97857 -0.00057 -0.00160 0.01299 0.01104 -0.96753 D191 1.20712 -0.00020 -0.00151 0.01450 0.01265 1.21977 D192 -3.06988 -0.00037 -0.00171 0.01821 0.01612 -3.05376 D193 0.59487 0.00127 0.00026 0.02615 0.02404 0.61891 D194 2.77628 -0.00103 0.00044 0.01105 0.00968 2.78596 D195 -1.48466 -0.00033 0.00068 0.00891 0.00852 -1.47614 D196 2.67891 0.00128 -0.00017 0.03534 0.03418 2.71309 D197 -1.42287 -0.00102 0.00001 0.02024 0.01983 -1.40304 D198 0.59938 -0.00032 0.00025 0.01809 0.01866 0.61804 D199 -1.48345 0.00173 0.00037 0.02500 0.02462 -1.45883 D200 0.69796 -0.00057 0.00055 0.00990 0.01026 0.70822 D201 2.72021 0.00013 0.00079 0.00775 0.00909 2.72930 D202 -2.68560 0.00006 -0.00357 0.04998 0.04620 -2.63940 D203 1.49447 -0.00135 -0.00290 0.03535 0.03274 1.52721 D204 -0.63287 -0.00046 -0.00332 0.04638 0.04299 -0.58988 D205 -1.22037 -0.00030 0.00080 -0.02716 -0.02925 -1.24962 D206 2.85423 -0.00028 0.00122 -0.02331 -0.01886 2.83537 D207 0.84750 0.00036 0.00143 -0.03085 -0.02977 0.81773 D208 3.11304 0.00055 -0.00062 0.01483 0.01422 3.12725 D209 1.08602 0.00016 -0.00119 0.02788 0.02669 1.11271 D210 0.99651 0.00014 -0.00039 0.00478 0.00440 1.00091 D211 -1.03050 -0.00026 -0.00096 0.01783 0.01687 -1.01364 D212 -1.07586 0.00018 -0.00010 -0.00057 -0.00067 -1.07653 D213 -3.10287 -0.00022 -0.00067 0.01248 0.01180 -3.09107 Item Value Threshold Converged? Maximum Force 0.009501 0.002500 NO RMS Force 0.001212 0.001667 YES Maximum Displacement 0.774157 0.010000 NO RMS Displacement 0.160903 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219716 -0.758953 -0.151374 2 6 0 -0.124955 -0.173115 0.304817 3 8 0 2.251308 -0.390021 0.766908 4 6 0 1.154122 -2.306052 -0.196329 5 6 0 -1.214644 -0.607381 -0.698512 6 8 0 -0.050013 1.251033 0.441476 7 6 0 3.091615 0.624005 0.325713 8 6 0 0.018318 -2.759693 -1.115575 9 7 0 2.407417 -2.951911 -0.604205 10 8 0 -2.457358 0.094475 -0.556566 11 6 0 -1.344795 -2.145149 -0.737786 12 8 0 3.725983 0.113984 -0.875900 13 6 0 4.158580 0.877859 1.427484 14 6 0 -3.005151 0.444878 0.752556 15 7 0 -2.434196 -2.563004 -1.639101 16 6 0 4.950947 0.721891 -1.263763 17 6 0 5.374450 -0.002595 1.121538 18 8 0 3.634747 0.640390 2.712094 19 8 0 -3.710915 1.627497 0.662191 20 6 0 -3.939063 -0.636325 1.323313 21 6 0 6.041210 0.464399 -0.180438 22 6 0 4.841942 2.202468 -1.656598 23 7 0 6.249502 -0.020983 2.307913 24 6 0 -4.880857 1.595438 -0.167598 25 6 0 -4.962772 -0.975655 0.239754 26 8 0 -3.237794 -1.788909 1.781786 27 8 0 6.963854 -0.567917 -0.537910 28 8 0 3.891603 2.305852 -2.711414 29 6 0 -5.729430 0.281045 -0.170575 30 6 0 -5.747306 2.775364 0.295559 31 8 0 -5.836519 -1.990329 0.760117 32 8 0 -6.287587 0.009685 -1.464291 33 7 0 -5.070639 4.060571 0.109217 34 1 0 1.481369 -0.385526 -1.150047 35 1 0 -0.329085 -0.556991 1.315417 36 1 0 0.944274 -2.649208 0.826598 37 1 0 -0.876916 -0.275858 -1.693833 38 1 0 -0.644344 1.656963 -0.209280 39 1 0 2.520992 1.520056 0.066334 40 1 0 0.268082 -2.487861 -2.151812 41 1 0 -0.047399 -3.853675 -1.084518 42 1 0 3.149655 -2.572316 -0.017919 43 1 0 2.643127 -2.633883 -1.547021 44 1 0 -1.630750 -2.473459 0.264810 45 1 0 4.495869 1.929908 1.354970 46 1 0 -2.174273 0.675044 1.410885 47 1 0 -2.351279 -3.567350 -1.799952 48 1 0 -2.312846 -2.124168 -2.552715 49 1 0 5.230826 0.184101 -2.175741 50 1 0 5.026801 -1.024107 0.953106 51 1 0 4.397548 0.298443 3.217518 52 1 0 -4.432144 -0.168429 2.189676 53 1 0 6.598615 1.396893 0.025179 54 1 0 4.553190 2.817169 -0.793905 55 1 0 5.838650 2.542598 -1.978430 56 1 0 6.931017 -0.773743 2.216809 57 1 0 6.791565 0.845141 2.339720 58 1 0 -4.598503 1.782548 -1.216648 59 1 0 -4.428092 -1.376532 -0.625021 60 1 0 -3.876349 -2.516085 1.665735 61 1 0 7.486831 -0.255474 -1.293149 62 1 0 3.733348 3.248416 -2.876278 63 1 0 -6.557652 0.415969 0.537414 64 1 0 -6.716609 2.703318 -0.238284 65 1 0 -5.957137 2.641601 1.365660 66 1 0 -6.140543 -2.501767 -0.004343 67 1 0 -6.993073 0.656083 -1.625562 68 1 0 -5.683802 4.815210 0.415574 69 1 0 -4.915584 4.213757 -0.888765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2432598 0.0551594 0.0516378 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3976.9989738912 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.88575729 A.U. after 12 cycles Convg = 0.4334D-08 -V/T = 2.0089 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014648209 RMS 0.001868799 Step number 23 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.22D-01 RLast= 9.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00169 0.00185 0.00242 0.00264 0.00363 Eigenvalues --- 0.00473 0.00507 0.00542 0.00660 0.00684 Eigenvalues --- 0.00722 0.00781 0.00842 0.00864 0.00945 Eigenvalues --- 0.01053 0.01275 0.01280 0.01302 0.01311 Eigenvalues --- 0.01340 0.01364 0.01424 0.01612 0.01898 Eigenvalues --- 0.02063 0.02551 0.02727 0.02889 0.03058 Eigenvalues --- 0.03213 0.03370 0.03748 0.03897 0.04156 Eigenvalues --- 0.04190 0.04302 0.04398 0.04450 0.04503 Eigenvalues --- 0.04540 0.04557 0.04582 0.04611 0.04654 Eigenvalues --- 0.04730 0.04786 0.04834 0.04877 0.04905 Eigenvalues --- 0.04937 0.05049 0.05180 0.05232 0.05248 Eigenvalues --- 0.05289 0.05480 0.05530 0.05563 0.05622 Eigenvalues --- 0.05692 0.05791 0.05828 0.05960 0.05985 Eigenvalues --- 0.06257 0.06469 0.06590 0.06647 0.06773 Eigenvalues --- 0.06779 0.06865 0.07088 0.07188 0.07260 Eigenvalues --- 0.07435 0.07489 0.07808 0.08387 0.08859 Eigenvalues --- 0.09225 0.09297 0.10008 0.10188 0.10651 Eigenvalues --- 0.10955 0.11076 0.11719 0.12432 0.12923 Eigenvalues --- 0.13033 0.13314 0.13659 0.14803 0.15607 Eigenvalues --- 0.15829 0.15912 0.15966 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16013 0.16018 Eigenvalues --- 0.16023 0.16039 0.16103 0.16148 0.16210 Eigenvalues --- 0.16319 0.17162 0.17385 0.17453 0.17940 Eigenvalues --- 0.18101 0.18812 0.18902 0.19410 0.19821 Eigenvalues --- 0.20024 0.20240 0.20915 0.21585 0.22006 Eigenvalues --- 0.22646 0.23147 0.24435 0.25382 0.25582 Eigenvalues --- 0.26031 0.26131 0.26492 0.26608 0.26976 Eigenvalues --- 0.27045 0.27260 0.27326 0.27351 0.27763 Eigenvalues --- 0.28209 0.28316 0.30037 0.32496 0.33564 Eigenvalues --- 0.33867 0.34104 0.34181 0.34260 0.34299 Eigenvalues --- 0.34318 0.34327 0.34354 0.34383 0.34411 Eigenvalues --- 0.34424 0.34439 0.34466 0.34515 0.34561 Eigenvalues --- 0.34619 0.34682 0.34760 0.35091 0.35329 Eigenvalues --- 0.35386 0.35667 0.35806 0.35968 0.36130 Eigenvalues --- 0.36688 0.37461 0.37890 0.38639 0.39375 Eigenvalues --- 0.40177 0.40550 0.41017 0.41110 0.41347 Eigenvalues --- 0.41671 0.41981 0.42233 0.43189 0.43904 Eigenvalues --- 0.43922 0.43951 0.44016 0.44078 0.44098 Eigenvalues --- 0.44194 0.44210 0.49557 0.51200 0.51403 Eigenvalues --- 0.51437 0.51494 0.51658 0.51745 0.51992 Eigenvalues --- 0.652411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.00992 -0.00992 Cosine: 0.994 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.12593327 RMS(Int)= 0.00309900 Iteration 2 RMS(Cart)= 0.00831904 RMS(Int)= 0.00053461 Iteration 3 RMS(Cart)= 0.00002371 RMS(Int)= 0.00053450 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00053450 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90272 -0.00149 0.00001 0.00326 0.00324 2.90596 R2 2.70141 0.00421 -0.00001 0.00755 0.00754 2.70894 R3 2.92745 -0.00276 0.00007 0.00768 0.00772 2.93518 R4 2.07462 -0.00059 -0.00002 -0.00422 -0.00425 2.07038 R5 2.91697 -0.00373 0.00004 0.00321 0.00321 2.92018 R6 2.70732 -0.00266 -0.00004 -0.00924 -0.00928 2.69803 R7 2.07899 -0.00169 0.00004 0.00095 0.00099 2.07998 R8 2.62462 0.00233 -0.00000 0.00338 0.00337 2.62800 R9 2.89125 0.00251 -0.00002 -0.00148 -0.00147 2.88979 R10 2.77362 -0.00123 0.00001 -0.00130 -0.00129 2.77233 R11 2.07713 -0.00011 0.00000 0.00065 0.00065 2.07778 R12 2.71035 -0.00363 0.00004 -0.00286 -0.00282 2.70753 R13 2.91729 -0.00284 -0.00004 -0.00876 -0.00877 2.90853 R14 2.08267 0.00054 -0.00006 -0.00715 -0.00720 2.07547 R15 1.83361 0.00059 -0.00000 0.00022 0.00022 1.83383 R16 2.74265 -0.00264 0.00011 0.01107 0.01109 2.75375 R17 2.93775 0.00148 0.00002 0.00486 0.00478 2.94254 R18 2.06646 0.00158 0.00001 0.00476 0.00477 2.07123 R19 2.91439 0.00122 0.00001 0.00094 0.00098 2.91537 R20 2.07875 0.00153 -0.00002 0.00005 0.00003 2.07878 R21 2.07189 0.00001 0.00000 0.00105 0.00105 2.07294 R22 1.92598 0.00070 -0.00000 0.00039 0.00039 1.92637 R23 1.93233 -0.00051 0.00001 0.00128 0.00129 1.93363 R24 2.76227 -0.01465 0.00013 -0.01616 -0.01603 2.74624 R25 2.78616 -0.00037 0.00001 -0.00420 -0.00419 2.78196 R26 2.06556 0.00111 -0.00001 -0.00175 -0.00176 2.06380 R27 2.68616 -0.00165 0.00004 0.00664 0.00669 2.69284 R28 2.89513 0.00275 -0.00007 -0.00659 -0.00665 2.88848 R29 2.65976 -0.00379 0.00007 0.00754 0.00761 2.66737 R30 2.09225 0.00074 -0.00005 -0.00774 -0.00779 2.08446 R31 2.60814 0.00985 -0.00015 0.01113 0.01134 2.61948 R32 2.90733 -0.00435 0.00008 0.00315 0.00430 2.91163 R33 2.04992 0.00452 -0.00004 0.00137 0.00132 2.05125 R34 1.92850 -0.00045 -0.00000 -0.00067 -0.00067 1.92783 R35 1.92899 0.00020 -0.00000 0.00012 0.00012 1.92912 R36 2.94492 -0.00044 -0.00003 -0.00411 -0.00405 2.94088 R37 2.90201 -0.00234 0.00002 0.00135 0.00137 2.90338 R38 2.06945 0.00069 -0.00000 0.00038 0.00038 2.06983 R39 2.90169 -0.00105 0.00004 0.00261 0.00272 2.90441 R40 2.78601 -0.00356 0.00007 0.00460 0.00467 2.79068 R41 2.06380 0.00130 -0.00003 -0.00213 -0.00216 2.06164 R42 1.84599 0.00199 -0.00001 0.00173 0.00172 1.84771 R43 2.71118 0.00044 -0.00000 -0.00141 -0.00238 2.70879 R44 2.88901 -0.00599 0.00006 0.00051 0.00165 2.89066 R45 2.69273 -0.00506 0.00005 -0.00307 -0.00302 2.68971 R46 2.08097 0.00012 -0.00001 -0.00025 -0.00026 2.08071 R47 2.70220 -0.00131 0.00003 0.00155 0.00158 2.70378 R48 2.08943 -0.00015 -0.00001 -0.00146 -0.00147 2.08796 R49 2.69010 -0.00345 0.00005 0.00154 0.00159 2.69169 R50 2.07481 0.00192 -0.00004 -0.00352 -0.00356 2.07125 R51 2.08101 0.00155 -0.00003 -0.00101 -0.00103 2.07998 R52 1.92660 -0.00120 0.00002 0.00112 0.00114 1.92775 R53 1.93179 -0.00082 0.00001 -0.00041 -0.00040 1.93139 R54 2.95651 -0.00080 -0.00003 -0.00970 -0.01101 2.94550 R55 2.90150 -0.00087 -0.00002 0.00385 0.00384 2.90533 R56 2.08319 -0.00102 0.00002 -0.00071 -0.00069 2.08250 R57 2.88790 0.00070 0.00004 0.00076 0.00052 2.88842 R58 2.71475 -0.00038 0.00005 0.00448 0.00452 2.71927 R59 2.06527 0.00174 -0.00001 0.00027 0.00025 2.06552 R60 1.84188 -0.00059 -0.00000 -0.00081 -0.00081 1.84107 R61 1.83363 -0.00037 0.00000 0.00043 0.00043 1.83406 R62 1.83279 -0.00081 0.00001 0.00048 0.00049 1.83328 R63 2.71153 -0.00251 0.00005 0.00346 0.00351 2.71504 R64 2.07475 0.00169 -0.00003 -0.00272 -0.00275 2.07200 R65 2.76724 -0.00158 0.00003 -0.00010 -0.00007 2.76717 R66 2.09558 0.00043 -0.00001 -0.00026 -0.00027 2.09531 R67 2.07615 -0.00118 0.00000 -0.00022 -0.00022 2.07594 R68 1.83060 0.00015 0.00000 0.00060 0.00060 1.83119 R69 1.83367 -0.00049 0.00000 -0.00024 -0.00024 1.83343 R70 1.92650 -0.00061 0.00001 0.00097 0.00098 1.92749 R71 1.93037 -0.00120 0.00002 0.00138 0.00140 1.93177 A1 1.92039 -0.00069 -0.00006 -0.01945 -0.01957 1.90083 A2 1.93097 0.00052 -0.00010 0.00296 0.00283 1.93381 A3 1.92738 -0.00179 0.00002 -0.01473 -0.01473 1.91265 A4 1.88277 0.00006 0.00016 0.02376 0.02398 1.90675 A5 1.90135 0.00160 -0.00002 0.00449 0.00406 1.90542 A6 1.90011 0.00037 0.00001 0.00412 0.00407 1.90418 A7 1.89404 0.00281 -0.00012 0.00935 0.00914 1.90318 A8 1.94085 -0.00065 -0.00001 -0.00981 -0.00985 1.93100 A9 1.87776 -0.00072 -0.00002 -0.00658 -0.00659 1.87117 A10 1.95907 -0.00262 0.00011 0.00936 0.00955 1.96862 A11 1.94758 -0.00165 0.00006 -0.00466 -0.00456 1.94302 A12 1.84309 0.00281 -0.00003 0.00112 0.00102 1.84411 A13 2.00531 0.00632 -0.00014 -0.00357 -0.00371 2.00161 A14 1.92301 -0.00196 -0.00002 -0.00098 -0.00106 1.92195 A15 1.99475 -0.00027 0.00006 0.01093 0.01103 2.00578 A16 1.86802 0.00073 -0.00002 -0.00834 -0.00837 1.85965 A17 1.91396 0.00250 -0.00005 -0.00190 -0.00196 1.91200 A18 1.90165 -0.00066 0.00003 -0.00002 0.00001 1.90166 A19 1.85903 -0.00038 -0.00000 -0.00019 -0.00017 1.85886 A20 1.99288 -0.00045 -0.00004 -0.00827 -0.00831 1.98457 A21 1.93509 -0.00040 -0.00004 0.00634 0.00625 1.94135 A22 1.86091 0.00033 -0.00004 -0.00617 -0.00635 1.85456 A23 2.00085 0.00090 0.00007 0.00164 0.00177 2.00262 A24 1.78001 0.00018 -0.00008 -0.01032 -0.01049 1.76953 A25 1.87811 -0.00055 0.00014 0.01654 0.01669 1.89481 A26 1.89637 -0.00295 0.00005 0.00058 0.00063 1.89701 A27 1.84511 0.00196 0.00001 0.00863 0.00877 1.85387 A28 1.88529 0.00344 -0.00004 0.00425 0.00430 1.88959 A29 1.93680 -0.00217 0.00003 -0.00487 -0.00490 1.93190 A30 1.92215 -0.00204 -0.00000 0.00459 0.00402 1.92617 A31 1.89616 0.00145 -0.00004 -0.00360 -0.00347 1.89269 A32 1.97408 -0.00240 0.00005 -0.00779 -0.00762 1.96646 A33 1.97232 0.00093 0.00005 0.00689 0.00693 1.97924 A34 1.90091 0.00032 -0.00004 -0.00139 -0.00142 1.89950 A35 1.90004 -0.00048 -0.00001 -0.00529 -0.00535 1.89468 A36 1.91025 -0.00075 -0.00000 -0.00220 -0.00223 1.90802 A37 1.91525 -0.00016 0.00001 0.00606 0.00610 1.92136 A38 1.86175 0.00011 -0.00001 -0.00480 -0.00482 1.85693 A39 1.87351 0.00049 0.00002 0.00873 0.00876 1.88228 A40 1.89252 -0.00005 -0.00004 -0.00368 -0.00371 1.88881 A41 1.82005 0.00009 -0.00007 -0.00723 -0.00728 1.81277 A42 2.13016 0.00059 0.00001 0.01915 0.01916 2.14932 A43 1.90567 -0.00067 -0.00002 -0.00319 -0.00322 1.90244 A44 1.93923 -0.00274 0.00006 -0.00230 -0.00225 1.93698 A45 1.87331 0.00108 -0.00003 -0.00406 -0.00408 1.86922 A46 1.97185 0.00323 -0.00005 0.00295 0.00291 1.97477 A47 1.91371 -0.00105 0.00009 0.01362 0.01372 1.92743 A48 1.85699 0.00009 -0.00005 -0.00708 -0.00717 1.84982 A49 2.04013 0.00051 -0.00005 0.00952 0.00888 2.04901 A50 1.88527 0.00356 -0.00012 -0.00751 -0.00802 1.87725 A51 1.94321 0.00052 -0.00002 -0.00191 -0.00176 1.94144 A52 1.89424 -0.00241 0.00007 -0.00345 -0.00332 1.89091 A53 1.96132 -0.00310 0.00007 -0.00045 -0.00029 1.96103 A54 1.86631 0.00076 0.00005 0.02099 0.02114 1.88745 A55 1.91078 0.00068 -0.00006 -0.00686 -0.00704 1.90374 A56 1.91602 -0.00764 0.00033 0.00027 0.00122 1.91724 A57 1.97281 0.00238 -0.00006 -0.01293 -0.01335 1.95947 A58 1.88319 0.00332 0.00000 0.01477 0.01433 1.89753 A59 1.89237 0.00022 -0.00020 0.00593 0.00452 1.89688 A60 1.82307 0.00496 -0.00009 0.01688 0.01708 1.84014 A61 1.97026 -0.00335 0.00003 -0.02237 -0.02148 1.94878 A62 1.89151 0.00057 -0.00006 -0.00917 -0.00922 1.88228 A63 1.91502 -0.00035 0.00002 0.00391 0.00394 1.91896 A64 1.84664 -0.00004 -0.00001 -0.00059 -0.00059 1.84605 A65 1.92043 0.00377 -0.00008 0.00636 0.00607 1.92650 A66 2.00529 -0.00411 0.00012 0.00327 0.00325 2.00854 A67 1.81055 0.00035 -0.00000 -0.00148 -0.00145 1.80909 A68 1.96794 -0.00098 0.00009 0.01271 0.01269 1.98064 A69 1.89544 -0.00090 0.00003 -0.00298 -0.00279 1.89264 A70 1.85311 0.00200 -0.00017 -0.02092 -0.02108 1.83203 A71 1.91682 -0.00281 0.00005 0.00400 0.00386 1.92068 A72 1.89391 0.00268 0.00000 0.00527 0.00524 1.89915 A73 1.89200 -0.00018 0.00004 0.00372 0.00377 1.89577 A74 2.01350 -0.00004 0.00006 0.01002 0.01010 2.02360 A75 1.86704 0.00168 -0.00015 -0.01745 -0.01759 1.84945 A76 1.87694 -0.00134 -0.00001 -0.00628 -0.00627 1.87066 A77 1.81385 -0.00046 -0.00001 -0.00071 -0.00072 1.81313 A78 2.02163 0.00303 -0.00070 -0.02381 -0.02920 1.99244 A79 1.87499 -0.00021 0.00003 0.00601 0.00509 1.88008 A80 1.97042 -0.00060 0.00010 -0.00112 -0.00037 1.97004 A81 1.83908 0.00084 -0.00014 -0.00161 -0.00178 1.83729 A82 1.95849 -0.00034 -0.00004 -0.01150 -0.01131 1.94718 A83 1.93060 -0.00113 0.00002 -0.00265 -0.00233 1.92828 A84 1.88695 0.00145 0.00001 0.01126 0.01110 1.89805 A85 1.91335 -0.00030 -0.00003 0.00211 0.00190 1.91525 A86 1.97895 -0.00012 -0.00000 -0.00444 -0.00440 1.97455 A87 1.92050 -0.00081 0.00006 0.00146 0.00148 1.92198 A88 1.84688 0.00106 -0.00010 -0.01031 -0.01039 1.83649 A89 1.89412 -0.00001 0.00009 0.01036 0.01048 1.90460 A90 1.90716 0.00026 -0.00001 0.00118 0.00118 1.90834 A91 1.88278 0.00042 -0.00007 -0.00961 -0.00973 1.87305 A92 1.93633 0.00004 0.00011 0.01725 0.01740 1.95373 A93 1.88420 -0.00073 -0.00006 -0.01224 -0.01235 1.87185 A94 1.94549 -0.00030 -0.00001 -0.00162 -0.00159 1.94390 A95 1.94469 0.00032 -0.00000 0.00107 0.00093 1.94562 A96 1.86998 0.00023 0.00003 0.00520 0.00528 1.87526 A97 1.91141 -0.00094 -0.00000 -0.00023 -0.00023 1.91118 A98 1.90625 0.00212 -0.00001 0.00813 0.00812 1.91437 A99 1.84824 0.00002 -0.00004 -0.00403 -0.00408 1.84416 A100 2.05124 -0.00501 -0.00021 -0.02327 -0.02747 2.02377 A101 1.84267 0.00372 -0.00023 0.00715 0.00849 1.85116 A102 1.91531 0.00010 0.00040 0.01380 0.01486 1.93017 A103 1.91784 0.00023 0.00003 0.00777 0.00975 1.92759 A104 1.85429 0.00092 -0.00001 -0.01001 -0.00954 1.84474 A105 1.87671 0.00037 0.00005 0.00725 0.00651 1.88322 A106 1.92166 0.00307 0.00008 0.00054 -0.00106 1.92060 A107 1.88316 -0.00183 0.00002 -0.00321 -0.00234 1.88082 A108 1.89087 -0.00095 -0.00001 0.00168 0.00186 1.89273 A109 1.95299 -0.00036 0.00002 0.00354 0.00436 1.95735 A110 1.91199 -0.00167 -0.00006 -0.00525 -0.00517 1.90682 A111 1.90191 0.00171 -0.00005 0.00276 0.00241 1.90432 A112 1.81598 0.00161 -0.00002 0.00360 0.00358 1.81956 A113 1.88587 0.00102 -0.00001 0.00110 0.00109 1.88695 A114 1.88122 0.00021 0.00000 0.00271 0.00271 1.88394 A115 2.00232 0.00173 -0.00003 -0.01318 -0.01768 1.98464 A116 1.95151 -0.00373 -0.00009 -0.01276 -0.01138 1.94013 A117 1.88040 0.00157 0.00007 0.01605 0.01711 1.89752 A118 1.85638 0.00040 -0.00002 -0.00126 0.00002 1.85640 A119 1.88216 -0.00140 0.00012 0.00888 0.01024 1.89240 A120 1.88726 0.00150 -0.00005 0.00359 0.00282 1.89008 A121 1.95553 -0.00012 -0.00001 -0.00123 -0.00126 1.95427 A122 1.87351 -0.00030 0.00010 0.01318 0.01329 1.88680 A123 1.88391 0.00057 -0.00013 -0.00852 -0.00865 1.87527 A124 1.98195 0.00057 -0.00004 -0.00329 -0.00336 1.97859 A125 1.89553 -0.00044 0.00003 -0.00038 -0.00038 1.89515 A126 1.86925 -0.00027 0.00004 -0.00010 -0.00003 1.86922 A127 1.85244 0.00168 -0.00002 0.00405 0.00403 1.85647 A128 1.88251 -0.00002 -0.00002 -0.00340 -0.00342 1.87908 A129 1.91081 -0.00002 -0.00002 -0.00123 -0.00126 1.90956 A130 1.90295 0.00127 -0.00006 -0.00103 -0.00110 1.90185 A131 1.84822 0.00000 -0.00006 -0.00588 -0.00596 1.84226 D1 -3.12857 0.00017 -0.00039 0.00296 0.00268 -3.12589 D2 0.99158 0.00196 -0.00044 -0.00880 -0.00911 0.98247 D3 -1.01882 -0.00063 -0.00039 -0.00111 -0.00144 -1.02025 D4 -1.04982 0.00014 -0.00029 0.02193 0.02165 -1.02816 D5 3.07034 0.00193 -0.00035 0.01017 0.00986 3.08020 D6 1.05994 -0.00066 -0.00029 0.01786 0.01753 1.07748 D7 1.05506 -0.00024 -0.00033 0.01934 0.01894 1.07400 D8 -1.10797 0.00156 -0.00039 0.00758 0.00715 -1.10083 D9 -3.11837 -0.00104 -0.00034 0.01527 0.01482 -3.10355 D10 -1.80931 0.00178 -0.00081 -0.08236 -0.08328 -1.89259 D11 2.36588 0.00151 -0.00075 -0.08909 -0.08965 2.27624 D12 0.30590 0.00016 -0.00084 -0.10978 -0.11070 0.19520 D13 0.99276 -0.00198 0.00013 -0.01625 -0.01616 0.97660 D14 -3.12625 -0.00041 0.00010 -0.01138 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-1.63904 D87 0.60619 -0.00168 -0.00046 -0.07972 -0.08025 0.52595 D88 2.92142 0.00014 -0.00007 0.04271 0.04262 2.96403 D89 0.91280 0.00006 -0.00004 0.04638 0.04631 0.95911 D90 0.77261 0.00071 -0.00005 0.04647 0.04641 0.81902 D91 -1.23600 0.00063 -0.00003 0.05013 0.05010 -1.18590 D92 -1.32813 0.00005 -0.00011 0.03259 0.03251 -1.29562 D93 2.94645 -0.00004 -0.00008 0.03625 0.03620 2.98264 D94 1.11793 -0.00135 0.00018 -0.02496 -0.02495 1.09298 D95 -1.12553 0.00011 0.00003 -0.05089 -0.05095 -1.17648 D96 -3.14038 -0.00051 0.00018 -0.02631 -0.02622 3.11659 D97 1.15889 -0.00007 0.00015 0.01886 0.01885 1.17774 D98 -2.90881 -0.00018 0.00026 0.03803 0.03820 -2.87061 D99 -0.87531 -0.00043 0.00027 0.03544 0.03565 -0.83967 D100 -2.97390 0.00106 0.00009 0.01085 0.01083 -2.96307 D101 -0.75842 0.00095 0.00020 0.03001 0.03019 -0.72824 D102 1.27508 0.00070 0.00022 0.02743 0.02763 1.30271 D103 -0.87686 0.00056 0.00010 0.01583 0.01591 -0.86096 D104 1.33862 0.00045 0.00021 0.03499 0.03526 1.37388 D105 -2.91107 0.00020 0.00022 0.03241 0.03271 -2.87836 D106 2.56498 0.00176 -0.00028 -0.05468 -0.05511 2.50987 D107 0.44741 -0.00102 -0.00017 -0.04327 -0.04331 0.40410 D108 -1.62368 -0.00047 -0.00024 -0.06469 -0.06491 -1.68858 D109 1.12500 -0.00053 -0.00235 -0.06782 -0.06943 1.05558 D110 -1.03786 0.00129 -0.00236 -0.05583 -0.05660 -1.09446 D111 3.14027 0.00240 -0.00224 -0.04182 -0.04305 3.09722 D112 -0.88767 0.00339 0.00012 -0.03538 -0.03503 -0.92270 D113 1.28081 0.00241 0.00016 -0.04642 -0.04600 1.23481 D114 -2.94666 0.00437 0.00014 -0.03439 -0.03388 -2.98054 D115 1.24082 -0.00460 0.00035 -0.03934 -0.03905 1.20177 D116 -2.87389 -0.00558 0.00040 -0.05037 -0.05003 -2.92391 D117 -0.81817 -0.00362 0.00038 -0.03835 -0.03790 -0.85608 D118 -3.03128 -0.00028 0.00013 -0.02765 -0.02762 -3.05890 D119 -0.86280 -0.00126 0.00018 -0.03869 -0.03860 -0.90140 D120 1.19292 0.00070 0.00016 -0.02667 -0.02648 1.16644 D121 -0.27899 0.00130 -0.00029 -0.01866 -0.01896 -0.29795 D122 1.78054 0.00236 -0.00044 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-0.99538 D158 3.13646 -0.00028 0.00067 0.01114 0.01218 -3.13454 D159 1.07982 -0.00079 0.00072 0.00872 0.00961 1.08943 D160 3.09671 0.00114 0.00063 0.01854 0.01975 3.11646 D161 0.96076 0.00086 0.00054 0.01591 0.01654 0.97730 D162 -1.09588 0.00034 0.00059 0.01349 0.01396 -1.08192 D163 0.98789 0.00030 0.00063 0.01385 0.01490 1.00280 D164 -1.14806 0.00002 0.00053 0.01121 0.01169 -1.13637 D165 3.07849 -0.00050 0.00059 0.00879 0.00912 3.08760 D166 -2.63957 0.00010 -0.00036 -0.05975 -0.05984 -2.69941 D167 -0.51761 -0.00088 -0.00027 -0.06126 -0.06183 -0.57944 D168 1.61621 -0.00151 -0.00026 -0.06424 -0.06448 1.55173 D169 1.17034 -0.00049 0.00012 -0.00132 -0.00118 1.16917 D170 -3.01512 -0.00023 0.00002 -0.00815 -0.00816 -3.02329 D171 -0.97880 0.00045 0.00006 -0.00097 -0.00090 -0.97970 D172 3.00895 0.00028 0.00001 0.02485 0.02487 3.03382 D173 0.87906 0.00014 -0.00008 0.01081 0.01072 0.88978 D174 -1.20902 -0.00017 -0.00012 0.00458 0.00446 -1.20456 D175 -0.40819 -0.00112 -0.00220 -0.18331 -0.18463 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0.09267 0.09192 0.71083 D194 2.78596 -0.00116 0.00010 0.06649 0.06597 2.85193 D195 -1.47614 0.00010 0.00008 0.07428 0.07422 -1.40192 D196 2.71309 0.00172 0.00034 0.09131 0.09110 2.80419 D197 -1.40304 -0.00162 0.00020 0.06513 0.06515 -1.33790 D198 0.61804 -0.00037 0.00019 0.07292 0.07341 0.69145 D199 -1.45883 0.00251 0.00024 0.09352 0.09345 -1.36538 D200 0.70822 -0.00083 0.00010 0.06734 0.06750 0.77572 D201 2.72930 0.00042 0.00009 0.07513 0.07576 2.80506 D202 -2.63940 0.00035 0.00046 -0.02289 -0.02295 -2.66236 D203 1.52721 -0.00203 0.00032 -0.02362 -0.02278 1.50443 D204 -0.58988 -0.00087 0.00043 -0.02118 -0.02074 -0.61063 D205 -1.24962 -0.00031 -0.00029 -0.03294 -0.03488 -1.28450 D206 2.83537 -0.00034 -0.00019 -0.00711 -0.00558 2.82979 D207 0.81773 0.00036 -0.00030 -0.01848 -0.01884 0.79889 D208 3.12725 0.00031 0.00014 0.01110 0.01124 3.13850 D209 1.11271 -0.00039 0.00026 0.01938 0.01964 1.13235 D210 1.00091 0.00037 0.00004 -0.00292 -0.00286 0.99804 D211 -1.01364 -0.00033 0.00017 0.00536 0.00554 -1.00810 D212 -1.07653 0.00066 -0.00001 -0.00046 -0.00047 -1.07700 D213 -3.09107 -0.00004 0.00012 0.00782 0.00793 -3.08314 Item Value Threshold Converged? Maximum Force 0.014648 0.002500 NO RMS Force 0.001869 0.001667 NO Maximum Displacement 0.527874 0.010000 NO RMS Displacement 0.127658 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211177 -0.704962 -0.153634 2 6 0 -0.145357 -0.154508 0.317053 3 8 0 2.224936 -0.298318 0.774746 4 6 0 1.180170 -2.255949 -0.231077 5 6 0 -1.244113 -0.610147 -0.669385 6 8 0 -0.088705 1.264410 0.465038 7 6 0 3.095204 0.674569 0.295054 8 6 0 0.038726 -2.714556 -1.139520 9 7 0 2.435017 -2.878364 -0.667200 10 8 0 -2.497712 0.058472 -0.484318 11 6 0 -1.335809 -2.145291 -0.731287 12 8 0 3.744938 0.098234 -0.875063 13 6 0 4.145839 0.978805 1.403313 14 6 0 -3.047264 0.368530 0.824799 15 7 0 -2.426933 -2.572660 -1.622373 16 6 0 5.020453 0.618499 -1.239735 17 6 0 5.320473 0.022046 1.200294 18 8 0 3.578110 0.866438 2.690721 19 8 0 -3.727397 1.575381 0.775951 20 6 0 -4.013062 -0.722378 1.325917 21 6 0 6.055369 0.359909 -0.106606 22 6 0 5.012260 2.070577 -1.741671 23 7 0 6.147452 0.016900 2.423780 24 6 0 -4.828383 1.591569 -0.141813 25 6 0 -5.058987 -0.955445 0.234305 26 8 0 -3.348055 -1.930053 1.679695 27 8 0 6.901057 -0.765179 -0.363740 28 8 0 4.147665 2.123470 -2.872396 29 6 0 -5.775365 0.354489 -0.093031 30 6 0 -5.612265 2.879997 0.156841 31 8 0 -5.967140 -1.967396 0.705335 32 8 0 -6.430727 0.152894 -1.355595 33 7 0 -4.815241 4.079780 -0.106836 34 1 0 1.447637 -0.301180 -1.144279 35 1 0 -0.325019 -0.551691 1.327725 36 1 0 0.990917 -2.616805 0.790145 37 1 0 -0.943564 -0.237670 -1.657906 38 1 0 -0.730253 1.666258 -0.142131 39 1 0 2.542587 1.567258 -0.019658 40 1 0 0.264814 -2.413765 -2.173207 41 1 0 0.008551 -3.811085 -1.135712 42 1 0 3.187326 -2.501001 -0.092056 43 1 0 2.651038 -2.537978 -1.607666 44 1 0 -1.610303 -2.491105 0.267603 45 1 0 4.513182 2.008962 1.259961 46 1 0 -2.227311 0.526926 1.518225 47 1 0 -2.339230 -3.579194 -1.763556 48 1 0 -2.308382 -2.151727 -2.544807 49 1 0 5.304383 0.019409 -2.111612 50 1 0 4.928793 -0.988054 1.071813 51 1 0 4.299213 0.489784 3.233096 52 1 0 -4.484296 -0.300682 2.227281 53 1 0 6.679186 1.258195 0.050671 54 1 0 4.693443 2.771664 -0.961818 55 1 0 6.047364 2.327795 -2.013493 56 1 0 6.768668 -0.792163 2.411549 57 1 0 6.759985 0.835045 2.428749 58 1 0 -4.465927 1.648771 -1.180940 59 1 0 -4.549129 -1.320832 -0.660819 60 1 0 -4.028691 -2.618871 1.572758 61 1 0 7.465899 -0.550759 -1.123301 62 1 0 4.058050 3.052544 -3.136873 63 1 0 -6.543629 0.529281 0.669486 64 1 0 -6.560564 2.847200 -0.416803 65 1 0 -5.878679 2.863878 1.222463 66 1 0 -6.316660 -2.409070 -0.083190 67 1 0 -7.108450 0.840887 -1.448659 68 1 0 -5.371903 4.908883 0.100720 69 1 0 -4.611276 4.129953 -1.107272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2426101 0.0547168 0.0513773 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3970.1934386175 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.88916913 A.U. after 12 cycles Convg = 0.3636D-08 -V/T = 2.0089 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013545760 RMS 0.001911066 Step number 24 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 7.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00213 0.00244 0.00275 0.00370 Eigenvalues --- 0.00474 0.00507 0.00567 0.00657 0.00683 Eigenvalues --- 0.00716 0.00780 0.00840 0.00856 0.00939 Eigenvalues --- 0.01083 0.01238 0.01277 0.01302 0.01308 Eigenvalues --- 0.01358 0.01367 0.01427 0.01552 0.01888 Eigenvalues --- 0.02057 0.02589 0.02742 0.02972 0.03031 Eigenvalues --- 0.03173 0.03359 0.03720 0.03888 0.04134 Eigenvalues --- 0.04182 0.04334 0.04379 0.04412 0.04508 Eigenvalues --- 0.04562 0.04577 0.04602 0.04650 0.04661 Eigenvalues --- 0.04728 0.04790 0.04847 0.04879 0.04893 Eigenvalues --- 0.04927 0.05064 0.05209 0.05234 0.05284 Eigenvalues --- 0.05330 0.05508 0.05535 0.05567 0.05584 Eigenvalues --- 0.05666 0.05816 0.05858 0.05983 0.06034 Eigenvalues --- 0.06255 0.06420 0.06508 0.06647 0.06799 Eigenvalues --- 0.06841 0.06896 0.07089 0.07173 0.07269 Eigenvalues --- 0.07408 0.07544 0.07667 0.08474 0.08697 Eigenvalues --- 0.09039 0.09300 0.09735 0.09987 0.10496 Eigenvalues --- 0.10632 0.11027 0.11763 0.12366 0.12497 Eigenvalues --- 0.13018 0.13147 0.13711 0.14804 0.15612 Eigenvalues --- 0.15800 0.15969 0.15983 0.15996 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16014 0.16027 Eigenvalues --- 0.16032 0.16036 0.16116 0.16170 0.16304 Eigenvalues --- 0.16470 0.17018 0.17329 0.17517 0.17947 Eigenvalues --- 0.18116 0.18528 0.18847 0.19472 0.19679 Eigenvalues --- 0.19839 0.20184 0.20601 0.21544 0.22020 Eigenvalues --- 0.22231 0.22737 0.24367 0.25470 0.25647 Eigenvalues --- 0.25795 0.26037 0.26424 0.26665 0.26988 Eigenvalues --- 0.27099 0.27267 0.27319 0.27356 0.27891 Eigenvalues --- 0.28162 0.28339 0.29472 0.31758 0.32807 Eigenvalues --- 0.33886 0.34168 0.34188 0.34287 0.34292 Eigenvalues --- 0.34305 0.34332 0.34355 0.34370 0.34402 Eigenvalues --- 0.34424 0.34433 0.34464 0.34524 0.34538 Eigenvalues --- 0.34562 0.34673 0.34752 0.34988 0.35346 Eigenvalues --- 0.35434 0.35542 0.35803 0.35985 0.36230 Eigenvalues --- 0.36446 0.37443 0.37941 0.38373 0.39033 Eigenvalues --- 0.39777 0.40792 0.41074 0.41146 0.41415 Eigenvalues --- 0.41624 0.42063 0.42247 0.42982 0.43885 Eigenvalues --- 0.43915 0.43950 0.44014 0.44075 0.44109 Eigenvalues --- 0.44205 0.44206 0.45914 0.51148 0.51398 Eigenvalues --- 0.51441 0.51451 0.51494 0.51674 0.51762 Eigenvalues --- 0.535881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.590 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.56289 -0.56289 Cosine: 0.590 > 0.500 Length: 1.699 GDIIS step was calculated using 2 of the last 24 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.17420966 RMS(Int)= 0.00694312 Iteration 2 RMS(Cart)= 0.01582063 RMS(Int)= 0.00098371 Iteration 3 RMS(Cart)= 0.00011122 RMS(Int)= 0.00098239 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00098239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90596 -0.00143 0.00136 -0.00299 -0.00160 2.90436 R2 2.70894 0.00162 0.00316 -0.00254 0.00062 2.70957 R3 2.93518 -0.00521 0.00324 -0.00882 -0.00556 2.92962 R4 2.07038 0.00094 -0.00178 0.00305 0.00127 2.07165 R5 2.92018 -0.00502 0.00135 -0.00801 -0.00667 2.91352 R6 2.69803 -0.00108 -0.00390 -0.00067 -0.00456 2.69347 R7 2.07998 -0.00134 0.00041 -0.00250 -0.00208 2.07790 R8 2.62800 -0.00043 0.00142 -0.00521 -0.00380 2.62420 R9 2.88979 0.00285 -0.00061 0.00309 0.00248 2.89227 R10 2.77233 -0.00130 -0.00054 -0.00265 -0.00319 2.76914 R11 2.07778 -0.00011 0.00027 -0.00003 0.00024 2.07802 R12 2.70753 -0.00238 -0.00118 -0.00045 -0.00163 2.70590 R13 2.90853 -0.00151 -0.00368 -0.00171 -0.00541 2.90312 R14 2.07547 0.00292 -0.00302 0.00337 0.00034 2.07581 R15 1.83383 0.00056 0.00009 -0.00002 0.00007 1.83391 R16 2.75375 -0.00548 0.00465 -0.01069 -0.00607 2.74768 R17 2.94254 -0.00057 0.00201 0.00587 0.00777 2.95031 R18 2.07123 0.00031 0.00200 0.00076 0.00276 2.07399 R19 2.91537 0.00009 0.00041 0.00298 0.00336 2.91873 R20 2.07878 0.00164 0.00001 0.00205 0.00206 2.08085 R21 2.07294 -0.00030 0.00044 -0.00011 0.00033 2.07327 R22 1.92637 0.00053 0.00016 0.00075 0.00091 1.92728 R23 1.93363 -0.00097 0.00054 -0.00053 0.00001 1.93364 R24 2.74624 -0.01355 -0.00673 -0.02133 -0.02806 2.71818 R25 2.78196 0.00096 -0.00176 -0.00161 -0.00337 2.77859 R26 2.06380 0.00174 -0.00074 0.00185 0.00111 2.06491 R27 2.69284 -0.00327 0.00281 -0.00391 -0.00109 2.69175 R28 2.88848 0.00354 -0.00279 0.00784 0.00499 2.89347 R29 2.66737 -0.00600 0.00319 -0.00348 -0.00029 2.66707 R30 2.08446 0.00249 -0.00327 0.00266 -0.00061 2.08385 R31 2.61948 0.00709 0.00476 0.01294 0.01864 2.63811 R32 2.91163 -0.00484 0.00181 -0.00807 -0.00438 2.90725 R33 2.05125 0.00436 0.00056 0.00621 0.00677 2.05801 R34 1.92783 -0.00006 -0.00028 -0.00019 -0.00047 1.92736 R35 1.92912 0.00034 0.00005 0.00040 0.00045 1.92957 R36 2.94088 -0.00007 -0.00170 -0.00038 -0.00196 2.93892 R37 2.90338 -0.00245 0.00058 -0.00284 -0.00226 2.90112 R38 2.06983 0.00075 0.00016 0.00036 0.00052 2.07035 R39 2.90441 -0.00254 0.00114 -0.00371 -0.00250 2.90191 R40 2.79068 -0.00529 0.00196 -0.00423 -0.00227 2.78841 R41 2.06164 0.00205 -0.00090 0.00224 0.00133 2.06297 R42 1.84771 0.00129 0.00072 0.00170 0.00242 1.85013 R43 2.70879 -0.00000 -0.00100 -0.00512 -0.00808 2.70071 R44 2.89066 -0.00562 0.00069 0.00050 0.00338 2.89404 R45 2.68971 -0.00519 -0.00127 -0.00875 -0.01002 2.67969 R46 2.08071 0.00035 -0.00011 0.00067 0.00056 2.08127 R47 2.70378 -0.00129 0.00066 -0.00218 -0.00152 2.70226 R48 2.08796 0.00008 -0.00062 0.00027 -0.00035 2.08761 R49 2.69169 -0.00367 0.00067 -0.00532 -0.00466 2.68703 R50 2.07125 0.00295 -0.00149 0.00394 0.00245 2.07369 R51 2.07998 0.00199 -0.00043 0.00330 0.00287 2.08285 R52 1.92775 -0.00170 0.00048 -0.00144 -0.00096 1.92678 R53 1.93139 -0.00068 -0.00017 -0.00065 -0.00082 1.93057 R54 2.94550 -0.00099 -0.00462 -0.01338 -0.02025 2.92526 R55 2.90533 -0.00318 0.00161 -0.00528 -0.00367 2.90166 R56 2.08250 -0.00122 -0.00029 -0.00228 -0.00257 2.07994 R57 2.88842 -0.00033 0.00022 0.00124 0.00062 2.88904 R58 2.71927 -0.00284 0.00190 -0.00439 -0.00250 2.71678 R59 2.06552 0.00158 0.00011 0.00122 0.00132 2.06685 R60 1.84107 -0.00051 -0.00034 -0.00032 -0.00066 1.84041 R61 1.83406 -0.00049 0.00018 -0.00057 -0.00039 1.83368 R62 1.83328 -0.00105 0.00021 -0.00097 -0.00076 1.83252 R63 2.71504 -0.00265 0.00147 -0.00170 -0.00023 2.71481 R64 2.07200 0.00280 -0.00115 0.00375 0.00259 2.07459 R65 2.76717 -0.00109 -0.00003 -0.00244 -0.00247 2.76471 R66 2.09531 0.00002 -0.00011 -0.00024 -0.00036 2.09495 R67 2.07594 -0.00104 -0.00009 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-0.01581 0.07828 0.06260 1.62707 D68 -0.58993 0.00185 -0.01288 0.08187 0.06904 -0.52089 D69 -2.68229 0.00182 -0.00788 0.08491 0.07695 -2.60534 D70 -0.45773 -0.00141 -0.02213 0.06960 0.04758 -0.41015 D71 -2.61212 -0.00068 -0.01920 0.07319 0.05402 -2.55810 D72 1.57870 -0.00071 -0.01420 0.07623 0.06193 1.64063 D73 -2.57622 -0.00028 -0.01926 0.07546 0.05636 -2.51986 D74 1.55257 0.00045 -0.01634 0.07905 0.06280 1.61537 D75 -0.53979 0.00042 -0.01133 0.08210 0.07071 -0.46908 D76 0.96120 0.00055 0.00232 -0.03118 -0.02891 0.93229 D77 3.12523 -0.00115 0.00094 -0.03928 -0.03839 3.08685 D78 -1.08775 0.00022 0.00186 -0.03689 -0.03504 -1.12279 D79 -1.16171 0.00031 0.00179 -0.03525 -0.03344 -1.19515 D80 1.00233 -0.00140 0.00041 -0.04334 -0.04292 0.95940 D81 3.07253 -0.00003 0.00133 -0.04095 -0.03957 3.03295 D82 3.08764 0.00075 0.00330 -0.02953 -0.02621 3.06143 D83 -1.03151 -0.00095 0.00192 -0.03763 -0.03569 -1.06720 D84 1.03869 0.00042 0.00284 -0.03524 -0.03234 1.00635 D85 2.53134 0.00226 -0.02165 0.04065 0.01988 2.55123 D86 -1.63904 -0.00169 -0.02264 0.01147 -0.01235 -1.65139 D87 0.52595 0.00048 -0.03368 0.02807 -0.00531 0.52064 D88 2.96403 -0.00002 0.01788 0.04937 0.06717 3.03120 D89 0.95911 -0.00015 0.01943 0.05126 0.07060 1.02972 D90 0.81902 0.00066 0.01948 0.05028 0.06982 0.88884 D91 -1.18590 0.00053 0.02103 0.05217 0.07326 -1.11264 D92 -1.29562 0.00056 0.01364 0.04955 0.06322 -1.23240 D93 2.98264 0.00043 0.01519 0.05144 0.06666 3.04930 D94 1.09298 -0.00066 -0.01047 0.01562 0.00500 1.09797 D95 -1.17648 0.00165 -0.02138 0.03039 0.00895 -1.16754 D96 3.11659 0.00011 -0.01100 0.01611 0.00504 3.12163 D97 1.17774 -0.00006 0.00791 -0.03799 -0.03019 1.14755 D98 -2.87061 -0.00094 0.01603 -0.04509 -0.02909 -2.89970 D99 -0.83967 -0.00081 0.01496 -0.04710 -0.03213 -0.87180 D100 -2.96307 0.00129 0.00455 -0.03728 -0.03283 -2.99590 D101 -0.72824 0.00042 0.01267 -0.04438 -0.03173 -0.75996 D102 1.30271 0.00054 0.01160 -0.04638 -0.03478 1.26793 D103 -0.86096 0.00074 0.00667 -0.03437 -0.02776 -0.88872 D104 1.37388 -0.00014 0.01480 -0.04147 -0.02666 1.34722 D105 -2.87836 -0.00001 0.01372 -0.04348 -0.02971 -2.90807 D106 2.50987 0.00204 -0.02313 0.03700 0.01373 2.52360 D107 0.40410 -0.00134 -0.01818 0.02498 0.00697 0.41106 D108 -1.68858 -0.00003 -0.02724 0.02337 -0.00389 -1.69247 D109 1.05558 0.00089 -0.02913 -0.04960 -0.07692 0.97866 D110 -1.09446 0.00107 -0.02375 -0.03783 -0.05865 -1.15311 D111 3.09722 0.00165 -0.01807 -0.03129 -0.04736 3.04986 D112 -0.92270 0.00317 -0.01470 -0.00751 -0.02188 -0.94458 D113 1.23481 0.00356 -0.01931 -0.00276 -0.02172 1.21308 D114 -2.98054 0.00445 -0.01422 -0.00082 -0.01451 -2.99505 D115 1.20177 -0.00440 -0.01639 -0.04352 -0.06007 1.14170 D116 -2.92391 -0.00401 -0.02099 -0.03876 -0.05991 -2.98382 D117 -0.85608 -0.00313 -0.01591 -0.03682 -0.05269 -0.90877 D118 -3.05890 -0.00133 -0.01159 -0.03958 -0.05106 -3.10996 D119 -0.90140 -0.00094 -0.01620 -0.03483 -0.05091 -0.95230 D120 1.16644 -0.00005 -0.01111 -0.03289 -0.04369 1.12275 D121 -0.29795 0.00128 -0.00796 0.02329 0.01535 -0.28261 D122 1.74704 0.00295 -0.01406 0.03238 0.01833 1.76538 D123 -2.39484 0.00246 -0.01426 0.02773 0.01351 -2.38133 D124 1.98627 -0.00265 0.00064 0.00803 0.00867 1.99494 D125 -2.25192 -0.00097 -0.00546 0.01712 0.01165 -2.24026 D126 -0.11061 -0.00147 -0.00567 0.01247 0.00683 -0.10378 D127 -2.26863 -0.00065 -0.00792 0.01845 0.01053 -2.25810 D128 -0.22364 0.00103 -0.01402 0.02754 0.01352 -0.21012 D129 1.91767 0.00054 -0.01423 0.02288 0.00870 1.92636 D130 -1.01964 0.00053 -0.01104 -0.00801 -0.01908 -1.03871 D131 1.11831 0.00044 -0.01002 -0.00775 -0.01781 1.10050 D132 -3.11215 0.00003 -0.00639 -0.01197 -0.01842 -3.13058 D133 3.02075 -0.00019 -0.02081 0.00035 -0.02041 3.00035 D134 -1.12448 -0.00027 -0.01979 0.00062 -0.01914 -1.14362 D135 0.92824 -0.00068 -0.01616 -0.00360 -0.01975 0.90849 D136 0.95711 0.00027 -0.01667 -0.00022 -0.01686 0.94026 D137 3.09506 0.00019 -0.01565 0.00005 -0.01559 3.07947 D138 -1.13541 -0.00022 -0.01202 -0.00417 -0.01620 -1.15161 D139 -0.77113 0.00194 0.00683 -0.01044 -0.00347 -0.77461 D140 -2.90076 0.00152 0.01121 -0.01224 -0.00094 -2.90171 D141 1.33629 0.00059 0.01078 -0.01618 -0.00531 1.33098 D142 -2.93545 0.00053 -0.00063 -0.00668 -0.00727 -2.94272 D143 1.21811 0.00011 0.00375 -0.00848 -0.00474 1.21336 D144 -0.82802 -0.00081 0.00332 -0.01242 -0.00911 -0.83713 D145 1.27530 0.00074 0.00540 -0.00792 -0.00249 1.27281 D146 -0.85433 0.00032 0.00978 -0.00973 0.00004 -0.85429 D147 -2.90046 -0.00061 0.00936 -0.01367 -0.00433 -2.90479 D148 2.86496 0.00082 -0.01237 0.00863 -0.00370 2.86126 D149 -1.40195 0.00157 -0.01257 0.01119 -0.00134 -1.40329 D150 -1.24278 -0.00149 -0.00532 0.00440 -0.00097 -1.24375 D151 0.77349 -0.00074 -0.00552 0.00697 0.00139 0.77489 D152 0.81798 0.00040 -0.01397 0.01100 -0.00296 0.81502 D153 2.83425 0.00116 -0.01416 0.01356 -0.00059 2.83366 D154 0.79739 -0.00020 0.06919 0.12655 0.19351 0.99090 D155 2.94385 -0.00061 0.06966 0.12159 0.19097 3.13482 D156 -1.30193 0.00139 0.07792 0.14278 0.22146 -1.08047 D157 -0.99538 -0.00090 0.00646 0.00371 0.01178 -0.98360 D158 -3.13454 -0.00035 0.00511 0.01258 0.01848 -3.11606 D159 1.08943 -0.00080 0.00403 0.01411 0.01851 1.10794 D160 3.11646 0.00075 0.00829 0.00743 0.01674 3.13320 D161 0.97730 0.00130 0.00694 0.01631 0.02345 1.00074 D162 -1.08192 0.00085 0.00586 0.01784 0.02348 -1.05844 D163 1.00280 -0.00008 0.00625 0.00687 0.01392 1.01672 D164 -1.13637 0.00047 0.00491 0.01574 0.02062 -1.11575 D165 3.08760 0.00002 0.00383 0.01727 0.02065 3.10826 D166 -2.69941 0.00020 -0.02511 0.00139 -0.02331 -2.72271 D167 -0.57944 0.00001 -0.02595 0.00899 -0.01747 -0.59692 D168 1.55173 -0.00082 -0.02706 0.00056 -0.02640 1.52533 D169 1.16917 -0.00026 -0.00049 -0.00788 -0.00833 1.16084 D170 -3.02329 -0.00044 -0.00343 -0.00307 -0.00656 -3.02985 D171 -0.97970 0.00044 -0.00038 -0.00074 -0.00109 -0.98079 D172 3.03382 -0.00069 0.01043 0.01028 0.02072 3.05453 D173 0.88978 0.00028 0.00450 0.01067 0.01517 0.90495 D174 -1.20456 0.00051 0.00187 0.01283 0.01470 -1.18986 D175 -0.59282 -0.00025 -0.07748 -0.13349 -0.20794 -0.80076 D176 -2.68719 0.00044 -0.06851 -0.11840 -0.18502 -2.87221 D177 1.51706 -0.00058 -0.07167 -0.14205 -0.21282 1.30424 D178 -2.69863 -0.00131 -0.07716 -0.12939 -0.20534 -2.90397 D179 1.49019 -0.00062 -0.06819 -0.11430 -0.18242 1.30777 D180 -0.58875 -0.00165 -0.07134 -0.13795 -0.21022 -0.79897 D181 1.55205 -0.00274 -0.08022 -0.15438 -0.23397 1.31809 D182 -0.54232 -0.00205 -0.07125 -0.13930 -0.21105 -0.75336 D183 -2.62126 -0.00307 -0.07440 -0.16294 -0.23885 -2.86010 D184 1.10902 0.00165 0.01367 0.11207 0.12808 1.23710 D185 -2.98238 0.00203 0.01555 0.10685 0.12475 -2.85763 D186 -0.97043 0.00178 0.01651 0.10890 0.12776 -0.84267 D187 -2.96813 -0.00184 0.00438 0.08107 0.08320 -2.88493 D188 -0.77635 -0.00145 0.00626 0.07585 0.07987 -0.69648 D189 1.23561 -0.00171 0.00722 0.07790 0.08288 1.31849 D190 -0.95969 0.00041 0.00329 0.10347 0.10665 -0.85304 D191 1.23209 0.00079 0.00517 0.09825 0.10332 1.33541 D192 -3.03914 0.00054 0.00613 0.10031 0.10633 -2.93281 D193 0.71083 0.00214 0.03857 0.07088 0.10796 0.81879 D194 2.85193 -0.00050 0.02768 0.05261 0.07950 2.93143 D195 -1.40192 0.00082 0.03115 0.07156 0.10282 -1.29910 D196 2.80419 0.00118 0.03823 0.05681 0.09407 2.89826 D197 -1.33790 -0.00146 0.02734 0.03853 0.06561 -1.27228 D198 0.69145 -0.00014 0.03080 0.05749 0.08893 0.78038 D199 -1.36538 0.00209 0.03922 0.06178 0.10055 -1.26483 D200 0.77572 -0.00055 0.02833 0.04350 0.07209 0.84781 D201 2.80506 0.00077 0.03179 0.06246 0.09541 2.90047 D202 -2.66236 0.00014 -0.00963 -0.04693 -0.05780 -2.72016 D203 1.50443 -0.00178 -0.00956 -0.04193 -0.05032 1.45411 D204 -0.61063 -0.00119 -0.00871 -0.04837 -0.05700 -0.66762 D205 -1.28450 -0.00074 -0.01464 -0.03618 -0.05384 -1.33834 D206 2.82979 -0.00014 -0.00234 -0.00844 -0.00770 2.82208 D207 0.79889 0.00041 -0.00791 -0.01514 -0.02309 0.77580 D208 3.13850 -0.00011 0.00472 0.00509 0.00981 -3.13488 D209 1.13235 -0.00106 0.00824 -0.00191 0.00633 1.13868 D210 0.99804 0.00097 -0.00120 0.01188 0.01068 1.00872 D211 -1.00810 0.00002 0.00232 0.00488 0.00720 -1.00090 D212 -1.07700 0.00090 -0.00020 0.01344 0.01325 -1.06375 D213 -3.08314 -0.00004 0.00333 0.00645 0.00977 -3.07337 Item Value Threshold Converged? Maximum Force 0.013546 0.002500 NO RMS Force 0.001911 0.001667 NO Maximum Displacement 0.786554 0.010000 NO RMS Displacement 0.177888 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.178820 -0.806090 -0.224921 2 6 0 -0.146989 -0.238013 0.305776 3 8 0 2.234659 -0.447601 0.676516 4 6 0 1.105424 -2.350425 -0.339107 5 6 0 -1.284367 -0.629469 -0.658682 6 8 0 -0.046558 1.173091 0.479694 7 6 0 3.102818 0.535876 0.221031 8 6 0 -0.075213 -2.754126 -1.225459 9 7 0 2.330253 -2.995566 -0.819612 10 8 0 -2.509183 0.068344 -0.407241 11 6 0 -1.428066 -2.153871 -0.783820 12 8 0 3.864681 -0.057594 -0.865937 13 6 0 4.053237 0.958730 1.385226 14 6 0 -3.024293 0.337311 0.908553 15 7 0 -2.539449 -2.490543 -1.685739 16 6 0 5.108867 0.555843 -1.189435 17 6 0 5.330560 0.119569 1.291943 18 8 0 3.418191 0.808583 2.636663 19 8 0 -3.684484 1.567050 0.880553 20 6 0 -4.030802 -0.727460 1.377631 21 6 0 6.097587 0.466838 0.007723 22 6 0 4.991353 1.969539 -1.776390 23 7 0 6.087840 0.256401 2.550948 24 6 0 -4.718181 1.622989 -0.104754 25 6 0 -5.126946 -0.853494 0.315580 26 8 0 -3.412407 -1.976728 1.637870 27 8 0 7.067809 -0.571857 -0.149160 28 8 0 4.216074 1.873598 -2.964491 29 6 0 -5.777638 0.508080 0.070646 30 6 0 -5.355819 3.016826 -0.013221 31 8 0 -6.070157 -1.827293 0.794044 32 8 0 -6.577010 0.376047 -1.115706 33 7 0 -4.457809 4.058705 -0.511717 34 1 0 1.375410 -0.376034 -1.213967 35 1 0 -0.307492 -0.672510 1.303030 36 1 0 0.930892 -2.725615 0.679706 37 1 0 -1.003794 -0.224062 -1.640295 38 1 0 -0.770958 1.594847 -0.009350 39 1 0 2.538256 1.389152 -0.176102 40 1 0 0.132694 -2.442428 -2.260892 41 1 0 -0.130935 -3.849702 -1.242676 42 1 0 3.108102 -2.667782 -0.247204 43 1 0 2.540483 -2.631193 -1.752377 44 1 0 -1.715948 -2.533668 0.199481 45 1 0 4.312202 2.019987 1.234636 46 1 0 -2.206044 0.439430 1.619945 47 1 0 -2.532510 -3.501067 -1.823649 48 1 0 -2.373269 -2.084922 -2.607947 49 1 0 5.501276 -0.062943 -2.003940 50 1 0 5.050839 -0.931758 1.201233 51 1 0 4.142444 0.523793 3.230708 52 1 0 -4.459776 -0.332866 2.312122 53 1 0 6.614182 1.434061 0.141894 54 1 0 4.545455 2.677722 -1.066579 55 1 0 6.016592 2.314327 -1.988145 56 1 0 6.783683 -0.486537 2.609667 57 1 0 6.617338 1.130085 2.549104 58 1 0 -4.301629 1.489777 -1.114794 59 1 0 -4.675568 -1.213764 -0.613238 60 1 0 -4.130874 -2.626381 1.536656 61 1 0 7.644484 -0.339628 -0.894193 62 1 0 4.068627 2.771204 -3.300551 63 1 0 -6.430429 0.743183 0.921418 64 1 0 -6.329416 2.988628 -0.542664 65 1 0 -5.570095 3.217339 1.044977 66 1 0 -6.517289 -2.186219 0.012958 67 1 0 -7.211835 1.108550 -1.127546 68 1 0 -4.912705 4.967549 -0.428869 69 1 0 -4.303281 3.919434 -1.512076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2410942 0.0545759 0.0514385 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3967.6222507327 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.89514127 A.U. after 12 cycles Convg = 0.3912D-08 -V/T = 2.0089 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008209299 RMS 0.001387228 Step number 25 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 9.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00208 0.00228 0.00259 0.00307 0.00383 Eigenvalues --- 0.00442 0.00479 0.00570 0.00656 0.00677 Eigenvalues --- 0.00708 0.00783 0.00814 0.00845 0.00931 Eigenvalues --- 0.01061 0.01200 0.01289 0.01302 0.01309 Eigenvalues --- 0.01359 0.01364 0.01429 0.01598 0.01885 Eigenvalues --- 0.02062 0.02550 0.02868 0.02955 0.03039 Eigenvalues --- 0.03214 0.03403 0.03696 0.03858 0.04135 Eigenvalues --- 0.04206 0.04337 0.04395 0.04446 0.04548 Eigenvalues --- 0.04555 0.04590 0.04600 0.04657 0.04667 Eigenvalues --- 0.04716 0.04765 0.04796 0.04856 0.04880 Eigenvalues --- 0.04912 0.05082 0.05192 0.05229 0.05278 Eigenvalues --- 0.05298 0.05502 0.05540 0.05557 0.05581 Eigenvalues --- 0.05665 0.05812 0.05883 0.05959 0.06013 Eigenvalues --- 0.06166 0.06334 0.06536 0.06682 0.06758 Eigenvalues --- 0.06858 0.06891 0.07033 0.07109 0.07206 Eigenvalues --- 0.07320 0.07402 0.07672 0.08515 0.08625 Eigenvalues --- 0.09159 0.09292 0.09691 0.10035 0.10479 Eigenvalues --- 0.10614 0.11024 0.11800 0.12047 0.12347 Eigenvalues --- 0.12995 0.13215 0.13816 0.14815 0.15497 Eigenvalues --- 0.15651 0.15912 0.15993 0.15996 0.16000 Eigenvalues --- 0.16002 0.16002 0.16008 0.16014 0.16018 Eigenvalues --- 0.16032 0.16070 0.16102 0.16197 0.16298 Eigenvalues --- 0.16474 0.16577 0.17117 0.17526 0.17733 Eigenvalues --- 0.18163 0.18281 0.18822 0.19502 0.19592 Eigenvalues --- 0.19821 0.20358 0.20446 0.21438 0.21801 Eigenvalues --- 0.22029 0.22725 0.24350 0.25459 0.25602 Eigenvalues --- 0.25722 0.26100 0.26420 0.26787 0.27015 Eigenvalues --- 0.27076 0.27286 0.27341 0.27360 0.27714 Eigenvalues --- 0.28177 0.28358 0.28819 0.31431 0.32974 Eigenvalues --- 0.33880 0.34153 0.34174 0.34273 0.34290 Eigenvalues --- 0.34309 0.34334 0.34363 0.34364 0.34402 Eigenvalues --- 0.34427 0.34432 0.34464 0.34505 0.34538 Eigenvalues --- 0.34563 0.34669 0.34746 0.34938 0.35325 Eigenvalues --- 0.35442 0.35506 0.35817 0.35979 0.36195 Eigenvalues --- 0.36341 0.37374 0.37755 0.37926 0.38808 Eigenvalues --- 0.39874 0.40739 0.41104 0.41130 0.41339 Eigenvalues --- 0.41681 0.42203 0.42231 0.42631 0.43873 Eigenvalues --- 0.43916 0.43957 0.44015 0.44062 0.44118 Eigenvalues --- 0.44182 0.44209 0.44646 0.51010 0.51283 Eigenvalues --- 0.51414 0.51455 0.51495 0.51671 0.51760 Eigenvalues --- 0.526551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.498 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09745125 RMS(Int)= 0.00253698 Iteration 2 RMS(Cart)= 0.00653524 RMS(Int)= 0.00026930 Iteration 3 RMS(Cart)= 0.00001253 RMS(Int)= 0.00026924 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026924 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90436 -0.00107 0.00000 -0.00187 -0.00189 2.90246 R2 2.70957 -0.00157 0.00000 0.00083 0.00083 2.71039 R3 2.92962 -0.00508 0.00000 -0.01775 -0.01781 2.91181 R4 2.07165 0.00163 0.00000 0.00459 0.00459 2.07624 R5 2.91352 -0.00395 0.00000 -0.01411 -0.01414 2.89938 R6 2.69347 -0.00021 0.00000 -0.00501 -0.00501 2.68846 R7 2.07790 0.00005 0.00000 -0.00142 -0.00142 2.07647 R8 2.62420 -0.00312 0.00000 -0.00754 -0.00754 2.61666 R9 2.89227 0.00244 0.00000 0.00882 0.00884 2.90111 R10 2.76914 -0.00119 0.00000 -0.00621 -0.00621 2.76293 R11 2.07802 -0.00012 0.00000 -0.00038 -0.00038 2.07763 R12 2.70590 -0.00130 0.00000 -0.00820 -0.00820 2.69770 R13 2.90312 0.00041 0.00000 -0.00133 -0.00126 2.90186 R14 2.07581 0.00273 0.00000 0.00658 0.00658 2.08240 R15 1.83391 0.00101 0.00000 0.00203 0.00203 1.83593 R16 2.74768 -0.00477 0.00000 -0.01471 -0.01471 2.73297 R17 2.95031 -0.00124 0.00000 -0.00598 -0.00599 2.94431 R18 2.07399 -0.00055 0.00000 0.00133 0.00133 2.07532 R19 2.91873 -0.00062 0.00000 -0.00053 -0.00051 2.91822 R20 2.08085 0.00107 0.00000 0.00432 0.00432 2.08516 R21 2.07327 -0.00038 0.00000 -0.00039 -0.00039 2.07288 R22 1.92728 0.00025 0.00000 0.00099 0.00099 1.92827 R23 1.93364 -0.00095 0.00000 -0.00199 -0.00199 1.93165 R24 2.71818 -0.00821 0.00000 -0.04394 -0.04394 2.67424 R25 2.77859 0.00174 0.00000 -0.00004 -0.00004 2.77855 R26 2.06491 0.00114 0.00000 0.00285 0.00285 2.06776 R27 2.69175 -0.00285 0.00000 -0.00391 -0.00387 2.68789 R28 2.89347 0.00185 0.00000 0.00901 0.00902 2.90249 R29 2.66707 -0.00492 0.00000 -0.00967 -0.00967 2.65740 R30 2.08385 0.00259 0.00000 0.00458 0.00458 2.08843 R31 2.63811 0.00552 0.00000 0.03426 0.03410 2.67221 R32 2.90725 -0.00187 0.00000 -0.01310 -0.01347 2.89378 R33 2.05801 0.00244 0.00000 0.01025 0.01025 2.06827 R34 1.92736 0.00026 0.00000 0.00005 0.00005 1.92741 R35 1.92957 0.00031 0.00000 0.00094 0.00094 1.93051 R36 2.93892 0.00045 0.00000 0.00439 0.00439 2.94331 R37 2.90112 -0.00166 0.00000 -0.00540 -0.00540 2.89572 R38 2.07035 0.00047 0.00000 0.00153 0.00153 2.07188 R39 2.90191 -0.00213 0.00000 -0.00665 -0.00668 2.89523 R40 2.78841 -0.00480 0.00000 -0.01512 -0.01512 2.77329 R41 2.06297 0.00177 0.00000 0.00557 0.00557 2.06854 R42 1.85013 0.00015 0.00000 0.00257 0.00257 1.85270 R43 2.70071 0.00202 0.00000 0.00528 0.00502 2.70573 R44 2.89404 -0.00423 0.00000 -0.01718 -0.01692 2.87712 R45 2.67969 -0.00150 0.00000 -0.01055 -0.01055 2.66914 R46 2.08127 0.00025 0.00000 0.00215 0.00215 2.08342 R47 2.70226 -0.00082 0.00000 -0.00537 -0.00537 2.69690 R48 2.08761 0.00027 0.00000 0.00089 0.00089 2.08849 R49 2.68703 -0.00216 0.00000 -0.00924 -0.00924 2.67779 R50 2.07369 0.00217 0.00000 0.00607 0.00607 2.07976 R51 2.08285 0.00123 0.00000 0.00514 0.00514 2.08798 R52 1.92678 -0.00132 0.00000 -0.00354 -0.00354 1.92324 R53 1.93057 -0.00047 0.00000 -0.00218 -0.00218 1.92840 R54 2.92526 0.00159 0.00000 0.00119 0.00150 2.92675 R55 2.90166 -0.00333 0.00000 -0.01038 -0.01038 2.89128 R56 2.07994 -0.00171 0.00000 -0.00697 -0.00697 2.07297 R57 2.88904 -0.00050 0.00000 -0.00543 -0.00524 2.88380 R58 2.71678 -0.00232 0.00000 -0.00541 -0.00541 2.71136 R59 2.06685 0.00159 0.00000 0.00485 0.00485 2.07170 R60 1.84041 -0.00020 0.00000 -0.00032 -0.00032 1.84009 R61 1.83368 -0.00038 0.00000 -0.00078 -0.00078 1.83290 R62 1.83252 -0.00069 0.00000 -0.00159 -0.00159 1.83093 R63 2.71481 -0.00221 0.00000 -0.00685 -0.00685 2.70795 R64 2.07459 0.00182 0.00000 0.00572 0.00572 2.08031 R65 2.76471 0.00028 0.00000 -0.00371 -0.00371 2.76100 R66 2.09495 -0.00055 0.00000 -0.00145 -0.00145 2.09350 R67 2.07518 -0.00091 0.00000 -0.00269 -0.00269 2.07249 R68 1.83104 -0.00007 0.00000 0.00040 0.00040 1.83144 R69 1.83187 -0.00054 0.00000 -0.00211 -0.00211 1.82976 R70 1.92696 -0.00063 0.00000 -0.00198 -0.00198 1.92497 R71 1.93085 -0.00143 0.00000 -0.00394 -0.00394 1.92691 A1 1.90258 0.00170 0.00000 0.00103 0.00115 1.90373 A2 1.93135 0.00075 0.00000 0.01434 0.01411 1.94547 A3 1.89782 -0.00029 0.00000 -0.00687 -0.00683 1.89099 A4 1.90734 -0.00280 0.00000 -0.01641 -0.01626 1.89108 A5 1.91459 0.00067 0.00000 0.00630 0.00624 1.92084 A6 1.91009 0.00001 0.00000 0.00174 0.00174 1.91184 A7 1.90343 0.00159 0.00000 0.01414 0.01397 1.91740 A8 1.92547 0.00066 0.00000 -0.00255 -0.00247 1.92300 A9 1.86819 -0.00013 0.00000 0.00439 0.00448 1.87267 A10 1.96024 -0.00294 0.00000 -0.02168 -0.02155 1.93869 A11 1.93835 -0.00126 0.00000 -0.02135 -0.02134 1.91701 A12 1.86589 0.00220 0.00000 0.02809 0.02786 1.89375 A13 2.01664 -0.00032 0.00000 -0.00935 -0.00935 2.00729 A14 1.91976 -0.00086 0.00000 0.00076 0.00053 1.92030 A15 2.00771 -0.00164 0.00000 -0.01178 -0.01167 1.99605 A16 1.85371 0.00107 0.00000 0.00035 0.00038 1.85410 A17 1.91638 0.00208 0.00000 0.01179 0.01188 1.92826 A18 1.90088 -0.00067 0.00000 -0.00713 -0.00709 1.89378 A19 1.86111 0.00001 0.00000 0.00558 0.00553 1.86664 A20 1.97952 -0.00159 0.00000 -0.01129 -0.01116 1.96836 A21 1.95185 -0.00065 0.00000 0.00012 -0.00010 1.95175 A22 1.85133 0.00149 0.00000 0.01057 0.01062 1.86195 A23 2.00189 0.00161 0.00000 0.00795 0.00801 2.00990 A24 1.76761 0.00084 0.00000 0.01074 0.01077 1.77837 A25 1.89369 -0.00155 0.00000 -0.01744 -0.01737 1.87632 A26 1.89249 -0.00208 0.00000 -0.01302 -0.01302 1.87947 A27 1.85846 -0.00038 0.00000 0.00988 0.00980 1.86826 A28 1.90478 0.00181 0.00000 0.01567 0.01556 1.92034 A29 1.92592 -0.00055 0.00000 -0.00851 -0.00844 1.91749 A30 1.92733 -0.00022 0.00000 0.00385 0.00366 1.93099 A31 1.89269 0.00033 0.00000 0.00032 0.00028 1.89296 A32 1.95239 -0.00099 0.00000 -0.01991 -0.01984 1.93255 A33 1.99058 -0.00000 0.00000 0.00216 0.00202 1.99260 A34 1.90101 0.00028 0.00000 0.00569 0.00572 1.90674 A35 1.88774 0.00056 0.00000 0.00042 0.00048 1.88821 A36 1.90101 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0.04473 -1.22755 D198 0.78038 0.00006 0.00000 0.05374 0.05387 0.83425 D199 -1.26483 0.00103 0.00000 0.06985 0.07009 -1.19473 D200 0.84781 0.00063 0.00000 0.06242 0.06252 0.91034 D201 2.90047 0.00088 0.00000 0.07143 0.07166 2.97213 D202 -2.72016 -0.00054 0.00000 -0.08781 -0.08789 -2.80805 D203 1.45411 -0.00144 0.00000 -0.07550 -0.07548 1.37863 D204 -0.66762 -0.00120 0.00000 -0.08893 -0.08887 -0.75650 D205 -1.33834 -0.00053 0.00000 -0.02691 -0.02753 -1.36587 D206 2.82208 -0.00080 0.00000 -0.01360 -0.01308 2.80900 D207 0.77580 0.00043 0.00000 0.00136 0.00147 0.77726 D208 -3.13488 0.00031 0.00000 0.02307 0.02309 -3.11179 D209 1.13868 -0.00050 0.00000 0.00395 0.00391 1.14260 D210 1.00872 0.00090 0.00000 0.02344 0.02346 1.03219 D211 -1.00090 0.00008 0.00000 0.00432 0.00429 -0.99661 D212 -1.06375 0.00061 0.00000 0.02502 0.02506 -1.03868 D213 -3.07337 -0.00020 0.00000 0.00591 0.00589 -3.06748 Item Value Threshold Converged? Maximum Force 0.008209 0.002500 NO RMS Force 0.001387 0.001667 YES Maximum Displacement 0.488789 0.010000 NO RMS Displacement 0.099463 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193193 -0.899064 -0.273558 2 6 0 -0.121279 -0.282083 0.226983 3 8 0 2.251090 -0.542730 0.627014 4 6 0 1.106683 -2.436214 -0.336348 5 6 0 -1.278362 -0.709548 -0.685411 6 8 0 -0.008968 1.135121 0.280998 7 6 0 3.096853 0.454417 0.171262 8 6 0 -0.104483 -2.860606 -1.178847 9 7 0 2.321462 -3.089398 -0.821464 10 8 0 -2.478143 0.022908 -0.436474 11 6 0 -1.441398 -2.235986 -0.723609 12 8 0 3.919441 -0.128573 -0.865580 13 6 0 3.980062 0.981226 1.341722 14 6 0 -2.967751 0.338766 0.853162 15 7 0 -2.591550 -2.589194 -1.568783 16 6 0 5.149931 0.521348 -1.159903 17 6 0 5.313798 0.219515 1.347359 18 8 0 3.329860 0.872344 2.583850 19 8 0 -3.605010 1.595260 0.731795 20 6 0 -3.995189 -0.668566 1.377192 21 6 0 6.098815 0.553625 0.074795 22 6 0 4.961816 1.902426 -1.796555 23 7 0 6.008306 0.463586 2.616937 24 6 0 -4.726620 1.668035 -0.155212 25 6 0 -5.132065 -0.779315 0.370581 26 8 0 -3.402550 -1.923084 1.641718 27 8 0 7.148938 -0.409124 -0.009314 28 8 0 4.212223 1.733905 -2.987215 29 6 0 -5.785571 0.584460 0.166010 30 6 0 -5.299288 3.084342 -0.071392 31 8 0 -6.051251 -1.738798 0.911984 32 8 0 -6.702577 0.429202 -0.924150 33 7 0 -4.406615 4.061323 -0.690532 34 1 0 1.402047 -0.501493 -1.276285 35 1 0 -0.291349 -0.657508 1.245581 36 1 0 0.949914 -2.777659 0.696898 37 1 0 -1.017291 -0.378504 -1.703527 38 1 0 -0.756060 1.509501 -0.214555 39 1 0 2.508421 1.270321 -0.269330 40 1 0 0.070631 -2.584215 -2.232641 41 1 0 -0.169416 -3.955400 -1.157875 42 1 0 3.104860 -2.738188 -0.269964 43 1 0 2.513681 -2.753757 -1.767646 44 1 0 -1.688492 -2.573900 0.287362 45 1 0 4.174681 2.048167 1.129315 46 1 0 -2.150728 0.458680 1.571481 47 1 0 -2.636176 -3.605361 -1.644217 48 1 0 -2.437012 -2.248464 -2.519387 49 1 0 5.608859 -0.113385 -1.927090 50 1 0 5.093710 -0.852234 1.313955 51 1 0 4.059538 0.696072 3.214482 52 1 0 -4.396863 -0.241161 2.310726 53 1 0 6.532799 1.564702 0.178752 54 1 0 4.460969 2.596877 -1.105088 55 1 0 5.967556 2.311401 -2.001637 56 1 0 6.748589 -0.225061 2.733268 57 1 0 6.464593 1.376333 2.610557 58 1 0 -4.383833 1.477159 -1.179616 59 1 0 -4.727178 -1.142698 -0.581197 60 1 0 -4.137061 -2.561443 1.607768 61 1 0 7.726246 -0.171175 -0.751509 62 1 0 4.021538 2.612416 -3.348601 63 1 0 -6.329687 0.836567 1.089188 64 1 0 -6.316527 3.071971 -0.509989 65 1 0 -5.410791 3.344318 0.988211 66 1 0 -6.602297 -2.047267 0.176827 67 1 0 -7.336908 1.159747 -0.885773 68 1 0 -4.798009 4.996993 -0.595741 69 1 0 -4.343472 3.881316 -1.692206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2390689 0.0547251 0.0513566 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3968.6664379565 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.89809917 A.U. after 12 cycles Convg = 0.3740D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004957118 RMS 0.000837811 Step number 26 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.56D-01 RLast= 5.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00208 0.00226 0.00259 0.00300 0.00411 Eigenvalues --- 0.00476 0.00510 0.00607 0.00663 0.00686 Eigenvalues --- 0.00726 0.00783 0.00825 0.00852 0.00892 Eigenvalues --- 0.01069 0.01160 0.01287 0.01305 0.01307 Eigenvalues --- 0.01356 0.01364 0.01430 0.01598 0.01891 Eigenvalues --- 0.02072 0.02654 0.02910 0.02938 0.03016 Eigenvalues --- 0.03198 0.03410 0.03707 0.03889 0.04111 Eigenvalues --- 0.04223 0.04256 0.04357 0.04433 0.04460 Eigenvalues --- 0.04545 0.04555 0.04570 0.04645 0.04650 Eigenvalues --- 0.04696 0.04718 0.04807 0.04875 0.04882 Eigenvalues --- 0.04922 0.05083 0.05167 0.05249 0.05260 Eigenvalues --- 0.05290 0.05505 0.05528 0.05575 0.05598 Eigenvalues --- 0.05707 0.05805 0.05840 0.05905 0.05984 Eigenvalues --- 0.06254 0.06452 0.06554 0.06711 0.06733 Eigenvalues --- 0.06829 0.06856 0.07018 0.07185 0.07224 Eigenvalues --- 0.07307 0.07453 0.07780 0.08542 0.08739 Eigenvalues --- 0.09234 0.09271 0.10002 0.10107 0.10476 Eigenvalues --- 0.10799 0.11061 0.11775 0.12001 0.12462 Eigenvalues --- 0.12962 0.13311 0.13675 0.14746 0.15492 Eigenvalues --- 0.15772 0.15955 0.15989 0.15995 0.15999 Eigenvalues --- 0.16002 0.16003 0.16010 0.16017 0.16025 Eigenvalues --- 0.16044 0.16055 0.16107 0.16199 0.16236 Eigenvalues --- 0.16323 0.16982 0.17348 0.17497 0.17972 Eigenvalues --- 0.18286 0.18377 0.18919 0.19506 0.19644 Eigenvalues --- 0.19881 0.20332 0.20961 0.21394 0.21620 Eigenvalues --- 0.22064 0.22811 0.24350 0.25335 0.25508 Eigenvalues --- 0.25772 0.26133 0.26525 0.26823 0.26938 Eigenvalues --- 0.27063 0.27187 0.27324 0.27379 0.27458 Eigenvalues --- 0.28241 0.28383 0.28846 0.31867 0.33083 Eigenvalues --- 0.33866 0.34026 0.34175 0.34256 0.34293 Eigenvalues --- 0.34309 0.34326 0.34361 0.34376 0.34400 Eigenvalues --- 0.34422 0.34433 0.34471 0.34491 0.34564 Eigenvalues --- 0.34583 0.34670 0.34727 0.34851 0.35278 Eigenvalues --- 0.35418 0.35535 0.35750 0.35977 0.36206 Eigenvalues --- 0.36271 0.36892 0.37497 0.37954 0.38719 Eigenvalues --- 0.39976 0.40500 0.41088 0.41127 0.41315 Eigenvalues --- 0.41625 0.42076 0.42448 0.42618 0.43861 Eigenvalues --- 0.43919 0.43953 0.44016 0.44020 0.44100 Eigenvalues --- 0.44155 0.44209 0.44414 0.51144 0.51310 Eigenvalues --- 0.51433 0.51460 0.51524 0.51673 0.51770 Eigenvalues --- 0.528761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.970 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.87756 0.12244 Cosine: 0.970 > 0.500 Length: 1.031 GDIIS step was calculated using 2 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.14228921 RMS(Int)= 0.00526244 Iteration 2 RMS(Cart)= 0.01011219 RMS(Int)= 0.00072285 Iteration 3 RMS(Cart)= 0.00008111 RMS(Int)= 0.00071925 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00071925 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90246 -0.00056 0.00023 -0.00304 -0.00281 2.89966 R2 2.71039 -0.00041 -0.00010 -0.00797 -0.00807 2.70232 R3 2.91181 -0.00041 0.00218 -0.01069 -0.00851 2.90330 R4 2.07624 0.00016 -0.00056 0.00398 0.00342 2.07966 R5 2.89938 0.00055 0.00173 -0.00677 -0.00504 2.89434 R6 2.68846 0.00196 0.00061 0.00331 0.00393 2.69239 R7 2.07647 0.00075 0.00017 0.00183 0.00201 2.07848 R8 2.61666 0.00084 0.00092 -0.00716 -0.00624 2.61042 R9 2.90111 0.00008 -0.00108 0.00392 0.00284 2.90395 R10 2.76293 0.00085 0.00076 -0.00128 -0.00052 2.76240 R11 2.07763 0.00006 0.00005 -0.00030 -0.00026 2.07738 R12 2.69770 0.00169 0.00100 0.00347 0.00448 2.70218 R13 2.90186 0.00183 0.00015 0.00452 0.00467 2.90653 R14 2.08240 0.00056 -0.00081 0.00404 0.00323 2.08563 R15 1.83593 0.00020 -0.00025 0.00187 0.00162 1.83755 R16 2.73297 -0.00139 0.00180 -0.01130 -0.00958 2.72339 R17 2.94431 -0.00175 0.00073 -0.00501 -0.00436 2.93996 R18 2.07532 -0.00110 -0.00016 -0.00333 -0.00349 2.07183 R19 2.91822 -0.00064 0.00006 0.00008 0.00014 2.91836 R20 2.08516 -0.00015 -0.00053 0.00122 0.00069 2.08585 R21 2.07288 -0.00019 0.00005 -0.00084 -0.00080 2.07208 R22 1.92827 -0.00004 -0.00012 0.00089 0.00077 1.92904 R23 1.93165 -0.00013 0.00024 -0.00098 -0.00073 1.93092 R24 2.67424 0.00496 0.00538 -0.00890 -0.00352 2.67072 R25 2.77855 0.00037 0.00000 0.00185 0.00186 2.78041 R26 2.06776 -0.00016 -0.00035 0.00166 0.00131 2.06907 R27 2.68789 -0.00044 0.00047 -0.00435 -0.00386 2.68402 R28 2.90249 0.00046 -0.00110 0.00558 0.00450 2.90700 R29 2.65740 -0.00140 0.00118 -0.00606 -0.00488 2.65252 R30 2.08843 0.00159 -0.00056 0.00685 0.00629 2.09472 R31 2.67221 -0.00390 -0.00418 0.00827 0.00387 2.67609 R32 2.89378 0.00219 0.00165 0.00316 0.00618 2.89996 R33 2.06827 -0.00102 -0.00126 0.00173 0.00048 2.06874 R34 1.92741 0.00019 -0.00001 0.00067 0.00067 1.92807 R35 1.93051 -0.00004 -0.00012 0.00048 0.00037 1.93087 R36 2.94331 0.00023 -0.00054 0.00272 0.00225 2.94555 R37 2.89572 0.00044 0.00066 -0.00069 -0.00003 2.89569 R38 2.07188 -0.00024 -0.00019 -0.00036 -0.00055 2.07133 R39 2.89523 -0.00102 0.00082 -0.00420 -0.00333 2.89190 R40 2.77329 -0.00106 0.00185 -0.00867 -0.00682 2.76647 R41 2.06854 0.00032 -0.00068 0.00371 0.00303 2.07157 R42 1.85270 -0.00080 -0.00031 -0.00066 -0.00098 1.85172 R43 2.70573 0.00077 -0.00061 0.00201 -0.00013 2.70561 R44 2.87712 -0.00035 0.00207 -0.00214 0.00155 2.87867 R45 2.66914 0.00088 0.00129 -0.00070 0.00059 2.66973 R46 2.08342 0.00025 -0.00026 0.00056 0.00030 2.08372 R47 2.69690 0.00025 0.00066 -0.00198 -0.00132 2.69558 R48 2.08849 0.00015 -0.00011 0.00090 0.00080 2.08929 R49 2.67779 0.00041 0.00113 -0.00322 -0.00209 2.67570 R50 2.07976 0.00032 -0.00074 0.00381 0.00306 2.08282 R51 2.08798 -0.00013 -0.00063 0.00147 0.00084 2.08882 R52 1.92324 -0.00012 0.00043 -0.00149 -0.00105 1.92219 R53 1.92840 0.00026 0.00027 -0.00026 0.00001 1.92841 R54 2.92675 -0.00063 -0.00018 -0.00859 -0.01023 2.91652 R55 2.89128 -0.00211 0.00127 -0.01378 -0.01250 2.87878 R56 2.07297 0.00166 0.00085 -0.00070 0.00016 2.07313 R57 2.88380 -0.00190 0.00064 -0.00153 -0.00076 2.88304 R58 2.71136 -0.00126 0.00066 -0.00571 -0.00505 2.70631 R59 2.07170 0.00014 -0.00059 0.00402 0.00342 2.07512 R60 1.84009 -0.00034 0.00004 -0.00055 -0.00051 1.83958 R61 1.83290 -0.00013 0.00010 -0.00022 -0.00012 1.83277 R62 1.83093 0.00002 0.00019 -0.00033 -0.00013 1.83080 R63 2.70795 0.00001 0.00084 -0.00240 -0.00156 2.70639 R64 2.08031 0.00006 -0.00070 0.00252 0.00182 2.08214 R65 2.76100 0.00103 0.00045 0.00202 0.00248 2.76348 R66 2.09350 0.00011 0.00018 -0.00179 -0.00161 2.09189 R67 2.07249 -0.00002 0.00033 -0.00172 -0.00139 2.07110 R68 1.83144 -0.00002 -0.00005 0.00056 0.00051 1.83195 R69 1.82976 0.00056 0.00026 -0.00041 -0.00015 1.82961 R70 1.92497 -0.00021 0.00024 -0.00104 -0.00080 1.92418 R71 1.92691 -0.00012 0.00048 -0.00195 -0.00147 1.92544 A1 1.90373 0.00089 -0.00014 0.00923 0.00906 1.91278 A2 1.94547 0.00035 -0.00173 0.00471 0.00303 1.94849 A3 1.89099 0.00061 0.00084 0.01220 0.01302 1.90401 A4 1.89108 -0.00139 0.00199 -0.02094 -0.01899 1.87209 A5 1.92084 -0.00015 -0.00076 -0.00357 -0.00449 1.91635 A6 1.91184 -0.00030 -0.00021 -0.00163 -0.00196 1.90988 A7 1.91740 -0.00043 -0.00171 0.00025 -0.00145 1.91595 A8 1.92300 0.00061 0.00030 0.00215 0.00239 1.92540 A9 1.87267 -0.00004 -0.00055 -0.00294 -0.00351 1.86916 A10 1.93869 -0.00009 0.00264 -0.01330 -0.01067 1.92802 A11 1.91701 0.00027 0.00261 -0.00199 0.00063 1.91764 A12 1.89375 -0.00031 -0.00341 0.01639 0.01301 1.90676 A13 2.00729 0.00333 0.00115 -0.00193 -0.00079 2.00650 A14 1.92030 0.00055 -0.00007 0.00156 0.00150 1.92180 A15 1.99605 -0.00037 0.00143 -0.01339 -0.01196 1.98409 A16 1.85410 0.00029 -0.00005 0.01003 0.00997 1.86407 A17 1.92826 -0.00037 -0.00145 0.00503 0.00355 1.93181 A18 1.89378 -0.00005 0.00087 -0.00215 -0.00130 1.89248 A19 1.86664 -0.00002 -0.00068 -0.00059 -0.00124 1.86541 A20 1.96836 -0.00162 0.00137 -0.00842 -0.00706 1.96130 A21 1.95175 -0.00008 0.00001 0.00017 0.00020 1.95196 A22 1.86195 0.00077 -0.00130 0.01048 0.00918 1.87113 A23 2.00990 0.00176 -0.00098 0.00129 0.00028 2.01018 A24 1.77837 0.00003 -0.00132 0.00802 0.00671 1.78508 A25 1.87632 -0.00087 0.00213 -0.01006 -0.00794 1.86839 A26 1.87947 0.00030 0.00159 -0.00583 -0.00424 1.87523 A27 1.86826 -0.00061 -0.00120 -0.01484 -0.01588 1.85238 A28 1.92034 -0.00046 -0.00190 0.00272 0.00090 1.92124 A29 1.91749 0.00067 0.00103 0.00846 0.00944 1.92693 A30 1.93099 -0.00019 -0.00045 -0.00248 -0.00342 1.92756 A31 1.89296 0.00026 -0.00003 0.00943 0.00957 1.90253 A32 1.93255 0.00031 0.00243 -0.00344 -0.00093 1.93162 A33 1.99260 -0.00068 -0.00025 -0.00299 -0.00322 1.98938 A34 1.90674 -0.00010 -0.00070 -0.00255 -0.00326 1.90348 A35 1.88821 0.00066 -0.00006 0.00850 0.00843 1.89664 A36 1.89401 0.00046 0.00086 0.00003 0.00087 1.89487 A37 1.92497 -0.00032 0.00017 -0.00589 -0.00572 1.91925 A38 1.85215 0.00002 -0.00002 0.00334 0.00333 1.85547 A39 1.88051 -0.00082 0.00092 -0.00924 -0.00831 1.87220 A40 1.89302 0.00033 -0.00036 0.00510 0.00474 1.89776 A41 1.81615 0.00039 -0.00031 0.00654 0.00624 1.82240 A42 2.17027 -0.00202 -0.00091 -0.01154 -0.01244 2.15782 A43 1.89387 0.00012 0.00123 -0.00007 0.00117 1.89504 A44 1.91361 0.00068 0.00153 0.00100 0.00250 1.91611 A45 1.88386 0.00007 -0.00151 0.00501 0.00350 1.88735 A46 1.99390 -0.00095 -0.00173 -0.00154 -0.00327 1.99063 A47 1.92086 -0.00021 0.00131 -0.00861 -0.00730 1.91356 A48 1.85486 0.00034 -0.00089 0.00467 0.00375 1.85860 A49 2.04453 0.00032 -0.00062 -0.00880 -0.00991 2.03462 A50 1.90426 0.00017 -0.00172 0.00682 0.00475 1.90901 A51 1.95549 -0.00077 -0.00221 0.00308 0.00102 1.95651 A52 1.85654 0.00053 0.00255 -0.00135 0.00123 1.85777 A53 1.93892 0.00039 0.00148 -0.00335 -0.00173 1.93719 A54 1.90347 -0.00105 -0.00043 -0.01558 -0.01593 1.88753 A55 1.90281 0.00071 0.00041 0.00985 0.01016 1.91297 A56 1.85045 0.00092 0.00509 0.00024 0.00637 1.85682 A57 1.97922 0.00107 -0.00178 0.00979 0.00725 1.98647 A58 1.94366 -0.00048 -0.00239 0.01856 0.01565 1.95932 A59 1.88759 0.00070 -0.00066 -0.01545 -0.01815 1.86943 A60 1.87066 -0.00311 -0.00122 -0.02677 -0.02749 1.84317 A61 1.92659 0.00067 0.00117 0.00956 0.01182 1.93842 A62 1.89238 0.00108 -0.00147 0.01039 0.00893 1.90131 A63 1.91391 -0.00094 0.00047 -0.00774 -0.00726 1.90665 A64 1.84429 -0.00007 0.00003 -0.00079 -0.00073 1.84356 A65 1.95247 0.00013 -0.00219 -0.00303 -0.00538 1.94709 A66 1.97316 0.00008 0.00334 -0.00854 -0.00527 1.96789 A67 1.81561 -0.00016 -0.00049 0.00288 0.00242 1.81803 A68 1.96651 -0.00052 0.00136 -0.01078 -0.00952 1.95699 A69 1.88777 -0.00016 0.00007 0.00270 0.00291 1.89067 A70 1.85713 0.00069 -0.00244 0.02001 0.01756 1.87469 A71 1.91106 0.00050 0.00130 -0.00523 -0.00412 1.90694 A72 1.90883 0.00010 -0.00082 -0.00235 -0.00316 1.90567 A73 1.88689 -0.00059 0.00106 -0.00609 -0.00500 1.88189 A74 2.02618 -0.00080 -0.00049 -0.00770 -0.00814 2.01803 A75 1.86627 0.00012 -0.00190 0.01487 0.01297 1.87924 A76 1.85916 0.00065 0.00094 0.00716 0.00809 1.86726 A77 1.81107 0.00004 -0.00024 -0.00029 -0.00052 1.81054 A78 2.03908 -0.00418 -0.00824 -0.04390 -0.05900 1.98008 A79 1.89928 0.00013 -0.00114 0.01295 0.00998 1.90925 A80 1.94640 0.00065 0.00179 -0.00149 0.00092 1.94732 A81 1.85375 -0.00059 -0.00173 -0.00108 -0.00243 1.85132 A82 1.95252 -0.00051 -0.00074 0.00794 0.00770 1.96022 A83 1.89228 0.00069 0.00300 -0.01369 -0.01021 1.88207 A84 1.91623 -0.00035 -0.00115 -0.00541 -0.00689 1.90935 A85 1.91960 -0.00088 -0.00034 -0.00257 -0.00311 1.91649 A86 1.96880 0.00044 0.00012 0.00589 0.00608 1.97488 A87 1.91002 0.00022 0.00103 -0.00437 -0.00336 1.90666 A88 1.85341 0.00040 -0.00159 0.01016 0.00863 1.86203 A89 1.89925 0.00006 0.00096 -0.00927 -0.00829 1.89096 A90 1.91109 -0.00024 -0.00023 -0.00006 -0.00029 1.91080 A91 1.88269 0.00059 -0.00100 0.00957 0.00853 1.89121 A92 1.94286 -0.00136 0.00192 -0.01743 -0.01549 1.92737 A93 1.87441 0.00111 -0.00111 0.01371 0.01257 1.88698 A94 1.94145 0.00048 0.00003 0.00050 0.00055 1.94200 A95 1.94934 -0.00062 -0.00024 -0.00056 -0.00092 1.94843 A96 1.87265 -0.00021 0.00039 -0.00573 -0.00529 1.86736 A97 1.90771 0.00062 0.00016 0.00144 0.00160 1.90931 A98 1.93366 -0.00116 -0.00146 -0.00309 -0.00454 1.92911 A99 1.85532 0.00036 -0.00142 0.00786 0.00645 1.86177 A100 1.95148 0.00259 0.00227 -0.05308 -0.05633 1.89516 A101 1.88211 -0.00307 -0.00148 -0.01492 -0.01429 1.86782 A102 1.90169 0.00088 0.00382 0.01771 0.02284 1.92453 A103 1.96099 -0.00081 -0.00231 0.01404 0.01363 1.97461 A104 1.86043 -0.00004 -0.00125 0.02329 0.02229 1.88272 A105 1.90625 0.00056 -0.00097 0.01520 0.01280 1.91905 A106 1.92132 -0.00069 -0.00012 -0.00199 -0.00376 1.91756 A107 1.85203 0.00143 0.00217 0.00191 0.00529 1.85731 A108 1.89899 -0.00005 -0.00022 -0.00028 -0.00067 1.89832 A109 1.95396 -0.00063 0.00046 -0.00352 -0.00252 1.95144 A110 1.91558 -0.00001 -0.00065 -0.00390 -0.00421 1.91138 A111 1.92042 -0.00001 -0.00160 0.00806 0.00616 1.92658 A112 1.83304 -0.00065 -0.00156 0.00572 0.00415 1.83719 A113 1.89396 -0.00029 -0.00051 -0.00005 -0.00056 1.89340 A114 1.88566 -0.00017 0.00004 -0.00172 -0.00168 1.88397 A115 1.93933 -0.00100 0.00106 -0.02865 -0.03225 1.90707 A116 1.93431 0.00104 -0.00028 0.01469 0.01640 1.95071 A117 1.93013 -0.00061 -0.00145 -0.00248 -0.00359 1.92654 A118 1.85375 0.00010 0.00103 0.00382 0.00683 1.86058 A119 1.87959 0.00095 0.00203 -0.00071 0.00209 1.88168 A120 1.92463 -0.00046 -0.00230 0.01319 0.01003 1.93465 A121 1.94668 0.00064 0.00055 -0.00164 -0.00110 1.94558 A122 1.88773 -0.00104 0.00019 -0.00381 -0.00362 1.88411 A123 1.88643 -0.00022 -0.00080 0.00003 -0.00076 1.88567 A124 1.98309 0.00035 -0.00084 0.00074 -0.00010 1.98299 A125 1.88918 -0.00003 0.00065 0.00117 0.00182 1.89099 A126 1.86690 0.00026 0.00022 0.00375 0.00397 1.87087 A127 1.86593 -0.00072 -0.00070 -0.00204 -0.00274 1.86320 A128 1.88318 0.00082 -0.00030 0.00389 0.00360 1.88678 A129 1.91774 -0.00004 -0.00088 0.00334 0.00246 1.92019 A130 1.91354 -0.00012 -0.00087 0.00024 -0.00063 1.91291 A131 1.85184 0.00028 -0.00113 0.00669 0.00557 1.85741 D1 -3.09297 0.00107 -0.00529 0.01933 0.01406 -3.07891 D2 1.04881 0.00107 -0.00766 0.03445 0.02682 1.07563 D3 -1.00967 0.00113 -0.00344 0.01535 0.01195 -0.99773 D4 -1.00554 0.00014 -0.00399 0.00225 -0.00178 -1.00732 D5 3.13624 0.00014 -0.00636 0.01736 0.01098 -3.13597 D6 1.07775 0.00020 -0.00214 -0.00173 -0.00389 1.07386 D7 1.09933 0.00038 -0.00478 0.01110 0.00631 1.10564 D8 -1.04208 0.00037 -0.00714 0.02622 0.01906 -1.02301 D9 -3.10056 0.00043 -0.00292 0.00712 0.00420 -3.09637 D10 -1.80956 0.00018 -0.00723 0.04318 0.03595 -1.77361 D11 2.35283 0.00006 -0.00625 0.04466 0.03847 2.39130 D12 0.26278 0.00137 -0.00675 0.06153 0.05471 0.31749 D13 0.94718 0.00052 0.00422 -0.00236 0.00187 0.94904 D14 3.12922 0.00018 0.00331 -0.00458 -0.00126 3.12796 D15 -1.09932 0.00014 0.00325 -0.00624 -0.00301 -1.10233 D16 3.04207 0.00094 0.00426 -0.00162 0.00264 3.04471 D17 -1.05907 0.00060 0.00335 -0.00384 -0.00049 -1.05956 D18 0.99558 0.00055 0.00329 -0.00549 -0.00225 0.99333 D19 -1.14543 -0.00025 0.00440 -0.01951 -0.01507 -1.16050 D20 1.03662 -0.00060 0.00349 -0.02174 -0.01820 1.01842 D21 3.09127 -0.00064 0.00344 -0.02339 -0.01995 3.07131 D22 -2.94620 0.00051 0.00138 -0.00848 -0.00709 -2.95330 D23 1.03884 -0.00043 0.00151 -0.00281 -0.00130 1.03755 D24 -1.00802 0.00019 -0.00027 0.00290 0.00262 -1.00540 D25 -0.81409 0.00092 0.00235 -0.01450 -0.01212 -0.82621 D26 -3.11223 -0.00002 0.00248 -0.00882 -0.00632 -3.11855 D27 1.12409 0.00060 0.00070 -0.00312 -0.00241 1.12168 D28 1.28103 0.00066 0.00154 -0.00385 -0.00232 1.27871 D29 -1.01711 -0.00028 0.00167 0.00182 0.00348 -1.01363 D30 -3.06397 0.00034 -0.00011 0.00752 0.00739 -3.05658 D31 2.22176 0.00125 -0.00314 0.22571 0.22256 2.44432 D32 0.09291 0.00144 -0.00298 0.23288 0.22990 0.32282 D33 -2.01597 0.00136 -0.00559 0.23296 0.22738 -1.78859 D34 -1.27244 -0.00045 0.00812 -0.11668 -0.10875 -1.38119 D35 2.91159 0.00041 0.01040 -0.10632 -0.09573 2.81586 D36 0.77958 -0.00012 0.00794 -0.10936 -0.10143 0.67815 D37 -0.93777 -0.00029 -0.00028 0.00246 0.00218 -0.93559 D38 1.18625 -0.00024 0.00014 -0.00145 -0.00130 1.18494 D39 -3.08799 0.00009 -0.00028 0.00575 0.00547 -3.08252 D40 3.12504 0.00006 -0.00101 0.01497 0.01397 3.13900 D41 -1.03414 0.00011 -0.00059 0.01106 0.01048 -1.02365 D42 0.97482 0.00044 -0.00101 0.01825 0.01726 0.99207 D43 1.08387 0.00033 0.00012 0.01411 0.01423 1.09810 D44 -3.07530 0.00038 0.00054 0.01020 0.01074 -3.06455 D45 -1.06635 0.00071 0.00012 0.01739 0.01752 -1.04883 D46 0.90745 0.00003 0.00008 -0.00600 -0.00592 0.90153 D47 -1.04851 -0.00018 0.00016 -0.01150 -0.01133 -1.05984 D48 3.08528 0.00018 -0.00010 -0.01013 -0.01021 3.07507 D49 1.12932 -0.00004 -0.00002 -0.01563 -0.01563 1.11370 D50 -1.14002 -0.00010 -0.00023 -0.01032 -0.01057 -1.15059 D51 -3.09598 -0.00031 -0.00015 -0.01582 -0.01598 -3.11196 D52 -0.74100 0.00083 0.00377 -0.01311 -0.00936 -0.75036 D53 1.52789 0.00081 0.00418 -0.01977 -0.01557 1.51231 D54 -2.73054 0.00060 0.00545 -0.02620 -0.02076 -2.75129 D55 -0.99008 -0.00024 0.00150 -0.00130 0.00019 -0.98989 D56 3.10452 0.00041 0.00180 0.00002 0.00183 3.10635 D57 1.09111 -0.00038 0.00289 -0.00879 -0.00589 1.08521 D58 3.01616 0.00055 0.00043 0.00948 0.00990 3.02606 D59 0.82758 0.00120 0.00073 0.01080 0.01154 0.83911 D60 -1.18584 0.00040 0.00182 0.00199 0.00382 -1.18202 D61 1.04811 0.00012 0.00123 0.00538 0.00659 1.05471 D62 -1.14047 0.00077 0.00153 0.00670 0.00823 -1.13224 D63 3.12930 -0.00003 0.00262 -0.00211 0.00051 3.12981 D64 -2.76717 0.00056 -0.00046 -0.04765 -0.04813 -2.81530 D65 -0.67483 -0.00048 -0.00371 -0.05483 -0.05847 -0.73330 D66 1.44798 -0.00004 -0.00101 -0.05453 -0.05556 1.39242 D67 1.63839 -0.00057 -0.00139 0.03074 0.02934 1.66773 D68 -0.51611 -0.00067 -0.00058 0.02805 0.02745 -0.48866 D69 -2.59378 -0.00143 -0.00141 0.01519 0.01371 -2.58007 D70 -0.42242 0.00058 0.00150 0.04887 0.05036 -0.37205 D71 -2.57691 0.00048 0.00230 0.04617 0.04847 -2.52844 D72 1.62860 -0.00028 0.00147 0.03331 0.03473 1.66333 D73 -2.52174 0.00017 0.00023 0.04093 0.04122 -2.48051 D74 1.60695 0.00007 0.00103 0.03823 0.03933 1.64628 D75 -0.47072 -0.00070 0.00020 0.02537 0.02559 -0.44513 D76 0.95150 0.00003 -0.00235 -0.00137 -0.00371 0.94779 D77 3.09216 0.00036 -0.00065 -0.00119 -0.00184 3.09032 D78 -1.10630 0.00000 -0.00202 -0.00245 -0.00445 -1.11075 D79 -1.17951 0.00029 -0.00191 0.00392 0.00201 -1.17750 D80 0.96115 0.00061 -0.00021 0.00410 0.00388 0.96503 D81 3.04588 0.00026 -0.00158 0.00284 0.00127 3.04715 D82 3.08168 0.00018 -0.00248 0.00315 0.00068 3.08236 D83 -1.06084 0.00050 -0.00078 0.00332 0.00254 -1.05830 D84 1.02388 0.00014 -0.00215 0.00206 -0.00007 1.02382 D85 2.56198 -0.00221 -0.00132 -0.02579 -0.02604 2.53594 D86 -1.65267 -0.00015 0.00016 -0.03908 -0.04011 -1.69278 D87 0.53298 0.00121 -0.00151 -0.00360 -0.00500 0.52799 D88 3.06059 0.00004 -0.00360 0.05436 0.05076 3.11135 D89 1.05488 0.00003 -0.00308 0.05372 0.05065 1.10553 D90 0.93071 0.00004 -0.00513 0.05479 0.04964 0.98035 D91 -1.07500 0.00003 -0.00461 0.05415 0.04953 -1.02546 D92 -1.19079 0.00065 -0.00509 0.06329 0.05821 -1.13259 D93 3.08668 0.00064 -0.00458 0.06265 0.05809 -3.13841 D94 1.06504 0.00051 0.00403 0.01755 0.02141 1.08645 D95 -1.17733 0.00105 0.00120 0.04230 0.04337 -1.13396 D96 3.09863 0.00029 0.00282 0.02094 0.02363 3.12226 D97 1.14363 0.00009 0.00048 -0.01418 -0.01384 1.12980 D98 -2.90129 -0.00051 0.00020 -0.02959 -0.02946 -2.93076 D99 -0.88364 0.00000 0.00145 -0.02567 -0.02427 -0.90792 D100 -2.97524 -0.00051 -0.00253 -0.00778 -0.01040 -2.98563 D101 -0.73698 -0.00110 -0.00281 -0.02319 -0.02602 -0.76300 D102 1.28067 -0.00059 -0.00156 -0.01927 -0.02083 1.25984 D103 -0.87752 -0.00006 -0.00137 -0.00773 -0.00913 -0.88665 D104 1.36074 -0.00066 -0.00165 -0.02314 -0.02475 1.33598 D105 -2.90480 -0.00015 -0.00040 -0.01923 -0.01957 -2.92437 D106 2.56558 -0.00021 -0.00514 0.05491 0.04963 2.61521 D107 0.43070 -0.00016 -0.00240 0.04631 0.04402 0.47471 D108 -1.66741 0.00044 -0.00307 0.06135 0.05831 -1.60910 D109 1.07666 0.00095 -0.01200 -0.08629 -0.09701 0.97964 D110 -1.05157 -0.00123 -0.01243 -0.08963 -0.09929 -1.15086 D111 -3.12879 -0.00069 -0.01280 -0.07802 -0.08943 3.06496 D112 -0.97353 0.00010 0.00354 -0.02755 -0.02368 -0.99720 D113 1.18859 -0.00002 0.00300 -0.00937 -0.00607 1.18252 D114 -3.00745 -0.00045 0.00152 -0.01742 -0.01539 -3.02284 D115 1.07345 0.00234 0.00836 -0.03159 -0.02347 1.04998 D116 -3.04762 0.00222 0.00781 -0.01341 -0.00587 -3.05349 D117 -0.96048 0.00179 0.00633 -0.02146 -0.01518 -0.97566 D118 3.11488 -0.00062 0.00714 -0.06750 -0.06046 3.05442 D119 -1.00619 -0.00074 0.00660 -0.04932 -0.04285 -1.04904 D120 1.08095 -0.00117 0.00512 -0.05737 -0.05217 1.02878 D121 -0.26340 0.00014 -0.00235 0.02401 0.02163 -0.24177 D122 1.80213 0.00033 -0.00450 0.03885 0.03433 1.83646 D123 -2.34894 0.00047 -0.00397 0.03965 0.03568 -2.31326 D124 1.98248 -0.00008 0.00152 0.00052 0.00205 1.98453 D125 -2.23517 0.00011 -0.00062 0.01536 0.01475 -2.22042 D126 -0.10306 0.00025 -0.00009 0.01616 0.01610 -0.08696 D127 -2.25283 0.00036 -0.00065 0.02059 0.01993 -2.23291 D128 -0.18730 0.00055 -0.00279 0.03543 0.03263 -0.15468 D129 1.94481 0.00069 -0.00226 0.03623 0.03398 1.97879 D130 -1.02010 -0.00002 -0.00228 0.06283 0.06054 -0.95956 D131 1.11445 0.00011 -0.00171 0.05887 0.05711 1.17156 D132 -3.12367 -0.00024 -0.00085 0.05054 0.04959 -3.07408 D133 3.02801 0.00018 -0.00339 0.08376 0.08046 3.10847 D134 -1.12063 0.00031 -0.00282 0.07980 0.07703 -1.04359 D135 0.92444 -0.00003 -0.00195 0.07147 0.06952 0.99395 D136 0.96211 0.00024 -0.00268 0.07382 0.07118 1.03329 D137 3.09665 0.00037 -0.00210 0.06985 0.06776 -3.11878 D138 -1.14147 0.00002 -0.00124 0.06152 0.06024 -1.08123 D139 -0.77046 0.00020 -0.00051 -0.02094 -0.02136 -0.79182 D140 -2.90583 -0.00007 0.00050 -0.03283 -0.03227 -2.93810 D141 1.32164 -0.00002 0.00114 -0.03352 -0.03231 1.28932 D142 -2.94181 0.00026 -0.00011 -0.00751 -0.00762 -2.94943 D143 1.20601 -0.00000 0.00090 -0.01940 -0.01852 1.18749 D144 -0.84971 0.00004 0.00154 -0.02009 -0.01857 -0.86828 D145 1.26986 -0.00016 0.00036 -0.02266 -0.02229 1.24757 D146 -0.86551 -0.00043 0.00137 -0.03455 -0.03319 -0.89870 D147 -2.92123 -0.00039 0.00201 -0.03524 -0.03324 -2.95447 D148 2.87105 -0.00007 -0.00120 0.04138 0.04019 2.91124 D149 -1.37332 0.00007 -0.00367 0.05002 0.04636 -1.32696 D150 -1.23964 0.00008 -0.00050 0.02648 0.02597 -1.21367 D151 0.79918 0.00021 -0.00297 0.03512 0.03213 0.83131 D152 0.83576 0.00021 -0.00254 0.04584 0.04331 0.87907 D153 2.87458 0.00035 -0.00501 0.05449 0.04947 2.92405 D154 0.92432 0.00239 0.00815 0.19451 0.19966 1.12398 D155 3.08850 0.00092 0.00567 0.16686 0.17250 -3.02219 D156 -1.12757 0.00034 0.00577 0.18633 0.19225 -0.93532 D157 -1.03060 0.00065 0.00576 0.03801 0.04432 -0.98628 D158 3.13497 0.00093 0.00394 0.04221 0.04629 -3.10192 D159 1.06919 0.00019 0.00475 0.03185 0.03650 1.10569 D160 3.09411 0.00008 0.00479 0.02535 0.03059 3.12470 D161 0.97650 0.00036 0.00297 0.02955 0.03255 1.00905 D162 -1.08928 -0.00038 0.00378 0.01919 0.02276 -1.06652 D163 0.97849 0.00038 0.00468 0.03628 0.04120 1.01970 D164 -1.13912 0.00066 0.00286 0.04048 0.04317 -1.09595 D165 3.07829 -0.00008 0.00367 0.03012 0.03338 3.11166 D166 -2.74960 -0.00031 0.00329 -0.02939 -0.02542 -2.77501 D167 -0.61788 -0.00004 0.00257 -0.00801 -0.00613 -0.62401 D168 1.48383 0.00025 0.00508 -0.02374 -0.01865 1.46518 D169 1.14382 0.00029 0.00208 -0.00376 -0.00165 1.14218 D170 -3.03552 -0.00027 0.00069 0.00323 0.00389 -3.03164 D171 -0.98769 -0.00011 0.00084 -0.00214 -0.00129 -0.98898 D172 3.05170 -0.00082 0.00035 -0.00942 -0.00907 3.04263 D173 0.91629 0.00018 -0.00139 0.00558 0.00419 0.92048 D174 -1.17559 0.00055 -0.00175 0.01290 0.01115 -1.16444 D175 -0.80901 -0.00212 0.00101 -0.17217 -0.16922 -0.97823 D176 -2.86584 -0.00227 -0.00078 -0.16813 -0.16741 -3.03325 D177 1.27740 -0.00198 0.00329 -0.19334 -0.18923 1.08817 D178 -2.92823 0.00058 0.00297 -0.12433 -0.12083 -3.04906 D179 1.29812 0.00043 0.00118 -0.12029 -0.11902 1.17910 D180 -0.84182 0.00072 0.00525 -0.14550 -0.14084 -0.98266 D181 1.26749 0.00038 0.00619 -0.16600 -0.16006 1.10743 D182 -0.78934 0.00023 0.00441 -0.16196 -0.15825 -0.94759 D183 -2.92929 0.00053 0.00847 -0.18716 -0.18007 -3.10935 D184 1.23169 -0.00028 0.00066 0.07781 0.08032 1.31201 D185 -2.85852 -0.00014 0.00011 0.07488 0.07684 -2.78168 D186 -0.84305 -0.00049 0.00005 0.07733 0.07922 -0.76383 D187 -2.89308 0.00028 0.00100 0.00925 0.00851 -2.88457 D188 -0.70010 0.00042 0.00044 0.00632 0.00502 -0.69508 D189 1.31537 0.00007 0.00038 0.00877 0.00741 1.32277 D190 -0.83251 0.00010 -0.00251 0.05674 0.05413 -0.77838 D191 1.36047 0.00024 -0.00307 0.05381 0.05065 1.41112 D192 -2.90725 -0.00011 -0.00313 0.05626 0.05303 -2.85422 D193 0.89501 -0.00079 -0.00933 0.06132 0.05017 0.94518 D194 3.00008 -0.00004 -0.00841 0.06528 0.05592 3.05601 D195 -1.22130 -0.00005 -0.00952 0.08224 0.07228 -1.14903 D196 2.95057 0.00015 -0.00640 0.06021 0.05274 3.00331 D197 -1.22755 0.00090 -0.00548 0.06417 0.05850 -1.16905 D198 0.83425 0.00089 -0.00660 0.08113 0.07486 0.90910 D199 -1.19473 -0.00030 -0.00858 0.06534 0.05592 -1.13882 D200 0.91034 0.00045 -0.00766 0.06930 0.06167 0.97201 D201 2.97213 0.00044 -0.00877 0.08627 0.07803 3.05016 D202 -2.80805 -0.00135 0.01076 -0.11947 -0.10917 -2.91722 D203 1.37863 -0.00106 0.00924 -0.11626 -0.10650 1.27214 D204 -0.75650 -0.00060 0.01088 -0.11456 -0.10374 -0.86024 D205 -1.36587 -0.00025 0.00337 -0.06833 -0.06661 -1.43249 D206 2.80900 0.00031 0.00160 -0.04432 -0.04100 2.76800 D207 0.77726 -0.00063 -0.00018 -0.05231 -0.05256 0.72470 D208 -3.11179 0.00005 -0.00283 0.03208 0.02925 -3.08254 D209 1.14260 -0.00019 -0.00048 0.02192 0.02144 1.16404 D210 1.03219 0.00067 -0.00287 0.03783 0.03496 1.06715 D211 -0.99661 0.00043 -0.00053 0.02767 0.02715 -0.96946 D212 -1.03868 0.00015 -0.00307 0.03188 0.02881 -1.00987 D213 -3.06748 -0.00009 -0.00072 0.02173 0.02100 -3.04648 Item Value Threshold Converged? Maximum Force 0.004957 0.002500 NO RMS Force 0.000838 0.001667 YES Maximum Displacement 0.925750 0.010000 NO RMS Displacement 0.145474 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174656 -0.964031 -0.318874 2 6 0 -0.124698 -0.328721 0.193516 3 8 0 2.248807 -0.640724 0.568026 4 6 0 1.073368 -2.496096 -0.372831 5 6 0 -1.294203 -0.745753 -0.703255 6 8 0 -0.002543 1.090431 0.225136 7 6 0 3.082068 0.370342 0.130286 8 6 0 -0.151009 -2.915843 -1.201186 9 7 0 2.282895 -3.147198 -0.872804 10 8 0 -2.482221 0.002182 -0.431378 11 6 0 -1.475197 -2.272819 -0.734275 12 8 0 3.968944 -0.230747 -0.833603 13 6 0 3.891441 0.950534 1.325560 14 6 0 -2.937060 0.302299 0.872625 15 7 0 -2.636996 -2.619810 -1.567722 16 6 0 5.164856 0.477846 -1.125163 17 6 0 5.266977 0.264968 1.391247 18 8 0 3.204689 0.817552 2.542494 19 8 0 -3.530255 1.586321 0.803230 20 6 0 -4.010534 -0.663507 1.392088 21 6 0 6.068451 0.620230 0.136920 22 6 0 4.903988 1.826900 -1.803429 23 7 0 5.907690 0.593055 2.666006 24 6 0 -4.576391 1.678812 -0.169876 25 6 0 -5.191729 -0.671657 0.430196 26 8 0 -3.485113 -1.957158 1.607256 27 8 0 7.201649 -0.245880 0.115980 28 8 0 4.116713 1.600559 -2.958330 29 6 0 -5.729171 0.745643 0.257024 30 6 0 -4.988179 3.143612 -0.243954 31 8 0 -6.171911 -1.546416 1.000291 32 8 0 -6.753426 0.675753 -0.741527 33 7 0 -4.000789 3.941199 -0.970205 34 1 0 1.392606 -0.575917 -1.325346 35 1 0 -0.285800 -0.701669 1.215623 36 1 0 0.928811 -2.841623 0.660695 37 1 0 -1.047003 -0.428231 -1.730947 38 1 0 -0.847726 1.462597 -0.079339 39 1 0 2.500604 1.158513 -0.362361 40 1 0 0.018225 -2.644397 -2.257605 41 1 0 -0.235419 -4.008743 -1.173773 42 1 0 3.068289 -2.784863 -0.330664 43 1 0 2.460265 -2.822977 -1.825426 44 1 0 -1.709582 -2.608961 0.281053 45 1 0 4.051337 2.024850 1.104196 46 1 0 -2.113475 0.396626 1.587642 47 1 0 -2.727787 -3.635448 -1.602851 48 1 0 -2.460785 -2.325750 -2.530271 49 1 0 5.683949 -0.159082 -1.850632 50 1 0 5.102379 -0.818814 1.385135 51 1 0 3.920919 0.731613 3.205677 52 1 0 -4.358888 -0.245541 2.351153 53 1 0 6.407418 1.668814 0.225978 54 1 0 4.401865 2.517314 -1.106286 55 1 0 5.880417 2.278218 -2.057813 56 1 0 6.705429 -0.021132 2.811053 57 1 0 6.271465 1.546327 2.648813 58 1 0 -4.215260 1.341453 -1.149311 59 1 0 -4.853803 -1.057019 -0.540957 60 1 0 -4.255717 -2.551868 1.596049 61 1 0 7.780877 0.023211 -0.613893 62 1 0 3.879781 2.462574 -3.331693 63 1 0 -6.146078 1.068561 1.224452 64 1 0 -6.004270 3.190709 -0.680702 65 1 0 -5.057387 3.528922 0.779722 66 1 0 -6.828738 -1.718798 0.308449 67 1 0 -7.329790 1.446474 -0.635786 68 1 0 -4.269150 4.923359 -0.958304 69 1 0 -3.986057 3.658454 -1.948977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2387501 0.0555137 0.0521146 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3980.2411315345 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.89979131 A.U. after 12 cycles Convg = 0.4198D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005116463 RMS 0.000745237 Step number 27 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.89D-01 RLast= 9.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00205 0.00239 0.00259 0.00327 0.00437 Eigenvalues --- 0.00471 0.00507 0.00603 0.00673 0.00712 Eigenvalues --- 0.00739 0.00783 0.00810 0.00860 0.00886 Eigenvalues --- 0.01126 0.01152 0.01298 0.01307 0.01326 Eigenvalues --- 0.01361 0.01402 0.01431 0.01605 0.01905 Eigenvalues --- 0.02085 0.02697 0.02928 0.02944 0.03041 Eigenvalues --- 0.03197 0.03442 0.03736 0.03904 0.04139 Eigenvalues --- 0.04244 0.04254 0.04333 0.04403 0.04465 Eigenvalues --- 0.04521 0.04543 0.04579 0.04619 0.04666 Eigenvalues --- 0.04704 0.04755 0.04852 0.04888 0.04918 Eigenvalues --- 0.04932 0.05104 0.05170 0.05250 0.05264 Eigenvalues --- 0.05301 0.05500 0.05553 0.05594 0.05616 Eigenvalues --- 0.05709 0.05837 0.05845 0.05922 0.05967 Eigenvalues --- 0.06252 0.06436 0.06522 0.06689 0.06730 Eigenvalues --- 0.06793 0.06857 0.06997 0.07151 0.07181 Eigenvalues --- 0.07295 0.07504 0.07868 0.08518 0.08773 Eigenvalues --- 0.09168 0.09228 0.09856 0.10029 0.10465 Eigenvalues --- 0.10742 0.11125 0.11755 0.11941 0.12436 Eigenvalues --- 0.12950 0.13286 0.13685 0.14742 0.15293 Eigenvalues --- 0.15725 0.15954 0.15969 0.15980 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16015 0.16021 Eigenvalues --- 0.16036 0.16053 0.16100 0.16128 0.16196 Eigenvalues --- 0.16258 0.16780 0.17086 0.17473 0.17760 Eigenvalues --- 0.18198 0.18365 0.18693 0.19385 0.19576 Eigenvalues --- 0.19829 0.20291 0.20691 0.21428 0.21639 Eigenvalues --- 0.22084 0.22795 0.24329 0.25294 0.25466 Eigenvalues --- 0.25774 0.26144 0.26453 0.26831 0.26943 Eigenvalues --- 0.27044 0.27287 0.27341 0.27351 0.27595 Eigenvalues --- 0.28129 0.28484 0.29020 0.31620 0.33002 Eigenvalues --- 0.33771 0.34063 0.34175 0.34247 0.34292 Eigenvalues --- 0.34303 0.34311 0.34338 0.34365 0.34400 Eigenvalues --- 0.34424 0.34431 0.34484 0.34524 0.34556 Eigenvalues --- 0.34569 0.34668 0.34722 0.34846 0.35259 Eigenvalues --- 0.35358 0.35473 0.35766 0.36017 0.36263 Eigenvalues --- 0.36548 0.36827 0.37501 0.37899 0.38710 Eigenvalues --- 0.39780 0.40490 0.41052 0.41154 0.41305 Eigenvalues --- 0.41837 0.42136 0.42311 0.43022 0.43852 Eigenvalues --- 0.43915 0.43954 0.43993 0.44019 0.44104 Eigenvalues --- 0.44154 0.44210 0.44377 0.51098 0.51298 Eigenvalues --- 0.51428 0.51457 0.51496 0.51675 0.51766 Eigenvalues --- 0.527991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.410 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05580731 RMS(Int)= 0.00062431 Iteration 2 RMS(Cart)= 0.00209262 RMS(Int)= 0.00009502 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00009502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009502 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89966 -0.00189 0.00000 -0.00344 -0.00348 2.89618 R2 2.70232 0.00295 0.00000 0.00620 0.00620 2.70853 R3 2.90330 0.00295 0.00000 0.00720 0.00722 2.91051 R4 2.07966 -0.00083 0.00000 -0.00250 -0.00250 2.07717 R5 2.89434 0.00199 0.00000 0.00679 0.00678 2.90112 R6 2.69239 0.00017 0.00000 0.00242 0.00242 2.69480 R7 2.07848 0.00060 0.00000 0.00103 0.00103 2.07951 R8 2.61042 0.00437 0.00000 0.01116 0.01116 2.62158 R9 2.90395 -0.00041 0.00000 -0.00211 -0.00210 2.90185 R10 2.76240 0.00150 0.00000 0.00405 0.00405 2.76646 R11 2.07738 -0.00004 0.00000 -0.00025 -0.00025 2.07713 R12 2.70218 0.00116 0.00000 0.00208 0.00208 2.70426 R13 2.90653 -0.00002 0.00000 0.00221 0.00219 2.90872 R14 2.08563 -0.00122 0.00000 -0.00255 -0.00255 2.08307 R15 1.83755 0.00016 0.00000 0.00030 0.00030 1.83786 R16 2.72339 0.00117 0.00000 -0.00001 -0.00001 2.72338 R17 2.93996 0.00062 0.00000 -0.00035 -0.00034 2.93962 R18 2.07183 -0.00020 0.00000 -0.00216 -0.00216 2.06967 R19 2.91836 0.00008 0.00000 -0.00063 -0.00060 2.91777 R20 2.08585 -0.00036 0.00000 -0.00093 -0.00093 2.08492 R21 2.07208 -0.00008 0.00000 -0.00030 -0.00030 2.07178 R22 1.92904 -0.00038 0.00000 -0.00019 -0.00019 1.92885 R23 1.93092 0.00000 0.00000 0.00005 0.00005 1.93096 R24 2.67072 0.00372 0.00000 0.01046 0.01046 2.68118 R25 2.78041 -0.00091 0.00000 -0.00193 -0.00193 2.77848 R26 2.06907 -0.00041 0.00000 -0.00114 -0.00114 2.06793 R27 2.68402 0.00073 0.00000 0.00040 0.00040 2.68442 R28 2.90700 0.00024 0.00000 0.00412 0.00412 2.91111 R29 2.65252 0.00004 0.00000 -0.00071 -0.00071 2.65181 R30 2.09472 0.00009 0.00000 0.00170 0.00170 2.09642 R31 2.67609 0.00082 0.00000 -0.00217 -0.00218 2.67391 R32 2.89996 0.00117 0.00000 -0.00143 -0.00130 2.89866 R33 2.06874 -0.00116 0.00000 -0.00248 -0.00248 2.06627 R34 1.92807 -0.00039 0.00000 -0.00059 -0.00059 1.92749 R35 1.93087 -0.00010 0.00000 -0.00021 -0.00021 1.93066 R36 2.94555 0.00018 0.00000 0.00103 0.00103 2.94658 R37 2.89569 0.00042 0.00000 0.00110 0.00110 2.89679 R38 2.07133 -0.00022 0.00000 -0.00070 -0.00070 2.07063 R39 2.89190 0.00065 0.00000 0.00169 0.00169 2.89360 R40 2.76647 0.00103 0.00000 0.00091 0.00091 2.76738 R41 2.07157 -0.00080 0.00000 -0.00117 -0.00117 2.07040 R42 1.85172 -0.00052 0.00000 -0.00042 -0.00042 1.85131 R43 2.70561 0.00375 0.00000 0.01124 0.01105 2.71666 R44 2.87867 0.00153 0.00000 -0.00012 0.00007 2.87874 R45 2.66973 0.00133 0.00000 0.00154 0.00154 2.67127 R46 2.08372 0.00004 0.00000 0.00037 0.00037 2.08409 R47 2.69558 0.00010 0.00000 -0.00034 -0.00034 2.69524 R48 2.08929 0.00016 0.00000 0.00019 0.00019 2.08947 R49 2.67570 0.00072 0.00000 0.00069 0.00069 2.67639 R50 2.08282 -0.00043 0.00000 -0.00032 -0.00032 2.08250 R51 2.08882 -0.00043 0.00000 -0.00105 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-0.86783 D145 1.24757 -0.00002 0.00000 -0.00001 -0.00001 1.24756 D146 -0.89870 0.00002 0.00000 -0.00438 -0.00438 -0.90308 D147 -2.95447 0.00007 0.00000 -0.00326 -0.00326 -2.95773 D148 2.91124 -0.00031 0.00000 0.00522 0.00522 2.91646 D149 -1.32696 -0.00050 0.00000 0.00380 0.00380 -1.32316 D150 -1.21367 0.00041 0.00000 0.00151 0.00152 -1.21216 D151 0.83131 0.00022 0.00000 0.00009 0.00009 0.83140 D152 0.87907 -0.00002 0.00000 0.00439 0.00439 0.88346 D153 2.92405 -0.00021 0.00000 0.00297 0.00297 2.92702 D154 1.12398 -0.00144 0.00000 -0.07198 -0.07223 1.05175 D155 -3.02219 0.00004 0.00000 -0.05753 -0.05748 -3.07967 D156 -0.93532 -0.00060 0.00000 -0.07105 -0.07093 -1.00625 D157 -0.98628 -0.00021 0.00000 -0.02289 -0.02282 -1.00910 D158 -3.10192 -0.00013 0.00000 -0.02266 -0.02262 -3.12455 D159 1.10569 0.00012 0.00000 -0.02308 -0.02309 1.08260 D160 3.12470 -0.00029 0.00000 -0.01467 -0.01461 3.11008 D161 1.00905 -0.00021 0.00000 -0.01443 -0.01442 0.99464 D162 -1.06652 0.00003 0.00000 -0.01485 -0.01488 -1.08140 D163 1.01970 -0.00041 0.00000 -0.02247 -0.02247 0.99723 D164 -1.09595 -0.00033 0.00000 -0.02224 -0.02227 -1.11822 D165 3.11166 -0.00009 0.00000 -0.02266 -0.02273 3.08893 D166 -2.77501 -0.00012 0.00000 0.00437 0.00448 -2.77054 D167 -0.62401 -0.00005 0.00000 -0.00645 -0.00656 -0.63056 D168 1.46518 0.00007 0.00000 0.00572 0.00572 1.47089 D169 1.14218 0.00013 0.00000 -0.00472 -0.00471 1.13746 D170 -3.03164 -0.00014 0.00000 0.00076 0.00075 -3.03089 D171 -0.98898 -0.00007 0.00000 -0.00371 -0.00371 -0.99269 D172 3.04263 0.00017 0.00000 -0.00087 -0.00087 3.04176 D173 0.92048 0.00004 0.00000 -0.00088 -0.00088 0.91959 D174 -1.16444 -0.00021 0.00000 -0.00054 -0.00054 -1.16498 D175 -0.97823 0.00167 0.00000 0.05379 0.05415 -0.92407 D176 -3.03325 0.00145 0.00000 0.03872 0.03890 -2.99435 D177 1.08817 0.00166 0.00000 0.05173 0.05185 1.14002 D178 -3.04906 0.00014 0.00000 0.03597 0.03610 -3.01296 D179 1.17910 -0.00008 0.00000 0.02090 0.02085 1.19995 D180 -0.98266 0.00013 0.00000 0.03391 0.03380 -0.94886 D181 1.10743 0.00049 0.00000 0.05024 0.05032 1.15775 D182 -0.94759 0.00027 0.00000 0.03517 0.03506 -0.91252 D183 -3.10935 0.00048 0.00000 0.04818 0.04801 -3.06134 D184 1.31201 -0.00095 0.00000 -0.03576 -0.03553 1.27648 D185 -2.78168 -0.00088 0.00000 -0.03506 -0.03483 -2.81650 D186 -0.76383 -0.00070 0.00000 -0.03483 -0.03460 -0.79843 D187 -2.88457 0.00021 0.00000 -0.00498 -0.00521 -2.88978 D188 -0.69508 0.00028 0.00000 -0.00428 -0.00450 -0.69958 D189 1.32277 0.00046 0.00000 -0.00405 -0.00427 1.31850 D190 -0.77838 -0.00004 0.00000 -0.01982 -0.01983 -0.79821 D191 1.41112 0.00003 0.00000 -0.01912 -0.01912 1.39199 D192 -2.85422 0.00021 0.00000 -0.01889 -0.01890 -2.87312 D193 0.94518 -0.00055 0.00000 -0.01036 -0.01057 0.93461 D194 3.05601 0.00099 0.00000 0.00886 0.00877 3.06478 D195 -1.14903 0.00056 0.00000 0.00294 0.00289 -1.14614 D196 3.00331 -0.00074 0.00000 -0.00648 -0.00662 2.99670 D197 -1.16905 0.00080 0.00000 0.01274 0.01273 -1.15632 D198 0.90910 0.00036 0.00000 0.00682 0.00685 0.91595 D199 -1.13882 -0.00100 0.00000 -0.01078 -0.01088 -1.14969 D200 0.97201 0.00054 0.00000 0.00844 0.00847 0.98048 D201 3.05016 0.00010 0.00000 0.00252 0.00259 3.05275 D202 -2.91722 -0.00090 0.00000 -0.06416 -0.06425 -2.98146 D203 1.27214 -0.00086 0.00000 -0.06307 -0.06297 1.20917 D204 -0.86024 -0.00080 0.00000 -0.06069 -0.06070 -0.92094 D205 -1.43249 0.00053 0.00000 0.01114 0.01097 -1.42152 D206 2.76800 -0.00049 0.00000 -0.01051 -0.01033 2.75768 D207 0.72470 -0.00036 0.00000 -0.00848 -0.00850 0.71621 D208 -3.08254 0.00030 0.00000 0.01742 0.01742 -3.06512 D209 1.16404 0.00046 0.00000 0.01713 0.01713 1.18117 D210 1.06715 0.00002 0.00000 0.01668 0.01668 1.08383 D211 -0.96946 0.00017 0.00000 0.01640 0.01640 -0.95306 D212 -1.00987 0.00002 0.00000 0.01595 0.01595 -0.99393 D213 -3.04648 0.00017 0.00000 0.01566 0.01566 -3.03082 Item Value Threshold Converged? Maximum Force 0.005116 0.002500 NO RMS Force 0.000745 0.001667 YES Maximum Displacement 0.295552 0.010000 NO RMS Displacement 0.055726 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176920 -1.003380 -0.351795 2 6 0 -0.116316 -0.330706 0.121375 3 8 0 2.250151 -0.657014 0.532811 4 6 0 1.058881 -2.539008 -0.344418 5 6 0 -1.301591 -0.793761 -0.737436 6 8 0 0.021772 1.087457 0.063907 7 6 0 3.081390 0.369492 0.108694 8 6 0 -0.167072 -2.985325 -1.154283 9 7 0 2.263046 -3.224549 -0.816814 10 8 0 -2.483740 -0.029285 -0.480617 11 6 0 -1.485549 -2.321534 -0.701530 12 8 0 3.995179 -0.223906 -0.834591 13 6 0 3.858501 0.957007 1.321437 14 6 0 -2.919842 0.318032 0.824082 15 7 0 -2.651842 -2.701614 -1.512151 16 6 0 5.194366 0.487024 -1.107437 17 6 0 5.245543 0.293404 1.415623 18 8 0 3.140378 0.801057 2.516916 19 8 0 -3.487692 1.611213 0.738220 20 6 0 -3.987754 -0.625513 1.391666 21 6 0 6.066656 0.653242 0.174276 22 6 0 4.948220 1.827721 -1.808706 23 7 0 5.860486 0.650245 2.695888 24 6 0 -4.589885 1.710306 -0.179399 25 6 0 -5.177871 -0.656577 0.441248 26 8 0 -3.462128 -1.915136 1.634131 27 8 0 7.218430 -0.187911 0.183673 28 8 0 4.190160 1.588616 -2.980897 29 6 0 -5.725521 0.757191 0.256367 30 6 0 -5.016187 3.174825 -0.212409 31 8 0 -6.149283 -1.528459 1.025970 32 8 0 -6.767190 0.669151 -0.721947 33 7 0 -4.049921 3.997752 -0.939815 34 1 0 1.410887 -0.661929 -1.370072 35 1 0 -0.268006 -0.635595 1.167787 36 1 0 0.912562 -2.842623 0.701805 37 1 0 -1.074125 -0.519728 -1.780634 38 1 0 -0.828562 1.455086 -0.232131 39 1 0 2.499914 1.149028 -0.395012 40 1 0 0.001808 -2.751447 -2.219194 41 1 0 -0.256979 -4.075956 -1.087984 42 1 0 3.055130 -2.847570 -0.294965 43 1 0 2.438428 -2.949175 -1.785076 44 1 0 -1.712315 -2.615518 0.327863 45 1 0 4.013298 2.035410 1.112156 46 1 0 -2.082871 0.420037 1.520245 47 1 0 -2.750753 -3.716557 -1.490523 48 1 0 -2.474177 -2.462185 -2.489344 49 1 0 5.733017 -0.161949 -1.806946 50 1 0 5.097978 -0.792221 1.417478 51 1 0 3.838424 0.710833 3.198344 52 1 0 -4.315412 -0.176529 2.344206 53 1 0 6.380461 1.709585 0.265073 54 1 0 4.431532 2.524636 -1.129166 55 1 0 5.929867 2.277202 -2.043067 56 1 0 6.669710 0.057005 2.863823 57 1 0 6.203955 1.611082 2.667526 58 1 0 -4.265678 1.399552 -1.180881 59 1 0 -4.847523 -1.052363 -0.528335 60 1 0 -4.235059 -2.506172 1.650689 61 1 0 7.805349 0.089131 -0.537061 62 1 0 3.961781 2.446984 -3.368369 63 1 0 -6.131688 1.090702 1.223574 64 1 0 -6.041526 3.222838 -0.627444 65 1 0 -5.067231 3.535685 0.821389 66 1 0 -6.837071 -1.662121 0.355537 67 1 0 -7.351328 1.434011 -0.612114 68 1 0 -4.318608 4.978189 -0.885754 69 1 0 -4.063215 3.748899 -1.927923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2350841 0.0555241 0.0518946 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3972.5658668186 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90096436 A.U. after 12 cycles Convg = 0.2531D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001305157 RMS 0.000347414 Step number 28 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00210 0.00238 0.00259 0.00320 0.00434 Eigenvalues --- 0.00471 0.00508 0.00552 0.00676 0.00711 Eigenvalues --- 0.00732 0.00783 0.00790 0.00868 0.00927 Eigenvalues --- 0.01056 0.01153 0.01296 0.01307 0.01320 Eigenvalues --- 0.01361 0.01415 0.01432 0.01629 0.01897 Eigenvalues --- 0.02065 0.02688 0.02863 0.02993 0.03063 Eigenvalues --- 0.03226 0.03399 0.03733 0.03891 0.04155 Eigenvalues --- 0.04241 0.04251 0.04373 0.04406 0.04459 Eigenvalues --- 0.04515 0.04557 0.04578 0.04615 0.04644 Eigenvalues --- 0.04725 0.04751 0.04848 0.04859 0.04904 Eigenvalues --- 0.04989 0.05078 0.05136 0.05241 0.05263 Eigenvalues --- 0.05290 0.05523 0.05559 0.05587 0.05615 Eigenvalues --- 0.05734 0.05817 0.05837 0.05905 0.05981 Eigenvalues --- 0.06255 0.06435 0.06550 0.06648 0.06713 Eigenvalues --- 0.06764 0.06828 0.06988 0.07118 0.07192 Eigenvalues --- 0.07315 0.07525 0.07879 0.08477 0.08730 Eigenvalues --- 0.09137 0.09225 0.09885 0.10035 0.10464 Eigenvalues --- 0.10741 0.11111 0.11810 0.11960 0.12465 Eigenvalues --- 0.12960 0.13440 0.13698 0.14742 0.15390 Eigenvalues --- 0.15736 0.15938 0.15972 0.15980 0.15992 Eigenvalues --- 0.16001 0.16003 0.16005 0.16012 0.16025 Eigenvalues --- 0.16041 0.16051 0.16121 0.16189 0.16221 Eigenvalues --- 0.16288 0.16850 0.17124 0.17470 0.17837 Eigenvalues --- 0.18103 0.18268 0.19037 0.19479 0.19550 Eigenvalues --- 0.19912 0.20235 0.20915 0.21508 0.21635 Eigenvalues --- 0.22070 0.22866 0.24380 0.25324 0.25480 Eigenvalues --- 0.25770 0.26145 0.26582 0.26857 0.26943 Eigenvalues --- 0.27043 0.27198 0.27323 0.27355 0.27677 Eigenvalues --- 0.28113 0.28322 0.29287 0.31991 0.33022 Eigenvalues --- 0.33682 0.34029 0.34175 0.34258 0.34267 Eigenvalues --- 0.34308 0.34311 0.34347 0.34382 0.34400 Eigenvalues --- 0.34423 0.34428 0.34493 0.34516 0.34566 Eigenvalues --- 0.34569 0.34669 0.34727 0.34850 0.35278 Eigenvalues --- 0.35360 0.35460 0.35757 0.35966 0.36204 Eigenvalues --- 0.36509 0.36870 0.37620 0.37955 0.38712 Eigenvalues --- 0.39653 0.40489 0.40941 0.41214 0.41400 Eigenvalues --- 0.41916 0.42132 0.42317 0.43448 0.43913 Eigenvalues --- 0.43927 0.43953 0.44018 0.44036 0.44103 Eigenvalues --- 0.44175 0.44215 0.44632 0.51126 0.51311 Eigenvalues --- 0.51440 0.51458 0.51480 0.51676 0.51767 Eigenvalues --- 0.531071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.469 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.13868 -0.18225 0.04754 -0.00398 Cosine: 0.994 > 0.500 Length: 0.980 GDIIS step was calculated using 4 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.06468450 RMS(Int)= 0.00122116 Iteration 2 RMS(Cart)= 0.00244930 RMS(Int)= 0.00002486 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00002475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002475 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89618 -0.00095 -0.00037 -0.00440 -0.00479 2.89139 R2 2.70853 -0.00050 0.00122 0.00049 0.00171 2.71024 R3 2.91051 0.00000 0.00130 0.00099 0.00230 2.91281 R4 2.07717 0.00015 -0.00048 -0.00049 -0.00097 2.07620 R5 2.90112 0.00003 0.00110 0.00101 0.00210 2.90322 R6 2.69480 -0.00098 0.00014 -0.00225 -0.00211 2.69270 R7 2.07951 0.00024 0.00005 0.00192 0.00197 2.08148 R8 2.62158 -0.00065 0.00179 0.00091 0.00270 2.62428 R9 2.90185 -0.00053 -0.00038 -0.00362 -0.00398 2.89787 R10 2.76646 0.00026 0.00056 0.00158 0.00214 2.76860 R11 2.07713 0.00002 -0.00002 0.00009 0.00007 2.07720 R12 2.70426 0.00119 0.00006 0.00321 0.00327 2.70753 R13 2.90872 -0.00088 0.00010 -0.00260 -0.00251 2.90621 R14 2.08307 -0.00046 -0.00047 -0.00196 -0.00243 2.08064 R15 1.83786 0.00005 -0.00002 0.00042 0.00040 1.83825 R16 2.72338 0.00011 0.00036 0.00186 0.00219 2.72558 R17 2.93962 0.00100 0.00012 0.00052 0.00064 2.94026 R18 2.06967 0.00023 -0.00014 -0.00040 -0.00055 2.06912 R19 2.91777 0.00004 -0.00009 -0.00112 -0.00119 2.91658 R20 2.08492 -0.00004 -0.00014 -0.00007 -0.00022 2.08471 R21 2.07178 -0.00005 -0.00001 -0.00016 -0.00017 2.07161 R22 1.92885 -0.00018 -0.00006 -0.00034 -0.00040 1.92846 R23 1.93096 0.00003 0.00003 0.00007 0.00010 1.93106 R24 2.68118 0.00030 0.00143 -0.00255 -0.00112 2.68006 R25 2.77848 -0.00016 -0.00035 -0.00157 -0.00192 2.77656 R26 2.06793 -0.00024 -0.00020 -0.00026 -0.00047 2.06747 R27 2.68442 -0.00018 0.00021 0.00153 0.00171 2.68613 R28 2.91111 -0.00118 0.00041 -0.00457 -0.00415 2.90697 R29 2.65181 0.00048 0.00008 0.00073 0.00080 2.65261 R30 2.09642 -0.00041 -0.00002 -0.00080 -0.00082 2.09560 R31 2.67391 -0.00077 -0.00034 -0.00025 -0.00058 2.67332 R32 2.89866 0.00118 -0.00050 0.00266 0.00216 2.90082 R33 2.06627 -0.00033 -0.00032 -0.00162 -0.00194 2.06433 R34 1.92749 -0.00017 -0.00011 -0.00058 -0.00069 1.92679 R35 1.93066 -0.00002 -0.00004 0.00009 0.00005 1.93071 R36 2.94658 -0.00007 0.00006 0.00167 0.00173 2.94832 R37 2.89679 -0.00022 0.00013 -0.00033 -0.00020 2.89659 R38 2.07063 -0.00003 -0.00007 -0.00029 -0.00036 2.07027 R39 2.89360 0.00036 0.00035 -0.00015 0.00023 2.89383 R40 2.76738 0.00065 0.00036 0.00066 0.00103 2.76841 R41 2.07040 -0.00042 -0.00027 -0.00135 -0.00162 2.06878 R42 1.85131 -0.00048 -0.00000 -0.00064 -0.00064 1.85066 R43 2.71666 -0.00022 0.00156 0.00288 0.00443 2.72109 R44 2.87874 -0.00023 -0.00012 -0.00172 -0.00184 2.87690 R45 2.67127 0.00069 0.00015 0.00111 0.00126 2.67253 R46 2.08409 -0.00022 0.00005 -0.00024 -0.00019 2.08390 R47 2.69524 0.00005 -0.00001 -0.00055 -0.00056 2.69468 R48 2.08947 0.00021 -0.00001 0.00072 0.00072 2.09019 R49 2.67639 0.00014 0.00015 -0.00010 0.00005 2.67643 R50 2.08250 -0.00016 -0.00015 -0.00045 -0.00061 2.08189 R51 2.08777 -0.00002 -0.00016 -0.00016 -0.00032 2.08746 R52 1.92249 0.00013 0.00007 0.00023 0.00030 1.92280 R53 1.92899 -0.00003 0.00007 -0.00002 0.00005 1.92904 R54 2.92022 -0.00036 0.00096 -0.00253 -0.00156 2.91866 R55 2.88308 0.00028 0.00110 0.00058 0.00168 2.88476 R56 2.07409 0.00022 0.00010 0.00094 0.00104 2.07513 R57 2.88630 -0.00036 0.00046 0.00079 0.00125 2.88755 R58 2.70285 -0.00072 -0.00028 -0.00472 -0.00500 2.69785 R59 2.07515 -0.00022 -0.00013 -0.00001 -0.00014 2.07501 R60 1.83899 -0.00027 -0.00006 -0.00107 -0.00113 1.83786 R61 1.83282 -0.00019 0.00001 -0.00035 -0.00034 1.83249 R62 1.83127 -0.00015 0.00006 -0.00018 -0.00011 1.83116 R63 2.70563 -0.00058 -0.00007 -0.00194 -0.00201 2.70362 R64 2.08015 0.00012 -0.00033 -0.00002 -0.00035 2.07980 R65 2.76443 0.00018 0.00001 0.00039 0.00040 2.76483 R66 2.09229 0.00008 0.00012 0.00004 0.00016 2.09246 R67 2.07144 0.00021 0.00010 0.00058 0.00068 2.07212 R68 1.83255 0.00020 0.00006 0.00090 0.00096 1.83351 R69 1.83049 -0.00034 0.00012 -0.00055 -0.00043 1.83006 R70 1.92379 0.00004 -0.00003 -0.00020 -0.00022 1.92356 R71 1.92572 0.00011 0.00009 0.00016 0.00025 1.92598 A1 1.91264 0.00098 -0.00041 -0.00184 -0.00221 1.91044 A2 1.95138 -0.00015 0.00033 0.00201 0.00224 1.95362 A3 1.90634 -0.00019 -0.00027 0.00251 0.00224 1.90858 A4 1.87064 -0.00077 0.00056 -0.00374 -0.00314 1.86750 A5 1.91485 -0.00008 0.00001 -0.00039 -0.00039 1.91446 A6 1.90760 0.00020 -0.00022 0.00132 0.00112 1.90872 A7 1.92451 0.00030 0.00131 0.00764 0.00884 1.93335 A8 1.92020 -0.00083 -0.00083 -0.01064 -0.01143 1.90877 A9 1.86324 0.00006 -0.00065 -0.00378 -0.00444 1.85880 A10 1.93069 0.00013 0.00075 -0.00272 -0.00191 1.92879 A11 1.91979 -0.00014 0.00019 0.00235 0.00257 1.92236 A12 1.90414 0.00049 -0.00082 0.00714 0.00627 1.91041 A13 2.02505 -0.00089 0.00257 -0.00004 0.00253 2.02758 A14 1.92671 -0.00014 0.00062 -0.00074 -0.00016 1.92655 A15 1.98484 0.00007 0.00058 -0.00002 0.00057 1.98541 A16 1.86520 -0.00009 -0.00028 -0.00079 -0.00106 1.86414 A17 1.92879 -0.00001 -0.00053 -0.00054 -0.00104 1.92776 A18 1.89171 0.00022 -0.00008 0.00254 0.00246 1.89416 A19 1.86219 -0.00003 -0.00037 -0.00026 -0.00064 1.86155 A20 1.95655 -0.00027 -0.00039 -0.00484 -0.00521 1.95135 A21 1.95908 0.00002 0.00098 0.00482 0.00569 1.96477 A22 1.87037 -0.00028 -0.00046 -0.00157 -0.00205 1.86831 A23 2.01233 0.00024 0.00032 -0.00803 -0.00765 2.00467 A24 1.77981 0.00006 -0.00098 0.00437 0.00339 1.78321 A25 1.86867 0.00023 0.00032 0.00631 0.00664 1.87530 A26 1.87918 -0.00042 0.00068 -0.00134 -0.00066 1.87853 A27 1.84976 -0.00012 0.00037 0.00159 0.00198 1.85174 A28 1.91820 -0.00001 -0.00040 -0.00445 -0.00478 1.91342 A29 1.92745 -0.00038 -0.00037 -0.00284 -0.00323 1.92423 A30 1.92734 0.00014 0.00013 0.00191 0.00192 1.92926 A31 1.90570 -0.00038 0.00002 -0.00137 -0.00130 1.90440 A32 1.93367 0.00071 0.00025 0.00498 0.00522 1.93889 A33 1.98465 0.00033 -0.00051 0.00039 -0.00016 1.98449 A34 1.90205 -0.00001 -0.00003 -0.00086 -0.00089 1.90116 A35 1.89939 -0.00024 0.00002 0.00095 0.00099 1.90038 A36 1.89928 -0.00017 0.00055 -0.00089 -0.00033 1.89895 A37 1.91762 -0.00001 0.00002 0.00008 0.00011 1.91773 A38 1.85647 0.00007 -0.00001 0.00032 0.00030 1.85677 A39 1.87589 0.00002 0.00084 0.00127 0.00212 1.87800 A40 1.89732 -0.00009 -0.00026 -0.00152 -0.00177 1.89555 A41 1.82527 -0.00003 0.00014 -0.00060 -0.00047 1.82481 A42 2.15282 0.00108 -0.00012 0.00030 0.00017 2.15299 A43 1.89422 -0.00029 -0.00020 -0.00057 -0.00083 1.89339 A44 1.91614 -0.00001 -0.00015 -0.00200 -0.00213 1.91401 A45 1.88953 0.00011 0.00020 -0.00034 -0.00014 1.88939 A46 1.98729 0.00028 -0.00026 -0.00044 -0.00069 1.98661 A47 1.91484 0.00002 0.00045 0.00376 0.00422 1.91906 A48 1.85960 -0.00011 0.00000 -0.00037 -0.00037 1.85922 A49 2.04308 0.00028 0.00162 0.00920 0.01069 2.05376 A50 1.91216 -0.00050 0.00029 -0.00618 -0.00596 1.90620 A51 1.94608 0.00093 -0.00142 0.00481 0.00343 1.94951 A52 1.86479 0.00015 0.00084 0.00350 0.00434 1.86913 A53 1.93993 -0.00044 0.00041 0.00260 0.00306 1.94299 A54 1.88036 0.00031 -0.00029 0.00012 -0.00017 1.88020 A55 1.91787 -0.00045 0.00022 -0.00500 -0.00479 1.91308 A56 1.86635 -0.00098 0.00088 0.00208 0.00297 1.86932 A57 1.98633 0.00131 -0.00028 -0.00635 -0.00668 1.97965 A58 1.95307 -0.00071 -0.00147 0.00086 -0.00067 1.95239 A59 1.88098 -0.00000 0.00241 0.00507 0.00748 1.88847 A60 1.83440 0.00068 0.00002 0.00540 0.00546 1.83986 A61 1.93340 -0.00034 -0.00125 -0.00551 -0.00677 1.92663 A62 1.89912 -0.00016 -0.00064 -0.00133 -0.00198 1.89715 A63 1.90584 0.00026 0.00019 0.00040 0.00059 1.90642 A64 1.84454 -0.00002 0.00017 0.00007 0.00024 1.84478 A65 1.94735 -0.00038 0.00034 0.00260 0.00283 1.95018 A66 1.97146 0.00057 0.00062 0.00419 0.00486 1.97632 A67 1.81439 -0.00009 -0.00059 -0.00313 -0.00370 1.81069 A68 1.95265 -0.00013 -0.00023 -0.00170 -0.00191 1.95074 A69 1.88903 0.00022 -0.00036 -0.00184 -0.00218 1.88685 A70 1.88062 -0.00019 0.00014 -0.00062 -0.00051 1.88012 A71 1.90925 0.00038 0.00046 -0.00381 -0.00343 1.90583 A72 1.90347 -0.00080 -0.00014 -0.00097 -0.00106 1.90241 A73 1.88145 0.00020 0.00012 0.00062 0.00075 1.88220 A74 2.01119 0.00063 -0.00058 0.00728 0.00675 2.01793 A75 1.88227 -0.00030 -0.00008 -0.00139 -0.00146 1.88080 A76 1.87185 -0.00014 0.00025 -0.00202 -0.00178 1.87007 A77 1.81127 0.00065 0.00013 0.00414 0.00427 1.81554 A78 1.99261 0.00025 0.00458 -0.00391 0.00060 1.99321 A79 1.90243 -0.00023 -0.00134 -0.00052 -0.00190 1.90054 A80 1.94527 0.00077 -0.00038 -0.00412 -0.00450 1.94077 A81 1.85044 -0.00026 0.00004 0.00070 0.00075 1.85119 A82 1.95941 -0.00047 -0.00042 0.00078 0.00035 1.95976 A83 1.89131 0.00016 0.00163 0.00117 0.00280 1.89411 A84 1.91106 0.00002 0.00058 0.00213 0.00270 1.91376 A85 1.91914 0.00021 0.00051 -0.00129 -0.00088 1.91826 A86 1.97611 0.00001 -0.00010 0.00010 0.00003 1.97614 A87 1.90510 0.00008 -0.00010 0.00246 0.00238 1.90747 A88 1.86409 -0.00035 -0.00004 -0.00180 -0.00179 1.86230 A89 1.88612 -0.00001 -0.00034 -0.00045 -0.00077 1.88535 A90 1.91103 0.00006 0.00005 0.00087 0.00090 1.91193 A91 1.89328 -0.00028 -0.00005 -0.00030 -0.00035 1.89293 A92 1.92441 0.00018 0.00020 0.00013 0.00033 1.92475 A93 1.88620 -0.00024 -0.00062 -0.00222 -0.00284 1.88336 A94 1.94569 0.00007 0.00049 0.00170 0.00219 1.94788 A95 1.94840 0.00024 0.00004 0.00073 0.00077 1.94918 A96 1.86514 0.00004 -0.00009 -0.00017 -0.00026 1.86488 A97 1.91371 -0.00005 0.00054 0.00129 0.00183 1.91554 A98 1.92449 0.00009 -0.00040 -0.00056 -0.00096 1.92353 A99 1.86067 -0.00012 -0.00039 -0.00077 -0.00115 1.85951 A100 1.91870 -0.00025 0.00564 -0.00651 -0.00089 1.91781 A101 1.86942 0.00031 0.00089 0.00012 0.00100 1.87043 A102 1.91393 -0.00015 -0.00259 -0.00034 -0.00294 1.91099 A103 1.97449 -0.00017 -0.00054 0.00199 0.00145 1.97594 A104 1.87523 0.00045 -0.00197 0.00570 0.00374 1.87897 A105 1.91195 -0.00020 -0.00151 -0.00109 -0.00261 1.90934 A106 1.91428 0.00006 -0.00029 0.00068 0.00036 1.91464 A107 1.86291 -0.00015 0.00047 0.00084 0.00133 1.86423 A108 1.89990 -0.00007 0.00026 -0.00118 -0.00092 1.89898 A109 1.95003 0.00014 -0.00010 -0.00125 -0.00135 1.94868 A110 1.91198 -0.00004 0.00029 0.00031 0.00061 1.91259 A111 1.92364 0.00006 -0.00062 0.00060 -0.00003 1.92362 A112 1.83554 0.00047 -0.00036 0.00384 0.00349 1.83903 A113 1.89159 -0.00007 -0.00021 -0.00067 -0.00088 1.89071 A114 1.88339 0.00010 -0.00001 0.00051 0.00051 1.88390 A115 1.91935 0.00031 0.00307 0.00061 0.00367 1.92302 A116 1.96049 -0.00018 0.00065 -0.00046 0.00017 1.96066 A117 1.90929 -0.00001 -0.00219 -0.00134 -0.00354 1.90575 A118 1.86154 -0.00043 -0.00020 -0.00642 -0.00663 1.85491 A119 1.88219 0.00019 -0.00008 0.00808 0.00801 1.89021 A120 1.92897 0.00013 -0.00115 -0.00013 -0.00127 1.92770 A121 1.94571 -0.00031 0.00005 -0.00233 -0.00229 1.94342 A122 1.88441 0.00007 0.00019 0.00064 0.00083 1.88525 A123 1.88453 0.00017 -0.00010 0.00062 0.00052 1.88506 A124 1.98330 0.00019 0.00008 0.00103 0.00111 1.98441 A125 1.89075 -0.00004 -0.00013 -0.00050 -0.00064 1.89011 A126 1.87143 -0.00007 -0.00010 0.00065 0.00055 1.87198 A127 1.85781 -0.00040 -0.00060 -0.00529 -0.00589 1.85192 A128 1.88884 -0.00018 0.00014 0.00042 0.00056 1.88940 A129 1.91881 -0.00007 -0.00027 -0.00098 -0.00125 1.91756 A130 1.91363 0.00004 0.00016 0.00019 0.00035 1.91398 A131 1.85796 -0.00009 -0.00013 -0.00080 -0.00093 1.85703 D1 -3.05046 0.00045 0.00350 0.02076 0.02427 -3.02620 D2 1.09848 0.00064 0.00225 0.02619 0.02847 1.12695 D3 -0.96544 0.00048 0.00407 0.02557 0.02961 -0.93584 D4 -0.97897 0.00004 0.00414 0.01616 0.02031 -0.95866 D5 -3.11320 0.00023 0.00289 0.02160 0.02451 -3.08869 D6 1.10605 0.00006 0.00470 0.02098 0.02565 1.13170 D7 1.13457 0.00006 0.00389 0.02082 0.02471 1.15928 D8 -0.99967 0.00026 0.00264 0.02625 0.02891 -0.97075 D9 -3.06359 0.00009 0.00446 0.02563 0.03005 -3.03354 D10 -1.72273 0.00019 0.00573 0.00262 0.00832 -1.71441 D11 2.43964 0.00027 0.00523 0.00353 0.00879 2.44844 D12 0.37023 0.00051 0.00515 0.00432 0.00947 0.37970 D13 0.94079 -0.00018 -0.00136 -0.00376 -0.00516 0.93563 D14 3.12015 -0.00025 -0.00114 -0.00508 -0.00623 3.11392 D15 -1.11294 -0.00032 -0.00144 -0.00593 -0.00739 -1.12032 D16 3.03706 0.00044 -0.00131 -0.00723 -0.00857 3.02849 D17 -1.06676 0.00037 -0.00109 -0.00855 -0.00964 -1.07641 D18 0.98334 0.00030 -0.00140 -0.00940 -0.01080 0.97254 D19 -1.17202 0.00002 -0.00108 -0.00911 -0.01021 -1.18223 D20 1.00735 -0.00005 -0.00086 -0.01043 -0.01129 0.99606 D21 3.05744 -0.00011 -0.00117 -0.01128 -0.01244 3.04500 D22 -2.97151 0.00032 -0.00226 -0.02942 -0.03171 -3.00322 D23 1.01415 0.00021 -0.00324 -0.01808 -0.02135 0.99280 D24 -1.03263 0.00010 -0.00388 -0.02747 -0.03136 -1.06399 D25 -0.84347 -0.00044 -0.00194 -0.03951 -0.04147 -0.88494 D26 -3.14099 -0.00055 -0.00292 -0.02817 -0.03111 3.11108 D27 1.09541 -0.00066 -0.00356 -0.03757 -0.04112 1.05430 D28 1.26130 0.00016 -0.00236 -0.03082 -0.03319 1.22811 D29 -1.03622 0.00005 -0.00334 -0.01947 -0.02284 -1.05905 D30 -3.08300 -0.00006 -0.00398 -0.02887 -0.03284 -3.11584 D31 2.47898 0.00070 -0.00479 0.12206 0.11727 2.59625 D32 0.34841 0.00080 -0.00637 0.12140 0.11506 0.46347 D33 -1.76566 0.00058 -0.00654 0.11557 0.10900 -1.65666 D34 -1.39684 0.00101 0.00230 0.00102 0.00327 -1.39358 D35 2.80363 0.00092 0.00214 0.00020 0.00239 2.80601 D36 0.66503 0.00029 0.00234 -0.00118 0.00117 0.66620 D37 -0.94610 -0.00000 -0.00154 -0.00808 -0.00961 -0.95571 D38 1.17585 0.00000 -0.00121 -0.00959 -0.01079 1.16506 D39 -3.08971 -0.00004 -0.00123 -0.00916 -0.01038 -3.10009 D40 3.12610 0.00002 -0.00237 -0.00710 -0.00946 3.11664 D41 -1.03513 0.00002 -0.00203 -0.00861 -0.01064 -1.04578 D42 0.98250 -0.00002 -0.00205 -0.00818 -0.01023 0.97227 D43 1.09123 -0.00007 -0.00158 -0.00797 -0.00955 1.08168 D44 -3.07000 -0.00006 -0.00124 -0.00948 -0.01073 -3.08073 D45 -1.05237 -0.00011 -0.00126 -0.00905 -0.01031 -1.06269 D46 0.89515 -0.00010 -0.00063 -0.02080 -0.02142 0.87373 D47 -1.07118 -0.00003 -0.00108 -0.02000 -0.02107 -1.09225 D48 3.07340 -0.00024 0.00022 -0.02224 -0.02203 3.05137 D49 1.10707 -0.00017 -0.00024 -0.02144 -0.02168 1.08539 D50 -1.15669 -0.00000 -0.00038 -0.01964 -0.02002 -1.17671 D51 -3.12302 0.00007 -0.00083 -0.01885 -0.01968 3.14049 D52 -0.76602 -0.00044 -0.00189 0.01748 0.01559 -0.75044 D53 1.50438 -0.00045 -0.00056 0.01234 0.01179 1.51617 D54 -2.76119 -0.00003 -0.00064 0.01894 0.01830 -2.74289 D55 -0.98401 0.00021 0.00076 0.01007 0.01083 -0.97318 D56 3.11694 0.00006 0.00133 0.01233 0.01365 3.13060 D57 1.09340 0.00013 0.00130 0.01404 0.01533 1.10873 D58 3.03000 0.00036 0.00010 0.01990 0.02000 3.05000 D59 0.84776 0.00021 0.00067 0.02216 0.02283 0.87059 D60 -1.17578 0.00028 0.00064 0.02387 0.02450 -1.15128 D61 1.06379 0.00001 0.00093 0.01475 0.01569 1.07948 D62 -1.11845 -0.00013 0.00150 0.01701 0.01852 -1.09993 D63 3.14119 -0.00006 0.00147 0.01872 0.02019 -3.12180 D64 -2.81044 -0.00005 0.00279 0.02819 0.03103 -2.77940 D65 -0.73374 -0.00006 0.00261 0.02483 0.02752 -0.70622 D66 1.39647 0.00066 0.00301 0.03137 0.03442 1.43088 D67 1.67038 -0.00008 -0.00087 -0.02131 -0.02214 1.64824 D68 -0.48459 0.00019 -0.00061 -0.02355 -0.02416 -0.50875 D69 -2.58044 0.00011 -0.00060 -0.02243 -0.02304 -2.60348 D70 -0.36423 -0.00001 -0.00116 -0.02172 -0.02283 -0.38706 D71 -2.51920 0.00026 -0.00091 -0.02397 -0.02485 -2.54405 D72 1.66813 0.00018 -0.00089 -0.02285 -0.02374 1.64440 D73 -2.47789 -0.00010 -0.00144 -0.02458 -0.02597 -2.50387 D74 1.65033 0.00017 -0.00119 -0.02683 -0.02799 1.62233 D75 -0.44552 0.00009 -0.00118 -0.02570 -0.02688 -0.47240 D76 0.95785 0.00007 0.00163 0.00504 0.00665 0.96450 D77 3.09753 0.00004 0.00110 0.00173 0.00283 3.10036 D78 -1.10356 0.00010 0.00126 0.00364 0.00489 -1.09867 D79 -1.16564 -0.00002 0.00162 0.00653 0.00814 -1.15750 D80 0.97404 -0.00006 0.00109 0.00323 0.00432 0.97835 D81 3.05614 0.00001 0.00124 0.00513 0.00638 3.06252 D82 3.09142 -0.00001 0.00131 0.00661 0.00790 3.09932 D83 -1.05209 -0.00004 0.00078 0.00331 0.00408 -1.04801 D84 1.03001 0.00002 0.00093 0.00521 0.00614 1.03615 D85 2.51804 -0.00113 -0.00131 -0.07134 -0.07263 2.44541 D86 -1.69017 -0.00102 0.00210 -0.06740 -0.06531 -1.75547 D87 0.51822 -0.00101 -0.00109 -0.07946 -0.08055 0.43767 D88 3.12555 0.00008 -0.00012 0.05147 0.05133 -3.10630 D89 1.12019 0.00005 -0.00007 0.05189 0.05181 1.17200 D90 0.99794 0.00027 0.00044 0.05401 0.05447 1.05241 D91 -1.00742 0.00024 0.00049 0.05444 0.05495 -0.95247 D92 -1.11526 0.00014 0.00003 0.04983 0.04986 -1.06540 D93 -3.12062 0.00011 0.00009 0.05025 0.05033 -3.07028 D94 1.07429 -0.00026 -0.00275 -0.02611 -0.02888 1.04541 D95 -1.14335 -0.00023 -0.00323 -0.02937 -0.03264 -1.17599 D96 3.10623 -0.00023 -0.00334 -0.02881 -0.03219 3.07404 D97 1.12090 -0.00014 -0.00065 0.02001 0.01933 1.14023 D98 -2.94827 0.00037 -0.00115 0.02592 0.02475 -2.92352 D99 -0.92140 -0.00010 -0.00086 0.02336 0.02249 -0.89891 D100 -3.00370 0.00040 -0.00197 0.02357 0.02159 -2.98211 D101 -0.78969 0.00091 -0.00248 0.02948 0.02701 -0.76268 D102 1.23718 0.00043 -0.00218 0.02693 0.02475 1.26194 D103 -0.90159 -0.00022 -0.00163 0.01906 0.01742 -0.88418 D104 1.31241 0.00029 -0.00214 0.02497 0.02284 1.33526 D105 -2.94390 -0.00019 -0.00184 0.02241 0.02058 -2.92332 D106 2.60396 -0.00001 -0.00356 -0.00722 -0.01078 2.59317 D107 0.46485 0.00028 -0.00321 -0.00453 -0.00773 0.45712 D108 -1.61494 0.00046 -0.00325 -0.00309 -0.00635 -1.62129 D109 1.02417 0.00093 0.01079 -0.00542 0.00539 1.02957 D110 -1.11791 -0.00006 0.00930 -0.00192 0.00738 -1.11053 D111 3.10255 -0.00001 0.00953 -0.00074 0.00880 3.11135 D112 -0.99640 0.00007 0.00103 -0.01037 -0.00933 -1.00573 D113 1.17595 -0.00016 -0.00074 -0.01258 -0.01330 1.16265 D114 -3.02900 0.00013 -0.00023 -0.01184 -0.01205 -3.04105 D115 1.07021 -0.00036 0.00356 -0.00817 -0.00463 1.06558 D116 -3.04063 -0.00060 0.00179 -0.01039 -0.00860 -3.04923 D117 -0.96239 -0.00031 0.00230 -0.00965 -0.00735 -0.96974 D118 3.06814 0.00026 0.00430 -0.00177 0.00250 3.07063 D119 -1.04270 0.00003 0.00253 -0.00399 -0.00147 -1.04418 D120 1.03553 0.00032 0.00304 -0.00325 -0.00023 1.03531 D121 -0.22766 0.00002 0.00109 0.02059 0.02166 -0.20600 D122 1.85583 -0.00028 0.00134 0.01747 0.01879 1.87461 D123 -2.29390 -0.00014 0.00126 0.02043 0.02169 -2.27221 D124 2.00015 0.00038 0.00203 0.02697 0.02898 2.02912 D125 -2.19955 0.00008 0.00227 0.02385 0.02611 -2.17345 D126 -0.06609 0.00022 0.00220 0.02681 0.02901 -0.03708 D127 -2.21363 0.00020 0.00183 0.02403 0.02585 -2.18777 D128 -0.13014 -0.00010 0.00207 0.02090 0.02298 -0.10716 D129 2.00332 0.00005 0.00200 0.02387 0.02588 2.02921 D130 -0.95987 -0.00015 -0.00261 -0.02283 -0.02547 -0.98534 D131 1.17530 -0.00013 -0.00191 -0.02082 -0.02278 1.15252 D132 -3.07509 -0.00012 -0.00227 -0.02223 -0.02454 -3.09963 D133 3.10848 0.00001 -0.00339 -0.02838 -0.03174 3.07674 D134 -1.03954 0.00003 -0.00270 -0.02638 -0.02905 -1.06859 D135 0.99325 0.00003 -0.00306 -0.02779 -0.03081 0.96245 D136 1.03408 -0.00006 -0.00290 -0.02473 -0.02764 1.00644 D137 -3.11394 -0.00004 -0.00221 -0.02273 -0.02495 -3.13889 D138 -1.08115 -0.00003 -0.00257 -0.02413 -0.02671 -1.10785 D139 -0.79423 -0.00032 0.00061 -0.01961 -0.01898 -0.81321 D140 -2.94487 -0.00024 0.00045 -0.01782 -0.01736 -2.96223 D141 1.28367 -0.00011 0.00059 -0.01766 -0.01707 1.26660 D142 -2.94573 -0.00004 0.00085 -0.02063 -0.01976 -2.96549 D143 1.18681 0.00005 0.00068 -0.01884 -0.01815 1.16867 D144 -0.86783 0.00018 0.00082 -0.01867 -0.01786 -0.88569 D145 1.24756 -0.00004 0.00096 -0.02170 -0.02074 1.22682 D146 -0.90308 0.00004 0.00079 -0.01991 -0.01912 -0.92220 D147 -2.95773 0.00017 0.00093 -0.01975 -0.01883 -2.97656 D148 2.91646 -0.00011 -0.00099 0.00831 0.00735 2.92382 D149 -1.32316 -0.00023 -0.00137 0.00782 0.00647 -1.31669 D150 -1.21216 0.00022 -0.00090 0.00780 0.00687 -1.20528 D151 0.83140 0.00010 -0.00129 0.00731 0.00599 0.83739 D152 0.88346 0.00014 -0.00119 0.00917 0.00798 0.89144 D153 2.92702 0.00002 -0.00158 0.00868 0.00710 2.93412 D154 1.05175 0.00020 -0.01898 0.01018 -0.00879 1.04296 D155 -3.07967 0.00003 -0.01567 0.00875 -0.00692 -3.08659 D156 -1.00625 -0.00011 -0.01840 0.00732 -0.01106 -1.01732 D157 -1.00910 0.00043 -0.00528 0.00886 0.00358 -1.00552 D158 -3.12455 0.00032 -0.00528 0.00948 0.00420 -3.12034 D159 1.08260 0.00037 -0.00495 0.00893 0.00398 1.08658 D160 3.11008 -0.00007 -0.00351 0.01399 0.01047 3.12056 D161 0.99464 -0.00018 -0.00351 0.01460 0.01109 1.00573 D162 -1.08140 -0.00013 -0.00318 0.01405 0.01087 -1.07053 D163 0.99723 0.00009 -0.00506 0.01003 0.00496 1.00219 D164 -1.11822 -0.00001 -0.00506 0.01065 0.00558 -1.11263 D165 3.08893 0.00004 -0.00473 0.01010 0.00536 3.09429 D166 -2.77054 0.00018 0.00162 0.01217 0.01380 -2.75673 D167 -0.63056 0.00011 -0.00073 0.00902 0.00829 -0.62228 D168 1.47089 0.00002 0.00144 0.01245 0.01390 1.48479 D169 1.13746 0.00002 -0.00065 -0.00087 -0.00148 1.13598 D170 -3.03089 0.00005 -0.00009 -0.00365 -0.00378 -3.03467 D171 -0.99269 -0.00014 -0.00049 -0.00473 -0.00521 -0.99790 D172 3.04176 0.00012 0.00026 0.00309 0.00336 3.04511 D173 0.91959 0.00004 -0.00026 0.00204 0.00178 0.92137 D174 -1.16498 -0.00022 -0.00050 0.00061 0.00010 -1.16488 D175 -0.92407 -0.00007 0.01485 -0.01380 0.00110 -0.92298 D176 -2.99435 0.00037 0.01271 -0.00586 0.00687 -2.98748 D177 1.14002 0.00034 0.01533 -0.00440 0.01092 1.15095 D178 -3.01296 -0.00018 0.01017 -0.01072 -0.00052 -3.01348 D179 1.19995 0.00027 0.00804 -0.00278 0.00525 1.20520 D180 -0.94886 0.00023 0.01065 -0.00132 0.00931 -0.93955 D181 1.15775 -0.00013 0.01375 -0.01451 -0.00073 1.15702 D182 -0.91252 0.00032 0.01161 -0.00657 0.00504 -0.90748 D183 -3.06134 0.00028 0.01423 -0.00511 0.00910 -3.05224 D184 1.27648 -0.00011 -0.00845 -0.01887 -0.02731 1.24917 D185 -2.81650 -0.00003 -0.00818 -0.01869 -0.02686 -2.84337 D186 -0.79843 0.00001 -0.00825 -0.01727 -0.02552 -0.82394 D187 -2.88978 -0.00032 -0.00113 -0.02570 -0.02683 -2.91661 D188 -0.69958 -0.00024 -0.00086 -0.02552 -0.02638 -0.72596 D189 1.31850 -0.00020 -0.00093 -0.02411 -0.02504 1.29346 D190 -0.79821 -0.00000 -0.00503 -0.01793 -0.02296 -0.82117 D191 1.39199 0.00008 -0.00476 -0.01775 -0.02251 1.36949 D192 -2.87312 0.00012 -0.00483 -0.01633 -0.02116 -2.89428 D193 0.93461 0.00016 -0.00335 0.00628 0.00294 0.93754 D194 3.06478 -0.00014 -0.00095 0.00212 0.00118 3.06595 D195 -1.14614 -0.00011 -0.00244 0.00273 0.00028 -1.14586 D196 2.99670 0.00010 -0.00301 0.00699 0.00398 3.00068 D197 -1.15632 -0.00020 -0.00061 0.00282 0.00222 -1.15410 D198 0.91595 -0.00018 -0.00210 0.00344 0.00133 0.91728 D199 -1.14969 0.00024 -0.00367 0.00712 0.00346 -1.14623 D200 0.98048 -0.00006 -0.00126 0.00296 0.00171 0.98218 D201 3.05275 -0.00004 -0.00276 0.00358 0.00081 3.05356 D202 -2.98146 -0.00050 -0.00450 -0.10535 -0.10986 -3.09132 D203 1.20917 -0.00056 -0.00439 -0.10599 -0.11037 1.09880 D204 -0.92094 -0.00064 -0.00425 -0.10595 -0.11020 -1.03114 D205 -1.42152 -0.00004 0.00431 -0.02642 -0.02210 -1.44362 D206 2.75768 -0.00004 0.00030 -0.02270 -0.02239 2.73529 D207 0.71621 -0.00009 0.00112 -0.02857 -0.02747 0.68874 D208 -3.06512 0.00007 0.00123 0.02284 0.02407 -3.04105 D209 1.18117 0.00019 0.00146 0.02426 0.02572 1.20689 D210 1.08383 0.00007 0.00088 0.02302 0.02390 1.10773 D211 -0.95306 0.00019 0.00111 0.02444 0.02555 -0.92751 D212 -0.99393 0.00006 0.00106 0.02190 0.02296 -0.97097 D213 -3.03082 0.00019 0.00128 0.02333 0.02461 -3.00621 Item Value Threshold Converged? Maximum Force 0.001305 0.002500 YES RMS Force 0.000347 0.001667 YES Maximum Displacement 0.301344 0.010000 NO RMS Displacement 0.064725 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170429 -1.022903 -0.362200 2 6 0 -0.129413 -0.342263 0.071631 3 8 0 2.228700 -0.643600 0.528365 4 6 0 1.062565 -2.559466 -0.305333 5 6 0 -1.315972 -0.853626 -0.759548 6 8 0 0.006803 1.069200 -0.068349 7 6 0 3.058141 0.381402 0.092568 8 6 0 -0.152981 -3.039611 -1.107507 9 7 0 2.274688 -3.252992 -0.748317 10 8 0 -2.509415 -0.104381 -0.500434 11 6 0 -1.480369 -2.380466 -0.676678 12 8 0 3.990575 -0.222449 -0.827322 13 6 0 3.810780 0.997010 1.307247 14 6 0 -2.920765 0.281632 0.800779 15 7 0 -2.638086 -2.797410 -1.479593 16 6 0 5.209054 0.465066 -1.078571 17 6 0 5.184486 0.319187 1.448169 18 8 0 3.063657 0.887365 2.490533 19 8 0 -3.430985 1.597425 0.702632 20 6 0 -4.020054 -0.616571 1.384868 21 6 0 6.041991 0.660289 0.226140 22 6 0 5.013954 1.785914 -1.831439 23 7 0 5.761549 0.676197 2.746516 24 6 0 -4.540948 1.734036 -0.204421 25 6 0 -5.217604 -0.604574 0.444971 26 8 0 -3.538534 -1.924754 1.623359 27 8 0 7.194767 -0.176766 0.287863 28 8 0 4.327660 1.515715 -3.040537 29 6 0 -5.706978 0.830111 0.252460 30 6 0 -4.908640 3.215039 -0.246725 31 8 0 -6.219764 -1.427242 1.042503 32 8 0 -6.758772 0.768586 -0.715437 33 7 0 -3.898104 3.994527 -0.962152 34 1 0 1.419510 -0.712903 -1.386384 35 1 0 -0.274473 -0.593299 1.134260 36 1 0 0.913235 -2.828771 0.749859 37 1 0 -1.106697 -0.600695 -1.810496 38 1 0 -0.870812 1.430128 -0.282331 39 1 0 2.474644 1.142228 -0.436159 40 1 0 0.017990 -2.828920 -2.176797 41 1 0 -0.230826 -4.129224 -1.015607 42 1 0 3.064972 -2.841419 -0.250856 43 1 0 2.441425 -3.023324 -1.729988 44 1 0 -1.709233 -2.644727 0.360021 45 1 0 3.984614 2.067257 1.074642 46 1 0 -2.076853 0.348159 1.491223 47 1 0 -2.753621 -3.806244 -1.387293 48 1 0 -2.439577 -2.631179 -2.467928 49 1 0 5.760993 -0.215329 -1.736319 50 1 0 5.025225 -0.763908 1.452594 51 1 0 3.741517 0.800381 3.191977 52 1 0 -4.318968 -0.151729 2.339137 53 1 0 6.349097 1.719685 0.308507 54 1 0 4.463232 2.505108 -1.204395 55 1 0 6.011891 2.221597 -2.017237 56 1 0 6.562924 0.080516 2.942141 57 1 0 6.110524 1.635268 2.725608 58 1 0 -4.237423 1.404831 -1.207093 59 1 0 -4.911693 -1.022151 -0.523407 60 1 0 -4.328810 -2.491381 1.639331 61 1 0 7.801435 0.086922 -0.421193 62 1 0 4.130661 2.362907 -3.467657 63 1 0 -6.092268 1.196092 1.216250 64 1 0 -5.925316 3.303358 -0.676420 65 1 0 -4.958820 3.581439 0.785547 66 1 0 -6.959045 -1.449907 0.414538 67 1 0 -7.324863 1.545513 -0.598061 68 1 0 -4.115222 4.986754 -0.895230 69 1 0 -3.923290 3.760697 -1.953828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2321527 0.0557313 0.0519805 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3970.1114987354 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90173918 A.U. after 11 cycles Convg = 0.4631D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001493692 RMS 0.000293000 Step number 29 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 4.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00169 0.00223 0.00244 0.00260 0.00437 Eigenvalues --- 0.00475 0.00490 0.00505 0.00677 0.00713 Eigenvalues --- 0.00725 0.00770 0.00784 0.00868 0.00902 Eigenvalues --- 0.01030 0.01207 0.01296 0.01307 0.01318 Eigenvalues --- 0.01363 0.01413 0.01433 0.01633 0.01896 Eigenvalues --- 0.02048 0.02669 0.02834 0.03001 0.03053 Eigenvalues --- 0.03277 0.03384 0.03746 0.03914 0.04152 Eigenvalues --- 0.04238 0.04260 0.04364 0.04417 0.04450 Eigenvalues --- 0.04498 0.04566 0.04572 0.04630 0.04652 Eigenvalues --- 0.04718 0.04748 0.04846 0.04849 0.04904 Eigenvalues --- 0.04986 0.05068 0.05150 0.05243 0.05268 Eigenvalues --- 0.05291 0.05506 0.05556 0.05582 0.05611 Eigenvalues --- 0.05733 0.05807 0.05842 0.05900 0.06010 Eigenvalues --- 0.06269 0.06395 0.06535 0.06617 0.06720 Eigenvalues --- 0.06836 0.06949 0.07050 0.07200 0.07247 Eigenvalues --- 0.07351 0.07548 0.07887 0.08474 0.08708 Eigenvalues --- 0.09143 0.09210 0.09857 0.10007 0.10496 Eigenvalues --- 0.10716 0.11100 0.11821 0.11971 0.12480 Eigenvalues --- 0.12956 0.13441 0.13710 0.14742 0.15376 Eigenvalues --- 0.15786 0.15945 0.15982 0.15982 0.15995 Eigenvalues --- 0.16003 0.16004 0.16005 0.16024 0.16033 Eigenvalues --- 0.16045 0.16094 0.16138 0.16189 0.16223 Eigenvalues --- 0.16290 0.17042 0.17153 0.17463 0.17837 Eigenvalues --- 0.18075 0.18521 0.18961 0.19478 0.19680 Eigenvalues --- 0.19912 0.20233 0.20998 0.21511 0.21849 Eigenvalues --- 0.22157 0.22852 0.24348 0.25332 0.25503 Eigenvalues --- 0.25805 0.26186 0.26584 0.26911 0.26993 Eigenvalues --- 0.27057 0.27317 0.27355 0.27511 0.27719 Eigenvalues --- 0.28128 0.28429 0.29301 0.31951 0.33080 Eigenvalues --- 0.33776 0.34051 0.34176 0.34262 0.34287 Eigenvalues --- 0.34309 0.34314 0.34350 0.34377 0.34404 Eigenvalues --- 0.34424 0.34442 0.34489 0.34517 0.34561 Eigenvalues --- 0.34604 0.34672 0.34734 0.34867 0.35261 Eigenvalues --- 0.35367 0.35507 0.35761 0.36054 0.36338 Eigenvalues --- 0.36618 0.36956 0.37753 0.38051 0.38716 Eigenvalues --- 0.40259 0.40601 0.40970 0.41229 0.41674 Eigenvalues --- 0.41948 0.42232 0.42752 0.43433 0.43912 Eigenvalues --- 0.43925 0.43953 0.44020 0.44032 0.44103 Eigenvalues --- 0.44209 0.44257 0.44645 0.51021 0.51306 Eigenvalues --- 0.51427 0.51458 0.51491 0.51665 0.51807 Eigenvalues --- 0.528941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.198 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.70665 -0.57759 -0.00520 -0.07255 -0.12704 DIIS coeff's: 0.07574 Cosine: 0.629 > 0.500 Length: 1.560 GDIIS step was calculated using 6 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.16624601 RMS(Int)= 0.00847623 Iteration 2 RMS(Cart)= 0.01359044 RMS(Int)= 0.00030372 Iteration 3 RMS(Cart)= 0.00029588 RMS(Int)= 0.00011132 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00011132 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89139 0.00026 -0.00416 -0.00225 -0.00649 2.88490 R2 2.71024 -0.00055 0.00101 0.00176 0.00277 2.71300 R3 2.91281 -0.00060 0.00101 0.00036 0.00139 2.91421 R4 2.07620 0.00033 -0.00044 -0.00022 -0.00066 2.07554 R5 2.90322 -0.00011 0.00152 -0.00135 0.00012 2.90334 R6 2.69270 -0.00025 -0.00060 -0.00370 -0.00431 2.68839 R7 2.08148 -0.00028 0.00186 0.00107 0.00293 2.08442 R8 2.62428 -0.00135 0.00248 -0.00066 0.00182 2.62611 R9 2.89787 0.00002 -0.00247 -0.00071 -0.00313 2.89473 R10 2.76860 -0.00034 0.00189 -0.00015 0.00174 2.77034 R11 2.07720 -0.00001 -0.00005 0.00001 -0.00004 2.07716 R12 2.70753 0.00063 0.00284 0.00165 0.00449 2.71202 R13 2.90621 -0.00024 -0.00057 -0.00218 -0.00278 2.90343 R14 2.08064 -0.00005 -0.00134 -0.00273 -0.00407 2.07658 R15 1.83825 0.00015 0.00062 0.00042 0.00104 1.83929 R16 2.72558 -0.00058 0.00007 -0.00080 -0.00082 2.72476 R17 2.94026 -0.00008 -0.00102 -0.00036 -0.00136 2.93890 R18 2.06912 0.00030 -0.00124 0.00128 0.00005 2.06917 R19 2.91658 0.00013 -0.00118 0.00126 0.00015 2.91673 R20 2.08471 0.00007 -0.00012 0.00046 0.00034 2.08504 R21 2.07161 0.00003 -0.00030 0.00021 -0.00009 2.07152 R22 1.92846 0.00008 -0.00023 0.00009 -0.00014 1.92832 R23 1.93106 0.00005 -0.00012 0.00029 0.00017 1.93123 R24 2.68006 -0.00060 -0.00001 -0.00631 -0.00632 2.67374 R25 2.77656 0.00049 -0.00112 0.00049 -0.00063 2.77593 R26 2.06747 0.00020 -0.00025 0.00030 0.00005 2.06752 R27 2.68613 -0.00048 0.00067 -0.00087 -0.00029 2.68584 R28 2.90697 -0.00011 -0.00175 -0.00011 -0.00178 2.90519 R29 2.65261 -0.00016 -0.00060 0.00034 -0.00026 2.65235 R30 2.09560 -0.00014 0.00070 -0.00166 -0.00097 2.09463 R31 2.67332 -0.00093 0.00012 -0.00134 -0.00139 2.67193 R32 2.90082 0.00039 0.00176 0.00102 0.00258 2.90339 R33 2.06433 0.00011 -0.00162 -0.00012 -0.00174 2.06259 R34 1.92679 0.00006 -0.00044 -0.00044 -0.00089 1.92591 R35 1.93071 -0.00010 0.00006 -0.00020 -0.00013 1.93058 R36 2.94832 -0.00014 0.00201 -0.00046 0.00152 2.94984 R37 2.89659 -0.00054 -0.00011 -0.00267 -0.00277 2.89382 R38 2.07027 0.00006 -0.00037 0.00017 -0.00021 2.07006 R39 2.89383 -0.00037 -0.00019 -0.00049 -0.00059 2.89323 R40 2.76841 0.00028 -0.00060 0.00171 0.00111 2.76951 R41 2.06878 0.00017 -0.00074 -0.00010 -0.00084 2.06794 R42 1.85066 -0.00021 -0.00068 -0.00042 -0.00110 1.84956 R43 2.72109 -0.00149 0.00541 -0.00171 0.00384 2.72493 R44 2.87690 -0.00019 -0.00222 -0.00160 -0.00397 2.87293 R45 2.67253 0.00030 0.00138 0.00036 0.00174 2.67427 R46 2.08390 -0.00026 0.00002 -0.00039 -0.00038 2.08352 R47 2.69468 0.00040 -0.00076 0.00112 0.00035 2.69503 R48 2.09019 -0.00007 0.00070 0.00007 0.00078 2.09097 R49 2.67643 -0.00003 -0.00026 -0.00027 -0.00053 2.67591 R50 2.08189 0.00015 0.00003 0.00027 0.00031 2.08220 R51 2.08746 0.00016 -0.00021 0.00062 0.00041 2.08787 R52 1.92280 0.00002 0.00001 0.00012 0.00013 1.92293 R53 1.92904 0.00015 0.00006 0.00051 0.00057 1.92961 R54 2.91866 -0.00035 -0.00028 -0.00376 -0.00383 2.91483 R55 2.88476 -0.00048 -0.00006 -0.00204 -0.00210 2.88267 R56 2.07513 -0.00011 0.00072 -0.00056 0.00016 2.07529 R57 2.88755 -0.00075 0.00090 -0.00204 -0.00096 2.88659 R58 2.69785 0.00049 -0.00470 -0.00108 -0.00578 2.69207 R59 2.07501 0.00004 0.00048 -0.00002 0.00046 2.07547 R60 1.83786 -0.00008 -0.00090 -0.00125 -0.00216 1.83570 R61 1.83249 0.00002 -0.00026 -0.00011 -0.00037 1.83212 R62 1.83116 -0.00009 -0.00006 -0.00036 -0.00042 1.83074 R63 2.70362 0.00102 -0.00205 0.00412 0.00207 2.70569 R64 2.07980 0.00018 -0.00018 0.00006 -0.00012 2.07968 R65 2.76483 0.00013 0.00071 0.00040 0.00111 2.76594 R66 2.09246 -0.00008 -0.00008 -0.00020 -0.00028 2.09218 R67 2.07212 0.00002 0.00027 0.00068 0.00095 2.07307 R68 1.83351 0.00041 0.00085 0.00184 0.00269 1.83620 R69 1.83006 -0.00010 -0.00020 -0.00059 -0.00079 1.82927 R70 1.92356 0.00014 -0.00037 0.00027 -0.00010 1.92347 R71 1.92598 0.00002 -0.00010 0.00021 0.00011 1.92609 A1 1.91044 0.00116 -0.00053 0.00183 0.00143 1.91187 A2 1.95362 -0.00013 0.00324 -0.00189 0.00105 1.95467 A3 1.90858 -0.00024 0.00427 -0.00232 0.00198 1.91056 A4 1.86750 -0.00095 -0.00564 -0.00278 -0.00835 1.85915 A5 1.91446 -0.00009 -0.00140 0.00219 0.00069 1.91516 A6 1.90872 0.00024 -0.00010 0.00310 0.00300 1.91172 A7 1.93335 0.00026 0.00787 0.00577 0.01335 1.94670 A8 1.90877 -0.00022 -0.00816 -0.00590 -0.01386 1.89491 A9 1.85880 -0.00018 -0.00388 -0.00905 -0.01290 1.84590 A10 1.92879 -0.00018 -0.00280 -0.00108 -0.00372 1.92506 A11 1.92236 -0.00009 0.00143 -0.00053 0.00101 1.92337 A12 1.91041 0.00041 0.00548 0.01064 0.01596 1.92636 A13 2.02758 -0.00098 0.00246 -0.00050 0.00196 2.02954 A14 1.92655 -0.00007 0.00090 0.00189 0.00268 1.92923 A15 1.98541 -0.00026 -0.00173 -0.00066 -0.00234 1.98307 A16 1.86414 0.00000 0.00110 -0.00464 -0.00353 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0.02052 0.00536 0.02586 1.90047 D123 -2.27221 0.00014 0.02288 0.00149 0.02439 -2.24782 D124 2.02912 -0.00017 0.02145 0.00728 0.02872 2.05784 D125 -2.17345 -0.00004 0.02235 0.01007 0.03241 -2.14104 D126 -0.03708 -0.00011 0.02471 0.00620 0.03094 -0.00614 D127 -2.18777 -0.00015 0.02270 0.00188 0.02459 -2.16318 D128 -0.10716 -0.00001 0.02359 0.00467 0.02828 -0.07888 D129 2.02921 -0.00009 0.02595 0.00081 0.02681 2.05602 D130 -0.98534 0.00015 -0.00814 -0.03230 -0.04055 -1.02588 D131 1.15252 0.00001 -0.00647 -0.03322 -0.03981 1.11271 D132 -3.09963 0.00016 -0.00958 -0.03034 -0.04005 -3.13968 D133 3.07674 -0.00006 -0.00950 -0.04293 -0.05229 3.02445 D134 -1.06859 -0.00019 -0.00783 -0.04384 -0.05156 -1.12015 D135 0.96245 -0.00004 -0.01094 -0.04097 -0.05180 0.91065 D136 1.00644 -0.00005 -0.00822 -0.03861 -0.04681 0.95963 D137 -3.13889 -0.00018 -0.00655 -0.03953 -0.04607 3.09823 D138 -1.10785 -0.00003 -0.00965 -0.03665 -0.04631 -1.15417 D139 -0.81321 0.00001 -0.01589 0.01014 -0.00567 -0.81888 D140 -2.96223 0.00002 -0.01728 0.00894 -0.00829 -2.97052 D141 1.26660 0.00001 -0.01687 0.01100 -0.00584 1.26076 D142 -2.96549 -0.00002 -0.01383 0.01219 -0.00161 -2.96711 D143 1.16867 -0.00002 -0.01522 0.01099 -0.00423 1.16444 D144 -0.88569 -0.00003 -0.01482 0.01305 -0.00178 -0.88747 D145 1.22682 0.00008 -0.01738 0.01655 -0.00082 1.22600 D146 -0.92220 0.00009 -0.01877 0.01535 -0.00343 -0.92564 D147 -2.97656 0.00008 -0.01836 0.01741 -0.00099 -2.97755 D148 2.92382 0.00018 0.01163 -0.00215 0.00950 2.93332 D149 -1.31669 -0.00002 0.01244 -0.00910 0.00336 -1.31333 D150 -1.20528 0.00002 0.00855 -0.00458 0.00395 -1.20133 D151 0.83739 -0.00018 0.00937 -0.01153 -0.00219 0.83521 D152 0.89144 -0.00004 0.01285 -0.00788 0.00498 0.89641 D153 2.93412 -0.00024 0.01367 -0.01483 -0.00116 2.93295 D154 1.04296 0.00018 -0.00888 0.01394 0.00517 1.04812 D155 -3.08659 -0.00013 -0.00778 0.01001 0.00225 -3.08433 D156 -1.01732 -0.00012 -0.01235 0.01216 -0.00024 -1.01756 D157 -1.00552 0.00019 0.00177 0.00123 0.00282 -1.00270 D158 -3.12034 0.00006 0.00273 -0.00580 -0.00317 -3.12352 D159 1.08658 -0.00006 0.00096 -0.00786 -0.00694 1.07964 D160 3.12056 0.00006 0.00603 0.00836 0.01430 3.13486 D161 1.00573 -0.00007 0.00699 0.00134 0.00830 1.01403 D162 -1.07053 -0.00019 0.00522 -0.00073 0.00454 -1.06599 D163 1.00219 0.00018 0.00270 0.00265 0.00525 1.00745 D164 -1.11263 0.00006 0.00366 -0.00437 -0.00074 -1.11337 D165 3.09429 -0.00007 0.00189 -0.00644 -0.00450 3.08979 D166 -2.75673 0.00022 0.00757 0.01020 0.01778 -2.73895 D167 -0.62228 0.00006 0.00450 0.00397 0.00846 -0.61382 D168 1.48479 -0.00012 0.00812 0.00581 0.01393 1.49872 D169 1.13598 -0.00000 -0.00210 -0.00786 -0.00986 1.12613 D170 -3.03467 -0.00005 -0.00189 -0.00300 -0.00500 -3.03967 D171 -0.99790 -0.00000 -0.00459 -0.00441 -0.00899 -1.00689 D172 3.04511 -0.00008 -0.00058 -0.00318 -0.00376 3.04135 D173 0.92137 0.00002 0.00110 -0.00328 -0.00218 0.91919 D174 -1.16488 -0.00010 0.00100 -0.00697 -0.00597 -1.17084 D175 -0.92298 -0.00013 0.00213 -0.01703 -0.01524 -0.93822 D176 -2.98748 -0.00018 0.00348 -0.01442 -0.01116 -2.99864 D177 1.15095 -0.00024 0.00572 -0.01759 -0.01196 1.13899 D178 -3.01348 0.00018 0.00364 -0.01058 -0.00710 -3.02058 D179 1.20520 0.00013 0.00498 -0.00797 -0.00301 1.20219 D180 -0.93955 0.00007 0.00722 -0.01114 -0.00381 -0.94337 D181 1.15702 0.00012 0.00128 -0.01615 -0.01502 1.14200 D182 -0.90748 0.00007 0.00263 -0.01354 -0.01093 -0.91841 D183 -3.05224 0.00001 0.00487 -0.01671 -0.01173 -3.06397 D184 1.24917 -0.00002 -0.02392 0.01213 -0.01194 1.23722 D185 -2.84337 0.00005 -0.02345 0.01190 -0.01170 -2.85506 D186 -0.82394 0.00000 -0.02238 0.01284 -0.00969 -0.83364 D187 -2.91661 -0.00008 -0.02530 0.00270 -0.02244 -2.93905 D188 -0.72596 -0.00001 -0.02484 0.00248 -0.02220 -0.74816 D189 1.29346 -0.00005 -0.02377 0.00342 -0.02019 1.27327 D190 -0.82117 -0.00000 -0.01910 0.00962 -0.00949 -0.83066 D191 1.36949 0.00006 -0.01864 0.00939 -0.00925 1.36024 D192 -2.89428 0.00002 -0.01757 0.01033 -0.00724 -2.90152 D193 0.93754 -0.00000 0.00266 0.01236 0.01512 0.95267 D194 3.06595 -0.00023 0.00639 0.01143 0.01786 3.08381 D195 -1.14586 -0.00032 0.00573 0.00969 0.01538 -1.13048 D196 3.00068 0.00038 0.00405 0.02306 0.02719 3.02787 D197 -1.15410 0.00015 0.00779 0.02213 0.02993 -1.12417 D198 0.91728 0.00006 0.00712 0.02039 0.02745 0.94473 D199 -1.14623 0.00030 0.00395 0.02285 0.02682 -1.11941 D200 0.98218 0.00007 0.00768 0.02192 0.02955 1.01173 D201 3.05356 -0.00001 0.00702 0.02018 0.02707 3.08063 D202 -3.09132 -0.00003 -0.09958 -0.07651 -0.17593 3.01593 D203 1.09880 -0.00020 -0.09937 -0.08283 -0.18236 0.91644 D204 -1.03114 -0.00005 -0.09880 -0.07942 -0.17821 -1.20935 D205 -1.44362 -0.00009 -0.01978 -0.01537 -0.03488 -1.47849 D206 2.73529 0.00000 -0.02232 -0.01133 -0.03394 2.70135 D207 0.68874 0.00024 -0.02519 -0.00935 -0.03453 0.65421 D208 -3.04105 -0.00005 0.02332 0.03096 0.05428 -2.98678 D209 1.20689 -0.00002 0.02276 0.03266 0.05542 1.26231 D210 1.10773 0.00015 0.02377 0.03322 0.05699 1.16472 D211 -0.92751 0.00019 0.02321 0.03492 0.05814 -0.86937 D212 -0.97097 0.00010 0.02213 0.03107 0.05320 -0.91777 D213 -3.00621 0.00013 0.02157 0.03277 0.05435 -2.95186 Item Value Threshold Converged? Maximum Force 0.001494 0.002500 YES RMS Force 0.000293 0.001667 YES Maximum Displacement 0.984042 0.010000 NO RMS Displacement 0.169620 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153299 1.087408 -0.331807 2 6 0 0.160089 0.397853 0.028886 3 8 0 -2.192612 0.630741 0.547056 4 6 0 -1.070076 2.617100 -0.154924 5 6 0 1.345221 1.006003 -0.736673 6 8 0 0.040268 -0.988414 -0.267413 7 6 0 -3.001378 -0.391291 0.064824 8 6 0 0.131950 3.181728 -0.918354 9 7 0 -2.298104 3.320369 -0.537699 10 8 0 2.551188 0.265874 -0.496935 11 6 0 1.476559 2.524301 -0.541377 12 8 0 -3.948336 0.238750 -0.821370 13 6 0 -3.730476 -1.075444 1.256040 14 6 0 2.955636 -0.159026 0.790612 15 7 0 2.619915 3.024864 -1.315987 16 6 0 -5.190482 -0.409023 -1.061200 17 6 0 -5.093911 -0.398572 1.471350 18 8 0 -2.954857 -1.046258 2.425463 19 8 0 3.301120 -1.527348 0.703881 20 6 0 4.168398 0.620828 1.321265 21 6 0 -5.984299 -0.673555 0.256586 22 6 0 -5.056096 -1.679593 -1.905358 23 7 0 -5.638086 -0.824010 2.763927 24 6 0 4.359011 -1.808567 -0.234768 25 6 0 5.323719 0.442112 0.349373 26 8 0 3.837766 1.981516 1.525968 27 8 0 -7.136517 0.155382 0.394985 28 8 0 -4.467344 -1.332451 -3.145521 29 6 0 5.632153 -1.044702 0.183332 30 6 0 4.541090 -3.322908 -0.259002 31 8 0 6.438298 1.154297 0.878460 32 8 0 6.670149 -1.123624 -0.799699 33 7 0 3.410023 -3.979501 -0.916202 34 1 0 -1.416897 0.851766 -1.371672 35 1 0 0.289676 0.548823 1.113819 36 1 0 -0.923146 2.801639 0.918653 37 1 0 1.165033 0.815265 -1.803763 38 1 0 0.934338 -1.373065 -0.271169 39 1 0 -2.402226 -1.108616 -0.505608 40 1 0 -0.034975 3.043461 -2.000210 41 1 0 0.184350 4.263645 -0.749937 42 1 0 -3.080828 2.836527 -0.096677 43 1 0 -2.447077 3.190757 -1.540404 44 1 0 1.707245 2.717484 0.510516 45 1 0 -3.916301 -2.128937 0.965801 46 1 0 2.139293 -0.107199 1.513255 47 1 0 2.772401 4.004612 -1.080403 48 1 0 2.386022 3.012115 -2.310389 49 1 0 -5.751135 0.324273 -1.651039 50 1 0 -4.931642 0.681983 1.531124 51 1 0 -3.613728 -0.964653 3.144611 52 1 0 4.443032 0.151658 2.280470 53 1 0 -6.288143 -1.736887 0.293075 54 1 0 -4.458219 -2.432237 -1.366706 55 1 0 -6.066796 -2.105883 -2.037503 56 1 0 -6.434913 -0.240461 3.008842 57 1 0 -5.991451 -1.779853 2.699487 58 1 0 4.064227 -1.460831 -1.233877 59 1 0 5.027897 0.862609 -0.621148 60 1 0 4.677263 2.469064 1.491657 61 1 0 -7.760084 -0.067026 -0.313293 62 1 0 -4.301039 -2.150103 -3.637796 63 1 0 5.987021 -1.437907 1.148007 64 1 0 5.520105 -3.541082 -0.727693 65 1 0 4.588708 -3.676840 0.778266 66 1 0 7.189133 0.929607 0.304077 67 1 0 7.164172 -1.943991 -0.658346 68 1 0 3.476642 -4.987761 -0.793732 69 1 0 3.449966 -3.809637 -1.920395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2271277 0.0566059 0.0522368 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3970.3201386013 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90273773 A.U. after 15 cycles Convg = 0.2303D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002178726 RMS 0.000433098 Step number 30 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 7.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00068 0.00218 0.00244 0.00261 0.00419 Eigenvalues --- 0.00474 0.00486 0.00537 0.00680 0.00715 Eigenvalues --- 0.00718 0.00759 0.00785 0.00868 0.00887 Eigenvalues --- 0.01104 0.01220 0.01296 0.01298 0.01322 Eigenvalues --- 0.01369 0.01413 0.01527 0.01691 0.01906 Eigenvalues --- 0.02079 0.02655 0.02800 0.02973 0.03026 Eigenvalues --- 0.03261 0.03383 0.03741 0.03869 0.04155 Eigenvalues --- 0.04272 0.04290 0.04335 0.04420 0.04456 Eigenvalues --- 0.04484 0.04545 0.04553 0.04647 0.04667 Eigenvalues --- 0.04722 0.04769 0.04858 0.04866 0.04899 Eigenvalues --- 0.04976 0.05053 0.05159 0.05206 0.05261 Eigenvalues --- 0.05289 0.05489 0.05579 0.05590 0.05639 Eigenvalues --- 0.05776 0.05798 0.05845 0.05941 0.06065 Eigenvalues --- 0.06303 0.06349 0.06549 0.06665 0.06744 Eigenvalues --- 0.06914 0.06991 0.07064 0.07202 0.07249 Eigenvalues --- 0.07403 0.07587 0.07931 0.08503 0.08741 Eigenvalues --- 0.09154 0.09194 0.09798 0.10096 0.10495 Eigenvalues --- 0.10703 0.11114 0.11869 0.12023 0.12564 Eigenvalues --- 0.12958 0.13554 0.13735 0.14747 0.15351 Eigenvalues --- 0.15774 0.15959 0.15983 0.15988 0.15995 Eigenvalues --- 0.16003 0.16004 0.16022 0.16030 0.16042 Eigenvalues --- 0.16050 0.16109 0.16141 0.16189 0.16285 Eigenvalues --- 0.16332 0.17050 0.17230 0.17502 0.17827 Eigenvalues --- 0.18103 0.18596 0.19056 0.19450 0.19764 Eigenvalues --- 0.19873 0.20208 0.21015 0.21519 0.21821 Eigenvalues --- 0.22146 0.22867 0.24274 0.25519 0.25606 Eigenvalues --- 0.25886 0.26210 0.26622 0.26971 0.27035 Eigenvalues --- 0.27112 0.27343 0.27434 0.27497 0.27779 Eigenvalues --- 0.28157 0.28614 0.29334 0.31929 0.33051 Eigenvalues --- 0.33805 0.34072 0.34176 0.34262 0.34300 Eigenvalues --- 0.34309 0.34320 0.34347 0.34380 0.34407 Eigenvalues --- 0.34424 0.34446 0.34495 0.34523 0.34566 Eigenvalues --- 0.34611 0.34674 0.34750 0.34895 0.35267 Eigenvalues --- 0.35387 0.35515 0.35774 0.36092 0.36347 Eigenvalues --- 0.36774 0.36928 0.37728 0.38103 0.38819 Eigenvalues --- 0.40333 0.40546 0.41119 0.41228 0.41897 Eigenvalues --- 0.42208 0.42464 0.42606 0.43458 0.43916 Eigenvalues --- 0.43933 0.43954 0.44020 0.44028 0.44116 Eigenvalues --- 0.44210 0.44234 0.44506 0.51132 0.51347 Eigenvalues --- 0.51457 0.51466 0.51541 0.51752 0.51815 Eigenvalues --- 0.543891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.248 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.09122 0.68097 -0.74160 0.04453 -0.07478 DIIS coeff's: -0.00034 Cosine: 0.731 > 0.500 Length: 1.162 GDIIS step was calculated using 6 of the last 30 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.21127290 RMS(Int)= 0.01816464 Iteration 2 RMS(Cart)= 0.06784170 RMS(Int)= 0.00147277 Iteration 3 RMS(Cart)= 0.00202355 RMS(Int)= 0.00014467 Iteration 4 RMS(Cart)= 0.00000892 RMS(Int)= 0.00014457 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014457 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88490 0.00184 -0.00398 -0.00001 -0.00404 2.88085 R2 2.71300 -0.00090 0.00100 0.00064 0.00164 2.71464 R3 2.91421 -0.00050 0.00128 -0.00096 0.00042 2.91463 R4 2.07554 0.00044 -0.00054 0.00022 -0.00032 2.07523 R5 2.90334 0.00158 0.00126 0.00239 0.00356 2.90690 R6 2.68839 -0.00007 -0.00143 -0.00385 -0.00528 2.68311 R7 2.08442 -0.00091 0.00170 0.00126 0.00296 2.08738 R8 2.62611 -0.00088 0.00183 0.00013 0.00196 2.62806 R9 2.89473 0.00015 -0.00277 -0.00071 -0.00339 2.89135 R10 2.77034 -0.00071 0.00163 -0.00040 0.00123 2.77157 R11 2.07716 0.00008 0.00002 0.00013 0.00015 2.07731 R12 2.71202 -0.00052 0.00287 0.00077 0.00364 2.71566 R13 2.90343 0.00005 -0.00153 0.00040 -0.00123 2.90220 R14 2.07658 0.00052 -0.00179 -0.00213 -0.00392 2.07265 R15 1.83929 0.00036 0.00046 0.00117 0.00162 1.84091 R16 2.72476 -0.00001 0.00077 0.00091 0.00151 2.72627 R17 2.93890 -0.00084 0.00003 -0.00441 -0.00444 2.93446 R18 2.06917 0.00006 -0.00064 0.00024 -0.00041 2.06876 R19 2.91673 -0.00013 -0.00079 0.00143 0.00070 2.91744 R20 2.08504 -0.00003 -0.00010 0.00036 0.00027 2.08531 R21 2.07152 0.00006 -0.00018 0.00013 -0.00004 2.07148 R22 1.92832 0.00017 -0.00023 0.00021 -0.00002 1.92830 R23 1.93123 -0.00002 0.00003 0.00006 0.00009 1.93132 R24 2.67374 -0.00213 -0.00121 -0.00948 -0.01069 2.66305 R25 2.77593 0.00024 -0.00126 0.00111 -0.00015 2.77579 R26 2.06752 0.00091 -0.00025 0.00212 0.00187 2.06938 R27 2.68584 -0.00035 0.00088 -0.00070 0.00005 2.68589 R28 2.90519 0.00027 -0.00250 -0.00014 -0.00256 2.90262 R29 2.65235 0.00050 0.00018 0.00113 0.00130 2.65365 R30 2.09463 0.00017 -0.00017 -0.00093 -0.00110 2.09353 R31 2.67193 0.00058 -0.00030 0.00095 0.00065 2.67258 R32 2.90339 -0.00036 0.00200 -0.00074 0.00130 2.90469 R33 2.06259 0.00063 -0.00146 -0.00020 -0.00166 2.06093 R34 1.92591 0.00008 -0.00050 -0.00072 -0.00122 1.92468 R35 1.93058 -0.00017 0.00004 -0.00040 -0.00036 1.93022 R36 2.94984 -0.00081 0.00145 -0.00130 0.00022 2.95005 R37 2.89382 0.00016 -0.00033 -0.00142 -0.00175 2.89207 R38 2.07006 0.00021 -0.00031 0.00052 0.00021 2.07027 R39 2.89323 -0.00074 -0.00007 -0.00168 -0.00156 2.89167 R40 2.76951 0.00010 0.00035 0.00181 0.00216 2.77168 R41 2.06794 0.00058 -0.00098 0.00080 -0.00018 2.06776 R42 1.84956 0.00037 -0.00059 0.00003 -0.00056 1.84901 R43 2.72493 -0.00218 0.00354 -0.00198 0.00149 2.72642 R44 2.87293 0.00096 -0.00144 0.00007 -0.00129 2.87164 R45 2.67427 -0.00105 0.00105 -0.00063 0.00042 2.67469 R46 2.08352 -0.00008 -0.00013 -0.00015 -0.00027 2.08325 R47 2.69503 0.00022 -0.00044 0.00093 0.00049 2.69552 R48 2.09097 -0.00040 0.00060 -0.00025 0.00035 2.09132 R49 2.67591 -0.00004 -0.00013 -0.00004 -0.00017 2.67573 R50 2.08220 0.00023 -0.00019 0.00071 0.00052 2.08271 R51 2.08787 0.00015 -0.00015 0.00068 0.00053 2.08840 R52 1.92293 0.00012 0.00015 0.00035 0.00050 1.92343 R53 1.92961 0.00001 0.00009 0.00048 0.00058 1.93019 R54 2.91483 -0.00025 -0.00190 -0.00229 -0.00423 2.91060 R55 2.88267 -0.00008 0.00026 -0.00233 -0.00207 2.88059 R56 2.07529 -0.00027 0.00074 -0.00120 -0.00047 2.07482 R57 2.88659 0.00020 0.00080 0.00070 0.00150 2.88809 R58 2.69207 0.00103 -0.00421 -0.00186 -0.00606 2.68600 R59 2.07547 0.00034 0.00017 0.00102 0.00118 2.07665 R60 1.83570 0.00022 -0.00097 -0.00144 -0.00241 1.83329 R61 1.83212 0.00022 -0.00026 0.00007 -0.00019 1.83193 R62 1.83074 0.00009 -0.00010 -0.00032 -0.00042 1.83032 R63 2.70569 0.00110 -0.00130 0.00547 0.00417 2.70986 R64 2.07968 0.00025 -0.00018 0.00027 0.00010 2.07977 R65 2.76594 0.00006 0.00054 0.00123 0.00177 2.76772 R66 2.09218 -0.00021 -0.00001 -0.00063 -0.00064 2.09153 R67 2.07307 -0.00038 0.00045 0.00017 0.00062 2.07369 R68 1.83620 0.00002 0.00090 0.00219 0.00310 1.83930 R69 1.82927 0.00032 -0.00034 -0.00024 -0.00058 1.82869 R70 1.92347 0.00011 -0.00022 0.00019 -0.00003 1.92344 R71 1.92609 -0.00008 0.00009 -0.00000 0.00009 1.92617 A1 1.91187 0.00098 -0.00077 0.00472 0.00406 1.91593 A2 1.95467 -0.00010 0.00185 -0.00417 -0.00267 1.95200 A3 1.91056 -0.00007 0.00255 0.00025 0.00285 1.91340 A4 1.85915 -0.00075 -0.00402 -0.00457 -0.00850 1.85065 A5 1.91516 -0.00024 -0.00053 0.00221 0.00160 1.91675 A6 1.91172 0.00016 0.00080 0.00157 0.00246 1.91418 A7 1.94670 -0.00058 0.00707 0.00463 0.01128 1.95798 A8 1.89491 0.00020 -0.00868 -0.00878 -0.01720 1.87771 A9 1.84590 0.00011 -0.00436 -0.00798 -0.01231 1.83359 A10 1.92506 0.00035 -0.00219 0.00150 -0.00049 1.92457 A11 1.92337 0.00021 0.00188 0.00090 0.00294 1.92631 A12 1.92636 -0.00031 0.00621 0.00944 0.01536 1.94173 A13 2.02954 -0.00107 0.00227 -0.00064 0.00164 2.03118 A14 1.92923 0.00019 0.00033 0.00194 0.00218 1.93141 A15 1.98307 -0.00019 -0.00056 -0.00188 -0.00239 1.98068 A16 1.86061 -0.00002 -0.00031 -0.00322 -0.00354 1.85707 A17 1.92876 -0.00012 -0.00046 0.00089 0.00050 1.92926 A18 1.89652 0.00004 0.00171 0.00095 0.00265 1.89917 A19 1.86132 0.00011 -0.00061 0.00126 0.00062 1.86194 A20 1.93995 0.00181 -0.00495 -0.00352 -0.00827 1.93167 A21 1.97552 0.00010 0.00484 0.01033 0.01455 1.99006 A22 1.86365 -0.00044 -0.00116 -0.00349 -0.00477 1.85887 A23 2.00046 -0.00187 -0.00535 -0.01261 -0.01761 1.98286 A24 1.78287 0.00025 0.00253 0.00191 0.00444 1.78731 A25 1.88491 0.00017 0.00466 0.00753 0.01218 1.89709 A26 1.88445 0.00082 -0.00015 0.01146 0.01131 1.89576 A27 1.84849 -0.00020 -0.00003 0.00289 0.00308 1.85157 A28 1.90771 0.00032 -0.00365 -0.00275 -0.00604 1.90168 A29 1.92210 0.00015 -0.00169 0.00068 -0.00112 1.92099 A30 1.93381 -0.00018 0.00141 0.00075 0.00121 1.93502 A31 1.90227 0.00026 -0.00033 -0.00323 -0.00323 1.89904 A32 1.94698 -0.00034 0.00410 0.00170 0.00592 1.95290 A33 1.98764 0.00060 -0.00019 0.00706 0.00666 1.99430 A34 1.90050 -0.00021 -0.00089 -0.00042 -0.00126 1.89923 A35 1.90153 -0.00010 0.00137 -0.00028 0.00115 1.90268 A36 1.89431 -0.00040 -0.00041 -0.00643 -0.00681 1.88750 A37 1.91902 -0.00002 -0.00024 0.00085 0.00067 1.91969 A38 1.85621 0.00009 0.00040 -0.00136 -0.00099 1.85522 A39 1.87783 -0.00061 0.00095 -0.00240 -0.00145 1.87638 A40 1.89383 0.00022 -0.00102 -0.00049 -0.00151 1.89232 A41 1.82565 0.00021 0.00024 0.00093 0.00117 1.82681 A42 2.14969 -0.00137 -0.00108 -0.01355 -0.01463 2.13506 A43 1.89168 0.00006 -0.00064 0.00642 0.00541 1.89708 A44 1.91372 0.00053 -0.00128 0.00170 0.00060 1.91433 A45 1.89096 -0.00020 0.00032 -0.00067 -0.00028 1.89067 A46 1.98682 -0.00055 -0.00074 -0.00336 -0.00398 1.98284 A47 1.92122 0.00008 0.00254 -0.00270 -0.00009 1.92113 A48 1.85741 0.00010 -0.00012 -0.00149 -0.00170 1.85570 A49 2.06978 -0.00012 0.00796 0.00944 0.01613 2.08591 A50 1.90642 0.00005 -0.00356 -0.00178 -0.00595 1.90048 A51 1.94977 -0.00000 0.00210 0.00242 0.00478 1.95455 A52 1.87145 -0.00035 0.00333 -0.00367 -0.00024 1.87121 A53 1.94362 -0.00013 0.00204 0.00228 0.00463 1.94825 A54 1.88226 0.00014 -0.00117 0.00384 0.00274 1.88500 A55 1.90771 0.00029 -0.00283 -0.00325 -0.00619 1.90151 A56 1.88037 -0.00004 0.00350 0.01209 0.01578 1.89614 A57 1.96872 -0.00083 -0.00484 -0.01622 -0.02121 1.94752 A58 1.95459 0.00055 0.00058 0.00443 0.00456 1.95915 A59 1.89602 0.00018 0.00471 0.00198 0.00663 1.90265 A60 1.84348 -0.00032 0.00191 0.00304 0.00496 1.84843 A61 1.91516 0.00047 -0.00478 -0.00369 -0.00855 1.90661 A62 1.89880 0.00038 -0.00066 0.00310 0.00244 1.90123 A63 1.90797 -0.00029 0.00002 0.00058 0.00060 1.90857 A64 1.84549 0.00006 0.00019 0.00164 0.00183 1.84732 A65 1.95975 0.00004 0.00230 0.00542 0.00720 1.96695 A66 1.97629 -0.00088 0.00298 -0.00473 -0.00154 1.97475 A67 1.80603 0.00039 -0.00277 0.00148 -0.00117 1.80486 A68 1.94915 0.00088 -0.00213 0.00318 0.00113 1.95028 A69 1.88360 -0.00026 -0.00156 -0.00177 -0.00314 1.88046 A70 1.87917 -0.00022 0.00089 -0.00415 -0.00339 1.87578 A71 1.90241 -0.00019 -0.00276 -0.00439 -0.00747 1.89494 A72 1.90182 0.00035 -0.00102 0.00233 0.00151 1.90333 A73 1.88693 -0.00004 0.00054 0.00443 0.00498 1.89191 A74 2.01717 -0.00034 0.00373 -0.00156 0.00231 2.01948 A75 1.88276 0.00026 0.00010 0.00174 0.00188 1.88463 A76 1.86871 -0.00002 -0.00065 -0.00202 -0.00274 1.86597 A77 1.81514 -0.00004 0.00280 -0.00167 0.00113 1.81627 A78 1.99097 0.00027 -0.00325 -0.00196 -0.00540 1.98558 A79 1.89588 -0.00040 -0.00116 -0.00722 -0.00846 1.88742 A80 1.93220 -0.00012 -0.00367 -0.00999 -0.01354 1.91866 A81 1.85574 0.00031 0.00068 0.00732 0.00802 1.86376 A82 1.96389 0.00045 0.00103 0.00929 0.01017 1.97406 A83 1.89320 0.00000 0.00137 -0.00134 0.00007 1.89327 A84 1.91931 -0.00025 0.00183 0.00189 0.00370 1.92302 A85 1.92158 0.00004 -0.00046 0.00190 0.00099 1.92256 A86 1.97608 -0.00028 0.00044 -0.00141 -0.00076 1.97532 A87 1.90746 0.00004 0.00132 -0.00063 0.00074 1.90820 A88 1.86342 0.00035 -0.00049 0.00198 0.00165 1.86507 A89 1.88192 -0.00015 -0.00145 -0.00075 -0.00208 1.87985 A90 1.91082 0.00002 0.00050 -0.00104 -0.00062 1.91020 A91 1.89217 0.00006 0.00032 -0.00140 -0.00108 1.89109 A92 1.92291 -0.00010 -0.00101 -0.00085 -0.00186 1.92106 A93 1.88156 0.00051 -0.00123 0.00232 0.00108 1.88264 A94 1.94980 -0.00017 0.00174 -0.00138 0.00037 1.95017 A95 1.95000 -0.00030 0.00052 -0.00139 -0.00088 1.94913 A96 1.86637 0.00002 -0.00046 0.00284 0.00238 1.86875 A97 1.91406 -0.00039 0.00132 -0.00416 -0.00285 1.91122 A98 1.92258 0.00005 -0.00113 0.00067 -0.00046 1.92212 A99 1.85565 0.00020 -0.00068 -0.00201 -0.00270 1.85296 A100 1.90977 0.00037 -0.00426 -0.00689 -0.01133 1.89844 A101 1.86661 -0.00053 -0.00051 -0.00409 -0.00450 1.86211 A102 1.91085 0.00015 -0.00078 -0.00010 -0.00077 1.91007 A103 1.97949 0.00030 0.00213 0.00589 0.00808 1.98756 A104 1.88741 -0.00035 0.00440 0.00421 0.00856 1.89597 A105 1.90914 0.00007 -0.00111 0.00075 -0.00054 1.90860 A106 1.91490 -0.00027 -0.00007 -0.00083 -0.00094 1.91396 A107 1.87378 0.00079 0.00212 0.01409 0.01623 1.89001 A108 1.89148 -0.00007 -0.00120 -0.00721 -0.00845 1.88303 A109 1.94873 -0.00034 -0.00110 -0.00052 -0.00162 1.94711 A110 1.90815 0.00009 -0.00020 -0.00524 -0.00553 1.90262 A111 1.92573 -0.00020 0.00047 -0.00023 0.00027 1.92600 A112 1.84997 0.00003 0.00341 0.00935 0.01276 1.86272 A113 1.89168 -0.00000 -0.00059 0.00139 0.00079 1.89247 A114 1.88546 0.00003 0.00034 0.00090 0.00124 1.88670 A115 1.92285 -0.00002 0.00066 0.00076 0.00117 1.92402 A116 1.96599 -0.00051 0.00185 0.00405 0.00601 1.97199 A117 1.90373 0.00047 -0.00320 0.00143 -0.00174 1.90199 A118 1.84904 0.00053 -0.00441 0.00032 -0.00400 1.84504 A119 1.89399 -0.00030 0.00578 -0.00356 0.00227 1.89626 A120 1.92662 -0.00017 -0.00043 -0.00334 -0.00378 1.92284 A121 1.93930 -0.00034 -0.00192 -0.00598 -0.00790 1.93140 A122 1.88378 0.00021 0.00021 0.00082 0.00104 1.88482 A123 1.88645 0.00011 0.00038 0.00113 0.00150 1.88795 A124 1.98762 0.00001 0.00099 0.00193 0.00292 1.99054 A125 1.88953 0.00012 -0.00036 0.00064 0.00027 1.88980 A126 1.87372 -0.00009 0.00077 0.00171 0.00247 1.87620 A127 1.84359 0.00051 -0.00490 -0.00437 -0.00926 1.83433 A128 1.89277 -0.00021 0.00093 0.00151 0.00244 1.89521 A129 1.91746 0.00027 -0.00072 0.00282 0.00210 1.91956 A130 1.91488 0.00011 0.00028 0.00158 0.00187 1.91675 A131 1.85570 -0.00005 -0.00035 -0.00032 -0.00067 1.85504 D1 -2.99021 0.00019 0.02066 0.00446 0.02518 -2.96503 D2 1.16827 -0.00001 0.02456 0.00553 0.03024 1.19850 D3 -0.89911 0.00019 0.02424 0.00319 0.02727 -0.87184 D4 -0.93147 -0.00017 0.01631 -0.00073 0.01559 -0.91587 D5 -3.05618 -0.00037 0.02021 0.00034 0.02065 -3.03553 D6 1.15963 -0.00017 0.01988 -0.00200 0.01769 1.17731 D7 1.19232 -0.00008 0.02024 -0.00133 0.01890 1.21122 D8 -0.93239 -0.00028 0.02414 -0.00026 0.02396 -0.90843 D9 -2.99977 -0.00008 0.02381 -0.00260 0.02099 -2.97877 D10 -1.69224 -0.00008 0.01097 0.01185 0.02269 -1.66956 D11 2.47352 -0.00006 0.01161 0.01691 0.02868 2.50220 D12 0.40561 0.00029 0.01330 0.01646 0.02974 0.43535 D13 0.92548 0.00009 -0.00434 0.00834 0.00390 0.92938 D14 3.10546 -0.00006 -0.00511 0.00963 0.00447 3.10993 D15 -1.13267 -0.00005 -0.00637 0.00804 0.00163 -1.13104 D16 3.01538 0.00075 -0.00678 0.00882 0.00198 3.01736 D17 -1.08783 0.00060 -0.00755 0.01011 0.00255 -1.08528 D18 0.95722 0.00061 -0.00881 0.00852 -0.00029 0.95693 D19 -1.19764 0.00014 -0.00930 0.00970 0.00037 -1.19727 D20 0.98234 -0.00002 -0.01007 0.01099 0.00094 0.98328 D21 3.02739 -0.00000 -0.01134 0.00940 -0.00190 3.02549 D22 -3.03831 -0.00091 -0.02482 -0.03011 -0.05508 -3.09338 D23 0.96433 -0.00001 -0.01716 -0.01839 -0.03576 0.92857 D24 -1.10739 0.00001 -0.02484 -0.03136 -0.05621 -1.16361 D25 -0.93114 -0.00080 -0.03249 -0.03711 -0.06969 -1.00083 D26 3.07150 0.00010 -0.02484 -0.02539 -0.05037 3.02113 D27 0.99978 0.00011 -0.03252 -0.03836 -0.07083 0.92895 D28 1.20014 -0.00082 -0.02492 -0.02365 -0.04864 1.15150 D29 -1.08040 0.00008 -0.01726 -0.01193 -0.02932 -1.10973 D30 3.13106 0.00010 -0.02494 -0.02489 -0.04978 3.08128 D31 2.87409 0.00043 0.11528 0.26894 0.38428 -3.02481 D32 0.73620 0.00080 0.11365 0.26797 0.38178 1.11799 D33 -1.39331 0.00051 0.10865 0.25953 0.36796 -1.02534 D34 -1.38275 0.00037 -0.00445 0.02870 0.02384 -1.35892 D35 2.81630 0.00053 -0.00415 0.02763 0.02385 2.84016 D36 0.67155 0.00065 -0.00574 0.02687 0.02118 0.69273 D37 -0.96224 0.00017 -0.00705 0.00320 -0.00376 -0.96600 D38 1.15422 -0.00010 -0.00836 -0.00063 -0.00896 1.14525 D39 -3.11132 -0.00016 -0.00763 -0.00263 -0.01021 -3.12153 D40 3.11041 0.00036 -0.00623 0.00354 -0.00264 3.10777 D41 -1.05632 0.00010 -0.00754 -0.00029 -0.00785 -1.06416 D42 0.96133 0.00004 -0.00680 -0.00228 -0.00909 0.95224 D43 1.07379 0.00027 -0.00624 0.00097 -0.00524 1.06855 D44 -3.09294 0.00001 -0.00755 -0.00286 -0.01045 -3.10339 D45 -1.07529 -0.00005 -0.00682 -0.00486 -0.01169 -1.08698 D46 0.83951 0.00006 -0.01751 -0.02098 -0.03848 0.80103 D47 -1.12654 0.00001 -0.01776 -0.02063 -0.03838 -1.16492 D48 3.01974 0.00007 -0.01786 -0.01913 -0.03700 2.98274 D49 1.05369 0.00003 -0.01812 -0.01878 -0.03691 1.01679 D50 -1.20513 0.00012 -0.01641 -0.01679 -0.03320 -1.23833 D51 3.11201 0.00008 -0.01667 -0.01644 -0.03311 3.07890 D52 -0.79047 -0.00103 0.00620 -0.04624 -0.04009 -0.83055 D53 1.47704 -0.00088 0.00354 -0.04608 -0.04252 1.43451 D54 -2.77270 -0.00139 0.00822 -0.04181 -0.03356 -2.80627 D55 -0.95213 0.00029 0.00903 0.03386 0.04288 -0.90926 D56 -3.13048 0.00060 0.01122 0.03266 0.04384 -3.08664 D57 1.13228 0.00030 0.01189 0.03389 0.04570 1.17798 D58 3.08119 -0.00068 0.01652 0.04087 0.05741 3.13859 D59 0.90284 -0.00038 0.01871 0.03967 0.05837 0.96121 D60 -1.11759 -0.00067 0.01937 0.04090 0.06023 -1.05736 D61 1.10725 -0.00007 0.01330 0.04064 0.05403 1.16128 D62 -1.07110 0.00023 0.01549 0.03944 0.05499 -1.01611 D63 -3.09152 -0.00006 0.01616 0.04067 0.05685 -3.03468 D64 -2.72203 -0.00024 0.02219 0.04782 0.07021 -2.65182 D65 -0.65515 -0.00007 0.01855 0.04663 0.06545 -0.58969 D66 1.49364 -0.00043 0.02436 0.04708 0.07150 1.56514 D67 1.60992 -0.00018 -0.01578 -0.03869 -0.05437 1.55556 D68 -0.54821 -0.00004 -0.01731 -0.04199 -0.05930 -0.60751 D69 -2.63799 -0.00017 -0.01718 -0.03709 -0.05436 -2.69234 D70 -0.42067 -0.00002 -0.01438 -0.04101 -0.05521 -0.47588 D71 -2.57880 0.00011 -0.01590 -0.04431 -0.06014 -2.63894 D72 1.61461 -0.00001 -0.01578 -0.03940 -0.05520 1.55941 D73 -2.54340 0.00000 -0.01767 -0.03859 -0.05602 -2.59942 D74 1.58165 0.00013 -0.01919 -0.04189 -0.06096 1.52069 D75 -0.50813 0.00001 -0.01906 -0.03698 -0.05601 -0.56414 D76 0.96277 -0.00051 0.00432 -0.02637 -0.02215 0.94062 D77 3.09714 -0.00016 0.00170 -0.02174 -0.02010 3.07704 D78 -1.10253 -0.00034 0.00286 -0.02783 -0.02499 -1.12751 D79 -1.15713 -0.00035 0.00590 -0.02587 -0.02000 -1.17712 D80 0.97725 -0.00000 0.00328 -0.02123 -0.01794 0.95931 D81 3.06077 -0.00019 0.00443 -0.02732 -0.02283 3.03794 D82 3.10229 -0.00022 0.00578 -0.02106 -0.01533 3.08696 D83 -1.04652 0.00013 0.00316 -0.01643 -0.01328 -1.05980 D84 1.03700 -0.00006 0.00432 -0.02252 -0.01817 1.01883 D85 2.29377 -0.00124 -0.06245 -0.18520 -0.24744 2.04633 D86 -1.89692 -0.00155 -0.05715 -0.18454 -0.24182 -2.13874 D87 0.27393 -0.00113 -0.06710 -0.19859 -0.26577 0.00816 D88 -3.00991 0.00007 0.04544 0.07505 0.12036 -2.88955 D89 1.26582 -0.00006 0.04555 0.07109 0.11651 1.38234 D90 1.15109 -0.00002 0.04773 0.06781 0.11567 1.26676 D91 -0.85636 -0.00014 0.04784 0.06385 0.11183 -0.74454 D92 -0.96829 0.00016 0.04508 0.07432 0.11939 -0.84890 D93 -2.97575 0.00003 0.04520 0.07036 0.11555 -2.86020 D94 0.99794 0.00027 -0.02191 -0.02486 -0.04702 0.95092 D95 -1.22939 -0.00024 -0.02338 -0.02988 -0.05348 -1.28287 D96 3.02458 0.00021 -0.02423 -0.02356 -0.04802 2.97655 D97 1.15169 0.00021 0.01264 0.01753 0.02994 1.18163 D98 -2.91580 -0.00012 0.01472 0.01415 0.02876 -2.88704 D99 -0.89055 0.00002 0.01371 0.01540 0.02903 -0.86151 D100 -2.96974 0.00015 0.01420 0.02091 0.03498 -2.93476 D101 -0.75404 -0.00017 0.01628 0.01752 0.03380 -0.72024 D102 1.27121 -0.00004 0.01527 0.01878 0.03407 1.30529 D103 -0.87671 0.00052 0.01120 0.02073 0.03189 -0.84483 D104 1.33899 0.00019 0.01328 0.01734 0.03070 1.36969 D105 -2.91894 0.00033 0.01227 0.01859 0.03098 -2.88797 D106 2.55793 0.00023 -0.00702 -0.03165 -0.03885 2.51908 D107 0.42094 0.00026 -0.00539 -0.03272 -0.03795 0.38299 D108 -1.65697 -0.00002 -0.00340 -0.03681 -0.04020 -1.69717 D109 1.02911 -0.00086 -0.00153 -0.01987 -0.02129 1.00782 D110 -1.10881 0.00006 -0.00048 -0.00870 -0.00910 -1.11791 D111 3.12080 -0.00041 0.00183 -0.00698 -0.00505 3.11575 D112 -1.02567 0.00023 -0.00930 -0.00306 -0.01224 -1.03790 D113 1.13896 0.00044 -0.01129 -0.00292 -0.01401 1.12494 D114 -3.06002 0.00026 -0.01068 -0.00175 -0.01227 -3.07229 D115 1.05779 -0.00022 -0.00470 0.00329 -0.00140 1.05639 D116 -3.06078 -0.00001 -0.00670 0.00343 -0.00318 -3.06395 D117 -0.97657 -0.00019 -0.00608 0.00460 -0.00143 -0.97800 D118 3.06521 -0.00024 -0.00234 0.00601 0.00351 3.06872 D119 -1.05336 -0.00003 -0.00433 0.00615 0.00174 -1.05162 D120 1.03085 -0.00021 -0.00372 0.00732 0.00348 1.03433 D121 -0.18384 -0.00002 0.01794 -0.00085 0.01703 -0.16680 D122 1.90047 0.00026 0.01729 0.00207 0.01932 1.91979 D123 -2.24782 0.00012 0.01919 -0.00069 0.01853 -2.22929 D124 2.05784 -0.00045 0.02210 -0.00013 0.02192 2.07976 D125 -2.14104 -0.00016 0.02144 0.00279 0.02421 -2.11683 D126 -0.00614 -0.00031 0.02335 0.00003 0.02342 0.01728 D127 -2.16318 -0.00036 0.02095 -0.00446 0.01648 -2.14670 D128 -0.07888 -0.00008 0.02030 -0.00154 0.01877 -0.06011 D129 2.05602 -0.00022 0.02220 -0.00430 0.01798 2.07400 D130 -1.02588 0.00018 -0.01623 -0.01512 -0.03155 -1.05744 D131 1.11271 -0.00005 -0.01450 -0.01826 -0.03296 1.07975 D132 -3.13968 0.00021 -0.01630 -0.01400 -0.03051 3.11299 D133 3.02445 0.00010 -0.02003 -0.02132 -0.04114 2.98331 D134 -1.12015 -0.00013 -0.01829 -0.02446 -0.04254 -1.16269 D135 0.91065 0.00013 -0.02010 -0.02020 -0.04009 0.87055 D136 0.95963 0.00005 -0.01745 -0.01840 -0.03585 0.92378 D137 3.09823 -0.00018 -0.01571 -0.02154 -0.03726 3.06097 D138 -1.15417 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-1.01756 -0.00009 0.00318 0.00483 0.00794 -1.00962 D157 -1.00270 -0.00005 0.00486 -0.00236 0.00258 -1.00012 D158 -3.12352 0.00003 0.00494 -0.00987 -0.00494 -3.12846 D159 1.07964 -0.00013 0.00385 -0.01351 -0.00962 1.07003 D160 3.13486 0.00009 0.00968 0.00928 0.01906 -3.12926 D161 1.01403 0.00017 0.00976 0.00177 0.01154 1.02558 D162 -1.06599 0.00001 0.00867 -0.00187 0.00687 -1.05912 D163 1.00745 0.00011 0.00578 0.00176 0.00760 1.01505 D164 -1.11337 0.00019 0.00586 -0.00575 0.00008 -1.11330 D165 3.08979 0.00003 0.00477 -0.00938 -0.00460 3.08519 D166 -2.73895 0.00030 0.00905 0.03422 0.04332 -2.69564 D167 -0.61382 0.00001 0.00561 0.02421 0.02973 -0.58409 D168 1.49872 0.00014 0.00928 0.03009 0.03942 1.53813 D169 1.12613 -0.00009 -0.00200 -0.00651 -0.00835 1.11778 D170 -3.03967 0.00002 -0.00264 -0.00364 -0.00645 -3.04612 D171 -1.00689 0.00005 -0.00436 -0.00397 -0.00832 -1.01521 D172 3.04135 -0.00033 0.00133 -0.01360 -0.01227 3.02908 D173 0.91919 -0.00014 0.00127 -0.01073 -0.00946 0.90973 D174 -1.17084 0.00016 0.00031 -0.01246 -0.01215 -1.18299 D175 -0.93822 -0.00014 -0.01001 -0.00759 -0.01756 -0.95578 D176 -2.99864 -0.00047 -0.00612 -0.01109 -0.01716 -3.01579 D177 1.13899 -0.00024 -0.00456 -0.01061 -0.01515 1.12383 D178 -3.02058 0.00007 -0.00779 -0.00143 -0.00918 -3.02976 D179 1.20219 -0.00026 -0.00390 -0.00493 -0.00878 1.19341 D180 -0.94337 -0.00002 -0.00234 -0.00445 -0.00677 -0.95014 D181 1.14200 0.00004 -0.01072 -0.00919 -0.02002 1.12199 D182 -0.91841 -0.00029 -0.00684 -0.01269 -0.01961 -0.93803 D183 -3.06397 -0.00006 -0.00528 -0.01221 -0.01761 -3.08158 D184 1.23722 -0.00008 -0.01486 0.01521 0.00044 1.23766 D185 -2.85506 -0.00014 -0.01475 0.01421 -0.00045 -2.85551 D186 -0.83364 -0.00009 -0.01354 0.01722 0.00378 -0.82986 D187 -2.93905 0.00021 -0.01922 0.00740 -0.01189 -2.95095 D188 -0.74816 0.00014 -0.01911 0.00640 -0.01277 -0.76093 D189 1.27327 0.00020 -0.01790 0.00941 -0.00855 1.26472 D190 -0.83066 0.00001 -0.01304 0.01725 0.00418 -0.82648 D191 1.36024 -0.00006 -0.01293 0.01625 0.00329 1.36353 D192 -2.90152 -0.00000 -0.01172 0.01926 0.00752 -2.89400 D193 0.95267 0.00002 0.00614 0.00921 0.01530 0.96796 D194 3.08381 -0.00028 0.00606 0.01472 0.02076 3.10457 D195 -1.13048 -0.00035 0.00618 0.00919 0.01534 -1.11513 D196 3.02787 0.00062 0.00805 0.02590 0.03392 3.06180 D197 -1.12417 0.00032 0.00797 0.03142 0.03938 -1.08478 D198 0.94473 0.00025 0.00809 0.02588 0.03397 0.97870 D199 -1.11941 0.00020 0.00777 0.02163 0.02940 -1.09001 D200 1.01173 -0.00010 0.00770 0.02715 0.03485 1.04659 D201 3.08063 -0.00017 0.00781 0.02161 0.02944 3.11007 D202 3.01593 0.00067 -0.09579 -0.07093 -0.16671 2.84922 D203 0.91644 0.00069 -0.09642 -0.07865 -0.17511 0.74133 D204 -1.20935 0.00094 -0.09575 -0.07146 -0.16717 -1.37652 D205 -1.47849 0.00019 -0.02149 -0.01456 -0.03615 -1.51465 D206 2.70135 0.00016 -0.02051 -0.01804 -0.03844 2.66291 D207 0.65421 0.00030 -0.02464 -0.01230 -0.03695 0.61726 D208 -2.98678 0.00012 0.02266 0.04713 0.06978 -2.91700 D209 1.26231 -0.00004 0.02333 0.04495 0.06827 1.33058 D210 1.16472 0.00010 0.02311 0.04920 0.07232 1.23704 D211 -0.86937 -0.00006 0.02378 0.04702 0.07081 -0.79856 D212 -0.91777 0.00012 0.02177 0.04539 0.06716 -0.85061 D213 -2.95186 -0.00004 0.02244 0.04322 0.06566 -2.88621 Item Value Threshold Converged? Maximum Force 0.002179 0.002500 YES RMS Force 0.000433 0.001667 YES Maximum Displacement 1.673570 0.010000 NO RMS Displacement 0.270716 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098176 1.178404 0.264058 2 6 0 -0.234984 0.486974 0.002041 3 8 0 2.113103 0.613344 -0.581072 4 6 0 1.043319 2.680443 -0.081957 5 6 0 -1.407798 1.207409 0.688874 6 8 0 -0.128350 -0.845644 0.480275 7 6 0 2.895084 -0.390956 -0.020746 8 6 0 -0.127698 3.356896 0.633682 9 7 0 2.296033 3.390512 0.196581 10 8 0 -2.636905 0.494313 0.474519 11 6 0 -1.500189 2.704854 0.360642 12 8 0 3.853663 0.274943 0.827210 13 6 0 3.609747 -1.168314 -1.159303 14 6 0 -3.028797 0.033609 -0.798311 15 7 0 -2.601124 3.310999 1.121000 16 6 0 5.118139 -0.329466 1.063682 17 6 0 4.952358 -0.485805 -1.460760 18 8 0 2.810457 -1.268746 -2.309508 19 8 0 -3.104344 -1.378236 -0.764524 20 6 0 -4.398498 0.598762 -1.207201 21 6 0 5.876749 -0.675330 -0.256139 22 6 0 5.042836 -1.532786 2.006302 23 7 0 5.465749 -0.983787 -2.741258 24 6 0 -4.013053 -1.888147 0.233368 25 6 0 -5.419876 0.159720 -0.171232 26 8 0 -4.318091 2.004960 -1.346711 27 8 0 7.020271 0.147781 -0.478601 28 8 0 4.535360 -1.091837 3.252460 29 6 0 -5.429198 -1.365370 -0.072452 30 6 0 -3.895040 -3.407492 0.197451 31 8 0 -6.691140 0.666036 -0.555716 32 8 0 -6.377251 -1.682152 0.955743 33 7 0 -2.606625 -3.838819 0.744290 34 1 0 1.378486 1.051844 1.318273 35 1 0 -0.359297 0.509828 -1.095297 36 1 0 0.879594 2.743216 -1.167149 37 1 0 -1.254299 1.093040 1.768842 38 1 0 -0.932507 -1.332848 0.225383 39 1 0 2.275293 -1.049293 0.596435 40 1 0 0.055796 3.328861 1.721455 41 1 0 -0.153707 4.416298 0.353333 42 1 0 3.059518 2.821624 -0.170434 43 1 0 2.443669 3.400468 1.207824 44 1 0 -1.762396 2.809926 -0.697368 45 1 0 3.821349 -2.186809 -0.778217 46 1 0 -2.295735 0.275375 -1.568742 47 1 0 -2.809569 4.226951 0.727397 48 1 0 -2.295577 3.482724 2.080408 49 1 0 5.683123 0.456041 1.577468 50 1 0 4.774449 0.586719 -1.584589 51 1 0 3.448453 -1.205708 -3.048666 52 1 0 -4.658831 0.135049 -2.172860 53 1 0 6.186250 -1.737600 -0.233193 54 1 0 4.411500 -2.320589 1.564195 55 1 0 6.061237 -1.950440 2.104997 56 1 0 6.253047 -0.410829 -3.037683 57 1 0 5.829917 -1.931485 -2.629319 58 1 0 -3.710617 -1.522993 1.223665 59 1 0 -5.118748 0.579455 0.798696 60 1 0 -5.211230 2.352092 -1.195177 61 1 0 7.661276 -0.020400 0.228923 62 1 0 4.392604 -1.869789 3.811501 63 1 0 -5.762714 -1.778424 -1.036509 64 1 0 -4.772439 -3.831059 0.722571 65 1 0 -3.949809 -3.730337 -0.849900 66 1 0 -7.335868 0.150799 -0.039774 67 1 0 -6.742669 -2.560485 0.778397 68 1 0 -2.446522 -4.819761 0.524940 69 1 0 -2.623107 -3.772332 1.761273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2219972 0.0587088 0.0533162 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3983.1788872031 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90434259 A.U. after 15 cycles Convg = 0.2466D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006557454 RMS 0.000780525 Step number 31 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -1.26214 0.00000 0.00220 0.00244 0.00271 Eigenvalues --- 0.00418 0.00476 0.00484 0.00536 0.00682 Eigenvalues --- 0.00712 0.00728 0.00758 0.00787 0.00871 Eigenvalues --- 0.00915 0.01102 0.01210 0.01277 0.01297 Eigenvalues --- 0.01326 0.01372 0.01414 0.01587 0.01674 Eigenvalues --- 0.01925 0.02298 0.02736 0.02892 0.02973 Eigenvalues --- 0.03137 0.03377 0.03713 0.03778 0.03967 Eigenvalues --- 0.04158 0.04280 0.04316 0.04334 0.04418 Eigenvalues --- 0.04456 0.04479 0.04525 0.04569 0.04674 Eigenvalues --- 0.04684 0.04727 0.04802 0.04874 0.04908 Eigenvalues --- 0.04953 0.05036 0.05098 0.05172 0.05194 Eigenvalues --- 0.05265 0.05285 0.05465 0.05587 0.05600 Eigenvalues --- 0.05625 0.05757 0.05831 0.05907 0.06022 Eigenvalues --- 0.06146 0.06345 0.06441 0.06599 0.06757 Eigenvalues --- 0.06849 0.07001 0.07081 0.07205 0.07272 Eigenvalues --- 0.07411 0.07615 0.07990 0.08408 0.08567 Eigenvalues --- 0.08828 0.09099 0.09242 0.09868 0.10191 Eigenvalues --- 0.10605 0.11090 0.11694 0.12002 0.12351 Eigenvalues --- 0.12665 0.12940 0.13625 0.13841 0.14799 Eigenvalues --- 0.15637 0.15761 0.15962 0.15982 0.15993 Eigenvalues --- 0.15999 0.16002 0.16012 0.16027 0.16030 Eigenvalues --- 0.16047 0.16091 0.16116 0.16173 0.16233 Eigenvalues --- 0.16314 0.16584 0.17050 0.17335 0.17797 Eigenvalues --- 0.17856 0.18548 0.18701 0.19091 0.19507 Eigenvalues --- 0.19797 0.20128 0.21015 0.21275 0.21552 Eigenvalues --- 0.22135 0.22504 0.23207 0.24468 0.25540 Eigenvalues --- 0.25724 0.26157 0.26330 0.26768 0.26974 Eigenvalues --- 0.27021 0.27119 0.27357 0.27495 0.27641 Eigenvalues --- 0.28060 0.28202 0.29156 0.31878 0.32075 Eigenvalues --- 0.33213 0.34031 0.34146 0.34195 0.34262 Eigenvalues --- 0.34299 0.34308 0.34337 0.34368 0.34401 Eigenvalues --- 0.34416 0.34431 0.34495 0.34518 0.34549 Eigenvalues --- 0.34578 0.34639 0.34741 0.34826 0.34976 Eigenvalues --- 0.35290 0.35401 0.35682 0.35813 0.36130 Eigenvalues --- 0.36623 0.36905 0.37561 0.38112 0.38479 Eigenvalues --- 0.38848 0.40336 0.40887 0.41223 0.41794 Eigenvalues --- 0.41999 0.42213 0.42565 0.43303 0.43730 Eigenvalues --- 0.43916 0.43934 0.43958 0.44021 0.44079 Eigenvalues --- 0.44142 0.44217 0.44226 0.49582 0.51201 Eigenvalues --- 0.51385 0.51458 0.51488 0.51632 0.51795 Eigenvalues --- 0.521081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.262143 Eigenvector: 1 R1 -0.16546 R2 0.01292 R3 -0.00865 R4 -0.00257 R5 -0.10817 R6 -0.11130 R7 0.11444 R8 -0.01072 R9 -0.01650 R10 -0.00898 R11 -0.01673 R12 0.10837 R13 -0.04401 R14 -0.03821 R15 -0.03893 R16 -0.00691 R17 0.04524 R18 0.03029 R19 0.02092 R20 0.00208 R21 -0.00203 R22 0.00056 R23 -0.00008 R24 0.15203 R25 0.00021 R26 -0.02248 R27 -0.02154 R28 -0.06331 R29 0.02701 R30 -0.02828 R31 -0.19471 R32 0.01080 R33 -0.05851 R34 0.00211 R35 0.01187 R36 -0.02633 R37 -0.03768 R38 -0.00501 R39 0.02055 R40 0.04102 R41 -0.00752 R42 -0.02304 R43 0.03443 R44 -0.09715 R45 0.10837 R46 -0.01094 R47 0.01881 R48 0.01116 R49 -0.00663 R50 0.01524 R51 0.00842 R52 0.00560 R53 0.00586 R54 -0.01497 R55 -0.01251 R56 0.00937 R57 -0.08164 R58 -0.09599 R59 -0.00120 R60 -0.04204 R61 -0.00866 R62 -0.01014 R63 0.05510 R64 -0.00375 R65 -0.01051 R66 0.02621 R67 0.03293 R68 0.06593 R69 -0.02193 R70 0.01230 R71 0.01721 A1 0.09903 A2 -0.06873 A3 -0.01662 A4 -0.06431 A5 -0.00362 A6 0.05431 A7 0.10313 A8 -0.17567 A9 -0.06022 A10 0.02198 A11 -0.01746 A12 0.12482 A13 -0.02566 A14 0.01091 A15 -0.05117 A16 -0.00568 A17 0.03983 A18 0.00087 A19 0.00468 A20 0.07182 A21 -0.01693 A22 -0.04455 A23 -0.07114 A24 -0.00463 A25 0.06858 A26 0.00127 A27 0.01748 A28 -0.02315 A29 -0.00691 A30 0.01064 A31 -0.04488 A32 0.04526 A33 0.01150 A34 0.00667 A35 -0.01017 A36 -0.01413 A37 0.00645 A38 -0.00111 A39 -0.02485 A40 -0.00243 A41 0.00320 A42 0.43956 A43 -0.04791 A44 0.03157 A45 0.00469 A46 0.02090 A47 0.02513 A48 -0.03353 A49 0.02072 A50 -0.04671 A51 0.07154 A52 0.00614 A53 -0.01057 A54 0.02806 A55 -0.04875 A56 -0.03905 A57 -0.05732 A58 0.07840 A59 0.06455 A60 0.06402 A61 -0.10247 A62 -0.03195 A63 0.01100 A64 -0.00658 A65 -0.02741 A66 0.01912 A67 0.00547 A68 0.01188 A69 0.00314 A70 -0.01307 A71 0.02308 A72 -0.03870 A73 0.02175 A74 0.02008 A75 -0.01088 A76 -0.01460 A77 0.00404 A78 -0.01486 A79 -0.06150 A80 0.01457 A81 0.01327 A82 0.01161 A83 0.02738 A84 -0.00591 A85 0.00721 A86 -0.00937 A87 0.00915 A88 -0.00231 A89 -0.00367 A90 -0.00113 A91 -0.00829 A92 0.00179 A93 -0.01154 A94 -0.00036 A95 0.00783 A96 0.01033 A97 -0.02138 A98 0.03040 A99 -0.01393 A100 -0.03084 A101 0.07448 A102 -0.02705 A103 -0.07119 A104 0.03990 A105 0.01427 A106 0.05021 A107 -0.00220 A108 -0.03674 A109 -0.01152 A110 -0.02793 A111 0.02799 A112 0.06558 A113 0.00788 A114 0.01079 A115 0.00110 A116 0.01361 A117 0.02865 A118 -0.03681 A119 -0.00865 A120 -0.00062 A121 0.06611 A122 -0.06076 A123 -0.00925 A124 0.00652 A125 -0.01543 A126 0.01081 A127 -0.11991 A128 0.04209 A129 -0.02235 A130 -0.01989 A131 -0.00885 D1 0.03457 D2 0.06117 D3 0.03201 D4 -0.02408 D5 0.00252 D6 -0.02664 D7 -0.01273 D8 0.01387 D9 -0.01529 D10 0.01006 D11 0.07582 D12 0.04977 D13 -0.02956 D14 -0.00696 D15 -0.03310 D16 0.01206 D17 0.03466 D18 0.00852 D19 -0.00012 D20 0.02248 D21 -0.00366 D22 0.01376 D23 0.06332 D24 0.01837 D25 -0.12549 D26 -0.07594 D27 -0.12089 D28 0.03593 D29 0.08549 D30 0.04054 D31 0.07668 D32 0.04909 D33 -0.03017 D34 0.07724 D35 0.06708 D36 0.03042 D37 -0.00527 D38 -0.01087 D39 -0.01407 D40 0.02352 D41 0.01792 D42 0.01472 D43 -0.00542 D44 -0.01102 D45 -0.01422 D46 -0.03245 D47 -0.02275 D48 -0.02534 D49 -0.01564 D50 -0.00004 D51 0.00966 D52 0.00254 D53 -0.01834 D54 0.02693 D55 0.02369 D56 0.00882 D57 0.02913 D58 0.00166 D59 -0.01321 D60 0.00709 D61 0.00430 D62 -0.01057 D63 0.00974 D64 0.00714 D65 -0.00461 D66 0.02872 D67 0.00852 D68 0.00656 D69 0.02066 D70 -0.00500 D71 -0.00696 D72 0.00714 D73 0.01354 D74 0.01158 D75 0.02568 D76 -0.01252 D77 0.00713 D78 -0.00415 D79 -0.01834 D80 0.00131 D81 -0.00998 D82 -0.01255 D83 0.00710 D84 -0.00419 D85 0.24405 D86 0.26307 D87 0.14415 D88 -0.01259 D89 0.00683 D90 0.01159 D91 0.03101 D92 -0.00940 D93 0.01003 D94 -0.00474 D95 -0.01395 D96 -0.01073 D97 0.00205 D98 0.01679 D99 -0.00952 D100 0.05276 D101 0.06750 D102 0.04119 D103 0.00436 D104 0.01911 D105 -0.00720 D106 0.00595 D107 0.02246 D108 0.02568 D109 -0.08757 D110 -0.03298 D111 0.02031 D112 0.04663 D113 0.02991 D114 0.03866 D115 0.00446 D116 -0.01226 D117 -0.00351 D118 0.06022 D119 0.04351 D120 0.05226 D121 -0.00093 D122 -0.00505 D123 -0.00627 D124 0.01232 D125 0.00820 D126 0.00698 D127 0.00513 D128 0.00101 D129 -0.00021 D130 -0.01069 D131 -0.01536 D132 -0.00861 D133 0.00064 D134 -0.00402 D135 0.00272 D136 -0.00184 D137 -0.00650 D138 0.00024 D139 -0.02958 D140 -0.02099 D141 -0.01661 D142 -0.01112 D143 -0.00252 D144 0.00185 D145 0.00268 D146 0.01128 D147 0.01566 D148 0.01083 D149 -0.00100 D150 0.02508 D151 0.01325 D152 0.01316 D153 0.00133 D154 -0.01143 D155 -0.07028 D156 -0.02587 D157 0.03581 D158 0.02056 D159 0.00907 D160 0.05327 D161 0.03802 D162 0.02653 D163 0.03335 D164 0.01810 D165 0.00661 D166 0.04421 D167 -0.01632 D168 0.02276 D169 0.00007 D170 0.00172 D171 -0.00444 D172 0.00399 D173 0.00754 D174 -0.01080 D175 0.02930 D176 0.06628 D177 0.03697 D178 0.00156 D179 0.03854 D180 0.00923 D181 0.00204 D182 0.03902 D183 0.00971 D184 0.02855 D185 0.03870 D186 0.01472 D187 -0.00183 D188 0.00832 D189 -0.01566 D190 0.01133 D191 0.02148 D192 -0.00250 D193 0.01515 D194 0.00955 D195 -0.01516 D196 0.03827 D197 0.03267 D198 0.00796 D199 0.04690 D200 0.04130 D201 0.01659 D202 -0.07863 D203 -0.13236 D204 -0.10840 D205 -0.04211 D206 -0.02705 D207 0.00400 D208 -0.02482 D209 0.01070 D210 -0.00016 D211 0.03536 D212 -0.00714 D213 0.02838 Cosine: 0.172 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.19679 -0.19679 Cosine: 0.990 > 0.970 Length: 1.117 GDIIS step was calculated using 2 of the last 31 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.24037930 RMS(Int)= 0.02060313 Iteration 2 RMS(Cart)= 0.07912684 RMS(Int)= 0.00179092 Iteration 3 RMS(Cart)= 0.00260639 RMS(Int)= 0.00008309 Iteration 4 RMS(Cart)= 0.00001759 RMS(Int)= 0.00008171 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008171 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88085 0.00367 -0.00044 -0.00146 -0.00186 2.87900 R2 2.71464 -0.00105 0.00018 -0.00039 -0.00021 2.71443 R3 2.91463 -0.00036 0.00005 -0.00078 -0.00063 2.91400 R4 2.07523 0.00045 -0.00003 0.00040 0.00037 2.07559 R5 2.90690 0.00276 0.00039 0.00534 0.00568 2.91258 R6 2.68311 0.00122 -0.00058 -0.00455 -0.00513 2.67798 R7 2.08738 -0.00222 0.00033 0.00137 0.00169 2.08907 R8 2.62806 -0.00069 0.00021 0.00088 0.00109 2.62916 R9 2.89135 0.00036 -0.00037 -0.00258 -0.00290 2.88845 R10 2.77157 -0.00062 0.00014 0.00049 0.00062 2.77220 R11 2.07731 0.00027 0.00002 0.00030 0.00032 2.07763 R12 2.71566 -0.00192 0.00040 0.00223 0.00263 2.71830 R13 2.90220 0.00056 -0.00014 -0.00025 -0.00049 2.90171 R14 2.07265 0.00095 -0.00043 -0.00308 -0.00351 2.06914 R15 1.84091 0.00085 0.00018 0.00192 0.00210 1.84301 R16 2.72627 0.00009 0.00017 0.00096 0.00104 2.72730 R17 2.93446 -0.00133 -0.00049 -0.00513 -0.00567 2.92879 R18 2.06876 -0.00029 -0.00004 -0.00063 -0.00067 2.06809 R19 2.91744 -0.00037 0.00008 0.00135 0.00138 2.91882 R20 2.08531 -0.00006 0.00003 0.00020 0.00023 2.08553 R21 2.07148 0.00009 -0.00000 0.00003 0.00003 2.07150 R22 1.92830 0.00016 -0.00000 0.00004 0.00003 1.92834 R23 1.93132 -0.00002 0.00001 0.00004 0.00005 1.93137 R24 2.66305 -0.00394 -0.00117 -0.01033 -0.01151 2.65155 R25 2.77579 0.00023 -0.00002 0.00078 0.00077 2.77655 R26 2.06938 0.00121 0.00020 0.00244 0.00264 2.07202 R27 2.68589 -0.00010 0.00001 -0.00042 -0.00047 2.68543 R28 2.90262 0.00096 -0.00028 -0.00214 -0.00240 2.90022 R29 2.65365 0.00020 0.00014 0.00172 0.00187 2.65552 R30 2.09353 0.00050 -0.00012 -0.00056 -0.00068 2.09286 R31 2.67258 0.00290 0.00007 -0.00043 -0.00038 2.67219 R32 2.90469 -0.00050 0.00014 0.00137 0.00151 2.90620 R33 2.06093 0.00136 -0.00018 -0.00033 -0.00051 2.06042 R34 1.92468 0.00006 -0.00013 -0.00117 -0.00130 1.92338 R35 1.93022 -0.00032 -0.00004 -0.00065 -0.00069 1.92953 R36 2.95005 -0.00055 0.00002 -0.00074 -0.00065 2.94940 R37 2.89207 0.00057 -0.00019 -0.00154 -0.00173 2.89034 R38 2.07027 0.00027 0.00002 0.00046 0.00048 2.07075 R39 2.89167 -0.00100 -0.00017 -0.00276 -0.00283 2.88884 R40 2.77168 -0.00037 0.00024 0.00234 0.00257 2.77425 R41 2.06776 0.00067 -0.00002 0.00053 0.00051 2.06827 R42 1.84901 0.00068 -0.00006 -0.00022 -0.00028 1.84873 R43 2.72642 -0.00255 0.00016 -0.00168 -0.00154 2.72487 R44 2.87164 0.00208 -0.00014 0.00083 0.00071 2.87235 R45 2.67469 -0.00236 0.00005 -0.00102 -0.00097 2.67372 R46 2.08325 0.00004 -0.00003 -0.00020 -0.00023 2.08302 R47 2.69552 0.00001 0.00005 0.00067 0.00073 2.69625 R48 2.09132 -0.00055 0.00004 0.00000 0.00004 2.09136 R49 2.67573 0.00004 -0.00002 -0.00020 -0.00022 2.67551 R50 2.08271 0.00006 0.00006 0.00084 0.00090 2.08361 R51 2.08840 0.00006 0.00006 0.00073 0.00079 2.08919 R52 1.92343 0.00006 0.00005 0.00052 0.00058 1.92400 R53 1.93019 -0.00006 0.00006 0.00053 0.00059 1.93078 R54 2.91060 -0.00007 -0.00046 -0.00300 -0.00347 2.90714 R55 2.88059 0.00010 -0.00023 -0.00214 -0.00237 2.87822 R56 2.07482 -0.00040 -0.00005 -0.00067 -0.00072 2.07410 R57 2.88809 0.00118 0.00016 0.00287 0.00306 2.89115 R58 2.68600 0.00216 -0.00067 -0.00370 -0.00436 2.68164 R59 2.07665 0.00034 0.00013 0.00105 0.00118 2.07783 R60 1.83329 0.00075 -0.00026 -0.00175 -0.00202 1.83127 R61 1.83193 0.00033 -0.00002 -0.00005 -0.00007 1.83185 R62 1.83032 0.00022 -0.00005 -0.00040 -0.00045 1.82987 R63 2.70986 0.00047 0.00046 0.00463 0.00509 2.71495 R64 2.07977 0.00029 0.00001 0.00052 0.00053 2.08030 R65 2.76772 0.00019 0.00019 0.00173 0.00193 2.76964 R66 2.09153 -0.00052 -0.00007 -0.00073 -0.00080 2.09073 R67 2.07369 -0.00077 0.00007 0.00016 0.00022 2.07391 R68 1.83930 -0.00082 0.00034 0.00237 0.00271 1.84201 R69 1.82869 0.00061 -0.00006 -0.00019 -0.00026 1.82844 R70 1.92344 -0.00004 -0.00000 -0.00002 -0.00002 1.92341 R71 1.92617 -0.00029 0.00001 -0.00014 -0.00013 1.92605 A1 1.91593 -0.00004 0.00045 0.00875 0.00917 1.92511 A2 1.95200 0.00060 -0.00029 -0.00568 -0.00612 1.94587 A3 1.91340 0.00010 0.00031 0.00338 0.00372 1.91712 A4 1.85065 -0.00010 -0.00093 -0.01104 -0.01190 1.83875 A5 1.91675 -0.00018 0.00018 0.00210 0.00220 1.91896 A6 1.91418 -0.00040 0.00027 0.00222 0.00256 1.91674 A7 1.95798 -0.00172 0.00124 0.00562 0.00664 1.96463 A8 1.87771 0.00200 -0.00189 -0.01455 -0.01630 1.86142 A9 1.83359 0.00070 -0.00135 -0.01159 -0.01291 1.82068 A10 1.92457 0.00013 -0.00005 0.00011 0.00010 1.92467 A11 1.92631 0.00044 0.00032 0.00474 0.00510 1.93140 A12 1.94173 -0.00154 0.00169 0.01514 0.01665 1.95837 A13 2.03118 -0.00074 0.00018 -0.00067 -0.00049 2.03068 A14 1.93141 0.00010 0.00024 0.00246 0.00264 1.93405 A15 1.98068 0.00033 -0.00026 -0.00345 -0.00365 1.97703 A16 1.85707 0.00002 -0.00039 -0.00395 -0.00437 1.85269 A17 1.92926 -0.00055 0.00005 0.00101 0.00108 1.93034 A18 1.89917 0.00005 0.00029 0.00294 0.00325 1.90241 A19 1.86194 0.00006 0.00007 0.00102 0.00106 1.86300 A20 1.93167 0.00091 -0.00091 -0.00858 -0.00931 1.92237 A21 1.99006 0.00032 0.00160 0.01477 0.01592 2.00599 A22 1.85887 0.00003 -0.00052 -0.00558 -0.00618 1.85269 A23 1.98286 -0.00107 -0.00193 -0.01304 -0.01471 1.96815 A24 1.78731 0.00034 0.00049 0.00273 0.00318 1.79049 A25 1.89709 -0.00051 0.00134 0.00939 0.01074 1.90783 A26 1.89576 0.00082 0.00124 0.01292 0.01416 1.90992 A27 1.85157 -0.00039 0.00034 0.00368 0.00411 1.85568 A28 1.90168 0.00058 -0.00066 -0.00404 -0.00454 1.89713 A29 1.92099 0.00022 -0.00012 0.00021 0.00003 1.92102 A30 1.93502 -0.00031 0.00013 -0.00070 -0.00104 1.93398 A31 1.89904 0.00072 -0.00035 -0.00354 -0.00370 1.89534 A32 1.95290 -0.00080 0.00065 0.00437 0.00510 1.95800 A33 1.99430 0.00048 0.00073 0.00760 0.00809 2.00239 A34 1.89923 -0.00027 -0.00014 -0.00057 -0.00063 1.89861 A35 1.90268 -0.00000 0.00013 0.00011 0.00029 1.90297 A36 1.88750 -0.00026 -0.00075 -0.00732 -0.00804 1.87946 A37 1.91969 -0.00007 0.00007 0.00068 0.00084 1.92053 A38 1.85522 0.00010 -0.00011 -0.00117 -0.00132 1.85390 A39 1.87638 -0.00038 -0.00016 -0.00375 -0.00391 1.87247 A40 1.89232 0.00025 -0.00017 -0.00065 -0.00082 1.89151 A41 1.82681 0.00018 0.00013 0.00194 0.00207 1.82888 A42 2.13506 -0.00656 -0.00161 -0.02059 -0.02220 2.11287 A43 1.89708 0.00055 0.00059 0.00666 0.00686 1.90395 A44 1.91433 0.00025 0.00007 0.00211 0.00236 1.91668 A45 1.89067 -0.00026 -0.00003 0.00018 0.00024 1.89092 A46 1.98284 -0.00080 -0.00044 -0.00485 -0.00515 1.97769 A47 1.92113 -0.00017 -0.00001 -0.00296 -0.00290 1.91824 A48 1.85570 0.00044 -0.00019 -0.00117 -0.00146 1.85424 A49 2.08591 -0.00034 0.00177 0.01177 0.01293 2.09884 A50 1.90048 0.00054 -0.00065 -0.00499 -0.00600 1.89448 A51 1.95455 -0.00073 0.00053 0.00692 0.00759 1.96214 A52 1.87121 -0.00042 -0.00003 -0.00286 -0.00280 1.86841 A53 1.94825 -0.00002 0.00051 0.00331 0.00400 1.95225 A54 1.88500 -0.00014 0.00030 0.00341 0.00374 1.88874 A55 1.90151 0.00077 -0.00068 -0.00611 -0.00685 1.89466 A56 1.89614 0.00043 0.00173 0.01252 0.01432 1.91046 A57 1.94752 -0.00032 -0.00233 -0.01571 -0.01809 1.92942 A58 1.95915 -0.00028 0.00050 0.00066 0.00092 1.96007 A59 1.90265 -0.00045 0.00073 0.00329 0.00401 1.90667 A60 1.84843 -0.00091 0.00054 0.00589 0.00642 1.85485 A61 1.90661 0.00148 -0.00094 -0.00520 -0.00620 1.90041 A62 1.90123 0.00070 0.00027 0.00346 0.00373 1.90496 A63 1.90857 -0.00043 0.00007 0.00054 0.00060 1.90917 A64 1.84732 0.00013 0.00020 0.00199 0.00218 1.84950 A65 1.96695 0.00034 0.00079 0.00549 0.00608 1.97303 A66 1.97475 -0.00111 -0.00017 -0.00352 -0.00360 1.97115 A67 1.80486 0.00035 -0.00013 0.00139 0.00130 1.80616 A68 1.95028 0.00079 0.00012 0.00167 0.00182 1.95209 A69 1.88046 -0.00031 -0.00034 -0.00227 -0.00253 1.87794 A70 1.87578 -0.00008 -0.00037 -0.00329 -0.00372 1.87206 A71 1.89494 -0.00042 -0.00082 -0.00667 -0.00765 1.88729 A72 1.90333 0.00076 0.00017 0.00154 0.00182 1.90515 A73 1.89191 -0.00026 0.00055 0.00491 0.00546 1.89737 A74 2.01948 -0.00057 0.00025 0.00233 0.00265 2.02213 A75 1.88463 0.00039 0.00021 0.00189 0.00213 1.88676 A76 1.86597 0.00011 -0.00030 -0.00356 -0.00390 1.86207 A77 1.81627 -0.00007 0.00012 0.00059 0.00072 1.81699 A78 1.98558 0.00042 -0.00059 -0.00433 -0.00494 1.98064 A79 1.88742 0.00019 -0.00093 -0.00926 -0.01019 1.87722 A80 1.91866 -0.00034 -0.00149 -0.01134 -0.01275 1.90590 A81 1.86376 0.00022 0.00088 0.00820 0.00909 1.87285 A82 1.97406 0.00039 0.00112 0.01042 0.01141 1.98547 A83 1.89327 -0.00028 0.00001 -0.00023 -0.00021 1.89306 A84 1.92302 -0.00018 0.00041 0.00210 0.00249 1.92551 A85 1.92256 -0.00004 0.00011 -0.00084 -0.00090 1.92167 A86 1.97532 -0.00020 -0.00008 -0.00106 -0.00105 1.97427 A87 1.90820 -0.00005 0.00008 0.00150 0.00158 1.90977 A88 1.86507 0.00039 0.00018 0.00223 0.00247 1.86754 A89 1.87985 -0.00012 -0.00023 -0.00120 -0.00138 1.87847 A90 1.91020 0.00003 -0.00007 -0.00066 -0.00076 1.90944 A91 1.89109 0.00015 -0.00012 -0.00090 -0.00102 1.89007 A92 1.92106 -0.00012 -0.00020 -0.00255 -0.00275 1.91830 A93 1.88264 0.00064 0.00012 0.00293 0.00305 1.88569 A94 1.95017 -0.00017 0.00004 -0.00083 -0.00080 1.94937 A95 1.94913 -0.00039 -0.00010 -0.00146 -0.00156 1.94757 A96 1.86875 -0.00008 0.00026 0.00292 0.00318 1.87193 A97 1.91122 -0.00018 -0.00031 -0.00466 -0.00498 1.90623 A98 1.92212 -0.00026 -0.00005 -0.00037 -0.00042 1.92169 A99 1.85296 0.00034 -0.00030 -0.00283 -0.00314 1.84981 A100 1.89844 0.00068 -0.00124 -0.00754 -0.00880 1.88964 A101 1.86211 -0.00130 -0.00049 -0.00739 -0.00787 1.85424 A102 1.91007 0.00043 -0.00008 0.00036 0.00032 1.91040 A103 1.98756 0.00107 0.00089 0.00678 0.00765 1.99522 A104 1.89597 -0.00077 0.00094 0.00800 0.00890 1.90487 A105 1.90860 -0.00009 -0.00006 -0.00070 -0.00086 1.90774 A106 1.91396 -0.00078 -0.00010 0.00138 0.00128 1.91524 A107 1.89001 0.00087 0.00178 0.01808 0.01986 1.90987 A108 1.88303 0.00027 -0.00093 -0.01031 -0.01127 1.87176 A109 1.94711 -0.00024 -0.00018 -0.00269 -0.00298 1.94413 A110 1.90262 0.00038 -0.00061 -0.00551 -0.00618 1.89644 A111 1.92600 -0.00050 0.00003 -0.00112 -0.00104 1.92496 A112 1.86272 -0.00065 0.00140 0.01211 0.01351 1.87624 A113 1.89247 -0.00009 0.00009 0.00085 0.00094 1.89341 A114 1.88670 -0.00008 0.00014 0.00130 0.00143 1.88813 A115 1.92402 0.00002 0.00013 0.00636 0.00646 1.93048 A116 1.97199 -0.00064 0.00066 0.00378 0.00447 1.97646 A117 1.90199 0.00017 -0.00019 -0.00057 -0.00077 1.90122 A118 1.84504 0.00087 -0.00044 -0.00342 -0.00390 1.84114 A119 1.89626 -0.00022 0.00025 -0.00050 -0.00024 1.89602 A120 1.92284 -0.00017 -0.00041 -0.00579 -0.00621 1.91663 A121 1.93140 -0.00105 -0.00087 -0.00822 -0.00909 1.92232 A122 1.88482 0.00084 0.00011 0.00100 0.00112 1.88594 A123 1.88795 0.00021 0.00016 0.00156 0.00172 1.88967 A124 1.99054 -0.00004 0.00032 0.00307 0.00339 1.99392 A125 1.88980 0.00030 0.00003 0.00095 0.00097 1.89077 A126 1.87620 -0.00022 0.00027 0.00189 0.00215 1.87835 A127 1.83433 0.00170 -0.00102 -0.00799 -0.00901 1.82532 A128 1.89521 -0.00063 0.00027 0.00165 0.00192 1.89713 A129 1.91956 0.00050 0.00023 0.00294 0.00317 1.92272 A130 1.91675 0.00030 0.00020 0.00187 0.00207 1.91882 A131 1.85504 0.00002 -0.00007 -0.00099 -0.00107 1.85396 D1 -2.96503 -0.00015 0.00276 0.01412 0.01695 -2.94808 D2 1.19850 -0.00058 0.00332 0.02027 0.02367 1.22218 D3 -0.87184 -0.00012 0.00299 0.01567 0.01861 -0.85323 D4 -0.91587 0.00008 0.00171 0.00254 0.00427 -0.91160 D5 -3.03553 -0.00036 0.00227 0.00869 0.01099 -3.02454 D6 1.17731 0.00010 0.00194 0.00409 0.00593 1.18324 D7 1.21122 0.00004 0.00208 0.00390 0.00598 1.21720 D8 -0.90843 -0.00040 0.00263 0.01005 0.01270 -0.89573 D9 -2.97877 0.00007 0.00231 0.00545 0.00764 -2.97113 D10 -1.66956 -0.00014 0.00249 0.03097 0.03336 -1.63619 D11 2.50220 -0.00079 0.00315 0.03948 0.04273 2.54493 D12 0.43535 -0.00016 0.00327 0.04200 0.04527 0.48062 D13 0.92938 0.00041 0.00043 0.01305 0.01344 0.94281 D14 3.10993 0.00002 0.00049 0.01371 0.01418 3.12411 D15 -1.13104 0.00029 0.00018 0.01053 0.01071 -1.12034 D16 3.01736 0.00064 0.00022 0.01360 0.01381 3.03117 D17 -1.08528 0.00025 0.00028 0.01426 0.01456 -1.07072 D18 0.95693 0.00052 -0.00003 0.01108 0.01108 0.96802 D19 -1.19727 0.00016 0.00004 0.01102 0.01106 -1.18622 D20 0.98328 -0.00023 0.00010 0.01168 0.01180 0.99508 D21 3.02549 0.00004 -0.00021 0.00850 0.00833 3.03382 D22 -3.09338 -0.00104 -0.00605 -0.04133 -0.04749 -3.14087 D23 0.92857 -0.00064 -0.00393 -0.02823 -0.03231 0.89626 D24 -1.16361 -0.00021 -0.00617 -0.04496 -0.05113 -1.21474 D25 -1.00083 0.00045 -0.00765 -0.05596 -0.06368 -1.06450 D26 3.02113 0.00085 -0.00553 -0.04286 -0.04850 2.97263 D27 0.92895 0.00128 -0.00778 -0.05959 -0.06732 0.86162 D28 1.15150 -0.00112 -0.00534 -0.03343 -0.03881 1.11270 D29 -1.10973 -0.00072 -0.00322 -0.02033 -0.02363 -1.13336 D30 3.08128 -0.00029 -0.00547 -0.03706 -0.04246 3.03882 D31 -3.02481 -0.00035 0.04220 0.36099 0.40322 -2.62159 D32 1.11799 0.00041 0.04192 0.36335 0.40538 1.52336 D33 -1.02534 0.00082 0.04040 0.34677 0.38703 -0.63831 D34 -1.35892 -0.00035 0.00262 0.02974 0.03213 -1.32679 D35 2.84016 -0.00008 0.00262 0.03064 0.03346 2.87361 D36 0.69273 0.00040 0.00233 0.02772 0.03008 0.72281 D37 -0.96600 0.00023 -0.00041 -0.00079 -0.00109 -0.96708 D38 1.14525 0.00001 -0.00098 -0.00553 -0.00648 1.13877 D39 -3.12153 -0.00002 -0.00112 -0.00718 -0.00823 -3.12976 D40 3.10777 0.00013 -0.00029 0.00111 0.00089 3.10866 D41 -1.06416 -0.00009 -0.00086 -0.00362 -0.00450 -1.06867 D42 0.95224 -0.00011 -0.00100 -0.00527 -0.00626 0.94598 D43 1.06855 0.00033 -0.00058 -0.00244 -0.00295 1.06560 D44 -3.10339 0.00012 -0.00115 -0.00718 -0.00834 -3.11173 D45 -1.08698 0.00009 -0.00128 -0.00882 -0.01010 -1.09708 D46 0.80103 0.00036 -0.00422 -0.03159 -0.03581 0.76521 D47 -1.16492 0.00022 -0.00421 -0.03169 -0.03590 -1.20082 D48 2.98274 0.00031 -0.00406 -0.03015 -0.03423 2.94851 D49 1.01679 0.00017 -0.00405 -0.03025 -0.03431 0.98247 D50 -1.23833 0.00012 -0.00365 -0.02549 -0.02913 -1.26746 D51 3.07890 -0.00002 -0.00364 -0.02558 -0.02921 3.04969 D52 -0.83055 -0.00104 -0.00440 -0.06770 -0.07209 -0.90264 D53 1.43451 -0.00071 -0.00467 -0.06594 -0.07065 1.36387 D54 -2.80627 -0.00162 -0.00369 -0.05926 -0.06293 -2.86919 D55 -0.90926 0.00001 0.00471 0.04530 0.05003 -0.85922 D56 -3.08664 0.00048 0.00481 0.04551 0.05030 -3.03635 D57 1.17798 -0.00003 0.00502 0.04567 0.05063 1.22861 D58 3.13859 -0.00060 0.00630 0.05597 0.06232 -3.08227 D59 0.96121 -0.00013 0.00641 0.05618 0.06259 1.02379 D60 -1.05736 -0.00064 0.00661 0.05634 0.06292 -0.99443 D61 1.16128 -0.00010 0.00593 0.05405 0.06006 1.22133 D62 -1.01611 0.00037 0.00604 0.05426 0.06032 -0.95579 D63 -3.03468 -0.00015 0.00624 0.05442 0.06066 -2.97402 D64 -2.65182 -0.00031 0.00771 0.05042 0.05822 -2.59360 D65 -0.58969 -0.00001 0.00719 0.04738 0.05465 -0.53504 D66 1.56514 -0.00073 0.00785 0.04999 0.05786 1.62300 D67 1.55556 -0.00028 -0.00597 -0.03848 -0.04440 1.51116 D68 -0.60751 -0.00014 -0.00651 -0.04386 -0.05037 -0.65789 D69 -2.69234 -0.00039 -0.00597 -0.03858 -0.04459 -2.73694 D70 -0.47588 0.00003 -0.00606 -0.04013 -0.04609 -0.52197 D71 -2.63894 0.00017 -0.00660 -0.04551 -0.05207 -2.69101 D72 1.55941 -0.00008 -0.00606 -0.04023 -0.04629 1.51312 D73 -2.59942 -0.00012 -0.00615 -0.03813 -0.04416 -2.64358 D74 1.52069 0.00002 -0.00669 -0.04351 -0.05013 1.47056 D75 -0.56414 -0.00023 -0.00615 -0.03823 -0.04435 -0.60849 D76 0.94062 -0.00040 -0.00243 -0.03159 -0.03410 0.90652 D77 3.07704 -0.00023 -0.00221 -0.02729 -0.02956 3.04749 D78 -1.12751 -0.00031 -0.00274 -0.03407 -0.03681 -1.16432 D79 -1.17712 -0.00019 -0.00220 -0.03054 -0.03273 -1.20985 D80 0.95931 -0.00001 -0.00197 -0.02624 -0.02819 0.93112 D81 3.03794 -0.00009 -0.00251 -0.03302 -0.03545 3.00249 D82 3.08696 -0.00012 -0.00168 -0.02540 -0.02713 3.05983 D83 -1.05980 0.00006 -0.00146 -0.02110 -0.02258 -1.08238 D84 1.01883 -0.00002 -0.00200 -0.02788 -0.02984 0.98899 D85 2.04633 -0.00343 -0.02717 -0.22096 -0.24802 1.79831 D86 -2.13874 -0.00391 -0.02655 -0.21843 -0.24507 -2.38381 D87 0.00816 -0.00242 -0.02918 -0.23645 -0.26566 -0.25750 D88 -2.88955 0.00020 0.01322 0.09333 0.10640 -2.78315 D89 1.38234 -0.00011 0.01279 0.08876 0.10141 1.48374 D90 1.26676 -0.00014 0.01270 0.08653 0.09937 1.36614 D91 -0.74454 -0.00045 0.01228 0.08196 0.09438 -0.65015 D92 -0.84890 0.00025 0.01311 0.09397 0.10708 -0.74182 D93 -2.86020 -0.00005 0.01269 0.08940 0.10209 -2.75811 D94 0.95092 0.00032 -0.00516 -0.03623 -0.04156 0.90936 D95 -1.28287 -0.00010 -0.00587 -0.04028 -0.04625 -1.32912 D96 2.97655 0.00032 -0.00527 -0.03553 -0.04092 2.93564 D97 1.18163 0.00022 0.00329 0.02538 0.02857 1.21020 D98 -2.88704 -0.00026 0.00316 0.02480 0.02791 -2.85913 D99 -0.86151 0.00013 0.00319 0.02408 0.02725 -0.83426 D100 -2.93476 -0.00034 0.00384 0.03290 0.03668 -2.89807 D101 -0.72024 -0.00083 0.00371 0.03232 0.03602 -0.68422 D102 1.30529 -0.00043 0.00374 0.03161 0.03537 1.34065 D103 -0.84483 0.00051 0.00350 0.02955 0.03305 -0.81177 D104 1.36969 0.00002 0.00337 0.02897 0.03239 1.40208 D105 -2.88797 0.00042 0.00340 0.02826 0.03173 -2.85623 D106 2.51908 0.00020 -0.00427 -0.01693 -0.02130 2.49778 D107 0.38299 0.00005 -0.00417 -0.01788 -0.02196 0.36103 D108 -1.69717 -0.00027 -0.00441 -0.02020 -0.02460 -1.72178 D109 1.00782 -0.00002 -0.00234 -0.02658 -0.02891 0.97891 D110 -1.11791 0.00038 -0.00100 -0.01709 -0.01808 -1.13599 D111 3.11575 -0.00063 -0.00055 -0.01581 -0.01630 3.09945 D112 -1.03790 -0.00030 -0.00134 -0.00100 -0.00232 -1.04022 D113 1.12494 0.00009 -0.00154 -0.00140 -0.00282 1.12212 D114 -3.07229 -0.00018 -0.00135 -0.00033 -0.00161 -3.07390 D115 1.05639 -0.00026 -0.00015 0.00690 0.00673 1.06311 D116 -3.06395 0.00013 -0.00035 0.00650 0.00623 -3.05773 D117 -0.97800 -0.00014 -0.00016 0.00757 0.00744 -0.97056 D118 3.06872 -0.00079 0.00039 0.01289 0.01317 3.08189 D119 -1.05162 -0.00040 0.00019 0.01249 0.01267 -1.03895 D120 1.03433 -0.00067 0.00038 0.01356 0.01388 1.04822 D121 -0.16680 -0.00000 0.00187 0.01742 0.01926 -0.14754 D122 1.91979 0.00033 0.00212 0.01897 0.02108 1.94087 D123 -2.22929 0.00019 0.00204 0.01848 0.02053 -2.20876 D124 2.07976 -0.00057 0.00241 0.01865 0.02104 2.10080 D125 -2.11683 -0.00024 0.00266 0.02020 0.02286 -2.09397 D126 0.01728 -0.00038 0.00257 0.01971 0.02230 0.03959 D127 -2.14670 -0.00042 0.00181 0.01418 0.01597 -2.13073 D128 -0.06011 -0.00008 0.00206 0.01573 0.01780 -0.04231 D129 2.07400 -0.00022 0.00197 0.01524 0.01724 2.09124 D130 -1.05744 0.00029 -0.00346 -0.01321 -0.01676 -1.07420 D131 1.07975 0.00010 -0.00362 -0.01641 -0.02011 1.05963 D132 3.11299 0.00030 -0.00335 -0.01263 -0.01607 3.09692 D133 2.98331 0.00009 -0.00452 -0.01923 -0.02366 2.95965 D134 -1.16269 -0.00010 -0.00467 -0.02243 -0.02701 -1.18970 D135 0.87055 0.00010 -0.00440 -0.01866 -0.02297 0.84758 D136 0.92378 0.00007 -0.00394 -0.01537 -0.01931 0.90447 D137 3.06097 -0.00012 -0.00409 -0.01857 -0.02266 3.03831 D138 -1.18897 0.00008 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-1.00962 0.00013 0.00087 0.00054 0.00137 -1.00825 D157 -1.00012 -0.00042 0.00028 0.00581 0.00611 -0.99401 D158 -3.12846 -0.00019 -0.00054 -0.00308 -0.00370 -3.13216 D159 1.07003 -0.00024 -0.00106 -0.00604 -0.00708 1.06294 D160 -3.12926 -0.00038 0.00209 0.01994 0.02210 -3.10716 D161 1.02558 -0.00015 0.00127 0.01104 0.01229 1.03787 D162 -1.05912 -0.00020 0.00075 0.00809 0.00891 -1.05021 D163 1.01505 -0.00021 0.00083 0.01046 0.01133 1.02637 D164 -1.11330 0.00002 0.00001 0.00157 0.00152 -1.11178 D165 3.08519 -0.00003 -0.00050 -0.00139 -0.00186 3.08333 D166 -2.69564 -0.00010 0.00476 0.05090 0.05570 -2.63994 D167 -0.58409 0.00017 0.00326 0.03800 0.04120 -0.54289 D168 1.53813 -0.00005 0.00433 0.04645 0.05080 1.58893 D169 1.11778 -0.00009 -0.00092 -0.00662 -0.00748 1.11030 D170 -3.04612 0.00000 -0.00071 -0.00679 -0.00756 -3.05368 D171 -1.01521 0.00009 -0.00091 -0.00733 -0.00823 -1.02345 D172 3.02908 -0.00038 -0.00135 -0.01906 -0.02041 3.00867 D173 0.90973 -0.00022 -0.00104 -0.01476 -0.01579 0.89394 D174 -1.18299 0.00027 -0.00133 -0.01690 -0.01824 -1.20123 D175 -0.95578 -0.00042 -0.00193 -0.00018 -0.00213 -0.95792 D176 -3.01579 -0.00112 -0.00188 -0.00260 -0.00451 -3.02030 D177 1.12383 -0.00058 -0.00166 0.00266 0.00098 1.12482 D178 -3.02976 0.00007 -0.00101 0.01009 0.00909 -3.02067 D179 1.19341 -0.00062 -0.00096 0.00767 0.00672 1.20013 D180 -0.95014 -0.00009 -0.00074 0.01293 0.01221 -0.93793 D181 1.12199 0.00003 -0.00220 0.00053 -0.00172 1.12026 D182 -0.93803 -0.00066 -0.00215 -0.00189 -0.00409 -0.94212 D183 -3.08158 -0.00012 -0.00193 0.00338 0.00139 -3.08019 D184 1.23766 -0.00036 0.00005 0.01027 0.01035 1.24801 D185 -2.85551 -0.00053 -0.00005 0.00935 0.00934 -2.84617 D186 -0.82986 -0.00024 0.00041 0.01291 0.01336 -0.81650 D187 -2.95095 0.00025 -0.00131 -0.00012 -0.00144 -2.95239 D188 -0.76093 0.00007 -0.00140 -0.00103 -0.00245 -0.76338 D189 1.26472 0.00037 -0.00094 0.00253 0.00157 1.26629 D190 -0.82648 -0.00009 0.00046 0.01435 0.01479 -0.81169 D191 1.36353 -0.00026 0.00036 0.01343 0.01378 1.37731 D192 -2.89400 0.00003 0.00083 0.01699 0.01780 -2.87620 D193 0.96796 -0.00015 0.00168 -0.00100 0.00068 0.96864 D194 3.10457 -0.00038 0.00228 0.00507 0.00734 3.11191 D195 -1.11513 -0.00023 0.00168 -0.00377 -0.00209 -1.11723 D196 3.06180 0.00027 0.00373 0.02082 0.02453 3.08633 D197 -1.08478 0.00004 0.00432 0.02689 0.03119 -1.05359 D198 0.97870 0.00019 0.00373 0.01805 0.02176 1.00046 D199 -1.09001 -0.00025 0.00323 0.01389 0.01713 -1.07289 D200 1.04659 -0.00048 0.00383 0.01997 0.02379 1.07038 D201 3.11007 -0.00033 0.00323 0.01112 0.01436 3.12443 D202 2.84922 0.00137 -0.01831 -0.12459 -0.14287 2.70635 D203 0.74133 0.00192 -0.01923 -0.13651 -0.15579 0.58554 D204 -1.37652 0.00194 -0.01836 -0.12694 -0.14527 -1.52179 D205 -1.51465 0.00061 -0.00397 -0.01876 -0.02274 -1.53739 D206 2.66291 0.00039 -0.00422 -0.02652 -0.03071 2.63221 D207 0.61726 0.00025 -0.00406 -0.02109 -0.02517 0.59209 D208 -2.91700 0.00036 0.00766 0.06475 0.07241 -2.84459 D209 1.33058 -0.00013 0.00750 0.06314 0.07063 1.40121 D210 1.23704 0.00009 0.00794 0.06747 0.07542 1.31246 D211 -0.79856 -0.00040 0.00778 0.06586 0.07364 -0.72492 D212 -0.85061 0.00019 0.00737 0.06247 0.06984 -0.78076 D213 -2.88621 -0.00030 0.00721 0.06086 0.06806 -2.81814 Item Value Threshold Converged? Maximum Force 0.006557 0.002500 NO RMS Force 0.000781 0.001667 YES Maximum Displacement 1.841260 0.010000 NO RMS Displacement 0.310928 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.007101 1.261188 0.182162 2 6 0 -0.341401 0.569777 0.025499 3 8 0 2.001776 0.600153 -0.615925 4 6 0 0.962396 2.711440 -0.339956 5 6 0 -1.498584 1.385487 0.634643 6 8 0 -0.231575 -0.685925 0.673112 7 6 0 2.757113 -0.377528 0.023833 8 6 0 -0.172543 3.492315 0.322208 9 7 0 2.236353 3.422398 -0.186298 10 8 0 -2.743487 0.686508 0.459107 11 6 0 -1.569531 2.849577 0.177234 12 8 0 3.711718 0.322820 0.849149 13 6 0 3.478970 -1.229926 -1.050586 14 6 0 -3.138943 0.218058 -0.803020 15 7 0 -2.615579 3.556212 0.929069 16 6 0 4.991548 -0.241630 1.099870 17 6 0 4.805063 -0.544687 -1.407409 18 8 0 2.680956 -1.448664 -2.186378 19 8 0 -2.923521 -1.177580 -0.876277 20 6 0 -4.628214 0.514535 -1.046527 21 6 0 5.740079 -0.661697 -0.203665 22 6 0 4.952188 -1.376538 2.124474 23 7 0 5.311233 -1.101623 -2.667902 24 6 0 -3.588999 -1.917230 0.167395 25 6 0 -5.419732 -0.185802 0.045886 26 8 0 -4.823828 1.915337 -1.083370 27 8 0 6.880599 0.149541 -0.480879 28 8 0 4.480918 -0.851060 3.351797 29 6 0 -5.103552 -1.682661 0.034171 30 6 0 -3.162035 -3.369508 -0.001094 31 8 0 -6.805120 0.052087 -0.148661 32 8 0 -5.861629 -2.243436 1.118109 33 7 0 -1.759951 -3.532344 0.393523 34 1 0 1.308964 1.254687 1.238202 35 1 0 -0.470208 0.466300 -1.067573 36 1 0 0.766725 2.641909 -1.419601 37 1 0 -1.356871 1.351637 1.719849 38 1 0 -0.819945 -1.329106 0.235724 39 1 0 2.115690 -0.984327 0.670402 40 1 0 0.042871 3.586583 1.400485 41 1 0 -0.185252 4.512811 -0.077874 42 1 0 2.977285 2.782568 -0.474250 43 1 0 2.399717 3.579058 0.810364 44 1 0 -1.881721 2.867991 -0.873688 45 1 0 3.708974 -2.209315 -0.587515 46 1 0 -2.554482 0.660244 -1.610291 47 1 0 -2.892751 4.388746 0.413323 48 1 0 -2.230522 3.889282 1.814148 49 1 0 5.551353 0.584994 1.551612 50 1 0 4.613913 0.517808 -1.587560 51 1 0 3.313121 -1.414057 -2.932198 52 1 0 -4.897860 0.064690 -2.016045 53 1 0 6.052582 -1.720341 -0.123682 54 1 0 4.308336 -2.192483 1.756485 55 1 0 5.974903 -1.784755 2.222731 56 1 0 6.096405 -0.539832 -2.991170 57 1 0 5.682209 -2.040923 -2.512955 58 1 0 -3.252883 -1.551410 1.146096 59 1 0 -5.091780 0.235488 1.007110 60 1 0 -5.727452 2.091447 -0.780820 61 1 0 7.524709 0.028603 0.233393 62 1 0 4.341441 -1.589197 3.962827 63 1 0 -5.448093 -2.107475 -0.921179 64 1 0 -3.870045 -4.003072 0.565797 65 1 0 -3.255083 -3.634612 -1.061988 66 1 0 -7.246695 -0.701301 0.284414 67 1 0 -6.080419 -3.160748 0.901641 68 1 0 -1.391938 -4.407977 0.027732 69 1 0 -1.689580 -3.595691 1.408335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2192855 0.0617677 0.0552914 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4012.9048215017 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90572542 A.U. after 12 cycles Convg = 0.4737D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012048860 RMS 0.001333201 Step number 32 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.00D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -1.88727 0.00017 0.00111 0.00242 0.00258 Eigenvalues --- 0.00280 0.00473 0.00476 0.00520 0.00638 Eigenvalues --- 0.00686 0.00729 0.00764 0.00788 0.00862 Eigenvalues --- 0.00902 0.01044 0.01101 0.01263 0.01296 Eigenvalues --- 0.01321 0.01374 0.01416 0.01584 0.01658 Eigenvalues --- 0.01924 0.02397 0.02621 0.02888 0.02940 Eigenvalues --- 0.03141 0.03370 0.03660 0.03731 0.04108 Eigenvalues --- 0.04156 0.04278 0.04349 0.04364 0.04400 Eigenvalues --- 0.04471 0.04475 0.04492 0.04566 0.04690 Eigenvalues --- 0.04693 0.04731 0.04798 0.04882 0.04924 Eigenvalues --- 0.04958 0.05049 0.05123 0.05147 0.05201 Eigenvalues --- 0.05270 0.05293 0.05470 0.05594 0.05599 Eigenvalues --- 0.05619 0.05694 0.05831 0.05916 0.06008 Eigenvalues --- 0.06110 0.06384 0.06445 0.06558 0.06747 Eigenvalues --- 0.06787 0.07011 0.07152 0.07180 0.07300 Eigenvalues --- 0.07497 0.07663 0.08136 0.08374 0.08628 Eigenvalues --- 0.08860 0.09028 0.09322 0.09834 0.10308 Eigenvalues --- 0.10584 0.11053 0.11998 0.12050 0.12338 Eigenvalues --- 0.12706 0.12889 0.13629 0.13867 0.14701 Eigenvalues --- 0.15361 0.15702 0.15876 0.15960 0.15985 Eigenvalues --- 0.15994 0.15999 0.16006 0.16022 0.16028 Eigenvalues --- 0.16048 0.16082 0.16155 0.16214 0.16217 Eigenvalues --- 0.16346 0.16622 0.17038 0.17273 0.17663 Eigenvalues --- 0.17866 0.18095 0.18673 0.19330 0.19569 Eigenvalues --- 0.19660 0.20108 0.21061 0.21264 0.21434 Eigenvalues --- 0.22119 0.23100 0.23159 0.23917 0.25456 Eigenvalues --- 0.25757 0.26163 0.26423 0.26793 0.26976 Eigenvalues --- 0.27018 0.27171 0.27370 0.27506 0.27637 Eigenvalues --- 0.28111 0.28215 0.29042 0.31344 0.32281 Eigenvalues --- 0.32998 0.33949 0.34143 0.34196 0.34227 Eigenvalues --- 0.34266 0.34307 0.34345 0.34357 0.34386 Eigenvalues --- 0.34408 0.34418 0.34485 0.34495 0.34540 Eigenvalues --- 0.34565 0.34609 0.34696 0.34746 0.34955 Eigenvalues --- 0.35218 0.35401 0.35668 0.35814 0.35910 Eigenvalues --- 0.36220 0.36906 0.37300 0.37900 0.38241 Eigenvalues --- 0.38865 0.39879 0.40626 0.41261 0.41447 Eigenvalues --- 0.41933 0.42294 0.43160 0.43312 0.43733 Eigenvalues --- 0.43914 0.43932 0.43963 0.44020 0.44073 Eigenvalues --- 0.44156 0.44215 0.44221 0.48927 0.51206 Eigenvalues --- 0.51379 0.51457 0.51477 0.51622 0.51773 Eigenvalues --- 0.520391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.887273 Eigenvector: 1 R1 -0.13159 R2 0.00136 R3 -0.01417 R4 0.00341 R5 -0.08477 R6 -0.10640 R7 0.10051 R8 -0.02270 R9 -0.01565 R10 -0.02045 R11 -0.01597 R12 0.09956 R13 -0.04363 R14 -0.02983 R15 -0.03130 R16 -0.00594 R17 0.03437 R18 0.03239 R19 0.01796 R20 0.00151 R21 -0.00075 R22 0.00268 R23 -0.00080 R24 0.12336 R25 0.00477 R26 -0.00955 R27 -0.02708 R28 -0.06188 R29 0.03605 R30 -0.02633 R31 -0.19430 R32 0.00820 R33 -0.04350 R34 0.00386 R35 0.00896 R36 -0.04062 R37 -0.03523 R38 -0.00179 R39 0.00914 R40 0.04427 R41 0.00141 R42 -0.01643 R43 -0.00374 R44 -0.08322 R45 0.09452 R46 -0.01321 R47 0.02261 R48 0.00430 R49 -0.00747 R50 0.01909 R51 0.01101 R52 0.00781 R53 0.00626 R54 -0.02125 R55 -0.01607 R56 0.00522 R57 -0.08018 R58 -0.07879 R59 0.00377 R60 -0.03794 R61 -0.00518 R62 -0.00851 R63 0.07465 R64 0.00050 R65 -0.00657 R66 0.02249 R67 0.02664 R68 0.06484 R69 -0.01672 R70 0.01466 R71 0.01688 A1 0.11883 A2 -0.07224 A3 -0.01875 A4 -0.07953 A5 -0.00855 A6 0.05954 A7 0.09408 A8 -0.17459 A9 -0.05975 A10 0.02758 A11 -0.01524 A12 0.12267 A13 -0.04107 A14 0.01410 A15 -0.05430 A16 -0.00730 A17 0.03792 A18 0.00298 A19 0.00589 A20 0.10797 A21 -0.01661 A22 -0.05232 A23 -0.10927 A24 0.00132 A25 0.07425 A26 0.02340 A27 0.01412 A28 -0.01629 A29 -0.00552 A30 0.00685 A31 -0.04199 A32 0.04148 A33 0.02128 A34 0.00398 A35 -0.01259 A36 -0.02138 A37 0.00732 A38 -0.00013 A39 -0.03832 A40 0.00165 A41 0.00723 A42 0.42109 A43 -0.04557 A44 0.04041 A45 0.00050 A46 0.01133 A47 0.02732 A48 -0.03309 A49 0.01920 A50 -0.04756 A51 0.07444 A52 0.00042 A53 -0.01302 A54 0.03147 A55 -0.04573 A56 -0.04415 A57 -0.07540 A58 0.08996 A59 0.07237 A60 0.06304 A61 -0.09932 A62 -0.02689 A63 0.00753 A64 -0.00638 A65 -0.02820 A66 0.00427 A67 0.01285 A68 0.02919 A69 -0.00179 A70 -0.01807 A71 0.02071 A72 -0.03343 A73 0.02227 A74 0.01400 A75 -0.00629 A76 -0.01611 A77 0.00432 A78 -0.01325 A79 -0.07279 A80 0.01791 A81 0.01858 A82 0.01500 A83 0.03168 A84 -0.01135 A85 0.00768 A86 -0.01519 A87 0.01063 A88 0.00435 A89 -0.00620 A90 -0.00120 A91 -0.00770 A92 0.00100 A93 -0.00309 A94 -0.00392 A95 0.00260 A96 0.01125 A97 -0.02913 A98 0.03320 A99 -0.01137 A100 -0.02308 A101 0.06294 A102 -0.02413 A103 -0.06416 A104 0.03393 A105 0.01429 A106 0.04886 A107 0.01224 A108 -0.04110 A109 -0.01903 A110 -0.02736 A111 0.02573 A112 0.06799 A113 0.00785 A114 0.01225 A115 -0.00085 A116 0.00618 A117 0.03944 A118 -0.02928 A119 -0.01413 A120 -0.00461 A121 0.05385 A122 -0.05440 A123 -0.00578 A124 0.00770 A125 -0.01111 A126 0.00828 A127 -0.11413 A128 0.04025 A129 -0.01694 A130 -0.01858 A131 -0.01067 D1 0.03870 D2 0.06431 D3 0.03313 D4 -0.02940 D5 -0.00379 D6 -0.03497 D7 -0.01537 D8 0.01024 D9 -0.02094 D10 0.00772 D11 0.07720 D12 0.05589 D13 -0.02804 D14 -0.00798 D15 -0.03482 D16 0.02741 D17 0.04748 D18 0.02063 D19 0.00314 D20 0.02320 D21 -0.00364 D22 -0.00480 D23 0.06479 D24 0.01867 D25 -0.14541 D26 -0.07582 D27 -0.12193 D28 0.02095 D29 0.09054 D30 0.04443 D31 0.07890 D32 0.05774 D33 -0.03104 D34 0.08945 D35 0.08213 D36 0.04480 D37 -0.00126 D38 -0.01165 D39 -0.01645 D40 0.03062 D41 0.02024 D42 0.01544 D43 -0.00026 D44 -0.01065 D45 -0.01544 D46 -0.03237 D47 -0.02275 D48 -0.02505 D49 -0.01542 D50 0.00270 D51 0.01232 D52 -0.01196 D53 -0.03304 D54 0.00416 D55 0.02587 D56 0.01542 D57 0.03275 D58 -0.01306 D59 -0.02351 D60 -0.00617 D61 0.00169 D62 -0.00875 D63 0.00858 D64 -0.00001 D65 -0.00756 D66 0.02045 D67 0.00756 D68 0.00771 D69 0.02035 D70 -0.00376 D71 -0.00361 D72 0.00903 D73 0.01643 D74 0.01658 D75 0.02922 D76 -0.02096 D77 0.00543 D78 -0.01033 D79 -0.02428 D80 0.00211 D81 -0.01365 D82 -0.01612 D83 0.01028 D84 -0.00548 D85 0.25312 D86 0.26705 D87 0.14802 D88 -0.01434 D89 0.00407 D90 0.00690 D91 0.02531 D92 -0.01142 D93 0.00699 D94 0.00201 D95 -0.01778 D96 -0.00592 D97 0.00579 D98 0.01501 D99 -0.01017 D100 0.05771 D101 0.06693 D102 0.04175 D103 0.01368 D104 0.02289 D105 -0.00228 D106 0.01221 D107 0.02927 D108 0.02792 D109 -0.10894 D110 -0.03396 D111 0.01164 D112 0.05690 D113 0.04027 D114 0.04738 D115 0.00140 D116 -0.01522 D117 -0.00811 D118 0.06137 D119 0.04474 D120 0.05185 D121 -0.00255 D122 -0.00172 D123 -0.00596 D124 0.00454 D125 0.00537 D126 0.00113 D127 -0.00201 D128 -0.00118 D129 -0.00542 D130 -0.00696 D131 -0.01607 D132 -0.00383 D133 0.00308 D134 -0.00603 D135 0.00621 D136 -0.00001 D137 -0.00912 D138 0.00312 D139 -0.03229 D140 -0.02111 D141 -0.01880 D142 -0.01449 D143 -0.00331 D144 -0.00100 D145 0.00182 D146 0.01300 D147 0.01531 D148 0.01287 D149 0.00114 D150 0.02378 D151 0.01205 D152 0.01269 D153 0.00097 D154 -0.01445 D155 -0.06729 D156 -0.02803 D157 0.03821 D158 0.02232 D159 0.00859 D160 0.05735 D161 0.04146 D162 0.02774 D163 0.03813 D164 0.02224 D165 0.00852 D166 0.05213 D167 -0.01811 D168 0.02541 D169 -0.00114 D170 0.00205 D171 -0.00351 D172 -0.00109 D173 0.00524 D174 -0.00822 D175 0.02675 D176 0.06049 D177 0.03351 D178 0.00300 D179 0.03675 D180 0.00976 D181 0.00370 D182 0.03744 D183 0.01046 D184 0.02684 D185 0.03498 D186 0.01290 D187 0.00331 D188 0.01145 D189 -0.01064 D190 0.01317 D191 0.02132 D192 -0.00077 D193 0.01511 D194 0.00379 D195 -0.02390 D196 0.05108 D197 0.03976 D198 0.01206 D199 0.05278 D200 0.04146 D201 0.01376 D202 -0.06587 D203 -0.12313 D204 -0.09336 D205 -0.04088 D206 -0.02386 D207 0.01092 D208 -0.02474 D209 0.00931 D210 0.00010 D211 0.03415 D212 -0.00747 D213 0.02658 Cosine: 0.942 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.75088 -0.75088 Cosine: 0.942 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 32 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.31044425 RMS(Int)= 0.01949228 Iteration 2 RMS(Cart)= 0.05942258 RMS(Int)= 0.00097725 Iteration 3 RMS(Cart)= 0.00179757 RMS(Int)= 0.00024303 Iteration 4 RMS(Cart)= 0.00000324 RMS(Int)= 0.00024302 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87900 0.00678 -0.00061 0.02663 0.02613 2.90512 R2 2.71443 -0.00016 -0.00007 -0.01048 -0.01055 2.70388 R3 2.91400 0.00043 -0.00021 -0.00528 -0.00557 2.90843 R4 2.07559 0.00014 0.00012 0.00358 0.00370 2.07929 R5 2.91258 0.00356 0.00187 0.01806 0.01990 2.93248 R6 2.67798 0.00469 -0.00169 0.00732 0.00563 2.68362 R7 2.08907 -0.00349 0.00056 -0.01194 -0.01138 2.07769 R8 2.62916 0.00006 0.00036 -0.00503 -0.00467 2.62449 R9 2.88845 -0.00000 -0.00096 0.00136 0.00044 2.88889 R10 2.77220 -0.00005 0.00020 -0.00384 -0.00364 2.76856 R11 2.07763 0.00037 0.00010 0.00143 0.00154 2.07917 R12 2.71830 -0.00303 0.00087 -0.00859 -0.00772 2.71057 R13 2.90171 0.00106 -0.00016 0.00690 0.00680 2.90851 R14 2.06914 0.00149 -0.00116 0.00353 0.00237 2.07152 R15 1.84301 0.00177 0.00069 0.00523 0.00592 1.84893 R16 2.72730 0.00041 0.00034 0.00060 0.00089 2.72819 R17 2.92879 -0.00133 -0.00187 -0.00719 -0.00907 2.91972 R18 2.06809 -0.00065 -0.00022 -0.00165 -0.00188 2.06621 R19 2.91882 -0.00094 0.00046 0.00146 0.00182 2.92064 R20 2.08553 -0.00008 0.00007 -0.00035 -0.00028 2.08525 R21 2.07150 0.00013 0.00001 0.00081 0.00082 2.07232 R22 1.92834 -0.00003 0.00001 0.00014 0.00015 1.92849 R23 1.93137 -0.00012 0.00002 -0.00039 -0.00037 1.93100 R24 2.65155 -0.00419 -0.00379 -0.00954 -0.01333 2.63822 R25 2.77655 0.00041 0.00025 0.00636 0.00662 2.78317 R26 2.07202 0.00068 0.00087 0.00501 0.00588 2.07790 R27 2.68543 0.00045 -0.00015 -0.00210 -0.00229 2.68314 R28 2.90022 0.00129 -0.00079 0.00237 0.00161 2.90183 R29 2.65552 -0.00019 0.00062 0.00358 0.00419 2.65971 R30 2.09286 0.00071 -0.00022 0.00240 0.00218 2.09503 R31 2.67219 0.00341 -0.00013 -0.00324 -0.00342 2.66878 R32 2.90620 0.00002 0.00050 0.00507 0.00564 2.91184 R33 2.06042 0.00285 -0.00017 0.01209 0.01193 2.07234 R34 1.92338 0.00014 -0.00043 -0.00036 -0.00079 1.92259 R35 1.92953 -0.00047 -0.00023 -0.00252 -0.00274 1.92678 R36 2.94940 0.00014 -0.00022 -0.00610 -0.00629 2.94311 R37 2.89034 0.00119 -0.00057 0.00188 0.00131 2.89165 R38 2.07075 0.00021 0.00016 0.00198 0.00214 2.07289 R39 2.88884 -0.00082 -0.00093 -0.00825 -0.00913 2.87970 R40 2.77425 -0.00074 0.00085 0.00259 0.00344 2.77769 R41 2.06827 0.00040 0.00017 0.00424 0.00441 2.07268 R42 1.84873 0.00087 -0.00009 0.00296 0.00287 1.85159 R43 2.72487 -0.00295 -0.00051 -0.02327 -0.02377 2.70111 R44 2.87235 0.00267 0.00023 0.01731 0.01754 2.88989 R45 2.67372 -0.00250 -0.00032 -0.01080 -0.01112 2.66260 R46 2.08302 0.00003 -0.00007 0.00001 -0.00006 2.08296 R47 2.69625 -0.00024 0.00024 0.00091 0.00115 2.69740 R48 2.09136 -0.00055 0.00001 -0.00276 -0.00274 2.08862 R49 2.67551 0.00017 -0.00007 -0.00014 -0.00021 2.67530 R50 2.08361 -0.00025 0.00030 0.00165 0.00195 2.08556 R51 2.08919 -0.00015 0.00026 0.00134 0.00160 2.09078 R52 1.92400 -0.00001 0.00019 0.00065 0.00084 1.92484 R53 1.93078 -0.00004 0.00019 0.00013 0.00032 1.93110 R54 2.90714 -0.00013 -0.00114 0.00029 -0.00091 2.90622 R55 2.87822 -0.00042 -0.00078 -0.00360 -0.00438 2.87384 R56 2.07410 -0.00032 -0.00024 -0.00270 -0.00294 2.07116 R57 2.89115 0.00175 0.00101 0.01212 0.01317 2.90432 R58 2.68164 0.00333 -0.00144 0.01403 0.01260 2.69424 R59 2.07783 0.00020 0.00039 0.00016 0.00055 2.07838 R60 1.83127 0.00129 -0.00067 0.00376 0.00309 1.83436 R61 1.83185 0.00037 -0.00002 0.00119 0.00117 1.83302 R62 1.82987 0.00037 -0.00015 0.00029 0.00014 1.83001 R63 2.71495 -0.00031 0.00168 0.00635 0.00803 2.72298 R64 2.08030 0.00033 0.00017 0.00286 0.00303 2.08334 R65 2.76964 0.00116 0.00064 0.00346 0.00409 2.77374 R66 2.09073 -0.00094 -0.00026 -0.00275 -0.00301 2.08772 R67 2.07391 -0.00114 0.00007 -0.00370 -0.00363 2.07029 R68 1.84201 -0.00196 0.00089 -0.00408 -0.00319 1.83882 R69 1.82844 0.00078 -0.00008 0.00244 0.00235 1.83079 R70 1.92341 -0.00008 -0.00001 0.00015 0.00015 1.92356 R71 1.92605 -0.00022 -0.00004 -0.00120 -0.00124 1.92480 A1 1.92511 -0.00179 0.00302 0.02638 0.02945 1.95456 A2 1.94587 0.00179 -0.00202 -0.01198 -0.01497 1.93090 A3 1.91712 0.00040 0.00123 0.00096 0.00234 1.91946 A4 1.83875 0.00092 -0.00392 -0.01263 -0.01580 1.82295 A5 1.91896 -0.00013 0.00073 0.00095 0.00121 1.92017 A6 1.91674 -0.00120 0.00084 -0.00403 -0.00308 1.91365 A7 1.96463 -0.00342 0.00219 -0.02991 -0.02846 1.93617 A8 1.86142 0.00530 -0.00537 0.01315 0.00803 1.86944 A9 1.82068 0.00170 -0.00426 0.00885 0.00470 1.82538 A10 1.92467 -0.00061 0.00003 0.00298 0.00339 1.92806 A11 1.93140 0.00033 0.00168 0.00395 0.00555 1.93696 A12 1.95837 -0.00315 0.00549 0.00079 0.00604 1.96441 A13 2.03068 0.00061 -0.00016 -0.01381 -0.01397 2.01672 A14 1.93405 -0.00034 0.00087 -0.00316 -0.00325 1.93080 A15 1.97703 0.00161 -0.00120 -0.00161 -0.00219 1.97484 A16 1.85269 0.00000 -0.00144 -0.00397 -0.00539 1.84730 A17 1.93034 -0.00126 0.00036 0.00166 0.00228 1.93263 A18 1.90241 0.00020 0.00107 0.00439 0.00571 1.90813 A19 1.86300 -0.00018 0.00035 0.00300 0.00313 1.86613 A20 1.92237 0.00094 -0.00307 0.00007 -0.00258 1.91978 A21 2.00599 0.00027 0.00525 0.01040 0.01457 2.02056 A22 1.85269 0.00098 -0.00204 -0.00332 -0.00515 1.84754 A23 1.96815 -0.00123 -0.00485 0.00232 -0.00210 1.96605 A24 1.79049 0.00049 0.00105 -0.00404 -0.00319 1.78730 A25 1.90783 -0.00135 0.00354 -0.00774 -0.00400 1.90384 A26 1.90992 0.00237 0.00467 0.02993 0.03460 1.94452 A27 1.85568 -0.00052 0.00136 0.00760 0.00907 1.86476 A28 1.89713 0.00078 -0.00150 0.00949 0.00817 1.90530 A29 1.92102 0.00016 0.00001 0.00385 0.00383 1.92485 A30 1.93398 -0.00055 -0.00034 -0.00759 -0.00837 1.92561 A31 1.89534 0.00116 -0.00122 -0.00403 -0.00520 1.89014 A32 1.95800 -0.00100 0.00168 -0.00843 -0.00677 1.95124 A33 2.00239 0.00001 0.00267 0.00350 0.00515 2.00754 A34 1.89861 -0.00034 -0.00021 0.00492 0.00501 1.90362 A35 1.90297 0.00021 0.00010 -0.00456 -0.00415 1.89881 A36 1.87946 0.00022 -0.00265 -0.00521 -0.00780 1.87166 A37 1.92053 -0.00017 0.00028 0.00253 0.00334 1.92387 A38 1.85390 0.00006 -0.00044 -0.00147 -0.00205 1.85185 A39 1.87247 -0.00007 -0.00129 -0.01580 -0.01708 1.85539 A40 1.89151 0.00027 -0.00027 0.00408 0.00382 1.89533 A41 1.82888 0.00007 0.00068 0.00483 0.00552 1.83440 A42 2.11287 -0.01205 -0.00732 -0.06258 -0.06989 2.04297 A43 1.90395 0.00192 0.00226 0.02065 0.02189 1.92583 A44 1.91668 -0.00101 0.00078 0.00855 0.00970 1.92639 A45 1.89092 -0.00040 0.00008 -0.00293 -0.00245 1.88847 A46 1.97769 -0.00078 -0.00170 -0.00472 -0.00632 1.97137 A47 1.91824 -0.00064 -0.00096 -0.02302 -0.02380 1.89444 A48 1.85424 0.00087 -0.00048 0.00062 -0.00026 1.85398 A49 2.09884 -0.00040 0.00426 -0.01410 -0.01036 2.08848 A50 1.89448 0.00117 -0.00198 0.00337 0.00112 1.89559 A51 1.96214 -0.00190 0.00250 0.01142 0.01406 1.97620 A52 1.86841 -0.00025 -0.00092 -0.01722 -0.01808 1.85032 A53 1.95225 0.00030 0.00132 -0.00403 -0.00265 1.94959 A54 1.88874 -0.00072 0.00123 0.00664 0.00788 1.89662 A55 1.89466 0.00140 -0.00226 -0.00090 -0.00314 1.89152 A56 1.91046 0.00026 0.00472 -0.00916 -0.00430 1.90616 A57 1.92942 0.00013 -0.00596 0.01619 0.01025 1.93967 A58 1.96007 -0.00091 0.00030 -0.01748 -0.01749 1.94258 A59 1.90667 -0.00081 0.00132 -0.02398 -0.02330 1.88337 A60 1.85485 -0.00144 0.00212 0.00891 0.01147 1.86632 A61 1.90041 0.00270 -0.00204 0.02460 0.02282 1.92323 A62 1.90496 0.00102 0.00123 0.00928 0.01048 1.91544 A63 1.90917 -0.00009 0.00020 0.00191 0.00208 1.91125 A64 1.84950 0.00003 0.00072 0.00297 0.00363 1.85313 A65 1.97303 0.00062 0.00200 -0.00396 -0.00219 1.97084 A66 1.97115 -0.00098 -0.00119 -0.01368 -0.01475 1.95639 A67 1.80616 0.00013 0.00043 0.01592 0.01637 1.82253 A68 1.95209 0.00039 0.00060 0.00804 0.00869 1.96079 A69 1.87794 -0.00029 -0.00083 0.00068 -0.00007 1.87787 A70 1.87206 0.00011 -0.00123 -0.00592 -0.00718 1.86488 A71 1.88729 -0.00042 -0.00252 -0.00144 -0.00412 1.88317 A72 1.90515 0.00113 0.00060 0.00446 0.00515 1.91030 A73 1.89737 -0.00062 0.00180 0.00334 0.00517 1.90255 A74 2.02213 -0.00087 0.00087 -0.00086 0.00011 2.02224 A75 1.88676 0.00033 0.00070 0.00196 0.00267 1.88943 A76 1.86207 0.00043 -0.00129 -0.00719 -0.00852 1.85354 A77 1.81699 -0.00007 0.00024 -0.00223 -0.00200 1.81500 A78 1.98064 -0.00012 -0.00163 -0.00793 -0.01100 1.96963 A79 1.87722 0.00078 -0.00336 -0.00768 -0.01174 1.86548 A80 1.90590 0.00050 -0.00420 0.01199 0.00811 1.91402 A81 1.87285 -0.00038 0.00300 0.00441 0.00753 1.88038 A82 1.98547 -0.00071 0.00376 0.00235 0.00647 1.99194 A83 1.89306 -0.00004 -0.00007 -0.00111 -0.00113 1.89193 A84 1.92551 -0.00013 0.00082 -0.00976 -0.00910 1.91641 A85 1.92167 -0.00022 -0.00030 -0.01022 -0.01076 1.91090 A86 1.97427 0.00006 -0.00035 -0.00331 -0.00355 1.97071 A87 1.90977 -0.00017 0.00052 0.00442 0.00501 1.91478 A88 1.86754 0.00026 0.00081 0.00471 0.00558 1.87312 A89 1.87847 0.00006 -0.00046 0.00625 0.00587 1.88433 A90 1.90944 0.00002 -0.00025 -0.00141 -0.00173 1.90771 A91 1.89007 0.00015 -0.00034 -0.00020 -0.00055 1.88952 A92 1.91830 0.00005 -0.00091 -0.00192 -0.00286 1.91544 A93 1.88569 0.00054 0.00101 0.01155 0.01255 1.89824 A94 1.94937 -0.00009 -0.00026 -0.00835 -0.00864 1.94074 A95 1.94757 -0.00036 -0.00051 -0.00575 -0.00628 1.94129 A96 1.87193 -0.00026 0.00105 0.00534 0.00635 1.87828 A97 1.90623 0.00035 -0.00164 -0.01296 -0.01463 1.89161 A98 1.92169 -0.00065 -0.00014 0.00071 0.00054 1.92223 A99 1.84981 0.00036 -0.00104 -0.00229 -0.00339 1.84643 A100 1.88964 0.00164 -0.00290 0.00800 0.00454 1.89418 A101 1.85424 -0.00327 -0.00259 -0.02614 -0.02840 1.82584 A102 1.91040 0.00086 0.00011 0.00790 0.00796 1.91835 A103 1.99522 0.00287 0.00252 0.01445 0.01744 2.01265 A104 1.90487 -0.00144 0.00293 -0.00020 0.00261 1.90747 A105 1.90774 -0.00068 -0.00028 -0.00428 -0.00482 1.90292 A106 1.91524 -0.00116 0.00042 0.01194 0.01126 1.92650 A107 1.90987 0.00045 0.00655 0.02456 0.03143 1.94130 A108 1.87176 0.00059 -0.00372 -0.01856 -0.02198 1.84978 A109 1.94413 0.00016 -0.00098 -0.00395 -0.00514 1.93899 A110 1.89644 0.00072 -0.00204 -0.00380 -0.00570 1.89074 A111 1.92496 -0.00075 -0.00034 -0.01086 -0.01121 1.91375 A112 1.87624 -0.00167 0.00445 0.00319 0.00765 1.88389 A113 1.89341 -0.00022 0.00031 0.00093 0.00124 1.89465 A114 1.88813 -0.00013 0.00047 0.00142 0.00189 1.89002 A115 1.93048 -0.00066 0.00213 0.01689 0.01806 1.94854 A116 1.97646 -0.00038 0.00147 -0.00729 -0.00556 1.97090 A117 1.90122 -0.00016 -0.00025 0.01040 0.01035 1.91157 A118 1.84114 0.00124 -0.00129 0.00539 0.00444 1.84558 A119 1.89602 0.00026 -0.00008 -0.01404 -0.01403 1.88198 A120 1.91663 -0.00025 -0.00205 -0.01230 -0.01453 1.90210 A121 1.92232 -0.00381 -0.00300 -0.02101 -0.02400 1.89831 A122 1.88594 0.00264 0.00037 0.01287 0.01321 1.89915 A123 1.88967 0.00071 0.00057 0.00194 0.00247 1.89214 A124 1.99392 0.00014 0.00112 0.00061 0.00179 1.99571 A125 1.89077 0.00102 0.00032 0.00543 0.00571 1.89648 A126 1.87835 -0.00059 0.00071 0.00069 0.00133 1.87968 A127 1.82532 0.00359 -0.00297 0.00895 0.00598 1.83131 A128 1.89713 -0.00104 0.00063 -0.00544 -0.00481 1.89233 A129 1.92272 0.00102 0.00104 0.01158 0.01258 1.93531 A130 1.91882 0.00061 0.00068 0.00402 0.00466 1.92348 A131 1.85396 0.00009 -0.00035 -0.00015 -0.00058 1.85338 D1 -2.94808 -0.00074 0.00559 -0.05502 -0.04899 -2.99707 D2 1.22218 -0.00146 0.00780 -0.04953 -0.04150 1.18067 D3 -0.85323 -0.00111 0.00614 -0.06070 -0.05446 -0.90769 D4 -0.91160 0.00037 0.00141 -0.06144 -0.05960 -0.97120 D5 -3.02454 -0.00035 0.00362 -0.05594 -0.05210 -3.07664 D6 1.18324 -0.00000 0.00195 -0.06711 -0.06506 1.11818 D7 1.21720 0.00032 0.00197 -0.07393 -0.07182 1.14538 D8 -0.89573 -0.00039 0.00419 -0.06843 -0.06433 -0.96006 D9 -2.97113 -0.00005 0.00252 -0.07960 -0.07729 -3.04842 D10 -1.63619 -0.00051 0.01100 0.04071 0.05114 -1.58505 D11 2.54493 -0.00223 0.01409 0.04833 0.06291 2.60784 D12 0.48062 -0.00127 0.01492 0.05966 0.07466 0.55528 D13 0.94281 0.00096 0.00443 0.06479 0.06909 1.01190 D14 3.12411 0.00024 0.00467 0.06326 0.06789 -3.09119 D15 -1.12034 0.00090 0.00353 0.06355 0.06714 -1.05320 D16 3.03117 0.00033 0.00455 0.08235 0.08688 3.11805 D17 -1.07072 -0.00039 0.00480 0.08083 0.08568 -0.98504 D18 0.96802 0.00027 0.00365 0.08112 0.08493 1.05295 D19 -1.18622 0.00008 0.00364 0.07439 0.07810 -1.10812 D20 0.99508 -0.00064 0.00389 0.07287 0.07690 1.07198 D21 3.03382 0.00002 0.00275 0.07315 0.07615 3.10997 D22 -3.14087 -0.00239 -0.01565 0.01678 0.00089 -3.13998 D23 0.89626 -0.00175 -0.01065 0.00475 -0.00626 0.89001 D24 -1.21474 -0.00092 -0.01686 0.01049 -0.00647 -1.22121 D25 -1.06450 0.00166 -0.02099 0.01592 -0.00511 -1.06961 D26 2.97263 0.00230 -0.01599 0.00388 -0.01226 2.96037 D27 0.86162 0.00314 -0.02219 0.00963 -0.01247 0.84916 D28 1.11270 -0.00259 -0.01279 0.02187 0.00916 1.12185 D29 -1.13336 -0.00194 -0.00779 0.00983 0.00201 -1.13135 D30 3.03882 -0.00111 -0.01400 0.01558 0.00179 3.04062 D31 -2.62159 -0.00145 0.13292 0.18384 0.31650 -2.30509 D32 1.52336 -0.00025 0.13363 0.21026 0.34415 1.86751 D33 -0.63831 0.00204 0.12758 0.20237 0.32995 -0.30836 D34 -1.32679 -0.00142 0.01059 0.07728 0.08772 -1.23907 D35 2.87361 -0.00090 0.01103 0.07703 0.08819 2.96180 D36 0.72281 -0.00026 0.00991 0.07879 0.08872 0.81153 D37 -0.96708 0.00035 -0.00036 0.00512 0.00537 -0.96171 D38 1.13877 0.00040 -0.00214 0.00437 0.00248 1.14125 D39 -3.12976 0.00040 -0.00271 0.00283 0.00051 -3.12926 D40 3.10866 -0.00054 0.00029 0.00833 0.00895 3.11761 D41 -1.06867 -0.00050 -0.00148 0.00759 0.00606 -1.06261 D42 0.94598 -0.00050 -0.00206 0.00605 0.00409 0.95007 D43 1.06560 0.00028 -0.00097 0.00110 0.00035 1.06595 D44 -3.11173 0.00033 -0.00275 0.00035 -0.00254 -3.11427 D45 -1.09708 0.00033 -0.00333 -0.00118 -0.00451 -1.10160 D46 0.76521 0.00070 -0.01181 0.01388 0.00235 0.76756 D47 -1.20082 0.00052 -0.01183 0.01410 0.00254 -1.19828 D48 2.94851 0.00047 -0.01128 0.00977 -0.00184 2.94667 D49 0.98247 0.00029 -0.01131 0.00998 -0.00165 0.98083 D50 -1.26746 -0.00008 -0.00960 0.01772 0.00816 -1.25930 D51 3.04969 -0.00026 -0.00963 0.01793 0.00835 3.05804 D52 -0.90264 -0.00009 -0.02376 -0.17607 -0.19949 -1.10214 D53 1.36387 0.00006 -0.02329 -0.15990 -0.18352 1.18034 D54 -2.86919 -0.00182 -0.02074 -0.17034 -0.19108 -3.06028 D55 -0.85922 -0.00057 0.01649 0.04397 0.06077 -0.79845 D56 -3.03635 -0.00020 0.01658 0.03015 0.04675 -2.98960 D57 1.22861 -0.00047 0.01669 0.02643 0.04318 1.27179 D58 -3.08227 -0.00102 0.02054 0.03259 0.05336 -3.02891 D59 1.02379 -0.00066 0.02063 0.01877 0.03934 1.06313 D60 -0.99443 -0.00092 0.02074 0.01506 0.03577 -0.95866 D61 1.22133 -0.00011 0.01980 0.04094 0.06085 1.28218 D62 -0.95579 0.00025 0.01989 0.02712 0.04682 -0.90897 D63 -2.97402 -0.00001 0.02000 0.02340 0.04325 -2.93076 D64 -2.59360 -0.00031 0.01919 -0.07630 -0.05701 -2.65060 D65 -0.53504 0.00002 0.01802 -0.06455 -0.04644 -0.58148 D66 1.62300 -0.00081 0.01907 -0.08286 -0.06373 1.55927 D67 1.51116 -0.00032 -0.01464 0.05698 0.04240 1.55356 D68 -0.65789 -0.00024 -0.01661 0.05184 0.03519 -0.62269 D69 -2.73694 -0.00070 -0.01470 0.05738 0.04267 -2.69427 D70 -0.52197 0.00016 -0.01519 0.04645 0.03135 -0.49061 D71 -2.69101 0.00024 -0.01716 0.04131 0.02415 -2.66686 D72 1.51312 -0.00022 -0.01526 0.04685 0.03162 1.54475 D73 -2.64358 -0.00024 -0.01456 0.06290 0.04844 -2.59514 D74 1.47056 -0.00016 -0.01653 0.05777 0.04123 1.51179 D75 -0.60849 -0.00062 -0.01462 0.06331 0.04871 -0.55978 D76 0.90652 0.00014 -0.01124 -0.05932 -0.07085 0.83567 D77 3.04749 -0.00030 -0.00974 -0.03640 -0.04638 3.00111 D78 -1.16432 -0.00015 -0.01214 -0.05455 -0.06660 -1.23093 D79 -1.20985 0.00040 -0.01079 -0.06409 -0.07489 -1.28474 D80 0.93112 -0.00004 -0.00929 -0.04117 -0.05042 0.88070 D81 3.00249 0.00012 -0.01168 -0.05931 -0.07064 2.93185 D82 3.05983 0.00029 -0.00894 -0.06077 -0.06988 2.98995 D83 -1.08238 -0.00014 -0.00744 -0.03785 -0.04540 -1.12779 D84 0.98899 0.00001 -0.00984 -0.05600 -0.06563 0.92336 D85 1.79831 -0.00436 -0.08176 -0.01735 -0.09865 1.69966 D86 -2.38381 -0.00511 -0.08079 -0.04276 -0.12386 -2.50767 D87 -0.25750 -0.00217 -0.08757 -0.01173 -0.09947 -0.35696 D88 -2.78315 0.00070 0.03508 -0.06770 -0.03303 -2.81618 D89 1.48374 0.00014 0.03343 -0.07746 -0.04447 1.43928 D90 1.36614 -0.00049 0.03276 -0.09742 -0.06427 1.30186 D91 -0.65015 -0.00104 0.03111 -0.10718 -0.07571 -0.72586 D92 -0.74182 0.00019 0.03530 -0.06646 -0.03109 -0.77291 D93 -2.75811 -0.00037 0.03365 -0.07621 -0.04253 -2.80064 D94 0.90936 0.00024 -0.01370 0.04300 0.02921 0.93858 D95 -1.32912 0.00001 -0.01525 0.04722 0.03182 -1.29730 D96 2.93564 0.00027 -0.01349 0.05134 0.03782 2.97346 D97 1.21020 0.00012 0.00942 -0.00084 0.00845 1.21865 D98 -2.85913 -0.00050 0.00920 0.00010 0.00922 -2.84991 D99 -0.83426 0.00029 0.00898 -0.00419 0.00475 -0.82951 D100 -2.89807 -0.00126 0.01209 0.01340 0.02542 -2.87266 D101 -0.68422 -0.00188 0.01187 0.01434 0.02619 -0.65803 D102 1.34065 -0.00109 0.01166 0.01005 0.02172 1.36237 D103 -0.81177 0.00018 0.01090 0.01415 0.02502 -0.78675 D104 1.40208 -0.00044 0.01068 0.01509 0.02579 1.42787 D105 -2.85623 0.00035 0.01046 0.01080 0.02132 -2.83491 D106 2.49778 -0.00013 -0.00702 0.08604 0.07895 2.57673 D107 0.36103 -0.00048 -0.00724 0.07620 0.06901 0.43005 D108 -1.72178 -0.00068 -0.00811 0.07102 0.06291 -1.65886 D109 0.97891 0.00064 -0.00953 -0.07074 -0.08019 0.89871 D110 -1.13599 0.00082 -0.00596 -0.06998 -0.07583 -1.21182 D111 3.09945 -0.00116 -0.00537 -0.09152 -0.09679 3.00266 D112 -1.04022 -0.00018 -0.00077 0.05726 0.05640 -0.98382 D113 1.12212 -0.00024 -0.00093 0.06266 0.06184 1.18396 D114 -3.07390 -0.00034 -0.00053 0.06019 0.05988 -3.01402 D115 1.06311 -0.00029 0.00222 0.04069 0.04255 1.10566 D116 -3.05773 -0.00036 0.00205 0.04609 0.04798 -3.00974 D117 -0.97056 -0.00045 0.00245 0.04362 0.04603 -0.92454 D118 3.08189 -0.00096 0.00434 0.05177 0.05572 3.13761 D119 -1.03895 -0.00103 0.00418 0.05716 0.06115 -0.97780 D120 1.04822 -0.00112 0.00458 0.05470 0.05919 1.10741 D121 -0.14754 0.00002 0.00635 0.00425 0.01055 -0.13699 D122 1.94087 0.00023 0.00695 0.00091 0.00785 1.94872 D123 -2.20876 0.00018 0.00677 0.00004 0.00682 -2.20194 D124 2.10080 -0.00047 0.00693 -0.01110 -0.00421 2.09659 D125 -2.09397 -0.00025 0.00753 -0.01444 -0.00691 -2.10088 D126 0.03959 -0.00031 0.00735 -0.01531 -0.00794 0.03164 D127 -2.13073 -0.00030 0.00527 -0.01332 -0.00807 -2.13879 D128 -0.04231 -0.00008 0.00587 -0.01666 -0.01077 -0.05308 D129 2.09124 -0.00014 0.00568 -0.01753 -0.01180 2.07944 D130 -1.07420 0.00029 -0.00553 0.07262 0.06698 -1.00722 D131 1.05963 0.00031 -0.00663 0.06103 0.05428 1.11392 D132 3.09692 0.00032 -0.00530 0.07293 0.06753 -3.11874 D133 2.95965 -0.00007 -0.00780 0.08284 0.07513 3.03478 D134 -1.18970 -0.00005 -0.00890 0.07125 0.06243 -1.12727 D135 0.84758 -0.00003 -0.00757 0.08315 0.07567 0.92326 D136 0.90447 0.00000 -0.00637 0.08114 0.07479 0.97926 D137 3.03831 0.00002 -0.00747 0.06954 0.06209 3.10040 D138 -1.20759 0.00004 -0.00614 0.08145 0.07534 -1.13226 D139 -0.84042 0.00064 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-0.99401 -0.00054 0.00201 0.02440 0.02680 -0.96721 D158 -3.13216 -0.00028 -0.00122 0.00563 0.00432 -3.12784 D159 1.06294 0.00002 -0.00234 0.01576 0.01350 1.07644 D160 -3.10716 -0.00128 0.00728 0.01318 0.02077 -3.08640 D161 1.03787 -0.00102 0.00405 -0.00560 -0.00171 1.03616 D162 -1.05021 -0.00071 0.00294 0.00453 0.00747 -1.04274 D163 1.02637 -0.00059 0.00373 0.02499 0.02892 1.05530 D164 -1.11178 -0.00034 0.00050 0.00622 0.00645 -1.10533 D165 3.08333 -0.00003 -0.00061 0.01634 0.01562 3.09895 D166 -2.63994 -0.00069 0.01836 0.07386 0.09243 -2.54751 D167 -0.54289 0.00019 0.01358 0.07414 0.08751 -0.45538 D168 1.58893 -0.00046 0.01675 0.06702 0.08377 1.67270 D169 1.11030 -0.00002 -0.00247 0.00439 0.00203 1.11233 D170 -3.05368 -0.00009 -0.00249 -0.00720 -0.00980 -3.06348 D171 -1.02345 0.00013 -0.00271 0.00200 -0.00071 -1.02416 D172 3.00867 -0.00020 -0.00673 -0.04908 -0.05579 2.95288 D173 0.89394 -0.00031 -0.00521 -0.04132 -0.04652 0.84741 D174 -1.20123 0.00034 -0.00601 -0.03843 -0.04446 -1.24569 D175 -0.95792 -0.00124 -0.00070 0.05264 0.05222 -0.90570 D176 -3.02030 -0.00211 -0.00149 0.03894 0.03770 -2.98260 D177 1.12482 -0.00142 0.00032 0.05211 0.05262 1.17744 D178 -3.02067 -0.00003 0.00300 0.07111 0.07417 -2.94650 D179 1.20013 -0.00090 0.00222 0.05741 0.05966 1.25979 D180 -0.93793 -0.00020 0.00402 0.07058 0.07458 -0.86336 D181 1.12026 -0.00007 -0.00057 0.06667 0.06600 1.18626 D182 -0.94212 -0.00094 -0.00135 0.05297 0.05149 -0.89063 D183 -3.08019 -0.00024 0.00046 0.06615 0.06641 -3.01378 D184 1.24801 -0.00115 0.00341 0.02426 0.02801 1.27602 D185 -2.84617 -0.00169 0.00308 0.01992 0.02327 -2.82290 D186 -0.81650 -0.00062 0.00440 0.02856 0.03328 -0.78322 D187 -2.95239 0.00036 -0.00048 0.02489 0.02424 -2.92815 D188 -0.76338 -0.00019 -0.00081 0.02055 0.01950 -0.74388 D189 1.26629 0.00088 0.00052 0.02920 0.02951 1.29580 D190 -0.81169 -0.00001 0.00488 0.03157 0.03638 -0.77531 D191 1.37731 -0.00056 0.00454 0.02723 0.03164 1.40895 D192 -2.87620 0.00052 0.00587 0.03587 0.04165 -2.83455 D193 0.96864 -0.00035 0.00022 -0.07347 -0.07357 0.89507 D194 3.11191 -0.00042 0.00242 -0.06926 -0.06695 3.04496 D195 -1.11723 0.00008 -0.00069 -0.08762 -0.08827 -1.20550 D196 3.08633 -0.00046 0.00809 -0.03706 -0.02929 3.05704 D197 -1.05359 -0.00053 0.01028 -0.03285 -0.02267 -1.07626 D198 1.00046 -0.00003 0.00717 -0.05120 -0.04399 0.95647 D199 -1.07289 -0.00082 0.00565 -0.05570 -0.05017 -1.12306 D200 1.07038 -0.00088 0.00784 -0.05149 -0.04355 1.02683 D201 3.12443 -0.00039 0.00473 -0.06984 -0.06487 3.05956 D202 2.70635 0.00215 -0.04710 0.16868 0.12131 2.82766 D203 0.58554 0.00319 -0.05136 0.13966 0.08861 0.67415 D204 -1.52179 0.00269 -0.04789 0.15442 0.10650 -1.41528 D205 -1.53739 0.00073 -0.00750 0.07001 0.06211 -1.47528 D206 2.63221 0.00094 -0.01012 0.04980 0.04005 2.67226 D207 0.59209 0.00008 -0.00830 0.06939 0.06112 0.65321 D208 -2.84459 0.00095 0.02387 0.03485 0.05876 -2.78583 D209 1.40121 -0.00013 0.02328 0.02581 0.04909 1.45030 D210 1.31246 0.00029 0.02486 0.03350 0.05837 1.37083 D211 -0.72492 -0.00079 0.02427 0.02446 0.04870 -0.67623 D212 -0.78076 0.00023 0.02302 0.02838 0.05142 -0.72934 D213 -2.81814 -0.00085 0.02244 0.01934 0.04175 -2.77640 Item Value Threshold Converged? Maximum Force 0.012049 0.002500 NO RMS Force 0.001333 0.001667 YES Maximum Displacement 1.674857 0.010000 NO RMS Displacement 0.350749 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939344 1.246136 0.005073 2 6 0 -0.413752 0.518428 -0.049176 3 8 0 1.950561 0.552595 -0.732304 4 6 0 0.842654 2.622459 -0.676941 5 6 0 -1.536246 1.387567 0.577473 6 8 0 -0.264469 -0.695631 0.672268 7 6 0 2.692236 -0.371695 -0.008136 8 6 0 -0.235407 3.478429 -0.012019 9 7 0 2.121103 3.336898 -0.716209 10 8 0 -2.787871 0.689449 0.518335 11 6 0 -1.637203 2.830703 0.052077 12 8 0 3.540621 0.380648 0.885446 13 6 0 3.549012 -1.210095 -0.982917 14 6 0 -3.292717 0.397371 -0.750078 15 7 0 -2.591545 3.605951 0.862834 16 6 0 4.782599 -0.166752 1.302386 17 6 0 4.894079 -0.498616 -1.189324 18 8 0 2.904048 -1.469185 -2.206776 19 8 0 -2.953203 -0.930387 -1.091042 20 6 0 -4.828814 0.515587 -0.777421 21 6 0 5.683747 -0.603871 0.109728 22 6 0 4.602528 -1.281838 2.334691 23 7 0 5.554431 -1.037915 -2.386683 24 6 0 -3.314227 -1.873005 -0.079008 25 6 0 -5.365608 -0.419260 0.307273 26 8 0 -5.203612 1.863822 -0.612997 27 8 0 6.848404 0.208799 -0.033851 28 8 0 3.894554 -0.752542 3.440515 29 6 0 -4.842688 -1.847936 0.089328 30 6 0 -2.734610 -3.193909 -0.560665 31 8 0 -6.790478 -0.395359 0.350555 32 8 0 -5.294549 -2.607535 1.227368 33 7 0 -1.276936 -3.159376 -0.392073 34 1 0 1.256231 1.373089 1.051093 35 1 0 -0.596164 0.352534 -1.120637 36 1 0 0.556023 2.421344 -1.719984 37 1 0 -1.330683 1.411658 1.653955 38 1 0 -0.617283 -1.456375 0.168208 39 1 0 2.030699 -1.000057 0.594392 40 1 0 0.069654 3.701102 1.024802 41 1 0 -0.287405 4.444704 -0.527962 42 1 0 2.824380 2.650821 -0.992155 43 1 0 2.372543 3.607481 0.236536 44 1 0 -2.053951 2.797595 -0.964925 45 1 0 3.733673 -2.177317 -0.473533 46 1 0 -2.849411 1.046753 -1.514534 47 1 0 -2.886665 4.432999 0.349045 48 1 0 -2.126426 3.945256 1.704345 49 1 0 5.288265 0.661446 1.813885 50 1 0 4.709002 0.562944 -1.393873 51 1 0 3.635029 -1.496387 -2.858678 52 1 0 -5.176526 0.148114 -1.756719 53 1 0 5.987840 -1.658531 0.239306 54 1 0 4.057786 -2.126895 1.879566 55 1 0 5.600599 -1.650982 2.637508 56 1 0 6.369190 -0.461821 -2.591116 57 1 0 5.916557 -1.974476 -2.196988 58 1 0 -2.840805 -1.600301 0.871120 59 1 0 -4.960362 -0.043899 1.258330 60 1 0 -6.034784 1.884111 -0.111997 61 1 0 7.400559 0.099217 0.756089 62 1 0 3.630488 -1.487971 4.012539 63 1 0 -5.320194 -2.247019 -0.820686 64 1 0 -3.235684 -4.019566 -0.024252 65 1 0 -2.961677 -3.303150 -1.626842 66 1 0 -7.040031 -1.200932 0.835971 67 1 0 -5.377697 -3.535716 0.962479 68 1 0 -0.826214 -3.850393 -0.988288 69 1 0 -1.027535 -3.403881 0.564736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2237328 0.0637880 0.0572289 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4047.4386583499 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90228709 A.U. after 12 cycles Convg = 0.5259D-08 -V/T = 2.0087 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015941255 RMS 0.002574630 Step number 33 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.14D+00 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- -2.13005 0.00017 0.00207 0.00241 0.00269 Eigenvalues --- 0.00435 0.00466 0.00506 0.00544 0.00636 Eigenvalues --- 0.00687 0.00734 0.00766 0.00789 0.00879 Eigenvalues --- 0.00969 0.01009 0.01109 0.01271 0.01300 Eigenvalues --- 0.01373 0.01384 0.01481 0.01629 0.01822 Eigenvalues --- 0.01932 0.02381 0.02788 0.02944 0.03046 Eigenvalues --- 0.03339 0.03454 0.03603 0.03795 0.04095 Eigenvalues --- 0.04161 0.04208 0.04353 0.04407 0.04430 Eigenvalues --- 0.04448 0.04487 0.04544 0.04667 0.04703 Eigenvalues --- 0.04718 0.04794 0.04869 0.04910 0.04972 Eigenvalues --- 0.05076 0.05096 0.05151 0.05222 0.05249 Eigenvalues --- 0.05281 0.05320 0.05508 0.05587 0.05613 Eigenvalues --- 0.05698 0.05798 0.05819 0.05888 0.05991 Eigenvalues --- 0.06361 0.06398 0.06551 0.06674 0.06782 Eigenvalues --- 0.06868 0.07111 0.07169 0.07209 0.07372 Eigenvalues --- 0.07460 0.07954 0.08226 0.08617 0.08739 Eigenvalues --- 0.08912 0.09201 0.09351 0.09875 0.10326 Eigenvalues --- 0.10565 0.11090 0.11953 0.12238 0.12418 Eigenvalues --- 0.12646 0.12851 0.13544 0.13740 0.15008 Eigenvalues --- 0.15579 0.15770 0.15911 0.15950 0.15979 Eigenvalues --- 0.15998 0.16002 0.16017 0.16024 0.16034 Eigenvalues --- 0.16081 0.16096 0.16170 0.16204 0.16285 Eigenvalues --- 0.16571 0.16931 0.17227 0.17626 0.17777 Eigenvalues --- 0.17882 0.18214 0.19289 0.19508 0.19606 Eigenvalues --- 0.19889 0.20128 0.21083 0.21246 0.21804 Eigenvalues --- 0.22224 0.23084 0.23779 0.24519 0.25445 Eigenvalues --- 0.25740 0.26125 0.26424 0.26913 0.26975 Eigenvalues --- 0.27080 0.27210 0.27512 0.27632 0.27731 Eigenvalues --- 0.28174 0.28692 0.29104 0.31292 0.32188 Eigenvalues --- 0.32986 0.34026 0.34143 0.34198 0.34239 Eigenvalues --- 0.34274 0.34312 0.34340 0.34355 0.34391 Eigenvalues --- 0.34415 0.34429 0.34487 0.34501 0.34543 Eigenvalues --- 0.34586 0.34616 0.34696 0.34745 0.34983 Eigenvalues --- 0.35257 0.35413 0.35672 0.35828 0.35980 Eigenvalues --- 0.36880 0.36937 0.37290 0.37992 0.38366 Eigenvalues --- 0.38918 0.40032 0.40776 0.41265 0.41471 Eigenvalues --- 0.41950 0.42288 0.43171 0.43493 0.43909 Eigenvalues --- 0.43918 0.43956 0.44016 0.44068 0.44091 Eigenvalues --- 0.44199 0.44218 0.46983 0.48932 0.51369 Eigenvalues --- 0.51414 0.51475 0.51553 0.51621 0.51772 Eigenvalues --- 0.521581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.130047 Eigenvector: 1 R1 -0.12088 R2 -0.00076 R3 -0.01463 R4 0.00449 R5 -0.08043 R6 -0.09780 R7 0.09692 R8 -0.02488 R9 -0.01497 R10 -0.02263 R11 -0.01597 R12 0.09429 R13 -0.04389 R14 -0.02769 R15 -0.02964 R16 -0.00532 R17 0.03245 R18 0.03278 R19 0.01701 R20 0.00137 R21 -0.00036 R22 0.00298 R23 -0.00121 R24 0.11761 R25 0.00752 R26 -0.00731 R27 -0.02806 R28 -0.06192 R29 0.03806 R30 -0.02604 R31 -0.20049 R32 0.00955 R33 -0.03683 R34 0.00442 R35 0.00802 R36 -0.04377 R37 -0.03458 R38 -0.00107 R39 0.00687 R40 0.04519 R41 0.00324 R42 -0.01464 R43 -0.01670 R44 -0.07901 R45 0.09234 R46 -0.01406 R47 0.02329 R48 0.00277 R49 -0.00773 R50 0.01992 R51 0.01159 R52 0.00830 R53 0.00639 R54 -0.02277 R55 -0.02055 R56 0.00452 R57 -0.07922 R58 -0.07308 R59 0.00448 R60 -0.03637 R61 -0.00430 R62 -0.00799 R63 0.07920 R64 0.00171 R65 -0.00443 R66 0.02138 R67 0.02515 R68 0.06365 R69 -0.01542 R70 0.01538 R71 0.01668 A1 0.12247 A2 -0.07214 A3 -0.01985 A4 -0.08171 A5 -0.01085 A6 0.06025 A7 0.08869 A8 -0.17213 A9 -0.05835 A10 0.02649 A11 -0.01617 A12 0.12399 A13 -0.04377 A14 0.01451 A15 -0.05439 A16 -0.00776 A17 0.03719 A18 0.00392 A19 0.00545 A20 0.11679 A21 -0.01635 A22 -0.05393 A23 -0.11994 A24 0.00345 A25 0.07617 A26 0.03859 A27 0.01407 A28 -0.01517 A29 -0.00563 A30 0.00561 A31 -0.04146 A32 0.04131 A33 0.02296 A34 0.00369 A35 -0.01315 A36 -0.02273 A37 0.00767 A38 -0.00009 A39 -0.04234 A40 0.00277 A41 0.00828 A42 0.40898 A43 -0.04420 A44 0.04207 A45 -0.00147 A46 0.00913 A47 0.02754 A48 -0.03282 A49 0.01955 A50 -0.04770 A51 0.07576 A52 -0.00062 A53 -0.01406 A54 0.03207 A55 -0.04499 A56 -0.04784 A57 -0.08023 A58 0.09526 A59 0.07473 A60 0.06124 A61 -0.09760 A62 -0.02531 A63 0.00792 A64 -0.00680 A65 -0.02825 A66 0.00094 A67 0.01469 A68 0.03336 A69 -0.00273 A70 -0.01959 A71 0.02058 A72 -0.03230 A73 0.02237 A74 0.01241 A75 -0.00534 A76 -0.01660 A77 0.00458 A78 -0.01403 A79 -0.07686 A80 0.02154 A81 0.01919 A82 0.01412 A83 0.03502 A84 -0.01346 A85 0.00759 A86 -0.01657 A87 0.01115 A88 0.00591 A89 -0.00665 A90 -0.00133 A91 -0.00746 A92 0.00085 A93 -0.00117 A94 -0.00491 A95 0.00132 A96 0.01151 A97 -0.03113 A98 0.03415 A99 -0.01083 A100 -0.01987 A101 0.05486 A102 -0.02271 A103 -0.05724 A104 0.03198 A105 0.01250 A106 0.04889 A107 0.01607 A108 -0.04297 A109 -0.02184 A110 -0.02722 A111 0.02521 A112 0.06816 A113 0.00790 A114 0.01282 A115 -0.00367 A116 0.00579 A117 0.04269 A118 -0.02676 A119 -0.01516 A120 -0.00641 A121 0.04267 A122 -0.05024 A123 -0.00240 A124 0.01091 A125 -0.00888 A126 0.00696 A127 -0.11095 A128 0.04001 A129 -0.01554 A130 -0.01643 A131 -0.01082 D1 0.04170 D2 0.06547 D3 0.03404 D4 -0.03000 D5 -0.00623 D6 -0.03766 D7 -0.01483 D8 0.00894 D9 -0.02249 D10 0.00588 D11 0.07791 D12 0.05736 D13 -0.02805 D14 -0.00858 D15 -0.03583 D16 0.03167 D17 0.05113 D18 0.02388 D19 0.00383 D20 0.02329 D21 -0.00395 D22 -0.01153 D23 0.06391 D24 0.01670 D25 -0.15255 D26 -0.07711 D27 -0.12431 D28 0.01607 D29 0.09151 D30 0.04431 D31 0.07976 D32 0.06314 D33 -0.02775 D34 0.09243 D35 0.08598 D36 0.04808 D37 -0.00083 D38 -0.01197 D39 -0.01724 D40 0.03153 D41 0.02039 D42 0.01513 D43 0.00043 D44 -0.01071 D45 -0.01598 D46 -0.03303 D47 -0.02321 D48 -0.02589 D49 -0.01607 D50 0.00286 D51 0.01267 D52 -0.01798 D53 -0.04020 D54 -0.00368 D55 0.02535 D56 0.01514 D57 0.03236 D58 -0.01492 D59 -0.02513 D60 -0.00791 D61 0.00148 D62 -0.00873 D63 0.00849 D64 -0.00118 D65 -0.00803 D66 0.01965 D67 0.00678 D68 0.00750 D69 0.02041 D70 -0.00455 D71 -0.00383 D72 0.00908 D73 0.01658 D74 0.01730 D75 0.03021 D76 -0.02282 D77 0.00535 D78 -0.01192 D79 -0.02570 D80 0.00247 D81 -0.01480 D82 -0.01699 D83 0.01118 D84 -0.00609 D85 0.25277 D86 0.26557 D87 0.15020 D88 -0.01284 D89 0.00527 D90 0.00634 D91 0.02445 D92 -0.01142 D93 0.00670 D94 0.00265 D95 -0.02016 D96 -0.00587 D97 0.00694 D98 0.01498 D99 -0.01025 D100 0.05951 D101 0.06754 D102 0.04232 D103 0.01595 D104 0.02399 D105 -0.00124 D106 0.01339 D107 0.03027 D108 0.02830 D109 -0.11651 D110 -0.03624 D111 0.00661 D112 0.06111 D113 0.04247 D114 0.04986 D115 0.00199 D116 -0.01665 D117 -0.00926 D118 0.06487 D119 0.04624 D120 0.05363 D121 -0.00270 D122 -0.00073 D123 -0.00577 D124 0.00314 D125 0.00511 D126 0.00007 D127 -0.00352 D128 -0.00155 D129 -0.00659 D130 -0.00672 D131 -0.01687 D132 -0.00319 D133 0.00308 D134 -0.00707 D135 0.00661 D136 -0.00002 D137 -0.01016 D138 0.00352 D139 -0.03316 D140 -0.02120 D141 -0.01930 D142 -0.01565 D143 -0.00370 D144 -0.00179 D145 0.00161 D146 0.01357 D147 0.01547 D148 0.01347 D149 0.00149 D150 0.02403 D151 0.01205 D152 0.01279 D153 0.00080 D154 -0.01406 D155 -0.06084 D156 -0.02753 D157 0.04085 D158 0.02254 D159 0.00944 D160 0.05934 D161 0.04103 D162 0.02793 D163 0.04095 D164 0.02265 D165 0.00954 D166 0.05447 D167 -0.01922 D168 0.02619 D169 -0.00137 D170 0.00192 D171 -0.00340 D172 -0.00214 D173 0.00464 D174 -0.00751 D175 0.02434 D176 0.05733 D177 0.03108 D178 0.00406 D179 0.03706 D180 0.01080 D181 0.00377 D182 0.03676 D183 0.01050 D184 0.02191 D185 0.03053 D186 0.01007 D187 0.00276 D188 0.01139 D189 -0.00907 D190 0.01351 D191 0.02214 D192 0.00168 D193 0.01441 D194 0.00173 D195 -0.02624 D196 0.05451 D197 0.04183 D198 0.01386 D199 0.05477 D200 0.04208 D201 0.01411 D202 -0.06480 D203 -0.12373 D204 -0.09242 D205 -0.04194 D206 -0.02269 D207 0.01182 D208 -0.02424 D209 0.00876 D210 0.00149 D211 0.03449 D212 -0.00815 D213 0.02485 Cosine: 0.808 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.19682103 RMS(Int)= 0.00555085 Iteration 2 RMS(Cart)= 0.02998709 RMS(Int)= 0.00011325 Iteration 3 RMS(Cart)= 0.00033836 RMS(Int)= 0.00004994 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004994 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90512 0.00205 0.00000 0.00412 0.00412 2.90925 R2 2.70388 0.00493 0.00000 0.00208 0.00208 2.70597 R3 2.90843 0.00249 0.00000 0.00202 0.00203 2.91046 R4 2.07929 -0.00128 0.00000 -0.00104 -0.00104 2.07826 R5 2.93248 0.00120 0.00000 -0.00105 -0.00106 2.93142 R6 2.68362 -0.00589 0.00000 -0.00022 -0.00022 2.68339 R7 2.07769 -0.00093 0.00000 -0.00171 -0.00171 2.07597 R8 2.62449 0.00256 0.00000 -0.00020 -0.00020 2.62429 R9 2.88889 -0.00311 0.00000 -0.00150 -0.00149 2.88739 R10 2.76856 0.00156 0.00000 0.00074 0.00074 2.76930 R11 2.07917 0.00020 0.00000 0.00000 0.00000 2.07917 R12 2.71057 0.00813 0.00000 0.00605 0.00605 2.71662 R13 2.90851 0.00181 0.00000 0.00217 0.00216 2.91067 R14 2.07152 0.00078 0.00000 0.00270 0.00270 2.07422 R15 1.84893 0.00427 0.00000 0.00221 0.00221 1.85114 R16 2.72819 0.00065 0.00000 0.00103 0.00103 2.72922 R17 2.91972 0.00146 0.00000 0.00336 0.00336 2.92308 R18 2.06621 -0.00024 0.00000 0.00054 0.00054 2.06676 R19 2.92064 -0.00116 0.00000 -0.00204 -0.00205 2.91860 R20 2.08525 -0.00005 0.00000 -0.00020 -0.00020 2.08505 R21 2.07232 -0.00011 0.00000 -0.00023 -0.00023 2.07209 R22 1.92849 -0.00058 0.00000 -0.00030 -0.00030 1.92819 R23 1.93100 -0.00000 0.00000 -0.00021 -0.00021 1.93079 R24 2.63822 0.00375 0.00000 0.00450 0.00450 2.64271 R25 2.78317 -0.00353 0.00000 -0.00247 -0.00247 2.78070 R26 2.07790 -0.00204 0.00000 -0.00080 -0.00080 2.07709 R27 2.68314 0.00134 0.00000 -0.00008 -0.00008 2.68306 R28 2.90183 0.00040 0.00000 0.00194 0.00195 2.90377 R29 2.65971 -0.00118 0.00000 -0.00178 -0.00178 2.65793 R30 2.09503 0.00030 0.00000 0.00075 0.00075 2.09578 R31 2.66878 0.01115 0.00000 0.01209 0.01206 2.68084 R32 2.91184 -0.00060 0.00000 -0.00015 -0.00014 2.91170 R33 2.07234 -0.00232 0.00000 -0.00148 -0.00148 2.07086 R34 1.92259 0.00018 0.00000 0.00065 0.00065 1.92324 R35 1.92678 0.00044 0.00000 0.00043 0.00043 1.92721 R36 2.94311 0.00193 0.00000 0.00076 0.00076 2.94387 R37 2.89165 0.00158 0.00000 0.00155 0.00155 2.89320 R38 2.07289 -0.00050 0.00000 -0.00044 -0.00044 2.07244 R39 2.87970 0.00087 0.00000 0.00283 0.00283 2.88253 R40 2.77769 -0.00067 0.00000 -0.00097 -0.00097 2.77672 R41 2.07268 -0.00133 0.00000 -0.00102 -0.00102 2.07166 R42 1.85159 -0.00058 0.00000 -0.00020 -0.00020 1.85139 R43 2.70111 0.01100 0.00000 0.00806 0.00804 2.70915 R44 2.88989 -0.00376 0.00000 -0.00482 -0.00480 2.88509 R45 2.66260 0.00179 0.00000 0.00302 0.00302 2.66562 R46 2.08296 0.00001 0.00000 -0.00078 -0.00078 2.08218 R47 2.69740 -0.00029 0.00000 -0.00013 -0.00013 2.69726 R48 2.08862 0.00024 0.00000 -0.00017 -0.00017 2.08845 R49 2.67530 0.00036 0.00000 0.00067 0.00067 2.67597 R50 2.08556 -0.00088 0.00000 -0.00056 -0.00056 2.08500 R51 2.09078 -0.00076 0.00000 -0.00077 -0.00077 2.09001 R52 1.92484 -0.00010 0.00000 -0.00016 -0.00016 1.92469 R53 1.93110 0.00032 0.00000 0.00006 0.00006 1.93116 R54 2.90622 -0.00120 0.00000 -0.00305 -0.00306 2.90317 R55 2.87384 0.00621 0.00000 0.00633 0.00633 2.88017 R56 2.07116 -0.00011 0.00000 -0.00030 -0.00030 2.07086 R57 2.90432 -0.00201 0.00000 -0.00728 -0.00726 2.89706 R58 2.69424 -0.00317 0.00000 -0.00133 -0.00133 2.69290 R59 2.07838 0.00029 0.00000 0.00080 0.00080 2.07918 R60 1.83436 -0.00061 0.00000 0.00016 0.00016 1.83452 R61 1.83302 -0.00038 0.00000 -0.00013 -0.00013 1.83289 R62 1.83001 0.00007 0.00000 0.00012 0.00012 1.83013 R63 2.72298 -0.00220 0.00000 -0.00167 -0.00167 2.72131 R64 2.08334 -0.00040 0.00000 -0.00039 -0.00039 2.08294 R65 2.77374 0.00193 0.00000 0.00276 0.00276 2.77649 R66 2.08772 -0.00068 0.00000 -0.00055 -0.00055 2.08717 R67 2.07029 -0.00059 0.00000 -0.00107 -0.00107 2.06922 R68 1.83882 -0.00070 0.00000 -0.00080 -0.00080 1.83802 R69 1.83079 -0.00038 0.00000 -0.00026 -0.00026 1.83054 R70 1.92356 -0.00017 0.00000 0.00005 0.00005 1.92361 R71 1.92480 0.00159 0.00000 0.00127 0.00127 1.92607 A1 1.95456 -0.00453 0.00000 -0.01021 -0.01028 1.94428 A2 1.93090 0.00145 0.00000 0.00637 0.00635 1.93725 A3 1.91946 0.00071 0.00000 -0.00103 -0.00103 1.91844 A4 1.82295 0.00358 0.00000 0.01182 0.01188 1.83483 A5 1.92017 -0.00018 0.00000 -0.00362 -0.00366 1.91650 A6 1.91365 -0.00091 0.00000 -0.00279 -0.00278 1.91087 A7 1.93617 -0.00009 0.00000 0.00084 0.00083 1.93699 A8 1.86944 0.00622 0.00000 0.01206 0.01207 1.88151 A9 1.82538 0.00109 0.00000 0.01501 0.01506 1.84044 A10 1.92806 -0.00230 0.00000 0.00187 0.00179 1.92985 A11 1.93696 0.00009 0.00000 -0.00876 -0.00886 1.92810 A12 1.96441 -0.00455 0.00000 -0.01955 -0.01966 1.94475 A13 2.01672 0.00488 0.00000 0.00571 0.00571 2.02243 A14 1.93080 -0.00106 0.00000 -0.00567 -0.00568 1.92512 A15 1.97484 0.00320 0.00000 0.00793 0.00794 1.98278 A16 1.84730 0.00039 0.00000 0.00545 0.00541 1.85272 A17 1.93263 -0.00164 0.00000 -0.00288 -0.00288 1.92975 A18 1.90813 -0.00036 0.00000 -0.00348 -0.00346 1.90467 A19 1.86613 -0.00050 0.00000 -0.00116 -0.00120 1.86493 A20 1.91978 0.00644 0.00000 0.03015 0.03003 1.94981 A21 2.02056 -0.00367 0.00000 -0.01079 -0.01073 2.00984 A22 1.84754 0.00372 0.00000 0.00971 0.00954 1.85708 A23 1.96605 -0.00213 0.00000 -0.02136 -0.02125 1.94480 A24 1.78730 -0.00133 0.00000 0.00362 0.00322 1.79052 A25 1.90384 -0.00259 0.00000 -0.00848 -0.00848 1.89536 A26 1.94452 -0.01594 0.00000 -0.03064 -0.03064 1.91388 A27 1.86476 -0.00129 0.00000 -0.00725 -0.00725 1.85751 A28 1.90530 0.00124 0.00000 0.00244 0.00244 1.90774 A29 1.92485 -0.00010 0.00000 0.00066 0.00067 1.92551 A30 1.92561 -0.00074 0.00000 -0.00027 -0.00028 1.92533 A31 1.89014 0.00113 0.00000 0.00491 0.00492 1.89506 A32 1.95124 -0.00029 0.00000 -0.00080 -0.00080 1.95043 A33 2.00754 -0.00116 0.00000 -0.00304 -0.00301 2.00453 A34 1.90362 -0.00067 0.00000 -0.00185 -0.00186 1.90176 A35 1.89881 0.00096 0.00000 0.00161 0.00159 1.90041 A36 1.87166 0.00178 0.00000 0.00531 0.00528 1.87695 A37 1.92387 -0.00077 0.00000 -0.00288 -0.00288 1.92099 A38 1.85185 -0.00006 0.00000 0.00120 0.00121 1.85306 A39 1.85539 0.00244 0.00000 0.00481 0.00481 1.86020 A40 1.89533 -0.00057 0.00000 0.00002 0.00002 1.89535 A41 1.83440 -0.00057 0.00000 -0.00124 -0.00124 1.83316 A42 2.04297 0.00934 0.00000 0.01919 0.01919 2.06216 A43 1.92583 0.00394 0.00000 0.00800 0.00795 1.93378 A44 1.92639 -0.00473 0.00000 -0.00872 -0.00870 1.91768 A45 1.88847 0.00089 0.00000 0.00001 -0.00000 1.88846 A46 1.97137 0.00002 0.00000 0.00153 0.00155 1.97292 A47 1.89444 -0.00104 0.00000 -0.00009 -0.00008 1.89436 A48 1.85398 0.00090 0.00000 -0.00101 -0.00104 1.85294 A49 2.08848 0.00000 0.00000 -0.00248 -0.00250 2.08598 A50 1.89559 0.00150 0.00000 0.00207 0.00206 1.89765 A51 1.97620 -0.00380 0.00000 -0.01115 -0.01114 1.96505 A52 1.85032 0.00079 0.00000 0.00279 0.00281 1.85313 A53 1.94959 0.00140 0.00000 0.00219 0.00218 1.95178 A54 1.89662 -0.00205 0.00000 -0.00647 -0.00647 1.89014 A55 1.89152 0.00212 0.00000 0.01061 0.01063 1.90215 A56 1.90616 0.00308 0.00000 0.00298 0.00307 1.90923 A57 1.93967 0.00126 0.00000 -0.00483 -0.00478 1.93489 A58 1.94258 -0.00111 0.00000 0.00226 0.00220 1.94478 A59 1.88337 -0.00406 0.00000 0.00398 0.00374 1.88711 A60 1.86632 0.00203 0.00000 0.00066 0.00074 1.86706 A61 1.92323 -0.00122 0.00000 -0.00467 -0.00461 1.91862 A62 1.91544 -0.00065 0.00000 -0.00193 -0.00193 1.91351 A63 1.91125 -0.00043 0.00000 -0.00171 -0.00171 1.90953 A64 1.85313 0.00063 0.00000 0.00073 0.00073 1.85386 A65 1.97084 0.00067 0.00000 -0.00157 -0.00158 1.96926 A66 1.95639 0.00132 0.00000 0.00270 0.00271 1.95910 A67 1.82253 -0.00125 0.00000 -0.00359 -0.00359 1.81894 A68 1.96079 -0.00194 0.00000 -0.00096 -0.00095 1.95983 A69 1.87787 0.00020 0.00000 -0.00053 -0.00053 1.87734 A70 1.86488 0.00104 0.00000 0.00396 0.00396 1.86884 A71 1.88317 0.00027 0.00000 0.00115 0.00114 1.88431 A72 1.91030 0.00053 0.00000 0.00086 0.00087 1.91116 A73 1.90255 -0.00111 0.00000 -0.00432 -0.00432 1.89823 A74 2.02224 -0.00066 0.00000 -0.00447 -0.00447 2.01778 A75 1.88943 -0.00062 0.00000 -0.00034 -0.00034 1.88909 A76 1.85354 0.00150 0.00000 0.00693 0.00693 1.86048 A77 1.81500 0.00013 0.00000 0.00043 0.00043 1.81542 A78 1.96963 -0.00057 0.00000 0.00961 0.00935 1.97898 A79 1.86548 0.00424 0.00000 0.01059 0.01046 1.87594 A80 1.91402 -0.00115 0.00000 0.00431 0.00443 1.91845 A81 1.88038 -0.00123 0.00000 -0.00519 -0.00519 1.87519 A82 1.99194 -0.00179 0.00000 -0.00988 -0.00986 1.98208 A83 1.89193 -0.00136 0.00000 -0.00048 -0.00046 1.89147 A84 1.91641 0.00133 0.00000 0.00090 0.00086 1.91727 A85 1.91090 -0.00040 0.00000 0.00213 0.00211 1.91301 A86 1.97071 0.00097 0.00000 0.00178 0.00179 1.97250 A87 1.91478 -0.00051 0.00000 -0.00353 -0.00352 1.91125 A88 1.87312 -0.00061 0.00000 -0.00032 -0.00031 1.87281 A89 1.88433 0.00049 0.00000 -0.00161 -0.00161 1.88273 A90 1.90771 0.00005 0.00000 0.00148 0.00148 1.90919 A91 1.88952 -0.00033 0.00000 -0.00033 -0.00033 1.88919 A92 1.91544 0.00064 0.00000 0.00316 0.00315 1.91860 A93 1.89824 -0.00089 0.00000 -0.00394 -0.00394 1.89430 A94 1.94074 0.00063 0.00000 0.00262 0.00262 1.94336 A95 1.94129 0.00059 0.00000 0.00127 0.00127 1.94256 A96 1.87828 -0.00066 0.00000 -0.00287 -0.00287 1.87541 A97 1.89161 0.00252 0.00000 0.00520 0.00520 1.89681 A98 1.92223 -0.00155 0.00000 -0.00118 -0.00118 1.92105 A99 1.84643 -0.00013 0.00000 0.00176 0.00175 1.84818 A100 1.89418 -0.00169 0.00000 0.00058 0.00047 1.89465 A101 1.82584 0.00571 0.00000 0.01472 0.01478 1.84062 A102 1.91835 0.00085 0.00000 0.00651 0.00651 1.92487 A103 2.01265 -0.00511 0.00000 -0.00861 -0.00852 2.00413 A104 1.90747 -0.00045 0.00000 -0.01133 -0.01141 1.89606 A105 1.90292 0.00108 0.00000 -0.00004 -0.00023 1.90268 A106 1.92650 0.00074 0.00000 -0.00364 -0.00382 1.92267 A107 1.94130 -0.00382 0.00000 -0.01508 -0.01505 1.92626 A108 1.84978 0.00210 0.00000 0.01455 0.01460 1.86437 A109 1.93899 0.00013 0.00000 0.00028 0.00024 1.93923 A110 1.89074 0.00059 0.00000 0.00268 0.00266 1.89341 A111 1.91375 0.00046 0.00000 0.00233 0.00237 1.91611 A112 1.88389 -0.00119 0.00000 -0.00354 -0.00354 1.88035 A113 1.89465 -0.00065 0.00000 -0.00094 -0.00094 1.89371 A114 1.89002 -0.00037 0.00000 -0.00147 -0.00147 1.88855 A115 1.94854 0.00117 0.00000 -0.00908 -0.00933 1.93922 A116 1.97090 0.00041 0.00000 -0.00310 -0.00306 1.96784 A117 1.91157 -0.00156 0.00000 0.00476 0.00483 1.91640 A118 1.84558 -0.00187 0.00000 -0.00101 -0.00098 1.84460 A119 1.88198 0.00108 0.00000 0.00385 0.00393 1.88591 A120 1.90210 0.00085 0.00000 0.00494 0.00490 1.90700 A121 1.89831 0.00802 0.00000 0.01094 0.01093 1.90925 A122 1.89915 0.00127 0.00000 0.00526 0.00531 1.90446 A123 1.89214 -0.00364 0.00000 -0.00287 -0.00292 1.88922 A124 1.99571 -0.00731 0.00000 -0.01723 -0.01723 1.97847 A125 1.89648 0.00051 0.00000 0.00503 0.00500 1.90149 A126 1.87968 0.00108 0.00000 -0.00083 -0.00083 1.87885 A127 1.83131 0.00026 0.00000 0.00284 0.00284 1.83414 A128 1.89233 -0.00088 0.00000 -0.00174 -0.00174 1.89059 A129 1.93531 0.00208 0.00000 0.00324 0.00324 1.93855 A130 1.92348 -0.00352 0.00000 -0.00729 -0.00728 1.91619 A131 1.85338 0.00023 0.00000 -0.00087 -0.00087 1.85251 D1 -2.99707 -0.00293 0.00000 -0.01367 -0.01362 -3.01069 D2 1.18067 -0.00397 0.00000 -0.02400 -0.02396 1.15671 D3 -0.90769 -0.00223 0.00000 -0.01482 -0.01481 -0.92250 D4 -0.97120 -0.00036 0.00000 -0.00124 -0.00122 -0.97242 D5 -3.07664 -0.00140 0.00000 -0.01157 -0.01157 -3.08821 D6 1.11818 0.00034 0.00000 -0.00238 -0.00242 1.11576 D7 1.14538 -0.00008 0.00000 -0.00125 -0.00123 1.14415 D8 -0.96006 -0.00111 0.00000 -0.01159 -0.01158 -0.97163 D9 -3.04842 0.00062 0.00000 -0.00240 -0.00243 -3.05085 D10 -1.58505 -0.00114 0.00000 -0.02957 -0.02963 -1.61468 D11 2.60784 -0.00269 0.00000 -0.03908 -0.03904 2.56880 D12 0.55528 -0.00349 0.00000 -0.04052 -0.04050 0.51478 D13 1.01190 0.00057 0.00000 -0.00242 -0.00241 1.00950 D14 -3.09119 -0.00001 0.00000 -0.00467 -0.00469 -3.09587 D15 -1.05320 0.00134 0.00000 0.00155 0.00156 -1.05163 D16 3.11805 -0.00194 0.00000 -0.00424 -0.00420 3.11384 D17 -0.98504 -0.00252 0.00000 -0.00649 -0.00648 -0.99153 D18 1.05295 -0.00118 0.00000 -0.00028 -0.00024 1.05271 D19 -1.10812 -0.00066 0.00000 -0.00342 -0.00340 -1.11151 D20 1.07198 -0.00124 0.00000 -0.00567 -0.00568 1.06630 D21 3.10997 0.00010 0.00000 0.00054 0.00057 3.11054 D22 -3.13998 -0.00228 0.00000 -0.01339 -0.01352 3.12968 D23 0.89001 -0.00203 0.00000 -0.00175 -0.00176 0.88824 D24 -1.22121 0.00081 0.00000 0.00863 0.00870 -1.21251 D25 -1.06961 0.00393 0.00000 0.00335 0.00322 -1.06638 D26 2.96037 0.00418 0.00000 0.01499 0.01498 2.97536 D27 0.84916 0.00701 0.00000 0.02536 0.02545 0.87461 D28 1.12185 -0.00362 0.00000 -0.02706 -0.02716 1.09469 D29 -1.13135 -0.00337 0.00000 -0.01542 -0.01540 -1.14675 D30 3.04062 -0.00053 0.00000 -0.00505 -0.00493 3.03569 D31 -2.30509 0.00119 0.00000 -0.02534 -0.02524 -2.33033 D32 1.86751 -0.00121 0.00000 -0.03492 -0.03489 1.83262 D33 -0.30836 0.00381 0.00000 -0.01036 -0.01048 -0.31885 D34 -1.23907 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0.12025 -0.98189 D53 1.18034 0.01117 0.00000 0.11341 0.11330 1.29365 D54 -3.06028 0.00637 0.00000 0.09571 0.09565 -2.96463 D55 -0.79845 -0.00044 0.00000 -0.00773 -0.00773 -0.80618 D56 -2.98960 0.00011 0.00000 -0.00918 -0.00915 -2.99875 D57 1.27179 0.00110 0.00000 -0.00322 -0.00320 1.26859 D58 -3.02891 -0.00434 0.00000 -0.02117 -0.02121 -3.05011 D59 1.06313 -0.00380 0.00000 -0.02262 -0.02263 1.04050 D60 -0.95866 -0.00280 0.00000 -0.01666 -0.01668 -0.97534 D61 1.28218 0.00001 0.00000 -0.00868 -0.00872 1.27346 D62 -0.90897 0.00055 0.00000 -0.01013 -0.01015 -0.91911 D63 -2.93076 0.00155 0.00000 -0.00417 -0.00420 -2.93496 D64 -2.65060 -0.00054 0.00000 -0.00681 -0.00681 -2.65742 D65 -0.58148 -0.00022 0.00000 -0.00828 -0.00828 -0.58975 D66 1.55927 -0.00031 0.00000 -0.00624 -0.00623 1.55304 D67 1.55356 -0.00065 0.00000 -0.00203 -0.00202 1.55154 D68 -0.62269 -0.00091 0.00000 0.00145 0.00144 -0.62125 D69 -2.69427 -0.00189 0.00000 -0.00708 -0.00708 -2.70135 D70 -0.49061 0.00062 0.00000 0.00548 0.00549 -0.48513 D71 -2.66686 0.00036 0.00000 0.00895 0.00895 -2.65791 D72 1.54475 -0.00062 0.00000 0.00043 0.00043 1.54518 D73 -2.59514 -0.00011 0.00000 -0.00003 -0.00002 -2.59516 D74 1.51179 -0.00037 0.00000 0.00345 0.00344 1.51524 D75 -0.55978 -0.00135 0.00000 -0.00508 -0.00508 -0.56486 D76 0.83567 0.00245 0.00000 0.01176 0.01174 0.84740 D77 3.00111 -0.00074 0.00000 0.00755 0.00753 3.00864 D78 -1.23093 -0.00029 0.00000 0.00715 0.00713 -1.22380 D79 -1.28474 0.00274 0.00000 0.01219 0.01218 -1.27256 D80 0.88070 -0.00044 0.00000 0.00797 0.00798 0.88868 D81 2.93185 0.00001 0.00000 0.00757 0.00757 2.93942 D82 2.98995 0.00224 0.00000 0.00931 0.00932 2.99927 D83 -1.12779 -0.00095 0.00000 0.00510 0.00511 -1.12267 D84 0.92336 -0.00050 0.00000 0.00470 0.00471 0.92807 D85 1.69966 0.00942 0.00000 0.09428 0.09440 1.79406 D86 -2.50767 0.00714 0.00000 0.09813 0.09803 -2.40963 D87 -0.35696 0.00567 0.00000 0.09025 0.09024 -0.26673 D88 -2.81618 0.00080 0.00000 -0.00406 -0.00408 -2.82026 D89 1.43928 0.00066 0.00000 -0.00286 -0.00288 1.43639 D90 1.30186 -0.00077 0.00000 -0.00902 -0.00900 1.29286 D91 -0.72586 -0.00091 0.00000 -0.00783 -0.00780 -0.73366 D92 -0.77291 -0.00009 0.00000 -0.00912 -0.00912 -0.78203 D93 -2.80064 -0.00023 0.00000 -0.00792 -0.00792 -2.80856 D94 0.93858 0.00015 0.00000 0.01064 0.01063 0.94920 D95 -1.29730 0.00112 0.00000 0.01098 0.01097 -1.28633 D96 2.97346 -0.00003 0.00000 0.00706 0.00706 2.98052 D97 1.21865 -0.00069 0.00000 -0.00738 -0.00738 1.21127 D98 -2.84991 -0.00098 0.00000 -0.01162 -0.01162 -2.86153 D99 -0.82951 0.00049 0.00000 -0.00526 -0.00527 -0.83477 D100 -2.87266 -0.00349 0.00000 -0.01864 -0.01864 -2.89130 D101 -0.65803 -0.00378 0.00000 -0.02289 -0.02289 -0.68092 D102 1.36237 -0.00231 0.00000 -0.01653 -0.01653 1.34584 D103 -0.78675 -0.00133 0.00000 -0.00835 -0.00835 -0.79511 D104 1.42787 -0.00162 0.00000 -0.01259 -0.01259 1.41528 D105 -2.83491 -0.00015 0.00000 -0.00624 -0.00624 -2.84115 D106 2.57673 -0.00163 0.00000 -0.02094 -0.02092 2.55581 D107 0.43005 -0.00183 0.00000 -0.01697 -0.01696 0.41309 D108 -1.65886 -0.00153 0.00000 -0.01718 -0.01720 -1.67606 D109 0.89871 0.00444 0.00000 0.03762 0.03763 0.93634 D110 -1.21182 0.00355 0.00000 0.03933 0.03936 -1.17246 D111 3.00266 0.00603 0.00000 0.04238 0.04243 3.04508 D112 -0.98382 -0.00286 0.00000 -0.02904 -0.02906 -1.01288 D113 1.18396 -0.00305 0.00000 -0.03174 -0.03170 1.15226 D114 -3.01402 -0.00282 0.00000 -0.03127 -0.03122 -3.04524 D115 1.10566 -0.00090 0.00000 -0.02574 -0.02579 1.07987 D116 -3.00974 -0.00108 0.00000 -0.02845 -0.02844 -3.03818 D117 -0.92454 -0.00085 0.00000 -0.02797 -0.02796 -0.95249 D118 3.13761 -0.00145 0.00000 -0.02522 -0.02529 3.11232 D119 -0.97780 -0.00164 0.00000 -0.02792 -0.02794 -1.00573 D120 1.10741 -0.00141 0.00000 -0.02745 -0.02746 1.07995 D121 -0.13699 -0.00033 0.00000 -0.00992 -0.00993 -0.14692 D122 1.94872 -0.00074 0.00000 -0.00771 -0.00771 1.94101 D123 -2.20194 -0.00038 0.00000 -0.00714 -0.00714 -2.20907 D124 2.09659 0.00040 0.00000 -0.00835 -0.00836 2.08823 D125 -2.10088 -0.00001 0.00000 -0.00614 -0.00614 -2.10702 D126 0.03164 0.00035 0.00000 -0.00557 -0.00557 0.02608 D127 -2.13879 0.00070 0.00000 -0.00439 -0.00440 -2.14319 D128 -0.05308 0.00028 0.00000 -0.00218 -0.00218 -0.05526 D129 2.07944 0.00065 0.00000 -0.00161 -0.00161 2.07784 D130 -1.00722 -0.00033 0.00000 -0.00840 -0.00841 -1.01563 D131 1.11392 0.00062 0.00000 -0.00348 -0.00348 1.11043 D132 -3.11874 -0.00032 0.00000 -0.00743 -0.00744 -3.12617 D133 3.03478 -0.00073 0.00000 -0.00773 -0.00772 3.02705 D134 -1.12727 0.00022 0.00000 -0.00281 -0.00280 -1.13007 D135 0.92326 -0.00072 0.00000 -0.00676 -0.00675 0.91651 D136 0.97926 -0.00054 0.00000 -0.00902 -0.00902 0.97025 D137 3.10040 0.00041 0.00000 -0.00409 -0.00409 3.09631 D138 -1.13226 -0.00053 0.00000 -0.00804 -0.00804 -1.14030 D139 -0.86450 0.00119 0.00000 0.00865 0.00865 -0.85584 D140 -3.00928 0.00063 0.00000 0.00539 0.00540 -3.00388 D141 1.21930 0.00064 0.00000 0.00467 0.00467 1.22397 D142 -3.01227 0.00075 0.00000 0.00974 0.00975 -3.00252 D143 1.12614 0.00018 0.00000 0.00649 0.00649 1.13263 D144 -0.92847 0.00019 0.00000 0.00576 0.00576 -0.92271 D145 1.19212 -0.00030 0.00000 0.00398 0.00398 1.19610 D146 -0.95266 -0.00087 0.00000 0.00073 0.00072 -0.95194 D147 -3.00726 -0.00086 0.00000 -0.00000 -0.00001 -3.00727 D148 2.99090 -0.00099 0.00000 -0.01010 -0.01010 2.98080 D149 -1.28000 -0.00057 0.00000 -0.00572 -0.00571 -1.28571 D150 -1.15883 -0.00068 0.00000 -0.01113 -0.01113 -1.16995 D151 0.85346 -0.00026 0.00000 -0.00674 -0.00674 0.84672 D152 0.93951 -0.00078 0.00000 -0.00927 -0.00928 0.93023 D153 2.95180 -0.00036 0.00000 -0.00489 -0.00489 2.94691 D154 1.09001 -0.00039 0.00000 -0.00753 -0.00774 1.08227 D155 -3.03588 -0.00406 0.00000 -0.00892 -0.00902 -3.04490 D156 -0.99515 0.00068 0.00000 0.00206 0.00203 -0.99312 D157 -0.96721 -0.00275 0.00000 -0.01282 -0.01272 -0.97993 D158 -3.12784 -0.00074 0.00000 0.00009 0.00007 -3.12777 D159 1.07644 -0.00049 0.00000 -0.00330 -0.00326 1.07318 D160 -3.08640 -0.00319 0.00000 -0.01958 -0.01948 -3.10588 D161 1.03616 -0.00118 0.00000 -0.00667 -0.00669 1.02947 D162 -1.04274 -0.00092 0.00000 -0.01006 -0.01002 -1.05277 D163 1.05530 -0.00267 0.00000 -0.01364 -0.01358 1.04172 D164 -1.10533 -0.00066 0.00000 -0.00073 -0.00079 -1.10612 D165 3.09895 -0.00041 0.00000 -0.00412 -0.00412 3.09483 D166 -2.54751 -0.00208 0.00000 -0.01166 -0.01160 -2.55912 D167 -0.45538 0.00135 0.00000 -0.00156 -0.00162 -0.45700 D168 1.67270 -0.00069 0.00000 -0.00846 -0.00845 1.66425 D169 1.11233 0.00017 0.00000 0.00089 0.00090 1.11323 D170 -3.06348 -0.00015 0.00000 0.00443 0.00442 -3.05905 D171 -1.02416 0.00012 0.00000 0.00313 0.00313 -1.02103 D172 2.95288 0.00072 0.00000 0.00792 0.00792 2.96080 D173 0.84741 -0.00024 0.00000 0.00262 0.00262 0.85003 D174 -1.24569 -0.00023 0.00000 0.00363 0.00363 -1.24206 D175 -0.90570 -0.00116 0.00000 -0.02466 -0.02461 -0.93031 D176 -2.98260 0.00014 0.00000 -0.01483 -0.01480 -2.99739 D177 1.17744 -0.00010 0.00000 -0.02247 -0.02246 1.15499 D178 -2.94650 -0.00405 0.00000 -0.03841 -0.03837 -2.98486 D179 1.25979 -0.00275 0.00000 -0.02858 -0.02856 1.23123 D180 -0.86336 -0.00299 0.00000 -0.03622 -0.03622 -0.89957 D181 1.18626 -0.00140 0.00000 -0.02308 -0.02313 1.16313 D182 -0.89063 -0.00010 0.00000 -0.01326 -0.01333 -0.90396 D183 -3.01378 -0.00035 0.00000 -0.02089 -0.02099 -3.03476 D184 1.27602 0.00566 0.00000 0.04589 0.04595 1.32197 D185 -2.82290 0.00266 0.00000 0.03510 0.03518 -2.78772 D186 -0.78322 0.00263 0.00000 0.03540 0.03547 -0.74775 D187 -2.92815 0.00461 0.00000 0.05189 0.05183 -2.87632 D188 -0.74388 0.00161 0.00000 0.04110 0.04106 -0.70283 D189 1.29580 0.00158 0.00000 0.04140 0.04135 1.33715 D190 -0.77531 0.00117 0.00000 0.03064 0.03060 -0.74471 D191 1.40895 -0.00183 0.00000 0.01984 0.01983 1.42878 D192 -2.83455 -0.00186 0.00000 0.02015 0.02012 -2.81443 D193 0.89507 0.00189 0.00000 0.03182 0.03176 0.92683 D194 3.04496 0.00186 0.00000 0.02192 0.02189 3.06685 D195 -1.20550 0.00242 0.00000 0.02894 0.02893 -1.17657 D196 3.05704 -0.00239 0.00000 0.01006 0.01002 3.06706 D197 -1.07626 -0.00242 0.00000 0.00016 0.00015 -1.07611 D198 0.95647 -0.00187 0.00000 0.00718 0.00719 0.96366 D199 -1.12306 -0.00136 0.00000 0.01483 0.01482 -1.10823 D200 1.02683 -0.00140 0.00000 0.00493 0.00495 1.03178 D201 3.05956 -0.00084 0.00000 0.01195 0.01199 3.07155 D202 2.82766 0.00124 0.00000 0.03060 0.03058 2.85824 D203 0.67415 0.00293 0.00000 0.04592 0.04593 0.72009 D204 -1.41528 0.00182 0.00000 0.04090 0.04092 -1.37437 D205 -1.47528 0.00069 0.00000 -0.00852 -0.00861 -1.48388 D206 2.67226 0.00026 0.00000 0.00531 0.00541 2.67767 D207 0.65321 -0.00043 0.00000 -0.00099 -0.00100 0.65221 D208 -2.78583 0.00177 0.00000 0.01128 0.01123 -2.77460 D209 1.45030 0.00239 0.00000 0.01488 0.01484 1.46514 D210 1.37083 -0.00085 0.00000 0.00808 0.00811 1.37893 D211 -0.67623 -0.00023 0.00000 0.01168 0.01171 -0.66452 D212 -0.72934 0.00220 0.00000 0.01681 0.01682 -0.71252 D213 -2.77640 0.00283 0.00000 0.02041 0.02043 -2.75597 Item Value Threshold Converged? Maximum Force 0.015941 0.002500 NO RMS Force 0.002575 0.001667 NO Maximum Displacement 1.240926 0.010000 NO RMS Displacement 0.222542 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012374 1.201314 0.048064 2 6 0 -0.341394 0.477189 -0.066128 3 8 0 2.024769 0.540360 -0.719163 4 6 0 0.928646 2.623402 -0.537352 5 6 0 -1.469648 1.298838 0.610836 6 8 0 -0.208022 -0.793020 0.554481 7 6 0 2.781840 -0.403769 -0.037998 8 6 0 -0.155860 3.427990 0.177557 9 7 0 2.204463 3.343990 -0.513195 10 8 0 -2.744580 0.644014 0.499615 11 6 0 -1.555213 2.774418 0.177550 12 8 0 3.636502 0.331837 0.864371 13 6 0 3.633318 -1.204287 -1.051324 14 6 0 -3.209652 0.317971 -0.778315 15 7 0 -2.524479 3.488779 1.023406 16 6 0 4.885675 -0.220959 1.251489 17 6 0 4.972084 -0.477652 -1.253519 18 8 0 2.964371 -1.416922 -2.270170 19 8 0 -3.022215 -1.069346 -1.008002 20 6 0 -4.713422 0.626759 -0.910273 21 6 0 5.777950 -0.609063 0.034916 22 6 0 4.726077 -1.374079 2.245899 23 7 0 5.627220 -0.985028 -2.466957 24 6 0 -3.597363 -1.897673 0.010989 25 6 0 -5.441945 -0.171488 0.168123 26 8 0 -4.927721 2.018263 -0.823402 27 8 0 6.931014 0.221475 -0.098954 28 8 0 4.034484 -0.887418 3.381724 29 6 0 -5.115508 -1.663237 0.032481 30 6 0 -3.174339 -3.320399 -0.335188 31 8 0 -6.846540 0.055734 0.089549 32 8 0 -5.762559 -2.306310 1.146722 33 7 0 -1.763099 -3.511342 0.026284 34 1 0 1.320153 1.256195 1.102458 35 1 0 -0.530964 0.379376 -1.143777 36 1 0 0.650217 2.503133 -1.594973 37 1 0 -1.275032 1.261764 1.690438 38 1 0 -0.591847 -1.484261 -0.023827 39 1 0 2.132902 -1.057388 0.551746 40 1 0 0.142135 3.575782 1.229584 41 1 0 -0.207851 4.428290 -0.268556 42 1 0 2.915678 2.687797 -0.836769 43 1 0 2.448776 3.541432 0.459049 44 1 0 -1.957193 2.809259 -0.844864 45 1 0 3.837892 -2.185253 -0.576119 46 1 0 -2.649542 0.849537 -1.555878 47 1 0 -2.808151 4.351752 0.564498 48 1 0 -2.074187 3.764803 1.895825 49 1 0 5.388398 0.595768 1.783424 50 1 0 4.773074 0.586411 -1.426685 51 1 0 3.679372 -1.398100 -2.939690 52 1 0 -5.040929 0.258547 -1.895775 53 1 0 6.094489 -1.663558 0.130926 54 1 0 4.181445 -2.207730 1.770763 55 1 0 5.731645 -1.746418 2.516827 56 1 0 6.431107 -0.395116 -2.674588 57 1 0 6.002687 -1.920305 -2.297792 58 1 0 -3.188111 -1.632254 0.992291 59 1 0 -5.061137 0.182152 1.137910 60 1 0 -5.784090 2.159005 -0.388370 61 1 0 7.494588 0.093547 0.680003 62 1 0 3.788958 -1.644316 3.933760 63 1 0 -5.562808 -2.026766 -0.907048 64 1 0 -3.854735 -4.032006 0.165366 65 1 0 -3.286355 -3.458039 -1.415697 66 1 0 -7.248588 -0.662486 0.607759 67 1 0 -5.952394 -3.223754 0.900559 68 1 0 -1.356817 -4.292253 -0.484884 69 1 0 -1.689246 -3.750335 1.014343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2241045 0.0614566 0.0552712 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4016.0363756908 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90520894 A.U. after 12 cycles Convg = 0.4337D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010785073 RMS 0.001757226 Step number 34 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.04D-01 RLast= 3.59D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -2.11971 0.00017 0.00208 0.00242 0.00268 Eigenvalues --- 0.00433 0.00467 0.00505 0.00554 0.00636 Eigenvalues --- 0.00686 0.00731 0.00765 0.00788 0.00874 Eigenvalues --- 0.00962 0.01016 0.01112 0.01271 0.01301 Eigenvalues --- 0.01373 0.01388 0.01486 0.01627 0.01852 Eigenvalues --- 0.01946 0.02370 0.02835 0.02954 0.03046 Eigenvalues --- 0.03322 0.03463 0.03616 0.03855 0.04152 Eigenvalues --- 0.04174 0.04271 0.04369 0.04404 0.04432 Eigenvalues --- 0.04446 0.04473 0.04550 0.04646 0.04676 Eigenvalues --- 0.04706 0.04803 0.04862 0.04908 0.04954 Eigenvalues --- 0.05057 0.05092 0.05171 0.05211 0.05267 Eigenvalues --- 0.05283 0.05351 0.05519 0.05594 0.05614 Eigenvalues --- 0.05675 0.05813 0.05873 0.05912 0.06001 Eigenvalues --- 0.06351 0.06445 0.06505 0.06703 0.06751 Eigenvalues --- 0.06882 0.07119 0.07187 0.07259 0.07390 Eigenvalues --- 0.07499 0.08053 0.08357 0.08625 0.08806 Eigenvalues --- 0.08913 0.09301 0.09336 0.10147 0.10317 Eigenvalues --- 0.10582 0.11089 0.12139 0.12325 0.12467 Eigenvalues --- 0.12677 0.13129 0.13638 0.14359 0.14843 Eigenvalues --- 0.15488 0.15690 0.15890 0.15951 0.15977 Eigenvalues --- 0.15998 0.16002 0.16013 0.16023 0.16027 Eigenvalues --- 0.16072 0.16117 0.16169 0.16203 0.16279 Eigenvalues --- 0.16628 0.16834 0.17004 0.17621 0.17806 Eigenvalues --- 0.18036 0.18210 0.18787 0.19498 0.19630 Eigenvalues --- 0.19990 0.20373 0.21222 0.21340 0.22067 Eigenvalues --- 0.22439 0.23056 0.23783 0.24580 0.25482 Eigenvalues --- 0.25789 0.26105 0.26399 0.26946 0.27016 Eigenvalues --- 0.27054 0.27205 0.27531 0.27630 0.27998 Eigenvalues --- 0.28154 0.28485 0.29304 0.31425 0.32241 Eigenvalues --- 0.32982 0.34025 0.34142 0.34196 0.34233 Eigenvalues --- 0.34282 0.34313 0.34343 0.34356 0.34392 Eigenvalues --- 0.34415 0.34427 0.34483 0.34497 0.34540 Eigenvalues --- 0.34588 0.34607 0.34696 0.34744 0.35045 Eigenvalues --- 0.35299 0.35388 0.35696 0.35816 0.36002 Eigenvalues --- 0.36844 0.36931 0.37275 0.38086 0.38780 Eigenvalues --- 0.39043 0.39874 0.40943 0.41276 0.41492 Eigenvalues --- 0.41958 0.42289 0.43152 0.43556 0.43909 Eigenvalues --- 0.43919 0.43956 0.44015 0.44073 0.44102 Eigenvalues --- 0.44200 0.44219 0.47785 0.48919 0.51375 Eigenvalues --- 0.51455 0.51477 0.51620 0.51736 0.51781 Eigenvalues --- 0.530351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.119709 Eigenvector: 1 R1 -0.12251 R2 -0.00050 R3 -0.01413 R4 0.00439 R5 -0.08350 R6 -0.09645 R7 0.09764 R8 -0.02470 R9 -0.01391 R10 -0.02279 R11 -0.01604 R12 0.09235 R13 -0.04470 R14 -0.02803 R15 -0.03127 R16 -0.00529 R17 0.03291 R18 0.03302 R19 0.01723 R20 0.00139 R21 -0.00037 R22 0.00298 R23 -0.00118 R24 0.11857 R25 0.00729 R26 -0.00747 R27 -0.02811 R28 -0.06255 R29 0.03809 R30 -0.02630 R31 -0.20304 R32 0.00866 R33 -0.03725 R34 0.00439 R35 0.00817 R36 -0.04381 R37 -0.03472 R38 -0.00114 R39 0.00710 R40 0.04523 R41 0.00311 R42 -0.01480 R43 -0.01924 R44 -0.07931 R45 0.09294 R46 -0.01403 R47 0.02329 R48 0.00288 R49 -0.00780 R50 0.01988 R51 0.01161 R52 0.00830 R53 0.00639 R54 -0.02220 R55 -0.02115 R56 0.00470 R57 -0.07904 R58 -0.07387 R59 0.00445 R60 -0.03675 R61 -0.00438 R62 -0.00802 R63 0.07944 R64 0.00159 R65 -0.00424 R66 0.02156 R67 0.02541 R68 0.06404 R69 -0.01555 R70 0.01549 R71 0.01630 A1 0.12328 A2 -0.07243 A3 -0.01970 A4 -0.08189 A5 -0.01040 A6 0.05972 A7 0.08894 A8 -0.17190 A9 -0.05897 A10 0.02523 A11 -0.01573 A12 0.12725 A13 -0.04392 A14 0.01430 A15 -0.05490 A16 -0.00721 A17 0.03746 A18 0.00397 A19 0.00581 A20 0.11243 A21 -0.01479 A22 -0.05498 A23 -0.11714 A24 0.00356 A25 0.07656 A26 0.04290 A27 0.01421 A28 -0.01555 A29 -0.00572 A30 0.00580 A31 -0.04181 A32 0.04160 A33 0.02261 A34 0.00340 A35 -0.01265 A36 -0.02222 A37 0.00742 A38 -0.00019 A39 -0.04227 A40 0.00267 A41 0.00828 A42 0.40893 A43 -0.04517 A44 0.04265 A45 -0.00167 A46 0.00973 A47 0.02767 A48 -0.03305 A49 0.01958 A50 -0.04805 A51 0.07603 A52 -0.00070 A53 -0.01422 A54 0.03238 A55 -0.04541 A56 -0.04781 A57 -0.08277 A58 0.09601 A59 0.07699 A60 0.05980 A61 -0.09698 A62 -0.02559 A63 0.00793 A64 -0.00683 A65 -0.02852 A66 0.00118 A67 0.01470 A68 0.03336 A69 -0.00270 A70 -0.01972 A71 0.02088 A72 -0.03268 A73 0.02249 A74 0.01261 A75 -0.00546 A76 -0.01668 A77 0.00465 A78 -0.01499 A79 -0.07900 A80 0.02192 A81 0.01965 A82 0.01537 A83 0.03533 A84 -0.01363 A85 0.00768 A86 -0.01652 A87 0.01113 A88 0.00576 A89 -0.00657 A90 -0.00136 A91 -0.00750 A92 0.00090 A93 -0.00123 A94 -0.00488 A95 0.00134 A96 0.01153 A97 -0.03113 A98 0.03423 A99 -0.01095 A100 -0.01904 A101 0.05391 A102 -0.02378 A103 -0.05623 A104 0.03224 A105 0.01187 A106 0.04890 A107 0.01611 A108 -0.04319 A109 -0.02092 A110 -0.02739 A111 0.02513 A112 0.06831 A113 0.00785 A114 0.01290 A115 -0.00379 A116 0.00568 A117 0.04271 A118 -0.02674 A119 -0.01522 A120 -0.00635 A121 0.04211 A122 -0.05080 A123 -0.00190 A124 0.01244 A125 -0.00988 A126 0.00688 A127 -0.11190 A128 0.04024 A129 -0.01695 A130 -0.01537 A131 -0.01071 D1 0.04069 D2 0.06610 D3 0.03424 D4 -0.02963 D5 -0.00422 D6 -0.03608 D7 -0.01536 D8 0.01005 D9 -0.02181 D10 0.00686 D11 0.07727 D12 0.05734 D13 -0.02785 D14 -0.00827 D15 -0.03594 D16 0.03132 D17 0.05090 D18 0.02323 D19 0.00410 D20 0.02368 D21 -0.00399 D22 -0.01148 D23 0.06415 D24 0.01580 D25 -0.15253 D26 -0.07690 D27 -0.12524 D28 0.01666 D29 0.09229 D30 0.04395 D31 0.07647 D32 0.06139 D33 -0.02632 D34 0.09283 D35 0.08620 D36 0.04823 D37 -0.00166 D38 -0.01259 D39 -0.01784 D40 0.03139 D41 0.02046 D42 0.01521 D43 0.00008 D44 -0.01085 D45 -0.01610 D46 -0.03304 D47 -0.02315 D48 -0.02606 D49 -0.01616 D50 0.00276 D51 0.01266 D52 -0.02051 D53 -0.04516 D54 -0.00589 D55 0.02597 D56 0.01485 D57 0.03225 D58 -0.01260 D59 -0.02372 D60 -0.00632 D61 0.00155 D62 -0.00957 D63 0.00783 D64 -0.00107 D65 -0.00827 D66 0.01968 D67 0.00680 D68 0.00755 D69 0.02053 D70 -0.00461 D71 -0.00385 D72 0.00913 D73 0.01655 D74 0.01730 D75 0.03028 D76 -0.02353 D77 0.00520 D78 -0.01189 D79 -0.02631 D80 0.00242 D81 -0.01467 D82 -0.01768 D83 0.01105 D84 -0.00604 D85 0.24852 D86 0.26238 D87 0.14654 D88 -0.01294 D89 0.00528 D90 0.00657 D91 0.02478 D92 -0.01150 D93 0.00672 D94 0.00259 D95 -0.02017 D96 -0.00589 D97 0.00697 D98 0.01522 D99 -0.01015 D100 0.05965 D101 0.06790 D102 0.04253 D103 0.01580 D104 0.02405 D105 -0.00132 D106 0.01310 D107 0.03036 D108 0.02878 D109 -0.11906 D110 -0.03691 D111 0.00467 D112 0.06166 D113 0.04295 D114 0.05062 D115 0.00202 D116 -0.01668 D117 -0.00902 D118 0.06429 D119 0.04559 D120 0.05325 D121 -0.00258 D122 -0.00074 D123 -0.00575 D124 0.00335 D125 0.00519 D126 0.00018 D127 -0.00340 D128 -0.00156 D129 -0.00657 D130 -0.00678 D131 -0.01695 D132 -0.00327 D133 0.00313 D134 -0.00704 D135 0.00664 D136 -0.00006 D137 -0.01023 D138 0.00345 D139 -0.03324 D140 -0.02132 D141 -0.01934 D142 -0.01556 D143 -0.00363 D144 -0.00166 D145 0.00171 D146 0.01363 D147 0.01561 D148 0.01324 D149 0.00129 D150 0.02415 D151 0.01220 D152 0.01292 D153 0.00097 D154 -0.01376 D155 -0.05972 D156 -0.02747 D157 0.04083 D158 0.02300 D159 0.00956 D160 0.05922 D161 0.04139 D162 0.02794 D163 0.04069 D164 0.02286 D165 0.00942 D166 0.05535 D167 -0.01991 D168 0.02636 D169 -0.00140 D170 0.00192 D171 -0.00339 D172 -0.00214 D173 0.00465 D174 -0.00758 D175 0.02493 D176 0.05777 D177 0.03123 D178 0.00500 D179 0.03784 D180 0.01130 D181 0.00393 D182 0.03677 D183 0.01024 D184 0.02014 D185 0.02980 D186 0.00924 D187 0.00096 D188 0.01063 D189 -0.00994 D190 0.01284 D191 0.02250 D192 0.00194 D193 0.01427 D194 0.00193 D195 -0.02628 D196 0.05436 D197 0.04203 D198 0.01381 D199 0.05476 D200 0.04242 D201 0.01421 D202 -0.06512 D203 -0.12419 D204 -0.09309 D205 -0.04203 D206 -0.02293 D207 0.01193 D208 -0.02481 D209 0.00802 D210 0.00131 D211 0.03414 D212 -0.00853 D213 0.02429 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.80311 0.19689 Cosine: 0.998 > 0.970 Length: 0.998 GDIIS step was calculated using 2 of the last 34 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.248 Iteration 1 RMS(Cart)= 0.10659915 RMS(Int)= 0.00180751 Iteration 2 RMS(Cart)= 0.00494516 RMS(Int)= 0.00005284 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00005267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005267 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90925 -0.00097 -0.00020 -0.01193 -0.01216 2.89709 R2 2.70597 0.00272 -0.00010 0.00808 0.00798 2.71395 R3 2.91046 0.00193 -0.00010 0.00506 0.00491 2.91537 R4 2.07826 -0.00089 0.00005 -0.00287 -0.00281 2.07544 R5 2.93142 -0.00634 0.00005 -0.01281 -0.01275 2.91867 R6 2.68339 0.00338 0.00001 -0.00318 -0.00317 2.68023 R7 2.07597 -0.00021 0.00008 0.00686 0.00694 2.08292 R8 2.62429 0.00196 0.00001 0.00409 0.00410 2.62839 R9 2.88739 0.00185 0.00007 -0.00175 -0.00168 2.88572 R10 2.76930 0.00060 -0.00004 0.00196 0.00193 2.77122 R11 2.07917 0.00019 -0.00000 -0.00076 -0.00076 2.07841 R12 2.71662 -0.00395 -0.00030 0.00470 0.00441 2.72102 R13 2.91067 0.00005 -0.00011 -0.00330 -0.00336 2.90731 R14 2.07422 -0.00007 -0.00013 -0.00225 -0.00238 2.07184 R15 1.85114 -0.00248 -0.00011 -0.00240 -0.00251 1.84863 R16 2.72922 0.00027 -0.00005 0.00139 0.00129 2.73051 R17 2.92308 0.00104 -0.00016 0.00432 0.00413 2.92721 R18 2.06676 -0.00003 -0.00003 0.00140 0.00137 2.06813 R19 2.91860 -0.00036 0.00010 -0.00165 -0.00153 2.91707 R20 2.08505 0.00001 0.00001 0.00026 0.00027 2.08532 R21 2.07209 -0.00008 0.00001 -0.00031 -0.00030 2.07179 R22 1.92819 -0.00029 0.00001 -0.00036 -0.00035 1.92784 R23 1.93079 0.00009 0.00001 0.00010 0.00011 1.93090 R24 2.64271 0.00201 -0.00022 0.00601 0.00579 2.64850 R25 2.78070 -0.00221 0.00012 -0.00402 -0.00390 2.77679 R26 2.07709 -0.00112 0.00004 -0.00342 -0.00339 2.07371 R27 2.68306 0.00101 0.00000 0.00124 0.00122 2.68428 R28 2.90377 -0.00033 -0.00010 -0.00287 -0.00295 2.90082 R29 2.65793 -0.00106 0.00009 -0.00106 -0.00097 2.65696 R30 2.09578 -0.00010 -0.00004 -0.00201 -0.00205 2.09373 R31 2.68084 0.00104 -0.00059 -0.00099 -0.00153 2.67931 R32 2.91170 -0.00207 0.00001 -0.00283 -0.00278 2.90892 R33 2.07086 -0.00133 0.00007 -0.00576 -0.00569 2.06517 R34 1.92324 -0.00006 -0.00003 0.00021 0.00018 1.92342 R35 1.92721 0.00049 -0.00002 0.00140 0.00137 1.92859 R36 2.94387 0.00164 -0.00004 0.00268 0.00267 2.94653 R37 2.89320 0.00091 -0.00008 -0.00039 -0.00047 2.89273 R38 2.07244 -0.00039 0.00002 -0.00110 -0.00107 2.07137 R39 2.88253 0.00090 -0.00014 0.00487 0.00478 2.88731 R40 2.77672 -0.00100 0.00005 -0.00074 -0.00069 2.77603 R41 2.07166 -0.00097 0.00005 -0.00264 -0.00259 2.06907 R42 1.85139 -0.00044 0.00001 -0.00136 -0.00135 1.85004 R43 2.70915 -0.00279 -0.00039 0.00885 0.00845 2.71759 R44 2.88509 -0.00056 0.00023 -0.00972 -0.00947 2.87562 R45 2.66562 0.00083 -0.00015 0.00671 0.00657 2.67219 R46 2.08218 0.00033 0.00004 -0.00022 -0.00018 2.08200 R47 2.69726 -0.00049 0.00001 -0.00029 -0.00029 2.69697 R48 2.08845 0.00033 0.00001 0.00128 0.00129 2.08973 R49 2.67597 0.00012 -0.00003 0.00009 0.00005 2.67603 R50 2.08500 -0.00081 0.00003 -0.00105 -0.00102 2.08399 R51 2.09001 -0.00047 0.00004 -0.00072 -0.00068 2.08933 R52 1.92469 -0.00019 0.00001 -0.00015 -0.00014 1.92454 R53 1.93116 0.00001 -0.00000 0.00020 0.00020 1.93136 R54 2.90317 0.00102 0.00015 -0.00141 -0.00131 2.90186 R55 2.88017 0.00132 -0.00031 0.00206 0.00175 2.88192 R56 2.07086 0.00035 0.00001 0.00106 0.00107 2.07193 R57 2.89706 0.00076 0.00035 -0.00562 -0.00532 2.89174 R58 2.69290 -0.00216 0.00007 -0.00924 -0.00918 2.68373 R59 2.07918 -0.00004 -0.00004 0.00013 0.00010 2.07928 R60 1.83452 -0.00070 -0.00001 -0.00258 -0.00259 1.83193 R61 1.83289 -0.00029 0.00001 -0.00061 -0.00061 1.83229 R62 1.83013 0.00009 -0.00001 -0.00016 -0.00016 1.82997 R63 2.72131 -0.00162 0.00008 -0.00142 -0.00134 2.71997 R64 2.08294 -0.00051 0.00002 -0.00139 -0.00137 2.08157 R65 2.77649 0.00153 -0.00013 0.00080 0.00066 2.77716 R66 2.08717 -0.00021 0.00003 0.00083 0.00085 2.08802 R67 2.06922 -0.00004 0.00005 0.00172 0.00177 2.07099 R68 1.83802 -0.00032 0.00004 0.00255 0.00259 1.84061 R69 1.83054 -0.00025 0.00001 -0.00144 -0.00143 1.82911 R70 1.92361 -0.00003 -0.00000 0.00024 0.00024 1.92385 R71 1.92607 -0.00073 -0.00006 0.00088 0.00082 1.92688 A1 1.94428 -0.00425 0.00050 -0.01628 -0.01577 1.92851 A2 1.93725 0.00125 -0.00031 0.00772 0.00717 1.94442 A3 1.91844 0.00074 0.00005 -0.00308 -0.00300 1.91544 A4 1.83483 0.00464 -0.00058 0.01220 0.01179 1.84662 A5 1.91650 0.00016 0.00018 -0.00143 -0.00141 1.91510 A6 1.91087 -0.00246 0.00014 0.00159 0.00178 1.91265 A7 1.93699 -0.00063 -0.00004 0.01835 0.01818 1.95517 A8 1.88151 0.00701 -0.00059 -0.00131 -0.00176 1.87974 A9 1.84044 0.00118 -0.00074 0.00037 -0.00033 1.84011 A10 1.92985 -0.00641 -0.00009 -0.01187 -0.01190 1.91794 A11 1.92810 0.00010 0.00043 -0.00784 -0.00745 1.92065 A12 1.94475 -0.00069 0.00096 0.00353 0.00441 1.94915 A13 2.02243 0.00244 -0.00028 0.00763 0.00735 2.02978 A14 1.92512 -0.00118 0.00028 -0.00053 -0.00046 1.92466 A15 1.98278 0.00156 -0.00039 0.00346 0.00320 1.98598 A16 1.85272 0.00079 -0.00026 0.00280 0.00254 1.85526 A17 1.92975 -0.00074 0.00014 -0.00229 -0.00209 1.92766 A18 1.90467 0.00008 0.00017 -0.00197 -0.00176 1.90291 A19 1.86493 -0.00045 0.00006 -0.00150 -0.00149 1.86344 A20 1.94981 -0.00967 -0.00147 -0.00787 -0.00934 1.94047 A21 2.00984 0.00246 0.00052 -0.00134 -0.00103 2.00881 A22 1.85708 0.00026 -0.00047 0.00385 0.00343 1.86051 A23 1.94480 0.00656 0.00104 -0.00718 -0.00614 1.93866 A24 1.79052 0.00154 -0.00016 0.00665 0.00652 1.79704 A25 1.89536 -0.00133 0.00041 0.00823 0.00866 1.90402 A26 1.91388 0.00364 0.00150 -0.00648 -0.00498 1.90890 A27 1.85751 -0.00053 0.00035 -0.00242 -0.00199 1.85552 A28 1.90774 0.00007 -0.00012 -0.00585 -0.00587 1.90187 A29 1.92551 0.00006 -0.00003 -0.00309 -0.00315 1.92236 A30 1.92533 -0.00015 0.00001 0.00469 0.00445 1.92978 A31 1.89506 0.00075 -0.00024 0.00063 0.00044 1.89550 A32 1.95043 -0.00021 0.00004 0.00571 0.00577 1.95620 A33 2.00453 -0.00198 0.00015 -0.00279 -0.00275 2.00178 A34 1.90176 -0.00030 0.00009 -0.00327 -0.00314 1.89862 A35 1.90041 0.00115 -0.00008 0.00295 0.00290 1.90331 A36 1.87695 0.00187 -0.00026 0.00442 0.00414 1.88109 A37 1.92099 -0.00039 0.00014 -0.00181 -0.00159 1.91941 A38 1.85306 -0.00023 -0.00006 0.00072 0.00065 1.85371 A39 1.86020 0.00195 -0.00023 0.00768 0.00745 1.86764 A40 1.89535 -0.00058 -0.00000 -0.00300 -0.00300 1.89235 A41 1.83316 -0.00047 0.00006 -0.00319 -0.00312 1.83004 A42 2.06216 -0.00397 -0.00094 0.03307 0.03213 2.09430 A43 1.93378 0.00005 -0.00039 -0.00491 -0.00541 1.92837 A44 1.91768 -0.00184 0.00043 -0.00768 -0.00721 1.91048 A45 1.88846 0.00042 0.00000 -0.00000 0.00003 1.88849 A46 1.97292 0.00200 -0.00008 0.00445 0.00437 1.97729 A47 1.89436 -0.00094 0.00000 0.01091 0.01094 1.90530 A48 1.85294 0.00028 0.00005 -0.00246 -0.00248 1.85045 A49 2.08598 -0.00010 0.00012 0.01114 0.01094 2.09692 A50 1.89765 0.00083 -0.00010 -0.00228 -0.00251 1.89514 A51 1.96505 -0.00210 0.00054 -0.00742 -0.00680 1.95826 A52 1.85313 0.00070 -0.00014 0.00961 0.00948 1.86261 A53 1.95178 0.00064 -0.00011 0.00403 0.00397 1.95574 A54 1.89014 -0.00114 0.00032 -0.00461 -0.00428 1.88587 A55 1.90215 0.00108 -0.00052 0.00097 0.00045 1.90259 A56 1.90923 0.00302 -0.00015 0.00655 0.00643 1.91566 A57 1.93489 -0.00382 0.00023 -0.01685 -0.01661 1.91828 A58 1.94478 0.00133 -0.00011 0.01713 0.01694 1.96172 A59 1.88711 0.00151 -0.00018 0.00858 0.00840 1.89550 A60 1.86706 -0.00472 -0.00004 -0.00546 -0.00551 1.86155 A61 1.91862 0.00270 0.00023 -0.00955 -0.00928 1.90934 A62 1.91351 -0.00048 0.00009 -0.00548 -0.00539 1.90813 A63 1.90953 -0.00026 0.00008 -0.00072 -0.00064 1.90889 A64 1.85386 0.00041 -0.00004 -0.00137 -0.00142 1.85244 A65 1.96926 0.00012 0.00008 0.00295 0.00289 1.97215 A66 1.95910 0.00125 -0.00013 0.00763 0.00754 1.96664 A67 1.81894 -0.00088 0.00018 -0.00889 -0.00868 1.81025 A68 1.95983 -0.00135 0.00005 -0.00170 -0.00165 1.95819 A69 1.87734 0.00035 0.00003 -0.00187 -0.00181 1.87552 A70 1.86884 0.00054 -0.00019 0.00073 0.00052 1.86936 A71 1.88431 0.00015 -0.00006 0.00077 0.00066 1.88497 A72 1.91116 -0.00021 -0.00004 -0.00231 -0.00232 1.90884 A73 1.89823 -0.00058 0.00021 -0.00179 -0.00157 1.89665 A74 2.01778 0.00021 0.00022 0.00008 0.00034 2.01812 A75 1.88909 -0.00049 0.00002 -0.00119 -0.00118 1.88791 A76 1.86048 0.00086 -0.00034 0.00429 0.00394 1.86442 A77 1.81542 0.00016 -0.00002 0.00168 0.00166 1.81709 A78 1.97898 -0.00099 -0.00046 -0.00466 -0.00528 1.97370 A79 1.87594 -0.00135 -0.00051 -0.00366 -0.00423 1.87171 A80 1.91845 0.00076 -0.00022 -0.00414 -0.00433 1.91412 A81 1.87519 -0.00008 0.00025 -0.00078 -0.00052 1.87467 A82 1.98208 0.00048 0.00048 -0.00124 -0.00076 1.98132 A83 1.89147 0.00021 0.00002 0.00322 0.00324 1.89471 A84 1.91727 -0.00007 -0.00004 0.00647 0.00642 1.92369 A85 1.91301 -0.00008 -0.00010 0.00653 0.00633 1.91935 A86 1.97250 0.00067 -0.00009 0.00098 0.00093 1.97343 A87 1.91125 -0.00038 0.00017 -0.00297 -0.00277 1.90848 A88 1.87281 -0.00057 0.00002 -0.00295 -0.00290 1.86990 A89 1.88273 0.00029 0.00008 -0.00242 -0.00231 1.88041 A90 1.90919 0.00006 -0.00007 0.00069 0.00060 1.90979 A91 1.88919 -0.00014 0.00002 -0.00096 -0.00095 1.88824 A92 1.91860 0.00031 -0.00015 0.00267 0.00251 1.92111 A93 1.89430 -0.00051 0.00019 -0.00648 -0.00629 1.88801 A94 1.94336 0.00040 -0.00013 0.00461 0.00447 1.94783 A95 1.94256 0.00038 -0.00006 0.00249 0.00242 1.94498 A96 1.87541 -0.00045 0.00014 -0.00256 -0.00242 1.87299 A97 1.89681 0.00169 -0.00025 0.00718 0.00692 1.90372 A98 1.92105 -0.00105 0.00006 0.00008 0.00013 1.92118 A99 1.84818 0.00001 -0.00009 0.00090 0.00080 1.84898 A100 1.89465 0.00055 -0.00002 -0.00849 -0.00864 1.88601 A101 1.84062 -0.00145 -0.00072 0.01075 0.01011 1.85073 A102 1.92487 -0.00051 -0.00032 -0.00618 -0.00652 1.91835 A103 2.00413 0.00228 0.00042 -0.00051 -0.00002 2.00412 A104 1.89606 -0.00039 0.00056 0.00234 0.00287 1.89893 A105 1.90268 -0.00055 0.00001 0.00173 0.00173 1.90442 A106 1.92267 0.00029 0.00019 -0.00315 -0.00317 1.91950 A107 1.92626 -0.00285 0.00074 -0.01379 -0.01300 1.91326 A108 1.86437 0.00134 -0.00071 0.00711 0.00646 1.87084 A109 1.93923 0.00104 -0.00001 0.00145 0.00145 1.94068 A110 1.89341 -0.00006 -0.00013 0.00223 0.00212 1.89553 A111 1.91611 0.00031 -0.00012 0.00670 0.00656 1.92268 A112 1.88035 -0.00140 0.00017 0.00031 0.00049 1.88083 A113 1.89371 -0.00052 0.00005 -0.00047 -0.00042 1.89328 A114 1.88855 -0.00020 0.00007 -0.00010 -0.00003 1.88852 A115 1.93922 -0.00096 0.00046 -0.01172 -0.01148 1.92773 A116 1.96784 0.00075 0.00015 0.00524 0.00540 1.97324 A117 1.91640 -0.00086 -0.00024 -0.00277 -0.00295 1.91345 A118 1.84460 0.00009 0.00005 -0.00487 -0.00471 1.83989 A119 1.88591 0.00073 -0.00019 0.00703 0.00685 1.89277 A120 1.90700 0.00032 -0.00024 0.00746 0.00718 1.91419 A121 1.90925 0.00103 -0.00053 0.00811 0.00758 1.91683 A122 1.90446 -0.00015 -0.00026 -0.00200 -0.00226 1.90220 A123 1.88922 0.00031 0.00014 -0.00147 -0.00132 1.88790 A124 1.97847 0.00048 0.00084 -0.00088 -0.00004 1.97844 A125 1.90149 -0.00179 -0.00024 -0.00445 -0.00469 1.89679 A126 1.87885 0.00010 0.00004 0.00047 0.00050 1.87935 A127 1.83414 -0.00026 -0.00014 -0.00855 -0.00869 1.82545 A128 1.89059 -0.00052 0.00008 0.00321 0.00329 1.89389 A129 1.93855 -0.00230 -0.00016 -0.00595 -0.00611 1.93243 A130 1.91619 0.00166 0.00036 -0.00103 -0.00068 1.91551 A131 1.85251 0.00081 0.00004 0.00061 0.00064 1.85315 D1 -3.01069 -0.00272 0.00067 0.02543 0.02620 -2.98449 D2 1.15671 0.00105 0.00117 0.02974 0.03096 1.18767 D3 -0.92250 -0.00223 0.00072 0.02610 0.02689 -0.89562 D4 -0.97242 0.00118 0.00006 0.03527 0.03540 -0.93702 D5 -3.08821 0.00495 0.00057 0.03958 0.04016 -3.04804 D6 1.11576 0.00166 0.00012 0.03595 0.03610 1.15186 D7 1.14415 -0.00059 0.00006 0.04029 0.04035 1.18450 D8 -0.97163 0.00319 0.00057 0.04460 0.04511 -0.92652 D9 -3.05085 -0.00010 0.00012 0.04096 0.04104 -3.00980 D10 -1.61468 -0.00061 0.00145 -0.03231 -0.03103 -1.64571 D11 2.56880 -0.00265 0.00191 -0.04024 -0.03819 2.53061 D12 0.51478 -0.00240 0.00198 -0.04810 -0.04610 0.46868 D13 1.00950 0.00061 0.00012 -0.02692 -0.02684 0.98265 D14 -3.09587 -0.00012 0.00023 -0.02777 -0.02756 -3.12343 D15 -1.05163 0.00068 -0.00008 -0.02591 -0.02598 -1.07761 D16 3.11384 -0.00100 0.00021 -0.03489 -0.03470 3.07914 D17 -0.99153 -0.00174 0.00032 -0.03574 -0.03541 -1.02694 D18 1.05271 -0.00093 0.00001 -0.03388 -0.03383 1.01888 D19 -1.11151 0.00050 0.00017 -0.02916 -0.02897 -1.14049 D20 1.06630 -0.00023 0.00028 -0.03000 -0.02969 1.03661 D21 3.11054 0.00057 -0.00003 -0.02814 -0.02811 3.08244 D22 3.12968 0.00111 0.00066 -0.03680 -0.03617 3.09352 D23 0.88824 -0.00147 0.00009 -0.01827 -0.01826 0.86998 D24 -1.21251 -0.00148 -0.00043 -0.03061 -0.03108 -1.24358 D25 -1.06638 0.00529 -0.00016 -0.03430 -0.03449 -1.10088 D26 2.97536 0.00271 -0.00073 -0.01577 -0.01659 2.95877 D27 0.87461 0.00269 -0.00124 -0.02811 -0.02940 0.84521 D28 1.09469 -0.00002 0.00133 -0.04361 -0.04221 1.05248 D29 -1.14675 -0.00260 0.00075 -0.02508 -0.02431 -1.17106 D30 3.03569 -0.00262 0.00024 -0.03742 -0.03712 2.99856 D31 -2.33033 -0.00504 0.00123 -0.02245 -0.02127 -2.35160 D32 1.83262 -0.00485 0.00171 -0.03695 -0.03522 1.79739 D33 -0.31885 0.00011 0.00051 -0.02087 -0.02033 -0.33917 D34 -1.24661 -0.00183 0.00037 -0.00902 -0.00875 -1.25536 D35 2.95739 -0.00138 0.00022 -0.01010 -0.00979 2.94760 D36 0.80605 -0.00120 0.00027 -0.01129 -0.01101 0.79504 D37 -0.96114 -0.00072 -0.00003 -0.00857 -0.00848 -0.96962 D38 1.14524 0.00013 -0.00020 -0.00718 -0.00731 1.13793 D39 -3.12396 0.00032 -0.00026 -0.00649 -0.00668 -3.13064 D40 3.11420 -0.00133 0.00017 -0.01099 -0.01076 3.10345 D41 -1.06260 -0.00048 -0.00000 -0.00959 -0.00959 -1.07218 D42 0.95138 -0.00029 -0.00006 -0.00891 -0.00896 0.94243 D43 1.06779 -0.00040 -0.00009 -0.00664 -0.00669 1.06111 D44 -3.10901 0.00046 -0.00026 -0.00524 -0.00552 -3.11453 D45 -1.09503 0.00065 -0.00032 -0.00456 -0.00489 -1.09992 D46 0.77822 0.00121 -0.00052 -0.01635 -0.01682 0.76140 D47 -1.18855 0.00106 -0.00048 -0.01504 -0.01546 -1.20400 D48 2.95355 0.00024 -0.00034 -0.01625 -0.01665 2.93690 D49 0.98678 0.00009 -0.00029 -0.01493 -0.01529 0.97149 D50 -1.25890 -0.00034 -0.00002 -0.02077 -0.02078 -1.27967 D51 3.05752 -0.00048 0.00003 -0.01945 -0.01941 3.03811 D52 -0.98189 -0.00370 -0.00588 0.07660 0.07072 -0.91117 D53 1.29365 -0.00297 -0.00554 0.06189 0.05635 1.35000 D54 -2.96463 -0.00079 -0.00468 0.07191 0.06723 -2.89739 D55 -0.80618 -0.00070 0.00038 -0.00863 -0.00823 -0.81441 D56 -2.99875 -0.00198 0.00045 -0.00526 -0.00482 -3.00357 D57 1.26859 -0.00155 0.00016 0.00180 0.00195 1.27054 D58 -3.05011 0.00479 0.00104 0.01020 0.01125 -3.03886 D59 1.04050 0.00352 0.00111 0.01357 0.01466 1.05516 D60 -0.97534 0.00394 0.00082 0.02063 0.02143 -0.95391 D61 1.27346 0.00026 0.00043 0.00140 0.00183 1.27529 D62 -0.91911 -0.00102 0.00050 0.00477 0.00524 -0.91387 D63 -2.93496 -0.00059 0.00021 0.01182 0.01201 -2.92295 D64 -2.65742 0.00003 0.00033 0.04858 0.04896 -2.60846 D65 -0.58975 -0.00027 0.00040 0.04270 0.04317 -0.54658 D66 1.55304 -0.00014 0.00030 0.05321 0.05352 1.60655 D67 1.55154 -0.00033 0.00010 -0.03430 -0.03418 1.51736 D68 -0.62125 -0.00030 -0.00007 -0.03265 -0.03273 -0.65399 D69 -2.70135 -0.00088 0.00035 -0.03578 -0.03546 -2.73681 D70 -0.48513 0.00036 -0.00027 -0.03063 -0.03085 -0.51598 D71 -2.65791 0.00039 -0.00044 -0.02897 -0.02941 -2.68732 D72 1.54518 -0.00020 -0.00002 -0.03211 -0.03213 1.51304 D73 -2.59516 -0.00035 0.00000 -0.03847 -0.03842 -2.63358 D74 1.51524 -0.00032 -0.00017 -0.03681 -0.03697 1.47826 D75 -0.56486 -0.00090 0.00025 -0.03995 -0.03970 -0.60456 D76 0.84740 0.00061 -0.00057 0.02733 0.02673 0.87413 D77 3.00864 -0.00029 -0.00037 0.01677 0.01635 3.02499 D78 -1.22380 0.00064 -0.00035 0.02351 0.02317 -1.20063 D79 -1.27256 0.00091 -0.00060 0.03010 0.02951 -1.24305 D80 0.88868 0.00002 -0.00039 0.01953 0.01913 0.90781 D81 2.93942 0.00095 -0.00037 0.02627 0.02595 2.96537 D82 2.99927 0.00035 -0.00046 0.02774 0.02729 3.02656 D83 -1.12267 -0.00054 -0.00025 0.01718 0.01691 -1.10577 D84 0.92807 0.00039 -0.00023 0.02392 0.02372 0.95179 D85 1.79406 -0.01079 -0.00462 -0.02743 -0.03196 1.76211 D86 -2.40963 -0.00936 -0.00479 -0.02307 -0.02783 -2.43746 D87 -0.26673 -0.00768 -0.00441 -0.03525 -0.03978 -0.30651 D88 -2.82026 0.00019 0.00020 0.05485 0.05500 -2.76527 D89 1.43639 0.00012 0.00014 0.06002 0.06010 1.49649 D90 1.29286 0.00007 0.00044 0.06389 0.06437 1.35724 D91 -0.73366 -0.00001 0.00038 0.06905 0.06948 -0.66419 D92 -0.78203 -0.00009 0.00045 0.04960 0.05006 -0.73197 D93 -2.80856 -0.00017 0.00039 0.05476 0.05516 -2.75339 D94 0.94920 0.00002 -0.00052 -0.03100 -0.03155 0.91765 D95 -1.28633 0.00071 -0.00054 -0.03769 -0.03829 -1.32462 D96 2.98052 -0.00002 -0.00035 -0.03708 -0.03746 2.94306 D97 1.21127 -0.00056 0.00036 0.00286 0.00316 1.21443 D98 -2.86153 -0.00033 0.00057 0.00196 0.00249 -2.85904 D99 -0.83477 0.00026 0.00026 0.00481 0.00504 -0.82973 D100 -2.89130 -0.00220 0.00091 -0.00550 -0.00462 -2.89592 D101 -0.68092 -0.00198 0.00112 -0.00640 -0.00529 -0.68621 D102 1.34584 -0.00139 0.00081 -0.00355 -0.00274 1.34310 D103 -0.79511 -0.00121 0.00041 -0.00483 -0.00444 -0.79955 D104 1.41528 -0.00099 0.00062 -0.00574 -0.00511 1.41017 D105 -2.84115 -0.00040 0.00031 -0.00288 -0.00256 -2.84371 D106 2.55581 -0.00112 0.00102 -0.06487 -0.06389 2.49192 D107 0.41309 -0.00113 0.00083 -0.05939 -0.05851 0.35457 D108 -1.67606 -0.00082 0.00084 -0.05680 -0.05596 -1.73203 D109 0.93634 -0.00249 -0.00184 0.00101 -0.00080 0.93554 D110 -1.17246 -0.00055 -0.00192 0.01239 0.01048 -1.16199 D111 3.04508 -0.00198 -0.00207 0.02206 0.01998 3.06506 D112 -1.01288 -0.00156 0.00142 -0.01206 -0.01061 -1.02349 D113 1.15226 -0.00137 0.00155 -0.01855 -0.01694 1.13531 D114 -3.04524 -0.00108 0.00153 -0.01355 -0.01197 -3.05722 D115 1.07987 0.00081 0.00126 -0.00870 -0.00747 1.07240 D116 -3.03818 0.00099 0.00139 -0.01519 -0.01380 -3.05198 D117 -0.95249 0.00129 0.00137 -0.01019 -0.00883 -0.96132 D118 3.11232 -0.00250 0.00124 -0.01557 -0.01440 3.09792 D119 -1.00573 -0.00232 0.00137 -0.02206 -0.02073 -1.02646 D120 1.07995 -0.00202 0.00134 -0.01707 -0.01576 1.06420 D121 -0.14692 -0.00030 0.00049 0.00156 0.00203 -0.14489 D122 1.94101 -0.00064 0.00038 0.00298 0.00335 1.94436 D123 -2.20907 -0.00038 0.00035 0.00239 0.00275 -2.20633 D124 2.08823 0.00037 0.00041 0.01312 0.01352 2.10175 D125 -2.10702 0.00003 0.00030 0.01454 0.01484 -2.09218 D126 0.02608 0.00029 0.00027 0.01396 0.01424 0.04031 D127 -2.14319 0.00049 0.00021 0.01187 0.01209 -2.13110 D128 -0.05526 0.00015 0.00011 0.01329 0.01341 -0.04185 D129 2.07784 0.00041 0.00008 0.01271 0.01280 2.09064 D130 -1.01563 -0.00027 0.00041 -0.05338 -0.05301 -1.06864 D131 1.11043 0.00032 0.00017 -0.04670 -0.04657 1.06387 D132 -3.12617 -0.00034 0.00036 -0.05203 -0.05171 3.10530 D133 3.02705 -0.00035 0.00038 -0.06245 -0.06203 2.96502 D134 -1.13007 0.00024 0.00014 -0.05576 -0.05559 -1.18566 D135 0.91651 -0.00042 0.00033 -0.06110 -0.06073 0.85578 D136 0.97025 -0.00036 0.00044 -0.05966 -0.05922 0.91102 D137 3.09631 0.00023 0.00020 -0.05298 -0.05278 3.04353 D138 -1.14030 -0.00044 0.00039 -0.05831 -0.05792 -1.19822 D139 -0.85584 0.00073 -0.00042 0.00891 0.00851 -0.84733 D140 -3.00388 0.00032 -0.00026 0.00562 0.00538 -2.99850 D141 1.22397 0.00041 -0.00023 0.00762 0.00740 1.23137 D142 -3.00252 0.00074 -0.00048 0.01127 0.01079 -2.99173 D143 1.13263 0.00032 -0.00032 0.00798 0.00766 1.14029 D144 -0.92271 0.00041 -0.00028 0.00998 0.00969 -0.91302 D145 1.19610 -0.00013 -0.00019 0.00657 0.00637 1.20247 D146 -0.95194 -0.00055 -0.00004 0.00328 0.00324 -0.94870 D147 -3.00727 -0.00046 0.00000 0.00528 0.00527 -3.00201 D148 2.98080 -0.00081 0.00049 -0.01292 -0.01242 2.96838 D149 -1.28571 -0.00042 0.00028 -0.00773 -0.00744 -1.29315 D150 -1.16995 -0.00062 0.00054 -0.01366 -0.01313 -1.18308 D151 0.84672 -0.00023 0.00033 -0.00847 -0.00815 0.83857 D152 0.93023 -0.00050 0.00045 -0.01198 -0.01153 0.91870 D153 2.94691 -0.00010 0.00024 -0.00680 -0.00655 2.94035 D154 1.08227 -0.00059 0.00038 0.00792 0.00827 1.09054 D155 -3.04490 0.00158 0.00044 0.00891 0.00934 -3.03555 D156 -0.99312 -0.00015 -0.00010 0.01387 0.01374 -0.97938 D157 -0.97993 -0.00073 0.00062 -0.01385 -0.01314 -0.99307 D158 -3.12777 -0.00030 -0.00000 -0.00416 -0.00415 -3.13191 D159 1.07318 0.00012 0.00016 -0.00880 -0.00861 1.06457 D160 -3.10588 -0.00103 0.00095 -0.00523 -0.00422 -3.11010 D161 1.02947 -0.00061 0.00033 0.00446 0.00477 1.03425 D162 -1.05277 -0.00019 0.00049 -0.00017 0.00031 -1.05246 D163 1.04172 -0.00142 0.00066 -0.01502 -0.01432 1.02740 D164 -1.10612 -0.00099 0.00004 -0.00533 -0.00532 -1.11144 D165 3.09483 -0.00058 0.00020 -0.00997 -0.00978 3.08505 D166 -2.55912 0.00005 0.00057 -0.01504 -0.01447 -2.57358 D167 -0.45700 -0.00082 0.00008 -0.02355 -0.02348 -0.48048 D168 1.66425 -0.00027 0.00041 -0.01550 -0.01508 1.64918 D169 1.11323 0.00007 -0.00004 -0.00447 -0.00447 1.10875 D170 -3.05905 0.00000 -0.00022 0.00229 0.00204 -3.05702 D171 -1.02103 0.00005 -0.00015 -0.00183 -0.00199 -1.02301 D172 2.96080 0.00039 -0.00039 0.01910 0.01872 2.97952 D173 0.85003 -0.00015 -0.00013 0.01357 0.01345 0.86348 D174 -1.24206 -0.00010 -0.00018 0.01203 0.01185 -1.23021 D175 -0.93031 -0.00039 0.00120 -0.03416 -0.03288 -0.96318 D176 -2.99739 -0.00034 0.00072 -0.02341 -0.02261 -3.02001 D177 1.15499 -0.00064 0.00110 -0.03461 -0.03346 1.12153 D178 -2.98486 -0.00036 0.00188 -0.04151 -0.03961 -3.02448 D179 1.23123 -0.00031 0.00140 -0.03076 -0.02935 1.20189 D180 -0.89957 -0.00061 0.00177 -0.04196 -0.04019 -0.93976 D181 1.16313 -0.00091 0.00113 -0.04519 -0.04406 1.11907 D182 -0.90396 -0.00087 0.00065 -0.03444 -0.03379 -0.93775 D183 -3.03476 -0.00117 0.00103 -0.04564 -0.04464 -3.07940 D184 1.32197 -0.00278 -0.00225 -0.06245 -0.06467 1.25730 D185 -2.78772 -0.00160 -0.00172 -0.05950 -0.06119 -2.84891 D186 -0.74775 -0.00140 -0.00173 -0.06085 -0.06255 -0.81030 D187 -2.87632 -0.00177 -0.00253 -0.06592 -0.06848 -2.94480 D188 -0.70283 -0.00060 -0.00201 -0.06297 -0.06500 -0.76783 D189 1.33715 -0.00039 -0.00202 -0.06432 -0.06637 1.27078 D190 -0.74471 -0.00112 -0.00150 -0.06191 -0.06341 -0.80812 D191 1.42878 0.00006 -0.00097 -0.05895 -0.05993 1.36885 D192 -2.81443 0.00027 -0.00098 -0.06030 -0.06130 -2.87572 D193 0.92683 0.00054 -0.00155 0.03846 0.03685 0.96368 D194 3.06685 0.00095 -0.00107 0.03494 0.03388 3.10072 D195 -1.17657 0.00172 -0.00141 0.04447 0.04308 -1.13349 D196 3.06706 -0.00217 -0.00049 0.01974 0.01919 3.08625 D197 -1.07611 -0.00176 -0.00001 0.01622 0.01621 -1.05990 D198 0.96366 -0.00099 -0.00035 0.02575 0.02541 0.98908 D199 -1.10823 -0.00119 -0.00072 0.03037 0.02962 -1.07861 D200 1.03178 -0.00078 -0.00024 0.02685 0.02665 1.05843 D201 3.07155 -0.00001 -0.00059 0.03638 0.03585 3.10740 D202 2.85824 0.00137 -0.00150 -0.10832 -0.10987 2.74838 D203 0.72009 0.00227 -0.00225 -0.09573 -0.09791 0.62218 D204 -1.37437 0.00148 -0.00200 -0.10382 -0.10583 -1.48020 D205 -1.48388 0.00011 0.00042 -0.04534 -0.04503 -1.52891 D206 2.67767 0.00080 -0.00026 -0.03073 -0.03091 2.64676 D207 0.65221 -0.00025 0.00005 -0.03996 -0.03988 0.61232 D208 -2.77460 0.00006 -0.00055 -0.00090 -0.00143 -2.77603 D209 1.46514 -0.00057 -0.00073 0.00257 0.00185 1.46699 D210 1.37893 -0.00082 -0.00040 -0.00365 -0.00404 1.37489 D211 -0.66452 -0.00145 -0.00057 -0.00018 -0.00076 -0.66528 D212 -0.71252 -0.00001 -0.00082 -0.00058 -0.00141 -0.71393 D213 -2.75597 -0.00065 -0.00100 0.00288 0.00188 -2.75410 Item Value Threshold Converged? Maximum Force 0.010785 0.002500 NO RMS Force 0.001757 0.001667 NO Maximum Displacement 0.630041 0.010000 NO RMS Displacement 0.106652 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997293 1.204698 0.098345 2 6 0 -0.360687 0.500881 -0.005814 3 8 0 1.985030 0.509160 -0.678287 4 6 0 0.936983 2.633317 -0.480856 5 6 0 -1.495296 1.334574 0.629064 6 8 0 -0.250933 -0.748307 0.656833 7 6 0 2.758976 -0.424531 0.002731 8 6 0 -0.153184 3.442260 0.218460 9 7 0 2.217068 3.346950 -0.429493 10 8 0 -2.770983 0.687273 0.464899 11 6 0 -1.557813 2.803467 0.175886 12 8 0 3.655600 0.330392 0.847696 13 6 0 3.557573 -1.263069 -1.026125 14 6 0 -3.187830 0.272894 -0.807423 15 7 0 -2.548703 3.524290 0.986896 16 6 0 4.941225 -0.184590 1.163413 17 6 0 4.870071 -0.531534 -1.340105 18 8 0 2.811283 -1.530393 -2.187345 19 8 0 -2.980074 -1.122467 -0.949032 20 6 0 -4.687832 0.567012 -0.989198 21 6 0 5.757628 -0.600183 -0.098329 22 6 0 4.889588 -1.298920 2.211675 23 7 0 5.453755 -1.084200 -2.569685 24 6 0 -3.585516 -1.892419 0.103923 25 6 0 -5.430041 -0.177925 0.110710 26 8 0 -4.904679 1.964216 -0.969988 27 8 0 6.883372 0.243424 -0.338874 28 8 0 4.340878 -0.761511 3.401392 29 6 0 -5.103898 -1.671457 0.042625 30 6 0 -3.138700 -3.333623 -0.117540 31 8 0 -6.826045 0.049103 -0.017752 32 8 0 -5.805408 -2.267159 1.149304 33 7 0 -1.716766 -3.473093 0.226550 34 1 0 1.313940 1.246495 1.149154 35 1 0 -0.543418 0.374421 -1.085414 36 1 0 0.676730 2.524658 -1.543929 37 1 0 -1.339885 1.300257 1.713820 38 1 0 -0.657063 -1.445694 0.103941 39 1 0 2.123547 -1.049249 0.638093 40 1 0 0.125670 3.572694 1.278155 41 1 0 -0.186101 4.448549 -0.215438 42 1 0 2.937685 2.688952 -0.726969 43 1 0 2.434820 3.549589 0.548040 44 1 0 -1.933903 2.828539 -0.854709 45 1 0 3.808812 -2.221349 -0.529999 46 1 0 -2.623440 0.756571 -1.608563 47 1 0 -2.852877 4.356472 0.485968 48 1 0 -2.107170 3.855475 1.845334 49 1 0 5.456624 0.666704 1.622916 50 1 0 4.645244 0.520982 -1.541311 51 1 0 3.468344 -1.476312 -2.911076 52 1 0 -4.990376 0.148062 -1.962231 53 1 0 6.099149 -1.645913 0.014338 54 1 0 4.291568 -2.145469 1.834993 55 1 0 5.918932 -1.669011 2.372575 56 1 0 6.229177 -0.493553 -2.864717 57 1 0 5.857063 -2.004676 -2.383637 58 1 0 -3.217334 -1.547955 1.077533 59 1 0 -5.068490 0.216889 1.071999 60 1 0 -5.775624 2.122945 -0.574983 61 1 0 7.498351 0.154885 0.405501 62 1 0 4.170837 -1.492563 4.013278 63 1 0 -5.498146 -2.071480 -0.904948 64 1 0 -3.797271 -4.006996 0.460153 65 1 0 -3.267886 -3.572117 -1.179367 66 1 0 -7.240282 -0.703142 0.441841 67 1 0 -6.015662 -3.184238 0.922074 68 1 0 -1.316461 -4.294539 -0.222252 69 1 0 -1.618143 -3.621469 1.230528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2230349 0.0615706 0.0553687 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4016.6369382196 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90665693 A.U. after 12 cycles Convg = 0.3429D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011812851 RMS 0.001537549 Step number 35 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.40D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -2.13583 0.00033 0.00236 0.00264 0.00297 Eigenvalues --- 0.00446 0.00472 0.00505 0.00549 0.00666 Eigenvalues --- 0.00703 0.00761 0.00767 0.00801 0.00865 Eigenvalues --- 0.01008 0.01103 0.01123 0.01268 0.01301 Eigenvalues --- 0.01374 0.01390 0.01534 0.01625 0.01855 Eigenvalues --- 0.01953 0.02357 0.02864 0.02943 0.03065 Eigenvalues --- 0.03344 0.03487 0.03695 0.03872 0.04145 Eigenvalues --- 0.04171 0.04294 0.04361 0.04397 0.04409 Eigenvalues --- 0.04475 0.04494 0.04577 0.04684 0.04695 Eigenvalues --- 0.04778 0.04835 0.04864 0.04899 0.04935 Eigenvalues --- 0.05060 0.05108 0.05191 0.05213 0.05274 Eigenvalues --- 0.05284 0.05345 0.05503 0.05595 0.05612 Eigenvalues --- 0.05672 0.05803 0.05894 0.05935 0.06032 Eigenvalues --- 0.06379 0.06439 0.06587 0.06750 0.06800 Eigenvalues --- 0.06894 0.07121 0.07191 0.07337 0.07387 Eigenvalues --- 0.07523 0.08100 0.08475 0.08608 0.08830 Eigenvalues --- 0.08984 0.09320 0.09350 0.10122 0.10298 Eigenvalues --- 0.10598 0.11081 0.12005 0.12324 0.12474 Eigenvalues --- 0.12886 0.13197 0.13643 0.14348 0.15089 Eigenvalues --- 0.15583 0.15816 0.15929 0.15961 0.15992 Eigenvalues --- 0.15998 0.16003 0.16019 0.16022 0.16062 Eigenvalues --- 0.16099 0.16152 0.16165 0.16231 0.16272 Eigenvalues --- 0.16633 0.16902 0.17410 0.17673 0.17813 Eigenvalues --- 0.18142 0.18555 0.19162 0.19461 0.19737 Eigenvalues --- 0.19991 0.20272 0.21206 0.21583 0.22100 Eigenvalues --- 0.22315 0.23140 0.24260 0.24469 0.25508 Eigenvalues --- 0.26125 0.26311 0.26414 0.26941 0.26983 Eigenvalues --- 0.27056 0.27266 0.27544 0.27633 0.27887 Eigenvalues --- 0.28199 0.28601 0.29155 0.31479 0.32221 Eigenvalues --- 0.33018 0.34049 0.34154 0.34207 0.34273 Eigenvalues --- 0.34278 0.34313 0.34350 0.34362 0.34392 Eigenvalues --- 0.34418 0.34429 0.34494 0.34528 0.34540 Eigenvalues --- 0.34587 0.34669 0.34696 0.34781 0.35010 Eigenvalues --- 0.35280 0.35471 0.35755 0.35828 0.36001 Eigenvalues --- 0.36917 0.36972 0.37371 0.38101 0.38627 Eigenvalues --- 0.38928 0.40589 0.40937 0.41288 0.41480 Eigenvalues --- 0.41963 0.42307 0.43152 0.43700 0.43910 Eigenvalues --- 0.43919 0.43958 0.44023 0.44079 0.44097 Eigenvalues --- 0.44200 0.44221 0.47593 0.49042 0.51374 Eigenvalues --- 0.51473 0.51479 0.51618 0.51664 0.51775 Eigenvalues --- 0.524531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.135830 Eigenvector: 1 R1 -0.12317 R2 -0.00049 R3 -0.01459 R4 0.00444 R5 -0.08550 R6 -0.09455 R7 0.09760 R8 -0.02500 R9 -0.01323 R10 -0.02311 R11 -0.01605 R12 0.09074 R13 -0.04485 R14 -0.02824 R15 -0.03188 R16 -0.00559 R17 0.03299 R18 0.03334 R19 0.01691 R20 0.00142 R21 -0.00035 R22 0.00308 R23 -0.00113 R24 0.11884 R25 0.00767 R26 -0.00758 R27 -0.02809 R28 -0.06328 R29 0.03806 R30 -0.02647 R31 -0.20503 R32 0.00851 R33 -0.03715 R34 0.00442 R35 0.00823 R36 -0.04372 R37 -0.03486 R38 -0.00113 R39 0.00718 R40 0.04507 R41 0.00314 R42 -0.01487 R43 -0.02199 R44 -0.07869 R45 0.09334 R46 -0.01412 R47 0.02326 R48 0.00291 R49 -0.00788 R50 0.01986 R51 0.01167 R52 0.00828 R53 0.00629 R54 -0.02174 R55 -0.02187 R56 0.00473 R57 -0.07860 R58 -0.07350 R59 0.00429 R60 -0.03688 R61 -0.00438 R62 -0.00799 R63 0.07993 R64 0.00150 R65 -0.00366 R66 0.02138 R67 0.02565 R68 0.06424 R69 -0.01552 R70 0.01555 R71 0.01601 A1 0.12390 A2 -0.07261 A3 -0.01910 A4 -0.08267 A5 -0.00970 A6 0.05947 A7 0.09012 A8 -0.17105 A9 -0.05947 A10 0.02423 A11 -0.01515 A12 0.12900 A13 -0.04488 A14 0.01408 A15 -0.05526 A16 -0.00701 A17 0.03767 A18 0.00422 A19 0.00597 A20 0.10908 A21 -0.01358 A22 -0.05593 A23 -0.11582 A24 0.00443 A25 0.07726 A26 0.04694 A27 0.01413 A28 -0.01555 A29 -0.00569 A30 0.00598 A31 -0.04201 A32 0.04170 A33 0.02244 A34 0.00322 A35 -0.01247 A36 -0.02208 A37 0.00750 A38 -0.00025 A39 -0.04243 A40 0.00264 A41 0.00827 A42 0.40809 A43 -0.04580 A44 0.04325 A45 -0.00169 A46 0.01002 A47 0.02799 A48 -0.03335 A49 0.01953 A50 -0.04833 A51 0.07649 A52 -0.00077 A53 -0.01432 A54 0.03272 A55 -0.04595 A56 -0.04706 A57 -0.08476 A58 0.09553 A59 0.07852 A60 0.05859 A61 -0.09593 A62 -0.02556 A63 0.00811 A64 -0.00703 A65 -0.02894 A66 0.00115 A67 0.01475 A68 0.03372 A69 -0.00276 A70 -0.01983 A71 0.02077 A72 -0.03296 A73 0.02274 A74 0.01298 A75 -0.00539 A76 -0.01689 A77 0.00474 A78 -0.01511 A79 -0.07997 A80 0.02217 A81 0.01990 A82 0.01549 A83 0.03554 A84 -0.01403 A85 0.00786 A86 -0.01662 A87 0.01118 A88 0.00576 A89 -0.00671 A90 -0.00138 A91 -0.00754 A92 0.00088 A93 -0.00104 A94 -0.00488 A95 0.00124 A96 0.01155 A97 -0.03122 A98 0.03434 A99 -0.01098 A100 -0.01841 A101 0.05303 A102 -0.02426 A103 -0.05555 A104 0.03243 A105 0.01184 A106 0.04896 A107 0.01619 A108 -0.04334 A109 -0.02015 A110 -0.02750 A111 0.02501 A112 0.06806 A113 0.00779 A114 0.01303 A115 -0.00408 A116 0.00537 A117 0.04290 A118 -0.02640 A119 -0.01503 A120 -0.00660 A121 0.04202 A122 -0.05153 A123 -0.00128 A124 0.01342 A125 -0.01052 A126 0.00682 A127 -0.11191 A128 0.04036 A129 -0.01810 A130 -0.01471 A131 -0.01068 D1 0.03929 D2 0.06722 D3 0.03333 D4 -0.03002 D5 -0.00210 D6 -0.03598 D7 -0.01605 D8 0.01187 D9 -0.02201 D10 0.00751 D11 0.07629 D12 0.05724 D13 -0.02705 D14 -0.00759 D15 -0.03549 D16 0.03141 D17 0.05087 D18 0.02297 D19 0.00449 D20 0.02395 D21 -0.00395 D22 -0.01186 D23 0.06410 D24 0.01507 D25 -0.15243 D26 -0.07646 D27 -0.12549 D28 0.01624 D29 0.09221 D30 0.04318 D31 0.07598 D32 0.05867 D33 -0.02688 D34 0.09320 D35 0.08645 D36 0.04841 D37 -0.00175 D38 -0.01279 D39 -0.01808 D40 0.03175 D41 0.02071 D42 0.01542 D43 0.00024 D44 -0.01080 D45 -0.01609 D46 -0.03294 D47 -0.02301 D48 -0.02620 D49 -0.01628 D50 0.00286 D51 0.01279 D52 -0.02383 D53 -0.04781 D54 -0.00778 D55 0.02579 D56 0.01434 D57 0.03191 D58 -0.01185 D59 -0.02330 D60 -0.00573 D61 0.00155 D62 -0.00990 D63 0.00767 D64 -0.00088 D65 -0.00804 D66 0.01981 D67 0.00715 D68 0.00796 D69 0.02075 D70 -0.00420 D71 -0.00339 D72 0.00940 D73 0.01670 D74 0.01752 D75 0.03031 D76 -0.02409 D77 0.00508 D78 -0.01171 D79 -0.02673 D80 0.00244 D81 -0.01435 D82 -0.01815 D83 0.01103 D84 -0.00577 D85 0.24673 D86 0.26193 D87 0.14412 D88 -0.01325 D89 0.00496 D90 0.00658 D91 0.02479 D92 -0.01168 D93 0.00653 D94 0.00281 D95 -0.01995 D96 -0.00561 D97 0.00696 D98 0.01537 D99 -0.01023 D100 0.06002 D101 0.06843 D102 0.04283 D103 0.01578 D104 0.02419 D105 -0.00141 D106 0.01332 D107 0.03062 D108 0.02915 D109 -0.12106 D110 -0.03754 D111 0.00307 D112 0.06212 D113 0.04376 D114 0.05120 D115 0.00211 D116 -0.01626 D117 -0.00882 D118 0.06323 D119 0.04486 D120 0.05230 D121 -0.00269 D122 -0.00086 D123 -0.00588 D124 0.00331 D125 0.00514 D126 0.00011 D127 -0.00350 D128 -0.00167 D129 -0.00669 D130 -0.00664 D131 -0.01691 D132 -0.00317 D133 0.00322 D134 -0.00705 D135 0.00670 D136 -0.00001 D137 -0.01028 D138 0.00346 D139 -0.03342 D140 -0.02151 D141 -0.01945 D142 -0.01552 D143 -0.00361 D144 -0.00155 D145 0.00173 D146 0.01365 D147 0.01571 D148 0.01323 D149 0.00138 D150 0.02401 D151 0.01216 D152 0.01294 D153 0.00109 D154 -0.01363 D155 -0.05932 D156 -0.02808 D157 0.04106 D158 0.02351 D159 0.00985 D160 0.05926 D161 0.04170 D162 0.02805 D163 0.04057 D164 0.02302 D165 0.00936 D166 0.05584 D167 -0.02026 D168 0.02644 D169 -0.00144 D170 0.00205 D171 -0.00344 D172 -0.00229 D173 0.00465 D174 -0.00757 D175 0.02535 D176 0.05804 D177 0.03128 D178 0.00551 D179 0.03819 D180 0.01144 D181 0.00406 D182 0.03675 D183 0.00999 D184 0.01940 D185 0.02944 D186 0.00893 D187 0.00037 D188 0.01041 D189 -0.01010 D190 0.01275 D191 0.02279 D192 0.00228 D193 0.01434 D194 0.00222 D195 -0.02639 D196 0.05460 D197 0.04249 D198 0.01388 D199 0.05488 D200 0.04277 D201 0.01416 D202 -0.06464 D203 -0.12396 D204 -0.09289 D205 -0.04215 D206 -0.02280 D207 0.01217 D208 -0.02513 D209 0.00762 D210 0.00120 D211 0.03395 D212 -0.00866 D213 0.02408 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.94420 -0.24784 0.30364 Cosine: 0.948 > 0.840 Length: 0.892 GDIIS step was calculated using 3 of the last 35 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.06785536 RMS(Int)= 0.00185114 Iteration 2 RMS(Cart)= 0.00288385 RMS(Int)= 0.00001999 Iteration 3 RMS(Cart)= 0.00000927 RMS(Int)= 0.00001923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001923 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89709 0.00164 -0.00024 -0.00085 -0.00111 2.89598 R2 2.71395 -0.00009 -0.00046 0.00014 -0.00032 2.71363 R3 2.91537 -0.00052 -0.00038 -0.00115 -0.00152 2.91384 R4 2.07544 0.00001 0.00020 0.00003 0.00023 2.07567 R5 2.91867 -0.00173 0.00044 -0.00583 -0.00540 2.91327 R6 2.68023 0.00580 0.00010 0.00178 0.00189 2.68211 R7 2.08292 -0.00249 0.00006 -0.00153 -0.00147 2.08145 R8 2.62839 -0.00001 -0.00007 -0.00090 -0.00097 2.62742 R9 2.88572 0.00214 0.00023 0.00269 0.00293 2.88865 R10 2.77122 0.00001 -0.00014 -0.00119 -0.00133 2.76989 R11 2.07841 0.00038 0.00002 0.00012 0.00013 2.07854 R12 2.72102 -0.00519 -0.00089 -0.00372 -0.00461 2.71642 R13 2.90731 0.00086 -0.00020 0.00085 0.00064 2.90795 R14 2.07184 0.00036 -0.00029 0.00102 0.00073 2.07256 R15 1.84863 -0.00040 -0.00023 -0.00122 -0.00145 1.84718 R16 2.73051 -0.00035 -0.00016 -0.00061 -0.00080 2.72972 R17 2.92721 -0.00055 -0.00053 0.00141 0.00088 2.92809 R18 2.06813 -0.00029 -0.00010 0.00113 0.00103 2.06916 R19 2.91707 -0.00065 0.00030 0.00017 0.00049 2.91756 R20 2.08532 0.00002 0.00002 -0.00003 -0.00001 2.08531 R21 2.07179 0.00005 0.00004 0.00011 0.00015 2.07194 R22 1.92784 0.00010 0.00005 -0.00000 0.00005 1.92788 R23 1.93090 0.00011 0.00003 0.00012 0.00015 1.93104 R24 2.64850 -0.00265 -0.00072 0.00554 0.00482 2.65332 R25 2.77679 0.00053 0.00041 0.00010 0.00051 2.77731 R26 2.07371 0.00005 0.00018 -0.00155 -0.00137 2.07234 R27 2.68428 0.00066 -0.00002 0.00031 0.00027 2.68456 R28 2.90082 0.00062 -0.00018 -0.00144 -0.00161 2.89922 R29 2.65696 -0.00096 0.00025 0.00049 0.00075 2.65771 R30 2.09373 0.00038 -0.00005 -0.00036 -0.00040 2.09333 R31 2.67931 0.00137 -0.00153 -0.00376 -0.00527 2.67405 R32 2.90892 -0.00044 0.00008 -0.00157 -0.00148 2.90744 R33 2.06517 0.00116 0.00033 0.00015 0.00048 2.06566 R34 1.92342 -0.00006 -0.00009 0.00046 0.00037 1.92379 R35 1.92859 -0.00011 -0.00009 0.00026 0.00017 1.92876 R36 2.94653 0.00087 -0.00016 -0.00132 -0.00148 2.94506 R37 2.89273 0.00060 -0.00019 0.00102 0.00083 2.89356 R38 2.07137 0.00006 0.00008 0.00008 0.00016 2.07153 R39 2.88731 -0.00025 -0.00048 0.00012 -0.00033 2.88698 R40 2.77603 -0.00139 0.00014 -0.00079 -0.00065 2.77538 R41 2.06907 0.00001 0.00019 0.00012 0.00031 2.06939 R42 1.85004 0.00023 0.00006 -0.00001 0.00005 1.85009 R43 2.71759 -0.00422 -0.00124 -0.00549 -0.00674 2.71085 R44 2.87562 0.00288 0.00085 0.00136 0.00222 2.87783 R45 2.67219 -0.00163 -0.00055 -0.00034 -0.00089 2.67130 R46 2.08200 0.00019 0.00011 0.00030 0.00040 2.08240 R47 2.69697 -0.00060 0.00002 0.00026 0.00028 2.69726 R48 2.08973 -0.00003 -0.00001 -0.00022 -0.00023 2.08951 R49 2.67603 0.00006 -0.00009 0.00048 0.00039 2.67641 R50 2.08399 -0.00050 0.00010 -0.00055 -0.00045 2.08353 R51 2.08933 -0.00017 0.00012 -0.00020 -0.00008 2.08924 R52 1.92454 -0.00023 0.00002 -0.00014 -0.00012 1.92442 R53 1.93136 -0.00033 -0.00001 -0.00035 -0.00037 1.93099 R54 2.90186 0.00137 0.00043 0.00346 0.00388 2.90574 R55 2.88192 -0.00079 -0.00086 0.00150 0.00064 2.88256 R56 2.07193 -0.00004 0.00001 0.00041 0.00042 2.07235 R57 2.89174 0.00262 0.00107 -0.00048 0.00058 2.89232 R58 2.68373 0.00253 0.00039 0.00334 0.00373 2.68746 R59 2.07928 -0.00037 -0.00011 -0.00111 -0.00122 2.07806 R60 1.83193 0.00069 0.00004 0.00068 0.00072 1.83265 R61 1.83229 0.00011 0.00003 0.00008 0.00011 1.83240 R62 1.82997 0.00026 -0.00001 0.00017 0.00016 1.83013 R63 2.71997 -0.00106 0.00025 -0.00024 0.00001 2.71998 R64 2.08157 -0.00017 0.00008 -0.00003 0.00005 2.08162 R65 2.77716 0.00106 -0.00037 0.00075 0.00038 2.77753 R66 2.08802 -0.00082 0.00005 -0.00017 -0.00012 2.08790 R67 2.07099 -0.00024 0.00010 0.00012 0.00022 2.07121 R68 1.84061 -0.00123 0.00004 -0.00131 -0.00126 1.83934 R69 1.82911 0.00045 0.00007 0.00041 0.00048 1.82959 R70 1.92385 -0.00027 -0.00001 0.00021 0.00019 1.92404 R71 1.92688 -0.00093 -0.00018 -0.00025 -0.00043 1.92645 A1 1.92851 -0.00290 0.00171 -0.00201 -0.00026 1.92825 A2 1.94442 0.00175 -0.00099 -0.00160 -0.00262 1.94180 A3 1.91544 0.00058 0.00020 -0.00261 -0.00240 1.91304 A4 1.84662 0.00236 -0.00182 0.00738 0.00554 1.85216 A5 1.91510 0.00023 0.00051 -0.00044 0.00009 1.91519 A6 1.91265 -0.00201 0.00032 -0.00041 -0.00010 1.91256 A7 1.95517 -0.00197 -0.00054 -0.00364 -0.00418 1.95099 A8 1.87974 0.00571 -0.00152 0.01573 0.01419 1.89394 A9 1.84011 0.00119 -0.00194 0.00553 0.00356 1.84367 A10 1.91794 -0.00345 0.00005 -0.01238 -0.01227 1.90567 A11 1.92065 0.00040 0.00132 -0.00104 0.00032 1.92097 A12 1.94915 -0.00162 0.00244 -0.00318 -0.00080 1.94835 A13 2.02978 -0.00059 -0.00091 -0.00571 -0.00662 2.02315 A14 1.92466 -0.00063 0.00075 -0.00200 -0.00126 1.92341 A15 1.98598 0.00066 -0.00110 -0.00032 -0.00144 1.98455 A16 1.85526 0.00052 -0.00076 0.00278 0.00203 1.85730 A17 1.92766 -0.00042 0.00042 -0.00063 -0.00020 1.92746 A18 1.90291 0.00011 0.00049 -0.00031 0.00017 1.90308 A19 1.86344 -0.00019 0.00019 0.00072 0.00093 1.86437 A20 1.94047 -0.00627 -0.00367 -0.01196 -0.01564 1.92483 A21 2.00881 0.00191 0.00141 -0.00088 0.00053 2.00933 A22 1.86051 0.00017 -0.00132 -0.00023 -0.00156 1.85895 A23 1.93866 0.00434 0.00290 0.01948 0.02240 1.96106 A24 1.79704 0.00081 -0.00057 -0.00317 -0.00377 1.79327 A25 1.90402 -0.00118 0.00089 -0.00435 -0.00347 1.90055 A26 1.90890 0.00547 0.00409 0.00401 0.00810 1.91700 A27 1.85552 -0.00022 0.00099 0.00074 0.00175 1.85727 A28 1.90187 0.00006 -0.00018 0.00263 0.00250 1.90437 A29 1.92236 0.00013 -0.00001 -0.00027 -0.00030 1.92207 A30 1.92978 0.00001 -0.00007 -0.00102 -0.00120 1.92859 A31 1.89550 0.00084 -0.00065 -0.00045 -0.00106 1.89444 A32 1.95620 -0.00078 -0.00003 -0.00153 -0.00155 1.95465 A33 2.00178 -0.00109 0.00046 -0.00214 -0.00167 2.00010 A34 1.89862 -0.00010 0.00032 -0.00038 -0.00008 1.89854 A35 1.90331 0.00053 -0.00028 -0.00093 -0.00119 1.90211 A36 1.88109 0.00087 -0.00078 0.00440 0.00363 1.88472 A37 1.91941 -0.00004 0.00041 -0.00072 -0.00033 1.91908 A38 1.85371 -0.00011 -0.00017 -0.00002 -0.00019 1.85352 A39 1.86764 0.00079 -0.00080 0.00029 -0.00051 1.86714 A40 1.89235 -0.00008 0.00007 -0.00000 0.00007 1.89242 A41 1.83004 -0.00017 0.00023 -0.00115 -0.00091 1.82912 A42 2.09430 -0.01181 -0.00325 0.00660 0.00335 2.09765 A43 1.92837 0.00018 -0.00090 -0.00236 -0.00326 1.92511 A44 1.91048 -0.00042 0.00130 -0.00057 0.00074 1.91121 A45 1.88849 -0.00020 -0.00000 0.00067 0.00067 1.88916 A46 1.97729 0.00054 -0.00031 0.00180 0.00148 1.97877 A47 1.90530 -0.00068 -0.00025 0.00029 0.00004 1.90534 A48 1.85045 0.00056 0.00019 0.00028 0.00048 1.85093 A49 2.09692 -0.00049 0.00006 -0.00726 -0.00736 2.08956 A50 1.89514 0.00088 -0.00021 0.00215 0.00189 1.89703 A51 1.95826 -0.00109 0.00160 0.00069 0.00232 1.96058 A52 1.86261 0.00002 -0.00059 0.00008 -0.00051 1.86211 A53 1.95574 -0.00009 -0.00038 -0.00311 -0.00346 1.95228 A54 1.88587 -0.00040 0.00094 0.00055 0.00149 1.88736 A55 1.90259 0.00070 -0.00139 -0.00020 -0.00161 1.90099 A56 1.91566 0.00209 -0.00055 -0.00453 -0.00505 1.91060 A57 1.91828 -0.00112 0.00101 0.00775 0.00874 1.92702 A58 1.96172 -0.00101 -0.00069 0.00127 0.00050 1.96221 A59 1.89550 0.00007 -0.00068 -0.00257 -0.00327 1.89224 A60 1.86155 -0.00361 0.00004 -0.00906 -0.00902 1.85253 A61 1.90934 0.00358 0.00082 0.00650 0.00729 1.91663 A62 1.90813 0.00077 0.00038 -0.00125 -0.00087 1.90726 A63 1.90889 0.00012 0.00024 -0.00002 0.00022 1.90911 A64 1.85244 -0.00007 -0.00006 -0.00108 -0.00114 1.85131 A65 1.97215 0.00040 0.00014 -0.00386 -0.00379 1.96836 A66 1.96664 -0.00007 -0.00053 0.00026 -0.00024 1.96641 A67 1.81025 -0.00024 0.00067 0.00050 0.00119 1.81144 A68 1.95819 -0.00044 0.00016 0.00213 0.00231 1.96050 A69 1.87552 0.00016 0.00011 0.00264 0.00277 1.87829 A70 1.86936 0.00022 -0.00052 -0.00154 -0.00208 1.86728 A71 1.88497 -0.00042 -0.00016 0.00437 0.00418 1.88915 A72 1.90884 0.00031 -0.00006 -0.00189 -0.00194 1.90690 A73 1.89665 -0.00034 0.00060 -0.00231 -0.00171 1.89494 A74 2.01812 0.00011 0.00057 0.00169 0.00228 2.02040 A75 1.88791 0.00011 0.00007 -0.00219 -0.00211 1.88580 A76 1.86442 0.00020 -0.00099 -0.00004 -0.00104 1.86338 A77 1.81709 -0.00002 -0.00009 -0.00009 -0.00018 1.81690 A78 1.97370 0.00047 -0.00108 0.00118 0.00008 1.97378 A79 1.87171 0.00004 -0.00125 -0.00262 -0.00389 1.86782 A80 1.91412 0.00025 -0.00047 0.00674 0.00629 1.92041 A81 1.87467 -0.00012 0.00068 -0.00227 -0.00160 1.87308 A82 1.98132 0.00034 0.00130 -0.00183 -0.00054 1.98077 A83 1.89471 -0.00028 -0.00002 0.00220 0.00218 1.89689 A84 1.92369 -0.00026 -0.00026 -0.00230 -0.00257 1.92112 A85 1.91935 -0.00008 -0.00042 -0.00087 -0.00135 1.91800 A86 1.97343 0.00035 -0.00025 0.00012 -0.00011 1.97332 A87 1.90848 -0.00020 0.00052 0.00064 0.00116 1.90965 A88 1.86990 -0.00015 0.00011 -0.00224 -0.00211 1.86779 A89 1.88041 0.00003 0.00026 0.00239 0.00266 1.88308 A90 1.90979 0.00002 -0.00021 0.00004 -0.00017 1.90962 A91 1.88824 0.00014 0.00007 -0.00103 -0.00097 1.88727 A92 1.92111 -0.00017 -0.00047 0.00094 0.00047 1.92158 A93 1.88801 0.00032 0.00066 0.00122 0.00188 1.88989 A94 1.94783 0.00011 -0.00045 -0.00077 -0.00122 1.94661 A95 1.94498 -0.00012 -0.00022 0.00015 -0.00007 1.94491 A96 1.87299 -0.00027 0.00043 -0.00040 0.00003 1.87301 A97 1.90372 0.00060 -0.00084 0.00070 -0.00014 1.90359 A98 1.92118 -0.00066 0.00015 0.00056 0.00071 1.92189 A99 1.84898 0.00032 -0.00025 0.00149 0.00125 1.85023 A100 1.88601 0.00121 0.00014 0.00765 0.00776 1.89376 A101 1.85073 -0.00280 -0.00215 -0.00016 -0.00228 1.84845 A102 1.91835 0.00011 -0.00069 -0.00132 -0.00200 1.91635 A103 2.00412 0.00263 0.00110 -0.00733 -0.00620 1.99791 A104 1.89893 -0.00072 0.00141 -0.00111 0.00030 1.89923 A105 1.90442 -0.00047 -0.00001 0.00243 0.00243 1.90685 A106 1.91950 -0.00139 0.00057 0.00192 0.00248 1.92199 A107 1.91326 -0.00018 0.00226 -0.00728 -0.00501 1.90824 A108 1.87084 0.00086 -0.00204 0.00139 -0.00066 1.87017 A109 1.94068 0.00074 -0.00007 -0.00102 -0.00102 1.93966 A110 1.89553 0.00062 -0.00040 0.00434 0.00393 1.89946 A111 1.92268 -0.00066 -0.00046 0.00086 0.00037 1.92305 A112 1.88083 -0.00207 0.00045 -0.00733 -0.00689 1.87395 A113 1.89328 -0.00026 0.00013 -0.00071 -0.00058 1.89271 A114 1.88852 -0.00010 0.00019 0.00006 0.00025 1.88877 A115 1.92773 -0.00058 0.00148 0.00423 0.00565 1.93338 A116 1.97324 0.00016 0.00027 -0.00263 -0.00235 1.97090 A117 1.91345 -0.00073 -0.00055 0.00079 0.00026 1.91370 A118 1.83989 0.00116 0.00024 0.00198 0.00226 1.84215 A119 1.89277 0.00021 -0.00067 -0.00448 -0.00514 1.88763 A120 1.91419 -0.00014 -0.00081 -0.00001 -0.00082 1.91336 A121 1.91683 -0.00142 -0.00160 0.00893 0.00733 1.92416 A122 1.90220 0.00022 -0.00063 -0.00404 -0.00469 1.89751 A123 1.88790 0.00103 0.00041 0.00009 0.00050 1.88841 A124 1.97844 0.00114 0.00223 -0.00083 0.00142 1.97985 A125 1.89679 -0.00073 -0.00054 -0.00224 -0.00278 1.89402 A126 1.87935 -0.00020 0.00010 -0.00210 -0.00201 1.87735 A127 1.82545 0.00279 -0.00016 0.00172 0.00156 1.82701 A128 1.89389 -0.00078 0.00015 -0.00110 -0.00095 1.89293 A129 1.93243 -0.00126 -0.00027 -0.00535 -0.00562 1.92681 A130 1.91551 0.00159 0.00096 -0.00044 0.00052 1.91603 A131 1.85315 0.00052 0.00010 -0.00068 -0.00058 1.85256 D1 -2.98449 -0.00134 0.00114 -0.01674 -0.01562 -3.00011 D2 1.18767 0.00037 0.00237 -0.00955 -0.00717 1.18050 D3 -0.89562 -0.00120 0.00128 -0.01655 -0.01531 -0.91093 D4 -0.93702 0.00085 -0.00068 -0.00985 -0.01053 -0.94755 D5 -3.04804 0.00255 0.00054 -0.00266 -0.00208 -3.05013 D6 1.15186 0.00098 -0.00055 -0.00966 -0.01023 1.14163 D7 1.18450 -0.00013 -0.00080 -0.01319 -0.01400 1.17051 D8 -0.92652 0.00158 0.00043 -0.00601 -0.00555 -0.93207 D9 -3.00980 0.00001 -0.00066 -0.01301 -0.01369 -3.02350 D10 -1.64571 -0.00041 0.00458 -0.01742 -0.01282 -1.65854 D11 2.53061 -0.00234 0.00596 -0.01884 -0.01288 2.51772 D12 0.46868 -0.00141 0.00634 -0.02225 -0.01592 0.45276 D13 0.98265 0.00086 0.00095 0.00561 0.00655 0.98921 D14 -3.12343 0.00030 0.00126 0.00294 0.00421 -3.11922 D15 -1.07761 0.00077 0.00042 0.00545 0.00586 -1.07175 D16 3.07914 -0.00022 0.00137 0.00685 0.00821 3.08735 D17 -1.02694 -0.00078 0.00168 0.00418 0.00586 -1.02108 D18 1.01888 -0.00031 0.00084 0.00669 0.00751 1.02639 D19 -1.14049 0.00034 0.00113 0.01024 0.01136 -1.12913 D20 1.03661 -0.00023 0.00144 0.00757 0.00901 1.04562 D21 3.08244 0.00025 0.00060 0.01007 0.01066 3.09310 D22 3.09352 0.00047 0.00261 0.02681 0.02940 3.12292 D23 0.86998 -0.00163 0.00066 0.01106 0.01171 0.88169 D24 -1.24358 -0.00146 -0.00039 0.01732 0.01692 -1.22666 D25 -1.10088 0.00406 0.00040 0.03592 0.03633 -1.06455 D26 2.95877 0.00196 -0.00155 0.02017 0.01864 2.97741 D27 0.84521 0.00213 -0.00260 0.02642 0.02385 0.86905 D28 1.05248 -0.00005 0.00452 0.02284 0.02735 1.07983 D29 -1.17106 -0.00215 0.00257 0.00709 0.00966 -1.16140 D30 2.99856 -0.00197 0.00152 0.01335 0.01487 3.01343 D31 -2.35160 -0.00403 0.00377 -0.20310 -0.19937 -2.55097 D32 1.79739 -0.00312 0.00536 -0.20104 -0.19564 1.60175 D33 -0.33917 -0.00010 0.00184 -0.18886 -0.18702 -0.52619 D34 -1.25536 -0.00185 0.00118 0.01371 0.01485 -1.24051 D35 2.94760 -0.00176 0.00080 0.01312 0.01396 2.96156 D36 0.79504 -0.00091 0.00097 0.01345 0.01443 0.80947 D37 -0.96962 -0.00035 0.00013 -0.00194 -0.00184 -0.97146 D38 1.13793 -0.00004 -0.00034 0.00201 0.00165 1.13958 D39 -3.13064 0.00007 -0.00053 0.00128 0.00074 -3.12990 D40 3.10345 -0.00043 0.00070 0.00042 0.00111 3.10455 D41 -1.07218 -0.00011 0.00023 0.00437 0.00460 -1.06759 D42 0.94243 -0.00001 0.00004 0.00364 0.00368 0.94611 D43 1.06111 -0.00002 -0.00008 0.00009 0.00000 1.06111 D44 -3.11453 0.00030 -0.00055 0.00405 0.00349 -3.11104 D45 -1.09992 0.00040 -0.00073 0.00332 0.00258 -1.09734 D46 0.76140 0.00093 -0.00098 0.02130 0.02032 0.78172 D47 -1.20400 0.00077 -0.00089 0.02248 0.02159 -1.18241 D48 2.93690 0.00025 -0.00049 0.01789 0.01740 2.95430 D49 0.97149 0.00010 -0.00041 0.01907 0.01867 0.99016 D50 -1.27967 0.00004 0.00044 0.01759 0.01803 -1.26164 D51 3.03811 -0.00011 0.00053 0.01877 0.01930 3.05741 D52 -0.91117 -0.00426 -0.01725 -0.04314 -0.06034 -0.97151 D53 1.35000 -0.00326 -0.01601 -0.03815 -0.05421 1.29579 D54 -2.89739 -0.00223 -0.01399 -0.03616 -0.05015 -2.94755 D55 -0.81441 -0.00052 0.00120 -0.00833 -0.00712 -0.82154 D56 -3.00357 -0.00104 0.00130 -0.00857 -0.00726 -3.01083 D57 1.27054 -0.00137 0.00037 -0.00896 -0.00858 1.26196 D58 -3.03886 0.00274 0.00248 -0.00820 -0.00573 -3.04459 D59 1.05516 0.00222 0.00258 -0.00843 -0.00586 1.04930 D60 -0.95391 0.00189 0.00165 -0.00882 -0.00718 -0.96110 D61 1.27529 0.00010 0.00109 -0.01242 -0.01134 1.26395 D62 -0.91387 -0.00042 0.00119 -0.01266 -0.01147 -0.92535 D63 -2.92295 -0.00075 0.00026 -0.01305 -0.01279 -2.93574 D64 -2.60846 0.00008 -0.00028 -0.03048 -0.03074 -2.63920 D65 -0.54658 0.00002 0.00004 -0.02746 -0.02738 -0.57396 D66 1.60655 -0.00039 -0.00047 -0.03034 -0.03079 1.57576 D67 1.51736 -0.00015 0.00107 0.02168 0.02277 1.54013 D68 -0.65399 0.00007 0.00059 0.02364 0.02423 -0.62975 D69 -2.73681 -0.00017 0.00176 0.02344 0.02519 -2.71161 D70 -0.51598 0.00008 0.00002 0.01981 0.01985 -0.49613 D71 -2.68732 0.00030 -0.00046 0.02177 0.02131 -2.66601 D72 1.51304 0.00006 0.00071 0.02157 0.02227 1.53532 D73 -2.63358 -0.00046 0.00092 0.02216 0.02310 -2.61048 D74 1.47826 -0.00024 0.00043 0.02412 0.02457 1.50283 D75 -0.60456 -0.00048 0.00160 0.02392 0.02553 -0.57903 D76 0.87413 0.00001 -0.00216 0.00256 0.00039 0.87452 D77 3.02499 -0.00001 -0.00136 0.00133 -0.00004 3.02495 D78 -1.20063 0.00057 -0.00147 0.00299 0.00151 -1.19913 D79 -1.24305 0.00021 -0.00228 0.00122 -0.00107 -1.24411 D80 0.90781 0.00019 -0.00149 -0.00001 -0.00150 0.90632 D81 2.96537 0.00077 -0.00160 0.00165 0.00005 2.96542 D82 3.02656 -0.00012 -0.00186 -0.00081 -0.00268 3.02388 D83 -1.10577 -0.00014 -0.00106 -0.00204 -0.00311 -1.10888 D84 0.95179 0.00044 -0.00117 -0.00039 -0.00156 0.95023 D85 1.76211 -0.00956 -0.01146 0.08475 0.07330 1.83540 D86 -2.43746 -0.00888 -0.01203 0.08357 0.07151 -2.36595 D87 -0.30651 -0.00578 -0.01074 0.09831 0.08758 -0.21893 D88 -2.76527 0.00023 -0.00078 -0.06335 -0.06412 -2.82939 D89 1.49649 -0.00018 -0.00106 -0.06134 -0.06239 1.43410 D90 1.35724 -0.00007 -0.00037 -0.06113 -0.06150 1.29574 D91 -0.66419 -0.00048 -0.00064 -0.05912 -0.05977 -0.72395 D92 -0.73197 0.00009 -0.00001 -0.06270 -0.06272 -0.79469 D93 -2.75339 -0.00032 -0.00029 -0.06070 -0.06099 -2.81438 D94 0.91765 0.00002 -0.00063 0.02615 0.02550 0.94315 D95 -1.32462 0.00034 -0.00051 0.02632 0.02579 -1.29882 D96 2.94306 0.00026 -0.00002 0.02772 0.02767 2.97074 D97 1.21443 -0.00013 0.00088 -0.01052 -0.00966 1.20477 D98 -2.85904 -0.00006 0.00145 -0.00669 -0.00526 -2.86430 D99 -0.82973 0.00016 0.00056 -0.00907 -0.00852 -0.83825 D100 -2.89592 -0.00094 0.00252 -0.01022 -0.00771 -2.90364 D101 -0.68621 -0.00088 0.00309 -0.00640 -0.00331 -0.68952 D102 1.34310 -0.00066 0.00221 -0.00878 -0.00657 1.33653 D103 -0.79955 -0.00040 0.00119 -0.01202 -0.01084 -0.81039 D104 1.41017 -0.00034 0.00175 -0.00820 -0.00644 1.40373 D105 -2.84371 -0.00011 0.00087 -0.01058 -0.00970 -2.85341 D106 2.49192 -0.00013 0.00423 0.02593 0.03014 2.52206 D107 0.35457 -0.00041 0.00359 0.02492 0.02853 0.38310 D108 -1.73203 -0.00032 0.00356 0.02632 0.02988 -1.70214 D109 0.93554 -0.00009 -0.00485 -0.00108 -0.00594 0.92960 D110 -1.16199 -0.00002 -0.00535 -0.00625 -0.01158 -1.17356 D111 3.06506 -0.00232 -0.00597 -0.00769 -0.01363 3.05143 D112 -1.02349 -0.00164 0.00402 0.01533 0.01937 -1.00412 D113 1.13531 -0.00104 0.00451 0.01554 0.02007 1.15538 D114 -3.05722 -0.00127 0.00433 0.01524 0.01959 -3.03762 D115 1.07240 0.00029 0.00352 0.01287 0.01641 1.08882 D116 -3.05198 0.00089 0.00401 0.01308 0.01711 -3.03487 D117 -0.96132 0.00065 0.00383 0.01279 0.01663 -0.94469 D118 3.09792 -0.00203 0.00362 0.00419 0.00780 3.10572 D119 -1.02646 -0.00143 0.00411 0.00440 0.00849 -1.01797 D120 1.06420 -0.00166 0.00393 0.00411 0.00802 1.07221 D121 -0.14489 -0.00005 0.00124 -0.01524 -0.01401 -0.15889 D122 1.94436 -0.00006 0.00092 -0.01862 -0.01770 1.92666 D123 -2.20633 0.00008 0.00086 -0.01801 -0.01715 -2.22348 D124 2.10175 -0.00018 0.00076 -0.01636 -0.01560 2.08616 D125 -2.09218 -0.00019 0.00044 -0.01973 -0.01929 -2.11147 D126 0.04031 -0.00006 0.00038 -0.01913 -0.01874 0.02157 D127 -2.13110 -0.00006 0.00028 -0.01538 -0.01509 -2.14620 D128 -0.04185 -0.00007 -0.00004 -0.01875 -0.01879 -0.06064 D129 2.09064 0.00006 -0.00010 -0.01815 -0.01824 2.07241 D130 -1.06864 0.00014 0.00235 0.00771 0.01003 -1.05861 D131 1.06387 0.00026 0.00156 0.00668 0.00821 1.07207 D132 3.10530 0.00002 0.00219 0.00742 0.00959 3.11489 D133 2.96502 0.00003 0.00248 0.01098 0.01348 2.97851 D134 -1.18566 0.00015 0.00169 0.00995 0.01166 -1.17400 D135 0.85578 -0.00009 0.00232 0.01069 0.01304 0.86881 D136 0.91102 -0.00006 0.00258 0.00753 0.01011 0.92114 D137 3.04353 0.00006 0.00179 0.00650 0.00829 3.05182 D138 -1.19822 -0.00017 0.00242 0.00724 0.00966 -1.18856 D139 -0.84733 0.00062 -0.00132 0.00787 0.00657 -0.84076 D140 -2.99850 0.00032 -0.00083 0.00967 0.00886 -2.98964 D141 1.23137 0.00036 -0.00078 0.00956 0.00879 1.24017 D142 -2.99173 0.00046 -0.00152 0.00575 0.00424 -2.98749 D143 1.14029 0.00017 -0.00102 0.00756 0.00653 1.14682 D144 -0.91302 0.00020 -0.00098 0.00744 0.00646 -0.90656 D145 1.20247 0.00005 -0.00067 0.00633 0.00566 1.20814 D146 -0.94870 -0.00024 -0.00017 0.00813 0.00796 -0.94074 D147 -3.00201 -0.00021 -0.00012 0.00802 0.00789 -2.99412 D148 2.96838 -0.00040 0.00160 -0.01152 -0.00990 2.95848 D149 -1.29315 -0.00004 0.00092 -0.00900 -0.00808 -1.30123 D150 -1.18308 -0.00063 0.00175 -0.00602 -0.00427 -1.18736 D151 0.83857 -0.00027 0.00107 -0.00351 -0.00245 0.83612 D152 0.91870 -0.00027 0.00148 -0.00778 -0.00630 0.91240 D153 2.94035 0.00009 0.00079 -0.00526 -0.00448 2.93588 D154 1.09054 -0.00002 0.00081 -0.01160 -0.01081 1.07973 D155 -3.03555 0.00216 0.00095 -0.01613 -0.01519 -3.05075 D156 -0.97938 0.00008 -0.00059 -0.01403 -0.01462 -0.99401 D157 -0.99307 -0.00046 0.00196 -0.00181 0.00018 -0.99290 D158 -3.13191 -0.00036 0.00009 0.00300 0.00313 -3.12878 D159 1.06457 0.00003 0.00063 0.00521 0.00585 1.07042 D160 -3.11010 -0.00102 0.00262 -0.00732 -0.00468 -3.11478 D161 1.03425 -0.00092 0.00075 -0.00251 -0.00173 1.03251 D162 -1.05246 -0.00054 0.00129 -0.00029 0.00099 -1.05147 D163 1.02740 -0.00071 0.00210 -0.00473 -0.00262 1.02479 D164 -1.11144 -0.00062 0.00023 0.00008 0.00033 -1.11110 D165 3.08505 -0.00023 0.00077 0.00230 0.00306 3.08810 D166 -2.57358 -0.00062 0.00185 -0.00896 -0.00712 -2.58070 D167 -0.48048 -0.00016 0.00077 -0.00875 -0.00798 -0.48846 D168 1.64918 -0.00047 0.00145 -0.00890 -0.00744 1.64174 D169 1.10875 0.00003 -0.00001 0.00377 0.00377 1.11253 D170 -3.05702 0.00005 -0.00062 0.00122 0.00058 -3.05644 D171 -1.02301 0.00002 -0.00036 0.00283 0.00248 -1.02054 D172 2.97952 -0.00016 -0.00147 -0.00324 -0.00471 2.97481 D173 0.86348 -0.00011 -0.00066 -0.00323 -0.00389 0.85959 D174 -1.23021 0.00025 -0.00075 -0.00230 -0.00305 -1.23326 D175 -0.96318 -0.00038 0.00397 0.02259 0.02656 -0.93662 D176 -3.02001 -0.00156 0.00245 0.01891 0.02138 -2.99863 D177 1.12153 -0.00095 0.00370 0.02018 0.02389 1.14541 D178 -3.02448 0.00070 0.00591 0.02196 0.02788 -2.99660 D179 1.20189 -0.00048 0.00440 0.01829 0.02269 1.22458 D180 -0.93976 0.00013 0.00565 0.01955 0.02520 -0.91456 D181 1.11907 0.00003 0.00404 0.02476 0.02881 1.14788 D182 -0.93775 -0.00115 0.00253 0.02109 0.02362 -0.91413 D183 -3.07940 -0.00054 0.00378 0.02235 0.02613 -3.05327 D184 1.25730 -0.00216 -0.00441 0.02494 0.02054 1.27784 D185 -2.84891 -0.00152 -0.00310 0.02714 0.02403 -2.82488 D186 -0.81030 -0.00107 -0.00310 0.02251 0.01940 -0.79090 D187 -2.94480 -0.00105 -0.00508 0.03008 0.02500 -2.91980 D188 -0.76783 -0.00041 -0.00377 0.03228 0.02850 -0.73933 D189 1.27078 0.00004 -0.00378 0.02764 0.02387 1.29465 D190 -0.80812 -0.00050 -0.00245 0.02533 0.02289 -0.78523 D191 1.36885 0.00013 -0.00114 0.02754 0.02639 1.39524 D192 -2.87572 0.00058 -0.00115 0.02290 0.02176 -2.85397 D193 0.96368 -0.00055 -0.00499 -0.01697 -0.02196 0.94173 D194 3.10072 0.00004 -0.00364 -0.01654 -0.02018 3.08055 D195 -1.13349 0.00057 -0.00477 -0.01769 -0.02245 -1.15594 D196 3.08625 -0.00122 -0.00175 -0.02553 -0.02728 3.05897 D197 -1.05990 -0.00063 -0.00041 -0.02510 -0.02550 -1.08540 D198 0.98908 -0.00010 -0.00154 -0.02625 -0.02777 0.96131 D199 -1.07861 -0.00116 -0.00262 -0.02224 -0.02486 -1.10347 D200 1.05843 -0.00058 -0.00128 -0.02181 -0.02308 1.03535 D201 3.10740 -0.00004 -0.00241 -0.02295 -0.02535 3.08205 D202 2.74838 0.00182 -0.00135 0.10096 0.09960 2.84798 D203 0.62218 0.00320 -0.00362 0.10415 0.10053 0.72271 D204 -1.48020 0.00237 -0.00278 0.09878 0.09601 -1.38419 D205 -1.52891 0.00082 0.00219 0.03114 0.03330 -1.49562 D206 2.64676 0.00067 0.00003 0.02615 0.02621 2.67297 D207 0.61232 -0.00012 0.00108 0.03032 0.03140 0.64372 D208 -2.77603 0.00001 -0.00142 -0.02980 -0.03120 -2.80723 D209 1.46699 -0.00085 -0.00197 -0.02552 -0.02747 1.43952 D210 1.37489 -0.00003 -0.00095 -0.03058 -0.03155 1.34334 D211 -0.66528 -0.00088 -0.00150 -0.02630 -0.02781 -0.69309 D212 -0.71393 -0.00000 -0.00214 -0.02586 -0.02800 -0.74193 D213 -2.75410 -0.00085 -0.00269 -0.02158 -0.02427 -2.77837 Item Value Threshold Converged? Maximum Force 0.011813 0.002500 NO RMS Force 0.001538 0.001667 YES Maximum Displacement 0.363685 0.010000 NO RMS Displacement 0.068378 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015007 1.188835 0.061403 2 6 0 -0.341334 0.483906 -0.047793 3 8 0 2.006918 0.491816 -0.708238 4 6 0 0.950808 2.617131 -0.516029 5 6 0 -1.469871 1.311402 0.598965 6 8 0 -0.250331 -0.772337 0.606441 7 6 0 2.783803 -0.425731 -0.009891 8 6 0 -0.138809 3.423624 0.190331 9 7 0 2.229901 3.331169 -0.465683 10 8 0 -2.729380 0.633416 0.456569 11 6 0 -1.542189 2.781351 0.149531 12 8 0 3.659523 0.345343 0.841666 13 6 0 3.608221 -1.264353 -1.018816 14 6 0 -3.190009 0.259568 -0.816024 15 7 0 -2.534303 3.495651 0.965292 16 6 0 4.930235 -0.177152 1.202799 17 6 0 4.930203 -0.537526 -1.297834 18 8 0 2.895812 -1.528182 -2.202379 19 8 0 -3.034297 -1.136998 -0.982491 20 6 0 -4.681649 0.604034 -0.969291 21 6 0 5.783937 -0.595117 -0.032226 22 6 0 4.834456 -1.292064 2.247976 23 7 0 5.544810 -1.097677 -2.508402 24 6 0 -3.635226 -1.899867 0.073333 25 6 0 -5.422928 -0.118011 0.147997 26 8 0 -4.859352 2.006263 -0.948984 27 8 0 6.909018 0.256238 -0.248209 28 8 0 4.234087 -0.754162 3.412500 29 6 0 -5.147538 -1.621881 0.076507 30 6 0 -3.260574 -3.353813 -0.195881 31 8 0 -6.814791 0.154001 0.042102 32 8 0 -5.819937 -2.191745 1.214427 33 7 0 -1.842368 -3.579926 0.117003 34 1 0 1.324800 1.231035 1.114364 35 1 0 -0.529158 0.367123 -1.126814 36 1 0 0.686991 2.511270 -1.578579 37 1 0 -1.298733 1.279121 1.681803 38 1 0 -0.809749 -1.427859 0.145110 39 1 0 2.147783 -1.053968 0.622343 40 1 0 0.145522 3.554232 1.248540 41 1 0 -0.175171 4.430090 -0.243080 42 1 0 2.947548 2.679607 -0.783869 43 1 0 2.459199 3.514482 0.513104 44 1 0 -1.920352 2.807465 -0.879508 45 1 0 3.841627 -2.224696 -0.518464 46 1 0 -2.617092 0.727315 -1.620910 47 1 0 -2.798591 4.358411 0.493936 48 1 0 -2.107654 3.775816 1.849156 49 1 0 5.434017 0.669702 1.683122 50 1 0 4.711670 0.513907 -1.512112 51 1 0 3.579203 -1.502193 -2.902943 52 1 0 -5.015218 0.194505 -1.936417 53 1 0 6.130853 -1.637094 0.096409 54 1 0 4.252759 -2.138455 1.846867 55 1 0 5.855409 -1.662797 2.454182 56 1 0 6.324113 -0.505803 -2.790231 57 1 0 5.946511 -2.015240 -2.306246 58 1 0 -3.216845 -1.591458 1.038972 59 1 0 -5.031952 0.269577 1.099926 60 1 0 -5.722086 2.182906 -0.542790 61 1 0 7.505319 0.175438 0.512147 62 1 0 4.034098 -1.485264 4.015340 63 1 0 -5.597295 -2.009415 -0.851360 64 1 0 -3.945782 -4.007721 0.373001 65 1 0 -3.418587 -3.556348 -1.261390 66 1 0 -7.241964 -0.529992 0.587139 67 1 0 -6.046021 -3.110360 1.008510 68 1 0 -1.508000 -4.424904 -0.342192 69 1 0 -1.730871 -3.738173 1.117888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2232086 0.0612230 0.0550952 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4012.5647429731 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90686106 A.U. after 12 cycles Convg = 0.3531D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009209556 RMS 0.001098462 Step number 36 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D-01 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- -2.18740 0.00069 0.00244 0.00265 0.00301 Eigenvalues --- 0.00393 0.00473 0.00511 0.00545 0.00645 Eigenvalues --- 0.00696 0.00748 0.00759 0.00798 0.00846 Eigenvalues --- 0.00953 0.01076 0.01122 0.01267 0.01301 Eigenvalues --- 0.01375 0.01398 0.01526 0.01640 0.01850 Eigenvalues --- 0.01936 0.02380 0.02875 0.02944 0.03065 Eigenvalues --- 0.03337 0.03570 0.03719 0.03857 0.04153 Eigenvalues --- 0.04176 0.04325 0.04366 0.04380 0.04419 Eigenvalues --- 0.04480 0.04487 0.04579 0.04654 0.04683 Eigenvalues --- 0.04711 0.04810 0.04865 0.04903 0.04933 Eigenvalues --- 0.05031 0.05109 0.05195 0.05207 0.05278 Eigenvalues --- 0.05294 0.05349 0.05502 0.05582 0.05615 Eigenvalues --- 0.05671 0.05801 0.05881 0.05935 0.06033 Eigenvalues --- 0.06348 0.06428 0.06571 0.06736 0.06796 Eigenvalues --- 0.06910 0.07112 0.07196 0.07254 0.07425 Eigenvalues --- 0.07604 0.08037 0.08420 0.08610 0.08852 Eigenvalues --- 0.08955 0.09312 0.09397 0.10144 0.10334 Eigenvalues --- 0.10627 0.11085 0.11913 0.12257 0.12489 Eigenvalues --- 0.12881 0.13188 0.13641 0.14747 0.15010 Eigenvalues --- 0.15714 0.15774 0.15932 0.15970 0.15975 Eigenvalues --- 0.15998 0.16002 0.16016 0.16027 0.16049 Eigenvalues --- 0.16076 0.16150 0.16166 0.16267 0.16328 Eigenvalues --- 0.16694 0.16988 0.17101 0.17710 0.18082 Eigenvalues --- 0.18398 0.18682 0.19076 0.19456 0.19748 Eigenvalues --- 0.20011 0.20516 0.21046 0.21666 0.21871 Eigenvalues --- 0.22501 0.22713 0.24799 0.24961 0.25507 Eigenvalues --- 0.25967 0.26113 0.26385 0.26985 0.27066 Eigenvalues --- 0.27083 0.27242 0.27567 0.27636 0.28043 Eigenvalues --- 0.28577 0.29364 0.30467 0.32307 0.32824 Eigenvalues --- 0.33172 0.34072 0.34155 0.34205 0.34272 Eigenvalues --- 0.34309 0.34315 0.34361 0.34383 0.34404 Eigenvalues --- 0.34418 0.34433 0.34493 0.34532 0.34552 Eigenvalues --- 0.34595 0.34673 0.34734 0.34860 0.35091 Eigenvalues --- 0.35325 0.35416 0.35754 0.35823 0.35970 Eigenvalues --- 0.36894 0.37207 0.37563 0.38120 0.38745 Eigenvalues --- 0.39468 0.40438 0.40809 0.41286 0.41454 Eigenvalues --- 0.41989 0.42322 0.42837 0.43683 0.43908 Eigenvalues --- 0.43924 0.43958 0.44027 0.44079 0.44111 Eigenvalues --- 0.44197 0.44226 0.47996 0.48975 0.51375 Eigenvalues --- 0.51462 0.51478 0.51621 0.51689 0.51792 Eigenvalues --- 0.525391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.187397 Eigenvector: 1 R1 -0.11994 R2 0.00519 R3 -0.01099 R4 0.00301 R5 -0.10400 R6 -0.08907 R7 0.09770 R8 -0.02247 R9 -0.01096 R10 -0.02317 R11 -0.01609 R12 0.08836 R13 -0.04459 R14 -0.02766 R15 -0.03361 R16 -0.00478 R17 0.03555 R18 0.03459 R19 0.01594 R20 0.00160 R21 -0.00026 R22 0.00252 R23 -0.00123 R24 0.12884 R25 0.00465 R26 -0.01044 R27 -0.02737 R28 -0.06748 R29 0.03930 R30 -0.02767 R31 -0.21061 R32 0.00587 R33 -0.03830 R34 0.00465 R35 0.00882 R36 -0.04374 R37 -0.03329 R38 -0.00162 R39 0.00828 R40 0.04513 R41 0.00203 R42 -0.01544 R43 -0.03349 R44 -0.08106 R45 0.09805 R46 -0.01429 R47 0.02357 R48 0.00285 R49 -0.00769 R50 0.01922 R51 0.01131 R52 0.00853 R53 0.00669 R54 -0.02186 R55 -0.01734 R56 0.00501 R57 -0.08048 R58 -0.07724 R59 0.00474 R60 -0.03863 R61 -0.00468 R62 -0.00779 R63 0.08251 R64 0.00139 R65 0.00225 R66 0.02034 R67 0.02570 R68 0.06425 R69 -0.01579 R70 0.01671 R71 0.01590 A1 0.12036 A2 -0.07190 A3 -0.01829 A4 -0.07632 A5 -0.01026 A6 0.05592 A7 0.09012 A8 -0.15433 A9 -0.05900 A10 0.00444 A11 -0.01488 A12 0.13368 A13 -0.04161 A14 0.01098 A15 -0.05234 A16 -0.00580 A17 0.03655 A18 0.00551 A19 0.00497 A20 0.09920 A21 -0.01026 A22 -0.05757 A23 -0.11230 A24 0.00786 A25 0.07806 A26 0.06084 A27 0.01318 A28 -0.01515 A29 -0.00574 A30 0.00517 A31 -0.04199 A32 0.04296 A33 0.01897 A34 0.00257 A35 -0.01048 A36 -0.01885 A37 0.00722 A38 -0.00087 A39 -0.04173 A40 0.00208 A41 0.00805 A42 0.41528 A43 -0.04390 A44 0.03967 A45 -0.00177 A46 0.01368 A47 0.02593 A48 -0.03341 A49 0.02037 A50 -0.04839 A51 0.07503 A52 0.00041 A53 -0.01374 A54 0.03175 A55 -0.04514 A56 -0.03827 A57 -0.10120 A58 0.10515 A59 0.08367 A60 0.05010 A61 -0.09246 A62 -0.02705 A63 0.00858 A64 -0.00675 A65 -0.02989 A66 0.00234 A67 0.01430 A68 0.03419 A69 -0.00251 A70 -0.02038 A71 0.02253 A72 -0.03455 A73 0.02197 A74 0.01322 A75 -0.00644 A76 -0.01561 A77 0.00605 A78 -0.01734 A79 -0.08695 A80 0.02600 A81 0.02093 A82 0.01629 A83 0.03848 A84 -0.01556 A85 0.00789 A86 -0.01615 A87 0.01082 A88 0.00512 A89 -0.00629 A90 -0.00132 A91 -0.00830 A92 0.00175 A93 -0.00119 A94 -0.00457 A95 0.00152 A96 0.01101 A97 -0.02972 A98 0.03363 A99 -0.01110 A100 -0.01671 A101 0.05240 A102 -0.02672 A103 -0.05581 A104 0.03298 A105 0.01290 A106 0.05060 A107 0.01261 A108 -0.04303 A109 -0.01963 A110 -0.02710 A111 0.02600 A112 0.06649 A113 0.00684 A114 0.01341 A115 -0.00614 A116 0.00641 A117 0.04380 A118 -0.02560 A119 -0.01547 A120 -0.00683 A121 0.05132 A122 -0.05435 A123 -0.00226 A124 0.01160 A125 -0.01551 A126 0.00785 A127 -0.11482 A128 0.04048 A129 -0.02280 A130 -0.01265 A131 -0.00985 D1 0.03344 D2 0.07367 D3 0.02847 D4 -0.02992 D5 0.01031 D6 -0.03489 D7 -0.01899 D8 0.02124 D9 -0.02396 D10 0.00584 D11 0.07154 D12 0.05370 D13 -0.02592 D14 -0.00810 D15 -0.03497 D16 0.03227 D17 0.05008 D18 0.02321 D19 0.00647 D20 0.02428 D21 -0.00259 D22 -0.01453 D23 0.06176 D24 0.01072 D25 -0.14731 D26 -0.07102 D27 -0.12205 D28 0.01271 D29 0.08900 D30 0.03796 D31 0.06630 D32 0.04905 D33 -0.02307 D34 0.09391 D35 0.08843 D36 0.04856 D37 -0.00294 D38 -0.01260 D39 -0.01789 D40 0.02995 D41 0.02030 D42 0.01501 D43 -0.00049 D44 -0.01015 D45 -0.01544 D46 -0.03139 D47 -0.02132 D48 -0.02744 D49 -0.01737 D50 0.00203 D51 0.01210 D52 -0.03650 D53 -0.05934 D54 -0.01492 D55 0.02596 D56 0.01115 D57 0.03069 D58 -0.00333 D59 -0.01814 D60 0.00140 D61 0.00234 D62 -0.01248 D63 0.00707 D64 -0.00152 D65 -0.00916 D66 0.01980 D67 0.00606 D68 0.00716 D69 0.01907 D70 -0.00393 D71 -0.00283 D72 0.00908 D73 0.01677 D74 0.01787 D75 0.02978 D76 -0.02405 D77 0.00448 D78 -0.01145 D79 -0.02602 D80 0.00251 D81 -0.01342 D82 -0.01834 D83 0.01019 D84 -0.00574 D85 0.23888 D86 0.25583 D87 0.13667 D88 -0.01186 D89 0.00656 D90 0.00558 D91 0.02400 D92 -0.01219 D93 0.00624 D94 0.00294 D95 -0.02065 D96 -0.00596 D97 0.00674 D98 0.01546 D99 -0.00982 D100 0.05831 D101 0.06703 D102 0.04176 D103 0.01476 D104 0.02348 D105 -0.00179 D106 0.01195 D107 0.03014 D108 0.02874 D109 -0.13637 D110 -0.04129 D111 -0.00201 D112 0.06123 D113 0.04124 D114 0.04976 D115 0.00582 D116 -0.01416 D117 -0.00565 D118 0.06227 D119 0.04229 D120 0.05080 D121 -0.00319 D122 -0.00181 D123 -0.00672 D124 0.00391 D125 0.00528 D126 0.00038 D127 -0.00303 D128 -0.00166 D129 -0.00656 D130 -0.00714 D131 -0.01697 D132 -0.00346 D133 0.00268 D134 -0.00716 D135 0.00636 D136 -0.00076 D137 -0.01059 D138 0.00292 D139 -0.03327 D140 -0.02152 D141 -0.01943 D142 -0.01492 D143 -0.00318 D144 -0.00108 D145 0.00134 D146 0.01308 D147 0.01518 D148 0.01198 D149 0.00043 D150 0.02390 D151 0.01235 D152 0.01254 D153 0.00099 D154 -0.01625 D155 -0.06149 D156 -0.03075 D157 0.04027 D158 0.02369 D159 0.01048 D160 0.05808 D161 0.04150 D162 0.02829 D163 0.03867 D164 0.02210 D165 0.00888 D166 0.05890 D167 -0.02298 D168 0.02687 D169 -0.00148 D170 0.00194 D171 -0.00337 D172 -0.00202 D173 0.00412 D174 -0.00780 D175 0.02635 D176 0.05882 D177 0.03121 D178 0.00649 D179 0.03895 D180 0.01135 D181 0.00351 D182 0.03598 D183 0.00837 D184 0.01538 D185 0.02711 D186 0.00601 D187 -0.00222 D188 0.00951 D189 -0.01159 D190 0.01143 D191 0.02317 D192 0.00207 D193 0.01559 D194 0.00378 D195 -0.02470 D196 0.05262 D197 0.04081 D198 0.01233 D199 0.05459 D200 0.04279 D201 0.01430 D202 -0.06366 D203 -0.12282 D204 -0.09321 D205 -0.04292 D206 -0.02213 D207 0.01296 D208 -0.02582 D209 0.00717 D210 -0.00159 D211 0.03139 D212 -0.00812 D213 0.02487 Cosine: 0.199 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.65803 0.76968 -0.34622 0.21550 -0.29699 Cosine: 0.805 > 0.670 Length: 0.659 GDIIS step was calculated using 5 of the last 36 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.05035754 RMS(Int)= 0.00050662 Iteration 2 RMS(Cart)= 0.00112333 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001440 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89598 0.00019 0.00150 -0.00282 -0.00132 2.89466 R2 2.71363 -0.00002 0.00026 0.00113 0.00139 2.71502 R3 2.91384 -0.00009 0.00052 -0.00097 -0.00046 2.91338 R4 2.07567 -0.00001 -0.00012 -0.00023 -0.00035 2.07532 R5 2.91327 0.00388 0.00102 -0.00062 0.00039 2.91366 R6 2.68211 0.00298 -0.00016 0.00129 0.00114 2.68325 R7 2.08145 -0.00149 -0.00002 -0.00042 -0.00045 2.08100 R8 2.62742 0.00008 0.00031 -0.00002 0.00029 2.62771 R9 2.88865 0.00064 -0.00079 0.00093 0.00015 2.88880 R10 2.76989 0.00013 0.00012 -0.00041 -0.00029 2.76960 R11 2.07854 0.00023 0.00004 0.00012 0.00016 2.07870 R12 2.71642 -0.00325 0.00076 -0.00097 -0.00020 2.71621 R13 2.90795 0.00009 0.00025 0.00006 0.00031 2.90826 R14 2.07256 0.00026 -0.00016 -0.00075 -0.00091 2.07165 R15 1.84718 -0.00031 0.00062 0.00021 0.00084 1.84802 R16 2.72972 -0.00002 0.00054 -0.00005 0.00049 2.73021 R17 2.92809 -0.00044 -0.00044 0.00075 0.00031 2.92840 R18 2.06916 -0.00037 -0.00013 0.00066 0.00053 2.06969 R19 2.91756 -0.00063 -0.00020 -0.00099 -0.00119 2.91637 R20 2.08531 -0.00013 0.00001 -0.00007 -0.00006 2.08525 R21 2.07194 -0.00002 0.00002 0.00007 0.00009 2.07203 R22 1.92788 0.00006 -0.00007 0.00009 0.00003 1.92791 R23 1.93104 0.00005 -0.00006 0.00013 0.00007 1.93111 R24 2.65332 -0.00423 -0.00127 -0.00124 -0.00251 2.65082 R25 2.77731 -0.00009 -0.00004 -0.00015 -0.00019 2.77712 R26 2.07234 0.00053 0.00032 -0.00055 -0.00023 2.07212 R27 2.68456 0.00058 -0.00012 0.00044 0.00033 2.68489 R28 2.89922 0.00140 -0.00003 -0.00053 -0.00056 2.89865 R29 2.65771 -0.00135 0.00020 -0.00021 -0.00002 2.65769 R30 2.09333 0.00058 -0.00001 -0.00031 -0.00032 2.09300 R31 2.67405 0.00305 0.00051 0.00025 0.00076 2.67481 R32 2.90744 -0.00039 0.00045 0.00152 0.00198 2.90942 R33 2.06566 0.00082 0.00038 0.00003 0.00040 2.06606 R34 1.92379 0.00007 -0.00011 0.00008 -0.00002 1.92377 R35 1.92876 0.00000 -0.00012 0.00020 0.00009 1.92885 R36 2.94506 0.00098 -0.00007 -0.00001 -0.00008 2.94497 R37 2.89356 0.00046 0.00001 0.00022 0.00023 2.89379 R38 2.07153 -0.00001 0.00004 -0.00000 0.00004 2.07157 R39 2.88698 -0.00020 -0.00015 0.00017 0.00002 2.88700 R40 2.77538 -0.00098 0.00040 -0.00049 -0.00009 2.77529 R41 2.06939 -0.00009 0.00001 -0.00022 -0.00022 2.06917 R42 1.85009 0.00019 0.00011 -0.00010 0.00002 1.85010 R43 2.71085 0.00034 -0.00022 -0.00096 -0.00120 2.70965 R44 2.87783 0.00151 0.00000 0.00133 0.00135 2.87918 R45 2.67130 -0.00156 0.00003 0.00017 0.00020 2.67150 R46 2.08240 0.00007 -0.00014 -0.00014 -0.00027 2.08213 R47 2.69726 -0.00046 0.00005 -0.00009 -0.00004 2.69721 R48 2.08951 0.00001 -0.00009 -0.00000 -0.00010 2.08941 R49 2.67641 0.00003 -0.00005 -0.00003 -0.00008 2.67633 R50 2.08353 -0.00041 0.00012 -0.00035 -0.00024 2.08330 R51 2.08924 -0.00022 0.00007 -0.00015 -0.00008 2.08916 R52 1.92442 -0.00021 0.00010 -0.00001 0.00009 1.92451 R53 1.93099 -0.00017 0.00014 -0.00016 -0.00001 1.93098 R54 2.90574 0.00068 -0.00110 -0.00120 -0.00231 2.90343 R55 2.88256 -0.00172 -0.00012 -0.00120 -0.00132 2.88124 R56 2.07235 0.00000 -0.00027 -0.00024 -0.00051 2.07184 R57 2.89232 0.00165 0.00039 0.00026 0.00065 2.89297 R58 2.68746 0.00130 -0.00072 0.00029 -0.00043 2.68703 R59 2.07806 -0.00015 0.00031 -0.00021 0.00011 2.07817 R60 1.83265 0.00054 -0.00019 -0.00018 -0.00037 1.83228 R61 1.83240 0.00007 0.00002 0.00003 0.00005 1.83244 R62 1.83013 0.00016 -0.00003 0.00014 0.00011 1.83024 R63 2.71998 -0.00164 0.00077 0.00048 0.00124 2.72122 R64 2.08162 -0.00025 0.00012 -0.00057 -0.00045 2.08117 R65 2.77753 -0.00009 0.00073 0.00141 0.00214 2.77967 R66 2.08790 -0.00027 -0.00024 -0.00077 -0.00102 2.08688 R67 2.07121 -0.00042 -0.00022 0.00025 0.00003 2.07124 R68 1.83934 -0.00067 0.00024 0.00026 0.00051 1.83985 R69 1.82959 0.00025 -0.00004 0.00005 0.00000 1.82959 R70 1.92404 -0.00045 0.00004 -0.00006 -0.00002 1.92402 R71 1.92645 -0.00049 0.00011 -0.00009 0.00002 1.92647 A1 1.92825 -0.00190 0.00057 -0.00200 -0.00139 1.92686 A2 1.94180 0.00116 0.00001 0.00044 0.00038 1.94219 A3 1.91304 0.00036 0.00007 -0.00051 -0.00043 1.91261 A4 1.85216 0.00106 -0.00026 0.00347 0.00322 1.85539 A5 1.91519 0.00014 -0.00026 -0.00049 -0.00075 1.91444 A6 1.91256 -0.00082 -0.00016 -0.00082 -0.00097 1.91158 A7 1.95099 -0.00186 0.00038 0.00133 0.00165 1.95264 A8 1.89394 0.00077 -0.00103 0.00132 0.00031 1.89425 A9 1.84367 0.00133 0.00058 0.00076 0.00133 1.84500 A10 1.90567 0.00225 0.00012 -0.00287 -0.00269 1.90298 A11 1.92097 -0.00003 -0.00109 -0.00145 -0.00250 1.91848 A12 1.94835 -0.00258 0.00108 0.00112 0.00214 1.95049 A13 2.02315 0.00006 0.00079 -0.00310 -0.00231 2.02084 A14 1.92341 0.00027 -0.00055 -0.00178 -0.00238 1.92103 A15 1.98455 0.00038 0.00085 -0.00127 -0.00040 1.98415 A16 1.85730 0.00020 -0.00035 0.00235 0.00200 1.85930 A17 1.92746 -0.00051 -0.00017 0.00004 -0.00011 1.92735 A18 1.90308 -0.00033 0.00028 0.00063 0.00092 1.90400 A19 1.86437 -0.00002 -0.00006 0.00027 0.00020 1.86457 A20 1.92483 -0.00164 0.00139 -0.00450 -0.00305 1.92179 A21 2.00933 0.00073 0.00130 0.00212 0.00334 2.01267 A22 1.85895 0.00083 0.00057 0.00008 0.00067 1.85961 A23 1.96106 0.00115 -0.00579 0.00030 -0.00549 1.95557 A24 1.79327 0.00022 0.00155 -0.00009 0.00146 1.79473 A25 1.90055 -0.00137 0.00138 0.00201 0.00339 1.90393 A26 1.91700 -0.00008 0.00132 0.00494 0.00626 1.92326 A27 1.85727 -0.00022 0.00030 0.00072 0.00103 1.85830 A28 1.90437 0.00016 -0.00034 0.00019 -0.00015 1.90422 A29 1.92207 0.00004 -0.00002 -0.00066 -0.00068 1.92139 A30 1.92859 -0.00012 -0.00009 -0.00032 -0.00040 1.92818 A31 1.89444 0.00088 -0.00027 0.00007 -0.00021 1.89423 A32 1.95465 -0.00072 0.00042 0.00002 0.00044 1.95508 A33 2.00010 -0.00018 0.00031 -0.00168 -0.00144 1.99866 A34 1.89854 -0.00023 0.00001 -0.00137 -0.00134 1.89720 A35 1.90211 0.00026 0.00025 0.00126 0.00153 1.90365 A36 1.88472 0.00033 -0.00062 0.00197 0.00136 1.88608 A37 1.91908 -0.00022 0.00009 -0.00014 -0.00002 1.91906 A38 1.85352 0.00007 -0.00008 0.00006 -0.00003 1.85349 A39 1.86714 0.00086 -0.00061 0.00065 0.00004 1.86718 A40 1.89242 -0.00009 -0.00008 -0.00076 -0.00084 1.89158 A41 1.82912 -0.00018 0.00024 -0.00070 -0.00047 1.82866 A42 2.09765 -0.00921 -0.00302 0.00021 -0.00281 2.09484 A43 1.92511 -0.00003 0.00273 0.00032 0.00300 1.92811 A44 1.91121 -0.00036 -0.00053 -0.00063 -0.00116 1.91005 A45 1.88916 0.00009 -0.00043 -0.00165 -0.00205 1.88711 A46 1.97877 0.00001 -0.00018 0.00153 0.00136 1.98014 A47 1.90534 -0.00005 -0.00110 0.00067 -0.00043 1.90492 A48 1.85093 0.00036 -0.00064 -0.00041 -0.00107 1.84987 A49 2.08956 -0.00049 0.00180 -0.00122 0.00058 2.09014 A50 1.89703 0.00093 -0.00056 0.00019 -0.00036 1.89667 A51 1.96058 -0.00152 -0.00020 -0.00001 -0.00021 1.96036 A52 1.86211 0.00004 -0.00042 0.00074 0.00032 1.86243 A53 1.95228 0.00023 0.00104 -0.00088 0.00016 1.95245 A54 1.88736 -0.00064 -0.00024 0.00097 0.00073 1.88809 A55 1.90099 0.00098 0.00031 -0.00090 -0.00059 1.90039 A56 1.91060 -0.00162 0.00158 0.00028 0.00185 1.91245 A57 1.92702 0.00248 -0.00341 -0.00204 -0.00546 1.92156 A58 1.96221 -0.00152 0.00094 0.00310 0.00408 1.96629 A59 1.89224 -0.00032 -0.00087 0.00165 0.00076 1.89300 A60 1.85253 -0.00097 0.00192 -0.00475 -0.00281 1.84972 A61 1.91663 0.00181 -0.00003 0.00166 0.00166 1.91830 A62 1.90726 0.00066 0.00044 -0.00004 0.00040 1.90765 A63 1.90911 -0.00031 0.00006 0.00013 0.00019 1.90930 A64 1.85131 0.00009 0.00042 -0.00048 -0.00005 1.85125 A65 1.96836 0.00057 0.00080 -0.00076 0.00005 1.96841 A66 1.96641 -0.00006 -0.00039 -0.00000 -0.00040 1.96601 A67 1.81144 -0.00030 0.00021 -0.00024 -0.00004 1.81141 A68 1.96050 -0.00064 0.00046 0.00047 0.00093 1.96143 A69 1.87829 0.00002 -0.00082 0.00090 0.00008 1.87838 A70 1.86728 0.00046 -0.00040 -0.00035 -0.00075 1.86653 A71 1.88915 -0.00049 -0.00104 0.00092 -0.00012 1.88904 A72 1.90690 0.00072 0.00058 -0.00041 0.00017 1.90707 A73 1.89494 -0.00038 0.00050 -0.00021 0.00029 1.89523 A74 2.02040 -0.00031 -0.00044 0.00108 0.00064 2.02103 A75 1.88580 0.00013 0.00045 -0.00096 -0.00052 1.88528 A76 1.86338 0.00032 0.00004 -0.00051 -0.00047 1.86291 A77 1.81690 -0.00040 0.00010 -0.00012 -0.00002 1.81688 A78 1.97378 -0.00031 -0.00220 -0.00292 -0.00518 1.96860 A79 1.86782 0.00120 -0.00143 0.00074 -0.00071 1.86712 A80 1.92041 -0.00010 -0.00057 0.00055 -0.00001 1.92040 A81 1.87308 -0.00062 0.00098 -0.00065 0.00034 1.87342 A82 1.98077 -0.00027 0.00045 -0.00090 -0.00045 1.98033 A83 1.89689 -0.00046 0.00012 0.00103 0.00116 1.89805 A84 1.92112 0.00023 0.00045 -0.00073 -0.00029 1.92084 A85 1.91800 -0.00016 0.00007 0.00007 0.00015 1.91815 A86 1.97332 0.00030 -0.00022 0.00037 0.00015 1.97347 A87 1.90965 -0.00016 -0.00018 0.00031 0.00013 1.90978 A88 1.86779 -0.00004 0.00051 -0.00060 -0.00009 1.86770 A89 1.88308 0.00004 -0.00013 0.00000 -0.00013 1.88295 A90 1.90962 0.00001 -0.00004 -0.00019 -0.00023 1.90939 A91 1.88727 0.00015 -0.00012 -0.00033 -0.00045 1.88682 A92 1.92158 -0.00009 0.00015 0.00024 0.00039 1.92197 A93 1.88989 0.00006 0.00003 0.00024 0.00027 1.89016 A94 1.94661 0.00015 -0.00001 0.00022 0.00021 1.94682 A95 1.94491 -0.00002 -0.00032 0.00005 -0.00027 1.94464 A96 1.87301 -0.00024 0.00028 -0.00040 -0.00013 1.87289 A97 1.90359 0.00084 -0.00042 0.00118 0.00076 1.90435 A98 1.92189 -0.00067 -0.00006 0.00006 0.00000 1.92189 A99 1.85023 0.00016 -0.00043 0.00063 0.00019 1.85042 A100 1.89376 0.00064 -0.00227 -0.00408 -0.00641 1.88735 A101 1.84845 -0.00256 -0.00097 0.00046 -0.00047 1.84798 A102 1.91635 0.00084 0.00036 -0.00005 0.00032 1.91667 A103 1.99791 0.00364 0.00302 0.00527 0.00831 2.00623 A104 1.89923 -0.00117 0.00044 -0.00048 -0.00003 1.89920 A105 1.90685 -0.00139 -0.00071 -0.00124 -0.00195 1.90490 A106 1.92199 -0.00033 0.00038 0.00051 0.00089 1.92288 A107 1.90824 -0.00067 0.00195 -0.00080 0.00118 1.90942 A108 1.87017 0.00086 -0.00108 -0.00034 -0.00142 1.86875 A109 1.93966 0.00064 -0.00025 0.00040 0.00017 1.93983 A110 1.89946 -0.00019 -0.00088 0.00007 -0.00080 1.89866 A111 1.92305 -0.00030 -0.00021 0.00014 -0.00009 1.92296 A112 1.87395 -0.00099 0.00208 -0.00093 0.00115 1.87510 A113 1.89271 -0.00018 0.00014 -0.00052 -0.00038 1.89233 A114 1.88877 -0.00020 0.00016 0.00042 0.00058 1.88935 A115 1.93338 -0.00071 -0.00103 -0.00568 -0.00673 1.92665 A116 1.97090 0.00031 0.00056 0.00370 0.00428 1.97518 A117 1.91370 -0.00065 0.00097 -0.00006 0.00090 1.91461 A118 1.84215 0.00022 -0.00071 0.00049 -0.00019 1.84196 A119 1.88763 0.00088 0.00039 0.00049 0.00087 1.88850 A120 1.91336 0.00003 -0.00026 0.00098 0.00071 1.91407 A121 1.92416 -0.00549 -0.00252 -0.00226 -0.00478 1.91938 A122 1.89751 0.00232 0.00229 0.00109 0.00337 1.90088 A123 1.88841 0.00135 -0.00011 0.00125 0.00115 1.88955 A124 1.97985 0.00155 -0.00063 -0.00061 -0.00123 1.97862 A125 1.89402 0.00117 0.00048 -0.00021 0.00028 1.89430 A126 1.87735 -0.00076 0.00056 0.00089 0.00146 1.87880 A127 1.82701 0.00216 -0.00103 -0.00007 -0.00110 1.82592 A128 1.89293 -0.00069 0.00008 -0.00008 -0.00001 1.89292 A129 1.92681 0.00023 0.00152 -0.00207 -0.00056 1.92625 A130 1.91603 0.00074 0.00015 0.00007 0.00022 1.91625 A131 1.85256 0.00032 0.00011 0.00022 0.00033 1.85289 D1 -3.00011 0.00005 0.00041 -0.00067 -0.00025 -3.00036 D2 1.18050 -0.00210 0.00065 0.00120 0.00187 1.18237 D3 -0.91093 -0.00019 -0.00030 -0.00121 -0.00154 -0.91246 D4 -0.94755 0.00089 0.00043 0.00264 0.00310 -0.94444 D5 -3.05013 -0.00126 0.00068 0.00451 0.00522 -3.04490 D6 1.14163 0.00064 -0.00027 0.00210 0.00182 1.14345 D7 1.17051 0.00086 0.00028 0.00156 0.00185 1.17235 D8 -0.93207 -0.00129 0.00052 0.00342 0.00396 -0.92811 D9 -3.02350 0.00061 -0.00042 0.00101 0.00056 -3.02294 D10 -1.65854 -0.00005 0.00178 -0.01153 -0.00976 -1.66829 D11 2.51772 -0.00103 0.00164 -0.01304 -0.01139 2.50633 D12 0.45276 -0.00073 0.00211 -0.01377 -0.01166 0.44109 D13 0.98921 0.00044 0.00303 0.00410 0.00711 0.99631 D14 -3.11922 0.00027 0.00301 0.00180 0.00480 -3.11442 D15 -1.07175 0.00058 0.00319 0.00294 0.00612 -1.06563 D16 3.08735 -0.00055 0.00358 0.00406 0.00763 3.09498 D17 -1.02108 -0.00073 0.00356 0.00177 0.00533 -1.01576 D18 1.02639 -0.00041 0.00374 0.00290 0.00665 1.03304 D19 -1.12913 -0.00022 0.00305 0.00500 0.00804 -1.12109 D20 1.04562 -0.00040 0.00302 0.00271 0.00574 1.05136 D21 3.09310 -0.00008 0.00321 0.00385 0.00706 3.10016 D22 3.12292 0.00010 -0.01208 -0.00957 -0.02164 3.10128 D23 0.88169 -0.00065 -0.00633 -0.00776 -0.01411 0.86758 D24 -1.22666 0.00003 -0.00930 -0.01170 -0.02100 -1.24766 D25 -1.06455 0.00138 -0.01303 -0.00898 -0.02200 -1.08655 D26 2.97741 0.00062 -0.00728 -0.00717 -0.01447 2.96294 D27 0.86905 0.00130 -0.01025 -0.01111 -0.02136 0.84769 D28 1.07983 -0.00038 -0.01233 -0.01041 -0.02272 1.05711 D29 -1.16140 -0.00113 -0.00658 -0.00860 -0.01519 -1.17659 D30 3.01343 -0.00045 -0.00955 -0.01254 -0.02208 2.99135 D31 -2.55097 -0.00028 0.06923 0.01762 0.08682 -2.46415 D32 1.60175 0.00014 0.06931 0.01693 0.08626 1.68801 D33 -0.52619 0.00034 0.06986 0.01998 0.08985 -0.43634 D34 -1.24051 -0.00146 0.00762 0.00856 0.01617 -1.22433 D35 2.96156 -0.00128 0.00773 0.00842 0.01615 2.97771 D36 0.80947 -0.00051 0.00745 0.00870 0.01615 0.82562 D37 -0.97146 -0.00004 -0.00062 -0.00579 -0.00639 -0.97785 D38 1.13958 0.00009 -0.00121 -0.00539 -0.00658 1.13300 D39 -3.12990 0.00018 -0.00116 -0.00538 -0.00652 -3.13642 D40 3.10455 -0.00036 -0.00119 -0.00287 -0.00405 3.10050 D41 -1.06759 -0.00022 -0.00177 -0.00247 -0.00425 -1.07184 D42 0.94611 -0.00013 -0.00173 -0.00246 -0.00418 0.94193 D43 1.06111 0.00016 -0.00119 -0.00360 -0.00479 1.05632 D44 -3.11104 0.00029 -0.00178 -0.00319 -0.00498 -3.11602 D45 -1.09734 0.00038 -0.00173 -0.00319 -0.00492 -1.10226 D46 0.78172 0.00044 -0.00577 0.00147 -0.00428 0.77744 D47 -1.18241 0.00028 -0.00570 0.00232 -0.00337 -1.18578 D48 2.95430 0.00068 -0.00599 -0.00181 -0.00781 2.94648 D49 0.99016 0.00052 -0.00593 -0.00096 -0.00690 0.98326 D50 -1.26164 -0.00001 -0.00577 -0.00087 -0.00665 -1.26829 D51 3.05741 -0.00017 -0.00571 -0.00002 -0.00574 3.05167 D52 -0.97151 0.00076 0.00066 -0.01002 -0.00938 -0.98089 D53 1.29579 0.00131 -0.00121 -0.01070 -0.01191 1.28388 D54 -2.94755 0.00036 -0.00140 -0.00824 -0.00963 -2.95718 D55 -0.82154 -0.00063 0.00749 0.00544 0.01294 -0.80859 D56 -3.01083 -0.00036 0.00622 0.00372 0.00993 -3.00090 D57 1.26196 -0.00065 0.00749 0.00544 0.01292 1.27488 D58 -3.04459 0.00000 0.00958 0.00966 0.01927 -3.02532 D59 1.04930 0.00027 0.00830 0.00794 0.01626 1.06556 D60 -0.96110 -0.00002 0.00957 0.00966 0.01926 -0.94184 D61 1.26395 -0.00008 0.01009 0.00841 0.01852 1.28247 D62 -0.92535 0.00019 0.00882 0.00669 0.01551 -0.90984 D63 -2.93574 -0.00011 0.01009 0.00841 0.01850 -2.91724 D64 -2.63920 -0.00005 0.00640 -0.00300 0.00340 -2.63580 D65 -0.57396 -0.00004 0.00612 -0.00251 0.00361 -0.57035 D66 1.57576 -0.00044 0.00641 -0.00265 0.00375 1.57952 D67 1.54013 -0.00005 -0.00457 0.00178 -0.00279 1.53733 D68 -0.62975 0.00003 -0.00537 0.00277 -0.00260 -0.63235 D69 -2.71161 -0.00031 -0.00536 0.00340 -0.00195 -2.71357 D70 -0.49613 0.00019 -0.00469 0.00097 -0.00372 -0.49985 D71 -2.66601 0.00027 -0.00549 0.00196 -0.00352 -2.66953 D72 1.53532 -0.00007 -0.00547 0.00259 -0.00288 1.53244 D73 -2.61048 -0.00036 -0.00456 0.00110 -0.00347 -2.61395 D74 1.50283 -0.00028 -0.00536 0.00209 -0.00327 1.49956 D75 -0.57903 -0.00062 -0.00534 0.00272 -0.00263 -0.58166 D76 0.87452 0.00033 -0.00403 0.00113 -0.00292 0.87160 D77 3.02495 -0.00015 -0.00282 0.00165 -0.00117 3.02379 D78 -1.19913 0.00027 -0.00450 0.00254 -0.00194 -1.20107 D79 -1.24411 0.00051 -0.00379 0.00254 -0.00125 -1.24537 D80 0.90632 0.00002 -0.00258 0.00307 0.00050 0.90682 D81 2.96542 0.00045 -0.00425 0.00396 -0.00028 2.96515 D82 3.02388 0.00036 -0.00340 0.00145 -0.00197 3.02191 D83 -1.10888 -0.00012 -0.00219 0.00197 -0.00022 -1.10909 D84 0.95023 0.00030 -0.00386 0.00286 -0.00099 0.94924 D85 1.83540 -0.00621 -0.02766 -0.00816 -0.03581 1.79959 D86 -2.36595 -0.00609 -0.02987 -0.00720 -0.03707 -2.40302 D87 -0.21893 -0.00301 -0.03170 -0.00434 -0.03604 -0.25497 D88 -2.82939 -0.00002 0.01618 0.00537 0.02154 -2.80786 D89 1.43410 -0.00032 0.01540 0.00590 0.02127 1.45537 D90 1.29574 0.00029 0.01318 0.00434 0.01754 1.31328 D91 -0.72395 -0.00002 0.01239 0.00486 0.01728 -0.70668 D92 -0.79469 0.00011 0.01507 0.00290 0.01798 -0.77671 D93 -2.81438 -0.00019 0.01429 0.00343 0.01772 -2.79666 D94 0.94315 0.00019 -0.00581 0.00482 -0.00099 0.94217 D95 -1.29882 0.00064 -0.00681 0.00483 -0.00197 -1.30080 D96 2.97074 0.00030 -0.00627 0.00538 -0.00088 2.96985 D97 1.20477 -0.00013 0.00301 -0.00129 0.00171 1.20648 D98 -2.86430 -0.00037 0.00213 0.00041 0.00255 -2.86175 D99 -0.83825 0.00019 0.00277 -0.00054 0.00224 -0.83602 D100 -2.90364 -0.00126 0.00307 -0.00177 0.00130 -2.90234 D101 -0.68952 -0.00149 0.00219 -0.00007 0.00213 -0.68739 D102 1.33653 -0.00093 0.00283 -0.00101 0.00182 1.33835 D103 -0.81039 -0.00033 0.00392 -0.00278 0.00114 -0.80925 D104 1.40373 -0.00056 0.00305 -0.00108 0.00197 1.40570 D105 -2.85341 0.00000 0.00369 -0.00203 0.00166 -2.85175 D106 2.52206 -0.00033 -0.00728 0.00111 -0.00617 2.51589 D107 0.38310 -0.00059 -0.00718 0.00152 -0.00566 0.37744 D108 -1.70214 -0.00058 -0.00773 0.00145 -0.00628 -1.70843 D109 0.92960 0.00286 -0.00874 -0.00168 -0.01039 0.91921 D110 -1.17356 0.00101 -0.00498 -0.00036 -0.00531 -1.17887 D111 3.05143 -0.00044 -0.00554 -0.00062 -0.00614 3.04528 D112 -1.00412 -0.00024 0.00148 -0.00943 -0.00796 -1.01207 D113 1.15538 0.00014 0.00077 -0.00972 -0.00897 1.14641 D114 -3.03762 -0.00000 0.00157 -0.01067 -0.00911 -3.04674 D115 1.08882 -0.00093 0.00079 -0.00928 -0.00849 1.08033 D116 -3.03487 -0.00056 0.00008 -0.00958 -0.00950 -3.04437 D117 -0.94469 -0.00070 0.00088 -0.01053 -0.00965 -0.95433 D118 3.10572 -0.00129 0.00260 -0.01312 -0.01052 3.09520 D119 -1.01797 -0.00091 0.00189 -0.01342 -0.01153 -1.02950 D120 1.07221 -0.00105 0.00269 -0.01437 -0.01167 1.06054 D121 -0.15889 -0.00003 0.00366 -0.00501 -0.00134 -0.16024 D122 1.92666 0.00001 0.00421 -0.00547 -0.00126 1.92540 D123 -2.22348 0.00011 0.00389 -0.00524 -0.00135 -2.22483 D124 2.08616 -0.00018 0.00421 -0.00526 -0.00105 2.08511 D125 -2.11147 -0.00014 0.00476 -0.00573 -0.00097 -2.11244 D126 0.02157 -0.00004 0.00444 -0.00549 -0.00106 0.02051 D127 -2.14620 0.00003 0.00347 -0.00485 -0.00138 -2.14757 D128 -0.06064 0.00006 0.00403 -0.00532 -0.00130 -0.06194 D129 2.07241 0.00017 0.00370 -0.00509 -0.00139 2.07102 D130 -1.05861 0.00007 -0.00316 -0.01671 -0.01987 -1.07848 D131 1.07207 0.00029 -0.00316 -0.01651 -0.01966 1.05241 D132 3.11489 -0.00002 -0.00273 -0.01672 -0.01944 3.09545 D133 2.97851 -0.00010 -0.00434 -0.01606 -0.02040 2.95811 D134 -1.17400 0.00012 -0.00433 -0.01585 -0.02019 -1.19419 D135 0.86881 -0.00020 -0.00390 -0.01606 -0.01997 0.84885 D136 0.92114 -0.00005 -0.00335 -0.01721 -0.02056 0.90058 D137 3.05182 0.00017 -0.00335 -0.01700 -0.02035 3.03147 D138 -1.18856 -0.00014 -0.00292 -0.01721 -0.02012 -1.20868 D139 -0.84076 0.00064 -0.00232 0.00332 0.00100 -0.83976 D140 -2.98964 0.00039 -0.00242 0.00321 0.00079 -2.98885 D141 1.24017 0.00038 -0.00257 0.00374 0.00117 1.24133 D142 -2.98749 0.00029 -0.00195 0.00238 0.00042 -2.98706 D143 1.14682 0.00004 -0.00205 0.00226 0.00021 1.14703 D144 -0.90656 0.00003 -0.00221 0.00279 0.00059 -0.90597 D145 1.20814 -0.00001 -0.00204 0.00305 0.00100 1.20914 D146 -0.94074 -0.00026 -0.00214 0.00293 0.00078 -0.93996 D147 -2.99412 -0.00027 -0.00230 0.00346 0.00117 -2.99295 D148 2.95848 -0.00028 0.00191 -0.00486 -0.00295 2.95553 D149 -1.30123 0.00002 0.00112 -0.00339 -0.00227 -1.30350 D150 -1.18736 -0.00058 0.00068 -0.00319 -0.00251 -1.18987 D151 0.83612 -0.00028 -0.00012 -0.00172 -0.00184 0.83429 D152 0.91240 -0.00038 0.00100 -0.00411 -0.00312 0.90928 D153 2.93588 -0.00007 0.00020 -0.00265 -0.00244 2.93343 D154 1.07973 0.00072 0.00624 0.01442 0.02066 1.10039 D155 -3.05075 0.00392 0.00800 0.01869 0.02670 -3.02404 D156 -0.99401 0.00128 0.00685 0.01746 0.02431 -0.96970 D157 -0.99290 0.00007 0.00057 0.00376 0.00432 -0.98857 D158 -3.12878 -0.00008 -0.00071 0.00345 0.00275 -3.12603 D159 1.07042 0.00016 -0.00089 0.00393 0.00303 1.07345 D160 -3.11478 -0.00048 0.00201 0.00311 0.00511 -3.10967 D161 1.03251 -0.00063 0.00073 0.00281 0.00354 1.03605 D162 -1.05147 -0.00039 0.00055 0.00328 0.00382 -1.04765 D163 1.02479 -0.00026 0.00103 0.00391 0.00493 1.02972 D164 -1.11110 -0.00041 -0.00025 0.00360 0.00336 -1.10774 D165 3.08810 -0.00017 -0.00042 0.00407 0.00364 3.09174 D166 -2.58070 -0.00094 0.01043 0.00161 0.01205 -2.56865 D167 -0.48846 0.00035 0.00850 0.00235 0.01084 -0.47763 D168 1.64174 -0.00026 0.00930 0.00251 0.01181 1.65355 D169 1.11253 0.00005 -0.00116 0.00023 -0.00093 1.11160 D170 -3.05644 0.00001 -0.00086 0.00015 -0.00071 -3.05715 D171 -1.02054 0.00004 -0.00076 -0.00028 -0.00104 -1.02157 D172 2.97481 -0.00004 -0.00289 -0.00303 -0.00592 2.96889 D173 0.85959 -0.00011 -0.00299 -0.00325 -0.00624 0.85335 D174 -1.23326 0.00011 -0.00312 -0.00292 -0.00604 -1.23930 D175 -0.93662 -0.00131 -0.00442 -0.01800 -0.02241 -0.95903 D176 -2.99863 -0.00130 -0.00321 -0.01718 -0.02037 -3.01900 D177 1.14541 -0.00108 -0.00398 -0.02097 -0.02494 1.12047 D178 -2.99660 -0.00078 -0.00347 -0.01903 -0.02250 -3.01910 D179 1.22458 -0.00077 -0.00226 -0.01821 -0.02046 1.20412 D180 -0.91456 -0.00054 -0.00303 -0.02199 -0.02503 -0.93959 D181 1.14788 -0.00060 -0.00503 -0.02071 -0.02574 1.12214 D182 -0.91413 -0.00060 -0.00382 -0.01989 -0.02370 -0.93783 D183 -3.05327 -0.00037 -0.00459 -0.02368 -0.02827 -3.08154 D184 1.27784 -0.00129 -0.01037 0.03464 0.02429 1.30213 D185 -2.82488 -0.00144 -0.01128 0.03311 0.02184 -2.80304 D186 -0.79090 -0.00035 -0.00945 0.03544 0.02601 -0.76489 D187 -2.91980 -0.00012 -0.01211 0.03296 0.02084 -2.89896 D188 -0.73933 -0.00027 -0.01302 0.03143 0.01838 -0.72095 D189 1.29465 0.00081 -0.01119 0.03376 0.02255 1.31720 D190 -0.78523 -0.00016 -0.00993 0.03508 0.02516 -0.76007 D191 1.39524 -0.00031 -0.01084 0.03355 0.02271 1.41795 D192 -2.85397 0.00078 -0.00901 0.03588 0.02688 -2.82709 D193 0.94173 -0.00010 0.00184 0.00937 0.01119 0.95292 D194 3.08055 0.00000 0.00151 0.01092 0.01241 3.09296 D195 -1.15594 0.00057 0.00103 0.01254 0.01356 -1.14237 D196 3.05897 -0.00074 0.00442 0.00898 0.01339 3.07236 D197 -1.08540 -0.00064 0.00410 0.01053 0.01462 -1.07078 D198 0.96131 -0.00007 0.00362 0.01215 0.01577 0.97707 D199 -1.10347 -0.00083 0.00343 0.00945 0.01286 -1.09061 D200 1.03535 -0.00073 0.00310 0.01099 0.01409 1.04944 D201 3.08205 -0.00017 0.00262 0.01262 0.01524 3.09729 D202 2.84798 0.00156 -0.01950 0.00481 -0.01469 2.83329 D203 0.72271 0.00200 -0.02118 0.00444 -0.01672 0.70599 D204 -1.38419 0.00203 -0.01977 0.00401 -0.01577 -1.39996 D205 -1.49562 0.00029 -0.00591 -0.00478 -0.01070 -1.50631 D206 2.67297 0.00084 -0.00451 -0.00026 -0.00476 2.66820 D207 0.64372 -0.00031 -0.00446 -0.00157 -0.00602 0.63770 D208 -2.80723 0.00076 0.01303 0.01487 0.02790 -2.77933 D209 1.43952 -0.00022 0.01191 0.01578 0.02770 1.46722 D210 1.34334 0.00073 0.01240 0.01555 0.02795 1.37129 D211 -0.69309 -0.00024 0.01128 0.01647 0.02774 -0.66535 D212 -0.74193 -0.00009 0.01174 0.01495 0.02669 -0.71524 D213 -2.77837 -0.00106 0.01062 0.01587 0.02649 -2.75187 Item Value Threshold Converged? Maximum Force 0.009210 0.002500 NO RMS Force 0.001098 0.001667 YES Maximum Displacement 0.327571 0.010000 NO RMS Displacement 0.050514 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997057 1.180757 0.039964 2 6 0 -0.362380 0.478958 -0.036052 3 8 0 1.977869 0.456267 -0.719841 4 6 0 0.932198 2.593961 -0.572796 5 6 0 -1.483161 1.327349 0.597472 6 8 0 -0.270993 -0.757982 0.655165 7 6 0 2.764130 -0.435362 0.001513 8 6 0 -0.140189 3.423274 0.133676 9 7 0 2.216160 3.300573 -0.560232 10 8 0 -2.747961 0.658953 0.457749 11 6 0 -1.547818 2.790648 0.125196 12 8 0 3.636964 0.364990 0.829125 13 6 0 3.592186 -1.295392 -0.986446 14 6 0 -3.208165 0.286166 -0.813845 15 7 0 -2.524201 3.525359 0.941629 16 6 0 4.914440 -0.136068 1.197389 17 6 0 4.905332 -0.564131 -1.292641 18 8 0 2.876882 -1.600346 -2.158311 19 8 0 -3.020177 -1.104697 -0.997283 20 6 0 -4.710467 0.596519 -0.944725 21 6 0 5.766017 -0.578504 -0.030503 22 6 0 4.833743 -1.222955 2.273092 23 7 0 5.518655 -1.150835 -2.491166 24 6 0 -3.584675 -1.886278 0.064086 25 6 0 -5.420671 -0.165341 0.167268 26 8 0 -4.922540 1.993313 -0.894449 27 8 0 6.881083 0.278062 -0.275700 28 8 0 4.258642 -0.651241 3.434203 29 6 0 -5.104333 -1.659944 0.068659 30 6 0 -3.149328 -3.323588 -0.199126 31 8 0 -6.820433 0.069430 0.081305 32 8 0 -5.764482 -2.269004 1.194213 33 7 0 -1.728483 -3.488963 0.143667 34 1 0 1.317758 1.249496 1.088058 35 1 0 -0.563086 0.333107 -1.108959 36 1 0 0.649993 2.464851 -1.628112 37 1 0 -1.315578 1.307322 1.680675 38 1 0 -0.772524 -1.448995 0.178389 39 1 0 2.134198 -1.050419 0.652992 40 1 0 0.162145 3.571196 1.184558 41 1 0 -0.176020 4.421871 -0.317734 42 1 0 2.925445 2.635248 -0.868583 43 1 0 2.459344 3.509756 0.410018 44 1 0 -1.940837 2.801645 -0.898408 45 1 0 3.836597 -2.238669 -0.459947 46 1 0 -2.655520 0.773706 -1.621446 47 1 0 -2.802859 4.372894 0.451335 48 1 0 -2.079135 3.833026 1.807128 49 1 0 5.412517 0.727790 1.652778 50 1 0 4.675877 0.478892 -1.534264 51 1 0 3.555757 -1.582697 -2.863521 52 1 0 -5.044613 0.198328 -1.916213 53 1 0 6.124549 -1.612918 0.124235 54 1 0 4.240683 -2.076655 1.905892 55 1 0 5.856658 -1.593373 2.469678 56 1 0 6.289054 -0.558379 -2.795523 57 1 0 5.932173 -2.057775 -2.266221 58 1 0 -3.175235 -1.557109 1.026394 59 1 0 -5.029774 0.217179 1.121343 60 1 0 -5.779606 2.141806 -0.466063 61 1 0 7.481558 0.224408 0.483803 62 1 0 4.061621 -1.365285 4.058186 63 1 0 -5.539470 -2.042636 -0.867867 64 1 0 -3.816178 -4.006890 0.355809 65 1 0 -3.276283 -3.530683 -1.267925 66 1 0 -7.222071 -0.644400 0.607656 67 1 0 -5.968979 -3.188162 0.969043 68 1 0 -1.342324 -4.303608 -0.329473 69 1 0 -1.633063 -3.669179 1.142505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2240763 0.0616000 0.0554325 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4019.1053682495 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90744638 A.U. after 11 cycles Convg = 0.4049D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008840250 RMS 0.001079219 Step number 37 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -2.43559 0.00103 0.00232 0.00261 0.00345 Eigenvalues --- 0.00380 0.00458 0.00501 0.00580 0.00651 Eigenvalues --- 0.00697 0.00737 0.00764 0.00801 0.00914 Eigenvalues --- 0.00929 0.01112 0.01122 0.01267 0.01301 Eigenvalues --- 0.01374 0.01401 0.01559 0.01672 0.01868 Eigenvalues --- 0.01988 0.02370 0.02858 0.02972 0.03051 Eigenvalues --- 0.03342 0.03525 0.03700 0.03924 0.04140 Eigenvalues --- 0.04178 0.04319 0.04363 0.04396 0.04418 Eigenvalues --- 0.04479 0.04509 0.04580 0.04659 0.04691 Eigenvalues --- 0.04757 0.04823 0.04865 0.04904 0.04934 Eigenvalues --- 0.05055 0.05087 0.05202 0.05218 0.05241 Eigenvalues --- 0.05280 0.05400 0.05497 0.05557 0.05616 Eigenvalues --- 0.05690 0.05805 0.05895 0.05938 0.06021 Eigenvalues --- 0.06358 0.06446 0.06600 0.06736 0.06802 Eigenvalues --- 0.06885 0.07008 0.07196 0.07269 0.07391 Eigenvalues --- 0.07667 0.08044 0.08441 0.08612 0.08834 Eigenvalues --- 0.09038 0.09131 0.09313 0.10056 0.10231 Eigenvalues --- 0.10627 0.11084 0.11837 0.12250 0.12399 Eigenvalues --- 0.12761 0.13222 0.13636 0.14759 0.15094 Eigenvalues --- 0.15371 0.15832 0.15948 0.15974 0.15991 Eigenvalues --- 0.15997 0.16001 0.16018 0.16027 0.16060 Eigenvalues --- 0.16077 0.16098 0.16165 0.16192 0.16390 Eigenvalues --- 0.16517 0.16894 0.17150 0.17733 0.18083 Eigenvalues --- 0.18301 0.18755 0.19151 0.19316 0.19712 Eigenvalues --- 0.19917 0.20396 0.21064 0.21259 0.21801 Eigenvalues --- 0.22074 0.22729 0.23913 0.24803 0.25520 Eigenvalues --- 0.25882 0.26227 0.26394 0.26829 0.27026 Eigenvalues --- 0.27066 0.27280 0.27539 0.27610 0.27733 Eigenvalues --- 0.28210 0.28855 0.30098 0.32147 0.32809 Eigenvalues --- 0.33024 0.34095 0.34155 0.34209 0.34270 Eigenvalues --- 0.34302 0.34310 0.34356 0.34378 0.34396 Eigenvalues --- 0.34417 0.34431 0.34498 0.34526 0.34552 Eigenvalues --- 0.34593 0.34678 0.34745 0.34812 0.35010 Eigenvalues --- 0.35318 0.35476 0.35741 0.35880 0.36021 Eigenvalues --- 0.36874 0.37152 0.37897 0.38142 0.38747 Eigenvalues --- 0.39421 0.40402 0.40985 0.41265 0.41463 Eigenvalues --- 0.41991 0.42306 0.42764 0.43769 0.43907 Eigenvalues --- 0.43920 0.43986 0.44036 0.44081 0.44156 Eigenvalues --- 0.44191 0.44282 0.47498 0.48931 0.51380 Eigenvalues --- 0.51463 0.51479 0.51621 0.51763 0.51892 Eigenvalues --- 0.538161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.435591 Eigenvector: 1 R1 -0.13702 R2 0.00232 R3 -0.01810 R4 0.00438 R5 -0.09426 R6 -0.07920 R7 0.09869 R8 -0.02742 R9 -0.00537 R10 -0.02533 R11 -0.01632 R12 0.07799 R13 -0.04773 R14 -0.03042 R15 -0.03695 R16 -0.00763 R17 0.03617 R18 0.03647 R19 0.01435 R20 0.00129 R21 -0.00034 R22 0.00382 R23 -0.00066 R24 0.11667 R25 0.00882 R26 -0.00807 R27 -0.02721 R28 -0.06665 R29 0.03503 R30 -0.02724 R31 -0.21769 R32 0.00621 R33 -0.03768 R34 0.00520 R35 0.00946 R36 -0.04273 R37 -0.03594 R38 -0.00150 R39 0.00731 R40 0.04312 R41 0.00258 R42 -0.01607 R43 -0.03716 R44 -0.07652 R45 0.09810 R46 -0.01541 R47 0.02277 R48 0.00357 R49 -0.00868 R50 0.01913 R51 0.01176 R52 0.00781 R53 0.00553 R54 -0.01724 R55 -0.03194 R56 0.00539 R57 -0.07592 R58 -0.07368 R59 0.00316 R60 -0.03883 R61 -0.00471 R62 -0.00781 R63 0.08136 R64 -0.00006 R65 0.00137 R66 0.02030 R67 0.02724 R68 0.06738 R69 -0.01583 R70 0.01553 R71 0.01378 A1 0.12382 A2 -0.07283 A3 -0.01808 A4 -0.08078 A5 -0.00972 A6 0.05705 A7 0.09055 A8 -0.17006 A9 -0.05955 A10 0.01858 A11 -0.01572 A12 0.13608 A13 -0.05202 A14 0.01411 A15 -0.05917 A16 -0.00472 A17 0.03976 A18 0.00403 A19 0.00582 A20 0.09642 A21 -0.00626 A22 -0.06113 A23 -0.11344 A24 0.00917 A25 0.07990 A26 0.07456 A27 0.01437 A28 -0.01695 A29 -0.00617 A30 0.00615 A31 -0.04210 A32 0.04322 A33 0.02018 A34 0.00205 A35 -0.01073 A36 -0.01977 A37 0.00735 A38 -0.00059 A39 -0.04190 A40 0.00201 A41 0.00791 A42 0.40238 A43 -0.05155 A44 0.04532 A45 -0.00210 A46 0.01463 A47 0.02907 A48 -0.03498 A49 0.01925 A50 -0.04890 A51 0.07797 A52 0.00001 A53 -0.01592 A54 0.03338 A55 -0.04652 A56 -0.04909 A57 -0.09623 A58 0.10375 A59 0.08897 A60 0.04938 A61 -0.08995 A62 -0.02477 A63 0.00869 A64 -0.00791 A65 -0.03007 A66 0.00189 A67 0.01448 A68 0.03438 A69 -0.00213 A70 -0.02043 A71 0.02137 A72 -0.03478 A73 0.02311 A74 0.01438 A75 -0.00586 A76 -0.01700 A77 0.00415 A78 -0.01722 A79 -0.08799 A80 0.02616 A81 0.02041 A82 0.01835 A83 0.03834 A84 -0.01621 A85 0.00814 A86 -0.01621 A87 0.01137 A88 0.00538 A89 -0.00719 A90 -0.00148 A91 -0.00800 A92 0.00016 A93 0.00005 A94 -0.00433 A95 0.00120 A96 0.01113 A97 -0.02959 A98 0.03440 A99 -0.01109 A100 -0.01562 A101 0.04367 A102 -0.02543 A103 -0.04182 A104 0.03140 A105 0.00647 A106 0.05171 A107 0.01322 A108 -0.04330 A109 -0.01798 A110 -0.03028 A111 0.02593 A112 0.06693 A113 0.00699 A114 0.01404 A115 -0.00929 A116 0.00866 A117 0.04387 A118 -0.02620 A119 -0.01302 A120 -0.00795 A121 0.02714 A122 -0.05092 A123 0.00649 A124 0.02387 A125 -0.01226 A126 0.00502 A127 -0.11257 A128 0.04120 A129 -0.02561 A130 -0.00851 A131 -0.00896 D1 0.03861 D2 0.07152 D3 0.03252 D4 -0.02852 D5 0.00439 D6 -0.03461 D7 -0.01656 D8 0.01635 D9 -0.02265 D10 0.00687 D11 0.07415 D12 0.05723 D13 -0.02598 D14 -0.00644 D15 -0.03558 D16 0.03284 D17 0.05238 D18 0.02325 D19 0.00590 D20 0.02544 D21 -0.00370 D22 -0.01227 D23 0.06467 D24 0.01158 D25 -0.15517 D26 -0.07822 D27 -0.13131 D28 0.01607 D29 0.09301 D30 0.03992 D31 0.07024 D32 0.05321 D33 -0.02842 D34 0.09520 D35 0.08886 D36 0.05015 D37 -0.00420 D38 -0.01464 D39 -0.02001 D40 0.03298 D41 0.02254 D42 0.01717 D43 0.00047 D44 -0.00997 D45 -0.01534 D46 -0.03241 D47 -0.02211 D48 -0.02689 D49 -0.01659 D50 0.00309 D51 0.01339 D52 -0.04415 D53 -0.06470 D54 -0.01811 D55 0.02570 D56 0.01090 D57 0.02961 D58 -0.00238 D59 -0.01718 D60 0.00152 D61 0.00185 D62 -0.01295 D63 0.00576 D64 -0.00153 D65 -0.01009 D66 0.01976 D67 0.00721 D68 0.00946 D69 0.02164 D70 -0.00372 D71 -0.00147 D72 0.01071 D73 0.01628 D74 0.01852 D75 0.03070 D76 -0.02603 D77 0.00478 D78 -0.01039 D79 -0.02748 D80 0.00333 D81 -0.01185 D82 -0.01967 D83 0.01114 D84 -0.00404 D85 0.22588 D86 0.24593 D87 0.13210 D88 -0.01426 D89 0.00422 D90 0.00807 D91 0.02656 D92 -0.01304 D93 0.00544 D94 0.00404 D95 -0.01926 D96 -0.00439 D97 0.00691 D98 0.01613 D99 -0.01030 D100 0.06039 D101 0.06961 D102 0.04317 D103 0.01484 D104 0.02406 D105 -0.00237 D106 0.01327 D107 0.03156 D108 0.03040 D109 -0.13296 D110 -0.04073 D111 -0.00652 D112 0.06358 D113 0.04560 D114 0.05311 D115 0.00102 D116 -0.01696 D117 -0.00944 D118 0.06103 D119 0.04305 D120 0.05056 D121 -0.00341 D122 -0.00158 D123 -0.00633 D124 0.00306 D125 0.00490 D126 0.00014 D127 -0.00360 D128 -0.00177 D129 -0.00652 D130 -0.00683 D131 -0.01716 D132 -0.00366 D133 0.00345 D134 -0.00688 D135 0.00662 D136 -0.00048 D137 -0.01081 D138 0.00269 D139 -0.03355 D140 -0.02204 D141 -0.01944 D142 -0.01482 D143 -0.00331 D144 -0.00070 D145 0.00207 D146 0.01358 D147 0.01619 D148 0.01221 D149 0.00119 D150 0.02323 D151 0.01221 D152 0.01230 D153 0.00128 D154 -0.01389 D155 -0.04702 D156 -0.02807 D157 0.04532 D158 0.02538 D159 0.01211 D160 0.06228 D161 0.04234 D162 0.02907 D163 0.04239 D164 0.02244 D165 0.00917 D166 0.05904 D167 -0.02266 D168 0.02797 D169 -0.00133 D170 0.00253 D171 -0.00377 D172 -0.00340 D173 0.00437 D174 -0.00766 D175 0.02391 D176 0.05781 D177 0.02955 D178 0.00551 D179 0.03942 D180 0.01116 D181 0.00224 D182 0.03615 D183 0.00789 D184 0.00884 D185 0.02237 D186 0.00428 D187 -0.00497 D188 0.00856 D189 -0.00953 D190 0.01156 D191 0.02510 D192 0.00701 D193 0.01448 D194 0.00345 D195 -0.02551 D196 0.05424 D197 0.04321 D198 0.01425 D199 0.05508 D200 0.04406 D201 0.01509 D202 -0.06189 D203 -0.12401 D204 -0.09143 D205 -0.04458 D206 -0.02075 D207 0.01239 D208 -0.02609 D209 0.00500 D210 0.00308 D211 0.03416 D212 -0.00987 D213 0.02122 Cosine: 0.964 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.81595 -2.81595 Cosine: 0.964 > 0.500 Length: 1.044 GDIIS step was calculated using 2 of the last 37 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.234 Iteration 1 RMS(Cart)= 0.07582845 RMS(Int)= 0.00114177 Iteration 2 RMS(Cart)= 0.00241526 RMS(Int)= 0.00003403 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00003396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003396 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89466 0.00084 -0.00087 -0.00220 -0.00307 2.89159 R2 2.71502 -0.00003 0.00092 0.00126 0.00217 2.71719 R3 2.91338 -0.00014 -0.00030 -0.00168 -0.00197 2.91141 R4 2.07532 0.00002 -0.00023 -0.00021 -0.00044 2.07488 R5 2.91366 0.00393 0.00026 0.00156 0.00179 2.91544 R6 2.68325 0.00291 0.00075 0.00085 0.00160 2.68485 R7 2.08100 -0.00160 -0.00029 -0.00021 -0.00050 2.08050 R8 2.62771 -0.00004 0.00019 -0.00033 -0.00014 2.62757 R9 2.88880 0.00058 0.00010 -0.00001 0.00011 2.88891 R10 2.76960 0.00042 -0.00019 0.00031 0.00012 2.76973 R11 2.07870 0.00024 0.00010 0.00015 0.00025 2.07895 R12 2.71621 -0.00241 -0.00014 0.00077 0.00064 2.71685 R13 2.90826 0.00040 0.00020 0.00099 0.00118 2.90943 R14 2.07165 0.00040 -0.00060 -0.00085 -0.00145 2.07021 R15 1.84802 0.00075 0.00055 0.00214 0.00269 1.85071 R16 2.73021 -0.00006 0.00032 -0.00073 -0.00041 2.72980 R17 2.92840 -0.00060 0.00021 0.00118 0.00139 2.92979 R18 2.06969 -0.00047 0.00035 0.00052 0.00087 2.07056 R19 2.91637 -0.00050 -0.00079 -0.00106 -0.00185 2.91452 R20 2.08525 -0.00009 -0.00004 0.00010 0.00006 2.08531 R21 2.07203 -0.00003 0.00006 0.00003 0.00009 2.07212 R22 1.92791 0.00001 0.00002 0.00005 0.00007 1.92798 R23 1.93111 0.00004 0.00005 0.00013 0.00017 1.93129 R24 2.65082 -0.00362 -0.00165 -0.00216 -0.00381 2.64700 R25 2.77712 0.00016 -0.00012 0.00007 -0.00006 2.77706 R26 2.07212 0.00053 -0.00015 -0.00031 -0.00046 2.07166 R27 2.68489 0.00063 0.00022 0.00013 0.00035 2.68524 R28 2.89865 0.00146 -0.00037 -0.00016 -0.00054 2.89811 R29 2.65769 -0.00125 -0.00001 -0.00034 -0.00036 2.65733 R30 2.09300 0.00066 -0.00021 0.00016 -0.00006 2.09295 R31 2.67481 0.00358 0.00050 0.00129 0.00181 2.67662 R32 2.90942 -0.00033 0.00131 0.00120 0.00255 2.91197 R33 2.06606 0.00077 0.00027 0.00029 0.00056 2.06662 R34 1.92377 0.00002 -0.00001 -0.00001 -0.00002 1.92375 R35 1.92885 -0.00009 0.00006 0.00006 0.00012 1.92896 R36 2.94497 0.00103 -0.00005 0.00008 0.00003 2.94500 R37 2.89379 0.00043 0.00015 -0.00048 -0.00032 2.89347 R38 2.07157 -0.00001 0.00002 -0.00010 -0.00007 2.07149 R39 2.88700 -0.00023 0.00001 -0.00039 -0.00037 2.88663 R40 2.77529 -0.00097 -0.00006 -0.00045 -0.00051 2.77479 R41 2.06917 -0.00001 -0.00014 -0.00010 -0.00024 2.06893 R42 1.85010 0.00023 0.00001 -0.00008 -0.00007 1.85004 R43 2.70965 0.00031 -0.00079 -0.00058 -0.00143 2.70823 R44 2.87918 0.00178 0.00089 0.00112 0.00207 2.88125 R45 2.67150 -0.00163 0.00013 0.00003 0.00016 2.67166 R46 2.08213 0.00013 -0.00018 -0.00011 -0.00029 2.08184 R47 2.69721 -0.00048 -0.00003 -0.00014 -0.00017 2.69704 R48 2.08941 0.00003 -0.00006 0.00017 0.00011 2.08952 R49 2.67633 0.00011 -0.00005 -0.00019 -0.00025 2.67609 R50 2.08330 -0.00040 -0.00016 -0.00004 -0.00019 2.08310 R51 2.08916 -0.00020 -0.00005 0.00012 0.00007 2.08923 R52 1.92451 -0.00028 0.00006 -0.00017 -0.00011 1.92440 R53 1.93098 -0.00019 -0.00001 -0.00012 -0.00013 1.93085 R54 2.90343 0.00091 -0.00153 -0.00122 -0.00280 2.90062 R55 2.88124 -0.00139 -0.00087 -0.00179 -0.00266 2.87858 R56 2.07184 -0.00004 -0.00033 -0.00022 -0.00055 2.07129 R57 2.89297 0.00180 0.00043 0.00054 0.00095 2.89392 R58 2.68703 0.00132 -0.00028 -0.00085 -0.00113 2.68590 R59 2.07817 -0.00010 0.00007 0.00014 0.00021 2.07837 R60 1.83228 0.00063 -0.00024 -0.00038 -0.00063 1.83165 R61 1.83244 0.00006 0.00003 -0.00009 -0.00006 1.83239 R62 1.83024 0.00010 0.00007 -0.00010 -0.00003 1.83021 R63 2.72122 -0.00194 0.00082 -0.00001 0.00081 2.72203 R64 2.08117 -0.00014 -0.00030 -0.00018 -0.00047 2.08070 R65 2.77967 0.00026 0.00141 0.00269 0.00410 2.78377 R66 2.08688 -0.00036 -0.00067 -0.00095 -0.00162 2.08526 R67 2.07124 -0.00054 0.00002 -0.00007 -0.00005 2.07119 R68 1.83985 -0.00084 0.00033 0.00042 0.00076 1.84061 R69 1.82959 0.00022 0.00000 -0.00016 -0.00016 1.82943 R70 1.92402 -0.00037 -0.00002 -0.00005 -0.00007 1.92395 R71 1.92647 -0.00052 0.00001 -0.00013 -0.00012 1.92634 A1 1.92686 -0.00209 -0.00092 -0.00054 -0.00146 1.92540 A2 1.94219 0.00141 0.00025 0.00248 0.00267 1.94486 A3 1.91261 0.00040 -0.00028 -0.00049 -0.00076 1.91186 A4 1.85539 0.00109 0.00213 0.00104 0.00320 1.85859 A5 1.91444 0.00020 -0.00049 -0.00057 -0.00107 1.91336 A6 1.91158 -0.00101 -0.00064 -0.00193 -0.00256 1.90902 A7 1.95264 -0.00197 0.00109 0.00136 0.00234 1.95498 A8 1.89425 0.00108 0.00020 -0.00175 -0.00151 1.89274 A9 1.84500 0.00130 0.00088 0.00117 0.00209 1.84709 A10 1.90298 0.00194 -0.00178 -0.00168 -0.00341 1.89957 A11 1.91848 0.00010 -0.00165 -0.00019 -0.00183 1.91664 A12 1.95049 -0.00257 0.00141 0.00121 0.00259 1.95309 A13 2.02084 0.00017 -0.00153 -0.00219 -0.00371 2.01713 A14 1.92103 0.00005 -0.00157 -0.00307 -0.00468 1.91635 A15 1.98415 0.00060 -0.00026 -0.00057 -0.00081 1.98334 A16 1.85930 0.00022 0.00132 0.00277 0.00409 1.86339 A17 1.92735 -0.00053 -0.00007 0.00057 0.00050 1.92785 A18 1.90400 -0.00029 0.00061 0.00032 0.00094 1.90494 A19 1.86457 -0.00006 0.00013 0.00021 0.00034 1.86491 A20 1.92179 -0.00118 -0.00201 0.00012 -0.00182 1.91997 A21 2.01267 0.00061 0.00220 0.00426 0.00632 2.01899 A22 1.85961 0.00067 0.00044 -0.00155 -0.00111 1.85850 A23 1.95557 0.00105 -0.00363 -0.00228 -0.00586 1.94971 A24 1.79473 0.00018 0.00096 -0.00062 0.00033 1.79506 A25 1.90393 -0.00141 0.00224 -0.00048 0.00178 1.90571 A26 1.92326 0.00085 0.00414 0.00829 0.01242 1.93568 A27 1.85830 -0.00025 0.00068 -0.00053 0.00015 1.85845 A28 1.90422 0.00025 -0.00010 0.00099 0.00089 1.90511 A29 1.92139 0.00005 -0.00045 -0.00071 -0.00116 1.92022 A30 1.92818 -0.00012 -0.00027 -0.00074 -0.00101 1.92718 A31 1.89423 0.00090 -0.00014 0.00050 0.00037 1.89460 A32 1.95508 -0.00079 0.00029 0.00042 0.00071 1.95580 A33 1.99866 -0.00004 -0.00095 -0.00154 -0.00257 1.99609 A34 1.89720 -0.00021 -0.00088 -0.00094 -0.00180 1.89540 A35 1.90365 0.00016 0.00101 0.00074 0.00178 1.90542 A36 1.88608 0.00023 0.00090 0.00125 0.00216 1.88824 A37 1.91906 -0.00023 -0.00001 0.00021 0.00024 1.91929 A38 1.85349 0.00010 -0.00002 0.00040 0.00037 1.85386 A39 1.86718 0.00081 0.00003 0.00029 0.00032 1.86749 A40 1.89158 0.00001 -0.00055 -0.00022 -0.00077 1.89081 A41 1.82866 -0.00020 -0.00031 -0.00027 -0.00057 1.82809 A42 2.09484 -0.00884 -0.00186 -0.00091 -0.00276 2.09208 A43 1.92811 0.00016 0.00198 0.00213 0.00402 1.93213 A44 1.91005 -0.00036 -0.00077 -0.00134 -0.00208 1.90797 A45 1.88711 0.00008 -0.00135 -0.00098 -0.00232 1.88479 A46 1.98014 -0.00015 0.00090 0.00130 0.00225 1.98238 A47 1.90492 -0.00019 -0.00028 -0.00101 -0.00128 1.90364 A48 1.84987 0.00049 -0.00070 -0.00033 -0.00105 1.84881 A49 2.09014 -0.00045 0.00039 -0.00090 -0.00052 2.08962 A50 1.89667 0.00098 -0.00024 0.00104 0.00080 1.89747 A51 1.96036 -0.00149 -0.00014 -0.00023 -0.00037 1.95999 A52 1.86243 -0.00002 0.00021 -0.00039 -0.00018 1.86225 A53 1.95245 0.00020 0.00011 -0.00105 -0.00094 1.95151 A54 1.88809 -0.00066 0.00048 -0.00039 0.00010 1.88818 A55 1.90039 0.00100 -0.00039 0.00104 0.00065 1.90104 A56 1.91245 -0.00048 0.00122 0.00393 0.00518 1.91763 A57 1.92156 0.00209 -0.00361 -0.00306 -0.00671 1.91485 A58 1.96629 -0.00191 0.00269 0.00128 0.00396 1.97026 A59 1.89300 -0.00097 0.00050 -0.00048 -0.00003 1.89297 A60 1.84972 -0.00092 -0.00186 -0.00180 -0.00366 1.84606 A61 1.91830 0.00206 0.00110 0.00020 0.00137 1.91967 A62 1.90765 0.00078 0.00026 0.00127 0.00153 1.90918 A63 1.90930 -0.00028 0.00012 0.00022 0.00035 1.90965 A64 1.85125 0.00007 -0.00004 0.00006 0.00002 1.85127 A65 1.96841 0.00054 0.00003 -0.00025 -0.00022 1.96819 A66 1.96601 -0.00007 -0.00026 0.00019 -0.00007 1.96594 A67 1.81141 -0.00030 -0.00002 -0.00084 -0.00086 1.81054 A68 1.96143 -0.00055 0.00061 0.00071 0.00133 1.96275 A69 1.87838 0.00004 0.00006 0.00018 0.00024 1.87862 A70 1.86653 0.00037 -0.00049 -0.00013 -0.00062 1.86591 A71 1.88904 -0.00050 -0.00008 0.00021 0.00013 1.88917 A72 1.90707 0.00080 0.00011 -0.00034 -0.00022 1.90684 A73 1.89523 -0.00044 0.00019 0.00015 0.00034 1.89558 A74 2.02103 -0.00038 0.00042 -0.00020 0.00022 2.02125 A75 1.88528 0.00017 -0.00034 -0.00003 -0.00037 1.88491 A76 1.86291 0.00033 -0.00031 0.00023 -0.00008 1.86282 A77 1.81688 -0.00039 -0.00001 -0.00080 -0.00081 1.81607 A78 1.96860 0.00027 -0.00342 -0.00232 -0.00597 1.96263 A79 1.86712 0.00148 -0.00047 0.00174 0.00118 1.86830 A80 1.92040 -0.00041 -0.00001 -0.00013 -0.00009 1.92031 A81 1.87342 -0.00045 0.00023 -0.00050 -0.00027 1.87315 A82 1.98033 -0.00017 -0.00029 0.00021 -0.00007 1.98026 A83 1.89805 -0.00073 0.00076 -0.00045 0.00035 1.89839 A84 1.92084 0.00028 -0.00019 -0.00084 -0.00105 1.91979 A85 1.91815 -0.00016 0.00010 -0.00023 -0.00013 1.91802 A86 1.97347 0.00032 0.00010 0.00029 0.00039 1.97385 A87 1.90978 -0.00019 0.00009 0.00012 0.00021 1.90999 A88 1.86770 -0.00008 -0.00006 0.00003 -0.00004 1.86766 A89 1.88295 0.00007 -0.00009 -0.00043 -0.00052 1.88243 A90 1.90939 0.00003 -0.00015 0.00019 0.00004 1.90943 A91 1.88682 0.00009 -0.00030 -0.00058 -0.00087 1.88595 A92 1.92197 -0.00016 0.00026 -0.00080 -0.00054 1.92143 A93 1.89016 0.00017 0.00018 0.00073 0.00091 1.89107 A94 1.94682 0.00017 0.00014 0.00048 0.00062 1.94744 A95 1.94464 -0.00003 -0.00018 0.00043 0.00025 1.94489 A96 1.87289 -0.00024 -0.00008 -0.00026 -0.00035 1.87254 A97 1.90435 0.00068 0.00050 0.00067 0.00117 1.90553 A98 1.92189 -0.00058 0.00000 0.00056 0.00056 1.92245 A99 1.85042 0.00017 0.00013 0.00007 0.00020 1.85062 A100 1.88735 0.00045 -0.00423 -0.00424 -0.00869 1.87866 A101 1.84798 -0.00231 -0.00031 -0.00078 -0.00092 1.84706 A102 1.91667 0.00062 0.00021 -0.00205 -0.00183 1.91484 A103 2.00623 0.00347 0.00549 0.00824 0.01382 2.02005 A104 1.89920 -0.00091 -0.00002 0.00107 0.00104 1.90024 A105 1.90490 -0.00135 -0.00129 -0.00267 -0.00404 1.90086 A106 1.92288 -0.00058 0.00059 0.00149 0.00198 1.92486 A107 1.90942 -0.00055 0.00078 -0.00089 -0.00005 1.90937 A108 1.86875 0.00090 -0.00094 0.00038 -0.00056 1.86820 A109 1.93983 0.00057 0.00011 -0.00030 -0.00014 1.93970 A110 1.89866 0.00005 -0.00053 -0.00094 -0.00145 1.89721 A111 1.92296 -0.00038 -0.00006 0.00028 0.00021 1.92317 A112 1.87510 -0.00110 0.00076 0.00057 0.00134 1.87644 A113 1.89233 -0.00009 -0.00025 0.00020 -0.00005 1.89227 A114 1.88935 -0.00021 0.00038 0.00078 0.00116 1.89051 A115 1.92665 -0.00045 -0.00445 -0.00528 -0.00993 1.91672 A116 1.97518 0.00013 0.00283 0.00259 0.00547 1.98065 A117 1.91461 -0.00076 0.00060 0.00062 0.00123 1.91583 A118 1.84196 0.00044 -0.00012 -0.00025 -0.00026 1.84170 A119 1.88850 0.00064 0.00057 0.00114 0.00175 1.89024 A120 1.91407 0.00008 0.00047 0.00111 0.00152 1.91560 A121 1.91938 -0.00489 -0.00316 -0.00517 -0.00833 1.91105 A122 1.90088 0.00213 0.00222 0.00346 0.00567 1.90655 A123 1.88955 0.00123 0.00076 0.00098 0.00172 1.89127 A124 1.97862 0.00149 -0.00081 0.00108 0.00028 1.97890 A125 1.89430 0.00084 0.00019 -0.00150 -0.00132 1.89298 A126 1.87880 -0.00069 0.00096 0.00128 0.00223 1.88103 A127 1.82592 0.00219 -0.00073 -0.00144 -0.00216 1.82375 A128 1.89292 -0.00074 -0.00001 0.00017 0.00016 1.89309 A129 1.92625 0.00047 -0.00037 0.00109 0.00072 1.92697 A130 1.91625 0.00090 0.00015 0.00206 0.00220 1.91845 A131 1.85289 0.00022 0.00022 0.00128 0.00149 1.85438 D1 -3.00036 -0.00008 -0.00017 0.00362 0.00348 -2.99688 D2 1.18237 -0.00198 0.00123 0.00602 0.00726 1.18963 D3 -0.91246 -0.00023 -0.00101 0.00487 0.00385 -0.90861 D4 -0.94444 0.00082 0.00205 0.00612 0.00821 -0.93624 D5 -3.04490 -0.00108 0.00345 0.00852 0.01199 -3.03291 D6 1.14345 0.00067 0.00120 0.00736 0.00858 1.15203 D7 1.17235 0.00075 0.00122 0.00499 0.00622 1.17857 D8 -0.92811 -0.00115 0.00262 0.00739 0.01001 -0.91810 D9 -3.02294 0.00059 0.00037 0.00624 0.00660 -3.01634 D10 -1.66829 -0.00012 -0.00644 -0.00429 -0.01076 -1.67905 D11 2.50633 -0.00131 -0.00752 -0.00761 -0.01511 2.49122 D12 0.44109 -0.00083 -0.00770 -0.00562 -0.01332 0.42778 D13 0.99631 0.00049 0.00469 0.00672 0.01139 1.00771 D14 -3.11442 0.00028 0.00317 0.00465 0.00781 -3.10661 D15 -1.06563 0.00068 0.00404 0.00639 0.01043 -1.05520 D16 3.09498 -0.00058 0.00504 0.00811 0.01315 3.10813 D17 -1.01576 -0.00079 0.00352 0.00604 0.00957 -1.00619 D18 1.03304 -0.00039 0.00439 0.00778 0.01218 1.04522 D19 -1.12109 -0.00026 0.00531 0.00702 0.01233 -1.10876 D20 1.05136 -0.00047 0.00379 0.00494 0.00875 1.06011 D21 3.10016 -0.00007 0.00466 0.00668 0.01136 3.11152 D22 3.10128 -0.00006 -0.01429 -0.01698 -0.03128 3.07000 D23 0.86758 -0.00097 -0.00932 -0.01747 -0.02680 0.84078 D24 -1.24766 -0.00005 -0.01387 -0.01842 -0.03228 -1.27995 D25 -1.08655 0.00134 -0.01453 -0.01942 -0.03395 -1.12050 D26 2.96294 0.00043 -0.00955 -0.01991 -0.02948 2.93346 D27 0.84769 0.00134 -0.01410 -0.02086 -0.03496 0.81273 D28 1.05711 -0.00052 -0.01500 -0.01914 -0.03413 1.02298 D29 -1.17659 -0.00143 -0.01003 -0.01963 -0.02965 -1.20624 D30 2.99135 -0.00052 -0.01458 -0.02059 -0.03514 2.95622 D31 -2.46415 -0.00058 0.05733 0.08028 0.13757 -2.32657 D32 1.68801 -0.00002 0.05696 0.08073 0.13773 1.82574 D33 -0.43634 0.00019 0.05933 0.08134 0.14067 -0.29567 D34 -1.22433 -0.00177 0.01068 0.00141 0.01209 -1.21225 D35 2.97771 -0.00161 0.01067 0.00206 0.01272 2.99043 D36 0.82562 -0.00082 0.01066 0.00134 0.01200 0.83762 D37 -0.97785 0.00001 -0.00422 -0.00802 -0.01221 -0.99006 D38 1.13300 0.00012 -0.00435 -0.00814 -0.01247 1.12053 D39 -3.13642 0.00021 -0.00430 -0.00777 -0.01206 3.13471 D40 3.10050 -0.00042 -0.00268 -0.00546 -0.00813 3.09237 D41 -1.07184 -0.00031 -0.00281 -0.00557 -0.00838 -1.08022 D42 0.94193 -0.00021 -0.00276 -0.00521 -0.00797 0.93395 D43 1.05632 0.00013 -0.00316 -0.00624 -0.00939 1.04692 D44 -3.11602 0.00024 -0.00329 -0.00635 -0.00965 -3.12567 D45 -1.10226 0.00034 -0.00325 -0.00599 -0.00924 -1.11149 D46 0.77744 0.00055 -0.00283 0.00114 -0.00167 0.77577 D47 -1.18578 0.00038 -0.00222 0.00141 -0.00080 -1.18659 D48 2.94648 0.00065 -0.00516 -0.00290 -0.00807 2.93841 D49 0.98326 0.00048 -0.00456 -0.00263 -0.00720 0.97605 D50 -1.26829 -0.00002 -0.00439 -0.00208 -0.00647 -1.27476 D51 3.05167 -0.00019 -0.00379 -0.00182 -0.00560 3.04607 D52 -0.98089 0.00007 -0.00619 -0.01822 -0.02439 -1.00528 D53 1.28388 0.00076 -0.00786 -0.01423 -0.02213 1.26176 D54 -2.95718 -0.00031 -0.00636 -0.01620 -0.02255 -2.97973 D55 -0.80859 -0.00042 0.00855 0.01344 0.02202 -0.78657 D56 -3.00090 -0.00008 0.00656 0.01123 0.01781 -2.98309 D57 1.27488 -0.00051 0.00853 0.01285 0.02139 1.29628 D58 -3.02532 -0.00023 0.01273 0.01164 0.02440 -3.00092 D59 1.06556 0.00012 0.01074 0.00944 0.02019 1.08575 D60 -0.94184 -0.00031 0.01272 0.01106 0.02377 -0.91807 D61 1.28247 -0.00019 0.01223 0.01393 0.02618 1.30865 D62 -0.90984 0.00015 0.01024 0.01173 0.02197 -0.88787 D63 -2.91724 -0.00028 0.01221 0.01335 0.02555 -2.89169 D64 -2.63580 -0.00010 0.00225 -0.00553 -0.00328 -2.63908 D65 -0.57035 -0.00002 0.00238 -0.00506 -0.00267 -0.57302 D66 1.57952 -0.00048 0.00248 -0.00467 -0.00219 1.57733 D67 1.53733 -0.00007 -0.00185 0.00366 0.00181 1.53914 D68 -0.63235 -0.00001 -0.00171 0.00441 0.00269 -0.62966 D69 -2.71357 -0.00036 -0.00129 0.00352 0.00223 -2.71134 D70 -0.49985 0.00016 -0.00246 0.00414 0.00168 -0.49817 D71 -2.66953 0.00022 -0.00233 0.00489 0.00257 -2.66696 D72 1.53244 -0.00013 -0.00190 0.00400 0.00210 1.53454 D73 -2.61395 -0.00036 -0.00229 0.00373 0.00143 -2.61251 D74 1.49956 -0.00030 -0.00216 0.00448 0.00232 1.50187 D75 -0.58166 -0.00066 -0.00174 0.00359 0.00185 -0.57981 D76 0.87160 0.00032 -0.00193 -0.00101 -0.00296 0.86864 D77 3.02379 -0.00015 -0.00077 -0.00019 -0.00096 3.02283 D78 -1.20107 0.00024 -0.00128 -0.00047 -0.00174 -1.20281 D79 -1.24537 0.00044 -0.00083 0.00029 -0.00054 -1.24590 D80 0.90682 -0.00002 0.00033 0.00112 0.00146 0.90828 D81 2.96515 0.00037 -0.00018 0.00084 0.00068 2.96583 D82 3.02191 0.00032 -0.00130 -0.00099 -0.00231 3.01960 D83 -1.10909 -0.00015 -0.00014 -0.00017 -0.00031 -1.10940 D84 0.94924 0.00024 -0.00065 -0.00045 -0.00109 0.94814 D85 1.79959 -0.00608 -0.02365 -0.02096 -0.04455 1.75504 D86 -2.40302 -0.00628 -0.02448 -0.02099 -0.04551 -2.44853 D87 -0.25497 -0.00343 -0.02379 -0.02209 -0.04589 -0.30085 D88 -2.80786 0.00001 0.01422 0.01569 0.02988 -2.77798 D89 1.45537 -0.00036 0.01405 0.01478 0.02879 1.48417 D90 1.31328 0.00019 0.01158 0.01300 0.02460 1.33788 D91 -0.70668 -0.00018 0.01141 0.01209 0.02352 -0.68316 D92 -0.77671 0.00018 0.01187 0.01370 0.02558 -0.75113 D93 -2.79666 -0.00018 0.01170 0.01279 0.02450 -2.77216 D94 0.94217 0.00016 -0.00065 0.00346 0.00281 0.94498 D95 -1.30080 0.00052 -0.00130 0.00252 0.00122 -1.29958 D96 2.96985 0.00029 -0.00058 0.00307 0.00248 2.97234 D97 1.20648 -0.00013 0.00113 -0.00181 -0.00067 1.20581 D98 -2.86175 -0.00041 0.00168 -0.00214 -0.00046 -2.86221 D99 -0.83602 0.00017 0.00148 -0.00196 -0.00049 -0.83650 D100 -2.90234 -0.00120 0.00086 -0.00207 -0.00122 -2.90356 D101 -0.68739 -0.00148 0.00140 -0.00241 -0.00100 -0.68839 D102 1.33835 -0.00089 0.00120 -0.00223 -0.00103 1.33732 D103 -0.80925 -0.00027 0.00075 -0.00168 -0.00093 -0.81019 D104 1.40570 -0.00055 0.00130 -0.00202 -0.00072 1.40498 D105 -2.85175 0.00003 0.00110 -0.00184 -0.00075 -2.85250 D106 2.51589 -0.00027 -0.00407 -0.00056 -0.00464 2.51125 D107 0.37744 -0.00059 -0.00374 -0.00097 -0.00471 0.37272 D108 -1.70843 -0.00055 -0.00415 -0.00052 -0.00467 -1.71309 D109 0.91921 0.00266 -0.00686 -0.00365 -0.01044 0.90877 D110 -1.17887 0.00098 -0.00351 -0.00197 -0.00534 -1.18421 D111 3.04528 -0.00045 -0.00406 -0.00101 -0.00499 3.04030 D112 -1.01207 -0.00083 -0.00525 -0.01164 -0.01688 -1.02895 D113 1.14641 -0.00034 -0.00592 -0.01036 -0.01627 1.13014 D114 -3.04674 -0.00051 -0.00602 -0.01175 -0.01774 -3.06448 D115 1.08033 -0.00076 -0.00561 -0.00897 -0.01457 1.06576 D116 -3.04437 -0.00027 -0.00627 -0.00768 -0.01395 -3.05832 D117 -0.95433 -0.00044 -0.00637 -0.00907 -0.01543 -0.96976 D118 3.09520 -0.00129 -0.00694 -0.01128 -0.01822 3.07699 D119 -1.02950 -0.00079 -0.00761 -0.00999 -0.01760 -1.04710 D120 1.06054 -0.00096 -0.00771 -0.01138 -0.01908 1.04146 D121 -0.16024 -0.00001 -0.00089 -0.00056 -0.00145 -0.16169 D122 1.92540 -0.00000 -0.00083 -0.00050 -0.00133 1.92407 D123 -2.22483 0.00012 -0.00089 0.00003 -0.00086 -2.22569 D124 2.08511 -0.00012 -0.00069 0.00011 -0.00058 2.08453 D125 -2.11244 -0.00011 -0.00064 0.00018 -0.00046 -2.11290 D126 0.02051 0.00000 -0.00070 0.00070 0.00000 0.02052 D127 -2.14757 0.00004 -0.00091 0.00048 -0.00043 -2.14801 D128 -0.06194 0.00005 -0.00086 0.00054 -0.00032 -0.06225 D129 2.07102 0.00016 -0.00091 0.00107 0.00015 2.07117 D130 -1.07848 0.00018 -0.01312 -0.00399 -0.01711 -1.09559 D131 1.05241 0.00035 -0.01298 -0.00425 -0.01723 1.03518 D132 3.09545 0.00007 -0.01284 -0.00459 -0.01743 3.07802 D133 2.95811 -0.00002 -0.01347 -0.00442 -0.01789 2.94021 D134 -1.19419 0.00015 -0.01333 -0.00469 -0.01802 -1.21221 D135 0.84885 -0.00013 -0.01318 -0.00503 -0.01821 0.83064 D136 0.90058 0.00001 -0.01357 -0.00497 -0.01854 0.88204 D137 3.03147 0.00018 -0.01344 -0.00523 -0.01867 3.01280 D138 -1.20868 -0.00010 -0.01329 -0.00557 -0.01886 -1.22754 D139 -0.83976 0.00069 0.00066 0.00020 0.00086 -0.83890 D140 -2.98885 0.00045 0.00052 -0.00003 0.00049 -2.98836 D141 1.24133 0.00042 0.00077 -0.00004 0.00073 1.24207 D142 -2.98706 0.00030 0.00028 0.00062 0.00090 -2.98617 D143 1.14703 0.00005 0.00014 0.00039 0.00053 1.14755 D144 -0.90597 0.00002 0.00039 0.00038 0.00077 -0.90520 D145 1.20914 0.00000 0.00066 0.00048 0.00114 1.21028 D146 -0.93996 -0.00024 0.00052 0.00025 0.00077 -0.93919 D147 -2.99295 -0.00028 0.00077 0.00024 0.00101 -2.99195 D148 2.95553 -0.00026 -0.00195 -0.00308 -0.00503 2.95050 D149 -1.30350 0.00002 -0.00150 -0.00229 -0.00380 -1.30730 D150 -1.18987 -0.00055 -0.00166 -0.00321 -0.00487 -1.19474 D151 0.83429 -0.00028 -0.00121 -0.00243 -0.00364 0.83065 D152 0.90928 -0.00034 -0.00206 -0.00321 -0.00527 0.90401 D153 2.93343 -0.00006 -0.00161 -0.00243 -0.00404 2.92940 D154 1.10039 0.00053 0.01364 0.01523 0.02882 1.12920 D155 -3.02404 0.00356 0.01763 0.02223 0.03987 -2.98418 D156 -0.96970 0.00101 0.01605 0.01761 0.03367 -0.93603 D157 -0.98857 -0.00034 0.00285 0.00479 0.00768 -0.98089 D158 -3.12603 -0.00031 0.00182 0.00477 0.00660 -3.11943 D159 1.07345 -0.00008 0.00200 0.00470 0.00670 1.08015 D160 -3.10967 -0.00075 0.00337 0.00361 0.00702 -3.10265 D161 1.03605 -0.00073 0.00234 0.00359 0.00594 1.04199 D162 -1.04765 -0.00049 0.00252 0.00352 0.00604 -1.04162 D163 1.02972 -0.00046 0.00326 0.00489 0.00816 1.03788 D164 -1.10774 -0.00043 0.00222 0.00487 0.00708 -1.10066 D165 3.09174 -0.00019 0.00240 0.00480 0.00718 3.09892 D166 -2.56865 -0.00106 0.00796 0.00712 0.01512 -2.55353 D167 -0.47763 0.00043 0.00716 0.00939 0.01651 -0.46111 D168 1.65355 -0.00043 0.00780 0.00833 0.01613 1.66968 D169 1.11160 0.00004 -0.00061 -0.00045 -0.00106 1.11054 D170 -3.05715 -0.00001 -0.00047 -0.00054 -0.00101 -3.05816 D171 -1.02157 0.00005 -0.00068 -0.00093 -0.00162 -1.02319 D172 2.96889 -0.00011 -0.00391 -0.00719 -0.01110 2.95780 D173 0.85335 -0.00008 -0.00412 -0.00611 -0.01023 0.84311 D174 -1.23930 0.00014 -0.00399 -0.00640 -0.01039 -1.24968 D175 -0.95903 -0.00083 -0.01480 -0.01520 -0.02994 -0.98897 D176 -3.01900 -0.00116 -0.01345 -0.01296 -0.02636 -3.04536 D177 1.12047 -0.00080 -0.01647 -0.01667 -0.03313 1.08734 D178 -3.01910 -0.00038 -0.01485 -0.01635 -0.03115 -3.05025 D179 1.20412 -0.00071 -0.01351 -0.01411 -0.02757 1.17656 D180 -0.93959 -0.00035 -0.01653 -0.01782 -0.03434 -0.97393 D181 1.12214 -0.00034 -0.01700 -0.01949 -0.03650 1.08564 D182 -0.93783 -0.00067 -0.01565 -0.01725 -0.03292 -0.97074 D183 -3.08154 -0.00031 -0.01867 -0.02096 -0.03969 -3.12123 D184 1.30213 -0.00157 0.01604 -0.02586 -0.00975 1.29237 D185 -2.80304 -0.00153 0.01442 -0.02562 -0.01114 -2.81418 D186 -0.76489 -0.00052 0.01717 -0.02167 -0.00443 -0.76932 D187 -2.89896 -0.00057 0.01376 -0.02685 -0.01315 -2.91211 D188 -0.72095 -0.00052 0.01214 -0.02661 -0.01454 -0.73548 D189 1.31720 0.00048 0.01489 -0.02266 -0.00782 1.30938 D190 -0.76007 -0.00035 0.01661 -0.02167 -0.00506 -0.76514 D191 1.41795 -0.00031 0.01499 -0.02143 -0.00645 1.41150 D192 -2.82709 0.00070 0.01775 -0.01748 0.00026 -2.82683 D193 0.95292 -0.00024 0.00739 0.00594 0.01324 0.96616 D194 3.09296 -0.00007 0.00820 0.00591 0.01407 3.10704 D195 -1.14237 0.00056 0.00896 0.00761 0.01655 -1.12582 D196 3.07236 -0.00094 0.00884 0.00563 0.01443 3.08679 D197 -1.07078 -0.00077 0.00965 0.00561 0.01526 -1.05552 D198 0.97707 -0.00014 0.01041 0.00731 0.01774 0.99481 D199 -1.09061 -0.00102 0.00849 0.00518 0.01364 -1.07697 D200 1.04944 -0.00085 0.00930 0.00515 0.01447 1.06391 D201 3.09729 -0.00022 0.01006 0.00686 0.01695 3.11424 D202 2.83329 0.00150 -0.00970 -0.01041 -0.02014 2.81315 D203 0.70599 0.00222 -0.01104 -0.01149 -0.02250 0.68349 D204 -1.39996 0.00204 -0.01041 -0.01031 -0.02072 -1.42068 D205 -1.50631 0.00049 -0.00706 -0.00985 -0.01700 -1.52331 D206 2.66820 0.00068 -0.00314 -0.00468 -0.00775 2.66046 D207 0.63770 -0.00034 -0.00398 -0.00642 -0.01039 0.62730 D208 -2.77933 0.00078 0.01842 0.02843 0.04685 -2.73248 D209 1.46722 -0.00030 0.01829 0.02500 0.04328 1.51050 D210 1.37129 0.00060 0.01845 0.02701 0.04546 1.41674 D211 -0.66535 -0.00048 0.01832 0.02358 0.04189 -0.62346 D212 -0.71524 -0.00004 0.01763 0.02575 0.04338 -0.67186 D213 -2.75187 -0.00113 0.01749 0.02232 0.03982 -2.71206 Item Value Threshold Converged? Maximum Force 0.008840 0.002500 NO RMS Force 0.001079 0.001667 YES Maximum Displacement 0.452520 0.010000 NO RMS Displacement 0.076257 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973726 1.170422 0.003724 2 6 0 -0.386463 0.469774 -0.015630 3 8 0 1.941227 0.402867 -0.732679 4 6 0 0.904748 2.552489 -0.673586 5 6 0 -1.500268 1.352633 0.584523 6 8 0 -0.287507 -0.725145 0.746561 7 6 0 2.742602 -0.441213 0.028032 8 6 0 -0.143007 3.419578 0.024576 9 7 0 2.194193 3.247514 -0.723389 10 8 0 -2.771878 0.693854 0.458090 11 6 0 -1.555352 2.801330 0.066226 12 8 0 3.617290 0.410261 0.800451 13 6 0 3.569072 -1.348409 -0.919390 14 6 0 -3.237991 0.314057 -0.807038 15 7 0 -2.510494 3.571154 0.875345 16 6 0 4.901226 -0.061929 1.184761 17 6 0 4.874006 -0.626670 -1.277464 18 8 0 2.846148 -1.720787 -2.066609 19 8 0 -3.011522 -1.069584 -1.008180 20 6 0 -4.752754 0.579715 -0.904196 21 6 0 5.745676 -0.565066 -0.024560 22 6 0 4.836617 -1.087342 2.320014 23 7 0 5.480628 -1.274855 -2.447048 24 6 0 -3.526199 -1.869872 0.063508 25 6 0 -5.420401 -0.230305 0.201607 26 8 0 -5.007418 1.967654 -0.817320 27 8 0 6.851912 0.284485 -0.326952 28 8 0 4.288832 -0.447765 3.458556 29 6 0 -5.052901 -1.711184 0.070802 30 6 0 -3.008925 -3.280735 -0.186024 31 8 0 -6.828078 -0.044115 0.138991 32 8 0 -5.692816 -2.366785 1.182358 33 7 0 -1.574623 -3.343989 0.143852 34 1 0 1.310572 1.289886 1.041906 35 1 0 -0.603376 0.264247 -1.075256 36 1 0 0.594790 2.380371 -1.715024 37 1 0 -1.338285 1.363723 1.667930 38 1 0 -0.685851 -1.480001 0.266302 39 1 0 2.123573 -1.023855 0.719314 40 1 0 0.184687 3.600174 1.062702 41 1 0 -0.178572 4.402234 -0.460683 42 1 0 2.891569 2.561894 -1.014057 43 1 0 2.460070 3.500567 0.230414 44 1 0 -1.968064 2.782189 -0.949214 45 1 0 3.824722 -2.259839 -0.344426 46 1 0 -2.716235 0.822319 -1.622768 47 1 0 -2.810992 4.391939 0.353479 48 1 0 -2.041075 3.923539 1.710467 49 1 0 5.396379 0.829148 1.587792 50 1 0 4.635413 0.399769 -1.574357 51 1 0 3.518637 -1.732430 -2.777988 52 1 0 -5.091414 0.194885 -1.879324 53 1 0 6.113351 -1.586961 0.183228 54 1 0 4.231119 -1.955493 2.012085 55 1 0 5.860894 -1.454197 2.516399 56 1 0 6.241204 -0.693704 -2.794637 57 1 0 5.905745 -2.163538 -2.175902 58 1 0 -3.127622 -1.509132 1.018702 59 1 0 -5.029804 0.146830 1.158072 60 1 0 -5.853682 2.080748 -0.358487 61 1 0 7.458922 0.277922 0.429178 62 1 0 4.090617 -1.124809 4.122124 63 1 0 -5.471113 -2.088991 -0.875077 64 1 0 -3.621748 -3.998981 0.385136 65 1 0 -3.130537 -3.509751 -1.250938 66 1 0 -7.195681 -0.793979 0.640250 67 1 0 -5.872128 -3.285333 0.934725 68 1 0 -1.129013 -4.111250 -0.355440 69 1 0 -1.454993 -3.542073 1.136615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2256092 0.0620488 0.0558258 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4027.7775719553 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90809288 A.U. after 11 cycles Convg = 0.4759D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009124854 RMS 0.001065471 Step number 38 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.73D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -2.49637 0.00180 0.00241 0.00268 0.00342 Eigenvalues --- 0.00428 0.00474 0.00505 0.00575 0.00660 Eigenvalues --- 0.00694 0.00731 0.00766 0.00807 0.00884 Eigenvalues --- 0.01011 0.01063 0.01117 0.01270 0.01301 Eigenvalues --- 0.01373 0.01405 0.01583 0.01687 0.01867 Eigenvalues --- 0.01964 0.02404 0.02853 0.02966 0.03053 Eigenvalues --- 0.03356 0.03614 0.03665 0.03917 0.04093 Eigenvalues --- 0.04159 0.04329 0.04347 0.04407 0.04410 Eigenvalues --- 0.04472 0.04503 0.04595 0.04676 0.04709 Eigenvalues --- 0.04764 0.04850 0.04864 0.04901 0.04936 Eigenvalues --- 0.05051 0.05078 0.05202 0.05216 0.05253 Eigenvalues --- 0.05282 0.05380 0.05491 0.05616 0.05676 Eigenvalues --- 0.05689 0.05816 0.05897 0.05954 0.06025 Eigenvalues --- 0.06370 0.06436 0.06610 0.06767 0.06802 Eigenvalues --- 0.06952 0.07077 0.07212 0.07305 0.07430 Eigenvalues --- 0.07687 0.08114 0.08486 0.08597 0.08758 Eigenvalues --- 0.09014 0.09101 0.09299 0.10029 0.10263 Eigenvalues --- 0.10631 0.11079 0.11766 0.12257 0.12385 Eigenvalues --- 0.12827 0.13167 0.13637 0.14675 0.15062 Eigenvalues --- 0.15493 0.15833 0.15946 0.15973 0.15986 Eigenvalues --- 0.15998 0.16001 0.16024 0.16038 0.16065 Eigenvalues --- 0.16073 0.16141 0.16160 0.16207 0.16347 Eigenvalues --- 0.16484 0.16919 0.17209 0.17703 0.17961 Eigenvalues --- 0.18254 0.18940 0.19043 0.19405 0.19738 Eigenvalues --- 0.19896 0.20318 0.21084 0.21784 0.22089 Eigenvalues --- 0.22649 0.23635 0.23994 0.25119 0.25503 Eigenvalues --- 0.26014 0.26231 0.26381 0.26841 0.27029 Eigenvalues --- 0.27125 0.27287 0.27534 0.27650 0.27757 Eigenvalues --- 0.28392 0.28889 0.30473 0.32430 0.32837 Eigenvalues --- 0.32977 0.34107 0.34156 0.34218 0.34280 Eigenvalues --- 0.34286 0.34311 0.34347 0.34378 0.34404 Eigenvalues --- 0.34418 0.34432 0.34499 0.34518 0.34562 Eigenvalues --- 0.34592 0.34669 0.34754 0.34806 0.34887 Eigenvalues --- 0.35278 0.35495 0.35791 0.35869 0.35994 Eigenvalues --- 0.36862 0.37178 0.37723 0.38132 0.38685 Eigenvalues --- 0.39217 0.40591 0.40833 0.41310 0.41530 Eigenvalues --- 0.41988 0.42367 0.42924 0.43810 0.43908 Eigenvalues --- 0.43924 0.43982 0.44029 0.44082 0.44138 Eigenvalues --- 0.44194 0.44263 0.46510 0.48974 0.51379 Eigenvalues --- 0.51468 0.51478 0.51616 0.51764 0.51918 Eigenvalues --- 0.540861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.496368 Eigenvector: 1 R1 -0.14257 R2 0.00399 R3 -0.01798 R4 0.00385 R5 -0.10456 R6 -0.07283 R7 0.09927 R8 -0.02676 R9 -0.00199 R10 -0.02644 R11 -0.01628 R12 0.07102 R13 -0.04892 R14 -0.03160 R15 -0.04285 R16 -0.00820 R17 0.03808 R18 0.03764 R19 0.01356 R20 0.00133 R21 -0.00033 R22 0.00401 R23 -0.00042 R24 0.11843 R25 0.00773 R26 -0.00936 R27 -0.02683 R28 -0.06884 R29 0.03421 R30 -0.02811 R31 -0.22400 R32 0.00459 R33 -0.03870 R34 0.00534 R35 0.01018 R36 -0.04217 R37 -0.03590 R38 -0.00173 R39 0.00793 R40 0.04220 R41 0.00180 R42 -0.01681 R43 -0.04471 R44 -0.07695 R45 0.10024 R46 -0.01560 R47 0.02250 R48 0.00388 R49 -0.00901 R50 0.01859 R51 0.01164 R52 0.00786 R53 0.00536 R54 -0.01596 R55 -0.03378 R56 0.00579 R57 -0.07539 R58 -0.07489 R59 0.00257 R60 -0.04002 R61 -0.00495 R62 -0.00759 R63 0.08250 R64 -0.00080 R65 0.00259 R66 0.02016 R67 0.02826 R68 0.06834 R69 -0.01598 R70 0.01556 R71 0.01281 A1 0.12270 A2 -0.07331 A3 -0.01764 A4 -0.07800 A5 -0.00978 A6 0.05557 A7 0.09169 A8 -0.16474 A9 -0.05985 A10 0.01046 A11 -0.01594 A12 0.13930 A13 -0.05331 A14 0.01349 A15 -0.06007 A16 -0.00360 A17 0.04013 A18 0.00431 A19 0.00569 A20 0.08454 A21 -0.00237 A22 -0.06284 A23 -0.10711 A24 0.01150 A25 0.08073 A26 0.08541 A27 0.01440 A28 -0.01776 A29 -0.00628 A30 0.00632 A31 -0.04230 A32 0.04407 A33 0.01814 A34 0.00141 A35 -0.00937 A36 -0.01784 A37 0.00721 A38 -0.00096 A39 -0.04094 A40 0.00121 A41 0.00771 A42 0.40099 A43 -0.05373 A44 0.04544 A45 -0.00231 A46 0.01725 A47 0.02932 A48 -0.03571 A49 0.01922 A50 -0.04921 A51 0.07819 A52 0.00072 A53 -0.01626 A54 0.03347 A55 -0.04686 A56 -0.04792 A57 -0.10334 A58 0.10788 A59 0.09454 A60 0.04306 A61 -0.08740 A62 -0.02547 A63 0.00904 A64 -0.00798 A65 -0.03055 A66 0.00283 A67 0.01405 A68 0.03389 A69 -0.00175 A70 -0.02034 A71 0.02179 A72 -0.03623 A73 0.02332 A74 0.01561 A75 -0.00644 A76 -0.01687 A77 0.00446 A78 -0.01983 A79 -0.09292 A80 0.02854 A81 0.02076 A82 0.01972 A83 0.04021 A84 -0.01729 A85 0.00829 A86 -0.01587 A87 0.01139 A88 0.00499 A89 -0.00725 A90 -0.00154 A91 -0.00814 A92 0.00025 A93 -0.00018 A94 -0.00406 A95 0.00142 A96 0.01089 A97 -0.02833 A98 0.03391 A99 -0.01112 A100 -0.01407 A101 0.04054 A102 -0.02601 A103 -0.03904 A104 0.03119 A105 0.00585 A106 0.05258 A107 0.01144 A108 -0.04315 A109 -0.01719 A110 -0.03084 A111 0.02644 A112 0.06597 A113 0.00636 A114 0.01437 A115 -0.01102 A116 0.00993 A117 0.04388 A118 -0.02646 A119 -0.01199 A120 -0.00843 A121 0.02643 A122 -0.05255 A123 0.00838 A124 0.02652 A125 -0.01434 A126 0.00511 A127 -0.11381 A128 0.04156 A129 -0.03043 A130 -0.00604 A131 -0.00774 D1 0.03653 D2 0.07554 D3 0.03070 D4 -0.02787 D5 0.01113 D6 -0.03370 D7 -0.01774 D8 0.02127 D9 -0.02356 D10 0.00654 D11 0.07299 D12 0.05625 D13 -0.02528 D14 -0.00613 D15 -0.03558 D16 0.03310 D17 0.05226 D18 0.02281 D19 0.00712 D20 0.02628 D21 -0.00317 D22 -0.01120 D23 0.06414 D24 0.00902 D25 -0.15232 D26 -0.07698 D27 -0.13210 D28 0.01700 D29 0.09234 D30 0.03722 D31 0.06497 D32 0.04765 D33 -0.02960 D34 0.09620 D35 0.09005 D36 0.05089 D37 -0.00556 D38 -0.01538 D39 -0.02079 D40 0.03313 D41 0.02331 D42 0.01790 D43 0.00027 D44 -0.00955 D45 -0.01496 D46 -0.03182 D47 -0.02143 D48 -0.02746 D49 -0.01706 D50 0.00309 D51 0.01349 D52 -0.05293 D53 -0.07300 D54 -0.02120 D55 0.02450 D56 0.00762 D57 0.02738 D58 0.00431 D59 -0.01257 D60 0.00719 D61 0.00220 D62 -0.01468 D63 0.00508 D64 -0.00126 D65 -0.01068 D66 0.02023 D67 0.00713 D68 0.00986 D69 0.02188 D70 -0.00347 D71 -0.00075 D72 0.01127 D73 0.01609 D74 0.01881 D75 0.03084 D76 -0.02677 D77 0.00443 D78 -0.00984 D79 -0.02752 D80 0.00369 D81 -0.01058 D82 -0.02025 D83 0.01095 D84 -0.00332 D85 0.21546 D86 0.23869 D87 0.12530 D88 -0.01443 D89 0.00437 D90 0.00860 D91 0.02740 D92 -0.01381 D93 0.00499 D94 0.00422 D95 -0.01880 D96 -0.00422 D97 0.00661 D98 0.01669 D99 -0.01028 D100 0.05994 D101 0.07001 D102 0.04305 D103 0.01382 D104 0.02390 D105 -0.00306 D106 0.01265 D107 0.03150 D108 0.03063 D109 -0.13953 D110 -0.04286 D111 -0.01070 D112 0.06402 D113 0.04598 D114 0.05369 D115 0.00185 D116 -0.01619 D117 -0.00847 D118 0.05890 D119 0.04086 D120 0.04858 D121 -0.00379 D122 -0.00212 D123 -0.00672 D124 0.00314 D125 0.00481 D126 0.00021 D127 -0.00344 D128 -0.00177 D129 -0.00637 D130 -0.00736 D131 -0.01737 D132 -0.00423 D133 0.00316 D134 -0.00685 D135 0.00629 D136 -0.00099 D137 -0.01100 D138 0.00214 D139 -0.03367 D140 -0.02242 D141 -0.01950 D142 -0.01424 D143 -0.00299 D144 -0.00007 D145 0.00210 D146 0.01336 D147 0.01628 D148 0.01151 D149 0.00091 D150 0.02281 D151 0.01222 D152 0.01202 D153 0.00143 D154 -0.01398 D155 -0.04485 D156 -0.02880 D157 0.04647 D158 0.02603 D159 0.01305 D160 0.06306 D161 0.04262 D162 0.02964 D163 0.04228 D164 0.02184 D165 0.00886 D166 0.06090 D167 -0.02451 D168 0.02865 D169 -0.00127 D170 0.00273 D171 -0.00390 D172 -0.00328 D173 0.00429 D174 -0.00778 D175 0.02280 D176 0.05739 D177 0.02818 D178 0.00549 D179 0.04008 D180 0.01087 D181 0.00103 D182 0.03563 D183 0.00641 D184 0.00508 D185 0.02072 D186 0.00253 D187 -0.00700 D188 0.00864 D189 -0.00956 D190 0.01079 D191 0.02643 D192 0.00824 D193 0.01476 D194 0.00448 D195 -0.02481 D196 0.05345 D197 0.04316 D198 0.01388 D199 0.05512 D200 0.04484 D201 0.01556 D202 -0.06102 D203 -0.12358 D204 -0.09117 D205 -0.04538 D206 -0.01991 D207 0.01253 D208 -0.02728 D209 0.00391 D210 0.00277 D211 0.03396 D212 -0.01052 D213 0.02067 Cosine: 0.243 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.80709 0.39524 -0.34429 0.04706 -0.02327 DIIS coeff's: 0.09074 0.02743 Cosine: 0.899 > 0.560 Length: 0.746 GDIIS step was calculated using 7 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.03087916 RMS(Int)= 0.00013304 Iteration 2 RMS(Cart)= 0.00031032 RMS(Int)= 0.00001083 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89159 0.00213 0.00043 -0.00300 -0.00257 2.88901 R2 2.71719 0.00013 -0.00081 0.00126 0.00046 2.71765 R3 2.91141 0.00005 -0.00005 -0.00204 -0.00208 2.90934 R4 2.07488 0.00005 0.00027 0.00008 0.00035 2.07523 R5 2.91544 0.00281 0.00129 0.00056 0.00186 2.91730 R6 2.68485 0.00129 -0.00017 0.00022 0.00004 2.68489 R7 2.08050 -0.00173 0.00007 0.00019 0.00027 2.08077 R8 2.62757 0.00004 -0.00001 -0.00117 -0.00118 2.62639 R9 2.88891 0.00060 -0.00009 0.00161 0.00152 2.89043 R10 2.76973 0.00067 -0.00006 0.00050 0.00044 2.77016 R11 2.07895 0.00021 -0.00001 -0.00021 -0.00022 2.07873 R12 2.71685 -0.00161 -0.00043 0.00027 -0.00016 2.71669 R13 2.90943 0.00079 -0.00038 0.00102 0.00063 2.91007 R14 2.07021 0.00070 -0.00017 0.00021 0.00004 2.07025 R15 1.85071 0.00258 -0.00033 0.00379 0.00346 1.85417 R16 2.72980 0.00014 0.00002 -0.00063 -0.00062 2.72918 R17 2.92979 -0.00092 -0.00087 0.00128 0.00041 2.93019 R18 2.07056 -0.00067 -0.00035 0.00055 0.00020 2.07076 R19 2.91452 -0.00020 0.00038 -0.00023 0.00016 2.91468 R20 2.08531 -0.00008 -0.00002 -0.00001 -0.00003 2.08528 R21 2.07212 -0.00003 0.00001 -0.00007 -0.00005 2.07207 R22 1.92798 -0.00010 0.00005 -0.00003 0.00002 1.92800 R23 1.93129 -0.00003 -0.00001 -0.00002 -0.00003 1.93125 R24 2.64700 -0.00299 -0.00117 -0.00064 -0.00181 2.64519 R25 2.77706 0.00036 0.00038 0.00089 0.00127 2.77833 R26 2.07166 0.00055 0.00049 0.00023 0.00072 2.07238 R27 2.68524 0.00064 -0.00008 0.00006 -0.00003 2.68521 R28 2.89811 0.00147 0.00022 0.00042 0.00064 2.89876 R29 2.65733 -0.00095 0.00015 -0.00096 -0.00081 2.65652 R30 2.09295 0.00074 0.00005 0.00063 0.00068 2.09363 R31 2.67662 0.00452 -0.00064 0.00117 0.00054 2.67716 R32 2.91197 -0.00023 0.00024 -0.00029 -0.00005 2.91192 R33 2.06662 0.00071 0.00029 -0.00013 0.00016 2.06678 R34 1.92375 -0.00008 -0.00013 0.00018 0.00005 1.92380 R35 1.92896 -0.00022 -0.00014 0.00008 -0.00005 1.92891 R36 2.94500 0.00101 0.00002 0.00028 0.00030 2.94530 R37 2.89347 0.00061 -0.00018 -0.00045 -0.00064 2.89283 R38 2.07149 0.00001 0.00009 -0.00020 -0.00010 2.07139 R39 2.88663 -0.00008 -0.00041 0.00034 -0.00007 2.88656 R40 2.77479 -0.00084 0.00026 -0.00051 -0.00025 2.77453 R41 2.06893 0.00007 0.00020 0.00016 0.00036 2.06929 R42 1.85004 0.00038 0.00008 0.00004 0.00012 1.85016 R43 2.70823 0.00078 -0.00011 -0.00016 -0.00028 2.70795 R44 2.88125 0.00199 0.00054 0.00114 0.00169 2.88294 R45 2.67166 -0.00163 -0.00054 0.00086 0.00032 2.67198 R46 2.08184 0.00021 0.00005 -0.00029 -0.00023 2.08161 R47 2.69704 -0.00050 -0.00000 -0.00014 -0.00014 2.69690 R48 2.08952 0.00001 -0.00004 0.00023 0.00020 2.08972 R49 2.67609 0.00018 -0.00010 0.00001 -0.00010 2.67599 R50 2.08310 -0.00033 0.00016 0.00003 0.00020 2.08330 R51 2.08923 -0.00024 0.00009 -0.00006 0.00004 2.08927 R52 1.92440 -0.00030 0.00007 -0.00038 -0.00032 1.92408 R53 1.93085 -0.00019 0.00004 -0.00019 -0.00015 1.93071 R54 2.90062 0.00092 0.00003 0.00108 0.00111 2.90174 R55 2.87858 0.00037 -0.00064 -0.00052 -0.00116 2.87742 R56 2.07129 -0.00008 -0.00004 0.00001 -0.00004 2.07126 R57 2.89392 0.00219 0.00087 0.00161 0.00247 2.89639 R58 2.68590 0.00173 0.00028 0.00018 0.00046 2.68636 R59 2.07837 0.00000 0.00004 0.00028 0.00032 2.07869 R60 1.83165 0.00082 0.00009 0.00004 0.00013 1.83178 R61 1.83239 0.00010 0.00005 -0.00002 0.00003 1.83241 R62 1.83021 0.00010 0.00000 -0.00007 -0.00007 1.83014 R63 2.72203 -0.00201 0.00020 -0.00094 -0.00074 2.72129 R64 2.08070 -0.00010 0.00009 -0.00035 -0.00027 2.08043 R65 2.78377 0.00071 -0.00091 0.00315 0.00224 2.78601 R66 2.08526 -0.00060 0.00019 -0.00098 -0.00079 2.08447 R67 2.07119 -0.00054 0.00004 -0.00003 0.00002 2.07121 R68 1.84061 -0.00109 0.00007 0.00025 0.00032 1.84093 R69 1.82943 0.00026 0.00006 -0.00013 -0.00007 1.82937 R70 1.92395 -0.00031 -0.00005 0.00000 -0.00005 1.92390 R71 1.92634 -0.00034 -0.00010 -0.00014 -0.00025 1.92610 A1 1.92540 -0.00260 0.00194 -0.00152 0.00046 1.92586 A2 1.94486 0.00143 -0.00109 0.00064 -0.00043 1.94443 A3 1.91186 0.00055 0.00074 0.00094 0.00169 1.91355 A4 1.85859 0.00166 -0.00284 0.00246 -0.00042 1.85817 A5 1.91336 0.00019 0.00058 -0.00001 0.00060 1.91396 A6 1.90902 -0.00122 0.00056 -0.00252 -0.00197 1.90705 A7 1.95498 -0.00174 -0.00056 0.00187 0.00129 1.95627 A8 1.89274 0.00262 -0.00314 -0.00149 -0.00463 1.88810 A9 1.84709 0.00127 -0.00252 0.00048 -0.00205 1.84504 A10 1.89957 0.00049 0.00268 0.00022 0.00293 1.90250 A11 1.91664 0.00021 0.00140 -0.00082 0.00064 1.91729 A12 1.95309 -0.00290 0.00179 -0.00024 0.00164 1.95473 A13 2.01713 0.00056 0.00020 -0.00168 -0.00148 2.01565 A14 1.91635 -0.00021 0.00140 -0.00302 -0.00159 1.91476 A15 1.98334 0.00103 -0.00090 0.00009 -0.00082 1.98252 A16 1.86339 0.00017 -0.00141 0.00257 0.00118 1.86457 A17 1.92785 -0.00060 0.00039 0.00137 0.00175 1.92960 A18 1.90494 -0.00026 0.00040 -0.00049 -0.00011 1.90484 A19 1.86491 -0.00014 0.00004 -0.00043 -0.00037 1.86454 A20 1.91997 -0.00178 -0.00064 -0.00158 -0.00221 1.91776 A21 2.01899 0.00024 0.00035 0.00048 0.00083 2.01982 A22 1.85850 0.00108 -0.00074 0.00008 -0.00068 1.85783 A23 1.94971 0.00195 -0.00001 -0.00204 -0.00204 1.94767 A24 1.79506 0.00004 -0.00014 0.00290 0.00277 1.79783 A25 1.90571 -0.00161 0.00112 0.00061 0.00172 1.90743 A26 1.93568 -0.00194 0.00087 -0.00025 0.00062 1.93630 A27 1.85845 -0.00022 0.00073 -0.00031 0.00042 1.85887 A28 1.90511 0.00027 -0.00051 0.00172 0.00121 1.90633 A29 1.92022 0.00016 0.00024 -0.00007 0.00017 1.92039 A30 1.92718 -0.00005 0.00012 -0.00094 -0.00083 1.92635 A31 1.89460 0.00089 -0.00044 0.00004 -0.00040 1.89420 A32 1.95580 -0.00101 -0.00010 -0.00045 -0.00054 1.95526 A33 1.99609 -0.00020 0.00092 -0.00033 0.00059 1.99668 A34 1.89540 0.00002 0.00047 -0.00045 0.00000 1.89540 A35 1.90542 0.00012 -0.00021 0.00049 0.00028 1.90571 A36 1.88824 0.00024 -0.00146 0.00032 -0.00113 1.88710 A37 1.91929 -0.00024 0.00040 -0.00047 -0.00009 1.91920 A38 1.85386 0.00008 -0.00020 0.00052 0.00032 1.85418 A39 1.86749 0.00074 -0.00079 -0.00010 -0.00089 1.86660 A40 1.89081 0.00015 0.00015 0.00068 0.00083 1.89163 A41 1.82809 -0.00022 0.00044 -0.00080 -0.00036 1.82772 A42 2.09208 -0.00912 -0.00391 -0.00022 -0.00414 2.08794 A43 1.93213 0.00066 -0.00073 0.00067 -0.00005 1.93208 A44 1.90797 -0.00056 0.00151 0.00001 0.00152 1.90949 A45 1.88479 0.00009 0.00000 -0.00106 -0.00105 1.88374 A46 1.98238 -0.00031 -0.00079 0.00076 -0.00004 1.98234 A47 1.90364 -0.00058 -0.00022 -0.00130 -0.00152 1.90212 A48 1.84881 0.00072 0.00029 0.00080 0.00110 1.84992 A49 2.08962 -0.00037 0.00081 -0.00343 -0.00265 2.08697 A50 1.89747 0.00093 -0.00053 0.00143 0.00089 1.89836 A51 1.95999 -0.00143 0.00128 0.00037 0.00165 1.96165 A52 1.86225 -0.00003 -0.00056 -0.00021 -0.00078 1.86147 A53 1.95151 0.00029 0.00014 -0.00130 -0.00115 1.95036 A54 1.88818 -0.00066 0.00087 -0.00130 -0.00042 1.88776 A55 1.90104 0.00089 -0.00123 0.00098 -0.00025 1.90079 A56 1.91763 0.00039 -0.00076 -0.00112 -0.00189 1.91575 A57 1.91485 0.00239 0.00081 -0.00241 -0.00161 1.91324 A58 1.97026 -0.00254 -0.00140 -0.00038 -0.00177 1.96849 A59 1.89297 -0.00188 0.00002 -0.00054 -0.00052 1.89245 A60 1.84606 -0.00059 0.00154 0.00120 0.00273 1.84879 A61 1.91967 0.00210 -0.00016 0.00337 0.00321 1.92287 A62 1.90918 0.00080 0.00036 0.00144 0.00180 1.91098 A63 1.90965 -0.00025 0.00015 -0.00059 -0.00045 1.90920 A64 1.85127 0.00009 0.00009 -0.00055 -0.00046 1.85082 A65 1.96819 0.00043 0.00056 -0.00286 -0.00229 1.96590 A66 1.96594 0.00001 -0.00066 0.00085 0.00018 1.96612 A67 1.81054 -0.00026 0.00079 0.00007 0.00086 1.81140 A68 1.96275 -0.00053 -0.00037 0.00123 0.00086 1.96361 A69 1.87862 0.00007 -0.00019 0.00083 0.00065 1.87927 A70 1.86591 0.00030 -0.00006 -0.00004 -0.00010 1.86581 A71 1.88917 -0.00043 -0.00073 0.00188 0.00115 1.89032 A72 1.90684 0.00086 0.00033 -0.00006 0.00027 1.90711 A73 1.89558 -0.00049 0.00075 -0.00004 0.00071 1.89629 A74 2.02125 -0.00047 0.00026 -0.00171 -0.00145 2.01980 A75 1.88491 0.00020 0.00035 -0.00010 0.00024 1.88515 A76 1.86282 0.00032 -0.00089 0.00006 -0.00083 1.86199 A77 1.81607 -0.00021 0.00003 -0.00088 -0.00085 1.81522 A78 1.96263 0.00129 -0.00021 0.00318 0.00296 1.96560 A79 1.86830 0.00189 -0.00033 0.00119 0.00086 1.86916 A80 1.92031 -0.00069 -0.00121 -0.00008 -0.00130 1.91902 A81 1.87315 -0.00031 0.00080 0.00132 0.00213 1.87528 A82 1.98026 -0.00014 0.00106 -0.00056 0.00049 1.98075 A83 1.89839 -0.00109 -0.00036 -0.00106 -0.00142 1.89697 A84 1.91979 0.00035 0.00005 -0.00066 -0.00062 1.91917 A85 1.91802 -0.00013 -0.00031 -0.00036 -0.00066 1.91736 A86 1.97385 0.00029 -0.00023 0.00000 -0.00023 1.97363 A87 1.90999 -0.00023 0.00036 0.00025 0.00061 1.91060 A88 1.86766 -0.00008 0.00045 -0.00028 0.00017 1.86783 A89 1.88243 0.00010 -0.00006 0.00024 0.00018 1.88261 A90 1.90943 0.00004 -0.00021 0.00014 -0.00008 1.90936 A91 1.88595 0.00022 0.00036 -0.00009 0.00027 1.88622 A92 1.92143 -0.00010 -0.00042 -0.00075 -0.00116 1.92027 A93 1.89107 0.00017 0.00033 0.00148 0.00181 1.89289 A94 1.94744 0.00005 -0.00040 -0.00046 -0.00086 1.94658 A95 1.94489 -0.00010 -0.00030 0.00017 -0.00013 1.94476 A96 1.87254 -0.00024 0.00043 -0.00031 0.00012 1.87267 A97 1.90553 0.00042 -0.00092 -0.00010 -0.00102 1.90451 A98 1.92245 -0.00056 -0.00010 0.00067 0.00057 1.92302 A99 1.85062 0.00023 -0.00037 0.00013 -0.00023 1.85039 A100 1.87866 -0.00021 -0.00008 -0.00332 -0.00340 1.87525 A101 1.84706 -0.00068 -0.00152 0.00188 0.00039 1.84745 A102 1.91484 0.00047 0.00033 -0.00216 -0.00182 1.91302 A103 2.02005 0.00166 0.00043 0.00507 0.00549 2.02553 A104 1.90024 -0.00047 0.00076 0.00188 0.00263 1.90287 A105 1.90086 -0.00076 0.00003 -0.00369 -0.00368 1.89718 A106 1.92486 -0.00092 -0.00011 0.00459 0.00451 1.92937 A107 1.90937 -0.00040 0.00311 -0.00185 0.00125 1.91062 A108 1.86820 0.00099 -0.00182 -0.00022 -0.00205 1.86615 A109 1.93970 0.00055 0.00018 0.00094 0.00113 1.94082 A110 1.89721 0.00033 -0.00080 -0.00348 -0.00427 1.89294 A111 1.92317 -0.00054 -0.00071 -0.00000 -0.00072 1.92245 A112 1.87644 -0.00118 0.00112 0.00023 0.00134 1.87778 A113 1.89227 -0.00011 0.00013 0.00011 0.00025 1.89252 A114 1.89051 -0.00030 -0.00002 0.00024 0.00022 1.89073 A115 1.91672 0.00023 0.00145 -0.00118 0.00027 1.91699 A116 1.98065 -0.00019 0.00014 0.00119 0.00135 1.98200 A117 1.91583 -0.00093 -0.00066 -0.00037 -0.00103 1.91480 A118 1.84170 0.00057 0.00013 -0.00084 -0.00069 1.84101 A119 1.89024 0.00024 -0.00016 0.00040 0.00023 1.89047 A120 1.91560 0.00017 -0.00090 0.00077 -0.00013 1.91547 A121 1.91105 -0.00091 -0.00175 0.00005 -0.00171 1.90934 A122 1.90655 0.00102 -0.00052 -0.00078 -0.00131 1.90524 A123 1.89127 0.00019 0.00023 0.00284 0.00307 1.89434 A124 1.97890 -0.00037 0.00149 -0.00174 -0.00025 1.97866 A125 1.89298 0.00026 0.00040 -0.00060 -0.00019 1.89279 A126 1.88103 -0.00015 0.00016 0.00046 0.00062 1.88166 A127 1.82375 0.00256 0.00030 0.00018 0.00048 1.82423 A128 1.89309 -0.00081 0.00013 0.00027 0.00040 1.89348 A129 1.92697 0.00066 0.00040 0.00000 0.00041 1.92738 A130 1.91845 0.00026 0.00034 0.00067 0.00102 1.91947 A131 1.85438 0.00015 -0.00008 0.00045 0.00037 1.85475 D1 -2.99688 -0.00064 0.00196 -0.00229 -0.00036 -2.99724 D2 1.18963 -0.00191 0.00103 -0.00274 -0.00174 1.18789 D3 -0.90861 -0.00056 0.00181 -0.00194 -0.00014 -0.90875 D4 -0.93624 0.00065 -0.00104 0.00020 -0.00086 -0.93710 D5 -3.03291 -0.00062 -0.00198 -0.00025 -0.00224 -3.03515 D6 1.15203 0.00073 -0.00119 0.00054 -0.00064 1.15139 D7 1.17857 0.00042 -0.00055 -0.00192 -0.00248 1.17609 D8 -0.91810 -0.00085 -0.00149 -0.00238 -0.00386 -0.92196 D9 -3.01634 0.00050 -0.00070 -0.00158 -0.00227 -3.01860 D10 -1.67905 -0.00045 0.00697 -0.01529 -0.00828 -1.68733 D11 2.49122 -0.00170 0.00895 -0.01670 -0.00777 2.48345 D12 0.42778 -0.00129 0.00958 -0.01508 -0.00551 0.42226 D13 1.00771 0.00043 -0.00075 0.00462 0.00387 1.01157 D14 -3.10661 0.00023 0.00017 0.00415 0.00434 -3.10227 D15 -1.05520 0.00076 -0.00117 0.00534 0.00417 -1.05102 D16 3.10813 -0.00088 -0.00075 0.00468 0.00392 3.11204 D17 -1.00619 -0.00108 0.00018 0.00421 0.00438 -1.00180 D18 1.04522 -0.00056 -0.00116 0.00541 0.00422 1.04945 D19 -1.10876 -0.00037 -0.00135 0.00472 0.00335 -1.10541 D20 1.06011 -0.00057 -0.00043 0.00425 0.00382 1.06393 D21 3.11152 -0.00005 -0.00177 0.00544 0.00366 3.11518 D22 3.07000 0.00013 0.00249 -0.01129 -0.00880 3.06120 D23 0.84078 -0.00119 0.00277 -0.00746 -0.00470 0.83608 D24 -1.27995 -0.00009 0.00167 -0.00861 -0.00694 -1.28689 D25 -1.12050 0.00264 -0.00003 -0.01183 -0.01183 -1.13233 D26 2.93346 0.00132 0.00025 -0.00800 -0.00773 2.92573 D27 0.81273 0.00242 -0.00084 -0.00915 -0.00997 0.80276 D28 1.02298 -0.00051 0.00507 -0.01251 -0.00747 1.01551 D29 -1.20624 -0.00183 0.00535 -0.00868 -0.00336 -1.20960 D30 2.95622 -0.00073 0.00426 -0.00983 -0.00560 2.95061 D31 -2.32657 -0.00127 0.01565 -0.00178 0.01388 -2.31269 D32 1.82574 -0.00106 0.01668 -0.00329 0.01337 1.83911 D33 -0.29567 0.00023 0.01171 -0.00225 0.00948 -0.28619 D34 -1.21225 -0.00235 -0.00185 -0.00870 -0.01056 -1.22280 D35 2.99043 -0.00230 -0.00214 -0.00833 -0.01046 2.97997 D36 0.83762 -0.00133 -0.00184 -0.00887 -0.01071 0.82691 D37 -0.99006 0.00002 0.00191 -0.00488 -0.00299 -0.99305 D38 1.12053 0.00021 0.00099 -0.00503 -0.00405 1.11648 D39 3.13471 0.00038 0.00090 -0.00440 -0.00352 3.13119 D40 3.09237 -0.00072 0.00177 -0.00380 -0.00204 3.09034 D41 -1.08022 -0.00053 0.00085 -0.00395 -0.00310 -1.08332 D42 0.93395 -0.00036 0.00075 -0.00331 -0.00256 0.93139 D43 1.04692 -0.00004 0.00125 -0.00377 -0.00254 1.04439 D44 -3.12567 0.00015 0.00033 -0.00392 -0.00360 -3.12927 D45 -1.11149 0.00032 0.00023 -0.00329 -0.00306 -1.11456 D46 0.77577 0.00063 -0.00316 0.00553 0.00237 0.77814 D47 -1.18659 0.00045 -0.00334 0.00618 0.00283 -1.18376 D48 2.93841 0.00065 -0.00168 0.00268 0.00102 2.93943 D49 0.97605 0.00047 -0.00186 0.00333 0.00148 0.97753 D50 -1.27476 -0.00008 -0.00096 0.00259 0.00163 -1.27313 D51 3.04607 -0.00025 -0.00114 0.00324 0.00209 3.04816 D52 -1.00528 0.00082 -0.00407 0.00774 0.00364 -1.00164 D53 1.26176 0.00125 -0.00415 0.00544 0.00130 1.26306 D54 -2.97973 0.00029 -0.00292 0.00685 0.00394 -2.97579 D55 -0.78657 -0.00040 -0.00059 0.00716 0.00655 -0.78002 D56 -2.98309 -0.00006 -0.00014 0.00570 0.00555 -2.97755 D57 1.29628 -0.00067 -0.00128 0.00532 0.00402 1.30030 D58 -3.00092 0.00014 -0.00002 0.01079 0.01077 -2.99014 D59 1.08575 0.00048 0.00043 0.00934 0.00977 1.09552 D60 -0.91807 -0.00013 -0.00071 0.00895 0.00824 -0.90983 D61 1.30865 -0.00005 -0.00051 0.00805 0.00754 1.31619 D62 -0.88787 0.00030 -0.00005 0.00659 0.00654 -0.88133 D63 -2.89169 -0.00031 -0.00120 0.00621 0.00502 -2.88667 D64 -2.63908 -0.00008 0.00341 -0.01921 -0.01580 -2.65488 D65 -0.57302 0.00008 0.00329 -0.01784 -0.01455 -0.58757 D66 1.57733 -0.00061 0.00296 -0.01898 -0.01602 1.56130 D67 1.53914 -0.00007 -0.00183 0.01353 0.01170 1.55085 D68 -0.62966 -0.00013 -0.00251 0.01390 0.01139 -0.61827 D69 -2.71134 -0.00038 -0.00137 0.01262 0.01125 -2.70009 D70 -0.49817 0.00007 -0.00248 0.01343 0.01095 -0.48722 D71 -2.66696 0.00001 -0.00316 0.01380 0.01064 -2.65633 D72 1.53454 -0.00024 -0.00202 0.01252 0.01050 1.54504 D73 -2.61251 -0.00035 -0.00194 0.01435 0.01241 -2.60011 D74 1.50187 -0.00041 -0.00263 0.01472 0.01209 1.51397 D75 -0.57981 -0.00066 -0.00148 0.01343 0.01195 -0.56785 D76 0.86864 0.00048 -0.00205 -0.00005 -0.00211 0.86654 D77 3.02283 0.00001 -0.00122 0.00104 -0.00017 3.02266 D78 -1.20281 0.00033 -0.00148 0.00164 0.00016 -1.20265 D79 -1.24590 0.00041 -0.00218 0.00052 -0.00167 -1.24757 D80 0.90828 -0.00006 -0.00134 0.00161 0.00026 0.90854 D81 2.96583 0.00026 -0.00161 0.00221 0.00059 2.96642 D82 3.01960 0.00031 -0.00135 -0.00002 -0.00137 3.01823 D83 -1.10940 -0.00016 -0.00051 0.00107 0.00057 -1.10884 D84 0.94814 0.00016 -0.00078 0.00168 0.00089 0.94904 D85 1.75504 -0.00528 -0.01447 -0.00160 -0.01609 1.73895 D86 -2.44853 -0.00589 -0.01442 -0.00443 -0.01885 -2.46738 D87 -0.30085 -0.00319 -0.01503 -0.00212 -0.01714 -0.31799 D88 -2.77798 0.00010 0.00387 -0.00733 -0.00346 -2.78144 D89 1.48417 -0.00031 0.00346 -0.00715 -0.00367 1.48050 D90 1.33788 -0.00010 0.00425 -0.00877 -0.00453 1.33335 D91 -0.68316 -0.00051 0.00385 -0.00858 -0.00474 -0.68790 D92 -0.75113 0.00032 0.00479 -0.00814 -0.00336 -0.75448 D93 -2.77216 -0.00010 0.00438 -0.00795 -0.00357 -2.77574 D94 0.94498 0.00005 -0.00342 0.01419 0.01076 0.95574 D95 -1.29958 0.00040 -0.00283 0.01424 0.01141 -1.28818 D96 2.97234 0.00018 -0.00290 0.01385 0.01094 2.98328 D97 1.20581 -0.00013 0.00219 -0.00650 -0.00432 1.20149 D98 -2.86221 -0.00043 0.00223 -0.00740 -0.00517 -2.86738 D99 -0.83650 0.00014 0.00177 -0.00739 -0.00562 -0.84212 D100 -2.90356 -0.00109 0.00354 -0.00589 -0.00236 -2.90592 D101 -0.68839 -0.00140 0.00358 -0.00679 -0.00321 -0.69160 D102 1.33732 -0.00082 0.00312 -0.00677 -0.00366 1.33366 D103 -0.81019 -0.00023 0.00267 -0.00631 -0.00364 -0.81382 D104 1.40498 -0.00054 0.00272 -0.00721 -0.00449 1.40049 D105 -2.85250 0.00004 0.00225 -0.00719 -0.00494 -2.85744 D106 2.51125 -0.00016 0.00174 0.00844 0.01017 2.52142 D107 0.37272 -0.00054 0.00138 0.00726 0.00864 0.38137 D108 -1.71309 -0.00049 0.00100 0.00903 0.01004 -1.70305 D109 0.90877 0.00290 -0.00142 -0.00530 -0.00671 0.90206 D110 -1.18421 0.00090 -0.00197 -0.00137 -0.00332 -1.18753 D111 3.04030 -0.00030 -0.00260 -0.00566 -0.00825 3.03205 D112 -1.02895 -0.00143 0.00179 -0.00522 -0.00342 -1.03238 D113 1.13014 -0.00081 0.00213 -0.00519 -0.00306 1.12709 D114 -3.06448 -0.00097 0.00198 -0.00524 -0.00327 -3.06775 D115 1.06576 -0.00069 0.00135 -0.00834 -0.00698 1.05878 D116 -3.05832 -0.00007 0.00170 -0.00831 -0.00662 -3.06494 D117 -0.96976 -0.00022 0.00154 -0.00837 -0.00683 -0.97659 D118 3.07699 -0.00132 0.00311 -0.00539 -0.00227 3.07471 D119 -1.04710 -0.00070 0.00345 -0.00536 -0.00191 -1.04900 D120 1.04146 -0.00085 0.00330 -0.00542 -0.00212 1.03935 D121 -0.16169 -0.00001 0.00269 -0.00545 -0.00276 -0.16444 D122 1.92407 -0.00001 0.00289 -0.00604 -0.00315 1.92092 D123 -2.22569 0.00008 0.00272 -0.00568 -0.00296 -2.22865 D124 2.08453 -0.00008 0.00193 -0.00568 -0.00375 2.08078 D125 -2.11290 -0.00008 0.00214 -0.00628 -0.00414 -2.11704 D126 0.02052 0.00001 0.00197 -0.00592 -0.00395 0.01657 D127 -2.14801 0.00003 0.00154 -0.00450 -0.00296 -2.15097 D128 -0.06225 0.00003 0.00175 -0.00510 -0.00335 -0.06560 D129 2.07117 0.00012 0.00158 -0.00474 -0.00316 2.06801 D130 -1.09559 0.00021 0.00204 0.01374 0.01579 -1.07980 D131 1.03518 0.00035 0.00152 0.01266 0.01419 1.04936 D132 3.07802 0.00011 0.00200 0.01273 0.01474 3.09276 D133 2.94021 0.00006 0.00215 0.01592 0.01806 2.95828 D134 -1.21221 0.00020 0.00163 0.01483 0.01646 -1.19574 D135 0.83064 -0.00004 0.00211 0.01491 0.01702 0.84765 D136 0.88204 0.00009 0.00262 0.01424 0.01685 0.89889 D137 3.01280 0.00023 0.00210 0.01315 0.01525 3.02805 D138 -1.22754 -0.00001 0.00257 0.01323 0.01580 -1.21174 D139 -0.83890 0.00071 -0.00207 0.00230 0.00023 -0.83866 D140 -2.98836 0.00049 -0.00188 0.00268 0.00080 -2.98756 D141 1.24207 0.00043 -0.00184 0.00255 0.00071 1.24277 D142 -2.98617 0.00026 -0.00211 0.00210 -0.00000 -2.98617 D143 1.14755 0.00003 -0.00192 0.00249 0.00056 1.14812 D144 -0.90520 -0.00003 -0.00188 0.00235 0.00047 -0.90473 D145 1.21028 0.00000 -0.00138 0.00321 0.00182 1.21210 D146 -0.93919 -0.00022 -0.00120 0.00359 0.00239 -0.93680 D147 -2.99195 -0.00028 -0.00115 0.00345 0.00230 -2.98965 D148 2.95050 -0.00023 0.00351 -0.00255 0.00096 2.95146 D149 -1.30730 -0.00002 0.00249 -0.00207 0.00042 -1.30688 D150 -1.19474 -0.00046 0.00300 -0.00134 0.00165 -1.19308 D151 0.83065 -0.00025 0.00198 -0.00086 0.00111 0.83176 D152 0.90401 -0.00027 0.00294 -0.00251 0.00044 0.90445 D153 2.92940 -0.00006 0.00192 -0.00203 -0.00010 2.92929 D154 1.12920 0.00021 -0.00036 0.00560 0.00525 1.13446 D155 -2.98418 0.00167 -0.00078 0.01087 0.01010 -2.97408 D156 -0.93603 0.00064 -0.00140 0.00647 0.00507 -0.93096 D157 -0.98089 -0.00074 0.00138 0.00664 0.00801 -0.97288 D158 -3.11943 -0.00056 -0.00089 0.00369 0.00280 -3.11664 D159 1.08015 -0.00027 -0.00068 0.00484 0.00415 1.08430 D160 -3.10265 -0.00110 0.00248 0.00626 0.00873 -3.09392 D161 1.04199 -0.00092 0.00020 0.00330 0.00351 1.04550 D162 -1.04162 -0.00063 0.00042 0.00445 0.00487 -1.03675 D163 1.03788 -0.00066 0.00196 0.00827 0.01023 1.04812 D164 -1.10066 -0.00048 -0.00031 0.00532 0.00502 -1.09564 D165 3.09892 -0.00019 -0.00010 0.00647 0.00637 3.10529 D166 -2.55353 -0.00125 0.00074 0.00304 0.00378 -2.54976 D167 -0.46111 0.00058 0.00016 0.00413 0.00429 -0.45683 D168 1.66968 -0.00067 0.00046 0.00187 0.00233 1.67202 D169 1.11054 0.00002 -0.00026 0.00184 0.00158 1.11212 D170 -3.05816 -0.00002 -0.00048 0.00121 0.00073 -3.05743 D171 -1.02319 0.00008 -0.00041 0.00141 0.00100 -1.02219 D172 2.95780 -0.00008 0.00043 -0.00577 -0.00534 2.95246 D173 0.84311 -0.00014 0.00096 -0.00450 -0.00354 0.83957 D174 -1.24968 0.00020 0.00088 -0.00391 -0.00302 -1.25271 D175 -0.98897 -0.00014 0.00207 -0.00056 0.00150 -0.98747 D176 -3.04536 -0.00089 0.00079 0.00055 0.00133 -3.04402 D177 1.08734 -0.00027 0.00234 -0.00102 0.00131 1.08866 D178 -3.05025 -0.00014 0.00376 -0.00372 0.00006 -3.05019 D179 1.17656 -0.00090 0.00248 -0.00261 -0.00011 1.17645 D180 -0.97393 -0.00027 0.00403 -0.00418 -0.00013 -0.97406 D181 1.08564 0.00004 0.00285 -0.00398 -0.00115 1.08449 D182 -0.97074 -0.00071 0.00157 -0.00287 -0.00132 -0.97206 D183 -3.12123 -0.00009 0.00312 -0.00444 -0.00133 -3.12257 D184 1.29237 -0.00024 0.00382 0.00246 0.00629 1.29866 D185 -2.81418 -0.00063 0.00417 -0.00021 0.00396 -2.81022 D186 -0.76932 -0.00014 0.00419 0.00150 0.00571 -0.76361 D187 -2.91211 -0.00001 0.00291 0.00263 0.00554 -2.90657 D188 -0.73548 -0.00040 0.00326 -0.00004 0.00321 -0.73227 D189 1.30938 0.00009 0.00329 0.00167 0.00496 1.31434 D190 -0.76514 -0.00004 0.00422 0.00583 0.01005 -0.75509 D191 1.41150 -0.00043 0.00457 0.00316 0.00772 1.41921 D192 -2.82683 0.00006 0.00460 0.00487 0.00947 -2.81736 D193 0.96616 -0.00026 -0.00241 -0.00264 -0.00506 0.96110 D194 3.10704 -0.00002 -0.00130 -0.00239 -0.00370 3.10333 D195 -1.12582 0.00058 -0.00235 -0.00174 -0.00410 -1.12992 D196 3.08679 -0.00102 0.00160 -0.00123 0.00038 3.08716 D197 -1.05552 -0.00078 0.00270 -0.00097 0.00173 -1.05379 D198 0.99481 -0.00018 0.00166 -0.00033 0.00133 0.99614 D199 -1.07697 -0.00113 0.00031 -0.00294 -0.00262 -1.07959 D200 1.06391 -0.00089 0.00142 -0.00268 -0.00127 1.06264 D201 3.11424 -0.00028 0.00037 -0.00203 -0.00166 3.11258 D202 2.81315 0.00145 -0.00974 0.01190 0.00215 2.81530 D203 0.68349 0.00252 -0.01188 0.00676 -0.00512 0.67837 D204 -1.42068 0.00210 -0.01054 0.01052 -0.00002 -1.42070 D205 -1.52331 0.00089 -0.00003 -0.00844 -0.00846 -1.53177 D206 2.66046 0.00034 -0.00199 -0.00710 -0.00910 2.65135 D207 0.62730 -0.00033 -0.00144 -0.00749 -0.00894 0.61837 D208 -2.73248 0.00051 -0.00177 0.01106 0.00930 -2.72318 D209 1.51050 -0.00022 -0.00212 0.01011 0.00799 1.51849 D210 1.41674 0.00012 -0.00081 0.01323 0.01241 1.42915 D211 -0.62346 -0.00061 -0.00117 0.01228 0.01110 -0.61236 D212 -0.67186 0.00036 -0.00226 0.01416 0.01191 -0.65995 D213 -2.71206 -0.00037 -0.00261 0.01321 0.01060 -2.70146 Item Value Threshold Converged? Maximum Force 0.009125 0.002500 NO RMS Force 0.001065 0.001667 YES Maximum Displacement 0.191349 0.010000 NO RMS Displacement 0.030912 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960345 1.176044 -0.003501 2 6 0 -0.398919 0.476326 -0.008618 3 8 0 1.925686 0.398471 -0.732666 4 6 0 0.889059 2.547378 -0.699627 5 6 0 -1.512315 1.366635 0.583767 6 8 0 -0.290780 -0.707976 0.768785 7 6 0 2.735159 -0.426526 0.039183 8 6 0 -0.153475 3.424903 -0.004936 9 7 0 2.180122 3.238271 -0.768221 10 8 0 -2.783881 0.707844 0.457895 11 6 0 -1.567201 2.810844 0.052106 12 8 0 3.621134 0.442559 0.777772 13 6 0 3.548944 -1.360608 -0.893328 14 6 0 -3.239439 0.318657 -0.807164 15 7 0 -2.515860 3.592574 0.858651 16 6 0 4.900832 -0.032261 1.172780 17 6 0 4.858871 -0.658888 -1.273720 18 8 0 2.818804 -1.751898 -2.029098 19 8 0 -2.991644 -1.062585 -1.001533 20 6 0 -4.758078 0.559918 -0.907040 21 6 0 5.736682 -0.572623 -0.026617 22 6 0 4.827676 -1.029008 2.332331 23 7 0 5.456761 -1.341501 -2.427946 24 6 0 -3.489747 -1.868538 0.073541 25 6 0 -5.416409 -0.263160 0.195938 26 8 0 -5.033605 1.943913 -0.818192 27 8 0 6.847811 0.260711 -0.354739 28 8 0 4.267368 -0.363048 3.449387 29 6 0 -5.019783 -1.738749 0.075507 30 6 0 -2.937513 -3.267355 -0.164901 31 8 0 -6.827314 -0.102922 0.128773 32 8 0 -5.652016 -2.398786 1.188327 33 7 0 -1.504108 -3.293058 0.178938 34 1 0 1.301390 1.312338 1.031428 35 1 0 -0.617675 0.257487 -1.065341 36 1 0 0.571459 2.362178 -1.736388 37 1 0 -1.350663 1.385744 1.667134 38 1 0 -0.678957 -1.474820 0.295505 39 1 0 2.124329 -0.989717 0.753660 40 1 0 0.179955 3.615521 1.029551 41 1 0 -0.189633 4.402386 -0.500427 42 1 0 2.872658 2.546598 -1.056141 43 1 0 2.455257 3.502098 0.180003 44 1 0 -1.984688 2.781807 -0.961559 45 1 0 3.799724 -2.261821 -0.299721 46 1 0 -2.721363 0.833952 -1.620942 47 1 0 -2.815147 4.411091 0.332489 48 1 0 -2.041269 3.949046 1.689069 49 1 0 5.405561 0.863150 1.553563 50 1 0 4.628383 0.361686 -1.596783 51 1 0 3.490672 -1.793150 -2.740052 52 1 0 -5.090574 0.172207 -1.883010 53 1 0 6.097783 -1.591795 0.205238 54 1 0 4.225675 -1.904979 2.039702 55 1 0 5.850039 -1.390131 2.548442 56 1 0 6.221201 -0.775372 -2.791013 57 1 0 5.875360 -2.226598 -2.136019 58 1 0 -3.098125 -1.493794 1.026196 59 1 0 -5.036424 0.122564 1.153445 60 1 0 -5.880652 2.044991 -0.357859 61 1 0 7.458589 0.267954 0.398361 62 1 0 4.059895 -1.024433 4.125739 63 1 0 -5.426848 -2.130406 -0.869436 64 1 0 -3.537566 -3.995725 0.406192 65 1 0 -3.043259 -3.506995 -1.229179 66 1 0 -7.183116 -0.858769 0.629897 67 1 0 -5.820669 -3.320027 0.943359 68 1 0 -1.032645 -4.045603 -0.318953 69 1 0 -1.387706 -3.490853 1.172009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2258821 0.0623873 0.0560682 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4032.3963353294 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90830594 A.U. after 11 cycles Convg = 0.2933D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006879146 RMS 0.001006756 Step number 39 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.80D-01 RLast= 1.06D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -3.92157 0.00170 0.00239 0.00265 0.00348 Eigenvalues --- 0.00391 0.00441 0.00505 0.00585 0.00647 Eigenvalues --- 0.00687 0.00716 0.00766 0.00807 0.00917 Eigenvalues --- 0.01000 0.01112 0.01138 0.01273 0.01301 Eigenvalues --- 0.01375 0.01404 0.01537 0.01783 0.01885 Eigenvalues --- 0.02037 0.02467 0.02927 0.02947 0.03064 Eigenvalues --- 0.03347 0.03625 0.03718 0.03955 0.04147 Eigenvalues --- 0.04166 0.04322 0.04335 0.04379 0.04422 Eigenvalues --- 0.04465 0.04527 0.04628 0.04690 0.04709 Eigenvalues --- 0.04776 0.04821 0.04875 0.04900 0.04928 Eigenvalues --- 0.05026 0.05116 0.05207 0.05211 0.05270 Eigenvalues --- 0.05274 0.05368 0.05485 0.05616 0.05669 Eigenvalues --- 0.05686 0.05824 0.05885 0.05948 0.06006 Eigenvalues --- 0.06366 0.06394 0.06614 0.06755 0.06813 Eigenvalues --- 0.06946 0.07022 0.07234 0.07299 0.07394 Eigenvalues --- 0.07649 0.08340 0.08499 0.08586 0.08793 Eigenvalues --- 0.08996 0.09288 0.09844 0.10235 0.10554 Eigenvalues --- 0.10713 0.11083 0.11394 0.12151 0.12270 Eigenvalues --- 0.12878 0.13005 0.13671 0.14884 0.15246 Eigenvalues --- 0.15501 0.15833 0.15955 0.15979 0.15996 Eigenvalues --- 0.15998 0.16003 0.16026 0.16034 0.16063 Eigenvalues --- 0.16128 0.16135 0.16171 0.16197 0.16378 Eigenvalues --- 0.16493 0.16995 0.17344 0.17734 0.18182 Eigenvalues --- 0.18495 0.18980 0.19250 0.19382 0.19744 Eigenvalues --- 0.20028 0.20420 0.21144 0.21710 0.22139 Eigenvalues --- 0.22910 0.23002 0.24720 0.25495 0.25981 Eigenvalues --- 0.26295 0.26431 0.26720 0.27008 0.27066 Eigenvalues --- 0.27169 0.27303 0.27611 0.27664 0.27834 Eigenvalues --- 0.28825 0.29216 0.31355 0.32791 0.33216 Eigenvalues --- 0.33530 0.34146 0.34172 0.34226 0.34280 Eigenvalues --- 0.34303 0.34339 0.34345 0.34397 0.34416 Eigenvalues --- 0.34423 0.34431 0.34504 0.34558 0.34584 Eigenvalues --- 0.34603 0.34681 0.34771 0.34973 0.35272 Eigenvalues --- 0.35400 0.35468 0.35884 0.35932 0.36438 Eigenvalues --- 0.36808 0.37343 0.38055 0.38519 0.38780 Eigenvalues --- 0.39452 0.40899 0.41193 0.41457 0.41622 Eigenvalues --- 0.42009 0.42369 0.43156 0.43731 0.43908 Eigenvalues --- 0.43927 0.44006 0.44028 0.44082 0.44161 Eigenvalues --- 0.44202 0.44227 0.48663 0.50627 0.51385 Eigenvalues --- 0.51470 0.51481 0.51620 0.51758 0.51915 Eigenvalues --- 0.729221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 3.921569 Eigenvector: 1 R1 -0.16541 R2 0.00618 R3 -0.03010 R4 0.00713 R5 -0.09089 R6 -0.05684 R7 0.10491 R8 -0.03725 R9 0.01519 R10 -0.02439 R11 -0.01862 R12 0.05223 R13 -0.05384 R14 -0.03114 R15 -0.01765 R16 -0.01221 R17 0.03548 R18 0.04075 R19 0.01281 R20 0.00056 R21 -0.00094 R22 0.00468 R23 -0.00060 R24 0.09845 R25 0.02274 R26 -0.00154 R27 -0.02455 R28 -0.06669 R29 0.02661 R30 -0.02481 R31 -0.23893 R32 0.00046 R33 -0.03780 R34 0.00614 R35 0.01010 R36 -0.03918 R37 -0.04054 R38 -0.00225 R39 0.00764 R40 0.04009 R41 0.00509 R42 -0.01634 R43 -0.06171 R44 -0.06374 R45 0.10698 R46 -0.01832 R47 0.02135 R48 0.00546 R49 -0.00956 R50 0.01932 R51 0.01258 R52 0.00435 R53 0.00311 R54 0.00347 R55 -0.05553 R56 0.00683 R57 -0.05918 R58 -0.06799 R59 0.00267 R60 -0.03953 R61 -0.00469 R62 -0.00868 R63 0.07608 R64 -0.00324 R65 0.02089 R66 0.01629 R67 0.02943 R68 0.07495 R69 -0.01713 R70 0.01570 R71 0.00867 A1 0.12722 A2 -0.07397 A3 -0.01503 A4 -0.08277 A5 -0.00956 A6 0.05314 A7 0.09192 A8 -0.18584 A9 -0.05838 A10 0.02907 A11 -0.01902 A12 0.14185 A13 -0.06858 A14 0.01636 A15 -0.06941 A16 -0.00072 A17 0.04690 A18 0.00083 A19 0.00579 A20 0.06726 A21 0.00831 A22 -0.07008 A23 -0.10443 A24 0.02073 A25 0.08235 A26 0.11138 A27 0.01710 A28 -0.02047 A29 -0.00655 A30 0.00738 A31 -0.04285 A32 0.04399 A33 0.02221 A34 0.00220 A35 -0.01123 A36 -0.02143 A37 0.00625 A38 0.00043 A39 -0.04382 A40 0.00519 A41 0.00683 A42 0.36874 A43 -0.06909 A44 0.05739 A45 -0.00198 A46 0.02048 A47 0.03078 A48 -0.03688 A49 0.02008 A50 -0.05093 A51 0.08387 A52 -0.00029 A53 -0.01928 A54 0.03541 A55 -0.04875 A56 -0.07435 A57 -0.09822 A58 0.10641 A59 0.10664 A60 0.04349 A61 -0.07739 A62 -0.01696 A63 0.00842 A64 -0.01089 A65 -0.03508 A66 0.00210 A67 0.01571 A68 0.04069 A69 -0.00109 A70 -0.02459 A71 0.02135 A72 -0.03352 A73 0.02357 A74 0.01266 A75 -0.00433 A76 -0.01847 A77 0.00027 A78 -0.00481 A79 -0.10051 A80 0.03035 A81 0.02331 A82 0.02688 A83 0.03818 A84 -0.01945 A85 0.00930 A86 -0.01691 A87 0.01188 A88 0.00572 A89 -0.00864 A90 -0.00139 A91 -0.00792 A92 -0.00408 A93 0.00644 A94 -0.00424 A95 -0.00087 A96 0.01097 A97 -0.03213 A98 0.03820 A99 -0.01122 A100 -0.02152 A101 0.02721 A102 -0.02677 A103 0.00233 A104 0.03239 A105 -0.01660 A106 0.05857 A107 0.00865 A108 -0.04318 A109 -0.01166 A110 -0.04061 A111 0.02706 A112 0.06936 A113 0.00778 A114 0.01567 A115 -0.01622 A116 0.01195 A117 0.04536 A118 -0.02483 A119 -0.01075 A120 -0.00967 A121 -0.01071 A122 -0.04909 A123 0.02579 A124 0.04698 A125 -0.01292 A126 0.00047 A127 -0.10986 A128 0.04304 A129 -0.03248 A130 0.00358 A131 -0.00791 D1 0.04347 D2 0.07348 D3 0.03478 D4 -0.02445 D5 0.00557 D6 -0.03314 D7 -0.01606 D8 0.01396 D9 -0.02475 D10 0.00094 D11 0.06860 D12 0.05724 D13 -0.02717 D14 -0.00368 D15 -0.03650 D16 0.03340 D17 0.05689 D18 0.02407 D19 0.00389 D20 0.02738 D21 -0.00544 D22 -0.01010 D23 0.06799 D24 0.00938 D25 -0.16512 D26 -0.08703 D27 -0.14563 D28 0.01811 D29 0.09620 D30 0.03760 D31 0.06378 D32 0.04815 D33 -0.04082 D34 0.09234 D35 0.08486 D36 0.04776 D37 -0.00815 D38 -0.01931 D39 -0.02364 D40 0.03567 D41 0.02450 D42 0.02017 D43 0.00077 D44 -0.01039 D45 -0.01472 D46 -0.03256 D47 -0.02160 D48 -0.02616 D49 -0.01520 D50 0.00403 D51 0.01499 D52 -0.07156 D53 -0.08906 D54 -0.02928 D55 0.02540 D56 0.00668 D57 0.02144 D58 0.01765 D59 -0.00107 D60 0.01370 D61 0.00229 D62 -0.01643 D63 -0.00167 D64 -0.00357 D65 -0.01408 D66 0.01708 D67 0.00891 D68 0.01282 D69 0.02456 D70 -0.00399 D71 -0.00008 D72 0.01166 D73 0.01565 D74 0.01956 D75 0.03130 D76 -0.03067 D77 0.00680 D78 -0.00598 D79 -0.03246 D80 0.00500 D81 -0.00777 D82 -0.02434 D83 0.01312 D84 0.00035 D85 0.17392 D86 0.19954 D87 0.10198 D88 -0.01931 D89 -0.00144 D90 0.01227 D91 0.03014 D92 -0.01303 D93 0.00483 D94 0.00796 D95 -0.01990 D96 -0.00092 D97 0.00757 D98 0.01546 D99 -0.01182 D100 0.06482 D101 0.07270 D102 0.04542 D103 0.01581 D104 0.02369 D105 -0.00359 D106 0.01498 D107 0.03417 D108 0.03388 D109 -0.14470 D110 -0.04601 D111 -0.03236 D112 0.06965 D113 0.05671 D114 0.06441 D115 -0.01420 D116 -0.02714 D117 -0.01944 D118 0.05605 D119 0.04312 D120 0.05081 D121 -0.00519 D122 -0.00256 D123 -0.00733 D124 0.00261 D125 0.00523 D126 0.00047 D127 -0.00482 D128 -0.00219 D129 -0.00696 D130 -0.00503 D131 -0.01775 D132 -0.00310 D133 0.00657 D134 -0.00615 D135 0.00850 D136 0.00045 D137 -0.01227 D138 0.00238 D139 -0.03316 D140 -0.02171 D141 -0.01864 D142 -0.01486 D143 -0.00341 D144 -0.00034 D145 0.00388 D146 0.01533 D147 0.01841 D148 0.01186 D149 0.00133 D150 0.02264 D151 0.01212 D152 0.01153 D153 0.00101 D154 -0.01322 D155 -0.00682 D156 -0.02488 D157 0.05733 D158 0.02735 D159 0.01520 D160 0.07249 D161 0.04251 D162 0.03037 D163 0.05120 D164 0.02122 D165 0.00907 D166 0.06363 D167 -0.02540 D168 0.02849 D169 -0.00140 D170 0.00373 D171 -0.00407 D172 -0.00863 D173 0.00426 D174 -0.00623 D175 0.02677 D176 0.06162 D177 0.03142 D178 0.00623 D179 0.04109 D180 0.01088 D181 0.00045 D182 0.03530 D183 0.00510 D184 -0.01136 D185 0.00756 D186 -0.00465 D187 -0.01763 D188 0.00129 D189 -0.01092 D190 0.01370 D191 0.03262 D192 0.02041 D193 0.01349 D194 0.00367 D195 -0.02558 D196 0.05688 D197 0.04707 D198 0.01782 D199 0.05653 D200 0.04672 D201 0.01747 D202 -0.05534 D203 -0.12743 D204 -0.08683 D205 -0.04903 D206 -0.01934 D207 0.01134 D208 -0.02878 D209 -0.00186 D210 0.00999 D211 0.03691 D212 -0.01133 D213 0.01559 Cosine: 0.656 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.22788 0.07088 -0.29876 Cosine: 0.907 > 0.840 Length: 0.840 GDIIS step was calculated using 3 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.07067466 RMS(Int)= 0.00086356 Iteration 2 RMS(Cart)= 0.00174248 RMS(Int)= 0.00002731 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002730 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88901 0.00288 -0.00150 -0.00401 -0.00552 2.88349 R2 2.71765 0.00014 0.00075 0.00100 0.00175 2.71940 R3 2.90934 0.00057 -0.00106 -0.00190 -0.00294 2.90640 R4 2.07523 -0.00005 -0.00005 0.00031 0.00025 2.07549 R5 2.91730 0.00249 0.00096 0.00169 0.00262 2.91992 R6 2.68489 0.00040 0.00049 -0.00170 -0.00122 2.68367 R7 2.08077 -0.00190 -0.00009 0.00078 0.00069 2.08146 R8 2.62639 0.00010 -0.00031 -0.00238 -0.00269 2.62370 R9 2.89043 -0.00013 0.00038 0.00149 0.00190 2.89233 R10 2.77016 0.00057 0.00014 0.00033 0.00047 2.77063 R11 2.07873 0.00028 0.00003 -0.00032 -0.00030 2.07844 R12 2.71669 0.00000 0.00016 0.00084 0.00100 2.71769 R13 2.91007 0.00092 0.00050 -0.00011 0.00036 2.91043 R14 2.07025 0.00062 -0.00042 -0.00054 -0.00096 2.06929 R15 1.85417 0.00215 0.00159 0.00489 0.00648 1.86066 R16 2.72918 0.00038 -0.00026 -0.00057 -0.00086 2.72833 R17 2.93019 -0.00076 0.00051 0.00234 0.00283 2.93303 R18 2.07076 -0.00071 0.00031 0.00070 0.00100 2.07176 R19 2.91468 -0.00006 -0.00052 0.00033 -0.00018 2.91450 R20 2.08528 -0.00005 0.00001 -0.00003 -0.00002 2.08526 R21 2.07207 0.00000 0.00001 -0.00003 -0.00002 2.07205 R22 1.92800 -0.00014 0.00002 -0.00004 -0.00001 1.92798 R23 1.93125 -0.00003 0.00004 -0.00002 0.00002 1.93127 R24 2.64519 -0.00155 -0.00155 -0.00065 -0.00220 2.64300 R25 2.77833 -0.00031 0.00027 0.00064 0.00091 2.77924 R26 2.07238 0.00026 0.00003 0.00031 0.00034 2.07272 R27 2.68521 0.00051 0.00010 -0.00028 -0.00020 2.68502 R28 2.89876 0.00121 -0.00001 -0.00085 -0.00085 2.89790 R29 2.65652 -0.00055 -0.00029 -0.00024 -0.00053 2.65598 R30 2.09363 0.00060 0.00014 0.00064 0.00078 2.09441 R31 2.67716 0.00532 0.00066 0.00028 0.00096 2.67812 R32 2.91192 0.00000 0.00075 0.00077 0.00152 2.91344 R33 2.06678 0.00055 0.00020 0.00024 0.00045 2.06723 R34 1.92380 -0.00010 0.00001 0.00014 0.00014 1.92395 R35 1.92891 -0.00021 0.00002 0.00007 0.00009 1.92900 R36 2.94530 0.00090 0.00008 -0.00024 -0.00016 2.94515 R37 2.89283 0.00077 -0.00024 -0.00088 -0.00112 2.89171 R38 2.07139 0.00002 -0.00005 -0.00023 -0.00028 2.07111 R39 2.88656 -0.00002 -0.00013 0.00012 0.00002 2.88658 R40 2.77453 -0.00064 -0.00021 0.00026 0.00005 2.77459 R41 2.06929 -0.00007 0.00001 0.00010 0.00011 2.06939 R42 1.85016 0.00036 0.00001 0.00011 0.00011 1.85028 R43 2.70795 0.00135 -0.00049 -0.00058 -0.00110 2.70686 R44 2.88294 0.00148 0.00100 0.00089 0.00192 2.88486 R45 2.67198 -0.00172 0.00012 0.00060 0.00072 2.67269 R46 2.08161 0.00030 -0.00014 -0.00022 -0.00036 2.08125 R47 2.69690 -0.00044 -0.00008 0.00004 -0.00005 2.69685 R48 2.08972 -0.00001 0.00008 0.00044 0.00052 2.09024 R49 2.67599 0.00020 -0.00010 -0.00008 -0.00017 2.67582 R50 2.08330 -0.00035 -0.00001 0.00029 0.00028 2.08358 R51 2.08927 -0.00028 0.00003 -0.00006 -0.00003 2.08924 R52 1.92408 -0.00016 -0.00011 -0.00030 -0.00041 1.92367 R53 1.93071 -0.00010 -0.00007 -0.00018 -0.00025 1.93045 R54 2.90174 -0.00002 -0.00058 -0.00099 -0.00157 2.90017 R55 2.87742 0.00133 -0.00106 -0.00030 -0.00136 2.87606 R56 2.07126 -0.00012 -0.00017 0.00050 0.00033 2.07158 R57 2.89639 0.00154 0.00085 0.00094 0.00177 2.89816 R58 2.68636 0.00126 -0.00023 0.00009 -0.00014 2.68622 R59 2.07869 0.00004 0.00013 0.00035 0.00048 2.07917 R60 1.83178 0.00071 -0.00016 -0.00011 -0.00027 1.83151 R61 1.83241 0.00007 -0.00001 -0.00008 -0.00009 1.83232 R62 1.83014 0.00010 -0.00003 -0.00016 -0.00019 1.82995 R63 2.72129 -0.00177 0.00007 -0.00087 -0.00079 2.72050 R64 2.08043 -0.00000 -0.00020 -0.00036 -0.00057 2.07986 R65 2.78601 -0.00000 0.00174 0.00270 0.00443 2.79044 R66 2.08447 -0.00047 -0.00066 -0.00091 -0.00157 2.08290 R67 2.07121 -0.00063 -0.00001 0.00015 0.00014 2.07135 R68 1.84093 -0.00127 0.00030 0.00050 0.00080 1.84173 R69 1.82937 0.00027 -0.00006 -0.00017 -0.00024 1.82913 R70 1.92390 -0.00028 -0.00003 -0.00004 -0.00007 1.92383 R71 1.92610 -0.00021 -0.00009 -0.00022 -0.00031 1.92579 A1 1.92586 -0.00302 -0.00033 -0.00321 -0.00352 1.92234 A2 1.94443 0.00147 0.00070 0.00168 0.00230 1.94673 A3 1.91355 0.00056 0.00016 0.00163 0.00181 1.91536 A4 1.85817 0.00203 0.00086 0.00239 0.00329 1.86146 A5 1.91396 0.00016 -0.00018 -0.00053 -0.00072 1.91324 A6 1.90705 -0.00117 -0.00121 -0.00200 -0.00321 1.90385 A7 1.95627 -0.00164 0.00099 0.00452 0.00540 1.96167 A8 1.88810 0.00314 -0.00151 -0.00503 -0.00650 1.88161 A9 1.84504 0.00108 0.00016 -0.00200 -0.00183 1.84321 A10 1.90250 -0.00018 -0.00035 0.00141 0.00111 1.90361 A11 1.91729 0.00039 -0.00040 0.00075 0.00036 1.91765 A12 1.95473 -0.00279 0.00115 0.00027 0.00138 1.95611 A13 2.01565 0.00084 -0.00145 -0.00321 -0.00466 2.01099 A14 1.91476 -0.00044 -0.00176 -0.00320 -0.00501 1.90975 A15 1.98252 0.00148 -0.00043 0.00048 0.00007 1.98259 A16 1.86457 0.00012 0.00149 0.00220 0.00370 1.86826 A17 1.92960 -0.00084 0.00055 0.00163 0.00219 1.93179 A18 1.90484 -0.00013 0.00026 -0.00020 0.00007 1.90490 A19 1.86454 -0.00018 0.00002 -0.00082 -0.00082 1.86372 A20 1.91776 0.00018 -0.00105 -0.00118 -0.00217 1.91558 A21 2.01982 -0.00023 0.00208 0.00264 0.00456 2.02438 A22 1.85783 0.00089 -0.00048 -0.00260 -0.00306 1.85477 A23 1.94767 0.00079 -0.00222 -0.00129 -0.00344 1.94423 A24 1.79783 -0.00026 0.00073 0.00100 0.00171 1.79954 A25 1.90743 -0.00141 0.00092 0.00123 0.00218 1.90962 A26 1.93630 -0.00175 0.00385 0.00175 0.00560 1.94190 A27 1.85887 -0.00038 0.00014 -0.00150 -0.00131 1.85756 A28 1.90633 0.00039 0.00054 0.00265 0.00324 1.90957 A29 1.92039 0.00018 -0.00031 0.00012 -0.00021 1.92018 A30 1.92635 -0.00006 -0.00049 -0.00139 -0.00202 1.92433 A31 1.89420 0.00099 0.00002 0.00133 0.00140 1.89559 A32 1.95526 -0.00108 0.00009 -0.00125 -0.00114 1.95412 A33 1.99668 -0.00023 -0.00063 0.00005 -0.00065 1.99604 A34 1.89540 -0.00010 -0.00054 -0.00043 -0.00096 1.89444 A35 1.90571 0.00020 0.00060 0.00020 0.00082 1.90653 A36 1.88710 0.00037 0.00039 -0.00013 0.00027 1.88737 A37 1.91920 -0.00026 0.00005 -0.00003 0.00004 1.91925 A38 1.85418 0.00004 0.00018 0.00036 0.00054 1.85472 A39 1.86660 0.00081 -0.00011 -0.00098 -0.00109 1.86552 A40 1.89163 0.00001 -0.00004 0.00069 0.00065 1.89229 A41 1.82772 -0.00021 -0.00025 -0.00146 -0.00172 1.82601 A42 2.08794 -0.00688 -0.00177 -0.00159 -0.00336 2.08458 A43 1.93208 0.00128 0.00119 -0.00010 0.00099 1.93307 A44 1.90949 -0.00098 -0.00028 0.00053 0.00030 1.90979 A45 1.88374 0.00003 -0.00093 -0.00141 -0.00233 1.88141 A46 1.98234 -0.00053 0.00066 0.00050 0.00120 1.98354 A47 1.90212 -0.00057 -0.00073 -0.00053 -0.00124 1.90088 A48 1.84992 0.00077 -0.00006 0.00093 0.00085 1.85076 A49 2.08697 -0.00046 -0.00076 -0.00593 -0.00689 2.08009 A50 1.89836 0.00097 0.00044 0.00063 0.00099 1.89934 A51 1.96165 -0.00158 0.00027 0.00238 0.00268 1.96433 A52 1.86147 0.00001 -0.00023 -0.00030 -0.00052 1.86095 A53 1.95036 0.00037 -0.00054 -0.00213 -0.00264 1.94771 A54 1.88776 -0.00074 -0.00007 -0.00114 -0.00119 1.88657 A55 1.90079 0.00096 0.00014 0.00052 0.00064 1.90142 A56 1.91575 0.00280 0.00112 0.00338 0.00453 1.92028 A57 1.91324 0.00124 -0.00237 -0.00123 -0.00362 1.90962 A58 1.96849 -0.00260 0.00078 -0.00462 -0.00384 1.96465 A59 1.89245 -0.00280 -0.00013 0.00117 0.00099 1.89344 A60 1.84879 -0.00065 -0.00047 -0.00028 -0.00075 1.84803 A61 1.92287 0.00191 0.00114 0.00187 0.00305 1.92592 A62 1.91098 0.00043 0.00087 0.00090 0.00177 1.91275 A63 1.90920 -0.00022 0.00000 -0.00078 -0.00078 1.90842 A64 1.85082 0.00021 -0.00010 -0.00078 -0.00088 1.84994 A65 1.96590 0.00057 -0.00059 -0.00451 -0.00516 1.96074 A66 1.96612 0.00014 0.00002 0.00139 0.00144 1.96755 A67 1.81140 -0.00036 -0.00006 0.00109 0.00105 1.81245 A68 1.96361 -0.00086 0.00059 0.00030 0.00090 1.96451 A69 1.87927 0.00007 0.00022 0.00097 0.00121 1.88048 A70 1.86581 0.00049 -0.00021 0.00117 0.00094 1.86676 A71 1.89032 -0.00038 0.00030 0.00259 0.00288 1.89320 A72 1.90711 0.00069 -0.00001 -0.00054 -0.00053 1.90658 A73 1.89629 -0.00050 0.00026 0.00008 0.00034 1.89662 A74 2.01980 -0.00032 -0.00026 -0.00115 -0.00140 2.01841 A75 1.88515 0.00009 -0.00006 -0.00078 -0.00084 1.88430 A76 1.86199 0.00040 -0.00021 -0.00022 -0.00044 1.86155 A77 1.81522 -0.00002 -0.00044 -0.00093 -0.00137 1.81384 A78 1.96560 0.00105 -0.00111 0.00714 0.00593 1.97152 A79 1.86916 0.00236 0.00055 0.00131 0.00180 1.87095 A80 1.91902 -0.00103 -0.00032 0.00026 -0.00002 1.91899 A81 1.87528 -0.00026 0.00041 0.00186 0.00227 1.87755 A82 1.98075 -0.00029 0.00009 -0.00063 -0.00053 1.98022 A83 1.89697 -0.00122 -0.00022 -0.00139 -0.00159 1.89538 A84 1.91917 0.00047 -0.00045 -0.00122 -0.00168 1.91749 A85 1.91736 -0.00015 -0.00019 -0.00130 -0.00154 1.91583 A86 1.97363 0.00034 0.00006 0.00004 0.00013 1.97376 A87 1.91060 -0.00026 0.00020 0.00069 0.00090 1.91151 A88 1.86783 -0.00014 0.00003 -0.00051 -0.00047 1.86737 A89 1.88261 0.00015 -0.00011 0.00078 0.00069 1.88329 A90 1.90936 0.00005 -0.00001 0.00030 0.00029 1.90964 A91 1.88622 0.00020 -0.00020 0.00018 -0.00002 1.88620 A92 1.92027 0.00013 -0.00043 0.00033 -0.00010 1.92017 A93 1.89289 -0.00014 0.00068 0.00015 0.00083 1.89372 A94 1.94658 0.00005 -0.00001 -0.00050 -0.00051 1.94607 A95 1.94476 0.00002 0.00004 0.00031 0.00035 1.94511 A96 1.87267 -0.00026 -0.00008 -0.00045 -0.00052 1.87214 A97 1.90451 0.00054 0.00012 -0.00091 -0.00079 1.90372 A98 1.92302 -0.00068 0.00030 0.00092 0.00122 1.92424 A99 1.85039 0.00024 0.00001 -0.00018 -0.00017 1.85021 A100 1.87525 0.00012 -0.00337 -0.00194 -0.00539 1.86987 A101 1.84745 0.00012 -0.00019 0.00110 0.00098 1.84843 A102 1.91302 0.00026 -0.00096 -0.00148 -0.00245 1.91057 A103 2.02553 -0.00043 0.00538 -0.00001 0.00538 2.03092 A104 1.90287 -0.00032 0.00091 0.00356 0.00447 1.90734 A105 1.89718 0.00030 -0.00205 -0.00145 -0.00356 1.89362 A106 1.92937 -0.00132 0.00162 0.00289 0.00445 1.93381 A107 1.91062 -0.00025 0.00027 -0.00031 -0.00004 1.91058 A108 1.86615 0.00108 -0.00063 -0.00004 -0.00064 1.86551 A109 1.94082 0.00021 0.00022 0.00084 0.00108 1.94191 A110 1.89294 0.00090 -0.00141 -0.00353 -0.00494 1.88800 A111 1.92245 -0.00058 -0.00010 0.00009 -0.00002 1.92243 A112 1.87778 -0.00133 0.00071 0.00040 0.00110 1.87889 A113 1.89252 -0.00018 0.00004 -0.00009 -0.00005 1.89247 A114 1.89073 -0.00038 0.00040 0.00021 0.00061 1.89134 A115 1.91699 0.00052 -0.00290 -0.00123 -0.00421 1.91278 A116 1.98200 -0.00027 0.00194 0.00173 0.00368 1.98569 A117 1.91480 -0.00108 0.00013 -0.00202 -0.00187 1.91293 A118 1.84101 0.00057 -0.00024 0.00023 0.00005 1.84106 A119 1.89047 0.00010 0.00057 0.00069 0.00126 1.89173 A120 1.91547 0.00023 0.00043 0.00067 0.00108 1.91655 A121 1.90934 0.00083 -0.00288 0.00210 -0.00078 1.90856 A122 1.90524 0.00076 0.00140 -0.00253 -0.00115 1.90409 A123 1.89434 -0.00046 0.00121 0.00382 0.00502 1.89936 A124 1.97866 -0.00113 0.00003 -0.00202 -0.00199 1.97667 A125 1.89279 -0.00008 -0.00044 -0.00148 -0.00192 1.89087 A126 1.88166 0.00008 0.00081 0.00037 0.00117 1.88283 A127 1.82423 0.00238 -0.00054 0.00093 0.00039 1.82462 A128 1.89348 -0.00085 0.00014 0.00078 0.00091 1.89440 A129 1.92738 0.00070 0.00031 -0.00032 -0.00002 1.92736 A130 1.91947 0.00012 0.00089 0.00249 0.00338 1.92285 A131 1.85475 0.00019 0.00053 0.00174 0.00226 1.85701 D1 -2.99724 -0.00105 0.00096 0.00555 0.00653 -2.99071 D2 1.18789 -0.00188 0.00177 0.00434 0.00613 1.19402 D3 -0.90875 -0.00081 0.00112 0.00771 0.00882 -0.89993 D4 -0.93710 0.00046 0.00226 0.00752 0.00981 -0.92729 D5 -3.03515 -0.00038 0.00307 0.00631 0.00941 -3.02574 D6 1.15139 0.00069 0.00242 0.00968 0.01210 1.16349 D7 1.17609 0.00032 0.00129 0.00720 0.00850 1.18460 D8 -0.92196 -0.00052 0.00211 0.00599 0.00810 -0.91386 D9 -3.01860 0.00055 0.00145 0.00936 0.01079 -3.00781 D10 -1.68733 -0.00036 -0.00510 -0.01512 -0.02026 -1.70759 D11 2.48345 -0.00165 -0.00629 -0.01678 -0.02304 2.46041 D12 0.42226 -0.00149 -0.00523 -0.01548 -0.02071 0.40156 D13 1.01157 0.00056 0.00429 0.00239 0.00664 1.01822 D14 -3.10227 0.00019 0.00332 0.00240 0.00571 -3.09656 D15 -1.05102 0.00089 0.00407 0.00309 0.00715 -1.04387 D16 3.11204 -0.00101 0.00482 0.00094 0.00575 3.11779 D17 -1.00180 -0.00138 0.00386 0.00095 0.00481 -0.99699 D18 1.04945 -0.00068 0.00460 0.00165 0.00626 1.05570 D19 -1.10541 -0.00030 0.00445 0.00060 0.00504 -1.10037 D20 1.06393 -0.00067 0.00348 0.00061 0.00410 1.06804 D21 3.11518 0.00002 0.00423 0.00130 0.00555 3.12073 D22 3.06120 -0.00043 -0.01135 -0.01610 -0.02748 3.03371 D23 0.83608 -0.00150 -0.00908 -0.01545 -0.02457 0.81151 D24 -1.28689 -0.00020 -0.01123 -0.01678 -0.02801 -1.31490 D25 -1.13233 0.00234 -0.01284 -0.01861 -0.03146 -1.16380 D26 2.92573 0.00127 -0.01057 -0.01796 -0.02855 2.89719 D27 0.80276 0.00256 -0.01272 -0.01929 -0.03199 0.77077 D28 1.01551 -0.00101 -0.01190 -0.01688 -0.02877 0.98674 D29 -1.20960 -0.00207 -0.00963 -0.01622 -0.02586 -1.23546 D30 2.95061 -0.00078 -0.01177 -0.01756 -0.02930 2.92131 D31 -2.31269 -0.00119 0.04426 0.00844 0.05267 -2.26003 D32 1.83911 -0.00100 0.04419 0.00517 0.04940 1.88851 D33 -0.28619 0.00047 0.04419 0.00308 0.04727 -0.23893 D34 -1.22280 -0.00239 0.00121 -0.02264 -0.02150 -1.24430 D35 2.97997 -0.00231 0.00142 -0.02156 -0.02009 2.95988 D36 0.82691 -0.00134 0.00115 -0.02184 -0.02069 0.80622 D37 -0.99305 0.00011 -0.00433 -0.00765 -0.01196 -1.00501 D38 1.11648 0.00036 -0.00465 -0.00810 -0.01274 1.10374 D39 3.13119 0.00047 -0.00440 -0.00780 -0.01219 3.11900 D40 3.09034 -0.00087 -0.00289 -0.00711 -0.00999 3.08035 D41 -1.08332 -0.00061 -0.00321 -0.00756 -0.01077 -1.09409 D42 0.93139 -0.00051 -0.00297 -0.00725 -0.01022 0.92117 D43 1.04439 -0.00008 -0.00338 -0.00694 -0.01031 1.03407 D44 -3.12927 0.00018 -0.00370 -0.00739 -0.01110 -3.14037 D45 -1.11456 0.00028 -0.00346 -0.00708 -0.01054 -1.12510 D46 0.77814 0.00070 0.00004 0.00508 0.00514 0.78328 D47 -1.18376 0.00055 0.00040 0.00692 0.00734 -1.17642 D48 2.93943 0.00056 -0.00218 0.00248 0.00028 2.93971 D49 0.97753 0.00041 -0.00181 0.00431 0.00248 0.98001 D50 -1.27313 -0.00016 -0.00156 0.00264 0.00108 -1.27205 D51 3.04816 -0.00031 -0.00120 0.00447 0.00328 3.05144 D52 -1.00164 0.00064 -0.00646 -0.01467 -0.02108 -1.02272 D53 1.26306 0.00111 -0.00631 -0.01313 -0.01948 1.24358 D54 -2.97579 -0.00032 -0.00584 -0.01172 -0.01756 -2.99335 D55 -0.78002 -0.00014 0.00807 0.01165 0.01974 -0.76028 D56 -2.97755 0.00033 0.00658 0.01070 0.01729 -2.96026 D57 1.30030 -0.00008 0.00731 0.01009 0.01739 1.31768 D58 -2.99014 -0.00091 0.00974 0.01222 0.02198 -2.96816 D59 1.09552 -0.00044 0.00826 0.01126 0.01953 1.11504 D60 -0.90983 -0.00085 0.00898 0.01065 0.01963 -0.89020 D61 1.31619 -0.00021 0.00954 0.01101 0.02055 1.33675 D62 -0.88133 0.00026 0.00805 0.01005 0.01810 -0.86323 D63 -2.88667 -0.00015 0.00878 0.00944 0.01820 -2.86848 D64 -2.65488 -0.00008 -0.00458 -0.02934 -0.03390 -2.68878 D65 -0.58757 0.00013 -0.00411 -0.02779 -0.03188 -0.61945 D66 1.56130 -0.00059 -0.00431 -0.02936 -0.03367 1.52764 D67 1.55085 -0.00013 0.00321 0.01937 0.02258 1.57343 D68 -0.61827 -0.00022 0.00340 0.02000 0.02340 -0.59487 D69 -2.70009 -0.00050 0.00323 0.01819 0.02141 -2.67868 D70 -0.48722 0.00014 0.00300 0.02042 0.02343 -0.46379 D71 -2.65633 0.00005 0.00319 0.02105 0.02424 -2.63209 D72 1.54504 -0.00023 0.00302 0.01924 0.02225 1.56729 D73 -2.60011 -0.00035 0.00326 0.02054 0.02382 -2.57629 D74 1.51397 -0.00044 0.00345 0.02117 0.02463 1.53860 D75 -0.56785 -0.00072 0.00328 0.01936 0.02264 -0.54521 D76 0.86654 0.00056 -0.00136 0.00130 -0.00010 0.86644 D77 3.02266 -0.00014 -0.00032 0.00229 0.00195 3.02461 D78 -1.20265 0.00011 -0.00048 0.00341 0.00292 -1.19973 D79 -1.24757 0.00057 -0.00054 0.00191 0.00136 -1.24622 D80 0.90854 -0.00013 0.00050 0.00291 0.00341 0.91196 D81 2.96642 0.00012 0.00034 0.00403 0.00438 2.97080 D82 3.01823 0.00045 -0.00100 0.00157 0.00054 3.01877 D83 -1.10884 -0.00025 0.00004 0.00257 0.00260 -1.10624 D84 0.94904 0.00000 -0.00012 0.00369 0.00357 0.95261 D85 1.73895 -0.00313 -0.01698 -0.00732 -0.02427 1.71468 D86 -2.46738 -0.00410 -0.01789 -0.00459 -0.02252 -2.48991 D87 -0.31799 -0.00254 -0.01761 -0.00631 -0.02391 -0.34191 D88 -2.78144 0.00027 0.00814 -0.00780 0.00031 -2.78113 D89 1.48050 -0.00010 0.00777 -0.00693 0.00081 1.48130 D90 1.33335 -0.00027 0.00632 -0.00844 -0.00209 1.33126 D91 -0.68790 -0.00064 0.00595 -0.00757 -0.00159 -0.68949 D92 -0.75448 0.00023 0.00688 -0.00869 -0.00182 -0.75630 D93 -2.77574 -0.00014 0.00651 -0.00782 -0.00132 -2.77705 D94 0.95574 -0.00006 0.00329 0.02141 0.02466 0.98040 D95 -1.28818 0.00051 0.00296 0.02370 0.02664 -1.26154 D96 2.98328 0.00008 0.00323 0.02103 0.02424 3.00752 D97 1.20149 -0.00020 -0.00118 -0.00772 -0.00894 1.19255 D98 -2.86738 -0.00041 -0.00131 -0.00775 -0.00908 -2.87646 D99 -0.84212 0.00017 -0.00143 -0.00826 -0.00970 -0.85182 D100 -2.90592 -0.00127 -0.00090 -0.00570 -0.00662 -2.91254 D101 -0.69160 -0.00147 -0.00103 -0.00572 -0.00676 -0.69836 D102 1.33366 -0.00090 -0.00114 -0.00624 -0.00738 1.32627 D103 -0.81382 -0.00033 -0.00111 -0.00709 -0.00820 -0.82203 D104 1.40049 -0.00054 -0.00124 -0.00712 -0.00834 1.39215 D105 -2.85744 0.00004 -0.00135 -0.00763 -0.00897 -2.86640 D106 2.52142 -0.00022 0.00093 0.01802 0.01893 2.54035 D107 0.38137 -0.00060 0.00056 0.01704 0.01763 0.39899 D108 -1.70305 -0.00054 0.00089 0.01943 0.02032 -1.68273 D109 0.90206 0.00264 -0.00465 0.00850 0.00389 0.90595 D110 -1.18753 0.00117 -0.00235 0.00730 0.00502 -1.18251 D111 3.03205 0.00069 -0.00337 0.00468 0.00136 3.03341 D112 -1.03238 -0.00240 -0.00582 -0.01558 -0.02140 -1.05378 D113 1.12709 -0.00187 -0.00556 -0.01536 -0.02091 1.10618 D114 -3.06775 -0.00205 -0.00605 -0.01557 -0.02160 -3.08935 D115 1.05878 0.00004 -0.00594 -0.01150 -0.01744 1.04134 D116 -3.06494 0.00057 -0.00568 -0.01127 -0.01695 -3.08189 D117 -0.97659 0.00040 -0.00617 -0.01148 -0.01764 -0.99423 D118 3.07471 -0.00128 -0.00596 -0.01016 -0.01611 3.05861 D119 -1.04900 -0.00075 -0.00569 -0.00993 -0.01562 -1.06462 D120 1.03935 -0.00093 -0.00618 -0.01014 -0.01631 1.02304 D121 -0.16444 -0.00001 -0.00106 -0.00676 -0.00782 -0.17226 D122 1.92092 -0.00007 -0.00111 -0.00828 -0.00939 1.91153 D123 -2.22865 0.00005 -0.00093 -0.00736 -0.00828 -2.23693 D124 2.08078 -0.00006 -0.00103 -0.00848 -0.00950 2.07127 D125 -2.11704 -0.00012 -0.00108 -0.00999 -0.01108 -2.12812 D126 0.01657 -0.00000 -0.00090 -0.00907 -0.00996 0.00661 D127 -2.15097 0.00008 -0.00080 -0.00626 -0.00706 -2.15803 D128 -0.06560 0.00003 -0.00086 -0.00778 -0.00863 -0.07424 D129 2.06801 0.00015 -0.00068 -0.00685 -0.00752 2.06049 D130 -1.07980 0.00010 -0.00151 0.00500 0.00346 -1.07634 D131 1.04936 0.00037 -0.00192 0.00470 0.00276 1.05213 D132 3.09276 0.00004 -0.00185 0.00444 0.00256 3.09532 D133 2.95828 -0.00008 -0.00123 0.00979 0.00859 2.96687 D134 -1.19574 0.00019 -0.00163 0.00950 0.00789 -1.18785 D135 0.84765 -0.00013 -0.00156 0.00923 0.00769 0.85534 D136 0.89889 0.00002 -0.00170 0.00771 0.00601 0.90489 D137 3.02805 0.00029 -0.00210 0.00741 0.00531 3.03336 D138 -1.21174 -0.00004 -0.00203 0.00714 0.00511 -1.20663 D139 -0.83866 0.00068 0.00031 0.00018 0.00052 -0.83815 D140 -2.98756 0.00044 0.00033 0.00123 0.00157 -2.98599 D141 1.24277 0.00037 0.00038 0.00074 0.00113 1.24390 D142 -2.98617 0.00030 0.00027 -0.00035 -0.00007 -2.98624 D143 1.14812 0.00006 0.00029 0.00070 0.00099 1.14910 D144 -0.90473 -0.00000 0.00034 0.00021 0.00054 -0.90419 D145 1.21210 -0.00007 0.00076 0.00125 0.00201 1.21411 D146 -0.93680 -0.00031 0.00077 0.00229 0.00307 -0.93373 D147 -2.98965 -0.00038 0.00082 0.00180 0.00262 -2.98703 D148 2.95146 -0.00027 -0.00128 -0.00329 -0.00457 2.94689 D149 -1.30688 -0.00006 -0.00104 -0.00351 -0.00455 -1.31143 D150 -1.19308 -0.00047 -0.00108 -0.00111 -0.00219 -1.19527 D151 0.83176 -0.00025 -0.00083 -0.00133 -0.00217 0.82959 D152 0.90445 -0.00026 -0.00147 -0.00298 -0.00445 0.90000 D153 2.92929 -0.00005 -0.00123 -0.00320 -0.00443 2.92486 D154 1.13446 0.00003 0.00981 -0.00104 0.00878 1.14323 D155 -2.97408 -0.00035 0.01421 -0.00151 0.01271 -2.96136 D156 -0.93096 0.00020 0.01121 -0.00336 0.00786 -0.92310 D157 -0.97288 -0.00154 0.00412 0.00321 0.00738 -0.96550 D158 -3.11664 -0.00076 0.00261 0.00044 0.00308 -3.11356 D159 1.08430 -0.00055 0.00295 0.00052 0.00349 1.08779 D160 -3.09392 -0.00171 0.00409 0.00237 0.00648 -3.08744 D161 1.04550 -0.00093 0.00257 -0.00040 0.00218 1.04768 D162 -1.03675 -0.00072 0.00291 -0.00032 0.00259 -1.03415 D163 1.04812 -0.00122 0.00477 0.00537 0.01016 1.05828 D164 -1.09564 -0.00044 0.00326 0.00261 0.00587 -1.08978 D165 3.10529 -0.00023 0.00360 0.00269 0.00628 3.11157 D166 -2.54976 -0.00139 0.00538 0.00286 0.00825 -2.54150 D167 -0.45683 0.00070 0.00591 0.00429 0.01018 -0.44665 D168 1.67202 -0.00074 0.00535 0.00116 0.00651 1.67853 D169 1.11212 0.00003 0.00004 0.00262 0.00268 1.11481 D170 -3.05743 -0.00004 -0.00013 0.00068 0.00053 -3.05690 D171 -1.02219 0.00008 -0.00026 0.00148 0.00123 -1.02096 D172 2.95246 0.00014 -0.00453 -0.00662 -0.01115 2.94130 D173 0.83957 -0.00018 -0.00386 -0.00684 -0.01071 0.82886 D174 -1.25271 0.00010 -0.00379 -0.00614 -0.00994 -1.26264 D175 -0.98747 -0.00005 -0.00860 -0.00058 -0.00915 -0.99662 D176 -3.04402 -0.00096 -0.00757 -0.00114 -0.00868 -3.05270 D177 1.08866 -0.00026 -0.00960 -0.00172 -0.01130 1.07736 D178 -3.05019 -0.00002 -0.00929 -0.00056 -0.00981 -3.06000 D179 1.17645 -0.00093 -0.00826 -0.00112 -0.00934 1.16710 D180 -0.97406 -0.00023 -0.01029 -0.00170 -0.01197 -0.98602 D181 1.08449 0.00016 -0.01117 -0.00150 -0.01267 1.07182 D182 -0.97206 -0.00076 -0.01013 -0.00205 -0.01220 -0.98426 D183 -3.12257 -0.00006 -0.01216 -0.00264 -0.01483 -3.13739 D184 1.29866 0.00016 -0.00148 -0.00119 -0.00265 1.29601 D185 -2.81022 -0.00020 -0.00243 -0.00401 -0.00642 -2.81664 D186 -0.76361 0.00005 -0.00002 -0.00281 -0.00281 -0.76642 D187 -2.90657 0.00013 -0.00267 -0.00287 -0.00554 -2.91211 D188 -0.73227 -0.00022 -0.00361 -0.00568 -0.00930 -0.74157 D189 1.31434 0.00003 -0.00121 -0.00449 -0.00570 1.30864 D190 -0.75509 -0.00036 0.00078 0.00068 0.00144 -0.75364 D191 1.41921 -0.00072 -0.00017 -0.00213 -0.00232 1.41690 D192 -2.81736 -0.00046 0.00224 -0.00094 0.00129 -2.81607 D193 0.96110 -0.00020 0.00280 0.00262 0.00541 0.96651 D194 3.10333 0.00012 0.00336 0.00415 0.00750 3.11083 D195 -1.12992 0.00074 0.00401 0.00538 0.00939 -1.12053 D196 3.08716 -0.00128 0.00440 0.00480 0.00918 3.09635 D197 -1.05379 -0.00096 0.00495 0.00632 0.01128 -1.04251 D198 0.99614 -0.00034 0.00560 0.00756 0.01317 1.00932 D199 -1.07959 -0.00128 0.00348 0.00312 0.00660 -1.07299 D200 1.06264 -0.00096 0.00403 0.00465 0.00870 1.07134 D201 3.11258 -0.00034 0.00468 0.00588 0.01059 3.12316 D202 2.81530 0.00122 -0.00553 0.01585 0.01030 2.82561 D203 0.67837 0.00291 -0.00789 0.01185 0.00398 0.68235 D204 -1.42070 0.00203 -0.00619 0.01568 0.00949 -1.41121 D205 -1.53177 0.00108 -0.00700 -0.01091 -0.01795 -1.54972 D206 2.65135 0.00021 -0.00439 -0.01055 -0.01491 2.63645 D207 0.61837 -0.00033 -0.00514 -0.01180 -0.01694 0.60143 D208 -2.72318 0.00065 0.01611 0.01699 0.03311 -2.69008 D209 1.51849 -0.00006 0.01475 0.01356 0.02831 1.54680 D210 1.42915 -0.00015 0.01641 0.02010 0.03651 1.46566 D211 -0.61236 -0.00086 0.01505 0.01666 0.03171 -0.58065 D212 -0.65995 0.00052 0.01567 0.02192 0.03760 -0.62235 D213 -2.70146 -0.00019 0.01431 0.01848 0.03280 -2.66866 Item Value Threshold Converged? Maximum Force 0.006879 0.002500 NO RMS Force 0.001007 0.001667 YES Maximum Displacement 0.307367 0.010000 NO RMS Displacement 0.071106 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945853 1.179692 -0.034280 2 6 0 -0.409979 0.481775 0.019937 3 8 0 1.898860 0.357508 -0.731877 4 6 0 0.865889 2.509926 -0.802085 5 6 0 -1.524410 1.402107 0.566323 6 8 0 -0.283008 -0.648386 0.870471 7 6 0 2.731940 -0.400873 0.079606 8 6 0 -0.160894 3.424557 -0.129954 9 7 0 2.157960 3.190314 -0.933353 10 8 0 -2.797105 0.741157 0.458424 11 6 0 -1.577147 2.822863 -0.025857 12 8 0 3.645439 0.525219 0.705976 13 6 0 3.513411 -1.419715 -0.792316 14 6 0 -3.250916 0.324287 -0.797122 15 7 0 -2.511274 3.645053 0.757978 16 6 0 4.919672 0.061359 1.130218 17 6 0 4.826971 -0.774233 -1.250077 18 8 0 2.758973 -1.886481 -1.882428 19 8 0 -2.976979 -1.054239 -0.978991 20 6 0 -4.775412 0.535785 -0.887152 21 6 0 5.728267 -0.593386 -0.030134 22 6 0 4.840802 -0.833785 2.368806 23 7 0 5.396430 -1.563368 -2.349503 24 6 0 -3.453105 -1.865783 0.101049 25 6 0 -5.413867 -0.307344 0.213767 26 8 0 -5.078117 1.913783 -0.788088 27 8 0 6.843412 0.192866 -0.448351 28 8 0 4.298313 -0.068860 3.429749 29 6 0 -4.985099 -1.774923 0.093650 30 6 0 -2.856998 -3.248293 -0.121752 31 8 0 -6.827929 -0.176611 0.150775 32 8 0 -5.611816 -2.450226 1.199867 33 7 0 -1.421825 -3.224019 0.224869 34 1 0 1.303758 1.374724 0.985587 35 1 0 -0.637251 0.194665 -1.018873 36 1 0 0.526217 2.273984 -1.821226 37 1 0 -1.367893 1.464358 1.648309 38 1 0 -0.629728 -1.461881 0.437482 39 1 0 2.144685 -0.896078 0.861808 40 1 0 0.189934 3.655847 0.890379 41 1 0 -0.198685 4.380433 -0.665812 42 1 0 2.840579 2.480944 -1.201171 43 1 0 2.456420 3.498370 -0.005732 44 1 0 -2.007672 2.750878 -1.032097 45 1 0 3.761795 -2.275843 -0.133746 46 1 0 -2.746072 0.840809 -1.618719 47 1 0 -2.813173 4.442756 0.202035 48 1 0 -2.023440 4.033829 1.565983 49 1 0 5.445275 0.975388 1.429348 50 1 0 4.606628 0.218158 -1.657264 51 1 0 3.422147 -2.010859 -2.591946 52 1 0 -5.107772 0.148858 -1.863264 53 1 0 6.080742 -1.593802 0.283552 54 1 0 4.223517 -1.721771 2.154033 55 1 0 5.858970 -1.192021 2.608191 56 1 0 6.160265 -1.040692 -2.773313 57 1 0 5.810496 -2.424819 -1.988920 58 1 0 -3.071649 -1.471404 1.050095 59 1 0 -5.039597 0.082176 1.172280 60 1 0 -5.920501 1.996441 -0.315972 61 1 0 7.468225 0.256066 0.290421 62 1 0 4.076783 -0.669220 4.156542 63 1 0 -5.374067 -2.173691 -0.855582 64 1 0 -3.432607 -3.987113 0.459384 65 1 0 -2.951235 -3.507328 -1.182639 66 1 0 -7.166830 -0.937332 0.657038 67 1 0 -5.771756 -3.370956 0.947736 68 1 0 -0.920106 -3.946256 -0.288037 69 1 0 -1.295662 -3.433411 1.214196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2262446 0.0627658 0.0562134 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4036.7124511171 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90842543 A.U. after 11 cycles Convg = 0.7939D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007085864 RMS 0.001181491 Step number 40 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.89D-01 RLast= 2.32D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -4.12017 0.00175 0.00251 0.00273 0.00325 Eigenvalues --- 0.00433 0.00477 0.00508 0.00588 0.00656 Eigenvalues --- 0.00684 0.00716 0.00766 0.00810 0.00907 Eigenvalues --- 0.01031 0.01072 0.01122 0.01275 0.01301 Eigenvalues --- 0.01367 0.01407 0.01517 0.01800 0.01885 Eigenvalues --- 0.02042 0.02483 0.02880 0.02969 0.03066 Eigenvalues --- 0.03388 0.03622 0.03708 0.03956 0.04111 Eigenvalues --- 0.04161 0.04292 0.04313 0.04381 0.04424 Eigenvalues --- 0.04458 0.04521 0.04609 0.04673 0.04703 Eigenvalues --- 0.04743 0.04791 0.04875 0.04897 0.04939 Eigenvalues --- 0.05067 0.05115 0.05211 0.05227 0.05250 Eigenvalues --- 0.05285 0.05354 0.05489 0.05625 0.05666 Eigenvalues --- 0.05693 0.05838 0.05874 0.05913 0.05979 Eigenvalues --- 0.06373 0.06432 0.06615 0.06730 0.06810 Eigenvalues --- 0.06946 0.07092 0.07253 0.07278 0.07498 Eigenvalues --- 0.07735 0.08399 0.08528 0.08618 0.08869 Eigenvalues --- 0.09141 0.09287 0.09678 0.10250 0.10452 Eigenvalues --- 0.10684 0.11087 0.11653 0.12221 0.12302 Eigenvalues --- 0.12908 0.13032 0.13671 0.14892 0.15260 Eigenvalues --- 0.15591 0.15823 0.15944 0.15984 0.15994 Eigenvalues --- 0.15998 0.16003 0.16017 0.16033 0.16067 Eigenvalues --- 0.16115 0.16171 0.16175 0.16206 0.16384 Eigenvalues --- 0.16543 0.16864 0.17419 0.17707 0.18175 Eigenvalues --- 0.18654 0.19071 0.19310 0.19572 0.19867 Eigenvalues --- 0.20304 0.20481 0.21140 0.21726 0.22157 Eigenvalues --- 0.22985 0.24474 0.25426 0.25750 0.25957 Eigenvalues --- 0.26295 0.26430 0.26839 0.26984 0.27050 Eigenvalues --- 0.27174 0.27329 0.27620 0.27705 0.28176 Eigenvalues --- 0.28797 0.30205 0.31846 0.32749 0.33221 Eigenvalues --- 0.34010 0.34149 0.34175 0.34243 0.34294 Eigenvalues --- 0.34313 0.34336 0.34358 0.34397 0.34411 Eigenvalues --- 0.34422 0.34430 0.34514 0.34544 0.34599 Eigenvalues --- 0.34681 0.34691 0.34801 0.35018 0.35173 Eigenvalues --- 0.35400 0.35482 0.35884 0.36034 0.36507 Eigenvalues --- 0.36787 0.37228 0.37996 0.38297 0.38772 Eigenvalues --- 0.40584 0.40948 0.41195 0.41424 0.41875 Eigenvalues --- 0.42024 0.42392 0.43324 0.43888 0.43923 Eigenvalues --- 0.43972 0.44013 0.44064 0.44088 0.44184 Eigenvalues --- 0.44202 0.44658 0.49235 0.50556 0.51376 Eigenvalues --- 0.51478 0.51493 0.51608 0.51757 0.51966 Eigenvalues --- 0.752571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 4.120175 Eigenvector: 1 R1 -0.17137 R2 0.00727 R3 -0.03249 R4 0.00787 R5 -0.08708 R6 -0.05498 R7 0.10642 R8 -0.03967 R9 0.01922 R10 -0.02374 R11 -0.01926 R12 0.04828 R13 -0.05533 R14 -0.03095 R15 -0.00964 R16 -0.01286 R17 0.03490 R18 0.04144 R19 0.01295 R20 0.00030 R21 -0.00111 R22 0.00468 R23 -0.00070 R24 0.09372 R25 0.02605 R26 0.00049 R27 -0.02401 R28 -0.06605 R29 0.02460 R30 -0.02387 R31 -0.24043 R32 -0.00059 R33 -0.03776 R34 0.00631 R35 0.01011 R36 -0.03832 R37 -0.04147 R38 -0.00242 R39 0.00775 R40 0.03960 R41 0.00578 R42 -0.01618 R43 -0.06424 R44 -0.06062 R45 0.10884 R46 -0.01900 R47 0.02097 R48 0.00594 R49 -0.00974 R50 0.01954 R51 0.01265 R52 0.00344 R53 0.00255 R54 0.00772 R55 -0.05934 R56 0.00707 R57 -0.05472 R58 -0.06624 R59 0.00276 R60 -0.03941 R61 -0.00465 R62 -0.00892 R63 0.07413 R64 -0.00400 R65 0.02537 R66 0.01516 R67 0.02979 R68 0.07661 R69 -0.01742 R70 0.01569 R71 0.00786 A1 0.12761 A2 -0.07460 A3 -0.01396 A4 -0.08324 A5 -0.00964 A6 0.05266 A7 0.09277 A8 -0.19063 A9 -0.05838 A10 0.03371 A11 -0.01963 A12 0.14143 A13 -0.07208 A14 0.01704 A15 -0.07125 A16 0.00014 A17 0.04835 A18 -0.00029 A19 0.00578 A20 0.06339 A21 0.01066 A22 -0.07147 A23 -0.10389 A24 0.02319 A25 0.08244 A26 0.11469 A27 0.01764 A28 -0.02103 A29 -0.00661 A30 0.00759 A31 -0.04274 A32 0.04371 A33 0.02331 A34 0.00223 A35 -0.01151 A36 -0.02214 A37 0.00570 A38 0.00080 A39 -0.04436 A40 0.00624 A41 0.00651 A42 0.36013 A43 -0.07280 A44 0.06029 A45 -0.00194 A46 0.02093 A47 0.03124 A48 -0.03702 A49 0.02011 A50 -0.05119 A51 0.08501 A52 -0.00052 A53 -0.02003 A54 0.03576 A55 -0.04912 A56 -0.07984 A57 -0.09679 A58 0.10481 A59 0.10866 A60 0.04395 A61 -0.07472 A62 -0.01492 A63 0.00807 A64 -0.01151 A65 -0.03605 A66 0.00223 A67 0.01600 A68 0.04183 A69 -0.00088 A70 -0.02544 A71 0.02150 A72 -0.03269 A73 0.02340 A74 0.01165 A75 -0.00394 A76 -0.01871 A77 -0.00063 A78 -0.00047 A79 -0.10199 A80 0.03035 A81 0.02417 A82 0.02890 A83 0.03723 A84 -0.01979 A85 0.00949 A86 -0.01700 A87 0.01189 A88 0.00581 A89 -0.00888 A90 -0.00136 A91 -0.00763 A92 -0.00495 A93 0.00782 A94 -0.00439 A95 -0.00143 A96 0.01091 A97 -0.03305 A98 0.03914 A99 -0.01120 A100 -0.02405 A101 0.02559 A102 -0.02684 A103 0.01084 A104 0.03306 A105 -0.02190 A106 0.05976 A107 0.00773 A108 -0.04275 A109 -0.01047 A110 -0.04271 A111 0.02706 A112 0.07030 A113 0.00796 A114 0.01580 A115 -0.01653 A116 0.01233 A117 0.04510 A118 -0.02477 A119 -0.01044 A120 -0.00984 A121 -0.01724 A122 -0.04871 A123 0.02950 A124 0.05029 A125 -0.01280 A126 -0.00018 A127 -0.10826 A128 0.04333 A129 -0.03290 A130 0.00557 A131 -0.00775 D1 0.04425 D2 0.07220 D3 0.03506 D4 -0.02397 D5 0.00399 D6 -0.03316 D7 -0.01602 D8 0.01194 D9 -0.02521 D10 -0.00078 D11 0.06721 D12 0.05668 D13 -0.02758 D14 -0.00274 D15 -0.03645 D16 0.03248 D17 0.05732 D18 0.02360 D19 0.00267 D20 0.02751 D21 -0.00621 D22 -0.01043 D23 0.06837 D24 0.00938 D25 -0.16804 D26 -0.08925 D27 -0.14824 D28 0.01764 D29 0.09644 D30 0.03745 D31 0.06416 D32 0.04789 D33 -0.04392 D34 0.09046 D35 0.08266 D36 0.04630 D37 -0.00897 D38 -0.02031 D39 -0.02433 D40 0.03585 D41 0.02451 D42 0.02048 D43 0.00071 D44 -0.01064 D45 -0.01466 D46 -0.03264 D47 -0.02154 D48 -0.02561 D49 -0.01452 D50 0.00409 D51 0.01518 D52 -0.07508 D53 -0.09207 D54 -0.03079 D55 0.02496 D56 0.00616 D57 0.01968 D58 0.02037 D59 0.00157 D60 0.01509 D61 0.00208 D62 -0.01672 D63 -0.00320 D64 -0.00452 D65 -0.01530 D66 0.01579 D67 0.00912 D68 0.01340 D69 0.02497 D70 -0.00428 D71 -0.00000 D72 0.01157 D73 0.01536 D74 0.01964 D75 0.03121 D76 -0.03155 D77 0.00717 D78 -0.00516 D79 -0.03359 D80 0.00512 D81 -0.00720 D82 -0.02521 D83 0.01351 D84 0.00118 D85 0.16457 D86 0.18992 D87 0.09616 D88 -0.02059 D89 -0.00295 D90 0.01314 D91 0.03078 D92 -0.01291 D93 0.00473 D94 0.00876 D95 -0.01991 D96 -0.00018 D97 0.00782 D98 0.01503 D99 -0.01218 D100 0.06583 D101 0.07305 D102 0.04584 D103 0.01619 D104 0.02340 D105 -0.00381 D106 0.01551 D107 0.03488 D108 0.03464 D109 -0.14483 D110 -0.04591 D111 -0.03690 D112 0.07000 D113 0.05854 D114 0.06642 D115 -0.01874 D116 -0.03020 D117 -0.02232 D118 0.05507 D119 0.04362 D120 0.05149 D121 -0.00547 D122 -0.00263 D123 -0.00743 D124 0.00248 D125 0.00532 D126 0.00052 D127 -0.00509 D128 -0.00226 D129 -0.00706 D130 -0.00452 D131 -0.01776 D132 -0.00287 D133 0.00739 D134 -0.00586 D135 0.00903 D136 0.00083 D137 -0.01241 D138 0.00248 D139 -0.03281 D140 -0.02140 D141 -0.01830 D142 -0.01501 D143 -0.00360 D144 -0.00050 D145 0.00438 D146 0.01578 D147 0.01889 D148 0.01182 D149 0.00128 D150 0.02273 D151 0.01219 D152 0.01137 D153 0.00082 D154 -0.01284 D155 0.00120 D156 -0.02400 D157 0.05931 D158 0.02724 D159 0.01534 D160 0.07425 D161 0.04218 D162 0.03028 D163 0.05299 D164 0.02093 D165 0.00902 D166 0.06417 D167 -0.02540 D168 0.02822 D169 -0.00144 D170 0.00395 D171 -0.00405 D172 -0.00978 D173 0.00407 D174 -0.00585 D175 0.02799 D176 0.06280 D177 0.03247 D178 0.00621 D179 0.04102 D180 0.01068 D181 0.00034 D182 0.03515 D183 0.00481 D184 -0.01411 D185 0.00505 D186 -0.00591 D187 -0.01958 D188 -0.00042 D189 -0.01138 D190 0.01456 D191 0.03372 D192 0.02276 D193 0.01306 D194 0.00368 D195 -0.02568 D196 0.05733 D197 0.04794 D198 0.01858 D199 0.05649 D200 0.04710 D201 0.01774 D202 -0.05386 D203 -0.12781 D204 -0.08537 D205 -0.04944 D206 -0.01953 D207 0.01093 D208 -0.02930 D209 -0.00328 D210 0.01148 D211 0.03750 D212 -0.01103 D213 0.01499 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.69435 0.53700 -0.66181 0.19827 0.16948 DIIS coeff's: -0.05389 0.09266 -0.05497 -0.08233 0.16124 Cosine: 0.772 > 0.000 Length: 4.010 GDIIS step was calculated using 10 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.10938474 RMS(Int)= 0.00191955 Iteration 2 RMS(Cart)= 0.00439383 RMS(Int)= 0.00006659 Iteration 3 RMS(Cart)= 0.00000804 RMS(Int)= 0.00006637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006637 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88349 0.00459 0.00235 0.00026 0.00257 2.88606 R2 2.71940 0.00016 -0.00178 -0.00009 -0.00187 2.71753 R3 2.90640 0.00101 0.00139 0.00069 0.00200 2.90840 R4 2.07549 -0.00015 0.00026 0.00012 0.00039 2.07587 R5 2.91992 0.00200 -0.00187 0.00069 -0.00111 2.91881 R6 2.68367 -0.00076 0.00007 -0.00141 -0.00134 2.68233 R7 2.08146 -0.00226 0.00012 0.00006 0.00018 2.08164 R8 2.62370 0.00050 0.00032 -0.00132 -0.00100 2.62270 R9 2.89233 -0.00102 0.00017 0.00009 0.00018 2.89251 R10 2.77063 0.00048 0.00000 -0.00072 -0.00071 2.76991 R11 2.07844 0.00037 -0.00019 0.00002 -0.00017 2.07826 R12 2.71769 0.00087 -0.00075 0.00097 0.00022 2.71791 R13 2.91043 0.00159 -0.00070 0.00018 -0.00043 2.91000 R14 2.06929 0.00079 0.00168 -0.00024 0.00145 2.07073 R15 1.86066 0.00055 -0.00301 -0.00074 -0.00374 1.85691 R16 2.72833 0.00071 -0.00018 0.00043 0.00021 2.72854 R17 2.93303 -0.00077 -0.00043 0.00129 0.00085 2.93387 R18 2.07176 -0.00095 -0.00074 0.00006 -0.00068 2.07108 R19 2.91450 -0.00003 0.00099 0.00036 0.00139 2.91588 R20 2.08526 -0.00003 -0.00005 -0.00015 -0.00020 2.08507 R21 2.07205 0.00002 -0.00011 0.00001 -0.00009 2.07196 R22 1.92798 -0.00007 -0.00000 0.00015 0.00015 1.92814 R23 1.93127 -0.00006 -0.00010 -0.00004 -0.00014 1.93114 R24 2.64300 -0.00148 0.00430 -0.00002 0.00428 2.64728 R25 2.77924 -0.00081 -0.00008 -0.00081 -0.00090 2.77834 R26 2.07272 -0.00001 -0.00008 0.00042 0.00035 2.07307 R27 2.68502 0.00055 -0.00008 -0.00045 -0.00054 2.68448 R28 2.89790 0.00152 0.00143 0.00019 0.00164 2.89954 R29 2.65598 -0.00025 -0.00039 0.00042 0.00003 2.65602 R30 2.09441 0.00053 0.00020 0.00002 0.00022 2.09464 R31 2.67812 0.00549 -0.00058 -0.00023 -0.00080 2.67732 R32 2.91344 -0.00008 -0.00230 -0.00072 -0.00306 2.91038 R33 2.06723 0.00035 -0.00062 -0.00059 -0.00121 2.06602 R34 1.92395 -0.00014 0.00020 0.00011 0.00031 1.92425 R35 1.92900 -0.00024 0.00004 0.00007 0.00010 1.92911 R36 2.94515 0.00089 0.00049 -0.00023 0.00027 2.94542 R37 2.89171 0.00108 0.00042 0.00018 0.00060 2.89232 R38 2.07111 0.00003 -0.00004 -0.00005 -0.00009 2.07102 R39 2.88658 0.00015 0.00071 0.00068 0.00141 2.88800 R40 2.77459 -0.00048 -0.00038 0.00064 0.00026 2.77485 R41 2.06939 -0.00015 0.00008 -0.00005 0.00003 2.06942 R42 1.85028 0.00045 -0.00000 0.00022 0.00022 1.85049 R43 2.70686 0.00269 0.00253 -0.00051 0.00208 2.70894 R44 2.88486 0.00066 -0.00181 -0.00055 -0.00242 2.88244 R45 2.67269 -0.00210 -0.00001 -0.00009 -0.00010 2.67259 R46 2.08125 0.00043 0.00030 0.00002 0.00032 2.08157 R47 2.69685 -0.00043 -0.00012 0.00014 0.00001 2.69686 R48 2.09024 -0.00016 -0.00006 -0.00010 -0.00016 2.09007 R49 2.67582 0.00028 0.00016 0.00007 0.00023 2.67605 R50 2.08358 -0.00049 -0.00004 -0.00020 -0.00024 2.08334 R51 2.08924 -0.00032 -0.00014 -0.00007 -0.00021 2.08903 R52 1.92367 0.00003 -0.00005 0.00018 0.00013 1.92380 R53 1.93045 0.00001 -0.00002 0.00005 0.00003 1.93048 R54 2.90017 -0.00015 0.00309 -0.00012 0.00302 2.90319 R55 2.87606 0.00227 0.00193 -0.00002 0.00191 2.87797 R56 2.07158 -0.00008 0.00045 0.00010 0.00055 2.07213 R57 2.89816 0.00088 -0.00130 -0.00010 -0.00140 2.89676 R58 2.68622 0.00087 0.00131 -0.00109 0.00022 2.68645 R59 2.07917 0.00013 -0.00038 0.00026 -0.00011 2.07906 R60 1.83151 0.00079 0.00080 -0.00016 0.00065 1.83216 R61 1.83232 0.00010 0.00003 -0.00000 0.00003 1.83235 R62 1.82995 0.00017 0.00010 -0.00001 0.00009 1.83004 R63 2.72050 -0.00153 -0.00183 0.00017 -0.00166 2.71884 R64 2.07986 0.00011 0.00026 -0.00008 0.00018 2.08004 R65 2.79044 -0.00044 -0.00390 -0.00013 -0.00403 2.78641 R66 2.08290 -0.00029 0.00152 0.00014 0.00166 2.08457 R67 2.07135 -0.00077 0.00003 -0.00039 -0.00036 2.07099 R68 1.84173 -0.00162 -0.00100 0.00014 -0.00086 1.84087 R69 1.82913 0.00030 0.00012 -0.00002 0.00010 1.82923 R70 1.92383 -0.00041 -0.00000 -0.00018 -0.00018 1.92365 R71 1.92579 0.00006 0.00011 -0.00019 -0.00009 1.92570 A1 1.92234 -0.00298 0.00043 -0.00154 -0.00119 1.92115 A2 1.94673 0.00153 -0.00070 -0.00067 -0.00115 1.94558 A3 1.91536 0.00036 0.00000 0.00150 0.00145 1.91680 A4 1.86146 0.00191 -0.00207 -0.00001 -0.00220 1.85926 A5 1.91324 0.00014 0.00079 -0.00034 0.00048 1.91372 A6 1.90385 -0.00093 0.00155 0.00103 0.00256 1.90641 A7 1.96167 -0.00167 -0.00344 0.00033 -0.00276 1.95891 A8 1.88161 0.00451 0.00251 -0.00051 0.00186 1.88347 A9 1.84321 0.00124 0.00004 -0.00077 -0.00079 1.84242 A10 1.90361 -0.00081 0.00426 0.00194 0.00603 1.90964 A11 1.91765 0.00030 0.00121 -0.00045 0.00070 1.91834 A12 1.95611 -0.00355 -0.00481 -0.00065 -0.00546 1.95066 A13 2.01099 0.00198 0.00382 -0.00012 0.00371 2.01470 A14 1.90975 -0.00043 0.00383 0.00051 0.00450 1.91426 A15 1.98259 0.00185 0.00052 0.00028 0.00070 1.98329 A16 1.86826 -0.00012 -0.00251 0.00011 -0.00241 1.86585 A17 1.93179 -0.00111 -0.00049 -0.00047 -0.00100 1.93079 A18 1.90490 -0.00006 -0.00136 -0.00021 -0.00161 1.90329 A19 1.86372 -0.00014 -0.00030 -0.00024 -0.00052 1.86320 A20 1.91558 -0.00006 0.00470 0.00263 0.00708 1.92266 A21 2.02438 -0.00110 -0.00807 -0.00014 -0.00768 2.01670 A22 1.85477 0.00206 0.00197 -0.00129 0.00065 1.85542 A23 1.94423 0.00198 0.00673 -0.00042 0.00609 1.95032 A24 1.79954 -0.00102 -0.00122 -0.00082 -0.00197 1.79756 A25 1.90962 -0.00189 -0.00383 -0.00013 -0.00404 1.90558 A26 1.94190 -0.00709 -0.01258 -0.00594 -0.01852 1.92339 A27 1.85756 -0.00010 -0.00089 0.00035 -0.00050 1.85706 A28 1.90957 0.00014 -0.00050 -0.00029 -0.00074 1.90883 A29 1.92018 0.00023 0.00082 0.00067 0.00147 1.92166 A30 1.92433 -0.00007 0.00134 -0.00042 0.00078 1.92510 A31 1.89559 0.00085 0.00028 0.00091 0.00123 1.89683 A32 1.95412 -0.00100 -0.00103 -0.00114 -0.00214 1.95198 A33 1.99604 -0.00051 0.00056 0.00082 0.00168 1.99772 A34 1.89444 0.00007 0.00150 -0.00010 0.00134 1.89578 A35 1.90653 0.00021 -0.00133 -0.00004 -0.00148 1.90504 A36 1.88737 0.00045 -0.00051 -0.00023 -0.00080 1.88657 A37 1.91925 -0.00015 -0.00026 -0.00026 -0.00064 1.91861 A38 1.85472 -0.00003 0.00004 -0.00026 -0.00018 1.85454 A39 1.86552 0.00099 0.00101 -0.00040 0.00061 1.86613 A40 1.89229 -0.00017 0.00069 -0.00066 0.00003 1.89232 A41 1.82601 -0.00020 0.00048 -0.00079 -0.00031 1.82570 A42 2.08458 -0.00561 0.00659 -0.00017 0.00642 2.09100 A43 1.93307 0.00221 -0.00493 0.00084 -0.00370 1.92937 A44 1.90979 -0.00164 0.00128 0.00007 0.00120 1.91099 A45 1.88141 0.00015 0.00205 0.00118 0.00314 1.88454 A46 1.98354 -0.00078 -0.00097 -0.00115 -0.00225 1.98129 A47 1.90088 -0.00089 0.00174 -0.00038 0.00130 1.90218 A48 1.85076 0.00093 0.00124 -0.00051 0.00083 1.85159 A49 2.08009 -0.00046 -0.00044 -0.00422 -0.00486 2.07523 A50 1.89934 0.00092 0.00065 0.00030 0.00086 1.90020 A51 1.96433 -0.00194 -0.00165 0.00007 -0.00154 1.96279 A52 1.86095 0.00016 0.00072 0.00060 0.00133 1.86228 A53 1.94771 0.00074 0.00018 -0.00027 -0.00006 1.94766 A54 1.88657 -0.00083 -0.00061 0.00008 -0.00051 1.88606 A55 1.90142 0.00094 0.00075 -0.00073 0.00000 1.90143 A56 1.92028 0.00140 -0.00696 0.00119 -0.00575 1.91453 A57 1.90962 0.00278 0.00850 -0.00162 0.00690 1.91652 A58 1.96465 -0.00231 -0.00271 0.00062 -0.00209 1.96256 A59 1.89344 -0.00282 -0.00026 0.00032 0.00010 1.89355 A60 1.84803 -0.00020 0.00234 0.00014 0.00248 1.85051 A61 1.92592 0.00099 -0.00123 -0.00058 -0.00188 1.92404 A62 1.91275 0.00014 -0.00158 -0.00093 -0.00251 1.91025 A63 1.90842 -0.00017 -0.00022 -0.00084 -0.00106 1.90736 A64 1.84994 0.00033 -0.00025 0.00008 -0.00017 1.84977 A65 1.96074 0.00060 0.00026 -0.00275 -0.00255 1.95819 A66 1.96755 0.00013 0.00054 0.00069 0.00125 1.96881 A67 1.81245 -0.00037 -0.00022 0.00069 0.00049 1.81294 A68 1.96451 -0.00085 -0.00177 0.00027 -0.00150 1.96301 A69 1.88048 0.00001 0.00012 0.00033 0.00048 1.88095 A70 1.86676 0.00052 0.00127 0.00102 0.00227 1.86903 A71 1.89320 -0.00040 0.00055 0.00146 0.00198 1.89518 A72 1.90658 0.00056 -0.00005 -0.00131 -0.00134 1.90524 A73 1.89662 -0.00051 -0.00105 -0.00047 -0.00152 1.89510 A74 2.01841 -0.00019 -0.00066 -0.00005 -0.00070 2.01770 A75 1.88430 0.00004 0.00032 -0.00011 0.00020 1.88451 A76 1.86155 0.00047 0.00083 0.00044 0.00127 1.86282 A77 1.81384 0.00005 0.00042 -0.00040 0.00002 1.81387 A78 1.97152 0.00035 0.00470 -0.00084 0.00416 1.97568 A79 1.87095 0.00261 0.00236 -0.00095 0.00148 1.87244 A80 1.91899 -0.00081 0.00117 -0.00115 -0.00000 1.91899 A81 1.87755 -0.00059 -0.00194 0.00058 -0.00139 1.87616 A82 1.98022 -0.00079 -0.00158 0.00095 -0.00065 1.97957 A83 1.89538 -0.00092 -0.00064 0.00043 -0.00023 1.89514 A84 1.91749 0.00054 0.00060 0.00013 0.00074 1.91822 A85 1.91583 -0.00015 0.00063 -0.00031 0.00026 1.91609 A86 1.97376 0.00031 0.00001 -0.00016 -0.00013 1.97363 A87 1.91151 -0.00026 -0.00057 0.00040 -0.00016 1.91134 A88 1.86737 -0.00012 -0.00014 0.00009 -0.00003 1.86733 A89 1.88329 0.00018 -0.00001 0.00044 0.00044 1.88373 A90 1.90964 0.00003 0.00009 -0.00044 -0.00035 1.90929 A91 1.88620 0.00018 0.00094 0.00008 0.00102 1.88722 A92 1.92017 0.00022 0.00018 0.00063 0.00081 1.92098 A93 1.89372 -0.00027 -0.00106 -0.00057 -0.00164 1.89208 A94 1.94607 0.00003 -0.00006 -0.00008 -0.00014 1.94593 A95 1.94511 0.00007 0.00026 0.00009 0.00034 1.94546 A96 1.87214 -0.00024 -0.00030 -0.00015 -0.00045 1.87170 A97 1.90372 0.00086 0.00036 0.00101 0.00137 1.90509 A98 1.92424 -0.00095 -0.00049 -0.00040 -0.00089 1.92335 A99 1.85021 0.00024 0.00043 0.00046 0.00089 1.85111 A100 1.86987 -0.00010 0.00766 -0.00058 0.00724 1.87711 A101 1.84843 0.00107 0.00242 0.00207 0.00431 1.85274 A102 1.91057 0.00059 0.00109 0.00005 0.00112 1.91170 A103 2.03092 -0.00180 -0.01027 -0.00112 -0.01144 2.01947 A104 1.90734 -0.00038 -0.00292 0.00057 -0.00233 1.90501 A105 1.89362 0.00077 0.00260 -0.00089 0.00185 1.89547 A106 1.93381 -0.00117 -0.00216 0.00063 -0.00145 1.93236 A107 1.91058 -0.00033 -0.00344 -0.00088 -0.00436 1.90622 A108 1.86551 0.00097 0.00278 0.00087 0.00363 1.86914 A109 1.94191 0.00015 0.00073 -0.00108 -0.00033 1.94158 A110 1.88800 0.00095 0.00222 0.00020 0.00239 1.89039 A111 1.92243 -0.00054 -0.00002 0.00036 0.00036 1.92279 A112 1.87889 -0.00148 -0.00319 0.00035 -0.00284 1.87605 A113 1.89247 -0.00022 0.00004 -0.00056 -0.00051 1.89195 A114 1.89134 -0.00042 -0.00112 -0.00027 -0.00139 1.88995 A115 1.91278 0.00061 0.00593 -0.00056 0.00550 1.91828 A116 1.98569 -0.00043 -0.00486 -0.00046 -0.00537 1.98031 A117 1.91293 -0.00103 -0.00088 0.00015 -0.00074 1.91218 A118 1.84106 0.00039 0.00069 -0.00056 0.00004 1.84110 A119 1.89173 0.00030 -0.00071 0.00157 0.00087 1.89259 A120 1.91655 0.00026 0.00006 -0.00005 0.00005 1.91660 A121 1.90856 0.00294 0.00629 0.00100 0.00729 1.91586 A122 1.90409 0.00065 -0.00397 0.00072 -0.00321 1.90089 A123 1.89936 -0.00163 -0.00211 -0.00084 -0.00293 1.89643 A124 1.97667 -0.00265 0.00036 -0.00042 -0.00007 1.97659 A125 1.89087 0.00027 0.00104 -0.00027 0.00074 1.89161 A126 1.88283 0.00036 -0.00188 -0.00026 -0.00211 1.88072 A127 1.82462 0.00205 0.00301 -0.00238 0.00063 1.82525 A128 1.89440 -0.00097 -0.00047 -0.00017 -0.00064 1.89376 A129 1.92736 0.00127 -0.00060 0.00019 -0.00041 1.92696 A130 1.92285 -0.00118 -0.00228 -0.00099 -0.00327 1.91958 A131 1.85701 0.00011 -0.00112 0.00038 -0.00074 1.85627 D1 -2.99071 -0.00112 -0.00413 0.00029 -0.00392 -2.99463 D2 1.19402 -0.00209 -0.00897 -0.00198 -0.01096 1.18306 D3 -0.89993 -0.00090 -0.00456 -0.00056 -0.00511 -0.90505 D4 -0.92729 0.00030 -0.00687 -0.00114 -0.00813 -0.93542 D5 -3.02574 -0.00067 -0.01171 -0.00341 -0.01517 -3.04091 D6 1.16349 0.00052 -0.00730 -0.00199 -0.00933 1.15416 D7 1.18460 0.00038 -0.00537 0.00073 -0.00469 1.17991 D8 -0.91386 -0.00059 -0.01021 -0.00154 -0.01173 -0.92558 D9 -3.00781 0.00060 -0.00580 -0.00012 -0.00588 -3.01369 D10 -1.70759 -0.00008 0.00689 -0.00209 0.00487 -1.70272 D11 2.46041 -0.00140 0.00874 -0.00040 0.00827 2.46868 D12 0.40156 -0.00145 0.00765 -0.00143 0.00622 0.40777 D13 1.01822 0.00051 -0.01253 0.00002 -0.01246 1.00576 D14 -3.09656 0.00006 -0.00980 0.00000 -0.00978 -3.10635 D15 -1.04387 0.00087 -0.01153 -0.00006 -0.01160 -1.05546 D16 3.11779 -0.00104 -0.01373 -0.00225 -0.01595 3.10184 D17 -0.99699 -0.00148 -0.01100 -0.00227 -0.01327 -1.01027 D18 1.05570 -0.00067 -0.01273 -0.00234 -0.01508 1.04062 D19 -1.10037 -0.00030 -0.01314 -0.00212 -0.01525 -1.11562 D20 1.06804 -0.00075 -0.01041 -0.00214 -0.01258 1.05546 D21 3.12073 0.00006 -0.01214 -0.00221 -0.01439 3.10634 D22 3.03371 0.00021 0.03514 0.00180 0.03700 3.07072 D23 0.81151 -0.00156 0.02837 0.00016 0.02864 0.84015 D24 -1.31490 0.00003 0.03684 0.00139 0.03824 -1.27667 D25 -1.16380 0.00427 0.03894 0.00266 0.04163 -1.12217 D26 2.89719 0.00249 0.03218 0.00102 0.03326 2.93045 D27 0.77077 0.00409 0.04064 0.00226 0.04286 0.81363 D28 0.98674 -0.00050 0.03643 0.00284 0.03925 1.02599 D29 -1.23546 -0.00227 0.02967 0.00120 0.03089 -1.20457 D30 2.92131 -0.00068 0.03813 0.00244 0.04049 2.96179 D31 -2.26003 -0.00120 -0.16667 0.00095 -0.16560 -2.42563 D32 1.88851 -0.00145 -0.16663 -0.00030 -0.16701 1.72150 D33 -0.23893 0.00107 -0.16776 -0.00065 -0.16845 -0.40738 D34 -1.24430 -0.00213 -0.01666 -0.00125 -0.01798 -1.26228 D35 2.95988 -0.00207 -0.01749 -0.00080 -0.01822 2.94166 D36 0.80622 -0.00106 -0.01641 0.00038 -0.01603 0.79019 D37 -1.00501 0.00030 0.01054 0.00190 0.01234 -0.99267 D38 1.10374 0.00059 0.01136 0.00207 0.01340 1.11714 D39 3.11900 0.00070 0.01151 0.00168 0.01312 3.13212 D40 3.08035 -0.00098 0.00744 0.00151 0.00889 3.08924 D41 -1.09409 -0.00069 0.00825 0.00167 0.00995 -1.08415 D42 0.92117 -0.00057 0.00840 0.00128 0.00967 0.93084 D43 1.03407 -0.00012 0.00890 0.00220 0.01107 1.04515 D44 -3.14037 0.00017 0.00972 0.00237 0.01213 -3.12824 D45 -1.12510 0.00029 0.00987 0.00198 0.01185 -1.11325 D46 0.78328 0.00065 0.00671 0.00306 0.00972 0.79300 D47 -1.17642 0.00048 0.00534 0.00448 0.00977 -1.16665 D48 2.93971 0.00060 0.01179 0.00358 0.01542 2.95513 D49 0.98001 0.00043 0.01042 0.00500 0.01547 0.99548 D50 -1.27205 -0.00017 0.00971 0.00292 0.01263 -1.25942 D51 3.05144 -0.00034 0.00834 0.00434 0.01268 3.06412 D52 -1.02272 0.00362 0.03999 -0.00593 0.03395 -0.98877 D53 1.24358 0.00367 0.03853 -0.00432 0.03433 1.27791 D54 -2.99335 0.00180 0.03646 -0.00514 0.03131 -2.96204 D55 -0.76028 -0.00051 -0.02827 0.00213 -0.02624 -0.78652 D56 -2.96026 0.00012 -0.02454 0.00295 -0.02160 -2.98186 D57 1.31768 -0.00022 -0.02778 0.00287 -0.02489 1.29279 D58 -2.96816 -0.00126 -0.03391 -0.00106 -0.03507 -3.00323 D59 1.11504 -0.00064 -0.03017 -0.00024 -0.03043 1.08461 D60 -0.89020 -0.00097 -0.03341 -0.00031 -0.03372 -0.92392 D61 1.33675 -0.00002 -0.03388 0.00024 -0.03370 1.30305 D62 -0.86323 0.00060 -0.03015 0.00106 -0.02906 -0.89229 D63 -2.86848 0.00026 -0.03339 0.00099 -0.03235 -2.90083 D64 -2.68878 0.00011 -0.00118 -0.01652 -0.01768 -2.70646 D65 -0.61945 0.00018 -0.00158 -0.01688 -0.01843 -0.63788 D66 1.52764 -0.00054 -0.00181 -0.01796 -0.01978 1.50786 D67 1.57343 0.00004 0.00209 0.01265 0.01475 1.58818 D68 -0.59487 -0.00024 0.00254 0.01273 0.01526 -0.57961 D69 -2.67868 -0.00038 0.00210 0.01320 0.01529 -2.66339 D70 -0.46379 0.00012 0.00269 0.01264 0.01534 -0.44845 D71 -2.63209 -0.00016 0.00313 0.01272 0.01585 -2.61624 D72 1.56729 -0.00030 0.00270 0.01319 0.01588 1.58316 D73 -2.57629 -0.00025 0.00211 0.01254 0.01467 -2.56161 D74 1.53860 -0.00053 0.00255 0.01262 0.01518 1.55378 D75 -0.54521 -0.00067 0.00211 0.01309 0.01521 -0.53000 D76 0.86644 0.00095 0.00916 -0.00294 0.00634 0.87278 D77 3.02461 -0.00008 0.00639 -0.00305 0.00339 3.02800 D78 -1.19973 0.00001 0.00857 -0.00465 0.00391 -1.19582 D79 -1.24622 0.00086 0.00724 -0.00318 0.00411 -1.24211 D80 0.91196 -0.00017 0.00447 -0.00328 0.00116 0.91312 D81 2.97080 -0.00008 0.00665 -0.00489 0.00168 2.97248 D82 3.01877 0.00073 0.00762 -0.00260 0.00511 3.02389 D83 -1.10624 -0.00030 0.00484 -0.00270 0.00216 -1.10407 D84 0.95261 -0.00021 0.00703 -0.00430 0.00268 0.95529 D85 1.71468 -0.00163 0.07584 -0.00539 0.07038 1.78507 D86 -2.48991 -0.00254 0.07642 -0.00526 0.07123 -2.41868 D87 -0.34191 -0.00085 0.07913 -0.00675 0.07238 -0.26953 D88 -2.78113 0.00048 -0.03560 -0.00784 -0.04331 -2.82444 D89 1.48130 0.00011 -0.03430 -0.00694 -0.04110 1.44020 D90 1.33126 -0.00058 -0.02946 -0.00817 -0.03775 1.29351 D91 -0.68949 -0.00095 -0.02816 -0.00727 -0.03555 -0.72504 D92 -0.75630 0.00035 -0.03191 -0.00669 -0.03860 -0.79491 D93 -2.77705 -0.00002 -0.03061 -0.00579 -0.03640 -2.81346 D94 0.98040 -0.00007 0.00019 0.01302 0.01316 0.99356 D95 -1.26154 0.00048 0.00196 0.01443 0.01636 -1.24518 D96 3.00752 0.00001 0.00033 0.01250 0.01279 3.02031 D97 1.19255 -0.00018 -0.00323 -0.00564 -0.00891 1.18365 D98 -2.87646 -0.00032 -0.00373 -0.00560 -0.00934 -2.88580 D99 -0.85182 0.00027 -0.00334 -0.00605 -0.00940 -0.86122 D100 -2.91254 -0.00148 -0.00475 -0.00553 -0.01029 -2.92283 D101 -0.69836 -0.00162 -0.00524 -0.00549 -0.01073 -0.70909 D102 1.32627 -0.00103 -0.00486 -0.00593 -0.01079 1.31548 D103 -0.82203 -0.00041 -0.00410 -0.00655 -0.01066 -0.83268 D104 1.39215 -0.00055 -0.00460 -0.00651 -0.01109 1.38106 D105 -2.86640 0.00004 -0.00421 -0.00695 -0.01115 -2.87755 D106 2.54035 -0.00033 0.00326 0.00814 0.01137 2.55172 D107 0.39899 -0.00066 0.00349 0.00790 0.01142 0.41041 D108 -1.68273 -0.00070 0.00364 0.00845 0.01209 -1.67064 D109 0.90595 0.00357 0.01472 -0.00272 0.01198 0.91793 D110 -1.18251 0.00108 0.00869 -0.00166 0.00692 -1.17559 D111 3.03341 0.00146 0.00903 -0.00121 0.00774 3.04115 D112 -1.05378 -0.00138 0.01150 -0.00028 0.01125 -1.04253 D113 1.10618 -0.00116 0.01182 -0.00042 0.01141 1.11759 D114 -3.08935 -0.00133 0.01205 -0.00058 0.01147 -3.07788 D115 1.04134 0.00026 0.00797 0.00041 0.00841 1.04975 D116 -3.08189 0.00048 0.00829 0.00027 0.00856 -3.07332 D117 -0.99423 0.00031 0.00852 0.00010 0.00862 -0.98560 D118 3.05861 -0.00105 0.00996 0.00045 0.01041 3.06901 D119 -1.06462 -0.00083 0.01027 0.00030 0.01056 -1.05406 D120 1.02304 -0.00100 0.01050 0.00014 0.01063 1.03366 D121 -0.17226 0.00000 -0.00037 -0.00470 -0.00508 -0.17734 D122 1.91153 -0.00005 -0.00011 -0.00491 -0.00502 1.90652 D123 -2.23693 0.00002 -0.00039 -0.00529 -0.00567 -2.24260 D124 2.07127 -0.00003 -0.00093 -0.00588 -0.00681 2.06446 D125 -2.12812 -0.00008 -0.00066 -0.00609 -0.00675 -2.13487 D126 0.00661 -0.00001 -0.00095 -0.00647 -0.00741 -0.00080 D127 -2.15803 0.00013 -0.00032 -0.00427 -0.00459 -2.16262 D128 -0.07424 0.00007 -0.00005 -0.00447 -0.00453 -0.07877 D129 2.06049 0.00014 -0.00034 -0.00485 -0.00519 2.05531 D130 -1.07634 0.00009 0.01774 -0.00103 0.01669 -1.05965 D131 1.05213 0.00038 0.01838 -0.00069 0.01766 1.06979 D132 3.09532 0.00006 0.01751 -0.00085 0.01663 3.11195 D133 2.96687 -0.00012 0.01845 0.00196 0.02044 2.98731 D134 -1.18785 0.00017 0.01909 0.00229 0.02141 -1.16644 D135 0.85534 -0.00015 0.01822 0.00213 0.02038 0.87572 D136 0.90489 0.00002 0.01852 0.00075 0.01927 0.92416 D137 3.03336 0.00032 0.01915 0.00109 0.02024 3.05360 D138 -1.20663 -0.00001 0.01828 0.00093 0.01921 -1.18742 D139 -0.83815 0.00064 0.00161 0.00083 0.00247 -0.83568 D140 -2.98599 0.00042 0.00131 0.00116 0.00249 -2.98350 D141 1.24390 0.00036 0.00128 0.00140 0.00269 1.24659 D142 -2.98624 0.00036 0.00171 0.00145 0.00317 -2.98307 D143 1.14910 0.00014 0.00141 0.00178 0.00319 1.15229 D144 -0.90419 0.00007 0.00137 0.00202 0.00339 -0.90080 D145 1.21411 -0.00015 0.00084 0.00100 0.00185 1.21596 D146 -0.93373 -0.00037 0.00054 0.00133 0.00186 -0.93187 D147 -2.98703 -0.00044 0.00051 0.00157 0.00207 -2.98496 D148 2.94689 -0.00030 0.00185 -0.00507 -0.00322 2.94367 D149 -1.31143 -0.00005 0.00231 -0.00416 -0.00185 -1.31328 D150 -1.19527 -0.00053 0.00206 -0.00423 -0.00217 -1.19744 D151 0.82959 -0.00028 0.00252 -0.00331 -0.00080 0.82880 D152 0.90000 -0.00025 0.00266 -0.00408 -0.00142 0.89857 D153 2.92486 -0.00000 0.00311 -0.00317 -0.00005 2.92481 D154 1.14323 0.00027 -0.02178 0.00138 -0.02036 1.12287 D155 -2.96136 -0.00131 -0.02829 0.00091 -0.02740 -2.98877 D156 -0.92310 0.00046 -0.02335 0.00101 -0.02233 -0.94544 D157 -0.96550 -0.00143 -0.00598 0.00013 -0.00588 -0.97138 D158 -3.11356 -0.00062 -0.00323 0.00168 -0.00154 -3.11510 D159 1.08779 -0.00035 -0.00290 0.00123 -0.00166 1.08613 D160 -3.08744 -0.00174 -0.00812 0.00164 -0.00650 -3.09395 D161 1.04768 -0.00092 -0.00537 0.00319 -0.00216 1.04552 D162 -1.03415 -0.00066 -0.00503 0.00274 -0.00229 -1.03644 D163 1.05828 -0.00122 -0.00735 0.00053 -0.00684 1.05144 D164 -1.08978 -0.00041 -0.00460 0.00207 -0.00250 -1.09228 D165 3.11157 -0.00015 -0.00427 0.00162 -0.00262 3.10895 D166 -2.54150 -0.00157 -0.02482 0.00546 -0.01939 -2.56089 D167 -0.44665 0.00066 -0.02201 0.00407 -0.01792 -0.46457 D168 1.67853 -0.00068 -0.02351 0.00537 -0.01813 1.66039 D169 1.11481 -0.00000 0.00152 0.00027 0.00181 1.11662 D170 -3.05690 -0.00008 0.00222 -0.00016 0.00204 -3.05486 D171 -1.02096 0.00009 0.00218 0.00018 0.00236 -1.01860 D172 2.94130 0.00024 0.01394 -0.00486 0.00908 2.95038 D173 0.82886 -0.00017 0.01314 -0.00564 0.00750 0.83636 D174 -1.26264 0.00007 0.01338 -0.00546 0.00792 -1.25472 D175 -0.99662 -0.00042 0.02021 -0.00078 0.01937 -0.97725 D176 -3.05270 -0.00106 0.01844 0.00060 0.01899 -3.03371 D177 1.07736 -0.00030 0.02244 0.00089 0.02330 1.10066 D178 -3.06000 -0.00060 0.01812 -0.00230 0.01573 -3.04428 D179 1.16710 -0.00124 0.01634 -0.00092 0.01534 1.18244 D180 -0.98602 -0.00049 0.02034 -0.00063 0.01966 -0.96637 D181 1.07182 0.00002 0.02425 -0.00075 0.02355 1.09536 D182 -0.98426 -0.00062 0.02247 0.00064 0.02316 -0.96110 D183 -3.13739 0.00014 0.02647 0.00092 0.02748 -3.10991 D184 1.29601 0.00171 0.00210 -0.00115 0.00088 1.29689 D185 -2.81664 0.00077 0.00405 -0.00053 0.00347 -2.81317 D186 -0.76642 0.00064 -0.00151 -0.00091 -0.00250 -0.76892 D187 -2.91211 0.00128 0.00729 -0.00106 0.00627 -2.90585 D188 -0.74157 0.00034 0.00924 -0.00044 0.00886 -0.73272 D189 1.30864 0.00021 0.00369 -0.00082 0.00288 1.31153 D190 -0.75364 0.00008 -0.00181 -0.00185 -0.00363 -0.75727 D191 1.41690 -0.00086 0.00014 -0.00122 -0.00104 1.41586 D192 -2.81607 -0.00099 -0.00541 -0.00161 -0.00701 -2.82308 D193 0.96651 -0.00007 -0.00910 0.00039 -0.00865 0.95786 D194 3.11083 -0.00001 -0.01120 -0.00082 -0.01200 3.09883 D195 -1.12053 0.00064 -0.01110 -0.00041 -0.01150 -1.13203 D196 3.09635 -0.00120 -0.01445 -0.00105 -0.01544 3.08090 D197 -1.04251 -0.00114 -0.01655 -0.00225 -0.01879 -1.06130 D198 1.00932 -0.00048 -0.01644 -0.00184 -0.01829 0.99102 D199 -1.07299 -0.00116 -0.01253 -0.00114 -0.01364 -1.08663 D200 1.07134 -0.00109 -0.01463 -0.00235 -0.01699 1.05435 D201 3.12316 -0.00044 -0.01453 -0.00193 -0.01649 3.10667 D202 2.82561 0.00123 0.02872 0.01452 0.04328 2.86889 D203 0.68235 0.00283 0.03330 0.01506 0.04833 0.73068 D204 -1.41121 0.00190 0.03004 0.01527 0.04531 -1.36590 D205 -1.54972 0.00108 0.01546 -0.00425 0.01126 -1.53846 D206 2.63645 0.00031 0.01051 -0.00292 0.00754 2.64399 D207 0.60143 -0.00038 0.01092 -0.00443 0.00649 0.60792 D208 -2.69008 0.00079 -0.04907 0.01739 -0.03169 -2.72176 D209 1.54680 0.00061 -0.04598 0.01742 -0.02856 1.51824 D210 1.46566 -0.00036 -0.04885 0.01602 -0.03282 1.43284 D211 -0.58065 -0.00055 -0.04576 0.01605 -0.02969 -0.61034 D212 -0.62235 0.00065 -0.04741 0.01680 -0.03062 -0.65297 D213 -2.66866 0.00047 -0.04432 0.01683 -0.02750 -2.69616 Item Value Threshold Converged? Maximum Force 0.007086 0.002500 NO RMS Force 0.001181 0.001667 YES Maximum Displacement 0.588765 0.010000 NO RMS Displacement 0.108738 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984356 1.189080 0.006492 2 6 0 -0.368481 0.480604 -0.012292 3 8 0 1.954054 0.420892 -0.726705 4 6 0 0.908844 2.565895 -0.677154 5 6 0 -1.495056 1.356063 0.579395 6 8 0 -0.247816 -0.711194 0.749177 7 6 0 2.775021 -0.392296 0.042017 8 6 0 -0.149843 3.427764 0.015130 9 7 0 2.194366 3.268324 -0.727395 10 8 0 -2.761445 0.685967 0.453649 11 6 0 -1.559514 2.801358 0.051879 12 8 0 3.689405 0.486943 0.731681 13 6 0 3.556092 -1.360553 -0.886844 14 6 0 -3.210839 0.277612 -0.808791 15 7 0 -2.523575 3.572475 0.850353 16 6 0 4.946620 -0.023201 1.152592 17 6 0 4.888094 -0.706904 -1.277756 18 8 0 2.812184 -1.735720 -2.018786 19 8 0 -3.007296 -1.116267 -0.960192 20 6 0 -4.716858 0.569121 -0.946123 21 6 0 5.769007 -0.613846 -0.032399 22 6 0 4.828229 -0.998610 2.326109 23 7 0 5.468280 -1.436351 -2.412418 24 6 0 -3.563277 -1.887905 0.112376 25 6 0 -5.431050 -0.207587 0.155356 26 8 0 -4.945564 1.963635 -0.889545 27 8 0 6.900357 0.183368 -0.380485 28 8 0 4.250855 -0.306157 3.418124 29 6 0 -5.087563 -1.699449 0.076981 30 6 0 -3.069042 -3.313993 -0.091097 31 8 0 -6.832320 0.004881 0.044613 32 8 0 -5.766126 -2.308882 1.189699 33 7 0 -1.645920 -3.406855 0.283415 34 1 0 1.322940 1.318156 1.043513 35 1 0 -0.576202 0.268291 -1.073046 36 1 0 0.603094 2.389433 -1.718725 37 1 0 -1.332961 1.375173 1.662955 38 1 0 -0.720922 -1.448078 0.303369 39 1 0 2.179335 -0.933032 0.786268 40 1 0 0.170520 3.611858 1.054794 41 1 0 -0.189580 4.409160 -0.472153 42 1 0 2.892709 2.588392 -1.029180 43 1 0 2.467036 3.511451 0.226989 44 1 0 -1.963712 2.771983 -0.967539 45 1 0 3.780229 -2.265561 -0.287387 46 1 0 -2.657688 0.753607 -1.622876 47 1 0 -2.793658 4.410655 0.339097 48 1 0 -2.069528 3.898340 1.704617 49 1 0 5.478918 0.861013 1.521245 50 1 0 4.687820 0.311535 -1.626895 51 1 0 3.486212 -1.831543 -2.722642 52 1 0 -5.042872 0.174872 -1.921634 53 1 0 6.104879 -1.635908 0.224232 54 1 0 4.220041 -1.870322 2.033485 55 1 0 5.838965 -1.372245 2.572819 56 1 0 6.246116 -0.900132 -2.791670 57 1 0 5.864095 -2.323453 -2.096226 58 1 0 -3.177125 -1.517066 1.069316 59 1 0 -5.063135 0.181800 1.116312 60 1 0 -5.803127 2.101011 -0.458600 61 1 0 7.512613 0.190707 0.371373 62 1 0 4.014702 -0.954001 4.098092 63 1 0 -5.486487 -2.099366 -0.867736 64 1 0 -3.715441 -4.001376 0.480317 65 1 0 -3.164525 -3.570069 -1.152395 66 1 0 -7.230612 -0.696614 0.590720 67 1 0 -5.970119 -3.226777 0.959800 68 1 0 -1.203388 -4.189037 -0.194685 69 1 0 -1.559940 -3.594676 1.281297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2250855 0.0618520 0.0554975 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4022.7929331640 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90848883 A.U. after 12 cycles Convg = 0.3291D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008847527 RMS 0.001098399 Step number 41 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.77D-02 RLast= 4.13D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00123 0.00229 0.00263 0.00318 0.00409 Eigenvalues --- 0.00448 0.00505 0.00557 0.00607 0.00692 Eigenvalues --- 0.00715 0.00766 0.00812 0.00855 0.01026 Eigenvalues --- 0.01048 0.01120 0.01276 0.01301 0.01373 Eigenvalues --- 0.01415 0.01514 0.01824 0.01904 0.02046 Eigenvalues --- 0.02470 0.02898 0.02968 0.03067 0.03377 Eigenvalues --- 0.03631 0.03708 0.03956 0.04140 0.04175 Eigenvalues --- 0.04274 0.04345 0.04382 0.04425 0.04480 Eigenvalues --- 0.04515 0.04623 0.04683 0.04703 0.04738 Eigenvalues --- 0.04839 0.04892 0.04937 0.04940 0.05070 Eigenvalues --- 0.05117 0.05209 0.05232 0.05268 0.05323 Eigenvalues --- 0.05369 0.05490 0.05626 0.05682 0.05694 Eigenvalues --- 0.05822 0.05876 0.05906 0.05970 0.06373 Eigenvalues --- 0.06435 0.06609 0.06749 0.06776 0.06925 Eigenvalues --- 0.07109 0.07217 0.07311 0.07474 0.07717 Eigenvalues --- 0.08301 0.08600 0.08637 0.08849 0.08967 Eigenvalues --- 0.09306 0.09773 0.10184 0.10439 0.10735 Eigenvalues --- 0.11095 0.11574 0.12248 0.12308 0.12931 Eigenvalues --- 0.12975 0.13737 0.14787 0.15187 0.15579 Eigenvalues --- 0.15875 0.15970 0.15984 0.15998 0.16000 Eigenvalues --- 0.16006 0.16030 0.16037 0.16066 0.16135 Eigenvalues --- 0.16172 0.16206 0.16281 0.16355 0.16716 Eigenvalues --- 0.17053 0.17433 0.17752 0.18214 0.18737 Eigenvalues --- 0.19103 0.19305 0.19627 0.19968 0.20363 Eigenvalues --- 0.20455 0.21048 0.21741 0.22143 0.22656 Eigenvalues --- 0.24407 0.25448 0.25495 0.26085 0.26416 Eigenvalues --- 0.26693 0.26815 0.27007 0.27127 0.27257 Eigenvalues --- 0.27317 0.27679 0.27921 0.28457 0.28669 Eigenvalues --- 0.29687 0.31220 0.32590 0.33417 0.33759 Eigenvalues --- 0.34150 0.34171 0.34217 0.34290 0.34306 Eigenvalues --- 0.34326 0.34358 0.34394 0.34419 0.34424 Eigenvalues --- 0.34455 0.34522 0.34541 0.34577 0.34616 Eigenvalues --- 0.34674 0.34752 0.35174 0.35245 0.35394 Eigenvalues --- 0.35665 0.35951 0.36022 0.36514 0.36872 Eigenvalues --- 0.37520 0.38104 0.38681 0.39249 0.40029 Eigenvalues --- 0.40888 0.41237 0.41413 0.41702 0.42034 Eigenvalues --- 0.42785 0.43392 0.43807 0.43919 0.43948 Eigenvalues --- 0.44025 0.44046 0.44086 0.44160 0.44200 Eigenvalues --- 0.44383 0.49771 0.50693 0.51392 0.51477 Eigenvalues --- 0.51487 0.51648 0.51823 0.53642 0.56937 Eigenvalues --- 20.745591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.571 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.65649 0.34351 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 41 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.226 Iteration 1 RMS(Cart)= 0.05256584 RMS(Int)= 0.00064125 Iteration 2 RMS(Cart)= 0.00121632 RMS(Int)= 0.00002824 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002823 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88606 0.00332 -0.00020 -0.00164 -0.00184 2.88423 R2 2.71753 -0.00010 0.00014 0.00204 0.00219 2.71972 R3 2.90840 0.00080 -0.00015 -0.00091 -0.00106 2.90733 R4 2.07587 -0.00009 -0.00003 0.00016 0.00013 2.07600 R5 2.91881 0.00211 0.00009 0.00128 0.00135 2.92017 R6 2.68233 0.00332 0.00010 -0.00081 -0.00070 2.68163 R7 2.08164 -0.00193 -0.00001 0.00013 0.00011 2.08175 R8 2.62270 0.00053 0.00008 -0.00347 -0.00339 2.61931 R9 2.89251 -0.00028 -0.00001 0.00112 0.00112 2.89363 R10 2.76991 0.00045 0.00006 0.00012 0.00018 2.77009 R11 2.07826 0.00037 0.00001 -0.00025 -0.00023 2.07803 R12 2.71791 -0.00260 -0.00002 0.00200 0.00199 2.71990 R13 2.91000 0.00041 0.00003 0.00089 0.00092 2.91091 R14 2.07073 0.00061 -0.00011 -0.00018 -0.00029 2.07044 R15 1.85691 -0.00169 0.00029 0.00422 0.00451 1.86142 R16 2.72854 0.00047 -0.00002 0.00027 0.00020 2.72874 R17 2.93387 -0.00059 -0.00007 0.00402 0.00393 2.93780 R18 2.07108 -0.00075 0.00005 0.00096 0.00101 2.07209 R19 2.91588 -0.00026 -0.00011 -0.00007 -0.00018 2.91571 R20 2.08507 0.00000 0.00002 -0.00013 -0.00011 2.08495 R21 2.07196 0.00001 0.00001 -0.00003 -0.00002 2.07193 R22 1.92814 -0.00007 -0.00001 0.00003 0.00002 1.92815 R23 1.93114 0.00007 0.00001 -0.00002 -0.00001 1.93113 R24 2.64728 -0.00223 -0.00033 0.00005 -0.00028 2.64700 R25 2.77834 -0.00072 0.00007 -0.00026 -0.00019 2.77815 R26 2.07307 0.00015 -0.00003 0.00040 0.00037 2.07343 R27 2.68448 0.00054 0.00004 -0.00028 -0.00026 2.68422 R28 2.89954 0.00116 -0.00013 -0.00037 -0.00047 2.89908 R29 2.65602 -0.00048 -0.00000 -0.00021 -0.00021 2.65580 R30 2.09464 0.00034 -0.00002 0.00060 0.00058 2.09522 R31 2.67732 0.00250 0.00006 0.00047 0.00054 2.67785 R32 2.91038 -0.00036 0.00024 -0.00010 0.00014 2.91052 R33 2.06602 0.00071 0.00009 -0.00045 -0.00035 2.06566 R34 1.92425 -0.00012 -0.00002 0.00031 0.00029 1.92454 R35 1.92911 -0.00012 -0.00001 0.00019 0.00018 1.92928 R36 2.94542 0.00084 -0.00002 0.00004 0.00004 2.94545 R37 2.89232 0.00085 -0.00005 -0.00013 -0.00018 2.89214 R38 2.07102 0.00006 0.00001 -0.00033 -0.00032 2.07070 R39 2.88800 -0.00009 -0.00011 0.00148 0.00142 2.88941 R40 2.77485 -0.00059 -0.00002 0.00069 0.00067 2.77552 R41 2.06942 -0.00016 -0.00000 -0.00015 -0.00015 2.06927 R42 1.85049 0.00021 -0.00002 0.00023 0.00021 1.85071 R43 2.70894 -0.00057 -0.00016 -0.00088 -0.00105 2.70789 R44 2.88244 0.00106 0.00019 0.00024 0.00043 2.88287 R45 2.67259 -0.00202 0.00001 0.00121 0.00122 2.67381 R46 2.08157 0.00035 -0.00002 -0.00041 -0.00043 2.08113 R47 2.69686 -0.00034 -0.00000 0.00012 0.00011 2.69698 R48 2.09007 -0.00008 0.00001 0.00026 0.00027 2.09034 R49 2.67605 0.00023 -0.00002 0.00022 0.00021 2.67625 R50 2.08334 -0.00043 0.00002 -0.00023 -0.00021 2.08312 R51 2.08903 -0.00026 0.00002 -0.00031 -0.00029 2.08874 R52 1.92380 -0.00009 -0.00001 -0.00022 -0.00023 1.92357 R53 1.93048 -0.00006 -0.00000 -0.00016 -0.00016 1.93032 R54 2.90319 0.00023 -0.00023 -0.00026 -0.00048 2.90270 R55 2.87797 -0.00073 -0.00015 -0.00082 -0.00097 2.87700 R56 2.07213 -0.00002 -0.00004 0.00024 0.00020 2.07233 R57 2.89676 0.00081 0.00011 0.00087 0.00097 2.89773 R58 2.68645 0.00109 -0.00002 -0.00094 -0.00096 2.68549 R59 2.07906 0.00000 0.00001 0.00070 0.00070 2.07976 R60 1.83216 0.00060 -0.00005 -0.00019 -0.00024 1.83192 R61 1.83235 0.00008 -0.00000 -0.00003 -0.00003 1.83232 R62 1.83004 0.00015 -0.00001 -0.00009 -0.00010 1.82994 R63 2.71884 -0.00115 0.00013 -0.00062 -0.00049 2.71835 R64 2.08004 0.00007 -0.00001 -0.00053 -0.00054 2.07950 R65 2.78641 -0.00065 0.00031 0.00399 0.00430 2.79071 R66 2.08457 -0.00022 -0.00013 -0.00141 -0.00153 2.08303 R67 2.07099 -0.00048 0.00003 -0.00033 -0.00030 2.07069 R68 1.84087 -0.00126 0.00007 0.00042 0.00048 1.84135 R69 1.82923 0.00025 -0.00001 -0.00025 -0.00026 1.82897 R70 1.92365 -0.00041 0.00001 -0.00025 -0.00024 1.92341 R71 1.92570 -0.00040 0.00001 -0.00024 -0.00023 1.92547 A1 1.92115 -0.00243 0.00009 -0.00699 -0.00690 1.91425 A2 1.94558 0.00145 0.00009 0.00296 0.00303 1.94861 A3 1.91680 0.00031 -0.00011 0.00210 0.00199 1.91879 A4 1.85926 0.00167 0.00017 0.00605 0.00625 1.86551 A5 1.91372 0.00017 -0.00004 -0.00179 -0.00183 1.91189 A6 1.90641 -0.00115 -0.00020 -0.00232 -0.00252 1.90388 A7 1.95891 -0.00237 0.00021 0.00441 0.00458 1.96349 A8 1.88347 0.00311 -0.00014 -0.00101 -0.00115 1.88232 A9 1.84242 0.00138 0.00006 0.00063 0.00071 1.84312 A10 1.90964 0.00021 -0.00047 0.00148 0.00103 1.91068 A11 1.91834 0.00027 -0.00005 -0.00285 -0.00290 1.91544 A12 1.95066 -0.00263 0.00042 -0.00266 -0.00224 1.94841 A13 2.01470 0.00134 -0.00029 -0.00267 -0.00296 2.01174 A14 1.91426 -0.00014 -0.00035 -0.00432 -0.00469 1.90957 A15 1.98329 0.00126 -0.00005 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0.00039 -0.00989 -0.00949 -0.18683 D122 1.90652 -0.00009 0.00039 -0.01232 -0.01193 1.89459 D123 -2.24260 0.00008 0.00044 -0.01135 -0.01090 -2.25350 D124 2.06446 0.00008 0.00053 -0.01042 -0.00990 2.05456 D125 -2.13487 -0.00009 0.00052 -0.01286 -0.01234 -2.14721 D126 -0.00080 0.00008 0.00057 -0.01189 -0.01131 -0.01211 D127 -2.16262 0.00013 0.00036 -0.00777 -0.00741 -2.17003 D128 -0.07877 -0.00003 0.00035 -0.01020 -0.00985 -0.08862 D129 2.05531 0.00013 0.00040 -0.00923 -0.00882 2.04649 D130 -1.05965 0.00009 -0.00129 0.00992 0.00859 -1.05106 D131 1.06979 0.00039 -0.00137 0.01044 0.00903 1.07882 D132 3.11195 0.00008 -0.00129 0.00982 0.00850 3.12045 D133 2.98731 -0.00015 -0.00158 0.01587 0.01433 3.00164 D134 -1.16644 0.00014 -0.00166 0.01639 0.01478 -1.15166 D135 0.87572 -0.00017 -0.00158 0.01578 0.01424 0.88996 D136 0.92416 -0.00003 -0.00149 0.01287 0.01137 0.93554 D137 3.05360 0.00026 -0.00157 0.01338 0.01182 3.06542 D138 -1.18742 -0.00005 -0.00149 0.01277 0.01128 -1.17614 D139 -0.83568 0.00063 -0.00019 0.00143 0.00128 -0.83439 D140 -2.98350 0.00041 -0.00019 0.00286 0.00269 -2.98081 D141 1.24659 0.00035 -0.00021 0.00242 0.00223 1.24882 D142 -2.98307 0.00025 -0.00025 0.00060 0.00038 -2.98269 D143 1.15229 0.00003 -0.00025 0.00203 0.00179 1.15408 D144 -0.90080 -0.00003 -0.00026 0.00159 0.00132 -0.89948 D145 1.21596 -0.00011 -0.00014 0.00168 0.00155 1.21750 D146 -0.93187 -0.00034 -0.00014 0.00310 0.00296 -0.92891 D147 -2.98496 -0.00039 -0.00016 0.00266 0.00249 -2.98247 D148 2.94367 -0.00023 0.00025 -0.00884 -0.00859 2.93509 D149 -1.31328 -0.00006 0.00014 -0.00813 -0.00798 -1.32126 D150 -1.19744 -0.00039 0.00017 -0.00503 -0.00486 -1.20230 D151 0.82880 -0.00022 0.00006 -0.00432 -0.00426 0.82454 D152 0.89857 -0.00022 0.00011 -0.00725 -0.00714 0.89144 D153 2.92481 -0.00006 0.00000 -0.00654 -0.00653 2.91827 D154 1.12287 0.00059 0.00158 0.01045 0.01204 1.13492 D155 -2.98877 0.00275 0.00212 0.01538 0.01751 -2.97126 D156 -0.94544 0.00100 0.00173 0.01119 0.01293 -0.93251 D157 -0.97138 -0.00048 0.00046 0.00505 0.00553 -0.96585 D158 -3.11510 -0.00021 0.00012 0.00357 0.00370 -3.11139 D159 1.08613 -0.00003 0.00013 0.00367 0.00381 1.08994 D160 -3.09395 -0.00096 0.00050 0.00510 0.00562 -3.08833 D161 1.04552 -0.00068 0.00017 0.00362 0.00379 1.04932 D162 -1.03644 -0.00050 0.00018 0.00372 0.00390 -1.03254 D163 1.05144 -0.00070 0.00053 0.00695 0.00749 1.05893 D164 -1.09228 -0.00042 0.00019 0.00547 0.00567 -1.08661 D165 3.10895 -0.00024 0.00020 0.00557 0.00577 3.11472 D166 -2.56089 -0.00093 0.00150 0.00555 0.00705 -2.55384 D167 -0.46457 0.00008 0.00139 0.00545 0.00683 -0.45774 D168 1.66039 -0.00043 0.00140 0.00345 0.00486 1.66526 D169 1.11662 0.00003 -0.00014 0.00298 0.00287 1.11949 D170 -3.05486 -0.00006 -0.00016 0.00064 0.00045 -3.05441 D171 -1.01860 0.00006 -0.00018 0.00182 0.00164 -1.01696 D172 2.95038 0.00026 -0.00070 -0.01073 -0.01143 2.93896 D173 0.83636 -0.00018 -0.00058 -0.01262 -0.01320 0.82316 D174 -1.25472 0.00005 -0.00061 -0.01130 -0.01192 -1.26664 D175 -0.97725 -0.00111 -0.00150 -0.00926 -0.01074 -0.98799 D176 -3.03371 -0.00155 -0.00147 -0.00588 -0.00734 -3.04106 D177 1.10066 -0.00117 -0.00181 -0.00871 -0.01051 1.09015 D178 -3.04428 0.00009 -0.00122 -0.01289 -0.01409 -3.05837 D179 1.18244 -0.00035 -0.00119 -0.00951 -0.01069 1.17175 D180 -0.96637 0.00004 -0.00152 -0.01234 -0.01386 -0.98022 D181 1.09536 -0.00019 -0.00182 -0.01197 -0.01379 1.08157 D182 -0.96110 -0.00063 -0.00179 -0.00860 -0.01039 -0.97149 D183 -3.10991 -0.00024 -0.00213 -0.01143 -0.01356 -3.12347 D184 1.29689 -0.00127 -0.00007 0.01451 0.01444 1.31133 D185 -2.81317 -0.00130 -0.00027 0.00953 0.00926 -2.80391 D186 -0.76892 -0.00053 0.00019 0.01230 0.01249 -0.75644 D187 -2.90585 -0.00036 -0.00049 0.01337 0.01289 -2.89295 D188 -0.73272 -0.00039 -0.00069 0.00839 0.00771 -0.72501 D189 1.31153 0.00038 -0.00022 0.01115 0.01094 1.32246 D190 -0.75727 -0.00047 0.00028 0.01612 0.01640 -0.74087 D191 1.41586 -0.00050 0.00008 0.01114 0.01122 1.42708 D192 -2.82308 0.00027 0.00054 0.01390 0.01445 -2.80864 D193 0.95786 -0.00033 0.00067 0.00526 0.00593 0.96379 D194 3.09883 -0.00023 0.00093 0.00416 0.00510 3.10393 D195 -1.13203 0.00040 0.00089 0.00695 0.00784 -1.12418 D196 3.08090 -0.00096 0.00120 0.00492 0.00612 3.08702 D197 -1.06130 -0.00086 0.00146 0.00382 0.00528 -1.05602 D198 0.99102 -0.00022 0.00142 0.00661 0.00803 0.99905 D199 -1.08663 -0.00098 0.00106 0.00378 0.00484 -1.08179 D200 1.05435 -0.00088 0.00132 0.00268 0.00401 1.05835 D201 3.10667 -0.00025 0.00128 0.00546 0.00675 3.11343 D202 2.86889 0.00122 -0.00335 0.02806 0.02469 2.89358 D203 0.73068 0.00218 -0.00374 0.02402 0.02029 0.75097 D204 -1.36590 0.00173 -0.00351 0.02786 0.02436 -1.34154 D205 -1.53846 0.00048 -0.00087 -0.02255 -0.02343 -1.56189 D206 2.64399 0.00068 -0.00058 -0.01671 -0.01728 2.62671 D207 0.60792 -0.00027 -0.00050 -0.02075 -0.02125 0.58667 D208 -2.72176 0.00070 0.00245 0.04409 0.04654 -2.67522 D209 1.51824 -0.00012 0.00221 0.04283 0.04504 1.56328 D210 1.43284 0.00035 0.00254 0.04673 0.04927 1.48211 D211 -0.61034 -0.00047 0.00230 0.04547 0.04776 -0.56257 D212 -0.65297 -0.00026 0.00237 0.04814 0.05051 -0.60246 D213 -2.69616 -0.00108 0.00213 0.04688 0.04901 -2.64715 Item Value Threshold Converged? Maximum Force 0.008848 0.002500 NO RMS Force 0.001098 0.001667 YES Maximum Displacement 0.301594 0.010000 NO RMS Displacement 0.052568 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977262 1.185086 -0.017920 2 6 0 -0.374151 0.476135 0.005768 3 8 0 1.934569 0.379842 -0.729596 4 6 0 0.896889 2.535627 -0.750410 5 6 0 -1.501901 1.371524 0.566449 6 8 0 -0.243459 -0.682335 0.814834 7 6 0 2.783505 -0.372342 0.067109 8 6 0 -0.150424 3.421839 -0.070360 9 7 0 2.182289 3.233877 -0.845115 10 8 0 -2.772043 0.704895 0.448332 11 6 0 -1.561863 2.802495 -0.000581 12 8 0 3.719981 0.557129 0.653794 13 6 0 3.537369 -1.410555 -0.810753 14 6 0 -3.215643 0.274359 -0.808609 15 7 0 -2.514718 3.600062 0.785075 16 6 0 4.967993 0.057564 1.112609 17 6 0 4.875106 -0.807063 -1.257738 18 8 0 2.774063 -1.841363 -1.909338 19 8 0 -3.003655 -1.120438 -0.941505 20 6 0 -4.723592 0.555357 -0.947465 21 6 0 5.771538 -0.631293 -0.031610 22 6 0 4.837254 -0.828215 2.353817 23 7 0 5.435667 -1.628310 -2.338724 24 6 0 -3.552019 -1.883531 0.140315 25 6 0 -5.433692 -0.225486 0.154051 26 8 0 -4.962704 1.948780 -0.890910 27 8 0 6.906659 0.124746 -0.452022 28 8 0 4.262144 -0.052621 3.389848 29 6 0 -5.077946 -1.715585 0.087672 30 6 0 -3.029604 -3.303419 -0.029485 31 8 0 -6.835526 -0.024466 0.035826 32 8 0 -5.762708 -2.322591 1.197577 33 7 0 -1.611538 -3.365540 0.378073 34 1 0 1.329886 1.353734 1.008764 35 1 0 -0.591203 0.216951 -1.042691 36 1 0 0.574307 2.325570 -1.780476 37 1 0 -1.345750 1.418384 1.649883 38 1 0 -0.705766 -1.443807 0.394480 39 1 0 2.216166 -0.856332 0.870976 40 1 0 0.183139 3.633468 0.959805 41 1 0 -0.192410 4.389263 -0.584622 42 1 0 2.874024 2.543124 -1.137427 43 1 0 2.473429 3.503739 0.096538 44 1 0 -1.975791 2.747283 -1.015221 45 1 0 3.755771 -2.280684 -0.159229 46 1 0 -2.663959 0.742875 -1.627761 47 1 0 -2.776509 4.431410 0.258280 48 1 0 -2.053163 3.937609 1.630850 49 1 0 5.516840 0.956698 1.414329 50 1 0 4.685107 0.184967 -1.680618 51 1 0 3.440882 -2.011728 -2.606088 52 1 0 -5.047839 0.159114 -1.922500 53 1 0 6.099875 -1.634615 0.298744 54 1 0 4.223216 -1.714654 2.125042 55 1 0 5.843963 -1.190957 2.630713 56 1 0 6.212839 -1.130461 -2.768013 57 1 0 5.828020 -2.491671 -1.959130 58 1 0 -3.176874 -1.489765 1.092584 59 1 0 -5.072635 0.169517 1.115742 60 1 0 -5.818584 2.080495 -0.455161 61 1 0 7.528155 0.181219 0.290086 62 1 0 4.008572 -0.648036 4.110200 63 1 0 -5.460937 -2.126436 -0.858610 64 1 0 -3.672947 -3.991910 0.542476 65 1 0 -3.097789 -3.581646 -1.087141 66 1 0 -7.229400 -0.713913 0.600614 67 1 0 -5.971954 -3.238748 0.966058 68 1 0 -1.133910 -4.119835 -0.110678 69 1 0 -1.543733 -3.578465 1.372182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2257926 0.0620008 0.0554995 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4024.7880614487 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90885619 A.U. after 12 cycles Convg = 0.2495D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008181217 RMS 0.001114843 Step number 42 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.13D-01 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00165 0.00263 0.00286 0.00308 0.00414 Eigenvalues --- 0.00445 0.00508 0.00585 0.00632 0.00701 Eigenvalues --- 0.00741 0.00767 0.00814 0.00904 0.01009 Eigenvalues --- 0.01075 0.01123 0.01281 0.01301 0.01371 Eigenvalues --- 0.01425 0.01533 0.01817 0.01899 0.02062 Eigenvalues --- 0.02479 0.02938 0.02968 0.03088 0.03408 Eigenvalues --- 0.03651 0.03705 0.03955 0.04148 0.04169 Eigenvalues --- 0.04295 0.04341 0.04383 0.04426 0.04486 Eigenvalues --- 0.04513 0.04615 0.04688 0.04697 0.04801 Eigenvalues --- 0.04812 0.04891 0.04921 0.04946 0.05068 Eigenvalues --- 0.05118 0.05207 0.05230 0.05272 0.05310 Eigenvalues --- 0.05377 0.05519 0.05634 0.05670 0.05694 Eigenvalues --- 0.05832 0.05884 0.05950 0.05985 0.06376 Eigenvalues --- 0.06426 0.06621 0.06729 0.06797 0.06963 Eigenvalues --- 0.07088 0.07243 0.07289 0.07480 0.07731 Eigenvalues --- 0.08393 0.08586 0.08658 0.08815 0.09019 Eigenvalues --- 0.09305 0.09787 0.10214 0.10436 0.10758 Eigenvalues --- 0.11101 0.11706 0.12228 0.12254 0.12900 Eigenvalues --- 0.12933 0.13743 0.14796 0.15185 0.15608 Eigenvalues --- 0.15868 0.15977 0.15985 0.15995 0.16001 Eigenvalues --- 0.16007 0.16028 0.16033 0.16065 0.16132 Eigenvalues --- 0.16172 0.16209 0.16276 0.16379 0.16712 Eigenvalues --- 0.16986 0.17565 0.17775 0.18149 0.18725 Eigenvalues --- 0.19075 0.19247 0.19633 0.19950 0.20229 Eigenvalues --- 0.20457 0.21043 0.21697 0.22142 0.22785 Eigenvalues --- 0.24567 0.25457 0.25829 0.26065 0.26424 Eigenvalues --- 0.26704 0.26870 0.27035 0.27151 0.27208 Eigenvalues --- 0.27337 0.27679 0.27997 0.28430 0.28799 Eigenvalues --- 0.29348 0.31218 0.32611 0.33374 0.33733 Eigenvalues --- 0.34151 0.34176 0.34221 0.34288 0.34308 Eigenvalues --- 0.34330 0.34354 0.34394 0.34420 0.34424 Eigenvalues --- 0.34455 0.34519 0.34540 0.34581 0.34613 Eigenvalues --- 0.34675 0.34754 0.35185 0.35249 0.35393 Eigenvalues --- 0.35618 0.35916 0.36066 0.36407 0.36850 Eigenvalues --- 0.37427 0.38042 0.38712 0.39055 0.40163 Eigenvalues --- 0.40861 0.41192 0.41442 0.41785 0.42034 Eigenvalues --- 0.42722 0.43254 0.43812 0.43918 0.43939 Eigenvalues --- 0.44022 0.44057 0.44096 0.44156 0.44204 Eigenvalues --- 0.44394 0.49884 0.50468 0.51393 0.51480 Eigenvalues --- 0.51486 0.51641 0.51816 0.53182 0.58601 Eigenvalues --- 13.033821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.915 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.74189 -0.74189 Cosine: 0.915 > 0.500 Length: 1.092 GDIIS step was calculated using 2 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.07127358 RMS(Int)= 0.00099860 Iteration 2 RMS(Cart)= 0.00192880 RMS(Int)= 0.00007119 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00007118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88423 0.00353 -0.00136 -0.00207 -0.00344 2.88079 R2 2.71972 -0.00047 0.00162 0.00054 0.00216 2.72189 R3 2.90733 0.00065 -0.00079 -0.00153 -0.00231 2.90502 R4 2.07600 -0.00014 0.00010 0.00016 0.00026 2.07626 R5 2.92017 0.00162 0.00100 0.00038 0.00137 2.92153 R6 2.68163 0.00349 -0.00052 -0.00033 -0.00085 2.68077 R7 2.08175 -0.00200 0.00008 0.00107 0.00115 2.08290 R8 2.61931 0.00077 -0.00252 -0.00188 -0.00440 2.61491 R9 2.89363 -0.00039 0.00083 0.00026 0.00111 2.89474 R10 2.77009 0.00038 0.00013 -0.00017 -0.00004 2.77005 R11 2.07803 0.00043 -0.00017 -0.00015 -0.00032 2.07770 R12 2.71990 -0.00277 0.00147 0.00110 0.00257 2.72247 R13 2.91091 0.00054 0.00068 -0.00005 0.00063 2.91154 R14 2.07044 0.00059 -0.00021 -0.00043 -0.00065 2.06979 R15 1.86142 -0.00291 0.00334 -0.00014 0.00320 1.86462 R16 2.72874 0.00037 0.00015 -0.00087 -0.00084 2.72791 R17 2.93780 -0.00067 0.00292 0.00220 0.00505 2.94285 R18 2.07209 -0.00088 0.00075 -0.00017 0.00058 2.07268 R19 2.91571 -0.00015 -0.00013 0.00015 0.00002 2.91573 R20 2.08495 0.00006 -0.00008 0.00002 -0.00007 2.08488 R21 2.07193 0.00003 -0.00002 -0.00007 -0.00008 2.07185 R22 1.92815 0.00005 0.00001 0.00046 0.00048 1.92863 R23 1.93113 0.00010 -0.00001 0.00007 0.00006 1.93119 R24 2.64700 -0.00206 -0.00021 -0.00008 -0.00029 2.64670 R25 2.77815 -0.00064 -0.00014 0.00006 -0.00008 2.77807 R26 2.07343 -0.00003 0.00027 0.00005 0.00032 2.07376 R27 2.68422 0.00053 -0.00019 -0.00028 -0.00053 2.68369 R28 2.89908 0.00138 -0.00035 0.00087 0.00057 2.89965 R29 2.65580 -0.00043 -0.00016 -0.00033 -0.00049 2.65532 R30 2.09522 0.00033 0.00043 0.00045 0.00088 2.09610 R31 2.67785 0.00238 0.00040 -0.00095 -0.00054 2.67731 R32 2.91052 -0.00006 0.00010 -0.00008 0.00001 2.91053 R33 2.06566 0.00080 -0.00026 -0.00075 -0.00101 2.06465 R34 1.92454 -0.00016 0.00022 0.00013 0.00035 1.92489 R35 1.92928 -0.00014 0.00013 0.00018 0.00032 1.92960 R36 2.94545 0.00075 0.00003 0.00066 0.00075 2.94621 R37 2.89214 0.00081 -0.00013 -0.00040 -0.00053 2.89161 R38 2.07070 0.00012 -0.00024 -0.00007 -0.00031 2.07039 R39 2.88941 -0.00012 0.00105 0.00106 0.00222 2.89164 R40 2.77552 -0.00075 0.00050 -0.00004 0.00045 2.77598 R41 2.06927 -0.00015 -0.00011 -0.00019 -0.00031 2.06897 R42 1.85071 0.00016 0.00016 -0.00017 -0.00001 1.85069 R43 2.70789 -0.00066 -0.00078 0.00005 -0.00074 2.70715 R44 2.88287 0.00125 0.00032 0.00052 0.00085 2.88372 R45 2.67381 -0.00257 0.00090 0.00049 0.00140 2.67521 R46 2.08113 0.00047 -0.00032 -0.00012 -0.00044 2.08069 R47 2.69698 -0.00038 0.00008 -0.00020 -0.00011 2.69686 R48 2.09034 -0.00014 0.00020 0.00023 0.00043 2.09077 R49 2.67625 0.00021 0.00015 -0.00028 -0.00013 2.67612 R50 2.08312 -0.00043 -0.00016 -0.00006 -0.00022 2.08290 R51 2.08874 -0.00021 -0.00022 0.00002 -0.00020 2.08854 R52 1.92357 0.00002 -0.00017 0.00010 -0.00008 1.92349 R53 1.93032 -0.00005 -0.00012 -0.00010 -0.00022 1.93011 R54 2.90270 0.00006 -0.00036 0.00066 0.00031 2.90301 R55 2.87700 -0.00049 -0.00072 -0.00111 -0.00183 2.87517 R56 2.07233 -0.00014 0.00015 -0.00028 -0.00013 2.07220 R57 2.89773 0.00069 0.00072 0.00121 0.00191 2.89964 R58 2.68549 0.00137 -0.00071 -0.00103 -0.00174 2.68375 R59 2.07976 -0.00009 0.00052 0.00010 0.00062 2.08039 R60 1.83192 0.00069 -0.00018 -0.00044 -0.00061 1.83131 R61 1.83232 0.00009 -0.00002 -0.00013 -0.00015 1.83217 R62 1.82994 0.00019 -0.00007 -0.00001 -0.00008 1.82986 R63 2.71835 -0.00088 -0.00037 0.00025 -0.00012 2.71823 R64 2.07950 0.00010 -0.00040 -0.00045 -0.00085 2.07864 R65 2.79071 -0.00109 0.00319 0.00107 0.00426 2.79497 R66 2.08303 -0.00012 -0.00114 -0.00055 -0.00169 2.08134 R67 2.07069 -0.00044 -0.00023 0.00030 0.00008 2.07077 R68 1.84135 -0.00143 0.00036 0.00076 0.00112 1.84247 R69 1.82897 0.00029 -0.00019 -0.00026 -0.00045 1.82851 R70 1.92341 -0.00041 -0.00018 -0.00036 -0.00054 1.92287 R71 1.92547 -0.00047 -0.00017 -0.00043 -0.00060 1.92487 A1 1.91425 -0.00220 -0.00512 -0.00084 -0.00596 1.90829 A2 1.94861 0.00146 0.00225 -0.00061 0.00160 1.95020 A3 1.91879 0.00004 0.00147 0.00150 0.00298 1.92177 A4 1.86551 0.00147 0.00464 -0.00163 0.00305 1.86856 A5 1.91189 0.00024 -0.00136 0.00004 -0.00133 1.91056 A6 1.90388 -0.00098 -0.00187 0.00148 -0.00040 1.90348 A7 1.96349 -0.00235 0.00340 0.00078 0.00411 1.96760 A8 1.88232 0.00305 -0.00085 -0.00479 -0.00563 1.87668 A9 1.84312 0.00140 0.00053 -0.00088 -0.00033 1.84279 A10 1.91068 -0.00002 0.00077 0.00223 0.00304 1.91372 A11 1.91544 0.00030 -0.00215 0.00005 -0.00211 1.91333 A12 1.94841 -0.00240 -0.00166 0.00249 0.00080 1.94922 A13 2.01174 0.00173 -0.00220 0.00100 -0.00120 2.01054 A14 1.90957 -0.00013 -0.00348 -0.00025 -0.00376 1.90581 A15 1.98569 0.00121 0.00178 -0.00055 0.00125 1.98695 A16 1.86881 -0.00015 0.00219 -0.00008 0.00212 1.87093 A17 1.93132 -0.00102 0.00040 0.00156 0.00197 1.93330 A18 1.90279 0.00010 -0.00037 0.00002 -0.00034 1.90245 A19 1.86263 -0.00001 -0.00042 -0.00076 -0.00120 1.86143 A20 1.92397 -0.00310 0.00097 0.00063 0.00164 1.92562 A21 2.01875 0.00065 0.00152 0.00016 0.00158 2.02033 A22 1.85414 0.00115 -0.00095 0.00007 -0.00086 1.85328 A23 1.94518 0.00295 -0.00381 -0.00128 -0.00506 1.94013 A24 1.79952 -0.00018 0.00145 0.00008 0.00151 1.80103 A25 1.90692 -0.00166 0.00099 0.00040 0.00141 1.90833 A26 1.92257 0.00207 -0.00061 0.00262 0.00201 1.92458 A27 1.85609 -0.00016 -0.00072 0.00245 0.00192 1.85801 A28 1.91223 0.00038 0.00252 -0.00038 0.00235 1.91458 A29 1.92199 0.00007 0.00025 -0.00009 0.00007 1.92206 A30 1.92283 -0.00017 -0.00169 0.00017 -0.00214 1.92069 A31 1.89844 0.00073 0.00119 -0.00081 0.00058 1.89902 A32 1.94992 -0.00083 -0.00153 -0.00116 -0.00259 1.94733 A33 1.99703 -0.00043 -0.00051 -0.00108 -0.00162 1.99541 A34 1.89537 -0.00005 -0.00030 0.00037 0.00007 1.89544 A35 1.90556 0.00023 0.00038 0.00061 0.00101 1.90657 A36 1.88739 0.00040 0.00061 0.00049 0.00111 1.88850 A37 1.91810 -0.00008 -0.00038 -0.00055 -0.00091 1.91719 A38 1.85488 -0.00003 0.00025 0.00026 0.00050 1.85538 A39 1.86556 0.00111 -0.00042 0.00169 0.00127 1.86683 A40 1.89239 -0.00016 0.00005 0.00029 0.00034 1.89273 A41 1.82308 -0.00014 -0.00194 0.00006 -0.00188 1.82120 A42 2.08917 -0.00818 -0.00136 -0.00050 -0.00186 2.08732 A43 1.93257 0.00094 0.00238 -0.00126 0.00106 1.93364 A44 1.90973 -0.00095 -0.00093 0.00059 -0.00031 1.90942 A45 1.88425 0.00007 -0.00022 0.00121 0.00100 1.88525 A46 1.98156 -0.00016 0.00020 0.00076 0.00098 1.98253 A47 1.90020 -0.00049 -0.00146 -0.00106 -0.00252 1.89769 A48 1.85144 0.00058 -0.00011 -0.00017 -0.00028 1.85116 A49 2.06538 -0.00043 -0.00730 -0.00556 -0.01362 2.05176 A50 1.90145 0.00109 0.00092 0.00259 0.00309 1.90454 A51 1.96357 -0.00174 0.00058 -0.00054 0.00023 1.96380 A52 1.86273 0.00000 0.00033 0.00192 0.00232 1.86505 A53 1.94597 0.00035 -0.00125 -0.00257 -0.00365 1.94231 A54 1.88406 -0.00070 -0.00148 0.00040 -0.00101 1.88305 A55 1.90261 0.00100 0.00088 -0.00159 -0.00080 1.90182 A56 1.91699 -0.00015 0.00182 0.00032 0.00215 1.91914 A57 1.91228 0.00227 -0.00314 -0.00230 -0.00544 1.90684 A58 1.96155 -0.00130 -0.00075 0.00145 0.00070 1.96224 A59 1.89398 -0.00073 0.00032 -0.00022 0.00008 1.89406 A60 1.85053 -0.00196 0.00001 -0.00001 0.00001 1.85054 A61 1.92663 0.00172 0.00192 0.00080 0.00274 1.92937 A62 1.91032 0.00017 0.00005 0.00033 0.00038 1.91070 A63 1.90612 -0.00014 -0.00092 -0.00025 -0.00117 1.90495 A64 1.84922 0.00028 -0.00041 -0.00010 -0.00051 1.84870 A65 1.95117 0.00081 -0.00521 -0.00231 -0.00771 1.94346 A66 1.97193 -0.00003 0.00232 0.00089 0.00329 1.97522 A67 1.81361 -0.00033 0.00050 0.00019 0.00073 1.81434 A68 1.96450 -0.00095 0.00111 -0.00171 -0.00060 1.96390 A69 1.88237 0.00009 0.00105 0.00118 0.00234 1.88472 A70 1.86961 0.00046 0.00043 0.00221 0.00258 1.87219 A71 1.89949 -0.00051 0.00320 0.00321 0.00629 1.90578 A72 1.90423 0.00051 -0.00076 -0.00350 -0.00417 1.90006 A73 1.89400 -0.00037 -0.00082 -0.00010 -0.00093 1.89306 A74 2.01608 -0.00001 -0.00120 -0.00002 -0.00114 2.01495 A75 1.88312 0.00003 -0.00103 0.00006 -0.00098 1.88214 A76 1.86351 0.00032 0.00051 0.00031 0.00080 1.86431 A77 1.81280 -0.00015 -0.00079 -0.00147 -0.00227 1.81054 A78 1.97808 -0.00120 0.00178 -0.00156 0.00015 1.97822 A79 1.87261 0.00107 0.00013 0.00103 0.00113 1.87374 A80 1.91934 0.00013 0.00026 -0.00144 -0.00115 1.91818 A81 1.87805 -0.00062 0.00140 -0.00111 0.00028 1.87833 A82 1.97855 -0.00066 -0.00076 0.00250 0.00175 1.98029 A83 1.89448 -0.00008 -0.00049 -0.00021 -0.00070 1.89378 A84 1.91768 0.00018 -0.00041 -0.00090 -0.00131 1.91637 A85 1.91478 -0.00017 -0.00097 0.00016 -0.00101 1.91377 A86 1.97378 0.00040 0.00011 0.00033 0.00054 1.97431 A87 1.91203 -0.00025 0.00051 0.00101 0.00152 1.91355 A88 1.86605 -0.00020 -0.00096 0.00037 -0.00052 1.86552 A89 1.88519 0.00019 0.00108 -0.00083 0.00031 1.88550 A90 1.90963 0.00004 0.00025 -0.00111 -0.00090 1.90873 A91 1.88706 0.00010 -0.00012 0.00093 0.00081 1.88787 A92 1.92270 0.00024 0.00128 -0.00005 0.00122 1.92392 A93 1.89157 -0.00033 -0.00038 -0.00098 -0.00135 1.89022 A94 1.94551 0.00005 -0.00031 0.00046 0.00015 1.94566 A95 1.94586 0.00013 0.00030 0.00049 0.00079 1.94665 A96 1.87070 -0.00020 -0.00074 -0.00092 -0.00166 1.86904 A97 1.90532 0.00071 0.00017 0.00257 0.00274 1.90806 A98 1.92377 -0.00082 0.00031 -0.00095 -0.00065 1.92312 A99 1.85130 0.00020 0.00014 0.00057 0.00071 1.85201 A100 1.87136 0.00136 -0.00426 -0.00089 -0.00521 1.86616 A101 1.85578 -0.00313 0.00226 0.00030 0.00260 1.85839 A102 1.91076 0.00081 -0.00070 -0.00175 -0.00246 1.90830 A103 2.02532 0.00237 0.00434 0.00443 0.00877 2.03409 A104 1.90746 -0.00131 0.00182 0.00039 0.00222 1.90967 A105 1.89056 -0.00013 -0.00364 -0.00275 -0.00640 1.88416 A106 1.93707 -0.00105 0.00350 0.00146 0.00491 1.94198 A107 1.90360 0.00013 -0.00195 0.00012 -0.00183 1.90177 A108 1.86975 0.00057 0.00046 0.00068 0.00116 1.87092 A109 1.94197 0.00025 0.00029 -0.00056 -0.00024 1.94173 A110 1.88650 0.00058 -0.00288 -0.00151 -0.00440 1.88211 A111 1.92361 -0.00048 0.00061 -0.00015 0.00045 1.92406 A112 1.87651 -0.00131 0.00035 0.00081 0.00116 1.87767 A113 1.89146 -0.00008 -0.00037 -0.00075 -0.00112 1.89034 A114 1.88998 -0.00027 0.00003 0.00022 0.00025 1.89023 A115 1.91265 -0.00037 -0.00418 -0.00052 -0.00474 1.90791 A116 1.98265 -0.00011 0.00174 0.00098 0.00271 1.98537 A117 1.91176 -0.00063 -0.00031 -0.00148 -0.00177 1.90999 A118 1.84026 0.00076 -0.00062 -0.00008 -0.00066 1.83961 A119 1.89578 0.00035 0.00236 0.00153 0.00388 1.89966 A120 1.91801 0.00008 0.00104 -0.00031 0.00071 1.91872 A121 1.91554 -0.00376 -0.00024 -0.00320 -0.00345 1.91209 A122 1.90115 0.00186 0.00020 0.00066 0.00084 1.90200 A123 1.89981 0.00039 0.00251 0.00074 0.00324 1.90305 A124 1.97247 0.00111 -0.00305 0.00004 -0.00301 1.96946 A125 1.89173 0.00098 0.00009 0.00121 0.00130 1.89303 A126 1.88171 -0.00054 0.00074 0.00066 0.00139 1.88310 A127 1.82392 0.00209 -0.00098 -0.00029 -0.00127 1.82265 A128 1.89419 -0.00080 0.00032 0.00050 0.00082 1.89501 A129 1.92758 0.00040 0.00046 0.00021 0.00066 1.92824 A130 1.91979 0.00088 0.00015 0.00196 0.00211 1.92189 A131 1.85710 0.00004 0.00061 0.00060 0.00121 1.85831 D1 -2.99179 -0.00049 0.00211 0.00361 0.00574 -2.98605 D2 1.18255 -0.00106 -0.00038 0.00357 0.00320 1.18575 D3 -0.90274 -0.00054 0.00171 0.00355 0.00526 -0.89749 D4 -0.92736 0.00082 0.00598 0.00067 0.00667 -0.92069 D5 -3.03621 0.00025 0.00349 0.00062 0.00413 -3.03208 D6 1.16168 0.00077 0.00558 0.00060 0.00619 1.16787 D7 1.18814 0.00059 0.00611 0.00316 0.00928 1.19742 D8 -0.92071 0.00001 0.00362 0.00311 0.00674 -0.91397 D9 -3.00600 0.00053 0.00571 0.00309 0.00879 -2.99720 D10 -1.73310 0.00049 -0.02253 0.00799 -0.01458 -1.74767 D11 2.43481 -0.00090 -0.02513 0.01019 -0.01492 2.41989 D12 0.37434 -0.00069 -0.02480 0.00933 -0.01545 0.35889 D13 1.00999 0.00052 0.00314 0.00164 0.00477 1.01476 D14 -3.10329 -0.00004 0.00227 0.00310 0.00536 -3.09794 D15 -1.04980 0.00055 0.00420 0.00180 0.00600 -1.04380 D16 3.10334 -0.00040 0.00111 -0.00078 0.00034 3.10367 D17 -1.00995 -0.00095 0.00024 0.00068 0.00092 -1.00903 D18 1.04355 -0.00037 0.00217 -0.00062 0.00156 1.04511 D19 -1.11415 0.00019 0.00109 -0.00085 0.00025 -1.11390 D20 1.05575 -0.00037 0.00022 0.00061 0.00083 1.05659 D21 3.10924 0.00022 0.00215 -0.00069 0.00148 3.11072 D22 3.04566 0.00072 -0.01859 -0.00207 -0.02067 3.02498 D23 0.81936 -0.00116 -0.01543 -0.00099 -0.01643 0.80292 D24 -1.29952 -0.00031 -0.01695 -0.00165 -0.01861 -1.31813 D25 -1.14504 0.00304 -0.01696 -0.00608 -0.02304 -1.16807 D26 2.91185 0.00116 -0.01380 -0.00500 -0.01880 2.89305 D27 0.79298 0.00201 -0.01532 -0.00566 -0.02097 0.77200 D28 0.99911 0.00023 -0.01995 -0.00148 -0.02142 0.97768 D29 -1.22720 -0.00165 -0.01678 -0.00040 -0.01718 -1.24438 D30 2.93712 -0.00080 -0.01831 -0.00107 -0.01936 2.91776 D31 -2.40581 -0.00153 0.01470 0.03056 0.04523 -2.36059 D32 1.73580 -0.00056 0.01061 0.03124 0.04188 1.77769 D33 -0.38862 0.00066 0.01391 0.02801 0.04193 -0.34670 D34 -1.27882 -0.00136 -0.01227 -0.01209 -0.02463 -1.30346 D35 2.92655 -0.00128 -0.01120 -0.01349 -0.02445 2.90211 D36 0.77518 -0.00055 -0.01114 -0.01171 -0.02282 0.75237 D37 -1.00067 0.00016 -0.00594 -0.00359 -0.00951 -1.01018 D38 1.10944 0.00034 -0.00571 -0.00340 -0.00911 1.10032 D39 3.12488 0.00039 -0.00537 -0.00257 -0.00794 3.11694 D40 3.08116 -0.00058 -0.00599 -0.00382 -0.00980 3.07137 D41 -1.09191 -0.00039 -0.00576 -0.00363 -0.00940 -1.10131 D42 0.92353 -0.00034 -0.00542 -0.00280 -0.00822 0.91531 D43 1.03776 -0.00004 -0.00548 -0.00381 -0.00928 1.02848 D44 -3.13532 0.00015 -0.00525 -0.00362 -0.00888 3.13898 D45 -1.11987 0.00020 -0.00491 -0.00279 -0.00770 -1.12758 D46 0.79951 0.00056 0.00483 0.00358 0.00843 0.80793 D47 -1.15689 0.00026 0.00724 0.00257 0.00982 -1.14707 D48 2.95765 0.00050 0.00187 0.00407 0.00592 2.96356 D49 1.00125 0.00020 0.00428 0.00305 0.00731 1.00856 D50 -1.25756 0.00006 0.00138 0.00449 0.00588 -1.25167 D51 3.06923 -0.00024 0.00380 0.00347 0.00727 3.07651 D52 -0.99477 -0.00032 -0.00445 -0.00914 -0.01355 -1.00831 D53 1.27158 0.00040 -0.00469 -0.00944 -0.01417 1.25741 D54 -2.96808 -0.00028 -0.00448 -0.00952 -0.01400 -2.98209 D55 -0.77080 -0.00075 0.01166 -0.00010 0.01158 -0.75922 D56 -2.96784 -0.00053 0.01040 -0.00061 0.00979 -2.95805 D57 1.30779 -0.00076 0.01113 -0.00138 0.00975 1.31754 D58 -2.98648 0.00038 0.01242 0.00003 0.01247 -2.97402 D59 1.09966 0.00060 0.01116 -0.00048 0.01068 1.11034 D60 -0.90789 0.00037 0.01189 -0.00125 0.01064 -0.89726 D61 1.31949 -0.00006 0.01220 0.00040 0.01260 1.33209 D62 -0.87756 0.00016 0.01093 -0.00010 0.01082 -0.86674 D63 -2.88511 -0.00007 0.01166 -0.00087 0.01078 -2.87433 D64 -2.75127 0.00015 -0.03324 -0.02516 -0.05832 -2.80959 D65 -0.68042 0.00043 -0.03156 -0.02410 -0.05555 -0.73597 D66 1.46235 -0.00022 -0.03376 -0.02597 -0.05975 1.40260 D67 1.62065 -0.00001 0.02409 0.02555 0.04966 1.67031 D68 -0.54641 -0.00005 0.02463 0.02733 0.05194 -0.49447 D69 -2.63239 -0.00027 0.02300 0.02835 0.05128 -2.58111 D70 -0.41548 0.00006 0.02446 0.02270 0.04719 -0.36829 D71 -2.58255 0.00002 0.02500 0.02448 0.04947 -2.53308 D72 1.61466 -0.00020 0.02337 0.02550 0.04881 1.66348 D73 -2.52774 -0.00021 0.02513 0.02439 0.04964 -2.47810 D74 1.58838 -0.00025 0.02567 0.02616 0.05192 1.64030 D75 -0.49759 -0.00047 0.02404 0.02719 0.05126 -0.44633 D76 0.87309 0.00043 0.00023 0.00232 0.00252 0.87561 D77 3.02933 -0.00021 0.00098 0.00269 0.00366 3.03299 D78 -1.19585 0.00009 -0.00002 0.00224 0.00221 -1.19363 D79 -1.24142 0.00050 0.00051 0.00220 0.00269 -1.23873 D80 0.91482 -0.00014 0.00126 0.00257 0.00383 0.91865 D81 2.97283 0.00016 0.00026 0.00211 0.00238 2.97521 D82 3.02398 0.00036 0.00007 0.00191 0.00196 3.02594 D83 -1.10297 -0.00028 0.00082 0.00228 0.00310 -1.09986 D84 0.95505 0.00002 -0.00018 0.00183 0.00165 0.95670 D85 1.77219 -0.00729 -0.00956 -0.02100 -0.03054 1.74164 D86 -2.43211 -0.00689 -0.00997 -0.02248 -0.03247 -2.46458 D87 -0.28341 -0.00394 -0.01030 -0.02211 -0.03240 -0.31581 D88 -2.83578 0.00032 -0.00842 -0.00548 -0.01391 -2.84969 D89 1.43017 -0.00002 -0.00744 -0.00540 -0.01285 1.41732 D90 1.27874 -0.00006 -0.01095 -0.00483 -0.01577 1.26297 D91 -0.73849 -0.00041 -0.00998 -0.00476 -0.01472 -0.75320 D92 -0.80729 0.00025 -0.00919 -0.00386 -0.01304 -0.82033 D93 -2.82452 -0.00010 -0.00821 -0.00378 -0.01199 -2.83651 D94 1.02444 -0.00029 0.02291 0.01370 0.03638 1.06082 D95 -1.21300 0.00035 0.02388 0.01727 0.04101 -1.17199 D96 3.04992 0.00002 0.02197 0.01410 0.03592 3.08584 D97 1.16899 -0.00015 -0.01087 -0.01371 -0.02471 1.14428 D98 -2.90023 -0.00016 -0.01071 -0.01392 -0.02469 -2.92492 D99 -0.87599 0.00030 -0.01096 -0.01549 -0.02650 -0.90249 D100 -2.93677 -0.00135 -0.01034 -0.01431 -0.02473 -2.96150 D101 -0.72280 -0.00136 -0.01017 -0.01452 -0.02471 -0.74751 D102 1.30143 -0.00090 -0.01042 -0.01609 -0.02652 1.27491 D103 -0.84746 -0.00036 -0.01096 -0.01754 -0.02852 -0.87598 D104 1.36651 -0.00037 -0.01079 -0.01775 -0.02850 1.33801 D105 -2.89244 0.00009 -0.01104 -0.01933 -0.03031 -2.92275 D106 2.57413 -0.00025 0.01663 0.01330 0.02978 2.60391 D107 0.43189 -0.00066 0.01593 0.01221 0.02829 0.46018 D108 -1.64642 -0.00065 0.01797 0.01432 0.03228 -1.61414 D109 0.91456 0.00259 -0.00250 -0.00614 -0.00863 0.90593 D110 -1.17553 0.00036 0.00005 -0.00341 -0.00332 -1.17885 D111 3.03795 -0.00023 -0.00237 -0.00423 -0.00657 3.03138 D112 -1.05628 0.00004 -0.01020 -0.00059 -0.01080 -1.06708 D113 1.10290 -0.00001 -0.01090 0.00226 -0.00863 1.09426 D114 -3.09190 -0.00009 -0.01041 -0.00031 -0.01071 -3.10261 D115 1.03674 0.00076 -0.00965 -0.00169 -0.01134 1.02540 D116 -3.08727 0.00071 -0.01035 0.00116 -0.00918 -3.09645 D117 -0.99888 0.00063 -0.00985 -0.00141 -0.01125 -1.01014 D118 3.05770 -0.00106 -0.00839 -0.00139 -0.00978 3.04792 D119 -1.06631 -0.00111 -0.00909 0.00147 -0.00762 -1.07393 D120 1.02207 -0.00119 -0.00860 -0.00110 -0.00969 1.01239 D121 -0.18683 0.00018 -0.00704 -0.00286 -0.00990 -0.19672 D122 1.89459 0.00006 -0.00885 -0.00207 -0.01091 1.88368 D123 -2.25350 0.00020 -0.00808 -0.00254 -0.01059 -2.26408 D124 2.05456 0.00002 -0.00735 -0.00503 -0.01239 2.04217 D125 -2.14721 -0.00009 -0.00916 -0.00424 -0.01340 -2.16062 D126 -0.01211 0.00005 -0.00839 -0.00471 -0.01308 -0.02519 D127 -2.17003 0.00009 -0.00550 -0.00255 -0.00806 -2.17809 D128 -0.08862 -0.00002 -0.00731 -0.00176 -0.00907 -0.09769 D129 2.04649 0.00012 -0.00654 -0.00224 -0.00875 2.03773 D130 -1.05106 0.00012 0.00637 0.00489 0.01116 -1.03990 D131 1.07882 0.00040 0.00670 0.00602 0.01262 1.09144 D132 3.12045 0.00010 0.00630 0.00432 0.01052 3.13097 D133 3.00164 -0.00016 0.01063 0.00879 0.01952 3.02116 D134 -1.15166 0.00012 0.01096 0.00991 0.02098 -1.13068 D135 0.88996 -0.00018 0.01056 0.00821 0.01888 0.90885 D136 0.93554 -0.00002 0.00844 0.00691 0.01534 0.95088 D137 3.06542 0.00026 0.00877 0.00804 0.01680 3.08221 D138 -1.17614 -0.00004 0.00837 0.00634 0.01470 -1.16144 D139 -0.83439 0.00063 0.00095 0.00236 0.00344 -0.83095 D140 -2.98081 0.00038 0.00200 0.00164 0.00372 -2.97709 D141 1.24882 0.00034 0.00165 0.00318 0.00489 1.25371 D142 -2.98269 0.00037 0.00028 0.00445 0.00479 -2.97791 D143 1.15408 0.00011 0.00133 0.00373 0.00506 1.15913 D144 -0.89948 0.00007 0.00098 0.00526 0.00623 -0.89325 D145 1.21750 -0.00006 0.00115 0.00402 0.00521 1.22271 D146 -0.92891 -0.00032 0.00219 0.00330 0.00548 -0.92343 D147 -2.98247 -0.00035 0.00185 0.00483 0.00665 -2.97582 D148 2.93509 -0.00018 -0.00637 -0.00596 -0.01231 2.92278 D149 -1.32126 0.00002 -0.00592 -0.00432 -0.01022 -1.33149 D150 -1.20230 -0.00045 -0.00361 -0.00449 -0.00812 -1.21042 D151 0.82454 -0.00025 -0.00316 -0.00286 -0.00604 0.81850 D152 0.89144 -0.00019 -0.00529 -0.00421 -0.00950 0.88194 D153 2.91827 0.00001 -0.00485 -0.00257 -0.00742 2.91086 D154 1.13492 0.00060 0.00894 0.00520 0.01415 1.14907 D155 -2.97126 0.00239 0.01299 0.01015 0.02315 -2.94811 D156 -0.93251 0.00095 0.00959 0.00619 0.01579 -0.91672 D157 -0.96585 -0.00051 0.00410 0.00480 0.00893 -0.95693 D158 -3.11139 -0.00021 0.00275 0.00446 0.00723 -3.10417 D159 1.08994 -0.00004 0.00283 0.00419 0.00703 1.09697 D160 -3.08833 -0.00099 0.00417 0.00431 0.00849 -3.07984 D161 1.04932 -0.00070 0.00281 0.00397 0.00679 1.05610 D162 -1.03254 -0.00053 0.00289 0.00370 0.00659 -1.02595 D163 1.05893 -0.00072 0.00556 0.00393 0.00949 1.06842 D164 -1.08661 -0.00042 0.00420 0.00359 0.00779 -1.07882 D165 3.11472 -0.00025 0.00428 0.00332 0.00760 3.12232 D166 -2.55384 -0.00100 0.00523 0.00046 0.00570 -2.54814 D167 -0.45774 0.00002 0.00507 0.00244 0.00750 -0.45024 D168 1.66526 -0.00042 0.00361 0.00324 0.00685 1.67211 D169 1.11949 0.00003 0.00213 -0.00017 0.00202 1.12150 D170 -3.05441 -0.00008 0.00033 0.00047 0.00073 -3.05368 D171 -1.01696 0.00005 0.00122 -0.00088 0.00035 -1.01661 D172 2.93896 0.00030 -0.00848 -0.00638 -0.01486 2.92410 D173 0.82316 -0.00011 -0.00979 -0.00721 -0.01701 0.80615 D174 -1.26664 0.00003 -0.00884 -0.00669 -0.01553 -1.28217 D175 -0.98799 -0.00110 -0.00797 -0.00124 -0.00919 -0.99717 D176 -3.04106 -0.00174 -0.00545 -0.00141 -0.00684 -3.04790 D177 1.09015 -0.00128 -0.00780 -0.00058 -0.00836 1.08179 D178 -3.05837 0.00042 -0.01045 -0.00373 -0.01415 -3.07252 D179 1.17175 -0.00022 -0.00793 -0.00390 -0.01181 1.15994 D180 -0.98022 0.00024 -0.01028 -0.00307 -0.01333 -0.99356 D181 1.08157 -0.00008 -0.01023 -0.00363 -0.01386 1.06771 D182 -0.97149 -0.00072 -0.00771 -0.00380 -0.01151 -0.98301 D183 -3.12347 -0.00026 -0.01006 -0.00297 -0.01304 -3.13651 D184 1.31133 -0.00145 0.01072 -0.02527 -0.01456 1.29677 D185 -2.80391 -0.00129 0.00687 -0.02689 -0.02002 -2.82393 D186 -0.75644 -0.00067 0.00926 -0.02531 -0.01605 -0.77248 D187 -2.89295 -0.00054 0.00956 -0.02349 -0.01391 -2.90687 D188 -0.72501 -0.00038 0.00572 -0.02510 -0.01938 -0.74438 D189 1.32246 0.00024 0.00811 -0.02353 -0.01540 1.30706 D190 -0.74087 -0.00068 0.01217 -0.02200 -0.00984 -0.75071 D191 1.42708 -0.00052 0.00832 -0.02361 -0.01530 1.41177 D192 -2.80864 0.00009 0.01072 -0.02204 -0.01133 -2.81996 D193 0.96379 -0.00059 0.00440 -0.00357 0.00083 0.96461 D194 3.10393 -0.00048 0.00378 -0.00272 0.00106 3.10499 D195 -1.12418 0.00018 0.00582 -0.00238 0.00345 -1.12074 D196 3.08702 -0.00098 0.00454 -0.00279 0.00174 3.08877 D197 -1.05602 -0.00087 0.00392 -0.00195 0.00197 -1.05405 D198 0.99905 -0.00021 0.00596 -0.00161 0.00436 1.00342 D199 -1.08179 -0.00104 0.00359 -0.00431 -0.00070 -1.08249 D200 1.05835 -0.00093 0.00297 -0.00346 -0.00047 1.05788 D201 3.11343 -0.00027 0.00501 -0.00312 0.00192 3.11534 D202 2.89358 0.00103 0.01832 -0.00119 0.01710 2.91068 D203 0.75097 0.00210 0.01505 -0.00274 0.01232 0.76329 D204 -1.34154 0.00153 0.01807 -0.00039 0.01769 -1.32385 D205 -1.56189 0.00059 -0.01738 -0.01523 -0.03263 -1.59452 D206 2.62671 0.00060 -0.01282 -0.01510 -0.02790 2.59880 D207 0.58667 -0.00025 -0.01577 -0.01669 -0.03245 0.55422 D208 -2.67522 0.00071 0.03453 0.03894 0.07348 -2.60174 D209 1.56328 -0.00011 0.03342 0.03689 0.07031 1.63359 D210 1.48211 0.00027 0.03655 0.04038 0.07693 1.55904 D211 -0.56257 -0.00055 0.03544 0.03833 0.07376 -0.48881 D212 -0.60246 -0.00040 0.03747 0.03871 0.07618 -0.52628 D213 -2.64715 -0.00123 0.03636 0.03666 0.07301 -2.57414 Item Value Threshold Converged? Maximum Force 0.008181 0.002500 NO RMS Force 0.001115 0.001667 YES Maximum Displacement 0.400648 0.010000 NO RMS Displacement 0.071626 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959386 1.207272 -0.042207 2 6 0 -0.385704 0.492590 0.020271 3 8 0 1.909571 0.375678 -0.735197 4 6 0 0.865813 2.529841 -0.820190 5 6 0 -1.519911 1.399195 0.551105 6 8 0 -0.233611 -0.630279 0.873777 7 6 0 2.778730 -0.329537 0.078440 8 6 0 -0.175910 3.433673 -0.153551 9 7 0 2.147331 3.227904 -0.958499 10 8 0 -2.789787 0.727483 0.442748 11 6 0 -1.585521 2.813968 -0.055468 12 8 0 3.739796 0.626036 0.575489 13 6 0 3.501201 -1.429560 -0.754105 14 6 0 -3.230876 0.279769 -0.808891 15 7 0 -2.535347 3.631327 0.713249 16 6 0 4.964340 0.120734 1.087322 17 6 0 4.860448 -0.893659 -1.222859 18 8 0 2.728342 -1.878304 -1.838410 19 8 0 -2.979650 -1.108174 -0.942106 20 6 0 -4.748276 0.515859 -0.926914 21 6 0 5.756612 -0.660704 -0.004624 22 6 0 4.791091 -0.686088 2.375911 23 7 0 5.403547 -1.802142 -2.241493 24 6 0 -3.485890 -1.884121 0.150533 25 6 0 -5.422382 -0.295689 0.175646 26 8 0 -5.027207 1.902019 -0.857269 27 8 0 6.911485 0.038559 -0.467193 28 8 0 4.207440 0.159017 3.350906 29 6 0 -5.017484 -1.774059 0.105359 30 6 0 -2.899653 -3.279687 -0.003112 31 8 0 -6.830014 -0.141737 0.067085 32 8 0 -5.676706 -2.404008 1.217858 33 7 0 -1.471533 -3.261791 0.381196 34 1 0 1.325178 1.413338 0.973125 35 1 0 -0.608333 0.189394 -1.015780 36 1 0 0.528840 2.285248 -1.837767 37 1 0 -1.368867 1.475161 1.633265 38 1 0 -0.656905 -1.425495 0.471210 39 1 0 2.235084 -0.759141 0.928668 40 1 0 0.167303 3.672668 0.867377 41 1 0 -0.225101 4.386987 -0.692825 42 1 0 2.836460 2.531406 -1.244138 43 1 0 2.456133 3.523877 -0.030379 44 1 0 -2.005000 2.730850 -1.066103 45 1 0 3.688712 -2.280908 -0.068257 46 1 0 -2.702375 0.762581 -1.634288 47 1 0 -2.791822 4.454367 0.170673 48 1 0 -2.072105 3.982421 1.552764 49 1 0 5.535833 1.020336 1.341220 50 1 0 4.702049 0.072748 -1.712411 51 1 0 3.394560 -2.125280 -2.512409 52 1 0 -5.072596 0.118649 -1.901266 53 1 0 6.059899 -1.648309 0.391290 54 1 0 4.168037 -1.575649 2.187814 55 1 0 5.785432 -1.047676 2.695322 56 1 0 6.192359 -1.355789 -2.704742 57 1 0 5.774136 -2.645383 -1.800132 58 1 0 -3.117993 -1.465003 1.094694 59 1 0 -5.068444 0.105502 1.137800 60 1 0 -5.878079 2.007071 -0.405482 61 1 0 7.531014 0.126841 0.273348 62 1 0 3.915833 -0.389648 4.093585 63 1 0 -5.387261 -2.199147 -0.839363 64 1 0 -3.494942 -3.986227 0.596483 65 1 0 -2.972668 -3.584422 -1.053156 66 1 0 -7.195741 -0.837875 0.643498 67 1 0 -5.879896 -3.319089 0.977850 68 1 0 -0.950576 -3.954142 -0.152323 69 1 0 -1.369505 -3.516431 1.362160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2260463 0.0626385 0.0558485 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4032.2194739271 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90921945 A.U. after 11 cycles Convg = 0.4431D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007105588 RMS 0.001071278 Step number 43 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 3.37D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00161 0.00251 0.00265 0.00310 0.00400 Eigenvalues --- 0.00443 0.00511 0.00572 0.00631 0.00700 Eigenvalues --- 0.00745 0.00769 0.00815 0.00904 0.01007 Eigenvalues --- 0.01087 0.01126 0.01289 0.01301 0.01370 Eigenvalues --- 0.01427 0.01526 0.01816 0.01899 0.02066 Eigenvalues --- 0.02475 0.02928 0.03011 0.03106 0.03424 Eigenvalues --- 0.03651 0.03712 0.03949 0.04135 0.04169 Eigenvalues --- 0.04300 0.04324 0.04374 0.04430 0.04490 Eigenvalues --- 0.04512 0.04607 0.04680 0.04697 0.04795 Eigenvalues --- 0.04828 0.04881 0.04919 0.04947 0.05065 Eigenvalues --- 0.05140 0.05215 0.05231 0.05295 0.05310 Eigenvalues --- 0.05386 0.05529 0.05640 0.05692 0.05717 Eigenvalues --- 0.05843 0.05881 0.05952 0.06041 0.06370 Eigenvalues --- 0.06422 0.06640 0.06718 0.06840 0.06981 Eigenvalues --- 0.07068 0.07239 0.07282 0.07517 0.07778 Eigenvalues --- 0.08453 0.08531 0.08599 0.08914 0.08995 Eigenvalues --- 0.09293 0.09826 0.10173 0.10486 0.10784 Eigenvalues --- 0.11109 0.11963 0.12203 0.12240 0.12833 Eigenvalues --- 0.12941 0.13748 0.14819 0.15196 0.15672 Eigenvalues --- 0.15886 0.15975 0.15986 0.15997 0.16001 Eigenvalues --- 0.16018 0.16032 0.16036 0.16062 0.16156 Eigenvalues --- 0.16176 0.16200 0.16272 0.16381 0.16714 Eigenvalues --- 0.17003 0.17549 0.17771 0.18092 0.18753 Eigenvalues --- 0.19088 0.19426 0.19634 0.19958 0.20224 Eigenvalues --- 0.20485 0.21043 0.21698 0.22150 0.22827 Eigenvalues --- 0.24430 0.25405 0.25582 0.25995 0.26430 Eigenvalues --- 0.26516 0.26927 0.27020 0.27112 0.27202 Eigenvalues --- 0.27348 0.27691 0.27814 0.28264 0.28767 Eigenvalues --- 0.29567 0.31728 0.32621 0.33432 0.34002 Eigenvalues --- 0.34169 0.34189 0.34233 0.34290 0.34308 Eigenvalues --- 0.34327 0.34354 0.34396 0.34423 0.34439 Eigenvalues --- 0.34461 0.34525 0.34546 0.34590 0.34650 Eigenvalues --- 0.34714 0.34770 0.35187 0.35279 0.35488 Eigenvalues --- 0.35651 0.35914 0.36257 0.36367 0.36828 Eigenvalues --- 0.37433 0.37991 0.38720 0.39022 0.40156 Eigenvalues --- 0.40973 0.41195 0.41675 0.41869 0.42101 Eigenvalues --- 0.42793 0.43343 0.43763 0.43918 0.43940 Eigenvalues --- 0.44035 0.44062 0.44087 0.44155 0.44211 Eigenvalues --- 0.44317 0.49891 0.50694 0.51394 0.51478 Eigenvalues --- 0.51486 0.51641 0.51816 0.54042 0.58121 Eigenvalues --- 12.556211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.931 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.20604 -0.20604 Cosine: 0.931 > 0.500 Length: 1.074 GDIIS step was calculated using 2 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.03398233 RMS(Int)= 0.00028084 Iteration 2 RMS(Cart)= 0.00045993 RMS(Int)= 0.00001327 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001327 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88079 0.00472 -0.00071 0.00277 0.00206 2.88285 R2 2.72189 -0.00066 0.00045 0.00041 0.00086 2.72274 R3 2.90502 0.00078 -0.00048 0.00070 0.00022 2.90524 R4 2.07626 -0.00023 0.00005 -0.00035 -0.00029 2.07597 R5 2.92153 0.00095 0.00028 -0.00041 -0.00013 2.92140 R6 2.68077 0.00265 -0.00018 0.00044 0.00026 2.68104 R7 2.08290 -0.00239 0.00024 -0.00020 0.00004 2.08293 R8 2.61491 0.00126 -0.00091 -0.00017 -0.00108 2.61384 R9 2.89474 -0.00081 0.00023 -0.00110 -0.00087 2.89387 R10 2.77005 0.00038 -0.00001 -0.00018 -0.00019 2.76986 R11 2.07770 0.00052 -0.00007 0.00016 0.00009 2.07779 R12 2.72247 -0.00231 0.00053 -0.00004 0.00049 2.72295 R13 2.91154 0.00101 0.00013 0.00025 0.00038 2.91192 R14 2.06979 0.00072 -0.00013 0.00021 0.00008 2.06987 R15 1.86462 -0.00202 0.00066 0.00073 0.00139 1.86601 R16 2.72791 0.00031 -0.00017 0.00069 0.00049 2.72840 R17 2.94285 -0.00080 0.00104 -0.00002 0.00100 2.94385 R18 2.07268 -0.00100 0.00012 -0.00002 0.00010 2.07277 R19 2.91573 -0.00001 0.00000 0.00026 0.00026 2.91599 R20 2.08488 0.00008 -0.00001 -0.00007 -0.00008 2.08480 R21 2.07185 0.00007 -0.00002 0.00005 0.00004 2.07189 R22 1.92863 -0.00010 0.00010 -0.00016 -0.00006 1.92857 R23 1.93119 0.00009 0.00001 0.00002 0.00003 1.93123 R24 2.64670 -0.00177 -0.00006 -0.00033 -0.00039 2.64631 R25 2.77807 -0.00070 -0.00002 -0.00011 -0.00013 2.77794 R26 2.07376 -0.00022 0.00007 -0.00003 0.00003 2.07379 R27 2.68369 0.00060 -0.00011 0.00072 0.00060 2.68429 R28 2.89965 0.00156 0.00012 0.00016 0.00028 2.89993 R29 2.65532 0.00007 -0.00010 0.00112 0.00102 2.65634 R30 2.09610 0.00024 0.00018 -0.00048 -0.00030 2.09579 R31 2.67731 0.00369 -0.00011 0.00110 0.00099 2.67830 R32 2.91053 0.00054 0.00000 0.00141 0.00141 2.91194 R33 2.06465 0.00114 -0.00021 0.00025 0.00004 2.06469 R34 1.92489 -0.00022 0.00007 -0.00002 0.00006 1.92495 R35 1.92960 -0.00023 0.00007 -0.00002 0.00005 1.92965 R36 2.94621 0.00050 0.00016 -0.00025 -0.00008 2.94613 R37 2.89161 0.00082 -0.00011 0.00011 0.00000 2.89162 R38 2.07039 0.00022 -0.00006 0.00025 0.00019 2.07058 R39 2.89164 -0.00030 0.00046 0.00011 0.00059 2.89222 R40 2.77598 -0.00073 0.00009 0.00057 0.00066 2.77664 R41 2.06897 -0.00009 -0.00006 -0.00010 -0.00017 2.06880 R42 1.85069 0.00022 -0.00000 -0.00010 -0.00010 1.85059 R43 2.70715 -0.00012 -0.00015 -0.00133 -0.00148 2.70567 R44 2.88372 0.00120 0.00018 -0.00007 0.00010 2.88382 R45 2.67521 -0.00322 0.00029 -0.00046 -0.00018 2.67503 R46 2.08069 0.00063 -0.00009 0.00004 -0.00005 2.08064 R47 2.69686 -0.00037 -0.00002 0.00017 0.00014 2.69701 R48 2.09077 -0.00018 0.00009 0.00000 0.00009 2.09086 R49 2.67612 0.00022 -0.00003 0.00017 0.00014 2.67627 R50 2.08290 -0.00049 -0.00005 -0.00060 -0.00064 2.08226 R51 2.08854 -0.00018 -0.00004 0.00003 -0.00002 2.08852 R52 1.92349 0.00002 -0.00002 0.00004 0.00003 1.92352 R53 1.93011 -0.00005 -0.00004 -0.00003 -0.00007 1.93003 R54 2.90301 -0.00068 0.00006 -0.00124 -0.00118 2.90183 R55 2.87517 0.00071 -0.00038 0.00058 0.00020 2.87537 R56 2.07220 -0.00019 -0.00003 -0.00012 -0.00014 2.07206 R57 2.89964 0.00055 0.00039 -0.00090 -0.00050 2.89914 R58 2.68375 0.00196 -0.00036 0.00051 0.00016 2.68391 R59 2.08039 -0.00016 0.00013 -0.00020 -0.00007 2.08032 R60 1.83131 0.00093 -0.00013 -0.00007 -0.00019 1.83111 R61 1.83217 0.00016 -0.00003 0.00008 0.00005 1.83222 R62 1.82986 0.00022 -0.00002 0.00003 0.00001 1.82987 R63 2.71823 -0.00065 -0.00002 0.00152 0.00149 2.71972 R64 2.07864 0.00022 -0.00018 -0.00004 -0.00022 2.07843 R65 2.79497 -0.00109 0.00088 0.00159 0.00247 2.79744 R66 2.08134 -0.00024 -0.00035 -0.00072 -0.00107 2.08027 R67 2.07077 -0.00043 0.00002 0.00020 0.00021 2.07098 R68 1.84247 -0.00192 0.00023 -0.00013 0.00010 1.84258 R69 1.82851 0.00042 -0.00009 0.00005 -0.00005 1.82847 R70 1.92287 -0.00031 -0.00011 0.00008 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0.46018 -0.00066 0.00583 0.00244 0.00830 0.46848 D108 -1.61414 -0.00062 0.00665 0.00204 0.00869 -1.60545 D109 0.90593 0.00287 -0.00178 -0.00100 -0.00278 0.90315 D110 -1.17885 0.00047 -0.00068 0.00261 0.00193 -1.17692 D111 3.03138 0.00041 -0.00135 0.00206 0.00071 3.03209 D112 -1.06708 -0.00040 -0.00222 -0.00023 -0.00246 -1.06954 D113 1.09426 -0.00063 -0.00178 -0.00201 -0.00379 1.09048 D114 -3.10261 -0.00060 -0.00221 -0.00066 -0.00286 -3.10547 D115 1.02540 0.00117 -0.00234 0.00102 -0.00132 1.02408 D116 -3.09645 0.00094 -0.00189 -0.00075 -0.00264 -3.09909 D117 -1.01014 0.00097 -0.00232 0.00059 -0.00172 -1.01186 D118 3.04792 -0.00095 -0.00201 0.00131 -0.00070 3.04722 D119 -1.07393 -0.00118 -0.00157 -0.00046 -0.00203 -1.07596 D120 1.01239 -0.00115 -0.00200 0.00089 -0.00111 1.01128 D121 -0.19672 0.00032 -0.00204 0.00085 -0.00119 -0.19791 D122 1.88368 0.00012 -0.00225 -0.00112 -0.00336 1.88032 D123 -2.26408 0.00031 -0.00218 0.00041 -0.00177 -2.26585 D124 2.04217 0.00003 -0.00255 0.00068 -0.00188 2.04028 D125 -2.16062 -0.00017 -0.00276 -0.00129 -0.00406 -2.16467 D126 -0.02519 0.00002 -0.00270 0.00023 -0.00246 -0.02765 D127 -2.17809 0.00005 -0.00166 -0.00072 -0.00238 -2.18048 D128 -0.09769 -0.00014 -0.00187 -0.00269 -0.00456 -0.10225 D129 2.03773 0.00004 -0.00180 -0.00116 -0.00296 2.03477 D130 -1.03990 0.00022 0.00230 0.00742 0.00971 -1.03019 D131 1.09144 0.00044 0.00260 0.00686 0.00944 1.10088 D132 3.13097 0.00019 0.00217 0.00730 0.00945 3.14042 D133 3.02116 -0.00012 0.00402 0.00716 0.01120 3.03237 D134 -1.13068 0.00010 0.00432 0.00660 0.01094 -1.11975 D135 0.90885 -0.00015 0.00389 0.00704 0.01095 0.91980 D136 0.95088 -0.00001 0.00316 0.00609 0.00925 0.96013 D137 3.08221 0.00021 0.00346 0.00553 0.00899 3.09120 D138 -1.16144 -0.00004 0.00303 0.00597 0.00900 -1.15244 D139 -0.83095 0.00061 0.00071 -0.00227 -0.00154 -0.83248 D140 -2.97709 0.00038 0.00077 -0.00139 -0.00061 -2.97770 D141 1.25371 0.00032 0.00101 -0.00180 -0.00078 1.25293 D142 -2.97791 0.00023 0.00099 -0.00472 -0.00373 -2.98164 D143 1.15913 -0.00000 0.00104 -0.00384 -0.00280 1.15633 D144 -0.89325 -0.00006 0.00128 -0.00425 -0.00297 -0.89622 D145 1.22271 -0.00009 0.00107 -0.00358 -0.00250 1.22021 D146 -0.92343 -0.00032 0.00113 -0.00270 -0.00157 -0.92500 D147 -2.97582 -0.00038 0.00137 -0.00311 -0.00174 -2.97756 D148 2.92278 -0.00011 -0.00254 -0.00451 -0.00704 2.91574 D149 -1.33149 0.00003 -0.00211 -0.00489 -0.00699 -1.33848 D150 -1.21042 -0.00038 -0.00167 -0.00248 -0.00416 -1.21458 D151 0.81850 -0.00024 -0.00124 -0.00286 -0.00411 0.81439 D152 0.88194 -0.00014 -0.00196 -0.00391 -0.00587 0.87607 D153 2.91086 0.00000 -0.00153 -0.00429 -0.00582 2.90504 D154 1.14907 0.00047 0.00292 -0.00265 0.00027 1.14934 D155 -2.94811 0.00038 0.00477 -0.00625 -0.00148 -2.94959 D156 -0.91672 0.00065 0.00325 -0.00362 -0.00037 -0.91708 D157 -0.95693 -0.00096 0.00184 -0.00464 -0.00279 -0.95972 D158 -3.10417 -0.00041 0.00149 -0.00466 -0.00317 -3.10734 D159 1.09697 -0.00025 0.00145 -0.00618 -0.00473 1.09224 D160 -3.07984 -0.00144 0.00175 -0.00379 -0.00204 -3.08188 D161 1.05610 -0.00089 0.00140 -0.00381 -0.00241 1.05369 D162 -1.02595 -0.00073 0.00136 -0.00533 -0.00397 -1.02992 D163 1.06842 -0.00095 0.00196 -0.00416 -0.00220 1.06622 D164 -1.07882 -0.00040 0.00161 -0.00418 -0.00258 -1.08139 D165 3.12232 -0.00024 0.00157 -0.00570 -0.00413 3.11818 D166 -2.54814 -0.00114 0.00118 0.00417 0.00535 -2.54279 D167 -0.45024 0.00021 0.00154 0.00204 0.00358 -0.44667 D168 1.67211 -0.00062 0.00141 0.00255 0.00396 1.67607 D169 1.12150 0.00005 0.00042 0.00086 0.00128 1.12278 D170 -3.05368 -0.00010 0.00015 -0.00111 -0.00097 -3.05465 D171 -1.01661 0.00005 0.00007 -0.00069 -0.00062 -1.01723 D172 2.92410 0.00026 -0.00306 -0.00527 -0.00833 2.91577 D173 0.80615 0.00001 -0.00350 -0.00434 -0.00784 0.79831 D174 -1.28217 0.00003 -0.00320 -0.00543 -0.00863 -1.29080 D175 -0.99717 -0.00091 -0.00189 -0.00206 -0.00395 -1.00112 D176 -3.04790 -0.00185 -0.00141 -0.00283 -0.00424 -3.05213 D177 1.08179 -0.00128 -0.00172 -0.00319 -0.00491 1.07688 D178 -3.07252 0.00068 -0.00292 0.00123 -0.00168 -3.07420 D179 1.15994 -0.00025 -0.00243 0.00046 -0.00197 1.15798 D180 -0.99356 0.00032 -0.00275 0.00011 -0.00264 -0.99619 D181 1.06771 0.00015 -0.00286 -0.00020 -0.00306 1.06466 D182 -0.98301 -0.00079 -0.00237 -0.00097 -0.00334 -0.98635 D183 -3.13651 -0.00022 -0.00269 -0.00133 -0.00401 -3.14052 D184 1.29677 -0.00043 -0.00300 -0.00061 -0.00361 1.29317 D185 -2.82393 -0.00046 -0.00413 -0.00296 -0.00708 -2.83101 D186 -0.77248 -0.00029 -0.00331 -0.00391 -0.00722 -0.77970 D187 -2.90687 -0.00013 -0.00287 -0.00317 -0.00603 -2.91289 D188 -0.74438 -0.00016 -0.00399 -0.00552 -0.00951 -0.75389 D189 1.30706 0.00001 -0.00317 -0.00647 -0.00964 1.29742 D190 -0.75071 -0.00065 -0.00203 -0.00277 -0.00480 -0.75551 D191 1.41177 -0.00068 -0.00315 -0.00512 -0.00828 1.40349 D192 -2.81996 -0.00052 -0.00233 -0.00608 -0.00842 -2.82838 D193 0.96461 -0.00064 0.00017 0.00567 0.00584 0.97045 D194 3.10499 -0.00058 0.00022 0.00501 0.00523 3.11021 D195 -1.12074 0.00006 0.00071 0.00459 0.00530 -1.11544 D196 3.08877 -0.00098 0.00036 0.00682 0.00718 3.09595 D197 -1.05405 -0.00091 0.00041 0.00617 0.00657 -1.04747 D198 1.00342 -0.00028 0.00090 0.00574 0.00664 1.01006 D199 -1.08249 -0.00103 -0.00015 0.00726 0.00712 -1.07537 D200 1.05788 -0.00096 -0.00010 0.00661 0.00651 1.06439 D201 3.11534 -0.00033 0.00039 0.00618 0.00658 3.12192 D202 2.91068 0.00080 0.00352 -0.00204 0.00148 2.91217 D203 0.76329 0.00229 0.00254 -0.00080 0.00174 0.76503 D204 -1.32385 0.00136 0.00364 -0.00086 0.00278 -1.32107 D205 -1.59452 0.00092 -0.00672 -0.00727 -0.01399 -1.60851 D206 2.59880 0.00031 -0.00575 -0.00745 -0.01319 2.58561 D207 0.55422 -0.00013 -0.00669 -0.00589 -0.01258 0.54164 D208 -2.60174 0.00064 0.01514 0.03128 0.04642 -2.55532 D209 1.63359 -0.00003 0.01449 0.02946 0.04394 1.67754 D210 1.55904 -0.00003 0.01585 0.03266 0.04851 1.60755 D211 -0.48881 -0.00070 0.01520 0.03084 0.04604 -0.44278 D212 -0.52628 -0.00008 0.01570 0.03379 0.04949 -0.47679 D213 -2.57414 -0.00075 0.01504 0.03197 0.04702 -2.52712 Item Value Threshold Converged? Maximum Force 0.007106 0.002500 NO RMS Force 0.001071 0.001667 YES Maximum Displacement 0.162366 0.010000 NO RMS Displacement 0.034036 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951906 1.209535 -0.059945 2 6 0 -0.393979 0.495472 0.017307 3 8 0 1.899283 0.367647 -0.745249 4 6 0 0.857434 2.524069 -0.851549 5 6 0 -1.525174 1.409061 0.542357 6 8 0 -0.238864 -0.616161 0.885089 7 6 0 2.770586 -0.325101 0.075803 8 6 0 -0.177441 3.435821 -0.186089 9 7 0 2.139088 3.218430 -1.005293 10 8 0 -2.798987 0.743758 0.437279 11 6 0 -1.587803 2.819809 -0.074329 12 8 0 3.728674 0.638155 0.564455 13 6 0 3.498225 -1.432854 -0.742871 14 6 0 -3.243743 0.292033 -0.811386 15 7 0 -2.532750 3.645982 0.690842 16 6 0 4.944622 0.134838 1.099113 17 6 0 4.864358 -0.904018 -1.199980 18 8 0 2.735516 -1.884607 -1.833795 19 8 0 -2.973098 -1.091739 -0.955102 20 6 0 -4.766792 0.505817 -0.906722 21 6 0 5.748022 -0.660759 0.025740 22 6 0 4.750938 -0.657673 2.393663 23 7 0 5.416836 -1.821322 -2.206094 24 6 0 -3.453228 -1.881633 0.138302 25 6 0 -5.411167 -0.323247 0.200649 26 8 0 -5.066370 1.886770 -0.822756 27 8 0 6.909021 0.030991 -0.433007 28 8 0 4.144198 0.196213 3.346777 29 6 0 -4.986103 -1.794623 0.111114 30 6 0 -2.848286 -3.267177 -0.033511 31 8 0 -6.822721 -0.189290 0.118677 32 8 0 -5.622823 -2.446370 1.225186 33 7 0 -1.412967 -3.230841 0.326974 34 1 0 1.321293 1.425666 0.951819 35 1 0 -0.623462 0.179706 -1.013502 36 1 0 0.512801 2.269611 -1.864182 37 1 0 -1.374353 1.491279 1.624134 38 1 0 -0.637877 -1.426264 0.485610 39 1 0 2.228949 -0.746478 0.931480 40 1 0 0.172684 3.682578 0.830589 41 1 0 -0.227835 4.384757 -0.732960 42 1 0 2.824871 2.517970 -1.289185 43 1 0 2.454801 3.521885 -0.081906 44 1 0 -2.011634 2.729916 -1.082584 45 1 0 3.675630 -2.281259 -0.050974 46 1 0 -2.733433 0.786929 -1.641088 47 1 0 -2.787019 4.466268 0.143026 48 1 0 -2.066508 4.001212 1.526980 49 1 0 5.514776 1.035285 1.353451 50 1 0 4.713272 0.058631 -1.698962 51 1 0 3.409741 -2.144026 -2.494955 52 1 0 -5.099566 0.110285 -1.878875 53 1 0 6.044790 -1.644692 0.435623 54 1 0 4.136258 -1.552330 2.204187 55 1 0 5.740953 -1.010078 2.735928 56 1 0 6.207982 -1.377804 -2.668115 57 1 0 5.786224 -2.659619 -1.754517 58 1 0 -3.080416 -1.463518 1.080890 59 1 0 -5.045354 0.074456 1.159761 60 1 0 -5.909933 1.975407 -0.354275 61 1 0 7.521324 0.126800 0.312628 62 1 0 3.834198 -0.345466 4.087139 63 1 0 -5.361242 -2.214795 -0.833560 64 1 0 -3.420407 -3.984772 0.574410 65 1 0 -2.937065 -3.569597 -1.083127 66 1 0 -7.167587 -0.894301 0.697249 67 1 0 -5.826017 -3.358316 0.973623 68 1 0 -0.882933 -3.880663 -0.249352 69 1 0 -1.284248 -3.529580 1.292177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2260563 0.0629421 0.0560624 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4035.6785856094 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90935058 A.U. after 10 cycles Convg = 0.3817D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007095512 RMS 0.001064640 Step number 44 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 1.61D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00113 0.00242 0.00274 0.00311 0.00378 Eigenvalues --- 0.00450 0.00512 0.00554 0.00643 0.00698 Eigenvalues --- 0.00737 0.00768 0.00815 0.00904 0.00969 Eigenvalues --- 0.01111 0.01166 0.01294 0.01301 0.01371 Eigenvalues --- 0.01428 0.01566 0.01814 0.01903 0.02070 Eigenvalues --- 0.02476 0.02920 0.03007 0.03104 0.03431 Eigenvalues --- 0.03657 0.03728 0.03952 0.04150 0.04192 Eigenvalues --- 0.04304 0.04307 0.04371 0.04432 0.04490 Eigenvalues --- 0.04516 0.04608 0.04684 0.04689 0.04789 Eigenvalues --- 0.04807 0.04883 0.04931 0.04948 0.05069 Eigenvalues --- 0.05110 0.05219 0.05235 0.05302 0.05308 Eigenvalues --- 0.05392 0.05519 0.05677 0.05684 0.05728 Eigenvalues --- 0.05851 0.05883 0.05934 0.06037 0.06373 Eigenvalues --- 0.06432 0.06639 0.06712 0.06777 0.06975 Eigenvalues --- 0.07057 0.07183 0.07284 0.07533 0.07752 Eigenvalues --- 0.08304 0.08506 0.08588 0.08920 0.08989 Eigenvalues --- 0.09300 0.09866 0.10259 0.10499 0.10782 Eigenvalues --- 0.11103 0.11860 0.12102 0.12247 0.12811 Eigenvalues --- 0.12978 0.13739 0.14840 0.15186 0.15664 Eigenvalues --- 0.15907 0.15974 0.15980 0.15998 0.16001 Eigenvalues --- 0.16012 0.16027 0.16039 0.16060 0.16148 Eigenvalues --- 0.16183 0.16205 0.16272 0.16378 0.16707 Eigenvalues --- 0.17000 0.17457 0.17766 0.18054 0.18754 Eigenvalues --- 0.19094 0.19259 0.19614 0.19974 0.20272 Eigenvalues --- 0.20618 0.21053 0.21660 0.22101 0.22939 Eigenvalues --- 0.24337 0.25321 0.25772 0.25968 0.26455 Eigenvalues --- 0.26614 0.26957 0.27028 0.27170 0.27249 Eigenvalues --- 0.27349 0.27712 0.28065 0.28407 0.28713 Eigenvalues --- 0.29903 0.31723 0.32652 0.33405 0.34141 Eigenvalues --- 0.34167 0.34217 0.34270 0.34289 0.34319 Eigenvalues --- 0.34352 0.34374 0.34394 0.34423 0.34455 Eigenvalues --- 0.34461 0.34525 0.34544 0.34596 0.34681 Eigenvalues --- 0.34756 0.35049 0.35221 0.35279 0.35490 Eigenvalues --- 0.35745 0.35932 0.36282 0.36473 0.37240 Eigenvalues --- 0.37706 0.37973 0.38706 0.38995 0.40684 Eigenvalues --- 0.40949 0.41188 0.41685 0.41892 0.42058 Eigenvalues --- 0.42721 0.43558 0.43883 0.43933 0.44008 Eigenvalues --- 0.44028 0.44066 0.44114 0.44186 0.44207 Eigenvalues --- 0.47185 0.49537 0.51006 0.51396 0.51484 Eigenvalues --- 0.51495 0.51648 0.51840 0.52770 0.65531 Eigenvalues --- 10.540271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.77361 -0.37067 -0.56962 -0.01373 -0.06219 DIIS coeff's: 0.00311 0.10797 -0.44204 0.54494 -0.11047 DIIS coeff's: 0.09246 -0.04167 0.10184 -0.01353 Cosine: 0.477 > 0.000 Length: 2.915 GDIIS step was calculated using 14 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.05692358 RMS(Int)= 0.00089675 Iteration 2 RMS(Cart)= 0.00142268 RMS(Int)= 0.00006718 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00006718 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88285 0.00426 0.00236 -0.00041 0.00195 2.88479 R2 2.72274 -0.00070 -0.00038 0.00035 -0.00003 2.72271 R3 2.90524 0.00048 0.00054 -0.00050 0.00002 2.90526 R4 2.07597 -0.00017 0.00001 0.00005 0.00006 2.07603 R5 2.92140 0.00085 -0.00082 -0.00073 -0.00148 2.91991 R6 2.68104 0.00162 -0.00053 -0.00131 -0.00183 2.67921 R7 2.08293 -0.00247 0.00071 -0.00019 0.00053 2.08346 R8 2.61384 0.00133 -0.00118 -0.00017 -0.00135 2.61249 R9 2.89387 -0.00066 -0.00123 -0.00001 -0.00130 2.89257 R10 2.76986 0.00040 -0.00007 -0.00051 -0.00058 2.76928 R11 2.07779 0.00051 -0.00002 0.00005 0.00003 2.07782 R12 2.72295 -0.00186 0.00083 -0.00079 0.00004 2.72299 R13 2.91192 0.00121 -0.00036 0.00010 -0.00023 2.91169 R14 2.06987 0.00065 0.00045 0.00022 0.00067 2.07055 R15 1.86601 -0.00171 -0.00115 0.00090 -0.00025 1.86576 R16 2.72840 0.00030 -0.00017 -0.00003 -0.00015 2.72825 R17 2.94385 -0.00085 0.00082 0.00058 0.00138 2.94524 R18 2.07277 -0.00101 -0.00053 0.00003 -0.00051 2.07227 R19 2.91599 -0.00014 0.00108 0.00034 0.00141 2.91740 R20 2.08480 0.00011 -0.00000 0.00001 0.00001 2.08481 R21 2.07189 0.00007 -0.00005 0.00001 -0.00004 2.07185 R22 1.92857 -0.00005 0.00014 -0.00007 0.00007 1.92865 R23 1.93123 0.00008 0.00004 -0.00009 -0.00005 1.93118 R24 2.64631 -0.00192 0.00163 -0.00158 0.00004 2.64635 R25 2.77794 -0.00069 -0.00028 -0.00055 -0.00083 2.77712 R26 2.07379 -0.00022 0.00003 0.00017 0.00020 2.07399 R27 2.68429 0.00037 0.00023 -0.00024 0.00006 2.68434 R28 2.89993 0.00143 0.00087 0.00030 0.00113 2.90106 R29 2.65634 -0.00011 0.00086 0.00077 0.00163 2.65797 R30 2.09579 0.00033 -0.00012 -0.00001 -0.00013 2.09567 R31 2.67830 0.00395 -0.00034 0.00120 0.00081 2.67911 R32 2.91194 0.00062 -0.00024 0.00180 0.00153 2.91347 R33 2.06469 0.00113 -0.00077 0.00061 -0.00016 2.06453 R34 1.92495 -0.00022 0.00003 0.00006 0.00009 1.92504 R35 1.92965 -0.00024 0.00006 0.00009 0.00014 1.92979 R36 2.94613 0.00042 0.00038 -0.00094 -0.00055 2.94558 R37 2.89162 0.00093 -0.00012 0.00088 0.00075 2.89237 R38 2.07058 0.00016 0.00015 0.00015 0.00030 2.07088 R39 2.89222 -0.00042 0.00089 -0.00003 0.00080 2.89303 R40 2.77664 -0.00096 0.00059 -0.00036 0.00023 2.77687 R41 2.06880 -0.00005 -0.00017 0.00005 -0.00012 2.06868 R42 1.85059 0.00036 -0.00028 0.00010 -0.00018 1.85042 R43 2.70567 0.00076 0.00028 -0.00001 0.00036 2.70603 R44 2.88382 0.00121 -0.00119 -0.00006 -0.00133 2.88249 R45 2.67503 -0.00327 -0.00020 -0.00089 -0.00109 2.67394 R46 2.08064 0.00066 0.00019 0.00037 0.00056 2.08120 R47 2.69701 -0.00044 0.00008 -0.00011 -0.00003 2.69698 R48 2.09086 -0.00019 0.00017 0.00018 0.00036 2.09122 R49 2.67627 0.00010 0.00009 -0.00046 -0.00037 2.67590 R50 2.08226 -0.00032 -0.00044 -0.00001 -0.00045 2.08180 R51 2.08852 -0.00019 0.00003 -0.00004 -0.00001 2.08851 R52 1.92352 -0.00002 0.00011 -0.00014 -0.00003 1.92349 R53 1.93003 -0.00002 -0.00004 -0.00000 -0.00004 1.92999 R54 2.90183 -0.00057 0.00080 -0.00096 -0.00012 2.90172 R55 2.87537 0.00102 0.00075 0.00025 0.00099 2.87636 R56 2.07206 -0.00019 0.00010 -0.00011 -0.00001 2.07205 R57 2.89914 0.00066 -0.00111 0.00013 -0.00093 2.89821 R58 2.68391 0.00174 -0.00008 0.00004 -0.00004 2.68387 R59 2.08032 -0.00016 -0.00023 -0.00009 -0.00032 2.08000 R60 1.83111 0.00102 -0.00011 0.00008 -0.00003 1.83108 R61 1.83222 0.00014 -0.00004 0.00001 -0.00003 1.83219 R62 1.82987 0.00019 -0.00002 -0.00004 -0.00006 1.82981 R63 2.71972 -0.00094 0.00066 0.00111 0.00177 2.72149 R64 2.07843 0.00025 0.00002 -0.00002 -0.00001 2.07842 R65 2.79744 -0.00134 -0.00030 0.00099 0.00069 2.79813 R66 2.08027 -0.00022 -0.00002 -0.00088 -0.00090 2.07937 R67 2.07098 -0.00052 0.00038 0.00002 0.00040 2.07139 R68 1.84258 -0.00195 -0.00003 -0.00025 -0.00028 1.84230 R69 1.82847 0.00040 -0.00011 -0.00002 -0.00014 1.82833 R70 1.92284 -0.00042 -0.00017 -0.00038 -0.00055 1.92230 R71 1.92477 -0.00034 -0.00018 -0.00056 -0.00074 1.92403 A1 1.90782 -0.00205 0.00054 0.00168 0.00221 1.91003 A2 1.95205 0.00160 0.00077 0.00013 0.00108 1.95313 A3 1.91995 -0.00013 -0.00092 -0.00142 -0.00240 1.91755 A4 1.87037 0.00129 -0.00210 0.00013 -0.00211 1.86826 A5 1.90914 0.00029 -0.00053 -0.00059 -0.00108 1.90806 A6 1.90357 -0.00097 0.00220 0.00009 0.00228 1.90584 A7 1.96724 -0.00203 -0.00161 -0.00042 -0.00177 1.96546 A8 1.87682 0.00412 -0.00125 0.00078 -0.00056 1.87626 A9 1.84462 0.00120 -0.00015 0.00105 0.00082 1.84544 A10 1.91272 -0.00116 0.00184 -0.00111 0.00058 1.91330 A11 1.91195 0.00050 0.00089 -0.00035 0.00054 1.91249 A12 1.95014 -0.00260 0.00012 0.00016 0.00037 1.95051 A13 2.00921 0.00162 0.00174 -0.00209 -0.00035 2.00886 A14 1.90377 -0.00032 0.00113 -0.00062 0.00067 1.90444 A15 1.98814 0.00133 0.00078 -0.00108 -0.00037 1.98777 A16 1.87087 -0.00017 -0.00236 0.00067 -0.00170 1.86917 A17 1.93311 -0.00099 0.00003 0.00063 0.00061 1.93373 A18 1.90306 0.00019 0.00000 0.00041 0.00035 1.90341 A19 1.86200 -0.00003 0.00025 0.00007 0.00037 1.86237 A20 1.92755 -0.00304 0.00415 -0.00018 0.00381 1.93136 A21 2.02067 -0.00012 -0.00255 -0.00102 -0.00318 2.01749 A22 1.85358 0.00171 0.00015 0.00126 0.00136 1.85494 A23 1.93649 0.00390 0.00134 0.00046 0.00167 1.93816 A24 1.80124 -0.00079 -0.00178 -0.00093 -0.00267 1.79857 A25 1.90936 -0.00187 -0.00146 0.00047 -0.00107 1.90828 A26 1.92963 -0.00134 0.00048 -0.00424 -0.00375 1.92588 A27 1.85956 -0.00051 0.00166 -0.00138 0.00020 1.85976 A28 1.91604 0.00085 0.00038 0.00166 0.00194 1.91798 A29 1.92241 0.00002 0.00061 0.00020 0.00083 1.92325 A30 1.92019 -0.00027 0.00019 -0.00054 -0.00017 1.92002 A31 1.89648 0.00083 -0.00224 0.00022 -0.00207 1.89441 A32 1.94705 -0.00090 -0.00052 -0.00022 -0.00074 1.94631 A33 1.99484 -0.00057 0.00013 -0.00028 0.00002 1.99486 A34 1.89564 0.00007 0.00132 -0.00052 0.00077 1.89641 A35 1.90669 0.00016 -0.00077 0.00093 0.00010 1.90679 A36 1.88874 0.00038 -0.00057 0.00059 0.00001 1.88875 A37 1.91732 0.00007 0.00001 -0.00067 -0.00074 1.91658 A38 1.85528 -0.00007 -0.00012 -0.00004 -0.00014 1.85514 A39 1.86670 0.00091 0.00102 -0.00053 0.00049 1.86719 A40 1.89233 -0.00021 0.00010 -0.00036 -0.00026 1.89207 A41 1.82095 -0.00002 0.00044 0.00039 0.00084 1.82179 A42 2.08832 -0.00710 0.00337 0.00035 0.00371 2.09203 A43 1.93620 0.00155 -0.00130 0.00022 -0.00085 1.93535 A44 1.90959 -0.00129 0.00106 -0.00037 0.00063 1.91021 A45 1.88431 0.00001 0.00165 -0.00060 0.00100 1.88530 A46 1.98325 -0.00040 -0.00028 0.00057 0.00021 1.98346 A47 1.89563 -0.00069 -0.00089 -0.00044 -0.00137 1.89426 A48 1.85043 0.00080 -0.00014 0.00057 0.00048 1.85091 A49 2.04771 -0.00035 -0.00418 -0.00324 -0.00700 2.04070 A50 1.90425 0.00123 0.00033 0.00167 0.00205 1.90630 A51 1.96378 -0.00157 -0.00039 -0.00047 -0.00090 1.96287 A52 1.86589 -0.00020 0.00155 0.00049 0.00204 1.86794 A53 1.94186 0.00013 -0.00085 -0.00265 -0.00351 1.93836 A54 1.88289 -0.00064 0.00006 -0.00075 -0.00071 1.88219 A55 1.90193 0.00105 -0.00059 0.00181 0.00123 1.90317 A56 1.92273 0.00098 0.00157 0.00024 0.00178 1.92452 A57 1.90110 0.00300 -0.00076 -0.00004 -0.00075 1.90035 A58 1.96348 -0.00201 -0.00063 0.00191 0.00126 1.96474 A59 1.89434 -0.00209 0.00047 -0.00077 -0.00021 1.89412 A60 1.85048 -0.00142 0.00120 -0.00255 -0.00135 1.84913 A61 1.93031 0.00137 -0.00171 0.00108 -0.00075 1.92957 A62 1.91039 0.00013 -0.00094 -0.00006 -0.00101 1.90938 A63 1.90522 -0.00006 0.00027 -0.00009 0.00018 1.90540 A64 1.84855 0.00025 0.00005 -0.00040 -0.00035 1.84820 A65 1.94207 0.00103 -0.00069 -0.00087 -0.00142 1.94065 A66 1.97534 -0.00024 0.00061 -0.00087 -0.00034 1.97500 A67 1.81483 -0.00028 0.00006 0.00121 0.00121 1.81604 A68 1.96427 -0.00106 -0.00161 -0.00229 -0.00396 1.96031 A69 1.88708 0.00004 0.00209 0.00171 0.00378 1.89087 A70 1.87037 0.00058 -0.00018 0.00170 0.00157 1.87194 A71 1.90732 -0.00054 0.00173 0.00224 0.00394 1.91126 A72 1.90028 0.00062 -0.00119 -0.00074 -0.00194 1.89835 A73 1.89224 -0.00037 -0.00093 -0.00106 -0.00197 1.89026 A74 2.01586 -0.00008 0.00106 -0.00080 0.00026 2.01612 A75 1.88068 0.00008 -0.00080 -0.00039 -0.00116 1.87952 A76 1.86372 0.00029 -0.00003 0.00065 0.00061 1.86433 A77 1.80857 0.00012 -0.00167 -0.00020 -0.00187 1.80670 A78 1.97922 -0.00087 0.00249 0.00075 0.00362 1.98284 A79 1.87243 0.00187 -0.00013 0.00078 0.00077 1.87321 A80 1.91862 -0.00012 -0.00052 0.00166 0.00106 1.91968 A81 1.87918 -0.00065 -0.00070 -0.00078 -0.00147 1.87771 A82 1.97968 -0.00105 0.00096 -0.00089 0.00004 1.97972 A83 1.89433 -0.00037 -0.00008 -0.00055 -0.00067 1.89367 A84 1.91651 0.00034 0.00037 -0.00023 0.00017 1.91667 A85 1.91236 -0.00020 -0.00087 -0.00068 -0.00144 1.91093 A86 1.97487 0.00041 0.00062 0.00087 0.00144 1.97631 A87 1.91451 -0.00032 0.00089 -0.00077 0.00011 1.91461 A88 1.86429 -0.00021 -0.00080 -0.00075 -0.00156 1.86272 A89 1.88620 0.00028 0.00006 0.00093 0.00094 1.88715 A90 1.90912 0.00005 0.00002 0.00042 0.00046 1.90959 A91 1.88738 0.00016 0.00031 0.00063 0.00093 1.88831 A92 1.92373 0.00021 -0.00024 0.00037 0.00014 1.92386 A93 1.88995 -0.00032 -0.00135 -0.00074 -0.00209 1.88786 A94 1.94580 0.00002 0.00043 0.00049 0.00092 1.94672 A95 1.94723 0.00008 0.00085 -0.00018 0.00067 1.94790 A96 1.86927 -0.00016 -0.00007 -0.00061 -0.00068 1.86859 A97 1.90819 0.00040 0.00079 -0.00061 0.00018 1.90837 A98 1.92373 -0.00068 -0.00024 0.00036 0.00012 1.92386 A99 1.85170 0.00024 -0.00016 -0.00016 -0.00032 1.85138 A100 1.86499 0.00112 0.00403 0.00093 0.00525 1.87024 A101 1.85752 -0.00149 -0.00048 -0.00031 -0.00106 1.85646 A102 1.90932 0.00068 0.00080 0.00054 0.00134 1.91066 A103 2.03361 -0.00039 -0.00581 -0.00468 -0.01058 2.02304 A104 1.91030 -0.00089 -0.00043 0.00086 0.00041 1.91071 A105 1.88507 0.00103 0.00211 0.00280 0.00504 1.89010 A106 1.94089 -0.00148 -0.00275 -0.00087 -0.00343 1.93745 A107 1.90343 0.00038 0.00096 -0.00120 -0.00028 1.90315 A108 1.87091 0.00050 0.00147 0.00047 0.00187 1.87279 A109 1.94170 0.00010 -0.00051 -0.00060 -0.00121 1.94049 A110 1.88101 0.00114 0.00035 0.00184 0.00217 1.88318 A111 1.92460 -0.00063 0.00054 0.00045 0.00103 1.92563 A112 1.87775 -0.00160 -0.00066 -0.00091 -0.00157 1.87618 A113 1.89065 0.00002 0.00016 0.00023 0.00040 1.89105 A114 1.89066 -0.00027 -0.00009 0.00012 0.00003 1.89069 A115 1.90698 0.00037 0.00381 0.00168 0.00574 1.91272 A116 1.98478 -0.00042 -0.00316 -0.00076 -0.00397 1.98082 A117 1.91138 -0.00083 -0.00016 -0.00064 -0.00084 1.91054 A118 1.84062 0.00077 0.00114 0.00131 0.00226 1.84289 A119 1.89865 -0.00005 -0.00074 -0.00204 -0.00277 1.89588 A120 1.91874 0.00023 -0.00078 0.00044 -0.00028 1.91847 A121 1.91308 0.00016 0.00277 0.00397 0.00673 1.91981 A122 1.90139 0.00093 -0.00263 -0.00091 -0.00349 1.89790 A123 1.90416 -0.00087 -0.00060 -0.00117 -0.00178 1.90237 A124 1.96647 -0.00068 -0.00096 -0.00322 -0.00417 1.96230 A125 1.89499 0.00042 0.00242 0.00187 0.00425 1.89924 A126 1.88275 -0.00000 -0.00112 -0.00060 -0.00168 1.88108 A127 1.82252 0.00213 0.00058 -0.00014 0.00045 1.82297 A128 1.89490 -0.00094 0.00005 -0.00059 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-0.00393 -0.00010 -0.00404 -1.11948 D196 3.09595 -0.00119 -0.00331 -0.00366 -0.00692 3.08903 D197 -1.04747 -0.00102 -0.00426 -0.00286 -0.00713 -1.05461 D198 1.01006 -0.00036 -0.00493 -0.00266 -0.00762 1.00244 D199 -1.07537 -0.00116 -0.00271 -0.00229 -0.00498 -1.08035 D200 1.06439 -0.00100 -0.00366 -0.00149 -0.00519 1.05920 D201 3.12192 -0.00034 -0.00432 -0.00129 -0.00568 3.11624 D202 2.91217 0.00078 0.00254 -0.00021 0.00240 2.91457 D203 0.76503 0.00232 0.00569 0.00211 0.00773 0.77276 D204 -1.32107 0.00124 0.00521 -0.00010 0.00511 -1.31596 D205 -1.60851 0.00103 -0.00743 -0.00970 -0.01702 -1.62553 D206 2.58561 0.00029 -0.01104 -0.01220 -0.02333 2.56228 D207 0.54164 -0.00019 -0.01041 -0.01075 -0.02117 0.52046 D208 -2.55532 0.00071 0.02741 0.05507 0.08245 -2.47287 D209 1.67754 0.00016 0.02607 0.05149 0.07752 1.75506 D210 1.60755 -0.00014 0.02935 0.05559 0.08496 1.69251 D211 -0.44278 -0.00068 0.02801 0.05201 0.08003 -0.36274 D212 -0.47679 0.00000 0.02971 0.05708 0.08681 -0.38998 D213 -2.52712 -0.00055 0.02837 0.05350 0.08188 -2.44524 Item Value Threshold Converged? Maximum Force 0.007096 0.002500 NO RMS Force 0.001065 0.001667 YES Maximum Displacement 0.316218 0.010000 NO RMS Displacement 0.057057 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952526 1.237382 -0.077788 2 6 0 -0.391185 0.516215 -0.008787 3 8 0 1.907403 0.407170 -0.766880 4 6 0 0.855605 2.557278 -0.860140 5 6 0 -1.524583 1.421349 0.523787 6 8 0 -0.231679 -0.601471 0.848780 7 6 0 2.767074 -0.301311 0.051802 8 6 0 -0.188032 3.458455 -0.195544 9 7 0 2.134459 3.258776 -1.001362 10 8 0 -2.796817 0.751319 0.429947 11 6 0 -1.595174 2.831792 -0.092432 12 8 0 3.725833 0.649568 0.562651 13 6 0 3.497062 -1.403767 -0.773301 14 6 0 -3.255133 0.295917 -0.812488 15 7 0 -2.550664 3.650284 0.667037 16 6 0 4.911585 0.120881 1.139091 17 6 0 4.891926 -0.898897 -1.168557 18 8 0 2.763839 -1.801478 -1.905799 19 8 0 -2.963081 -1.082603 -0.968455 20 6 0 -4.783959 0.483391 -0.879614 21 6 0 5.735247 -0.687810 0.091594 22 6 0 4.654230 -0.678473 2.418728 23 7 0 5.461774 -1.816050 -2.165255 24 6 0 -3.415966 -1.891792 0.122708 25 6 0 -5.393968 -0.354560 0.239502 26 8 0 -5.106952 1.858299 -0.793051 27 8 0 6.929527 -0.023580 -0.319911 28 8 0 4.007564 0.171562 3.348458 29 6 0 -4.949701 -1.818729 0.134746 30 6 0 -2.817625 -3.274840 -0.091712 31 8 0 -6.808682 -0.242312 0.184004 32 8 0 -5.547400 -2.486163 1.262276 33 7 0 -1.364788 -3.247710 0.192941 34 1 0 1.317300 1.445167 0.937428 35 1 0 -0.618953 0.208737 -1.042774 36 1 0 0.518659 2.306694 -1.876337 37 1 0 -1.368287 1.505229 1.605019 38 1 0 -0.635629 -1.405840 0.443052 39 1 0 2.216699 -0.730287 0.897727 40 1 0 0.155586 3.704236 0.823595 41 1 0 -0.243497 4.409025 -0.739032 42 1 0 2.824227 2.565337 -1.292872 43 1 0 2.445904 3.551974 -0.073253 44 1 0 -2.011127 2.739952 -1.103905 45 1 0 3.629227 -2.277122 -0.102764 46 1 0 -2.769432 0.802263 -1.649903 47 1 0 -2.793253 4.477803 0.124738 48 1 0 -2.097568 3.994533 1.515004 49 1 0 5.489084 1.008555 1.420957 50 1 0 4.779348 0.072755 -1.660061 51 1 0 3.455895 -2.077529 -2.541158 52 1 0 -5.126644 0.079420 -1.845167 53 1 0 5.991102 -1.681864 0.505128 54 1 0 4.046805 -1.569951 2.195308 55 1 0 5.626715 -1.036607 2.802737 56 1 0 6.274217 -1.381384 -2.597753 57 1 0 5.803444 -2.664117 -1.710164 58 1 0 -3.023393 -1.489081 1.063972 59 1 0 -5.015610 0.046412 1.192171 60 1 0 -5.948303 1.930551 -0.317862 61 1 0 7.516392 0.052832 0.448064 62 1 0 3.655472 -0.374392 4.066478 63 1 0 -5.344038 -2.239323 -0.801884 64 1 0 -3.356278 -3.995227 0.542069 65 1 0 -2.967770 -3.570529 -1.136473 66 1 0 -7.132092 -0.950544 0.770731 67 1 0 -5.761507 -3.393771 1.004437 68 1 0 -0.858099 -3.833776 -0.466270 69 1 0 -1.176066 -3.624615 1.119742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2246652 0.0632629 0.0562529 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4036.7015676640 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.90962068 A.U. after 11 cycles Convg = 0.4197D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009206150 RMS 0.001156406 Step number 45 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.00D+00 RLast= 3.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00059 0.00222 0.00272 0.00322 0.00361 Eigenvalues --- 0.00443 0.00503 0.00526 0.00643 0.00684 Eigenvalues --- 0.00721 0.00769 0.00808 0.00897 0.00962 Eigenvalues --- 0.01101 0.01144 0.01298 0.01301 0.01375 Eigenvalues --- 0.01417 0.01568 0.01827 0.01905 0.02051 Eigenvalues --- 0.02471 0.02958 0.03050 0.03173 0.03400 Eigenvalues --- 0.03664 0.03719 0.03959 0.04148 0.04178 Eigenvalues --- 0.04279 0.04292 0.04363 0.04428 0.04498 Eigenvalues --- 0.04518 0.04614 0.04677 0.04688 0.04784 Eigenvalues --- 0.04805 0.04879 0.04938 0.04953 0.05069 Eigenvalues --- 0.05104 0.05210 0.05225 0.05297 0.05323 Eigenvalues --- 0.05407 0.05512 0.05643 0.05700 0.05731 Eigenvalues --- 0.05849 0.05883 0.05933 0.05996 0.06376 Eigenvalues --- 0.06469 0.06648 0.06709 0.06785 0.06962 Eigenvalues --- 0.07055 0.07191 0.07300 0.07583 0.07687 Eigenvalues --- 0.08471 0.08501 0.08614 0.08787 0.09054 Eigenvalues --- 0.09297 0.09828 0.10361 0.10536 0.10790 Eigenvalues --- 0.11153 0.11516 0.12168 0.12282 0.12817 Eigenvalues --- 0.13034 0.13720 0.14838 0.15270 0.15649 Eigenvalues --- 0.15923 0.15977 0.15979 0.15999 0.16002 Eigenvalues --- 0.16014 0.16025 0.16040 0.16062 0.16152 Eigenvalues --- 0.16185 0.16218 0.16272 0.16410 0.16803 Eigenvalues --- 0.17027 0.17564 0.17760 0.18012 0.18617 Eigenvalues --- 0.19089 0.19110 0.19671 0.20002 0.20321 Eigenvalues --- 0.20534 0.21071 0.21628 0.22092 0.23172 Eigenvalues --- 0.24618 0.25189 0.25850 0.25954 0.26542 Eigenvalues --- 0.26722 0.26892 0.27060 0.27180 0.27276 Eigenvalues --- 0.27337 0.27696 0.28143 0.28415 0.28713 Eigenvalues --- 0.29835 0.30880 0.32673 0.33297 0.34141 Eigenvalues --- 0.34155 0.34174 0.34231 0.34286 0.34314 Eigenvalues --- 0.34349 0.34374 0.34382 0.34421 0.34429 Eigenvalues --- 0.34468 0.34519 0.34539 0.34596 0.34634 Eigenvalues --- 0.34743 0.34769 0.35220 0.35275 0.35509 Eigenvalues --- 0.35691 0.35923 0.36166 0.36453 0.37179 Eigenvalues --- 0.37325 0.37959 0.38703 0.38940 0.40405 Eigenvalues --- 0.41157 0.41196 0.41466 0.42013 0.42401 Eigenvalues --- 0.43206 0.43538 0.43882 0.43946 0.43988 Eigenvalues --- 0.44043 0.44089 0.44123 0.44199 0.44321 Eigenvalues --- 0.47352 0.49350 0.51334 0.51468 0.51493 Eigenvalues --- 0.51554 0.51674 0.51794 0.55276 0.62028 Eigenvalues --- 8.253851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.796 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.26135 -0.26135 Cosine: 0.995 > 0.970 Length: 1.032 GDIIS step was calculated using 2 of the last 45 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.12869882 RMS(Int)= 0.00759260 Iteration 2 RMS(Cart)= 0.00981685 RMS(Int)= 0.00022538 Iteration 3 RMS(Cart)= 0.00022834 RMS(Int)= 0.00004712 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00004712 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88479 0.00401 0.00047 0.00521 0.00568 2.89047 R2 2.72271 -0.00075 -0.00001 0.00241 0.00240 2.72511 R3 2.90526 0.00039 0.00000 -0.00052 -0.00051 2.90475 R4 2.07603 -0.00013 0.00002 -0.00038 -0.00037 2.07566 R5 2.91991 0.00177 -0.00036 -0.00162 -0.00198 2.91793 R6 2.67921 0.00285 -0.00044 -0.00229 -0.00273 2.67647 R7 2.08346 -0.00254 0.00013 -0.00040 -0.00027 2.08319 R8 2.61249 0.00161 -0.00033 -0.00109 -0.00141 2.61108 R9 2.89257 -0.00045 -0.00031 -0.00335 -0.00367 2.88890 R10 2.76928 0.00053 -0.00014 -0.00022 -0.00036 2.76891 R11 2.07782 0.00049 0.00001 0.00031 0.00031 2.07814 R12 2.72299 -0.00243 0.00001 0.00254 0.00255 2.72554 R13 2.91169 0.00118 -0.00006 0.00112 0.00107 2.91275 R14 2.07055 0.00053 0.00016 0.00015 0.00031 2.07086 R15 1.86576 -0.00186 -0.00006 0.00245 0.00239 1.86815 R16 2.72825 0.00034 -0.00004 0.00184 0.00174 2.73000 R17 2.94524 -0.00063 0.00033 0.00152 0.00177 2.94701 R18 2.07227 -0.00100 -0.00012 -0.00012 -0.00024 2.07203 R19 2.91740 -0.00050 0.00034 0.00180 0.00214 2.91954 R20 2.08481 0.00009 0.00000 0.00016 0.00016 2.08497 R21 2.07185 0.00009 -0.00001 0.00013 0.00012 2.07197 R22 1.92865 -0.00009 0.00002 -0.00020 -0.00018 1.92846 R23 1.93118 0.00010 -0.00001 -0.00005 -0.00006 1.93111 R24 2.64635 -0.00275 0.00001 -0.00286 -0.00285 2.64350 R25 2.77712 -0.00066 -0.00020 -0.00189 -0.00209 2.77503 R26 2.07399 -0.00015 0.00005 0.00036 0.00041 2.07440 R27 2.68434 0.00027 0.00001 0.00115 0.00120 2.68554 R28 2.90106 0.00124 0.00027 0.00010 0.00039 2.90145 R29 2.65797 -0.00049 0.00039 0.00355 0.00395 2.66191 R30 2.09567 0.00034 -0.00003 -0.00095 -0.00098 2.09469 R31 2.67911 0.00290 0.00019 0.00199 0.00219 2.68130 R32 2.91347 -0.00002 0.00037 0.00403 0.00438 2.91785 R33 2.06453 0.00123 -0.00004 0.00011 0.00007 2.06459 R34 1.92504 -0.00017 0.00002 0.00000 0.00003 1.92507 R35 1.92979 -0.00026 0.00003 0.00005 0.00008 1.92987 R36 2.94558 0.00043 -0.00013 -0.00224 -0.00231 2.94327 R37 2.89237 0.00094 0.00018 0.00202 0.00220 2.89457 R38 2.07088 0.00001 0.00007 0.00042 0.00049 2.07137 R39 2.89303 -0.00058 0.00019 0.00025 0.00047 2.89350 R40 2.77687 -0.00098 0.00006 0.00102 0.00108 2.77795 R41 2.06868 -0.00004 -0.00003 -0.00035 -0.00038 2.06829 R42 1.85042 0.00047 -0.00004 -0.00040 -0.00044 1.84998 R43 2.70603 0.00044 0.00009 -0.00101 -0.00092 2.70511 R44 2.88249 0.00120 -0.00032 -0.00123 -0.00156 2.88093 R45 2.67394 -0.00304 -0.00026 -0.00183 -0.00209 2.67185 R46 2.08120 0.00057 0.00014 0.00097 0.00111 2.08231 R47 2.69698 -0.00042 -0.00001 0.00037 0.00037 2.69735 R48 2.09122 -0.00023 0.00009 0.00047 0.00056 2.09178 R49 2.67590 0.00007 -0.00009 -0.00032 -0.00041 2.67549 R50 2.08180 -0.00018 -0.00011 -0.00082 -0.00093 2.08087 R51 2.08851 -0.00015 -0.00000 0.00003 0.00003 2.08854 R52 1.92349 -0.00002 -0.00001 0.00008 0.00007 1.92356 R53 1.92999 -0.00002 -0.00001 0.00006 0.00005 1.93004 R54 2.90172 -0.00034 -0.00003 -0.00405 -0.00406 2.89766 R55 2.87636 -0.00022 0.00024 0.00040 0.00064 2.87700 R56 2.07205 -0.00014 -0.00000 -0.00080 -0.00080 2.07125 R57 2.89821 0.00055 -0.00022 -0.00269 -0.00292 2.89529 R58 2.68387 0.00186 -0.00001 0.00002 0.00001 2.68388 R59 2.08000 -0.00017 -0.00008 -0.00041 -0.00049 2.07951 R60 1.83108 0.00111 -0.00001 -0.00030 -0.00031 1.83077 R61 1.83219 0.00016 -0.00001 0.00007 0.00006 1.83226 R62 1.82981 0.00021 -0.00002 -0.00014 -0.00016 1.82965 R63 2.72149 -0.00129 0.00043 0.00538 0.00581 2.72730 R64 2.07842 0.00029 -0.00000 0.00013 0.00013 2.07855 R65 2.79813 -0.00140 0.00017 0.00501 0.00517 2.80331 R66 2.07937 -0.00029 -0.00022 -0.00382 -0.00404 2.07533 R67 2.07139 -0.00050 0.00010 0.00071 0.00081 2.07219 R68 1.84230 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1.31711 -0.00024 -0.00446 -0.01547 -0.01990 1.29721 D105 -2.94606 0.00024 -0.00479 -0.01701 -0.02175 -2.96781 D106 2.63265 -0.00012 0.00511 0.03694 0.04194 2.67459 D107 0.49024 -0.00067 0.00526 0.03763 0.04299 0.53323 D108 -1.58148 -0.00070 0.00579 0.03978 0.04557 -1.53591 D109 0.91008 0.00420 0.00167 0.00562 0.00728 0.91737 D110 -1.17001 0.00026 0.00167 0.00634 0.00800 -1.16201 D111 3.04072 0.00039 0.00209 0.01358 0.01564 3.05637 D112 -1.06481 0.00020 0.00114 -0.00476 -0.00363 -1.06844 D113 1.09640 -0.00005 0.00143 -0.00595 -0.00451 1.09189 D114 -3.09962 -0.00002 0.00141 -0.00241 -0.00099 -3.10061 D115 1.03039 0.00079 0.00153 0.00289 0.00440 1.03479 D116 -3.09158 0.00053 0.00182 0.00170 0.00351 -3.08807 D117 -1.00442 0.00056 0.00180 0.00524 0.00704 -0.99738 D118 3.05137 -0.00088 0.00100 -0.00472 -0.00374 3.04763 D119 -1.07061 -0.00113 0.00129 -0.00591 -0.00462 -1.07523 D120 1.01656 -0.00111 0.00127 -0.00237 -0.00110 1.01546 D121 -0.19008 0.00030 0.00189 0.01515 0.01701 -0.17308 D122 1.88611 0.00019 0.00140 0.00910 0.01049 1.89660 D123 -2.25837 0.00021 0.00181 0.01237 0.01419 -2.24419 D124 2.04324 0.00018 0.00071 0.01527 0.01595 2.05919 D125 -2.16375 0.00007 0.00022 0.00922 0.00943 -2.15431 D126 -0.02505 0.00009 0.00063 0.01249 0.01313 -0.01191 D127 -2.17550 0.00019 0.00120 0.01277 0.01393 -2.16157 D128 -0.09930 0.00008 0.00071 0.00672 0.00741 -0.09190 D129 2.03940 0.00010 0.00112 0.00999 0.01111 2.05050 D130 -1.01483 0.00012 0.00371 0.02346 0.02714 -0.98769 D131 1.11806 0.00034 0.00415 0.02593 0.03005 1.14811 D132 -3.12754 0.00013 0.00368 0.02443 0.02807 -3.09947 D133 3.05332 -0.00024 0.00506 0.02435 0.02946 3.08278 D134 -1.09698 -0.00001 0.00550 0.02682 0.03237 -1.06461 D135 0.94061 -0.00022 0.00503 0.02532 0.03039 0.97101 D136 0.97773 0.00006 0.00425 0.02268 0.02692 1.00465 D137 3.11062 0.00029 0.00469 0.02515 0.02983 3.14045 D138 -1.13498 0.00007 0.00422 0.02365 0.02785 -1.10713 D139 -0.83876 0.00067 -0.00152 -0.01146 -0.01289 -0.85165 D140 -2.98392 0.00048 -0.00150 -0.00951 -0.01096 -2.99488 D141 1.24651 0.00038 -0.00155 -0.01071 -0.01223 1.23428 D142 -2.98868 0.00026 -0.00170 -0.01425 -0.01592 -3.00461 D143 1.14935 0.00007 -0.00169 -0.01230 -0.01400 1.13535 D144 -0.90341 -0.00003 -0.00174 -0.01350 -0.01526 -0.91867 D145 1.21307 -0.00003 -0.00172 -0.01377 -0.01548 1.19759 D146 -0.93208 -0.00022 -0.00171 -0.01182 -0.01356 -0.94564 D147 -2.98484 -0.00032 -0.00176 -0.01303 -0.01482 -2.99966 D148 2.90503 -0.00009 -0.00259 -0.01113 -0.01367 2.89135 D149 -1.34941 0.00005 -0.00264 -0.01248 -0.01508 -1.36448 D150 -1.22144 -0.00023 -0.00166 -0.00406 -0.00576 -1.22719 D151 0.80732 -0.00010 -0.00171 -0.00541 -0.00716 0.80016 D152 0.86833 -0.00007 -0.00187 -0.00727 -0.00915 0.85919 D153 2.89709 0.00007 -0.00192 -0.00863 -0.01055 2.88654 D154 1.13319 0.00114 -0.00390 -0.00556 -0.00944 1.12375 D155 -2.97595 0.00207 -0.00637 -0.02133 -0.02771 -3.00366 D156 -0.93742 0.00120 -0.00491 -0.01352 -0.01845 -0.95587 D157 -0.96543 -0.00049 -0.00138 -0.00709 -0.00845 -0.97388 D158 -3.10906 -0.00029 -0.00042 -0.00382 -0.00422 -3.11328 D159 1.08837 0.00011 -0.00093 -0.00546 -0.00637 1.08200 D160 -3.08949 -0.00112 -0.00184 -0.00935 -0.01118 -3.10067 D161 1.05006 -0.00091 -0.00088 -0.00607 -0.00695 1.04312 D162 -1.03569 -0.00052 -0.00139 -0.00771 -0.00910 -1.04479 D163 1.05886 -0.00069 -0.00178 -0.01041 -0.01219 1.04667 D164 -1.08477 -0.00049 -0.00082 -0.00713 -0.00795 -1.09272 D165 3.11266 -0.00009 -0.00133 -0.00877 -0.01011 3.10255 D166 -2.55402 -0.00121 -0.00271 -0.02477 -0.02748 -2.58150 D167 -0.45613 0.00017 -0.00229 -0.02382 -0.02611 -0.48224 D168 1.66589 -0.00053 -0.00246 -0.02505 -0.02751 1.63838 D169 1.12314 -0.00004 0.00009 -0.00194 -0.00181 1.12133 D170 -3.05627 -0.00014 -0.00039 -0.00742 -0.00786 -3.06413 D171 -1.01835 0.00014 -0.00027 -0.00467 -0.00494 -1.02330 D172 2.90828 0.00035 -0.00181 -0.02050 -0.02231 2.88597 D173 0.78945 -0.00015 -0.00214 -0.02450 -0.02664 0.76281 D174 -1.29987 0.00017 -0.00219 -0.02452 -0.02671 -1.32658 D175 -0.98893 -0.00138 0.00295 -0.00199 0.00095 -0.98799 D176 -3.04419 -0.00199 0.00192 -0.00678 -0.00486 -3.04906 D177 1.08864 -0.00145 0.00284 -0.00395 -0.00111 1.08753 D178 -3.05795 0.00023 0.00393 0.01035 0.01428 -3.04368 D179 1.16997 -0.00037 0.00290 0.00556 0.00847 1.17844 D180 -0.98038 0.00016 0.00382 0.00839 0.01222 -0.96816 D181 1.08165 0.00003 0.00410 0.00641 0.01051 1.09216 D182 -0.97362 -0.00057 0.00308 0.00162 0.00471 -0.96891 D183 -3.12397 -0.00004 0.00400 0.00445 0.00846 -3.11551 D184 1.26604 -0.00018 -0.00655 -0.01519 -0.02179 1.24425 D185 -2.86127 -0.00061 -0.00731 -0.02712 -0.03448 -2.89575 D186 -0.81494 -0.00010 -0.00851 -0.03272 -0.04126 -0.85620 D187 -2.94057 0.00031 -0.00669 -0.02321 -0.02985 -2.97043 D188 -0.78469 -0.00012 -0.00744 -0.03515 -0.04255 -0.82724 D189 1.26164 0.00039 -0.00864 -0.04074 -0.04932 1.21232 D190 -0.78618 -0.00011 -0.00741 -0.02106 -0.02848 -0.81466 D191 1.36970 -0.00053 -0.00816 -0.03299 -0.04117 1.32853 D192 -2.86715 -0.00003 -0.00937 -0.03859 -0.04795 -2.91510 D193 0.96712 -0.00064 -0.00081 0.00624 0.00544 0.97255 D194 3.10667 -0.00057 -0.00086 0.00418 0.00333 3.11000 D195 -1.11948 0.00006 -0.00098 0.00544 0.00447 -1.11501 D196 3.08903 -0.00098 -0.00167 0.00366 0.00199 3.09102 D197 -1.05461 -0.00091 -0.00172 0.00160 -0.00011 -1.05472 D198 1.00244 -0.00028 -0.00184 0.00286 0.00102 1.00346 D199 -1.08035 -0.00102 -0.00120 0.00696 0.00577 -1.07458 D200 1.05920 -0.00095 -0.00125 0.00490 0.00366 1.06286 D201 3.11624 -0.00032 -0.00137 0.00616 0.00480 3.12104 D202 2.91457 0.00102 0.00058 -0.01763 -0.01707 2.89750 D203 0.77276 0.00207 0.00187 -0.01153 -0.00965 0.76311 D204 -1.31596 0.00128 0.00123 -0.01655 -0.01531 -1.33127 D205 -1.62553 0.00073 -0.00411 -0.04686 -0.05099 -1.67652 D206 2.56228 0.00071 -0.00564 -0.04957 -0.05519 2.50709 D207 0.52046 -0.00017 -0.00512 -0.04890 -0.05401 0.46645 D208 -2.47287 0.00087 0.01992 0.22481 0.24470 -2.22817 D209 1.75506 0.00027 0.01873 0.21339 0.23203 1.98709 D210 1.69251 0.00033 0.02053 0.23143 0.25197 1.94449 D211 -0.36274 -0.00028 0.01933 0.22001 0.23930 -0.12344 D212 -0.38998 -0.00017 0.02097 0.23244 0.25350 -0.13648 D213 -2.44524 -0.00077 0.01978 0.22101 0.24083 -2.20440 Item Value Threshold Converged? Maximum Force 0.009206 0.002500 NO RMS Force 0.001156 0.001667 YES Maximum Displacement 0.830880 0.010000 NO RMS Displacement 0.132271 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933451 1.263824 -0.138428 2 6 0 -0.413465 0.545139 -0.044083 3 8 0 1.885419 0.413254 -0.809129 4 6 0 0.839631 2.566749 -0.948578 5 6 0 -1.539776 1.464376 0.476190 6 8 0 -0.253841 -0.551124 0.838365 7 6 0 2.737574 -0.279264 0.029564 8 6 0 -0.195570 3.482675 -0.295517 9 7 0 2.119867 3.260380 -1.112341 10 8 0 -2.820402 0.803677 0.415463 11 6 0 -1.604665 2.861326 -0.171977 12 8 0 3.690511 0.680625 0.537051 13 6 0 3.481846 -1.399112 -0.760380 14 6 0 -3.313530 0.335167 -0.806909 15 7 0 -2.555421 3.699688 0.569404 16 6 0 4.836278 0.151188 1.190133 17 6 0 4.908893 -0.933019 -1.082397 18 8 0 2.802549 -1.770821 -1.937073 19 8 0 -2.949541 -1.020964 -1.010986 20 6 0 -4.854579 0.429153 -0.785712 21 6 0 5.690387 -0.713160 0.215841 22 6 0 4.503246 -0.599284 2.483235 23 7 0 5.508609 -1.880692 -2.032786 24 6 0 -3.300034 -1.880861 0.078449 25 6 0 -5.349318 -0.461325 0.348509 26 8 0 -5.258911 1.777608 -0.654387 27 8 0 6.924160 -0.097790 -0.153648 28 8 0 3.797076 0.282572 3.336566 29 6 0 -4.830134 -1.892668 0.177913 30 6 0 -2.662558 -3.229095 -0.227692 31 8 0 -6.768963 -0.431427 0.377281 32 8 0 -5.318543 -2.630014 1.318387 33 7 0 -1.189326 -3.156367 -0.069858 34 1 0 1.300819 1.489311 0.871851 35 1 0 -0.651603 0.215058 -1.068568 36 1 0 0.494922 2.293582 -1.956497 37 1 0 -1.376232 1.573533 1.554257 38 1 0 -0.583730 -1.383546 0.419389 39 1 0 2.179403 -0.690635 0.878953 40 1 0 0.154593 3.748854 0.716337 41 1 0 -0.252961 4.422436 -0.857414 42 1 0 2.804708 2.559721 -1.397800 43 1 0 2.439471 3.568038 -0.191754 44 1 0 -2.020947 2.749934 -1.181584 45 1 0 3.555485 -2.277640 -0.088480 46 1 0 -2.911653 0.881367 -1.663526 47 1 0 -2.782071 4.523631 0.014876 48 1 0 -2.105947 4.048910 1.417318 49 1 0 5.415710 1.038027 1.471668 50 1 0 4.844435 0.032359 -1.594070 51 1 0 3.519638 -2.099981 -2.516565 52 1 0 -5.223295 0.016519 -1.738597 53 1 0 5.892606 -1.701039 0.672430 54 1 0 3.917041 -1.504703 2.261620 55 1 0 5.453946 -0.932987 2.937431 56 1 0 6.347587 -1.467838 -2.435024 57 1 0 5.815718 -2.724522 -1.546210 58 1 0 -2.872440 -1.491625 1.009577 59 1 0 -4.938109 -0.057077 1.285754 60 1 0 -6.088300 1.782295 -0.153715 61 1 0 7.472726 -0.009430 0.640939 62 1 0 3.386083 -0.238216 4.041754 63 1 0 -5.255633 -2.308562 -0.747184 64 1 0 -3.105180 -3.982976 0.437016 65 1 0 -2.908328 -3.509064 -1.259027 66 1 0 -7.015533 -1.177141 0.954340 67 1 0 -5.540126 -3.526820 1.031324 68 1 0 -0.714411 -3.501182 -0.899776 69 1 0 -0.876666 -3.735262 0.705933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2231107 0.0642503 0.0569300 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4045.5481562945 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.91031565 A.U. after 12 cycles Convg = 0.1709D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010956657 RMS 0.001205572 Step number 46 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00184 0.00279 0.00338 0.00364 Eigenvalues --- 0.00452 0.00502 0.00525 0.00648 0.00685 Eigenvalues --- 0.00731 0.00767 0.00803 0.00896 0.00990 Eigenvalues --- 0.01139 0.01143 0.01300 0.01302 0.01377 Eigenvalues --- 0.01439 0.01575 0.01835 0.01909 0.02066 Eigenvalues --- 0.02553 0.02978 0.03078 0.03172 0.03596 Eigenvalues --- 0.03682 0.03715 0.03966 0.04136 0.04148 Eigenvalues --- 0.04234 0.04303 0.04350 0.04427 0.04501 Eigenvalues --- 0.04519 0.04623 0.04677 0.04710 0.04805 Eigenvalues --- 0.04875 0.04880 0.04941 0.04992 0.05089 Eigenvalues --- 0.05205 0.05222 0.05286 0.05318 0.05345 Eigenvalues --- 0.05429 0.05524 0.05646 0.05728 0.05751 Eigenvalues --- 0.05862 0.05916 0.05976 0.06031 0.06406 Eigenvalues --- 0.06477 0.06651 0.06703 0.06895 0.06938 Eigenvalues --- 0.07033 0.07270 0.07394 0.07598 0.07978 Eigenvalues --- 0.08438 0.08589 0.08724 0.09089 0.09245 Eigenvalues --- 0.09330 0.09898 0.10371 0.10630 0.10814 Eigenvalues --- 0.11147 0.12141 0.12250 0.12529 0.12821 Eigenvalues --- 0.13254 0.13829 0.14857 0.15257 0.15644 Eigenvalues --- 0.15939 0.15979 0.15992 0.16001 0.16015 Eigenvalues --- 0.16022 0.16037 0.16058 0.16067 0.16173 Eigenvalues --- 0.16215 0.16256 0.16296 0.16413 0.16771 Eigenvalues --- 0.17061 0.17740 0.17787 0.18229 0.18681 Eigenvalues --- 0.19121 0.19625 0.19761 0.20128 0.20445 Eigenvalues --- 0.20718 0.21058 0.21705 0.22265 0.23490 Eigenvalues --- 0.24720 0.25456 0.25921 0.26151 0.26591 Eigenvalues --- 0.26889 0.27032 0.27176 0.27274 0.27296 Eigenvalues --- 0.27609 0.27695 0.28198 0.28706 0.29528 Eigenvalues --- 0.30246 0.32571 0.32757 0.33469 0.34155 Eigenvalues --- 0.34162 0.34174 0.34243 0.34289 0.34314 Eigenvalues --- 0.34350 0.34379 0.34404 0.34429 0.34459 Eigenvalues --- 0.34475 0.34519 0.34537 0.34600 0.34635 Eigenvalues --- 0.34765 0.34993 0.35234 0.35344 0.35565 Eigenvalues --- 0.35690 0.35950 0.36405 0.36745 0.37226 Eigenvalues --- 0.37745 0.38065 0.38809 0.39616 0.40896 Eigenvalues --- 0.41139 0.41280 0.41729 0.42054 0.42382 Eigenvalues --- 0.43402 0.43857 0.43943 0.43985 0.44036 Eigenvalues --- 0.44062 0.44105 0.44192 0.44279 0.45299 Eigenvalues --- 0.48556 0.50984 0.51332 0.51464 0.51486 Eigenvalues --- 0.51560 0.51660 0.52095 0.59063 0.75602 Eigenvalues --- 7.426861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.80196 0.06538 0.13267 Cosine: 0.956 > 0.840 Length: 0.924 GDIIS step was calculated using 3 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.14106240 RMS(Int)= 0.01563323 Iteration 2 RMS(Cart)= 0.01819585 RMS(Int)= 0.00096268 Iteration 3 RMS(Cart)= 0.00099307 RMS(Int)= 0.00001897 Iteration 4 RMS(Cart)= 0.00000284 RMS(Int)= 0.00001883 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001883 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89047 0.00280 -0.00138 0.00806 0.00668 2.89715 R2 2.72511 -0.00099 -0.00047 0.00404 0.00357 2.72868 R3 2.90475 -0.00001 0.00010 -0.00114 -0.00105 2.90370 R4 2.07566 -0.00006 0.00006 -0.00076 -0.00069 2.07497 R5 2.91793 0.00184 0.00059 -0.00298 -0.00239 2.91554 R6 2.67647 0.00302 0.00078 -0.00281 -0.00203 2.67444 R7 2.08319 -0.00251 -0.00002 -0.00131 -0.00133 2.08186 R8 2.61108 0.00152 0.00046 -0.00035 0.00011 2.61118 R9 2.88890 0.00038 0.00090 -0.00507 -0.00417 2.88473 R10 2.76891 0.00052 0.00015 -0.00056 -0.00041 2.76850 R11 2.07814 0.00044 -0.00007 0.00060 0.00054 2.07867 R12 2.72554 -0.00256 -0.00051 0.00370 0.00319 2.72873 R13 2.91275 0.00132 -0.00018 0.00143 0.00126 2.91402 R14 2.07086 0.00048 -0.00015 0.00035 0.00019 2.07105 R15 1.86815 -0.00117 -0.00044 0.00241 0.00198 1.87012 R16 2.73000 -0.00000 -0.00033 0.00373 0.00342 2.73342 R17 2.94701 -0.00085 -0.00053 0.00006 -0.00046 2.94655 R18 2.07203 -0.00102 0.00011 -0.00008 0.00003 2.07206 R19 2.91954 -0.00093 -0.00061 0.00260 0.00199 2.92153 R20 2.08497 -0.00000 -0.00003 0.00024 0.00020 2.08517 R21 2.07197 0.00008 -0.00002 0.00033 0.00032 2.07228 R22 1.92846 0.00001 0.00003 -0.00031 -0.00029 1.92817 R23 1.93111 0.00011 0.00002 -0.00004 -0.00002 1.93109 R24 2.64350 -0.00303 0.00056 -0.00456 -0.00400 2.63950 R25 2.77503 -0.00022 0.00052 -0.00313 -0.00261 2.77242 R26 2.07440 -0.00012 -0.00011 0.00037 0.00026 2.07466 R27 2.68554 -0.00025 -0.00024 0.00167 0.00143 2.68697 R28 2.90145 0.00136 -0.00023 0.00027 0.00004 2.90149 R29 2.66191 -0.00120 -0.00100 0.00563 0.00464 2.66655 R30 2.09469 0.00059 0.00021 -0.00188 -0.00166 2.09302 R31 2.68130 0.00365 -0.00054 0.00355 0.00302 2.68432 R32 2.91785 -0.00083 -0.00107 0.00530 0.00422 2.92207 R33 2.06459 0.00143 0.00001 0.00076 0.00077 2.06536 R34 1.92507 -0.00005 -0.00002 0.00012 0.00010 1.92517 R35 1.92987 -0.00033 -0.00004 -0.00004 -0.00007 1.92980 R36 2.94327 0.00080 0.00053 -0.00350 -0.00299 2.94028 R37 2.89457 0.00067 -0.00054 0.00324 0.00270 2.89727 R38 2.07137 -0.00019 -0.00014 0.00056 0.00042 2.07180 R39 2.89350 -0.00075 -0.00020 -0.00045 -0.00066 2.89283 R40 2.77795 -0.00121 -0.00024 0.00139 0.00115 2.77910 R41 2.06829 0.00004 0.00009 -0.00045 -0.00036 2.06793 R42 1.84998 0.00080 0.00011 -0.00040 -0.00029 1.84969 R43 2.70511 0.00174 0.00013 0.00054 0.00070 2.70580 R44 2.88093 0.00159 0.00049 -0.00234 -0.00188 2.87905 R45 2.67185 -0.00264 0.00056 -0.00370 -0.00314 2.66871 R46 2.08231 0.00036 -0.00029 0.00168 0.00139 2.08370 R47 2.69735 -0.00047 -0.00007 0.00059 0.00052 2.69786 R48 2.09178 -0.00041 -0.00016 0.00025 0.00009 2.09187 R49 2.67549 -0.00008 0.00013 -0.00069 -0.00056 2.67493 R50 2.08087 0.00017 0.00024 -0.00093 -0.00069 2.08019 R51 2.08854 -0.00011 -0.00000 0.00017 0.00016 2.08870 R52 1.92356 -0.00007 -0.00001 0.00022 0.00021 1.92376 R53 1.93004 -0.00002 -0.00000 0.00015 0.00015 1.93019 R54 2.89766 0.00056 0.00082 -0.00560 -0.00477 2.89289 R55 2.87700 -0.00006 -0.00026 0.00069 0.00043 2.87743 R56 2.07125 -0.00026 0.00016 -0.00150 -0.00134 2.06991 R57 2.89529 0.00065 0.00070 -0.00683 -0.00614 2.88915 R58 2.68388 0.00195 0.00000 0.00135 0.00135 2.68523 R59 2.07951 -0.00016 0.00014 -0.00106 -0.00092 2.07859 R60 1.83077 0.00150 0.00007 0.00030 0.00036 1.83114 R61 1.83226 0.00014 -0.00001 0.00023 0.00022 1.83247 R62 1.82965 0.00024 0.00004 -0.00015 -0.00011 1.82954 R63 2.72730 -0.00245 -0.00139 0.00817 0.00678 2.73408 R64 2.07855 0.00024 -0.00002 0.00049 0.00046 2.07901 R65 2.80331 -0.00215 -0.00112 0.00498 0.00386 2.80717 R66 2.07533 -0.00025 0.00092 -0.00621 -0.00529 2.07004 R67 2.07219 -0.00023 -0.00021 0.00208 0.00187 2.07406 R68 1.84176 -0.00158 0.00014 -0.00091 -0.00076 1.84100 R69 1.82802 0.00054 0.00008 -0.00025 -0.00017 1.82785 R70 1.92084 -0.00043 0.00036 -0.00199 -0.00163 1.91922 R71 1.92226 -0.00042 0.00045 -0.00284 -0.00240 1.91986 A1 1.91013 -0.00267 -0.00031 -0.00266 -0.00300 1.90713 A2 1.95739 0.00139 -0.00099 0.00637 0.00538 1.96277 A3 1.91160 0.00067 0.00150 -0.00887 -0.00738 1.90422 A4 1.87038 0.00151 -0.00014 0.00468 0.00455 1.87492 A5 1.90507 0.00045 0.00074 -0.00306 -0.00236 1.90271 A6 1.90835 -0.00136 -0.00080 0.00363 0.00284 1.91119 A7 1.96426 -0.00206 0.00047 -0.00043 0.00005 1.96431 A8 1.87849 0.00378 -0.00037 0.00307 0.00269 1.88119 A9 1.84792 0.00120 -0.00060 0.00293 0.00233 1.85025 A10 1.91035 -0.00031 0.00051 -0.00444 -0.00393 1.90642 A11 1.91115 0.00037 0.00019 -0.00207 -0.00188 1.90927 A12 1.95154 -0.00300 -0.00025 0.00129 0.00103 1.95257 A13 2.00473 0.00180 0.00086 -0.00663 -0.00576 1.99897 A14 1.90078 0.00005 0.00064 -0.00492 -0.00429 1.89650 A15 1.98979 0.00077 -0.00035 0.00270 0.00236 1.99214 A16 1.86674 0.00015 0.00071 -0.00357 -0.00287 1.86387 A17 1.93454 -0.00074 -0.00024 0.00108 0.00084 1.93538 A18 1.90509 -0.00016 -0.00038 0.00221 0.00183 1.90692 A19 1.86401 -0.00007 -0.00037 0.00257 0.00220 1.86621 A20 1.93989 -0.00372 -0.00219 0.00977 0.00757 1.94746 A21 2.01370 0.00011 0.00117 -0.00669 -0.00552 2.00817 A22 1.85658 0.00173 -0.00051 0.00210 0.00158 1.85817 A23 1.93916 0.00385 -0.00042 0.00592 0.00550 1.94465 A24 1.79216 -0.00022 0.00162 -0.00936 -0.00772 1.78444 A25 1.90678 -0.00189 0.00044 -0.00263 -0.00218 1.90460 A26 1.92846 -0.00275 -0.00001 0.00284 0.00282 1.93128 A27 1.86192 -0.00085 -0.00045 0.00375 0.00326 1.86517 A28 1.92493 0.00066 -0.00163 0.00937 0.00771 1.93264 A29 1.92228 0.00036 0.00008 -0.00260 -0.00250 1.91978 A30 1.91799 -0.00018 0.00042 -0.00167 -0.00119 1.91680 A31 1.88909 0.00120 0.00133 -0.00660 -0.00530 1.88379 A32 1.94544 -0.00117 0.00027 -0.00230 -0.00205 1.94339 A33 1.99414 -0.00086 0.00014 -0.00104 -0.00090 1.99324 A34 1.89801 0.00020 -0.00042 0.00293 0.00251 1.90052 A35 1.90715 0.00023 -0.00008 -0.00014 -0.00023 1.90692 A36 1.88931 0.00052 -0.00011 0.00113 0.00101 1.89032 A37 1.91553 0.00004 0.00031 -0.00147 -0.00115 1.91438 A38 1.85441 -0.00007 0.00016 -0.00139 -0.00123 1.85318 A39 1.86773 0.00069 -0.00017 0.00073 0.00055 1.86829 A40 1.89136 -0.00003 0.00018 -0.00145 -0.00128 1.89008 A41 1.82225 -0.00006 -0.00020 0.00023 0.00002 1.82228 A42 2.09811 -0.01096 -0.00170 0.01095 0.00925 2.10736 A43 1.93877 0.00118 -0.00057 0.00395 0.00339 1.94216 A44 1.90961 -0.00092 0.00004 -0.00049 -0.00047 1.90914 A45 1.88678 0.00000 -0.00043 0.00243 0.00202 1.88880 A46 1.98370 -0.00032 -0.00008 0.00040 0.00033 1.98403 A47 1.88929 -0.00064 0.00117 -0.00681 -0.00565 1.88364 A48 1.85120 0.00069 -0.00012 0.00037 0.00025 1.85145 A49 2.03277 -0.00027 0.00250 -0.00441 -0.00184 2.03093 A50 1.90904 0.00108 -0.00081 0.00327 0.00252 1.91155 A51 1.96327 -0.00132 0.00004 0.00065 0.00067 1.96394 A52 1.86899 -0.00045 -0.00048 -0.00161 -0.00211 1.86688 A53 1.93170 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-0.98799 -0.00100 -0.00180 0.00007 -0.00175 -0.98973 D176 -3.04906 -0.00148 -0.00009 -0.00747 -0.00758 -3.05663 D177 1.08753 -0.00090 -0.00134 -0.00280 -0.00415 1.08337 D178 -3.04368 -0.00019 -0.00498 0.01841 0.01344 -3.03024 D179 1.17844 -0.00067 -0.00327 0.01087 0.00760 1.18605 D180 -0.96816 -0.00010 -0.00452 0.01554 0.01103 -0.95713 D181 1.09216 -0.00008 -0.00434 0.01257 0.00824 1.10041 D182 -0.96891 -0.00056 -0.00262 0.00503 0.00241 -0.96650 D183 -3.11551 0.00002 -0.00387 0.00970 0.00584 -3.10967 D184 1.24425 -0.00005 0.00792 -0.03531 -0.02745 1.21680 D185 -2.89575 -0.00095 0.01084 -0.05908 -0.04829 -2.94404 D186 -0.85620 -0.00017 0.01285 -0.06734 -0.05452 -0.91072 D187 -2.97043 0.00061 0.00958 -0.04414 -0.03451 -3.00494 D188 -0.82724 -0.00029 0.01251 -0.06791 -0.05535 -0.88259 D189 1.21232 0.00049 0.01452 -0.07617 -0.06158 1.15073 D190 -0.81466 0.00024 0.00971 -0.04308 -0.03339 -0.84805 D191 1.32853 -0.00067 0.01264 -0.06686 -0.05423 1.27430 D192 -2.91510 0.00012 0.01464 -0.07512 -0.06046 -2.97556 D193 0.97255 -0.00061 -0.00063 0.00982 0.00918 0.98173 D194 3.11000 -0.00034 -0.00019 0.00537 0.00518 3.11517 D195 -1.11501 0.00013 -0.00035 0.00757 0.00722 -1.10779 D196 3.09102 -0.00101 0.00052 0.00647 0.00699 3.09802 D197 -1.05472 -0.00074 0.00097 0.00202 0.00299 -1.05173 D198 1.00346 -0.00027 0.00081 0.00423 0.00503 1.00849 D199 -1.07458 -0.00115 -0.00048 0.01260 0.01214 -1.06245 D200 1.06286 -0.00088 -0.00004 0.00815 0.00813 1.07099 D201 3.12104 -0.00041 -0.00020 0.01036 0.01017 3.13121 D202 2.89750 0.00130 0.00306 -0.02556 -0.02252 2.87498 D203 0.76311 0.00209 0.00089 -0.01506 -0.01415 0.74895 D204 -1.33127 0.00143 0.00235 -0.02545 -0.02309 -1.35436 D205 -1.67652 0.00085 0.01236 -0.06632 -0.05397 -1.73050 D206 2.50709 0.00088 0.01402 -0.06971 -0.05567 2.45142 D207 0.46645 -0.00009 0.01351 -0.06897 -0.05546 0.41099 D208 -2.22817 0.00108 -0.05940 0.37498 0.31555 -1.91261 D209 1.98709 0.00059 -0.05624 0.35607 0.29975 2.28685 D210 1.94449 0.00056 -0.06117 0.38838 0.32720 2.27168 D211 -0.12344 0.00007 -0.05801 0.36947 0.31140 0.18796 D212 -0.13648 0.00015 -0.06172 0.38819 0.32658 0.19010 D213 -2.20440 -0.00034 -0.05856 0.36927 0.31078 -1.89362 Item Value Threshold Converged? Maximum Force 0.010957 0.002500 NO RMS Force 0.001206 0.001667 YES Maximum Displacement 1.136018 0.010000 NO RMS Displacement 0.148749 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909918 1.277891 -0.199651 2 6 0 -0.444686 0.570817 -0.075128 3 8 0 1.851006 0.394282 -0.846640 4 6 0 0.827644 2.559712 -1.042989 5 6 0 -1.559641 1.512335 0.425642 6 8 0 -0.291758 -0.498346 0.839447 7 6 0 2.694751 -0.277253 0.017332 8 6 0 -0.195033 3.497901 -0.407189 9 7 0 2.112940 3.237484 -1.229926 10 8 0 -2.850338 0.865218 0.404974 11 6 0 -1.609529 2.890513 -0.264282 12 8 0 3.634037 0.696830 0.528369 13 6 0 3.462098 -1.410360 -0.729997 14 6 0 -3.389141 0.384826 -0.790797 15 7 0 -2.553941 3.757985 0.448430 16 6 0 4.753455 0.182516 1.238393 17 6 0 4.906889 -0.963312 -0.994941 18 8 0 2.833840 -1.783546 -1.937126 19 8 0 -2.950965 -0.938673 -1.063044 20 6 0 -4.930220 0.366926 -0.665211 21 6 0 5.635332 -0.721498 0.329563 22 6 0 4.373433 -0.521743 2.546146 23 7 0 5.536739 -1.933467 -1.903159 24 6 0 -3.179694 -1.852479 0.015305 25 6 0 -5.284155 -0.577604 0.476602 26 8 0 -5.425893 1.675011 -0.471321 27 8 0 6.892074 -0.134694 -0.008729 28 8 0 3.652267 0.395294 3.347797 29 6 0 -4.693058 -1.963581 0.217505 30 6 0 -2.508115 -3.153861 -0.401723 31 8 0 -6.697301 -0.639705 0.611897 32 8 0 -5.045085 -2.778224 1.360181 33 7 0 -1.029039 -3.016087 -0.395818 34 1 0 1.281085 1.522792 0.804303 35 1 0 -0.694871 0.213098 -1.086626 36 1 0 0.474818 2.261261 -2.041194 37 1 0 -1.387886 1.653991 1.498745 38 1 0 -0.519676 -1.360332 0.410034 39 1 0 2.124440 -0.673768 0.865743 40 1 0 0.160968 3.787184 0.596370 41 1 0 -0.248151 4.424415 -0.991391 42 1 0 2.790733 2.524171 -1.499901 43 1 0 2.438253 3.565326 -0.318362 44 1 0 -2.022480 2.754956 -1.272450 45 1 0 3.496064 -2.282112 -0.047629 46 1 0 -3.091897 0.972952 -1.662732 47 1 0 -2.757091 4.575635 -0.124315 48 1 0 -2.111437 4.115135 1.296664 49 1 0 5.327247 1.075587 1.512557 50 1 0 4.872671 -0.006191 -1.524324 51 1 0 3.570320 -2.152696 -2.465707 52 1 0 -5.326895 -0.057267 -1.602516 53 1 0 5.803080 -1.697373 0.824445 54 1 0 3.786641 -1.430299 2.341366 55 1 0 5.309682 -0.845834 3.036119 56 1 0 6.394563 -1.532748 -2.277202 57 1 0 5.819779 -2.770009 -1.389968 58 1 0 -2.708701 -1.477053 0.930187 59 1 0 -4.828712 -0.168683 1.390508 60 1 0 -6.244302 1.595159 0.041301 61 1 0 7.408937 -0.022041 0.803974 62 1 0 3.197376 -0.097906 4.045752 63 1 0 -5.160030 -2.371609 -0.691237 64 1 0 -2.824389 -3.941566 0.290688 65 1 0 -2.870150 -3.425045 -1.401723 66 1 0 -6.853140 -1.424563 1.167603 67 1 0 -5.277484 -3.662218 1.043746 68 1 0 -0.648068 -3.020792 -1.337249 69 1 0 -0.584751 -3.781021 0.103815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2212575 0.0652923 0.0577624 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4055.7713192093 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.91144904 A.U. after 12 cycles Convg = 0.1927D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013328865 RMS 0.001466110 Step number 47 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 8.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00009 0.00056 0.00282 0.00340 0.00382 Eigenvalues --- 0.00482 0.00495 0.00518 0.00643 0.00674 Eigenvalues --- 0.00729 0.00767 0.00798 0.00899 0.00978 Eigenvalues --- 0.01113 0.01182 0.01296 0.01301 0.01367 Eigenvalues --- 0.01406 0.01591 0.01825 0.01911 0.02070 Eigenvalues --- 0.02563 0.03002 0.03048 0.03155 0.03596 Eigenvalues --- 0.03672 0.03744 0.03952 0.04057 0.04126 Eigenvalues --- 0.04244 0.04316 0.04335 0.04425 0.04497 Eigenvalues --- 0.04509 0.04636 0.04673 0.04707 0.04809 Eigenvalues --- 0.04876 0.04881 0.04947 0.04993 0.05095 Eigenvalues --- 0.05206 0.05219 0.05270 0.05345 0.05372 Eigenvalues --- 0.05430 0.05526 0.05653 0.05704 0.05760 Eigenvalues --- 0.05888 0.05924 0.05981 0.06027 0.06391 Eigenvalues --- 0.06443 0.06637 0.06705 0.06880 0.06910 Eigenvalues --- 0.07013 0.07234 0.07451 0.07482 0.07952 Eigenvalues --- 0.08438 0.08587 0.08764 0.08926 0.09227 Eigenvalues --- 0.09327 0.09946 0.10350 0.10405 0.10806 Eigenvalues --- 0.11136 0.12132 0.12240 0.12612 0.12887 Eigenvalues --- 0.12994 0.13860 0.14879 0.15263 0.15688 Eigenvalues --- 0.15927 0.15982 0.15993 0.15999 0.16014 Eigenvalues --- 0.16028 0.16054 0.16061 0.16087 0.16185 Eigenvalues --- 0.16218 0.16238 0.16262 0.16467 0.16597 Eigenvalues --- 0.17000 0.17626 0.17765 0.18133 0.18635 Eigenvalues --- 0.19143 0.19562 0.19785 0.20148 0.20452 Eigenvalues --- 0.20824 0.21096 0.21757 0.22244 0.22893 Eigenvalues --- 0.24713 0.25549 0.25898 0.26116 0.26491 Eigenvalues --- 0.26885 0.27143 0.27214 0.27275 0.27328 Eigenvalues --- 0.27683 0.27875 0.28203 0.28772 0.29581 Eigenvalues --- 0.30273 0.32506 0.32867 0.33507 0.34123 Eigenvalues --- 0.34158 0.34175 0.34201 0.34288 0.34313 Eigenvalues --- 0.34351 0.34356 0.34399 0.34429 0.34452 Eigenvalues --- 0.34466 0.34518 0.34530 0.34603 0.34635 Eigenvalues --- 0.34794 0.35010 0.35227 0.35357 0.35552 Eigenvalues --- 0.35718 0.35947 0.36380 0.36969 0.37604 Eigenvalues --- 0.37864 0.38205 0.38880 0.39762 0.40824 Eigenvalues --- 0.41082 0.41298 0.41736 0.41996 0.42504 Eigenvalues --- 0.43366 0.43747 0.43911 0.43977 0.44038 Eigenvalues --- 0.44071 0.44109 0.44197 0.44277 0.45730 Eigenvalues --- 0.47296 0.50393 0.51343 0.51411 0.51474 Eigenvalues --- 0.51520 0.51629 0.51921 0.58309 0.97885 Eigenvalues --- 5.846031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.97428 0.02572 Cosine: 1.000 > 0.970 Length: 0.993 GDIIS step was calculated using 2 of the last 47 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.10531372 RMS(Int)= 0.01418143 Iteration 2 RMS(Cart)= 0.01524255 RMS(Int)= 0.00079717 Iteration 3 RMS(Cart)= 0.00080414 RMS(Int)= 0.00017580 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00017580 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017580 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89715 0.00136 -0.00011 0.00776 0.00766 2.90481 R2 2.72868 -0.00126 -0.00006 0.00424 0.00418 2.73286 R3 2.90370 -0.00052 0.00002 -0.00113 -0.00114 2.90257 R4 2.07497 -0.00001 0.00001 -0.00139 -0.00138 2.07359 R5 2.91554 0.00231 0.00004 -0.00257 -0.00254 2.91301 R6 2.67444 0.00292 0.00003 0.00269 0.00273 2.67717 R7 2.08186 -0.00240 0.00002 -0.00447 -0.00445 2.07741 R8 2.61118 0.00118 -0.00000 0.00696 0.00695 2.61814 R9 2.88473 0.00120 0.00007 -0.00459 -0.00452 2.88021 R10 2.76850 0.00055 0.00001 -0.00019 -0.00018 2.76832 R11 2.07867 0.00034 -0.00001 0.00106 0.00106 2.07973 R12 2.72873 -0.00296 -0.00005 0.00272 0.00267 2.73140 R13 2.91402 0.00131 -0.00002 -0.00027 -0.00027 2.91375 R14 2.07105 0.00051 -0.00000 -0.00059 -0.00060 2.07046 R15 1.87012 -0.00080 -0.00003 -0.00429 -0.00432 1.86580 R16 2.73342 -0.00087 -0.00006 0.00759 0.00725 2.74067 R17 2.94655 -0.00116 0.00001 -0.00876 -0.00892 2.93763 R18 2.07206 -0.00105 -0.00000 0.00055 0.00055 2.07261 R19 2.92153 -0.00129 -0.00003 0.00091 0.00087 2.92240 R20 2.08517 -0.00012 -0.00000 0.00039 0.00039 2.08556 R21 2.07228 0.00002 -0.00001 0.00086 0.00085 2.07314 R22 1.92817 0.00017 0.00000 -0.00048 -0.00047 1.92770 R23 1.93109 0.00012 0.00000 0.00030 0.00030 1.93139 R24 2.63950 -0.00350 0.00006 -0.00509 -0.00502 2.63448 R25 2.77242 0.00033 0.00004 -0.00411 -0.00407 2.76835 R26 2.07466 -0.00000 -0.00000 -0.00042 -0.00042 2.07424 R27 2.68697 -0.00071 -0.00002 0.00186 0.00172 2.68869 R28 2.90149 0.00127 -0.00000 -0.00202 -0.00189 2.89960 R29 2.66655 -0.00203 -0.00008 0.00458 0.00450 2.67105 R30 2.09302 0.00099 0.00003 -0.00350 -0.00348 2.08954 R31 2.68432 0.00424 -0.00005 0.00225 0.00224 2.68656 R32 2.92207 -0.00161 -0.00007 0.00111 0.00108 2.92315 R33 2.06536 0.00145 -0.00001 0.00228 0.00227 2.06763 R34 1.92517 0.00004 -0.00000 0.00006 0.00006 1.92522 R35 1.92980 -0.00035 0.00000 -0.00052 -0.00052 1.92928 R36 2.94028 0.00157 0.00005 -0.00380 -0.00359 2.93669 R37 2.89727 0.00016 -0.00004 0.00273 0.00268 2.89996 R38 2.07180 -0.00036 -0.00001 0.00002 0.00002 2.07181 R39 2.89283 -0.00071 0.00001 -0.00532 -0.00506 2.88778 R40 2.77910 -0.00153 -0.00002 0.00063 0.00061 2.77971 R41 2.06793 0.00012 0.00001 0.00001 0.00001 2.06794 R42 1.84969 0.00101 0.00000 0.00016 0.00017 1.84985 R43 2.70580 0.00361 -0.00001 0.00667 0.00669 2.71250 R44 2.87905 0.00214 0.00003 -0.00154 -0.00154 2.87752 R45 2.66871 -0.00190 0.00005 -0.00549 -0.00544 2.66327 R46 2.08370 0.00012 -0.00002 0.00214 0.00212 2.08582 R47 2.69786 -0.00055 -0.00001 0.00071 0.00070 2.69857 R48 2.09187 -0.00058 -0.00000 -0.00165 -0.00165 2.09022 R49 2.67493 -0.00015 0.00001 -0.00084 -0.00083 2.67411 R50 2.08019 0.00031 0.00001 0.00050 0.00051 2.08070 R51 2.08870 -0.00009 -0.00000 0.00061 0.00061 2.08931 R52 1.92376 -0.00013 -0.00000 0.00068 0.00068 1.92444 R53 1.93019 -0.00002 -0.00000 0.00049 0.00049 1.93067 R54 2.89289 0.00181 0.00008 -0.00649 -0.00645 2.88643 R55 2.87743 -0.00027 -0.00001 -0.00246 -0.00247 2.87496 R56 2.06991 -0.00044 0.00002 -0.00304 -0.00302 2.06689 R57 2.88915 0.00159 0.00010 -0.01249 -0.01244 2.87672 R58 2.68523 0.00168 -0.00002 0.00520 0.00518 2.69041 R59 2.07859 -0.00003 0.00001 -0.00176 -0.00174 2.07684 R60 1.83114 0.00162 -0.00001 0.00239 0.00238 1.83352 R61 1.83247 0.00007 -0.00000 0.00066 0.00066 1.83313 R62 1.82954 0.00025 0.00000 0.00018 0.00018 1.82971 R63 2.73408 -0.00397 -0.00011 0.00637 0.00626 2.74035 R64 2.07901 0.00002 -0.00001 0.00137 0.00136 2.08037 R65 2.80717 -0.00430 -0.00006 -0.00913 -0.00919 2.79798 R66 2.07004 0.00030 0.00009 -0.00512 -0.00503 2.06501 R67 2.07406 0.00037 -0.00003 0.00542 0.00539 2.07945 R68 1.84100 -0.00129 0.00001 -0.00149 -0.00147 1.83953 R69 1.82785 0.00054 0.00000 0.00033 0.00033 1.82818 R70 1.91922 0.00029 0.00003 -0.00078 -0.00075 1.91846 R71 1.91986 0.00008 0.00004 -0.00271 -0.00267 1.91719 A1 1.90713 -0.00299 0.00005 -0.01166 -0.01161 1.89552 A2 1.96277 0.00110 -0.00009 0.00697 0.00678 1.96954 A3 1.90422 0.00123 0.00012 -0.00871 -0.00857 1.89565 A4 1.87492 0.00132 -0.00007 0.00568 0.00567 1.88060 A5 1.90271 0.00075 0.00004 0.00413 0.00406 1.90677 A6 1.91119 -0.00143 -0.00005 0.00378 0.00377 1.91496 A7 1.96431 -0.00166 -0.00000 0.00488 0.00481 1.96912 A8 1.88119 0.00358 -0.00004 0.00086 0.00085 1.88204 A9 1.85025 0.00112 -0.00004 -0.00532 -0.00535 1.84491 A10 1.90642 0.00022 0.00006 -0.00195 -0.00186 1.90456 A11 1.90927 0.00006 0.00003 -0.00024 -0.00020 1.90907 A12 1.95257 -0.00337 -0.00002 0.00186 0.00184 1.95441 A13 1.99897 0.00373 0.00009 -0.00371 -0.00362 1.99535 A14 1.89650 0.00035 0.00007 0.00097 0.00097 1.89747 A15 1.99214 0.00025 -0.00004 0.00024 0.00026 1.99240 A16 1.86387 0.00044 0.00005 -0.00547 -0.00545 1.85842 A17 1.93538 -0.00037 -0.00001 -0.00012 -0.00012 1.93526 A18 1.90692 -0.00060 -0.00003 0.00079 0.00078 1.90770 A19 1.86621 -0.00009 -0.00004 0.00346 0.00341 1.86962 A20 1.94746 -0.00368 -0.00012 0.00143 0.00133 1.94879 A21 2.00817 0.00000 0.00009 -0.00956 -0.00958 1.99859 A22 1.85817 0.00206 -0.00003 0.00012 0.00004 1.85821 A23 1.94465 0.00341 -0.00009 0.02148 0.02143 1.96608 A24 1.78444 0.00006 0.00013 -0.01144 -0.01129 1.77315 A25 1.90460 -0.00190 0.00004 -0.00362 -0.00358 1.90102 A26 1.93128 -0.00672 -0.00005 0.00546 0.00541 1.93669 A27 1.86517 -0.00070 -0.00005 0.00234 0.00276 1.86794 A28 1.93264 -0.00079 -0.00013 0.00382 0.00411 1.93675 A29 1.91978 0.00112 0.00004 -0.00488 -0.00505 1.91473 A30 1.91680 0.00036 0.00002 0.00532 0.00381 1.92061 A31 1.88379 0.00126 0.00009 -0.00156 -0.00099 1.88281 A32 1.94339 -0.00118 0.00003 -0.00484 -0.00448 1.93890 A33 1.99324 -0.00116 0.00001 -0.00044 -0.00051 1.99273 A34 1.90052 0.00032 -0.00004 0.00515 0.00515 1.90567 A35 1.90692 0.00032 0.00000 -0.00335 -0.00334 1.90358 A36 1.89032 0.00066 -0.00002 0.00119 0.00115 1.89147 A37 1.91438 -0.00002 0.00002 0.00020 0.00027 1.91465 A38 1.85318 -0.00004 0.00002 -0.00284 -0.00283 1.85035 A39 1.86829 0.00064 -0.00001 0.00068 0.00067 1.86896 A40 1.89008 0.00007 0.00002 -0.00215 -0.00213 1.88795 A41 1.82228 -0.00007 -0.00000 -0.00034 -0.00034 1.82194 A42 2.10736 -0.01333 -0.00015 0.01811 0.01796 2.12533 A43 1.94216 0.00088 -0.00006 -0.00135 -0.00149 1.94067 A44 1.90914 -0.00078 0.00001 -0.00038 -0.00036 1.90878 A45 1.88880 0.00007 -0.00003 0.00375 0.00376 1.89256 A46 1.98403 -0.00011 -0.00001 -0.00090 -0.00086 1.98317 A47 1.88364 -0.00060 0.00009 -0.00009 0.00001 1.88365 A48 1.85145 0.00054 -0.00000 -0.00070 -0.00072 1.85073 A49 2.03093 -0.00077 0.00003 0.02667 0.02492 2.05585 A50 1.91155 0.00084 -0.00004 0.00032 -0.00085 1.91071 A51 1.96394 -0.00166 -0.00001 0.00049 0.00091 1.96485 A52 1.86688 -0.00024 0.00003 -0.01289 -0.01263 1.85425 A53 1.92660 0.00080 0.00008 0.00370 0.00421 1.93081 A54 1.88243 -0.00030 -0.00001 0.00482 0.00501 1.88744 A55 1.90979 0.00056 -0.00006 0.00330 0.00300 1.91279 A56 1.94501 -0.00278 -0.00018 0.00501 0.00487 1.94988 A57 1.89537 0.00539 0.00001 0.02013 0.02009 1.91546 A58 1.97469 -0.00273 -0.00009 0.00755 0.00755 1.98224 A59 1.88832 -0.00105 0.00007 -0.01132 -0.01131 1.87700 A60 1.83856 0.00020 0.00010 -0.00826 -0.00840 1.83016 A61 1.91992 0.00081 0.00009 -0.01524 -0.01527 1.90465 A62 1.90690 0.00076 0.00002 -0.00317 -0.00315 1.90375 A63 1.90855 -0.00023 -0.00003 0.00428 0.00425 1.91280 A64 1.84698 0.00013 0.00001 -0.00033 -0.00031 1.84667 A65 1.94411 0.00061 -0.00006 0.01692 0.01644 1.96055 A66 1.97899 -0.00082 -0.00003 0.00077 0.00084 1.97982 A67 1.81549 0.00006 0.00001 -0.00393 -0.00379 1.81170 A68 1.95177 0.00008 0.00006 0.00190 0.00179 1.95356 A69 1.89939 -0.00078 -0.00005 -0.00783 -0.00757 1.89183 A70 1.86565 0.00085 0.00007 -0.01018 -0.01025 1.85540 A71 1.92246 -0.00088 -0.00007 -0.00845 -0.00883 1.91363 A72 1.89389 0.00136 0.00003 0.00462 0.00490 1.89879 A73 1.88463 -0.00045 0.00004 0.00275 0.00270 1.88733 A74 2.02055 -0.00068 -0.00004 0.00432 0.00443 2.02497 A75 1.87055 0.00043 0.00008 -0.00364 -0.00356 1.86699 A76 1.86672 0.00024 -0.00002 0.00057 0.00050 1.86721 A77 1.79949 0.00053 0.00005 0.00167 0.00173 1.80122 A78 1.98342 -0.00031 0.00002 -0.01668 -0.01651 1.96690 A79 1.87504 0.00201 -0.00002 0.00493 0.00481 1.87986 A80 1.92862 -0.00039 -0.00010 0.01010 0.01005 1.93867 A81 1.86915 -0.00095 0.00009 -0.01260 -0.01248 1.85667 A82 1.97122 -0.00073 0.00009 -0.01413 -0.01402 1.95721 A83 1.89125 -0.00022 0.00002 -0.00108 -0.00101 1.89024 A84 1.92493 0.00028 -0.00009 0.01236 0.01226 1.93719 A85 1.90441 -0.00018 0.00005 0.00111 0.00078 1.90519 A86 1.98071 -0.00033 -0.00003 -0.00071 -0.00049 1.98022 A87 1.91449 0.00007 0.00001 -0.00308 -0.00312 1.91137 A88 1.85333 0.00080 0.00008 -0.00402 -0.00382 1.84952 A89 1.89617 -0.00013 -0.00008 0.00593 0.00595 1.90212 A90 1.91228 -0.00022 -0.00002 0.00115 0.00107 1.91335 A91 1.88784 0.00064 0.00001 -0.00160 -0.00161 1.88623 A92 1.93113 -0.00041 -0.00007 0.00663 0.00657 1.93769 A93 1.87848 0.00033 0.00009 -0.00617 -0.00608 1.87240 A94 1.94817 -0.00000 -0.00001 -0.00151 -0.00152 1.94666 A95 1.95030 -0.00044 -0.00002 0.00022 0.00019 1.95049 A96 1.86711 -0.00012 0.00001 0.00242 0.00243 1.86954 A97 1.90512 0.00062 0.00004 -0.00661 -0.00658 1.89854 A98 1.92696 -0.00140 -0.00002 0.00063 0.00060 1.92756 A99 1.84781 0.00043 0.00003 -0.00353 -0.00351 1.84431 A100 1.87938 -0.00013 -0.00009 0.00857 0.00833 1.88771 A101 1.84287 -0.00134 0.00013 -0.01423 -0.01405 1.82882 A102 1.91942 0.00093 -0.00007 0.00260 0.00261 1.92203 A103 1.99343 0.00365 0.00025 -0.00465 -0.00438 1.98905 A104 1.91733 -0.00111 -0.00005 -0.00426 -0.00428 1.91305 A105 1.90926 -0.00196 -0.00017 0.01183 0.01165 1.92091 A106 1.92324 -0.00002 0.00013 -0.01095 -0.01085 1.91238 A107 1.90656 -0.00083 -0.00004 0.00483 0.00489 1.91144 A108 1.87132 0.00065 0.00003 -0.00865 -0.00862 1.86270 A109 1.94015 0.00057 -0.00001 0.00508 0.00505 1.94520 A110 1.89414 0.00013 -0.00011 0.01237 0.01223 1.90638 A111 1.92721 -0.00049 -0.00001 -0.00327 -0.00333 1.92389 A112 1.86789 -0.00128 0.00008 -0.00906 -0.00898 1.85891 A113 1.89480 -0.00052 -0.00004 0.00425 0.00421 1.89901 A114 1.89402 -0.00038 -0.00003 0.00324 0.00320 1.89723 A115 1.91644 -0.00070 -0.00001 -0.01083 -0.01090 1.90554 A116 1.96678 0.00076 0.00013 -0.00766 -0.00742 1.95936 A117 1.91497 -0.00092 -0.00005 0.00887 0.00878 1.92375 A118 1.85721 -0.00003 -0.00013 0.01067 0.01049 1.86770 A119 1.88819 0.00127 0.00006 -0.00108 -0.00096 1.88723 A120 1.91800 -0.00032 0.00000 0.00007 0.00006 1.91806 A121 1.93777 -0.00519 -0.00013 -0.00973 -0.01000 1.92777 A122 1.89033 0.00306 0.00006 0.00127 0.00103 1.89136 A123 1.89149 0.00103 0.00011 -0.00895 -0.00884 1.88265 A124 1.93014 -0.00045 0.00031 -0.02479 -0.02456 1.90558 A125 1.93368 0.00229 -0.00034 0.03695 0.03671 1.97039 A126 1.87864 -0.00055 0.00001 0.00526 0.00541 1.88405 A127 1.82203 0.00222 0.00000 0.00160 0.00160 1.82363 A128 1.89091 -0.00083 0.00003 -0.00351 -0.00348 1.88743 A129 1.94914 -0.00020 -0.00015 0.00741 0.00723 1.95637 A130 1.94717 -0.00168 -0.00016 0.00492 0.00473 1.95190 A131 1.86329 0.00102 -0.00004 0.00257 0.00248 1.86577 D1 -3.00178 0.00022 0.00009 0.01130 0.01145 -2.99034 D2 1.17812 -0.00142 0.00004 0.01013 0.01021 1.18833 D3 -0.91525 0.00007 0.00010 0.01036 0.01049 -0.90476 D4 -0.92144 0.00058 -0.00003 0.01502 0.01502 -0.90642 D5 -3.02472 -0.00107 -0.00008 0.01385 0.01378 -3.01094 D6 1.16510 0.00042 -0.00002 0.01407 0.01406 1.17916 D7 1.20264 0.00035 -0.00006 0.01834 0.01826 1.22089 D8 -0.90065 -0.00130 -0.00011 0.01717 0.01702 -0.88363 D9 -2.99401 0.00019 -0.00005 0.01739 0.01730 -2.97671 D10 -1.71990 -0.00176 -0.00006 -0.00573 -0.00584 -1.72574 D11 2.42931 -0.00213 0.00006 -0.01076 -0.01062 2.41869 D12 0.35979 -0.00158 0.00014 -0.02071 -0.02060 0.33919 D13 1.01154 0.00078 0.00003 -0.02187 -0.02184 0.98970 D14 -3.10189 0.00075 0.00004 -0.02111 -0.02106 -3.12295 D15 -1.04351 0.00107 0.00001 -0.02034 -0.02032 -1.06383 D16 3.11058 -0.00138 -0.00001 -0.02835 -0.02836 3.08222 D17 -1.00285 -0.00142 0.00000 -0.02759 -0.02758 -1.03043 D18 1.05554 -0.00109 -0.00003 -0.02682 -0.02684 1.02869 D19 -1.10857 -0.00051 -0.00003 -0.01810 -0.01813 -1.12669 D20 1.06119 -0.00055 -0.00002 -0.01734 -0.01735 1.04384 D21 3.11957 -0.00022 -0.00005 -0.01658 -0.01661 3.10296 D22 3.03850 0.00053 -0.00011 0.02710 0.02697 3.06547 D23 0.80087 -0.00093 0.00005 0.00393 0.00397 0.80484 D24 -1.31134 -0.00001 -0.00003 0.01443 0.01439 -1.29695 D25 -1.15597 0.00412 -0.00012 0.02999 0.02985 -1.12612 D26 2.88958 0.00266 0.00004 0.00682 0.00685 2.89643 D27 0.77738 0.00358 -0.00004 0.01731 0.01727 0.79464 D28 0.98658 0.00012 -0.00008 0.03089 0.03081 1.01739 D29 -1.25105 -0.00133 0.00008 0.00772 0.00781 -1.24325 D30 2.91993 -0.00042 -0.00000 0.01822 0.01822 2.93815 D31 -2.11621 -0.00016 -0.00209 0.13105 0.12893 -1.98728 D32 2.02769 -0.00048 -0.00210 0.12573 0.12366 2.15134 D33 -0.08878 0.00149 -0.00217 0.12615 0.12398 0.03519 D34 -1.25831 -0.00337 -0.00052 0.06636 0.06517 -1.19313 D35 2.93777 -0.00294 -0.00044 0.05636 0.05652 2.99428 D36 0.78229 -0.00167 -0.00043 0.06327 0.06290 0.84520 D37 -1.00854 -0.00035 0.00002 0.00252 0.00262 -1.00592 D38 1.10657 -0.00004 -0.00003 0.00752 0.00754 1.11411 D39 3.12355 0.00026 -0.00002 0.00514 0.00518 3.12873 D40 3.07161 -0.00067 0.00002 0.00161 0.00167 3.07328 D41 -1.09646 -0.00036 -0.00002 0.00661 0.00660 -1.08987 D42 0.92052 -0.00006 -0.00001 0.00423 0.00423 0.92475 D43 1.01896 0.00004 0.00009 -0.00304 -0.00291 1.01605 D44 3.13407 0.00035 0.00005 0.00196 0.00202 3.13608 D45 -1.13213 0.00065 0.00006 -0.00041 -0.00035 -1.13249 D46 0.82280 0.00043 -0.00001 -0.02323 -0.02323 0.79957 D47 -1.13291 0.00018 -0.00001 -0.02217 -0.02218 -1.15509 D48 2.97161 0.00079 0.00004 -0.02187 -0.02184 2.94976 D49 1.01589 0.00054 0.00004 -0.02081 -0.02079 0.99510 D50 -1.23424 -0.00020 -0.00002 -0.01889 -0.01890 -1.25314 D51 3.09323 -0.00046 -0.00003 -0.01783 -0.01785 3.07538 D52 -1.05094 0.00341 0.00042 -0.02757 -0.02720 -1.07815 D53 1.22019 0.00318 0.00036 -0.02123 -0.02079 1.19939 D54 -3.03076 0.00250 0.00043 -0.02229 -0.02188 -3.05264 D55 -0.77145 -0.00107 0.00007 -0.02221 -0.02211 -0.79356 D56 -2.97812 -0.00099 0.00011 -0.01978 -0.01965 -2.99777 D57 1.29535 -0.00125 0.00013 -0.02079 -0.02065 1.27470 D58 -3.01049 0.00101 0.00025 -0.03536 -0.03510 -3.04559 D59 1.06602 0.00110 0.00029 -0.03293 -0.03264 1.03339 D60 -0.94369 0.00084 0.00031 -0.03394 -0.03363 -0.97733 D61 1.31524 0.00019 0.00012 -0.03107 -0.03092 1.28432 D62 -0.89144 0.00028 0.00017 -0.02864 -0.02846 -0.91989 D63 -2.90115 0.00002 0.00018 -0.02965 -0.02946 -2.93061 D64 -2.93894 0.00102 0.00044 0.09378 0.09433 -2.84461 D65 -0.84165 -0.00014 0.00027 0.10274 0.10310 -0.73855 D66 1.27998 -0.00058 0.00038 0.09907 0.09930 1.37928 D67 1.80771 -0.00081 -0.00054 -0.07947 -0.08001 1.72770 D68 -0.34208 -0.00130 -0.00061 -0.08480 -0.08545 -0.42752 D69 -2.43982 -0.00085 -0.00056 -0.08070 -0.08143 -2.52126 D70 -0.24811 0.00031 -0.00042 -0.08795 -0.08832 -0.33643 D71 -2.39790 -0.00019 -0.00049 -0.09328 -0.09376 -2.49165 D72 1.78754 0.00026 -0.00043 -0.08918 -0.08974 1.69780 D73 -2.33366 -0.00076 -0.00056 -0.08641 -0.08672 -2.42038 D74 1.79974 -0.00125 -0.00063 -0.09174 -0.09216 1.70758 D75 -0.29801 -0.00080 -0.00057 -0.08764 -0.08814 -0.38615 D76 0.89236 0.00076 -0.00014 0.02233 0.02221 0.91457 D77 3.05719 0.00033 -0.00018 0.02006 0.01989 3.07708 D78 -1.17754 0.00053 -0.00013 0.01860 0.01849 -1.15905 D79 -1.22839 0.00063 -0.00009 0.01516 0.01510 -1.21329 D80 0.93644 0.00020 -0.00012 0.01289 0.01278 0.94922 D81 2.98490 0.00040 -0.00007 0.01142 0.01138 2.99628 D82 3.03941 0.00032 -0.00011 0.01778 0.01768 3.05709 D83 -1.07895 -0.00011 -0.00015 0.01551 0.01536 -1.06359 D84 0.96951 0.00010 -0.00010 0.01404 0.01396 0.98347 D85 1.51791 -0.00306 0.00161 -0.07658 -0.07507 1.44284 D86 -2.68693 -0.00261 0.00159 -0.07470 -0.07310 -2.76003 D87 -0.55008 0.00047 0.00166 -0.07461 -0.07286 -0.62294 D88 -2.90555 0.00021 0.00030 -0.01087 -0.01061 -2.91615 D89 1.36363 -0.00023 0.00030 -0.01109 -0.01083 1.35280 D90 1.19504 -0.00026 0.00037 -0.00813 -0.00772 1.18731 D91 -0.81897 -0.00070 0.00037 -0.00835 -0.00795 -0.82692 D92 -0.87202 0.00019 0.00026 -0.00704 -0.00677 -0.87879 D93 -2.88603 -0.00025 0.00026 -0.00726 -0.00700 -2.89302 D94 1.08229 0.00008 0.00009 -0.05915 -0.05970 1.02259 D95 -1.13761 0.00014 0.00007 -0.07659 -0.07695 -1.21456 D96 3.12549 -0.00051 0.00000 -0.06246 -0.06289 3.06260 D97 1.08846 -0.00030 0.00020 0.04621 0.04617 1.13463 D98 -2.96635 -0.00082 0.00011 0.04910 0.04910 -2.91725 D99 -0.94884 -0.00007 0.00012 0.05363 0.05370 -0.89515 D100 -3.02301 -0.00127 0.00021 0.04959 0.04963 -2.97339 D101 -0.79464 -0.00179 0.00013 0.05248 0.05256 -0.74208 D102 1.22287 -0.00104 0.00014 0.05700 0.05716 1.28002 D103 -0.93735 -0.00031 0.00018 0.05868 0.05885 -0.87850 D104 1.29103 -0.00082 0.00010 0.06157 0.06179 1.35282 D105 -2.97465 -0.00008 0.00011 0.06610 0.06638 -2.90827 D106 2.70780 -0.00052 -0.00054 -0.01996 -0.02090 2.68690 D107 0.56645 -0.00102 -0.00054 -0.02342 -0.02355 0.54290 D108 -1.50259 -0.00149 -0.00054 -0.03359 -0.03414 -1.53673 D109 0.92935 0.00487 -0.00019 0.01992 0.01978 0.94912 D110 -1.15320 0.00058 -0.00014 -0.00063 -0.00062 -1.15381 D111 3.07720 0.00004 -0.00034 0.02672 0.02639 3.10359 D112 -1.06982 0.00022 0.00002 0.00658 0.00661 -1.06321 D113 1.08767 0.00041 0.00007 -0.00135 -0.00127 1.08640 D114 -3.09842 -0.00005 -0.00004 0.01171 0.01166 -3.08677 D115 1.04379 -0.00060 -0.00015 0.01775 0.01754 1.06132 D116 -3.08191 -0.00041 -0.00010 0.00982 0.00966 -3.07225 D117 -0.98482 -0.00087 -0.00020 0.02287 0.02258 -0.96224 D118 3.04364 -0.00051 0.00006 -0.00635 -0.00616 3.03748 D119 -1.08205 -0.00032 0.00011 -0.01428 -0.01404 -1.09610 D120 1.01504 -0.00078 0.00001 -0.00122 -0.00112 1.01392 D121 -0.15700 0.00006 -0.00026 0.00937 0.00906 -0.14794 D122 1.90570 0.00074 -0.00015 0.00462 0.00449 1.91019 D123 -2.23228 0.00028 -0.00019 0.00331 0.00320 -2.22908 D124 2.07761 -0.00049 -0.00030 0.02573 0.02537 2.10298 D125 -2.14288 0.00019 -0.00019 0.02099 0.02080 -2.12208 D126 0.00232 -0.00027 -0.00023 0.01968 0.01951 0.02183 D127 -2.14853 0.00010 -0.00021 0.00938 0.00910 -2.13944 D128 -0.08584 0.00078 -0.00010 0.00463 0.00452 -0.08131 D129 2.05936 0.00032 -0.00014 0.00332 0.00324 2.06260 D130 -0.99291 -0.00002 0.00008 -0.07598 -0.07611 -1.06902 D131 1.14601 0.00014 0.00003 -0.07473 -0.07491 1.07110 D132 -3.10282 -0.00005 0.00005 -0.07181 -0.07198 3.10839 D133 3.07439 -0.00023 0.00014 -0.10136 -0.10098 2.97341 D134 -1.06987 -0.00008 0.00009 -0.10011 -0.09978 -1.16965 D135 0.96449 -0.00026 0.00011 -0.09719 -0.09685 0.86764 D136 0.99727 0.00014 0.00012 -0.08653 -0.08644 0.91083 D137 3.13619 0.00029 0.00007 -0.08528 -0.08524 3.05095 D138 -1.11264 0.00011 0.00009 -0.08236 -0.08231 -1.19494 D139 -0.86146 0.00061 0.00016 -0.00042 0.00011 -0.86136 D140 -3.00246 0.00063 0.00012 0.00221 0.00252 -2.99994 D141 1.22520 0.00052 0.00015 0.00001 0.00031 1.22552 D142 -3.01782 0.00002 0.00021 -0.00297 -0.00257 -3.02040 D143 1.12436 0.00004 0.00018 -0.00035 -0.00015 1.12420 D144 -0.93116 -0.00007 0.00020 -0.00254 -0.00237 -0.93353 D145 1.18461 -0.00016 0.00021 -0.00375 -0.00338 1.18123 D146 -0.95639 -0.00014 0.00017 -0.00113 -0.00096 -0.95735 D147 -3.01191 -0.00025 0.00020 -0.00333 -0.00317 -3.01508 D148 2.88640 0.00017 0.00008 0.04025 0.04036 2.92676 D149 -1.37247 0.00026 0.00013 0.03249 0.03266 -1.33981 D150 -1.22555 -0.00040 -0.00003 0.03594 0.03586 -1.18969 D151 0.79877 -0.00031 0.00002 0.02818 0.02816 0.82692 D152 0.85730 -0.00011 0.00003 0.03440 0.03444 0.89174 D153 2.88162 -0.00002 0.00008 0.02664 0.02674 2.90836 D154 1.11469 0.00092 0.00015 0.01349 0.01370 1.12838 D155 -3.03216 0.00440 0.00046 0.00469 0.00515 -3.02701 D156 -0.97412 0.00180 0.00030 0.01201 0.01233 -0.96179 D157 -0.98908 -0.00026 0.00025 -0.02158 -0.02139 -1.01047 D158 -3.12528 -0.00041 0.00019 -0.02400 -0.02384 3.13406 D159 1.06922 0.00026 0.00021 -0.01777 -0.01758 1.05163 D160 -3.12030 -0.00072 0.00032 -0.02873 -0.02841 3.13448 D161 1.02669 -0.00087 0.00027 -0.03115 -0.03086 0.99583 D162 -1.06200 -0.00020 0.00028 -0.02492 -0.02460 -1.08660 D163 1.02492 -0.00044 0.00035 -0.03431 -0.03400 0.99092 D164 -1.11128 -0.00059 0.00030 -0.03673 -0.03646 -1.14774 D165 3.08322 0.00008 0.00031 -0.03050 -0.03020 3.05302 D166 -2.63500 -0.00169 0.00087 -0.12646 -0.12547 -2.76047 D167 -0.53415 0.00012 0.00084 -0.12261 -0.12182 -0.65596 D168 1.58489 -0.00046 0.00087 -0.12486 -0.12406 1.46082 D169 1.11615 -0.00014 0.00008 -0.01307 -0.01289 1.10326 D170 -3.07504 -0.00002 0.00018 -0.01479 -0.01474 -3.08978 D171 -1.03026 0.00015 0.00011 -0.00943 -0.00929 -1.03955 D172 2.86358 -0.00008 0.00036 0.00287 0.00323 2.86682 D173 0.73510 0.00001 0.00045 -0.00337 -0.00292 0.73218 D174 -1.35496 0.00047 0.00046 -0.00557 -0.00511 -1.36007 D175 -0.98973 -0.00086 0.00003 -0.02144 -0.02141 -1.01114 D176 -3.05663 -0.00084 0.00012 -0.02272 -0.02266 -3.07929 D177 1.08337 -0.00029 0.00007 -0.02394 -0.02393 1.05945 D178 -3.03024 -0.00124 -0.00022 -0.00673 -0.00691 -3.03715 D179 1.18605 -0.00122 -0.00012 -0.00802 -0.00816 1.17788 D180 -0.95713 -0.00067 -0.00018 -0.00924 -0.00943 -0.96656 D181 1.10041 -0.00045 -0.00013 -0.01562 -0.01573 1.08467 D182 -0.96650 -0.00043 -0.00004 -0.01690 -0.01698 -0.98348 D183 -3.10967 0.00012 -0.00009 -0.01812 -0.01825 -3.12792 D184 1.21680 0.00016 0.00045 -0.02588 -0.02543 1.19137 D185 -2.94404 -0.00163 0.00078 -0.06187 -0.06107 -3.00511 D186 -0.91072 -0.00009 0.00089 -0.05977 -0.05886 -0.96958 D187 -3.00494 0.00115 0.00056 -0.02731 -0.02678 -3.03172 D188 -0.88259 -0.00065 0.00090 -0.06330 -0.06243 -0.94502 D189 1.15073 0.00089 0.00100 -0.06120 -0.06022 1.09052 D190 -0.84805 0.00081 0.00054 -0.02710 -0.02656 -0.87461 D191 1.27430 -0.00099 0.00088 -0.06310 -0.06221 1.21210 D192 -2.97556 0.00055 0.00098 -0.06099 -0.06000 -3.03556 D193 0.98173 -0.00045 -0.00015 0.01396 0.01369 0.99542 D194 3.11517 0.00005 -0.00008 0.00500 0.00482 3.11999 D195 -1.10779 0.00032 -0.00012 0.01018 0.00998 -1.09782 D196 3.09802 -0.00113 -0.00011 0.01603 0.01584 3.11386 D197 -1.05173 -0.00063 -0.00005 0.00707 0.00697 -1.04476 D198 1.00849 -0.00037 -0.00008 0.01225 0.01213 1.02062 D199 -1.06245 -0.00130 -0.00020 0.02334 0.02314 -1.03930 D200 1.07099 -0.00080 -0.00013 0.01438 0.01427 1.08526 D201 3.13121 -0.00053 -0.00017 0.01956 0.01943 -3.13254 D202 2.87498 0.00168 0.00037 -0.04836 -0.04799 2.82699 D203 0.74895 0.00190 0.00023 -0.04117 -0.04095 0.70800 D204 -1.35436 0.00169 0.00037 -0.05791 -0.05752 -1.41187 D205 -1.73050 0.00077 0.00088 -0.02788 -0.02703 -1.75753 D206 2.45142 0.00121 0.00090 -0.01706 -0.01610 2.43532 D207 0.41099 -0.00011 0.00090 -0.02174 -0.02086 0.39013 D208 -1.91261 0.00108 -0.00512 0.31195 0.30696 -1.60565 D209 2.28685 0.00105 -0.00487 0.30032 0.29555 2.58240 D210 2.27168 0.00095 -0.00531 0.33323 0.32775 2.59944 D211 0.18796 0.00092 -0.00506 0.32160 0.31635 0.50431 D212 0.19010 0.00045 -0.00530 0.31891 0.31368 0.50379 D213 -1.89362 0.00042 -0.00505 0.30727 0.30228 -1.59135 Item Value Threshold Converged? Maximum Force 0.013329 0.002500 NO RMS Force 0.001466 0.001667 YES Maximum Displacement 0.915524 0.010000 NO RMS Displacement 0.110620 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896079 1.273224 -0.192896 2 6 0 -0.478069 0.593679 -0.079807 3 8 0 1.811879 0.357847 -0.836943 4 6 0 0.857258 2.561751 -1.027999 5 6 0 -1.583387 1.555883 0.398363 6 8 0 -0.359677 -0.473266 0.844663 7 6 0 2.635914 -0.333642 0.036156 8 6 0 -0.166130 3.510805 -0.415637 9 7 0 2.157568 3.220223 -1.175074 10 8 0 -2.881120 0.919439 0.398915 11 6 0 -1.593078 2.923441 -0.313757 12 8 0 3.549284 0.633491 0.613888 13 6 0 3.433341 -1.439970 -0.709965 14 6 0 -3.461298 0.434348 -0.772245 15 7 0 -2.547465 3.811996 0.353841 16 6 0 4.722107 0.140259 1.250716 17 6 0 4.848137 -0.931749 -1.017312 18 8 0 2.789981 -1.868056 -1.893474 19 8 0 -2.975530 -0.860173 -1.102969 20 6 0 -4.993493 0.324934 -0.590040 21 6 0 5.606430 -0.701565 0.289302 22 6 0 4.437752 -0.600529 2.564239 23 7 0 5.481993 -1.847008 -1.978691 24 6 0 -3.128424 -1.800137 -0.028987 25 6 0 -5.255969 -0.651849 0.548233 26 8 0 -5.566654 1.589438 -0.347619 27 8 0 6.826812 -0.054759 -0.073398 28 8 0 3.826804 0.310223 3.458506 29 6 0 -4.622136 -1.996981 0.222267 30 6 0 -2.411465 -3.054393 -0.505816 31 8 0 -6.659105 -0.774126 0.756055 32 8 0 -4.878970 -2.871461 1.350184 33 7 0 -0.951495 -2.819304 -0.579780 34 1 0 1.259957 1.497794 0.817659 35 1 0 -0.717699 0.236745 -1.091578 36 1 0 0.525703 2.270498 -2.036188 37 1 0 -1.415343 1.714236 1.469396 38 1 0 -0.484007 -1.344289 0.396667 39 1 0 2.037364 -0.759699 0.850486 40 1 0 0.165344 3.797130 0.597351 41 1 0 -0.189051 4.438836 -1.000244 42 1 0 2.835689 2.495298 -1.410084 43 1 0 2.451531 3.554345 -0.255003 44 1 0 -1.973418 2.781105 -1.333511 45 1 0 3.517657 -2.288488 -0.006000 46 1 0 -3.247850 1.047597 -1.652874 47 1 0 -2.711874 4.626878 -0.235106 48 1 0 -2.135632 4.170798 1.216372 49 1 0 5.273653 1.047992 1.522408 50 1 0 4.760885 0.040685 -1.511552 51 1 0 3.530150 -2.194131 -2.444900 52 1 0 -5.387160 -0.115474 -1.522443 53 1 0 5.828574 -1.680578 0.753666 54 1 0 3.803257 -1.483434 2.390393 55 1 0 5.406514 -0.967063 2.950938 56 1 0 6.328547 -1.409855 -2.338309 57 1 0 5.790202 -2.700360 -1.509008 58 1 0 -2.651115 -1.416818 0.877399 59 1 0 -4.774478 -0.232096 1.442557 60 1 0 -6.416375 1.427311 0.091797 61 1 0 7.364138 0.069313 0.724652 62 1 0 3.421020 -0.189649 4.181667 63 1 0 -5.110454 -2.396110 -0.680057 64 1 0 -2.610135 -3.857167 0.208466 65 1 0 -2.847745 -3.345551 -1.473163 66 1 0 -6.759016 -1.597889 1.264986 67 1 0 -5.099281 -3.748780 1.007107 68 1 0 -0.661832 -2.503002 -1.499939 69 1 0 -0.422970 -3.661324 -0.377437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2204787 0.0655058 0.0581443 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4060.7740434718 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.91202749 A.U. after 12 cycles Convg = 0.4130D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012384213 RMS 0.001671372 Step number 48 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.25D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00009 0.00171 0.00284 0.00342 0.00386 Eigenvalues --- 0.00481 0.00496 0.00519 0.00669 0.00674 Eigenvalues --- 0.00732 0.00770 0.00798 0.00902 0.00992 Eigenvalues --- 0.01115 0.01189 0.01289 0.01301 0.01368 Eigenvalues --- 0.01403 0.01589 0.01847 0.01912 0.02070 Eigenvalues --- 0.02573 0.02995 0.03014 0.03159 0.03623 Eigenvalues --- 0.03685 0.03734 0.03941 0.04085 0.04124 Eigenvalues --- 0.04242 0.04334 0.04404 0.04437 0.04492 Eigenvalues --- 0.04543 0.04654 0.04698 0.04719 0.04833 Eigenvalues --- 0.04885 0.04898 0.04959 0.04994 0.05097 Eigenvalues --- 0.05203 0.05225 0.05282 0.05354 0.05368 Eigenvalues --- 0.05447 0.05543 0.05666 0.05681 0.05731 Eigenvalues --- 0.05883 0.05934 0.05986 0.06025 0.06385 Eigenvalues --- 0.06482 0.06651 0.06698 0.06832 0.06884 Eigenvalues --- 0.06995 0.07223 0.07440 0.07488 0.07946 Eigenvalues --- 0.08440 0.08592 0.08753 0.08929 0.09185 Eigenvalues --- 0.09304 0.09896 0.10281 0.10349 0.10806 Eigenvalues --- 0.11124 0.12237 0.12367 0.12669 0.12864 Eigenvalues --- 0.13122 0.13884 0.14876 0.15306 0.15661 Eigenvalues --- 0.15918 0.15982 0.15992 0.16002 0.16021 Eigenvalues --- 0.16027 0.16056 0.16063 0.16088 0.16179 Eigenvalues --- 0.16191 0.16242 0.16274 0.16513 0.16782 Eigenvalues --- 0.16988 0.17687 0.17782 0.18199 0.18673 Eigenvalues --- 0.19176 0.19581 0.19838 0.20172 0.20468 Eigenvalues --- 0.21108 0.21178 0.22008 0.22315 0.22853 Eigenvalues --- 0.24708 0.25685 0.25928 0.26286 0.26537 Eigenvalues --- 0.26882 0.27170 0.27218 0.27290 0.27365 Eigenvalues --- 0.27680 0.27867 0.28212 0.28780 0.29614 Eigenvalues --- 0.30652 0.32572 0.33265 0.33513 0.34136 Eigenvalues --- 0.34175 0.34183 0.34284 0.34311 0.34322 Eigenvalues --- 0.34346 0.34359 0.34406 0.34434 0.34465 Eigenvalues --- 0.34497 0.34518 0.34598 0.34604 0.34734 Eigenvalues --- 0.34822 0.35030 0.35266 0.35451 0.35547 Eigenvalues --- 0.35718 0.35958 0.36406 0.37068 0.37637 Eigenvalues --- 0.37986 0.38084 0.38966 0.39683 0.40986 Eigenvalues --- 0.41224 0.41463 0.41836 0.41993 0.42638 Eigenvalues --- 0.43503 0.43852 0.43925 0.43981 0.44046 Eigenvalues --- 0.44080 0.44109 0.44200 0.44290 0.45643 Eigenvalues --- 0.48483 0.51278 0.51367 0.51471 0.51504 Eigenvalues --- 0.51611 0.51706 0.52457 0.63548 0.89809 Eigenvalues --- 5.582751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.716 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07779210 RMS(Int)= 0.00169523 Iteration 2 RMS(Cart)= 0.00267448 RMS(Int)= 0.00006437 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00006430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006430 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90481 0.00007 0.00000 -0.00092 -0.00092 2.90389 R2 2.73286 -0.00154 0.00000 -0.00063 -0.00063 2.73223 R3 2.90257 -0.00075 0.00000 -0.00226 -0.00226 2.90031 R4 2.07359 -0.00006 0.00000 0.00008 0.00008 2.07367 R5 2.91301 -0.00042 0.00000 -0.00349 -0.00349 2.90952 R6 2.67717 -0.00006 0.00000 -0.00189 -0.00189 2.67528 R7 2.07741 -0.00086 0.00000 0.00138 0.00138 2.07879 R8 2.61814 -0.00029 0.00000 -0.00384 -0.00384 2.61429 R9 2.88021 0.00267 0.00000 0.00105 0.00105 2.88127 R10 2.76832 0.00094 0.00000 0.00066 0.00066 2.76898 R11 2.07973 0.00008 0.00000 -0.00033 -0.00033 2.07940 R12 2.73140 -0.00356 0.00000 -0.00139 -0.00139 2.73002 R13 2.91375 0.00063 0.00000 -0.00030 -0.00030 2.91345 R14 2.07046 0.00089 0.00000 0.00050 0.00050 2.07096 R15 1.86580 0.00253 0.00000 0.00226 0.00226 1.86806 R16 2.74067 -0.00253 0.00000 -0.00341 -0.00352 2.73714 R17 2.93763 -0.00139 0.00000 0.00560 0.00551 2.94313 R18 2.07261 -0.00110 0.00000 -0.00017 -0.00017 2.07244 R19 2.92240 -0.00136 0.00000 0.00082 0.00082 2.92322 R20 2.08556 -0.00029 0.00000 0.00004 0.00004 2.08560 R21 2.07314 -0.00017 0.00000 -0.00021 -0.00021 2.07293 R22 1.92770 0.00044 0.00000 0.00057 0.00057 1.92827 R23 1.93139 -0.00000 0.00000 -0.00006 -0.00006 1.93134 R24 2.63448 -0.00167 0.00000 0.00076 0.00076 2.63524 R25 2.76835 0.00163 0.00000 0.00020 0.00020 2.76855 R26 2.07424 0.00054 0.00000 0.00037 0.00037 2.07461 R27 2.68869 -0.00099 0.00000 -0.00110 -0.00112 2.68757 R28 2.89960 0.00093 0.00000 0.00036 0.00040 2.90000 R29 2.67105 -0.00337 0.00000 -0.00135 -0.00135 2.66970 R30 2.08954 0.00189 0.00000 0.00208 0.00208 2.09163 R31 2.68656 0.00907 0.00000 0.00137 0.00137 2.68793 R32 2.92315 -0.00180 0.00000 0.00171 0.00172 2.92487 R33 2.06763 0.00133 0.00000 0.00038 0.00038 2.06801 R34 1.92522 0.00012 0.00000 0.00019 0.00019 1.92541 R35 1.92928 -0.00024 0.00000 0.00037 0.00037 1.92966 R36 2.93669 0.00284 0.00000 0.00159 0.00168 2.93837 R37 2.89996 -0.00070 0.00000 -0.00096 -0.00096 2.89900 R38 2.07181 -0.00019 0.00000 0.00020 0.00020 2.07202 R39 2.88778 -0.00024 0.00000 0.00190 0.00199 2.88977 R40 2.77971 -0.00183 0.00000 -0.00050 -0.00050 2.77921 R41 2.06794 0.00025 0.00000 0.00009 0.00009 2.06803 R42 1.84985 0.00100 0.00000 -0.00005 -0.00005 1.84981 R43 2.71250 0.00408 0.00000 -0.00065 -0.00065 2.71184 R44 2.87752 0.00401 0.00000 0.00126 0.00126 2.87878 R45 2.66327 -0.00029 0.00000 0.00029 0.00029 2.66357 R46 2.08582 -0.00026 0.00000 0.00037 0.00037 2.08620 R47 2.69857 -0.00076 0.00000 -0.00070 -0.00070 2.69787 R48 2.09022 -0.00032 0.00000 0.00101 0.00101 2.09123 R49 2.67411 0.00011 0.00000 -0.00041 -0.00041 2.67370 R50 2.08070 0.00011 0.00000 -0.00039 -0.00039 2.08031 R51 2.08931 -0.00013 0.00000 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0.00003 0.00000 -0.00351 -0.00352 -0.93705 D145 1.18123 -0.00041 0.00000 -0.00556 -0.00552 1.17571 D146 -0.95735 -0.00023 0.00000 -0.00724 -0.00725 -0.96460 D147 -3.01508 -0.00028 0.00000 -0.00616 -0.00619 -3.02127 D148 2.92676 0.00014 0.00000 -0.01535 -0.01533 2.91143 D149 -1.33981 0.00037 0.00000 -0.01252 -0.01249 -1.35230 D150 -1.18969 -0.00108 0.00000 -0.01644 -0.01647 -1.20616 D151 0.82692 -0.00085 0.00000 -0.01361 -0.01363 0.81329 D152 0.89174 -0.00048 0.00000 -0.01383 -0.01383 0.87791 D153 2.90836 -0.00025 0.00000 -0.01099 -0.01099 2.89736 D154 1.12838 -0.00221 0.00000 -0.01157 -0.01159 1.11680 D155 -3.02701 -0.00122 0.00000 -0.01900 -0.01901 -3.04602 D156 -0.96179 -0.00092 0.00000 -0.01729 -0.01729 -0.97909 D157 -1.01047 -0.00197 0.00000 0.00696 0.00696 -1.00351 D158 3.13406 -0.00104 0.00000 0.01199 0.01199 -3.13714 D159 1.05163 -0.00077 0.00000 0.01049 0.01050 1.06213 D160 3.13448 -0.00132 0.00000 0.00219 0.00219 3.13667 D161 0.99583 -0.00039 0.00000 0.00723 0.00722 1.00305 D162 -1.08660 -0.00012 0.00000 0.00573 0.00573 -1.08087 D163 0.99092 -0.00129 0.00000 0.00615 0.00615 0.99707 D164 -1.14774 -0.00036 0.00000 0.01119 0.01118 -1.13656 D165 3.05302 -0.00009 0.00000 0.00969 0.00969 3.06271 D166 -2.76047 -0.00167 0.00000 0.00085 0.00086 -2.75961 D167 -0.65596 0.00073 0.00000 0.00659 0.00658 -0.64938 D168 1.46082 -0.00018 0.00000 0.00483 0.00483 1.46565 D169 1.10326 -0.00005 0.00000 0.00222 0.00227 1.10553 D170 -3.08978 0.00017 0.00000 0.00266 0.00261 -3.08718 D171 -1.03955 0.00001 0.00000 0.00008 0.00008 -1.03947 D172 2.86682 -0.00085 0.00000 -0.01794 -0.01794 2.84888 D173 0.73218 0.00035 0.00000 -0.01599 -0.01599 0.71620 D174 -1.36007 0.00075 0.00000 -0.01425 -0.01425 -1.37432 D175 -1.01114 0.00224 0.00000 0.01510 0.01511 -0.99604 D176 -3.07929 0.00133 0.00000 0.00899 0.00899 -3.07030 D177 1.05945 0.00225 0.00000 0.01318 0.01317 1.07262 D178 -3.03715 -0.00088 0.00000 0.01757 0.01757 -3.01958 D179 1.17788 -0.00179 0.00000 0.01146 0.01146 1.18934 D180 -0.96656 -0.00087 0.00000 0.01565 0.01564 -0.95093 D181 1.08467 0.00009 0.00000 0.01909 0.01910 1.10377 D182 -0.98348 -0.00082 0.00000 0.01298 0.01298 -0.97050 D183 -3.12792 0.00010 0.00000 0.01717 0.01716 -3.11076 D184 1.19137 -0.00074 0.00000 -0.03118 -0.03116 1.16021 D185 -3.00511 -0.00071 0.00000 -0.02670 -0.02668 -3.03180 D186 -0.96958 0.00015 0.00000 -0.02767 -0.02766 -0.99724 D187 -3.03172 -0.00078 0.00000 -0.03348 -0.03349 -3.06521 D188 -0.94502 -0.00075 0.00000 -0.02900 -0.02901 -0.97403 D189 1.09052 0.00011 0.00000 -0.02997 -0.02999 1.06053 D190 -0.87461 -0.00102 0.00000 -0.03326 -0.03326 -0.90787 D191 1.21210 -0.00099 0.00000 -0.02879 -0.02878 1.18331 D192 -3.03556 -0.00012 0.00000 -0.02976 -0.02976 -3.06532 D193 0.99542 0.00003 0.00000 -0.01009 -0.01012 0.98530 D194 3.11999 0.00134 0.00000 -0.00572 -0.00572 3.11426 D195 -1.09782 0.00130 0.00000 -0.00638 -0.00639 -1.10420 D196 3.11386 -0.00207 0.00000 -0.01840 -0.01842 3.09544 D197 -1.04476 -0.00076 0.00000 -0.01403 -0.01402 -1.05878 D198 1.02062 -0.00080 0.00000 -0.01468 -0.01468 1.00594 D199 -1.03930 -0.00199 0.00000 -0.01747 -0.01748 -1.05678 D200 1.08526 -0.00068 0.00000 -0.01309 -0.01308 1.07218 D201 -3.13254 -0.00072 0.00000 -0.01375 -0.01375 3.13690 D202 2.82699 0.00103 0.00000 0.00610 0.00610 2.83309 D203 0.70800 0.00268 0.00000 0.00906 0.00906 0.71706 D204 -1.41187 0.00208 0.00000 0.00954 0.00954 -1.40234 D205 -1.75753 0.00195 0.00000 -0.02048 -0.02049 -1.77802 D206 2.43532 0.00020 0.00000 -0.02997 -0.02995 2.40537 D207 0.39013 0.00006 0.00000 -0.02762 -0.02763 0.36250 D208 -1.60565 -0.00012 0.00000 0.10633 0.10635 -1.49930 D209 2.58240 0.00119 0.00000 0.11945 0.11945 2.70185 D210 2.59944 -0.00120 0.00000 0.10190 0.10191 2.70135 D211 0.50431 0.00010 0.00000 0.11502 0.11501 0.61931 D212 0.50379 0.00100 0.00000 0.10883 0.10883 0.61262 D213 -1.59135 0.00231 0.00000 0.12195 0.12192 -1.46942 Item Value Threshold Converged? Maximum Force 0.012384 0.002500 NO RMS Force 0.001671 0.001667 NO Maximum Displacement 0.583297 0.010000 NO RMS Displacement 0.077815 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884231 1.308805 -0.207018 2 6 0 -0.482261 0.618728 -0.073382 3 8 0 1.807103 0.390552 -0.835953 4 6 0 0.830963 2.575662 -1.071758 5 6 0 -1.594820 1.578767 0.386028 6 8 0 -0.352623 -0.424756 0.874529 7 6 0 2.634266 -0.287020 0.041864 8 6 0 -0.198279 3.528810 -0.474361 9 7 0 2.126239 3.238902 -1.243266 10 8 0 -2.887641 0.934258 0.402589 11 6 0 -1.619499 2.929431 -0.356966 12 8 0 3.574959 0.681702 0.565920 13 6 0 3.402909 -1.428760 -0.686995 14 6 0 -3.473210 0.433498 -0.759739 15 7 0 -2.585288 3.821428 0.289540 16 6 0 4.709318 0.172351 1.256174 17 6 0 4.843444 -0.982432 -0.971063 18 8 0 2.767396 -1.828008 -1.883896 19 8 0 -2.958242 -0.845760 -1.108317 20 6 0 -4.997654 0.279662 -0.540621 21 6 0 5.580008 -0.740401 0.347024 22 6 0 4.361128 -0.510180 2.585205 23 7 0 5.462134 -1.954306 -1.885190 24 6 0 -3.058726 -1.805551 -0.046215 25 6 0 -5.208712 -0.715192 0.593585 26 8 0 -5.601950 1.525454 -0.276963 27 8 0 6.837433 -0.162440 -0.003734 28 8 0 3.696551 0.434380 3.402505 29 6 0 -4.539559 -2.040507 0.245895 30 6 0 -2.337755 -3.041238 -0.567722 31 8 0 -6.604277 -0.881421 0.813919 32 8 0 -4.742056 -2.928714 1.373611 33 7 0 -0.889225 -2.780218 -0.732158 34 1 0 1.251646 1.559981 0.796010 35 1 0 -0.726770 0.236009 -1.075306 36 1 0 0.495517 2.259912 -2.071054 37 1 0 -1.427100 1.763651 1.453123 38 1 0 -0.433021 -1.303865 0.429666 39 1 0 2.046140 -0.676819 0.881439 40 1 0 0.134809 3.837292 0.531591 41 1 0 -0.233723 4.444678 -1.077041 42 1 0 2.806861 2.514520 -1.473994 43 1 0 2.428351 3.592565 -0.333226 44 1 0 -1.996295 2.758523 -1.373855 45 1 0 3.443638 -2.281949 0.016927 46 1 0 -3.294641 1.057233 -1.641020 47 1 0 -2.740495 4.633149 -0.306401 48 1 0 -2.187528 4.185155 1.156832 49 1 0 5.286383 1.069686 1.509197 50 1 0 4.805453 -0.024242 -1.498362 51 1 0 3.501238 -2.205104 -2.410652 52 1 0 -5.400565 -0.162194 -1.468614 53 1 0 5.745365 -1.713336 0.847706 54 1 0 3.743009 -1.405533 2.417428 55 1 0 5.308998 -0.852387 3.040044 56 1 0 6.327310 -1.561023 -2.251011 57 1 0 5.734394 -2.797603 -1.376594 58 1 0 -2.558523 -1.429313 0.851286 59 1 0 -4.728594 -0.291313 1.487236 60 1 0 -6.434452 1.334084 0.182415 61 1 0 7.358967 -0.037851 0.804411 62 1 0 3.243349 -0.037672 4.115908 63 1 0 -5.037612 -2.448757 -0.646523 64 1 0 -2.476722 -3.850414 0.153943 65 1 0 -2.819627 -3.342296 -1.510009 66 1 0 -6.672996 -1.708992 1.321896 67 1 0 -4.968957 -3.804145 1.030718 68 1 0 -0.684521 -2.366383 -1.636433 69 1 0 -0.344271 -3.634445 -0.673444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2187962 0.0663023 0.0586281 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4066.4011805257 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.91305931 A.U. after 12 cycles Convg = 0.3494D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017547672 RMS 0.001821455 Step number 49 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.24D-01 RLast= 4.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00148 0.00285 0.00339 0.00393 Eigenvalues --- 0.00481 0.00492 0.00519 0.00669 0.00674 Eigenvalues --- 0.00733 0.00768 0.00787 0.00875 0.00989 Eigenvalues --- 0.01119 0.01162 0.01291 0.01300 0.01370 Eigenvalues --- 0.01408 0.01566 0.01833 0.01888 0.02073 Eigenvalues --- 0.02568 0.02929 0.03022 0.03175 0.03251 Eigenvalues --- 0.03663 0.03744 0.03876 0.04038 0.04127 Eigenvalues --- 0.04259 0.04303 0.04336 0.04430 0.04487 Eigenvalues --- 0.04501 0.04643 0.04688 0.04711 0.04818 Eigenvalues --- 0.04885 0.04912 0.04944 0.04977 0.05078 Eigenvalues --- 0.05201 0.05231 0.05286 0.05309 0.05370 Eigenvalues --- 0.05469 0.05511 0.05671 0.05679 0.05722 Eigenvalues --- 0.05889 0.05926 0.05989 0.06030 0.06366 Eigenvalues --- 0.06516 0.06619 0.06704 0.06816 0.06867 Eigenvalues --- 0.06951 0.07235 0.07371 0.07482 0.07828 Eigenvalues --- 0.08414 0.08570 0.08711 0.08940 0.09130 Eigenvalues --- 0.09279 0.09904 0.10200 0.10323 0.10848 Eigenvalues --- 0.11096 0.11724 0.12259 0.12479 0.12864 Eigenvalues --- 0.13231 0.13737 0.14869 0.15376 0.15631 Eigenvalues --- 0.15865 0.15972 0.15982 0.16004 0.16007 Eigenvalues --- 0.16024 0.16034 0.16058 0.16079 0.16174 Eigenvalues --- 0.16186 0.16235 0.16263 0.16486 0.16632 Eigenvalues --- 0.16961 0.17683 0.17759 0.18107 0.18602 Eigenvalues --- 0.19153 0.19514 0.19631 0.20150 0.20278 Eigenvalues --- 0.20546 0.21119 0.21641 0.22252 0.23011 Eigenvalues --- 0.24594 0.25354 0.25913 0.25944 0.26593 Eigenvalues --- 0.26832 0.26992 0.27215 0.27258 0.27328 Eigenvalues --- 0.27662 0.27747 0.28232 0.28523 0.28900 Eigenvalues --- 0.29702 0.31993 0.32692 0.33512 0.33907 Eigenvalues --- 0.34142 0.34178 0.34208 0.34287 0.34313 Eigenvalues --- 0.34355 0.34360 0.34371 0.34410 0.34441 Eigenvalues --- 0.34466 0.34509 0.34519 0.34602 0.34611 Eigenvalues --- 0.34768 0.34934 0.35185 0.35288 0.35564 Eigenvalues --- 0.35687 0.35942 0.36439 0.36870 0.37139 Eigenvalues --- 0.37922 0.38086 0.38727 0.39433 0.40710 Eigenvalues --- 0.41238 0.41264 0.41635 0.41996 0.42549 Eigenvalues --- 0.43481 0.43809 0.43914 0.43976 0.44023 Eigenvalues --- 0.44061 0.44106 0.44182 0.44204 0.45928 Eigenvalues --- 0.48686 0.49345 0.51372 0.51469 0.51481 Eigenvalues --- 0.51509 0.51649 0.52205 0.56497 1.05308 Eigenvalues --- 5.403541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.42085 -0.42085 Cosine: 0.989 > 0.970 Length: 0.988 GDIIS step was calculated using 2 of the last 49 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.16279672 RMS(Int)= 0.01827297 Iteration 2 RMS(Cart)= 0.02103470 RMS(Int)= 0.00133454 Iteration 3 RMS(Cart)= 0.00136601 RMS(Int)= 0.00017182 Iteration 4 RMS(Cart)= 0.00000638 RMS(Int)= 0.00017177 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90389 0.00039 -0.00018 -0.01330 -0.01349 2.89041 R2 2.73223 -0.00171 -0.00012 -0.00979 -0.00991 2.72232 R3 2.90031 -0.00041 -0.00044 -0.00406 -0.00455 2.89576 R4 2.07367 0.00017 0.00002 0.00134 0.00135 2.07502 R5 2.90952 0.00372 -0.00068 -0.00313 -0.00380 2.90571 R6 2.67528 0.00218 -0.00037 0.00398 0.00361 2.67889 R7 2.07879 -0.00193 0.00027 0.00317 0.00344 2.08223 R8 2.61429 0.00050 -0.00075 -0.00459 -0.00533 2.60896 R9 2.88127 0.00166 0.00020 0.01109 0.01130 2.89257 R10 2.76898 0.00037 0.00013 0.00255 0.00268 2.77165 R11 2.07940 0.00016 -0.00006 -0.00136 -0.00143 2.07797 R12 2.73002 -0.00307 -0.00027 -0.01151 -0.01178 2.71824 R13 2.91345 0.00136 -0.00006 -0.00289 -0.00291 2.91055 R14 2.07096 0.00084 0.00010 0.00102 0.00112 2.07208 R15 1.86806 -0.00016 0.00044 -0.00352 -0.00308 1.86498 R16 2.73714 -0.00210 -0.00068 -0.01262 -0.01339 2.72375 R17 2.94313 -0.00152 0.00107 0.00843 0.00955 2.95269 R18 2.07244 -0.00112 -0.00003 -0.00016 -0.00020 2.07224 R19 2.92322 -0.00165 0.00016 -0.00346 -0.00329 2.91993 R20 2.08560 -0.00033 0.00001 -0.00022 -0.00022 2.08538 R21 2.07293 -0.00012 -0.00004 -0.00065 -0.00069 2.07224 R22 1.92827 0.00015 0.00011 0.00158 0.00169 1.92997 R23 1.93134 -0.00004 -0.00001 -0.00005 -0.00006 1.93127 R24 2.63524 -0.00414 0.00015 0.00879 0.00894 2.64418 R25 2.76855 0.00110 0.00004 0.00531 0.00535 2.77390 R26 2.07461 0.00042 0.00007 0.00018 0.00025 2.07486 R27 2.68757 -0.00086 -0.00022 -0.00585 -0.00618 2.68139 R28 2.90000 0.00150 0.00008 -0.00034 -0.00015 2.89985 R29 2.66970 -0.00269 -0.00026 -0.01355 -0.01381 2.65589 R30 2.09163 0.00125 0.00040 0.00712 0.00753 2.09915 R31 2.68793 0.00567 0.00027 -0.00254 -0.00218 2.68575 R32 2.92487 -0.00275 0.00033 -0.00729 -0.00693 2.91794 R33 2.06801 0.00103 0.00007 0.00120 0.00127 2.06928 R34 1.92541 0.00011 0.00004 0.00032 0.00035 1.92577 R35 1.92966 -0.00037 0.00007 0.00053 0.00061 1.93026 R36 2.93837 0.00212 0.00033 0.00873 0.00900 2.94737 R37 2.89900 -0.00035 -0.00019 -0.00753 -0.00771 2.89128 R38 2.07202 -0.00032 0.00004 -0.00042 -0.00038 2.07163 R39 2.88977 -0.00014 0.00039 0.00291 0.00339 2.89316 R40 2.77921 -0.00167 -0.00010 -0.00396 -0.00406 2.77515 R41 2.06803 0.00011 0.00002 0.00128 0.00130 2.06933 R42 1.84981 0.00100 -0.00001 0.00117 0.00116 1.85096 R43 2.71184 0.00577 -0.00013 0.00032 0.00030 2.71214 R44 2.87878 0.00226 0.00025 0.00614 0.00628 2.88506 R45 2.66357 -0.00036 0.00006 0.00487 0.00493 2.66850 R46 2.08620 -0.00037 0.00007 -0.00142 -0.00135 2.08484 R47 2.69787 -0.00056 -0.00014 -0.00255 -0.00268 2.69519 R48 2.09123 -0.00051 0.00020 0.00116 0.00135 2.09258 R49 2.67370 0.00018 -0.00008 0.00045 0.00038 2.67408 R50 2.08031 0.00025 -0.00008 0.00173 0.00166 2.08197 R51 2.08936 -0.00019 0.00001 0.00017 0.00018 2.08954 R52 1.92439 -0.00025 -0.00001 -0.00011 -0.00012 1.92428 R53 1.93080 -0.00005 0.00003 0.00048 0.00050 1.93130 R54 2.88664 0.00309 0.00004 0.00948 0.00952 2.89616 R55 2.87753 -0.00020 0.00050 0.00466 0.00516 2.88269 R56 2.06773 -0.00059 0.00016 0.00406 0.00422 2.07195 R57 2.88152 0.00253 0.00093 0.01657 0.01741 2.89893 R58 2.68832 0.00113 -0.00041 -0.00407 -0.00447 2.68384 R59 2.07767 0.00005 0.00016 0.00292 0.00308 2.08074 R60 1.83285 0.00138 -0.00013 -0.00038 -0.00051 1.83234 R61 1.83276 -0.00004 -0.00007 -0.00110 -0.00117 1.83159 R62 1.82940 0.00024 -0.00006 -0.00053 -0.00059 1.82881 R63 2.73956 -0.00547 -0.00015 -0.01646 -0.01662 2.72294 R64 2.07967 -0.00028 -0.00014 -0.00166 -0.00180 2.07788 R65 2.79872 -0.00536 0.00014 -0.01386 -0.01372 2.78500 R66 2.06567 0.00135 0.00013 0.01331 0.01344 2.07911 R67 2.07933 0.00073 -0.00002 -0.00232 -0.00234 2.07699 R68 1.83958 -0.00075 0.00001 0.00081 0.00082 1.84040 R69 1.82771 0.00060 -0.00009 -0.00019 -0.00028 1.82742 R70 1.91868 0.00134 0.00004 0.00436 0.00440 1.92308 R71 1.91798 0.00123 0.00015 0.00712 0.00728 1.92525 A1 1.89677 -0.00246 0.00024 0.00733 0.00738 1.90415 A2 1.97014 0.00050 0.00012 -0.01184 -0.01175 1.95839 A3 1.89763 0.00166 0.00038 0.01830 0.01862 1.91625 A4 1.87685 0.00087 -0.00073 -0.01295 -0.01364 1.86321 A5 1.90632 0.00054 -0.00009 0.00572 0.00541 1.91174 A6 1.91526 -0.00113 0.00006 -0.00629 -0.00616 1.90910 A7 1.96981 -0.00128 0.00013 -0.00026 -0.00016 1.96965 A8 1.88368 0.00321 0.00032 -0.00060 -0.00029 1.88338 A9 1.84906 0.00105 0.00081 0.00526 0.00609 1.85515 A10 1.90285 0.00103 -0.00033 0.00512 0.00481 1.90766 A11 1.90508 -0.00033 -0.00078 -0.00601 -0.00679 1.89829 A12 1.95386 -0.00379 -0.00011 -0.00362 -0.00374 1.95012 A13 2.00059 0.00444 0.00102 0.02210 0.02312 2.02371 A14 1.89513 0.00079 -0.00045 0.00287 0.00237 1.89750 A15 1.99203 0.00004 -0.00007 -0.00507 -0.00512 1.98691 A16 1.86022 0.00055 0.00035 0.00949 0.00984 1.87006 A17 1.93866 -0.00041 0.00066 0.00530 0.00598 1.94465 A18 1.90648 -0.00093 -0.00024 -0.00607 -0.00630 1.90018 A19 1.86823 -0.00009 -0.00027 -0.00675 -0.00701 1.86122 A20 1.95184 -0.00159 0.00059 -0.01113 -0.01059 1.94126 A21 1.99768 -0.00036 -0.00018 0.00359 0.00333 2.00101 A22 1.85996 0.00232 0.00034 0.00050 0.00084 1.86079 A23 1.96280 0.00076 -0.00064 -0.01058 -0.01130 1.95150 A24 1.77324 0.00062 0.00002 0.01786 0.01793 1.79117 A25 1.90065 -0.00153 -0.00007 0.00268 0.00265 1.90330 A26 1.92487 -0.01033 -0.00229 -0.03050 -0.03279 1.89208 A27 1.86536 -0.00039 -0.00050 -0.01275 -0.01341 1.85195 A28 1.93605 -0.00245 -0.00013 -0.01669 -0.01689 1.91916 A29 1.91687 0.00194 0.00041 0.00828 0.00876 1.92563 A30 1.91675 0.00129 -0.00075 -0.00542 -0.00668 1.91007 A31 1.88496 0.00074 0.00042 0.01590 0.01642 1.90137 A32 1.94161 -0.00101 0.00053 0.01060 0.01118 1.95279 A33 1.99074 -0.00111 -0.00039 -0.00207 -0.00248 1.98826 A34 1.90512 0.00038 -0.00011 -0.00462 -0.00471 1.90040 A35 1.90550 0.00031 0.00037 0.00298 0.00335 1.90885 A36 1.89274 0.00060 0.00025 0.00071 0.00094 1.89369 A37 1.91295 -0.00017 -0.00033 -0.00122 -0.00154 1.91141 A38 1.85163 0.00007 0.00025 0.00468 0.00493 1.85656 A39 1.87001 0.00049 0.00020 0.00119 0.00138 1.87139 A40 1.88990 0.00014 0.00038 0.00709 0.00746 1.89736 A41 1.82330 -0.00004 0.00026 0.00294 0.00318 1.82648 A42 2.12518 -0.01755 -0.00003 -0.01922 -0.01925 2.10594 A43 1.94048 0.00065 -0.00004 -0.00734 -0.00734 1.93314 A44 1.90846 -0.00045 -0.00006 0.00135 0.00127 1.90973 A45 1.89178 0.00008 -0.00015 -0.00655 -0.00669 1.88508 A46 1.98585 -0.00014 0.00052 0.00501 0.00552 1.99137 A47 1.88111 -0.00046 -0.00049 0.00611 0.00555 1.88666 A48 1.85175 0.00031 0.00020 0.00133 0.00151 1.85326 A49 2.04214 -0.00126 -0.00266 -0.00907 -0.01225 2.02989 A50 1.91419 0.00015 0.00068 0.00043 0.00104 1.91524 A51 1.96238 -0.00199 -0.00048 -0.00484 -0.00530 1.95707 A52 1.86045 0.00031 0.00120 0.01052 0.01176 1.87221 A53 1.92584 0.00183 -0.00096 0.00568 0.00475 1.93059 A54 1.88322 -0.00042 -0.00082 -0.00884 -0.00965 1.87357 A55 1.91508 0.00010 0.00044 -0.00313 -0.00269 1.91238 A56 1.95540 -0.00392 0.00107 -0.01061 -0.00952 1.94588 A57 1.90845 0.00508 -0.00136 -0.00033 -0.00162 1.90683 A58 1.98017 -0.00295 -0.00040 -0.01950 -0.01988 1.96029 A59 1.87747 -0.00058 0.00009 0.00533 0.00527 1.88274 A60 1.82986 0.00175 -0.00006 0.00951 0.00924 1.83911 A61 1.90855 0.00056 0.00076 0.01765 0.01833 1.92689 A62 1.90431 0.00107 0.00011 0.00388 0.00399 1.90830 A63 1.91229 -0.00032 -0.00010 -0.00368 -0.00378 1.90851 A64 1.84662 0.00010 -0.00001 0.00186 0.00185 1.84847 A65 1.95313 0.00034 -0.00144 -0.01550 -0.01717 1.93596 A66 1.98098 -0.00136 0.00023 -0.00206 -0.00172 1.97926 A67 1.81180 0.00028 0.00002 0.00062 0.00065 1.81245 A68 1.95246 0.00069 -0.00021 0.00852 0.00829 1.96075 A69 1.89718 -0.00102 0.00104 -0.00243 -0.00142 1.89576 A70 1.85839 0.00104 0.00058 0.01171 0.01220 1.87060 A71 1.91624 -0.00105 0.00051 -0.01231 -0.01188 1.90437 A72 1.89415 0.00163 -0.00090 -0.00350 -0.00454 1.88961 A73 1.88731 -0.00046 -0.00000 0.00944 0.00946 1.89677 A74 2.02385 -0.00093 -0.00022 -0.00714 -0.00750 2.01635 A75 1.86864 0.00063 0.00032 0.01468 0.01505 1.88369 A76 1.86891 0.00019 0.00033 0.00076 0.00113 1.87004 A77 1.80035 0.00051 -0.00017 0.00777 0.00760 1.80794 A78 1.97664 0.00077 0.00189 0.01702 0.01905 1.99569 A79 1.88259 0.00221 0.00053 0.00455 0.00482 1.88741 A80 1.94003 -0.00140 0.00027 -0.00297 -0.00266 1.93737 A81 1.85484 -0.00068 -0.00035 0.00239 0.00202 1.85686 A82 1.95901 0.00023 0.00035 0.00955 0.00999 1.96900 A83 1.89010 -0.00057 -0.00003 0.00260 0.00264 1.89273 A84 1.93320 0.00022 -0.00077 -0.01591 -0.01673 1.91647 A85 1.90410 -0.00031 -0.00021 0.00671 0.00631 1.91041 A86 1.98144 -0.00072 0.00024 -0.00369 -0.00351 1.97794 A87 1.91264 0.00044 0.00025 0.00155 0.00181 1.91445 A88 1.85099 0.00144 0.00029 0.01547 0.01580 1.86678 A89 1.89948 -0.00053 -0.00051 -0.01574 -0.01617 1.88331 A90 1.91291 -0.00032 -0.00009 -0.00464 -0.00469 1.90822 A91 1.88602 0.00090 -0.00004 -0.00058 -0.00066 1.88536 A92 1.93613 -0.00116 -0.00030 -0.00963 -0.00993 1.92620 A93 1.87498 0.00078 0.00050 0.01546 0.01597 1.89095 A94 1.94687 0.00029 0.00004 -0.00109 -0.00108 1.94579 A95 1.95161 -0.00078 0.00022 -0.00151 -0.00133 1.95028 A96 1.86746 -0.00005 -0.00040 -0.00220 -0.00256 1.86490 A97 1.90231 0.00097 0.00073 0.01101 0.01175 1.91406 A98 1.92636 -0.00180 -0.00023 -0.00652 -0.00675 1.91961 A99 1.84541 0.00051 0.00021 0.00583 0.00605 1.85146 A100 1.88839 -0.00137 0.00013 -0.00185 -0.00207 1.88633 A101 1.82980 0.00088 0.00019 0.01719 0.01728 1.84708 A102 1.92313 0.00059 0.00021 -0.00841 -0.00810 1.91503 A103 1.98195 0.00458 -0.00138 0.01717 0.01576 1.99771 A104 1.91686 -0.00103 0.00074 -0.00272 -0.00194 1.91492 A105 1.92144 -0.00355 0.00010 -0.02087 -0.02070 1.90075 A106 1.91457 0.00099 0.00042 0.01807 0.01818 1.93275 A107 1.90449 -0.00148 -0.00135 -0.01810 -0.01926 1.88523 A108 1.86804 0.00092 0.00104 0.01161 0.01270 1.88074 A109 1.94363 0.00058 -0.00030 -0.00185 -0.00196 1.94167 A110 1.90582 -0.00079 -0.00011 -0.01050 -0.01073 1.89509 A111 1.92575 -0.00020 0.00036 0.00150 0.00183 1.92759 A112 1.85688 -0.00077 -0.00039 0.00344 0.00305 1.85993 A113 1.89748 -0.00085 -0.00030 -0.00720 -0.00750 1.88998 A114 1.89658 -0.00066 -0.00013 -0.00521 -0.00534 1.89124 A115 1.91276 -0.00086 0.00140 0.00904 0.01018 1.92294 A116 1.95887 0.00109 -0.00010 0.01089 0.01094 1.96981 A117 1.91847 -0.00095 -0.00102 -0.01274 -0.01372 1.90475 A118 1.86904 -0.00080 0.00026 -0.01048 -0.01022 1.85882 A119 1.88465 0.00206 -0.00050 0.00266 0.00228 1.88692 A120 1.91804 -0.00049 -0.00000 0.00061 0.00058 1.91861 A121 1.93702 -0.00718 0.00180 -0.00594 -0.00448 1.93255 A122 1.89064 0.00293 -0.00014 0.00737 0.00691 1.89754 A123 1.88386 0.00286 0.00023 0.01425 0.01394 1.89780 A124 1.90510 -0.00010 -0.00009 0.03644 0.03641 1.94150 A125 1.96218 0.00264 -0.00159 -0.05147 -0.05293 1.90924 A126 1.88300 -0.00092 -0.00020 0.00100 0.00107 1.88407 A127 1.82287 0.00249 -0.00015 0.00025 0.00010 1.82296 A128 1.88761 -0.00060 0.00004 0.00359 0.00363 1.89124 A129 1.94756 -0.00195 -0.00171 -0.04595 -0.04868 1.89888 A130 1.95023 -0.00159 -0.00032 -0.02394 -0.02525 1.92497 A131 1.86118 0.00147 -0.00089 -0.01864 -0.02170 1.83947 D1 -2.98793 0.00065 0.00047 0.00226 0.00281 -2.98512 D2 1.19134 -0.00202 0.00058 -0.00358 -0.00292 1.18842 D3 -0.90417 0.00019 0.00011 -0.00186 -0.00167 -0.90585 D4 -0.90749 0.00039 -0.00021 -0.01640 -0.01657 -0.92406 D5 -3.01141 -0.00228 -0.00009 -0.02223 -0.02229 -3.03371 D6 1.17626 -0.00007 -0.00056 -0.02051 -0.02105 1.15521 D7 1.22200 0.00046 0.00021 -0.01927 -0.01913 1.20287 D8 -0.88192 -0.00222 0.00033 -0.02511 -0.02485 -0.90678 D9 -2.97743 0.00000 -0.00014 -0.02339 -0.02361 -3.00104 D10 -1.71427 -0.00263 0.00223 -0.00410 -0.00192 -1.71619 D11 2.43096 -0.00230 0.00238 0.01369 0.01610 2.44706 D12 0.35352 -0.00175 0.00278 0.02547 0.02827 0.38178 D13 0.99222 0.00068 0.00049 0.01115 0.01161 1.00383 D14 -3.11804 0.00080 0.00095 0.01668 0.01760 -3.10045 D15 -1.05965 0.00107 0.00081 0.01172 0.01249 -1.04717 D16 3.08416 -0.00149 0.00038 0.00443 0.00485 3.08901 D17 -1.02611 -0.00138 0.00084 0.00996 0.01084 -1.01527 D18 1.03228 -0.00110 0.00070 0.00500 0.00573 1.03801 D19 -1.12732 -0.00097 -0.00012 0.00025 0.00014 -1.12718 D20 1.04560 -0.00086 0.00034 0.00578 0.00613 1.05173 D21 3.10399 -0.00058 0.00020 0.00082 0.00102 3.10501 D22 3.06198 -0.00099 -0.00068 -0.00408 -0.00474 3.05725 D23 0.80401 -0.00029 -0.00016 0.01790 0.01776 0.82177 D24 -1.29799 0.00023 -0.00020 0.01197 0.01178 -1.28621 D25 -1.12827 0.00294 -0.00042 -0.00150 -0.00191 -1.13018 D26 2.89693 0.00364 0.00010 0.02048 0.02059 2.91753 D27 0.79494 0.00416 0.00006 0.01455 0.01461 0.80955 D28 1.01092 -0.00129 -0.00125 -0.00652 -0.00776 1.00316 D29 -1.24705 -0.00059 -0.00074 0.01545 0.01474 -1.23232 D30 2.93413 -0.00007 -0.00078 0.00953 0.00875 2.94289 D31 -1.94454 0.00008 0.00830 -0.13697 -0.12869 -2.07323 D32 2.19327 -0.00097 0.00814 -0.13940 -0.13125 2.06202 D33 0.08366 0.00119 0.00941 -0.13298 -0.12357 -0.03991 D34 -1.23265 -0.00410 -0.00767 -0.11107 -0.11873 -1.35138 D35 2.96144 -0.00402 -0.00637 -0.08721 -0.09360 2.86783 D36 0.80791 -0.00242 -0.00724 -0.09501 -0.10225 0.70566 D37 -1.00958 -0.00047 -0.00071 -0.00452 -0.00521 -1.01479 D38 1.11033 -0.00017 -0.00073 -0.00841 -0.00911 1.10122 D39 3.12722 0.00029 -0.00029 -0.00373 -0.00399 3.12323 D40 3.06940 -0.00082 -0.00075 -0.00382 -0.00458 3.06483 D41 -1.09387 -0.00052 -0.00078 -0.00771 -0.00848 -1.10235 D42 0.92303 -0.00006 -0.00033 -0.00303 -0.00336 0.91967 D43 1.01258 0.00012 -0.00067 0.00506 0.00437 1.01696 D44 3.13249 0.00042 -0.00070 0.00117 0.00047 3.13296 D45 -1.13380 0.00088 -0.00025 0.00585 0.00559 -1.12821 D46 0.80844 0.00034 0.00172 0.00373 0.00549 0.81393 D47 -1.14920 0.00009 0.00114 -0.00355 -0.00238 -1.15158 D48 2.95793 0.00111 0.00158 0.00790 0.00948 2.96741 D49 1.00029 0.00086 0.00101 0.00062 0.00161 1.00190 D50 -1.24536 -0.00030 0.00151 -0.00059 0.00091 -1.24445 D51 3.08019 -0.00056 0.00093 -0.00787 -0.00696 3.07323 D52 -1.09007 0.00554 -0.00231 0.01467 0.01225 -1.07783 D53 1.18601 0.00430 -0.00260 0.00054 -0.00197 1.18405 D54 -3.06782 0.00319 -0.00295 0.00913 0.00619 -3.06163 D55 -0.79474 -0.00128 -0.00023 -0.00337 -0.00359 -0.79833 D56 -3.00204 -0.00124 -0.00083 -0.00553 -0.00635 -3.00839 D57 1.26981 -0.00141 -0.00095 -0.00426 -0.00517 1.26464 D58 -3.04726 0.00061 -0.00032 0.01896 0.01863 -3.02863 D59 1.02863 0.00065 -0.00092 0.01679 0.01587 1.04449 D60 -0.98270 0.00048 -0.00104 0.01807 0.01704 -0.96566 D61 1.28451 0.00035 0.00004 0.00149 0.00155 1.28606 D62 -0.92278 0.00039 -0.00056 -0.00067 -0.00122 -0.92400 D63 -2.93411 0.00022 -0.00068 0.00060 -0.00004 -2.93416 D64 -2.90303 0.00162 -0.01134 0.00200 -0.00936 -2.91239 D65 -0.80154 -0.00084 -0.01223 -0.02873 -0.04086 -0.84240 D66 1.31861 -0.00083 -0.01177 -0.00917 -0.02091 1.29770 D67 1.77818 -0.00064 0.00980 -0.02857 -0.01872 1.75947 D68 -0.37146 -0.00172 0.01088 -0.03282 -0.02189 -0.39335 D69 -2.47059 -0.00088 0.00983 -0.03299 -0.02310 -2.49369 D70 -0.27992 0.00054 0.01097 0.00072 0.01164 -0.26828 D71 -2.42956 -0.00054 0.01205 -0.00353 0.00847 -2.42110 D72 1.75449 0.00030 0.01100 -0.00370 0.00725 1.76175 D73 -2.36576 -0.00058 0.01060 -0.02229 -0.01167 -2.37743 D74 1.76778 -0.00166 0.01168 -0.02654 -0.01485 1.75294 D75 -0.33135 -0.00082 0.01064 -0.02671 -0.01606 -0.34741 D76 0.91830 0.00081 0.00072 -0.00661 -0.00587 0.91243 D77 3.08227 0.00063 0.00101 -0.00681 -0.00580 3.07647 D78 -1.15268 0.00063 0.00124 0.00184 0.00310 -1.14958 D79 -1.20844 0.00063 0.00094 0.00019 0.00114 -1.20730 D80 0.95553 0.00044 0.00122 -0.00001 0.00121 0.95674 D81 3.00376 0.00044 0.00145 0.00863 0.01011 3.01387 D82 3.06062 0.00031 0.00069 -0.00512 -0.00442 3.05620 D83 -1.05860 0.00012 0.00097 -0.00531 -0.00435 -1.06295 D84 0.98964 0.00012 0.00120 0.00333 0.00455 0.99419 D85 1.41399 0.00016 -0.00560 0.13872 0.13321 1.54720 D86 -2.78942 0.00032 -0.00570 0.13850 0.13276 -2.65666 D87 -0.65391 0.00274 -0.00601 0.14756 0.14149 -0.51242 D88 -2.94179 0.00008 -0.00498 -0.03230 -0.03727 -2.97905 D89 1.32719 -0.00045 -0.00497 -0.03466 -0.03961 1.28758 D90 1.16021 -0.00032 -0.00526 -0.02737 -0.03265 1.12756 D91 -0.85399 -0.00085 -0.00525 -0.02972 -0.03500 -0.88899 D92 -0.90495 0.00012 -0.00508 -0.03859 -0.04366 -0.94861 D93 -2.91916 -0.00042 -0.00507 -0.04095 -0.04601 -2.96517 D94 1.05198 0.00053 0.00570 0.03914 0.04473 1.09671 D95 -1.17820 0.00043 0.00706 0.04248 0.04940 -1.12879 D96 3.09480 -0.00034 0.00625 0.02916 0.03530 3.13010 D97 1.10782 -0.00032 -0.00520 0.00078 -0.00447 1.10335 D98 -2.94697 -0.00109 -0.00577 -0.01945 -0.02521 -2.97217 D99 -0.92533 -0.00025 -0.00586 -0.01539 -0.02125 -0.94658 D100 -3.00433 -0.00149 -0.00601 -0.00117 -0.00720 -3.01153 D101 -0.77593 -0.00225 -0.00657 -0.02139 -0.02794 -0.80387 D102 1.24571 -0.00141 -0.00666 -0.01733 -0.02398 1.22172 D103 -0.91220 -0.00055 -0.00654 -0.00707 -0.01362 -0.92582 D104 1.31621 -0.00131 -0.00711 -0.02730 -0.03436 1.28185 D105 -2.94534 -0.00047 -0.00719 -0.02323 -0.03040 -2.97575 D106 2.70964 -0.00102 0.00441 -0.06130 -0.05692 2.65273 D107 0.56654 -0.00115 0.00459 -0.06258 -0.05797 0.50857 D108 -1.50627 -0.00182 0.00591 -0.05325 -0.04733 -1.55360 D109 0.94993 0.00478 0.00016 -0.00608 -0.00592 0.94400 D110 -1.14799 0.00124 0.00113 -0.00277 -0.00161 -1.14960 D111 3.10489 0.00002 0.00025 -0.02994 -0.02973 3.07515 D112 -1.07211 -0.00006 -0.00173 -0.00989 -0.01164 -1.08375 D113 1.08246 0.00083 -0.00076 0.00322 0.00244 1.08490 D114 -3.09591 -0.00012 -0.00177 -0.01629 -0.01805 -3.11397 D115 1.05527 -0.00217 -0.00118 -0.01971 -0.02095 1.03432 D116 -3.07334 -0.00128 -0.00021 -0.00660 -0.00687 -3.08021 D117 -0.96853 -0.00223 -0.00122 -0.02611 -0.02736 -0.99589 D118 3.03325 -0.00014 -0.00082 0.00294 0.00215 3.03540 D119 -1.09536 0.00075 0.00014 0.01605 0.01623 -1.07913 D120 1.00945 -0.00021 -0.00087 -0.00346 -0.00426 1.00519 D121 -0.14215 -0.00017 0.00112 -0.02296 -0.02182 -0.16397 D122 1.91785 0.00098 0.00149 -0.00129 0.00020 1.91806 D123 -2.22019 0.00039 0.00173 -0.00876 -0.00699 -2.22718 D124 2.10317 -0.00115 0.00004 -0.03160 -0.03157 2.07160 D125 -2.12001 -0.00000 0.00040 -0.00993 -0.00954 -2.12956 D126 0.02513 -0.00059 0.00064 -0.01740 -0.01674 0.00840 D127 -2.13288 -0.00010 0.00127 -0.01374 -0.01248 -2.14536 D128 -0.07288 0.00105 0.00164 0.00793 0.00955 -0.06334 D129 2.07227 0.00046 0.00188 0.00046 0.00235 2.07462 D130 -1.01904 -0.00015 0.00970 0.03868 0.04829 -0.97075 D131 1.12022 0.00007 0.00953 0.03086 0.04032 1.16054 D132 -3.12749 -0.00016 0.00918 0.03204 0.04110 -3.08640 D133 3.03362 -0.00007 0.01169 0.05447 0.06628 3.09991 D134 -1.11030 0.00014 0.01152 0.04665 0.05832 -1.05198 D135 0.92517 -0.00008 0.01117 0.04782 0.05909 0.98426 D136 0.96331 0.00013 0.01019 0.04544 0.05559 1.01891 D137 3.10258 0.00034 0.01002 0.03762 0.04762 -3.13298 D138 -1.14514 0.00012 0.00967 0.03879 0.04840 -1.09674 D139 -0.86915 0.00044 -0.00151 0.00986 0.00849 -0.86066 D140 -3.00946 0.00062 -0.00185 0.00129 -0.00054 -3.01000 D141 1.21706 0.00048 -0.00164 0.00637 0.00480 1.22185 D142 -3.02326 -0.00018 -0.00055 0.03004 0.02953 -2.99373 D143 1.11962 0.00000 -0.00089 0.02147 0.02050 1.14012 D144 -0.93705 -0.00014 -0.00068 0.02655 0.02583 -0.91121 D145 1.17571 -0.00031 -0.00107 0.02280 0.02181 1.19752 D146 -0.96460 -0.00013 -0.00141 0.01424 0.01278 -0.95182 D147 -3.02127 -0.00026 -0.00120 0.01931 0.01811 -3.00315 D148 2.91143 0.00007 -0.00298 0.00460 0.00160 2.91303 D149 -1.35230 0.00023 -0.00242 0.01433 0.01188 -1.34042 D150 -1.20616 -0.00069 -0.00320 -0.01990 -0.02307 -1.22923 D151 0.81329 -0.00053 -0.00265 -0.01017 -0.01280 0.80050 D152 0.87791 -0.00032 -0.00268 -0.00508 -0.00776 0.87015 D153 2.89736 -0.00016 -0.00213 0.00465 0.00252 2.89988 D154 1.11680 0.00037 -0.00225 -0.00957 -0.01189 1.10491 D155 -3.04602 0.00551 -0.00369 0.01900 0.01527 -3.03075 D156 -0.97909 0.00211 -0.00336 -0.00012 -0.00354 -0.98262 D157 -1.00351 0.00005 0.00135 0.03200 0.03338 -0.97014 D158 -3.13714 -0.00035 0.00233 0.03442 0.03682 -3.10031 D159 1.06213 0.00016 0.00204 0.03591 0.03807 1.10020 D160 3.13667 0.00012 0.00043 0.02640 0.02679 -3.11973 D161 1.00305 -0.00028 0.00140 0.02882 0.03023 1.03328 D162 -1.08087 0.00024 0.00111 0.03031 0.03148 -1.04939 D163 0.99707 0.00009 0.00119 0.03844 0.03957 1.03664 D164 -1.13656 -0.00031 0.00217 0.04086 0.04302 -1.09354 D165 3.06271 0.00021 0.00188 0.04235 0.04427 3.10698 D166 -2.75961 -0.00164 0.00017 0.06225 0.06254 -2.69707 D167 -0.64938 0.00037 0.00128 0.07264 0.07386 -0.57552 D168 1.46565 -0.00004 0.00094 0.07132 0.07220 1.53785 D169 1.10553 -0.00008 0.00044 0.00915 0.00965 1.11518 D170 -3.08718 0.00008 0.00051 0.02560 0.02605 -3.06113 D171 -1.03947 0.00010 0.00002 0.01322 0.01324 -1.02623 D172 2.84888 -0.00044 -0.00348 0.02013 0.01665 2.86553 D173 0.71620 0.00023 -0.00310 0.03323 0.03013 0.74633 D174 -1.37432 0.00063 -0.00277 0.03782 0.03504 -1.33928 D175 -0.99604 -0.00048 0.00293 0.03558 0.03855 -0.95748 D176 -3.07030 0.00040 0.00175 0.03583 0.03753 -3.03277 D177 1.07262 0.00095 0.00256 0.03664 0.03915 1.11177 D178 -3.01958 -0.00332 0.00341 0.00563 0.00910 -3.01049 D179 1.18934 -0.00245 0.00222 0.00588 0.00807 1.19741 D180 -0.95093 -0.00190 0.00303 0.00669 0.00969 -0.94123 D181 1.10377 -0.00121 0.00371 0.02261 0.02635 1.13011 D182 -0.97050 -0.00033 0.00252 0.02285 0.02533 -0.94517 D183 -3.11076 0.00022 0.00333 0.02367 0.02695 -3.08382 D184 1.16021 0.00074 -0.00605 -0.01067 -0.01687 1.14334 D185 -3.03180 -0.00185 -0.00518 0.03518 0.02988 -3.00191 D186 -0.99724 0.00013 -0.00537 0.04784 0.04248 -0.95476 D187 -3.06521 0.00207 -0.00650 0.00710 0.00062 -3.06459 D188 -0.97403 -0.00052 -0.00563 0.05295 0.04737 -0.92666 D189 1.06053 0.00146 -0.00582 0.06560 0.05997 1.12050 D190 -0.90787 0.00134 -0.00646 0.00004 -0.00648 -0.91435 D191 1.18331 -0.00125 -0.00559 0.04589 0.04027 1.22358 D192 -3.06532 0.00073 -0.00578 0.05855 0.05287 -3.01245 D193 0.98530 0.00008 -0.00196 -0.03720 -0.03929 0.94601 D194 3.11426 0.00041 -0.00111 -0.02512 -0.02636 3.08790 D195 -1.10420 0.00050 -0.00124 -0.02861 -0.02994 -1.13414 D196 3.09544 -0.00073 -0.00357 -0.04902 -0.05264 3.04280 D197 -1.05878 -0.00040 -0.00272 -0.03694 -0.03972 -1.09850 D198 1.00594 -0.00032 -0.00285 -0.04043 -0.04329 0.96265 D199 -1.05678 -0.00114 -0.00339 -0.05549 -0.05883 -1.11561 D200 1.07218 -0.00080 -0.00254 -0.04341 -0.04590 1.02628 D201 3.13690 -0.00072 -0.00267 -0.04690 -0.04947 3.08742 D202 2.83309 0.00216 0.00118 0.05896 0.06006 2.89315 D203 0.71706 0.00154 0.00176 0.04962 0.05142 0.76847 D204 -1.40234 0.00228 0.00185 0.06315 0.06505 -1.33729 D205 -1.77802 0.00080 -0.00398 0.09337 0.08927 -1.68875 D206 2.40537 0.00173 -0.00581 0.08259 0.07691 2.48228 D207 0.36250 -0.00001 -0.00536 0.08500 0.07963 0.44213 D208 -1.49930 -0.00013 0.02064 -0.37164 -0.35054 -1.84984 D209 2.70185 0.00040 0.02318 -0.30051 -0.27807 2.42377 D210 2.70135 0.00072 0.01978 -0.40023 -0.38011 2.32124 D211 0.61931 0.00125 0.02232 -0.32910 -0.30764 0.31167 D212 0.61262 0.00027 0.02112 -0.39333 -0.37120 0.24142 D213 -1.46942 0.00080 0.02366 -0.32220 -0.29873 -1.76816 Item Value Threshold Converged? Maximum Force 0.017548 0.002500 NO RMS Force 0.001821 0.001667 NO Maximum Displacement 1.123811 0.010000 NO RMS Displacement 0.170849 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911599 1.329404 -0.126310 2 6 0 -0.436560 0.615700 -0.014162 3 8 0 1.861685 0.446437 -0.753214 4 6 0 0.831280 2.584869 -1.001251 5 6 0 -1.570519 1.549372 0.440503 6 8 0 -0.294698 -0.439460 0.921851 7 6 0 2.709170 -0.232591 0.099285 8 6 0 -0.224952 3.525159 -0.415408 9 7 0 2.117299 3.267600 -1.177967 10 8 0 -2.839646 0.872462 0.426511 11 6 0 -1.631795 2.895804 -0.304861 12 8 0 3.714220 0.717666 0.504706 13 6 0 3.389636 -1.418084 -0.657657 14 6 0 -3.365330 0.366431 -0.767417 15 7 0 -2.627775 3.763292 0.335589 16 6 0 4.858765 0.184616 1.152193 17 6 0 4.816187 -1.023552 -1.062748 18 8 0 2.649907 -1.822578 -1.782126 19 8 0 -2.924160 -0.962930 -1.008440 20 6 0 -4.906607 0.345090 -0.676463 21 6 0 5.643662 -0.769271 0.200014 22 6 0 4.545726 -0.467666 2.500315 23 7 0 5.340520 -2.056200 -1.965713 24 6 0 -3.175677 -1.874634 0.071072 25 6 0 -5.302650 -0.591382 0.462402 26 8 0 -5.422317 1.649937 -0.516880 27 8 0 6.897328 -0.237732 -0.224161 28 8 0 3.886154 0.489564 3.307205 29 6 0 -4.692944 -1.984058 0.257445 30 6 0 -2.491435 -3.180885 -0.319478 31 8 0 -6.720844 -0.652016 0.508198 32 8 0 -5.060351 -2.765523 1.410947 33 7 0 -1.028924 -3.007571 -0.374076 34 1 0 1.270895 1.604769 0.874091 35 1 0 -0.671171 0.237992 -1.022335 36 1 0 0.505662 2.262986 -2.001009 37 1 0 -1.411556 1.738582 1.508789 38 1 0 -0.477145 -1.292350 0.460039 39 1 0 2.163354 -0.573934 0.987014 40 1 0 0.097351 3.841267 0.591565 41 1 0 -0.277976 4.436330 -1.023233 42 1 0 2.809903 2.553102 -1.407830 43 1 0 2.418511 3.638372 -0.274500 44 1 0 -2.000754 2.704673 -1.321168 45 1 0 3.470484 -2.263496 0.058355 46 1 0 -3.042417 0.942335 -1.640986 47 1 0 -2.779914 4.587549 -0.244032 48 1 0 -2.255612 4.108984 1.221791 49 1 0 5.479424 1.065219 1.354952 50 1 0 4.773362 -0.088821 -1.631573 51 1 0 3.329613 -2.187630 -2.385561 52 1 0 -5.268500 -0.086463 -1.625126 53 1 0 5.808870 -1.743083 0.700621 54 1 0 3.927882 -1.368383 2.356132 55 1 0 5.497016 -0.800904 2.954908 56 1 0 6.188475 -1.718348 -2.417079 57 1 0 5.614838 -2.882146 -1.429943 58 1 0 -2.716443 -1.494328 0.991197 59 1 0 -4.905373 -0.168728 1.398305 60 1 0 -6.278797 1.556225 -0.072080 61 1 0 7.464706 -0.137850 0.555276 62 1 0 3.467027 0.027655 4.047165 63 1 0 -5.136728 -2.421564 -0.648473 64 1 0 -2.773878 -3.958174 0.406144 65 1 0 -2.859383 -3.490398 -1.307824 66 1 0 -6.913032 -1.418945 1.076849 67 1 0 -5.251148 -3.667640 1.119516 68 1 0 -0.737122 -2.988633 -1.348808 69 1 0 -0.561820 -3.816614 0.032397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2205135 0.0653286 0.0574570 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4053.7701085527 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.91246151 A.U. after 12 cycles Convg = 0.4820D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015518360 RMS 0.001923328 Step number 50 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.67D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00025 0.00146 0.00281 0.00341 0.00404 Eigenvalues --- 0.00470 0.00495 0.00523 0.00667 0.00676 Eigenvalues --- 0.00731 0.00761 0.00773 0.00905 0.00994 Eigenvalues --- 0.01121 0.01156 0.01296 0.01303 0.01365 Eigenvalues --- 0.01408 0.01575 0.01807 0.01892 0.02071 Eigenvalues --- 0.02568 0.02929 0.03012 0.03157 0.03372 Eigenvalues --- 0.03659 0.03778 0.03984 0.04153 0.04225 Eigenvalues --- 0.04257 0.04351 0.04449 0.04472 0.04518 Eigenvalues --- 0.04563 0.04626 0.04673 0.04710 0.04780 Eigenvalues --- 0.04862 0.04894 0.04942 0.04996 0.05059 Eigenvalues --- 0.05204 0.05232 0.05273 0.05297 0.05333 Eigenvalues --- 0.05430 0.05545 0.05635 0.05667 0.05749 Eigenvalues --- 0.05883 0.05908 0.05983 0.06095 0.06343 Eigenvalues --- 0.06522 0.06683 0.06711 0.06810 0.06959 Eigenvalues --- 0.07012 0.07307 0.07320 0.07508 0.07757 Eigenvalues --- 0.08420 0.08549 0.08739 0.08889 0.09174 Eigenvalues --- 0.09267 0.09978 0.10267 0.10423 0.10827 Eigenvalues --- 0.11124 0.11719 0.12191 0.12515 0.12947 Eigenvalues --- 0.13408 0.13725 0.14845 0.15364 0.15687 Eigenvalues --- 0.15909 0.15958 0.15985 0.15995 0.16006 Eigenvalues --- 0.16025 0.16032 0.16066 0.16092 0.16184 Eigenvalues --- 0.16226 0.16250 0.16387 0.16476 0.16828 Eigenvalues --- 0.16976 0.17630 0.17764 0.18033 0.18604 Eigenvalues --- 0.19079 0.19277 0.19697 0.20099 0.20320 Eigenvalues --- 0.20622 0.21101 0.21551 0.22270 0.22919 Eigenvalues --- 0.24909 0.25258 0.25847 0.25944 0.26619 Eigenvalues --- 0.26865 0.26996 0.27204 0.27256 0.27336 Eigenvalues --- 0.27532 0.27709 0.28237 0.28366 0.28824 Eigenvalues --- 0.29854 0.31843 0.32961 0.33550 0.34130 Eigenvalues --- 0.34150 0.34182 0.34227 0.34287 0.34313 Eigenvalues --- 0.34358 0.34362 0.34384 0.34414 0.34440 Eigenvalues --- 0.34481 0.34508 0.34568 0.34603 0.34617 Eigenvalues --- 0.34785 0.35026 0.35227 0.35322 0.35564 Eigenvalues --- 0.35943 0.36104 0.36428 0.36749 0.37228 Eigenvalues --- 0.37889 0.38222 0.38955 0.39348 0.40620 Eigenvalues --- 0.41178 0.41269 0.41673 0.42007 0.42570 Eigenvalues --- 0.43550 0.43834 0.43917 0.43983 0.44011 Eigenvalues --- 0.44060 0.44108 0.44191 0.44202 0.45976 Eigenvalues --- 0.48342 0.50356 0.51373 0.51470 0.51481 Eigenvalues --- 0.51529 0.51663 0.52137 0.55646 1.04580 Eigenvalues --- 5.271681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.932 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.60021 0.39979 Cosine: 0.932 > 0.500 Length: 1.142 GDIIS step was calculated using 2 of the last 50 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.202 Iteration 1 RMS(Cart)= 0.06635215 RMS(Int)= 0.00234498 Iteration 2 RMS(Cart)= 0.00264338 RMS(Int)= 0.00001480 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00001375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001375 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89041 0.00229 0.00109 -0.00011 0.00099 2.89139 R2 2.72232 -0.00077 0.00080 -0.00091 -0.00011 2.72222 R3 2.89576 0.00229 0.00037 -0.00234 -0.00197 2.89379 R4 2.07502 0.00033 -0.00011 -0.00001 -0.00012 2.07490 R5 2.90571 0.00480 0.00031 -0.00249 -0.00218 2.90353 R6 2.67889 0.00491 -0.00029 0.00121 0.00092 2.67980 R7 2.08223 -0.00266 -0.00028 -0.00062 -0.00090 2.08133 R8 2.60896 0.00202 0.00043 -0.00073 -0.00030 2.60867 R9 2.89257 -0.00013 -0.00091 0.00106 0.00015 2.89271 R10 2.77165 -0.00074 -0.00022 0.00046 0.00025 2.77190 R11 2.07797 0.00044 0.00012 -0.00004 0.00007 2.07804 R12 2.71824 -0.00194 0.00095 -0.00153 -0.00058 2.71766 R13 2.91055 0.00277 0.00024 -0.00021 0.00002 2.91057 R14 2.07208 0.00061 -0.00009 0.00044 0.00035 2.07243 R15 1.86498 0.00005 0.00025 -0.00093 -0.00068 1.86429 R16 2.72375 0.00090 0.00108 -0.00170 -0.00061 2.72314 R17 2.95269 -0.00138 -0.00077 0.00164 0.00087 2.95355 R18 2.07224 -0.00101 0.00002 0.00001 0.00003 2.07227 R19 2.91993 -0.00055 0.00027 0.00023 0.00048 2.92041 R20 2.08538 -0.00029 0.00002 0.00003 0.00005 2.08543 R21 2.07224 0.00005 0.00006 0.00014 0.00019 2.07244 R22 1.92997 -0.00087 -0.00014 0.00034 0.00021 1.93017 R23 1.93127 -0.00018 0.00001 0.00003 0.00003 1.93130 R24 2.64418 -0.00573 -0.00072 -0.00041 -0.00113 2.64305 R25 2.77390 -0.00121 -0.00043 -0.00112 -0.00156 2.77234 R26 2.07486 -0.00008 -0.00002 0.00019 0.00017 2.07503 R27 2.68139 0.00100 0.00050 -0.00106 -0.00055 2.68084 R28 2.89985 0.00268 0.00001 -0.00014 -0.00013 2.89972 R29 2.65589 0.00140 0.00112 -0.00138 -0.00026 2.65563 R30 2.09915 -0.00062 -0.00061 0.00113 0.00052 2.09967 R31 2.68575 0.00075 0.00018 0.00179 0.00196 2.68772 R32 2.91794 -0.00296 0.00056 -0.00106 -0.00049 2.91744 R33 2.06928 -0.00027 -0.00010 0.00100 0.00090 2.07018 R34 1.92577 -0.00008 -0.00003 0.00033 0.00030 1.92607 R35 1.93026 -0.00052 -0.00005 0.00008 0.00003 1.93029 R36 2.94737 -0.00017 -0.00073 0.00121 0.00048 2.94785 R37 2.89128 0.00149 0.00062 -0.00092 -0.00030 2.89098 R38 2.07163 -0.00024 0.00003 0.00001 0.00004 2.07168 R39 2.89316 0.00025 -0.00027 0.00002 -0.00026 2.89290 R40 2.77515 -0.00042 0.00033 -0.00086 -0.00053 2.77462 R41 2.06933 -0.00047 -0.00010 0.00024 0.00013 2.06946 R42 1.85096 0.00031 -0.00009 0.00042 0.00032 1.85129 R43 2.71214 -0.00115 -0.00002 0.00285 0.00281 2.71496 R44 2.88506 0.00029 -0.00051 0.00139 0.00090 2.88596 R45 2.66850 -0.00183 -0.00040 -0.00142 -0.00181 2.66668 R46 2.08484 -0.00016 0.00011 0.00081 0.00092 2.08576 R47 2.69519 0.00013 0.00022 -0.00063 -0.00041 2.69477 R48 2.09258 -0.00048 -0.00011 0.00013 0.00002 2.09259 R49 2.67408 0.00065 -0.00003 -0.00033 -0.00036 2.67372 R50 2.08197 -0.00011 -0.00013 0.00039 0.00025 2.08222 R51 2.08954 -0.00047 -0.00001 0.00021 0.00019 2.08973 R52 1.92428 -0.00041 0.00001 0.00016 0.00017 1.92445 R53 1.93130 -0.00061 -0.00004 0.00029 0.00025 1.93155 R54 2.89616 0.00158 -0.00077 -0.00073 -0.00150 2.89465 R55 2.88269 -0.00339 -0.00042 0.00077 0.00035 2.88304 R56 2.07195 -0.00066 -0.00034 -0.00025 -0.00059 2.07136 R57 2.89893 -0.00152 -0.00141 0.00008 -0.00132 2.89760 R58 2.68384 0.00331 0.00036 0.00063 0.00099 2.68483 R59 2.08074 -0.00072 -0.00025 0.00025 -0.00000 2.08074 R60 1.83234 0.00135 0.00004 0.00083 0.00087 1.83321 R61 1.83159 0.00041 0.00009 -0.00013 -0.00004 1.83155 R62 1.82881 0.00069 0.00005 -0.00015 -0.00010 1.82871 R63 2.72294 -0.00163 0.00134 -0.00187 -0.00052 2.72242 R64 2.07788 0.00065 0.00015 -0.00015 -0.00001 2.07787 R65 2.78500 0.00696 0.00111 -0.00500 -0.00389 2.78111 R66 2.07911 -0.00295 -0.00109 0.00033 -0.00076 2.07836 R67 2.07699 0.00031 0.00019 0.00231 0.00250 2.07949 R68 1.84040 -0.00105 -0.00007 -0.00042 -0.00049 1.83991 R69 1.82742 0.00079 0.00002 -0.00012 -0.00010 1.82732 R70 1.92308 -0.00062 -0.00036 0.00091 0.00055 1.92363 R71 1.92525 -0.00105 -0.00059 0.00087 0.00028 1.92554 A1 1.90415 -0.00333 -0.00060 -0.00402 -0.00460 1.89955 A2 1.95839 0.00162 0.00095 0.00167 0.00259 1.96098 A3 1.91625 0.00029 -0.00151 0.00117 -0.00032 1.91593 A4 1.86321 0.00270 0.00110 -0.00137 -0.00026 1.86295 A5 1.91174 0.00026 -0.00044 0.00217 0.00175 1.91349 A6 1.90910 -0.00150 0.00050 0.00034 0.00084 1.90993 A7 1.96965 -0.00247 0.00001 0.00396 0.00396 1.97361 A8 1.88338 0.00420 0.00002 0.00007 0.00010 1.88349 A9 1.85515 0.00109 -0.00049 -0.00026 -0.00075 1.85440 A10 1.90766 0.00008 -0.00039 0.00023 -0.00016 1.90750 A11 1.89829 0.00064 0.00055 -0.00352 -0.00297 1.89532 A12 1.95012 -0.00365 0.00030 -0.00043 -0.00013 1.94999 A13 2.02371 -0.00159 -0.00187 0.00568 0.00381 2.02752 A14 1.89750 0.00082 -0.00019 -0.00011 -0.00032 1.89719 A15 1.98691 0.00142 0.00041 -0.00067 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0.00077 0.00253 -0.16143 D122 1.91806 -0.00004 -0.00002 0.00436 0.00434 1.92240 D123 -2.22718 0.00010 0.00057 0.00309 0.00366 -2.22352 D124 2.07160 -0.00037 0.00255 0.00061 0.00316 2.07477 D125 -2.12956 -0.00043 0.00077 0.00420 0.00497 -2.12458 D126 0.00840 -0.00029 0.00135 0.00293 0.00429 0.01268 D127 -2.14536 -0.00009 0.00101 0.00213 0.00314 -2.14222 D128 -0.06334 -0.00014 -0.00077 0.00572 0.00495 -0.05838 D129 2.07462 -0.00001 -0.00019 0.00445 0.00426 2.07888 D130 -0.97075 -0.00051 -0.00391 0.00588 0.00198 -0.96878 D131 1.16054 0.00009 -0.00326 0.00539 0.00214 1.16268 D132 -3.08640 -0.00035 -0.00332 0.00536 0.00205 -3.08435 D133 3.09991 -0.00050 -0.00536 0.00701 0.00164 3.10154 D134 -1.05198 0.00010 -0.00472 0.00653 0.00180 -1.05018 D135 0.98426 -0.00034 -0.00478 0.00650 0.00171 0.98597 D136 1.01891 -0.00003 -0.00450 0.00669 0.00220 1.02110 D137 -3.13298 0.00057 -0.00385 0.00621 0.00236 -3.13062 D138 -1.09674 0.00012 -0.00392 0.00618 0.00227 -1.09447 D139 -0.86066 0.00067 -0.00069 -0.00198 -0.00268 -0.86334 D140 -3.01000 0.00058 0.00004 -0.00360 -0.00356 -3.01356 D141 1.22185 0.00037 -0.00039 -0.00315 -0.00354 1.21831 D142 -2.99373 -0.00026 -0.00239 0.00256 0.00017 -2.99356 D143 1.14012 -0.00035 -0.00166 0.00094 -0.00071 1.13940 D144 -0.91121 -0.00056 -0.00209 0.00139 -0.00070 -0.91191 D145 1.19752 -0.00005 -0.00176 0.00019 -0.00158 1.19593 D146 -0.95182 -0.00014 -0.00103 -0.00143 -0.00246 -0.95428 D147 -3.00315 -0.00035 -0.00147 -0.00098 -0.00245 -3.00560 D148 2.91303 -0.00051 -0.00013 0.00781 0.00768 2.92071 D149 -1.34042 -0.00048 -0.00096 0.00806 0.00710 -1.33332 D150 -1.22923 0.00034 0.00187 0.00179 0.00366 -1.22558 D151 0.80050 0.00036 0.00104 0.00205 0.00308 0.80358 D152 0.87015 0.00006 0.00063 0.00489 0.00551 0.87566 D153 2.89988 0.00008 -0.00020 0.00514 0.00494 2.90482 D154 1.10491 0.00179 0.00096 -0.00014 0.00083 1.10573 D155 -3.03075 0.00707 -0.00124 0.00095 -0.00029 -3.03103 D156 -0.98262 0.00240 0.00029 -0.00133 -0.00104 -0.98366 D157 -0.97014 0.00089 -0.00270 0.00139 -0.00131 -0.97145 D158 -3.10031 0.00013 -0.00298 0.00277 -0.00022 -3.10053 D159 1.10020 0.00044 -0.00308 0.00514 0.00204 1.10225 D160 -3.11973 0.00067 -0.00217 -0.00429 -0.00644 -3.12617 D161 1.03328 -0.00009 -0.00245 -0.00291 -0.00535 1.02793 D162 -1.04939 0.00022 -0.00255 -0.00054 -0.00309 -1.05247 D163 1.03664 0.00036 -0.00320 -0.00271 -0.00591 1.03073 D164 -1.09354 -0.00041 -0.00348 -0.00133 -0.00482 -1.09835 D165 3.10698 -0.00009 -0.00358 0.00103 -0.00255 3.10443 D166 -2.69707 -0.00077 -0.00506 -0.04913 -0.05419 -2.75126 D167 -0.57552 -0.00063 -0.00598 -0.04294 -0.04891 -0.62444 D168 1.53785 -0.00065 -0.00584 -0.04569 -0.05153 1.48632 D169 1.11518 0.00007 -0.00078 -0.00191 -0.00270 1.11248 D170 -3.06113 -0.00019 -0.00211 0.00063 -0.00148 -3.06260 D171 -1.02623 0.00008 -0.00107 -0.00082 -0.00189 -1.02812 D172 2.86553 0.00062 -0.00135 -0.00380 -0.00515 2.86038 D173 0.74633 -0.00006 -0.00244 -0.00370 -0.00613 0.74020 D174 -1.33928 0.00010 -0.00284 -0.00258 -0.00542 -1.34470 D175 -0.95748 -0.00297 -0.00312 0.00412 0.00100 -0.95648 D176 -3.03277 -0.00177 -0.00304 0.00191 -0.00112 -3.03389 D177 1.11177 -0.00179 -0.00317 0.00320 0.00003 1.11180 D178 -3.01049 -0.00150 -0.00074 0.00338 0.00264 -3.00785 D179 1.19741 -0.00029 -0.00065 0.00116 0.00051 1.19793 D180 -0.94123 -0.00032 -0.00078 0.00245 0.00167 -0.93957 D181 1.13011 -0.00123 -0.00213 0.00504 0.00290 1.13302 D182 -0.94517 -0.00003 -0.00205 0.00282 0.00078 -0.94439 D183 -3.08382 -0.00006 -0.00218 0.00411 0.00193 -3.08188 D184 1.14334 0.00144 0.00136 -0.02854 -0.02717 1.11617 D185 -3.00191 -0.00194 -0.00242 -0.03867 -0.04107 -3.04298 D186 -0.95476 -0.00169 -0.00344 -0.03671 -0.04014 -0.99490 D187 -3.06459 0.00284 -0.00005 -0.02550 -0.02555 -3.09014 D188 -0.92666 -0.00054 -0.00383 -0.03562 -0.03946 -0.96611 D189 1.12050 -0.00029 -0.00485 -0.03366 -0.03853 1.08197 D190 -0.91435 0.00299 0.00052 -0.02663 -0.02611 -0.94046 D191 1.22358 -0.00039 -0.00326 -0.03676 -0.04001 1.18357 D192 -3.01245 -0.00014 -0.00428 -0.03480 -0.03908 -3.05153 D193 0.94601 -0.00004 0.00318 -0.00613 -0.00294 0.94307 D194 3.08790 -0.00064 0.00213 -0.00630 -0.00416 3.08374 D195 -1.13414 -0.00051 0.00242 -0.00455 -0.00212 -1.13626 D196 3.04280 0.00104 0.00426 -0.01104 -0.00677 3.03602 D197 -1.09850 0.00043 0.00321 -0.01121 -0.00800 -1.10650 D198 0.96265 0.00057 0.00350 -0.00946 -0.00595 0.95669 D199 -1.11561 0.00011 0.00476 -0.00987 -0.00512 -1.12073 D200 1.02628 -0.00050 0.00371 -0.01005 -0.00634 1.01994 D201 3.08742 -0.00036 0.00400 -0.00829 -0.00429 3.08313 D202 2.89315 0.00211 -0.00486 0.00183 -0.00302 2.89013 D203 0.76847 0.00117 -0.00416 0.00320 -0.00096 0.76751 D204 -1.33729 0.00212 -0.00526 0.00068 -0.00458 -1.34187 D205 -1.68875 -0.00021 -0.00722 -0.00678 -0.01399 -1.70274 D206 2.48228 0.00180 -0.00622 -0.00707 -0.01330 2.46898 D207 0.44213 0.00031 -0.00644 -0.00879 -0.01524 0.42689 D208 -1.84984 0.00226 0.02836 0.14526 0.17359 -1.67625 D209 2.42377 -0.00093 0.02250 0.15805 0.18062 2.60439 D210 2.32124 0.00372 0.03075 0.15243 0.18313 2.50437 D211 0.31167 0.00053 0.02489 0.16522 0.19016 0.50182 D212 0.24142 0.00146 0.03003 0.14985 0.17982 0.42123 D213 -1.76816 -0.00173 0.02417 0.16264 0.18684 -1.58132 Item Value Threshold Converged? Maximum Force 0.015518 0.002500 NO RMS Force 0.001923 0.001667 NO Maximum Displacement 0.513818 0.010000 NO RMS Displacement 0.066255 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900770 1.358917 -0.120094 2 6 0 -0.448581 0.646817 -0.004999 3 8 0 1.846762 0.465741 -0.738542 4 6 0 0.827567 2.605978 -1.005784 5 6 0 -1.588188 1.582056 0.427898 6 8 0 -0.311671 -0.396222 0.945953 7 6 0 2.691920 -0.212904 0.116315 8 6 0 -0.238578 3.547681 -0.440317 9 7 0 2.114520 3.289196 -1.174732 10 8 0 -2.853003 0.897623 0.427412 11 6 0 -1.644385 2.912852 -0.345445 12 8 0 3.716861 0.727801 0.491970 13 6 0 3.345674 -1.422097 -0.627511 14 6 0 -3.388034 0.377704 -0.755647 15 7 0 -2.658515 3.785587 0.256338 16 6 0 4.859655 0.187719 1.136078 17 6 0 4.772802 -1.057355 -1.057456 18 8 0 2.585076 -1.836066 -1.734299 19 8 0 -2.909811 -0.936486 -1.014659 20 6 0 -4.925510 0.301159 -0.638338 21 6 0 5.617318 -0.796649 0.192483 22 6 0 4.552273 -0.433456 2.499923 23 7 0 5.268965 -2.114647 -1.947267 24 6 0 -3.116466 -1.864887 0.062121 25 6 0 -5.274986 -0.656107 0.499114 26 8 0 -5.488917 1.582505 -0.459274 27 8 0 6.876870 -0.296491 -0.251231 28 8 0 3.916480 0.549127 3.295004 29 6 0 -4.624929 -2.026439 0.273796 30 6 0 -2.397919 -3.145018 -0.353245 31 8 0 -6.690606 -0.759932 0.560578 32 8 0 -4.942580 -2.830076 1.426494 33 7 0 -0.948977 -2.912707 -0.465030 34 1 0 1.258377 1.640940 0.878985 35 1 0 -0.677328 0.255808 -1.008919 36 1 0 0.513252 2.274868 -2.006189 37 1 0 -1.434124 1.794867 1.492646 38 1 0 -0.441822 -1.255012 0.478190 39 1 0 2.150924 -0.531043 1.015557 40 1 0 0.068390 3.874126 0.568175 41 1 0 -0.287304 4.453247 -1.056997 42 1 0 2.811660 2.573920 -1.388372 43 1 0 2.404175 3.672251 -0.272591 44 1 0 -1.990356 2.700067 -1.365622 45 1 0 3.423867 -2.254634 0.104137 46 1 0 -3.103085 0.966532 -1.634389 47 1 0 -2.778175 4.613583 -0.325842 48 1 0 -2.321835 4.124461 1.159225 49 1 0 5.497623 1.061241 1.314389 50 1 0 4.739207 -0.131835 -1.641885 51 1 0 3.250634 -2.222874 -2.340222 52 1 0 -5.282824 -0.138383 -1.585633 53 1 0 5.768646 -1.764904 0.708053 54 1 0 3.919431 -1.327630 2.381300 55 1 0 5.503777 -0.772180 2.950239 56 1 0 6.120366 -1.801888 -2.410280 57 1 0 5.530535 -2.936828 -1.399223 58 1 0 -2.653918 -1.478448 0.977648 59 1 0 -4.880597 -0.226973 1.433287 60 1 0 -6.355370 1.443410 -0.045765 61 1 0 7.452340 -0.192803 0.521725 62 1 0 3.494837 0.107919 4.046016 63 1 0 -5.069846 -2.471607 -0.627817 64 1 0 -2.610328 -3.925018 0.392464 65 1 0 -2.802128 -3.479457 -1.320554 66 1 0 -6.854251 -1.537749 1.122892 67 1 0 -5.120191 -3.732594 1.128227 68 1 0 -0.727085 -2.720637 -1.439748 69 1 0 -0.435540 -3.762761 -0.236875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2194556 0.0659231 0.0577913 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4059.3721669275 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.91410290 A.U. after 11 cycles Convg = 0.4426D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016658618 RMS 0.001926394 Step number 51 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00011 0.00125 0.00282 0.00340 0.00409 Eigenvalues --- 0.00474 0.00499 0.00519 0.00654 0.00675 Eigenvalues --- 0.00730 0.00766 0.00778 0.00903 0.00993 Eigenvalues --- 0.01123 0.01190 0.01299 0.01310 0.01365 Eigenvalues --- 0.01441 0.01563 0.01845 0.01919 0.02086 Eigenvalues --- 0.02566 0.02894 0.03018 0.03197 0.03281 Eigenvalues --- 0.03655 0.03770 0.03989 0.04074 0.04211 Eigenvalues --- 0.04250 0.04317 0.04365 0.04452 0.04500 Eigenvalues --- 0.04539 0.04603 0.04663 0.04706 0.04778 Eigenvalues --- 0.04859 0.04871 0.04929 0.04972 0.05056 Eigenvalues --- 0.05201 0.05210 0.05236 0.05297 0.05325 Eigenvalues --- 0.05435 0.05522 0.05633 0.05667 0.05736 Eigenvalues --- 0.05877 0.05909 0.05980 0.06168 0.06356 Eigenvalues --- 0.06541 0.06653 0.06712 0.06812 0.06945 Eigenvalues --- 0.07051 0.07235 0.07339 0.07525 0.07779 Eigenvalues --- 0.08409 0.08534 0.08749 0.08876 0.09177 Eigenvalues --- 0.09407 0.09937 0.10202 0.10430 0.10843 Eigenvalues --- 0.11106 0.11674 0.12188 0.12388 0.12730 Eigenvalues --- 0.13166 0.13734 0.14876 0.15374 0.15697 Eigenvalues --- 0.15739 0.15902 0.15965 0.15984 0.16006 Eigenvalues --- 0.16028 0.16033 0.16039 0.16083 0.16148 Eigenvalues --- 0.16215 0.16235 0.16347 0.16388 0.16652 Eigenvalues --- 0.16975 0.17585 0.17780 0.18060 0.18750 Eigenvalues --- 0.19153 0.19279 0.19607 0.20142 0.20203 Eigenvalues --- 0.20570 0.21059 0.21547 0.22204 0.22898 Eigenvalues --- 0.24670 0.25208 0.25846 0.25982 0.26613 Eigenvalues --- 0.26859 0.26990 0.27186 0.27259 0.27346 Eigenvalues --- 0.27389 0.27734 0.28224 0.28339 0.28983 Eigenvalues --- 0.29876 0.31888 0.32743 0.33540 0.33982 Eigenvalues --- 0.34157 0.34205 0.34223 0.34291 0.34315 Eigenvalues --- 0.34357 0.34368 0.34396 0.34416 0.34444 Eigenvalues --- 0.34458 0.34500 0.34576 0.34603 0.34648 Eigenvalues --- 0.34730 0.34888 0.35184 0.35290 0.35568 Eigenvalues --- 0.35631 0.35952 0.36546 0.36863 0.37123 Eigenvalues --- 0.37893 0.38709 0.38849 0.39850 0.40731 Eigenvalues --- 0.41168 0.41277 0.41762 0.41983 0.42636 Eigenvalues --- 0.43562 0.43823 0.43943 0.43981 0.44023 Eigenvalues --- 0.44066 0.44107 0.44180 0.44201 0.47839 Eigenvalues --- 0.49333 0.50977 0.51402 0.51475 0.51483 Eigenvalues --- 0.51641 0.51953 0.55494 0.59793 0.94022 Eigenvalues --- 5.123211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.743 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.94044 -1.94044 Cosine: 0.994 > 0.970 Length: 1.168 GDIIS step was calculated using 2 of the last 51 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.162 Iteration 1 RMS(Cart)= 0.11241870 RMS(Int)= 0.00794218 Iteration 2 RMS(Cart)= 0.00847560 RMS(Int)= 0.00022876 Iteration 3 RMS(Cart)= 0.00023512 RMS(Int)= 0.00003044 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00003044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89139 0.00189 0.00031 0.00031 0.00063 2.89202 R2 2.72222 -0.00084 -0.00003 0.00126 0.00123 2.72345 R3 2.89379 0.00256 -0.00062 -0.00016 -0.00081 2.89299 R4 2.07490 0.00039 -0.00004 -0.00008 -0.00012 2.07478 R5 2.90353 0.00514 -0.00068 0.00076 0.00007 2.90360 R6 2.67980 0.00482 0.00029 0.00039 0.00067 2.68048 R7 2.08133 -0.00249 -0.00028 -0.00124 -0.00152 2.07981 R8 2.60867 0.00191 -0.00009 0.00060 0.00051 2.60918 R9 2.89271 -0.00010 0.00005 -0.00055 -0.00049 2.89223 R10 2.77190 -0.00081 0.00008 -0.00028 -0.00020 2.77169 R11 2.07804 0.00041 0.00002 0.00011 0.00013 2.07817 R12 2.71766 -0.00187 -0.00018 0.00228 0.00210 2.71976 R13 2.91057 0.00266 0.00001 0.00135 0.00137 2.91194 R14 2.07243 0.00064 0.00011 -0.00004 0.00007 2.07250 R15 1.86429 0.00078 -0.00021 0.00201 0.00180 1.86609 R16 2.72314 0.00088 -0.00019 0.00146 0.00125 2.72439 R17 2.95355 -0.00158 0.00027 -0.00123 -0.00098 2.95257 R18 2.07227 -0.00103 0.00001 0.00014 0.00015 2.07242 R19 2.92041 -0.00048 0.00015 0.00026 0.00040 2.92081 R20 2.08543 -0.00034 0.00002 -0.00016 -0.00015 2.08529 R21 2.07244 0.00001 0.00006 0.00025 0.00031 2.07274 R22 1.93017 -0.00093 0.00006 -0.00022 -0.00016 1.93001 R23 1.93130 -0.00023 0.00001 -0.00009 -0.00008 1.93122 R24 2.64305 -0.00587 -0.00035 -0.00298 -0.00333 2.63972 R25 2.77234 -0.00098 -0.00049 -0.00219 -0.00267 2.76967 R26 2.07503 0.00005 0.00005 -0.00000 0.00005 2.07508 R27 2.68084 0.00121 -0.00017 0.00085 0.00069 2.68153 R28 2.89972 0.00265 -0.00004 -0.00036 -0.00039 2.89933 R29 2.65563 0.00177 -0.00008 0.00159 0.00151 2.65714 R30 2.09967 -0.00082 0.00016 -0.00065 -0.00049 2.09918 R31 2.68772 0.00080 0.00062 0.00247 0.00310 2.69082 R32 2.91744 -0.00318 -0.00016 -0.00166 -0.00181 2.91564 R33 2.07018 -0.00053 0.00028 -0.00005 0.00024 2.07042 R34 1.92607 -0.00008 0.00009 0.00036 0.00045 1.92652 R35 1.93029 -0.00056 0.00001 -0.00020 -0.00019 1.93010 R36 2.94785 -0.00009 0.00015 0.00003 0.00020 2.94806 R37 2.89098 0.00156 -0.00009 0.00056 0.00047 2.89145 R38 2.07168 -0.00028 0.00001 -0.00020 -0.00019 2.07149 R39 2.89290 0.00044 -0.00008 -0.00048 -0.00056 2.89234 R40 2.77462 -0.00027 -0.00017 -0.00005 -0.00021 2.77441 R41 2.06946 -0.00054 0.00004 -0.00026 -0.00022 2.06925 R42 1.85129 0.00018 0.00010 0.00032 0.00042 1.85170 R43 2.71496 -0.00145 0.00088 0.00256 0.00344 2.71840 R44 2.88596 0.00024 0.00028 0.00084 0.00113 2.88709 R45 2.66668 -0.00123 -0.00057 -0.00147 -0.00203 2.66465 R46 2.08576 -0.00034 0.00029 0.00035 0.00064 2.08640 R47 2.69477 0.00023 -0.00013 0.00006 -0.00007 2.69470 R48 2.09259 -0.00046 0.00001 -0.00038 -0.00038 2.09222 R49 2.67372 0.00078 -0.00011 0.00016 0.00005 2.67376 R50 2.08222 -0.00021 0.00008 0.00015 0.00023 2.08245 R51 2.08973 -0.00051 0.00006 -0.00014 -0.00008 2.08965 R52 1.92445 -0.00047 0.00005 -0.00002 0.00003 1.92448 R53 1.93155 -0.00067 0.00008 -0.00002 0.00005 1.93160 R54 2.89465 0.00172 -0.00047 -0.00190 -0.00238 2.89227 R55 2.88304 -0.00347 0.00011 -0.00050 -0.00039 2.88266 R56 2.07136 -0.00067 -0.00018 -0.00115 -0.00133 2.07003 R57 2.89760 -0.00133 -0.00042 -0.00350 -0.00393 2.89368 R58 2.68483 0.00323 0.00031 0.00180 0.00211 2.68694 R59 2.08074 -0.00077 -0.00000 -0.00044 -0.00044 2.08030 R60 1.83321 0.00116 0.00027 0.00105 0.00132 1.83453 R61 1.83155 0.00041 -0.00001 0.00018 0.00017 1.83172 R62 1.82871 0.00073 -0.00003 0.00022 0.00018 1.82890 R63 2.72242 -0.00157 -0.00016 -0.00035 -0.00051 2.72190 R64 2.07787 0.00062 -0.00000 0.00032 0.00032 2.07819 R65 2.78111 0.00674 -0.00122 0.00182 0.00060 2.78171 R66 2.07836 -0.00293 -0.00024 -0.00349 -0.00373 2.07463 R67 2.07949 0.00044 0.00078 0.00306 0.00385 2.08334 R68 1.83991 -0.00092 -0.00015 -0.00019 -0.00035 1.83957 R69 1.82732 0.00080 -0.00003 0.00005 0.00002 1.82734 R70 1.92363 -0.00031 0.00017 0.00080 0.00097 1.92460 R71 1.92554 -0.00093 0.00009 -0.00007 0.00002 1.92556 A1 1.89955 -0.00357 -0.00144 -0.00914 -0.01057 1.88898 A2 1.96098 0.00154 0.00081 0.00550 0.00619 1.96717 A3 1.91593 0.00036 -0.00010 -0.00183 -0.00190 1.91403 A4 1.86295 0.00294 -0.00008 0.00360 0.00361 1.86656 A5 1.91349 0.00023 0.00055 0.00132 0.00182 1.91530 A6 1.90993 -0.00147 0.00026 0.00058 0.00086 1.91079 A7 1.97361 -0.00248 0.00124 0.00944 0.01059 1.98419 A8 1.88349 0.00404 0.00003 -0.00076 -0.00071 1.88278 A9 1.85440 0.00099 -0.00023 -0.00367 -0.00387 1.85053 A10 1.90750 0.00021 -0.00005 -0.00231 -0.00232 1.90517 A11 1.89532 0.00066 -0.00093 -0.00204 -0.00297 1.89236 A12 1.94999 -0.00357 -0.00004 -0.00055 -0.00062 1.94937 A13 2.02752 -0.00196 0.00119 0.00152 0.00272 2.03023 A14 1.89719 0.00086 -0.00010 0.00009 -0.00011 1.89707 A15 1.98667 0.00143 -0.00007 0.00134 0.00134 1.98801 A16 1.86987 -0.00050 -0.00006 -0.00069 -0.00076 1.86911 A17 1.94666 -0.00206 0.00063 0.00005 0.00070 1.94737 A18 1.89887 -0.00008 -0.00041 -0.00142 -0.00180 1.89707 A19 1.86110 0.00034 -0.00004 0.00046 0.00041 1.86151 A20 1.94178 -0.00639 0.00016 -0.00256 -0.00233 1.93945 A21 1.99492 -0.00016 -0.00191 -0.00549 -0.00750 1.98743 A22 1.86237 0.00280 0.00050 0.00163 0.00211 1.86449 A23 1.95946 0.00594 0.00250 0.01151 0.01405 1.97351 A24 1.78875 -0.00009 -0.00076 -0.00375 -0.00452 1.78423 A25 1.90175 -0.00215 -0.00049 -0.00166 -0.00212 1.89962 A26 1.88555 0.00233 -0.00205 0.00011 -0.00194 1.88361 A27 1.85039 0.00017 -0.00049 0.00191 0.00146 1.85185 A28 1.91954 0.00042 0.00012 0.00068 0.00082 1.92036 A29 1.92666 0.00034 0.00032 -0.00044 -0.00014 1.92652 A30 1.90880 0.00098 -0.00040 0.00217 0.00165 1.91045 A31 1.90341 0.00033 0.00064 0.00046 0.00114 1.90455 A32 1.95214 -0.00210 -0.00021 -0.00440 -0.00458 1.94756 A33 1.98617 -0.00129 -0.00066 -0.00263 -0.00338 1.98279 A34 1.90268 0.00087 0.00071 0.00361 0.00437 1.90704 A35 1.90837 -0.00016 -0.00015 -0.00163 -0.00177 1.90661 A36 1.89489 0.00041 0.00038 0.00131 0.00168 1.89657 A37 1.91060 0.00044 -0.00026 -0.00019 -0.00039 1.91020 A38 1.85664 -0.00019 0.00002 -0.00028 -0.00027 1.85637 A39 1.87208 0.00006 0.00022 -0.00025 -0.00004 1.87204 A40 1.89818 -0.00076 0.00026 -0.00103 -0.00077 1.89742 A41 1.82726 0.00012 0.00025 -0.00032 -0.00008 1.82718 A42 2.11021 -0.01666 0.00134 0.00439 0.00573 2.11594 A43 1.93111 0.00136 -0.00064 -0.00140 -0.00214 1.92897 A44 1.91056 -0.00075 0.00026 0.00151 0.00180 1.91236 A45 1.88657 0.00044 0.00047 0.00381 0.00431 1.89087 A46 1.99285 -0.00038 0.00047 0.00065 0.00117 1.99402 A47 1.88513 -0.00121 -0.00048 -0.00331 -0.00378 1.88134 A48 1.85311 0.00055 -0.00005 -0.00108 -0.00116 1.85195 A49 2.02951 0.00025 -0.00012 0.00466 0.00443 2.03394 A50 1.91609 -0.00040 0.00027 -0.00206 -0.00190 1.91419 A51 1.95663 -0.00046 -0.00014 0.00139 0.00129 1.95793 A52 1.87104 -0.00027 -0.00037 -0.00338 -0.00374 1.86730 A53 1.93128 0.00126 0.00021 0.00388 0.00413 1.93540 A54 1.87251 0.00014 -0.00033 0.00114 0.00083 1.87334 A55 1.91344 -0.00029 0.00033 -0.00121 -0.00090 1.91254 A56 1.94862 -0.00639 0.00086 0.00277 0.00365 1.95227 A57 1.91252 0.00508 0.00179 0.00266 0.00444 1.91697 A58 1.95972 -0.00030 -0.00018 0.00208 0.00191 1.96163 A59 1.87850 0.00179 -0.00133 -0.00342 -0.00476 1.87375 A60 1.83705 -0.00085 -0.00065 -0.00195 -0.00263 1.83442 A61 1.92478 0.00048 -0.00066 -0.00261 -0.00329 1.92149 A62 1.90723 0.00031 -0.00034 -0.00105 -0.00139 1.90584 A63 1.90931 -0.00010 0.00025 0.00114 0.00139 1.91070 A64 1.84843 0.00017 -0.00002 -0.00017 -0.00019 1.84824 A65 1.93569 0.00069 -0.00008 0.00218 0.00208 1.93777 A66 1.97958 0.00004 0.00010 -0.00123 -0.00111 1.97847 A67 1.81243 -0.00011 -0.00001 0.00116 0.00116 1.81358 A68 1.96127 -0.00125 0.00016 0.00062 0.00077 1.96204 A69 1.89499 -0.00026 -0.00024 -0.00327 -0.00349 1.89151 A70 1.87073 0.00100 0.00004 0.00032 0.00035 1.87108 A71 1.90157 0.00078 -0.00088 -0.00181 -0.00273 1.89885 A72 1.88907 0.00082 -0.00017 0.00212 0.00197 1.89103 A73 1.89852 -0.00102 0.00055 0.00002 0.00056 1.89908 A74 2.01643 -0.00102 0.00003 0.00021 0.00025 2.01669 A75 1.88466 0.00011 0.00031 -0.00035 -0.00004 1.88462 A76 1.87080 0.00028 0.00024 -0.00017 0.00006 1.87086 A77 1.80877 -0.00067 0.00026 0.00079 0.00105 1.80982 A78 1.99571 -0.00251 0.00001 -0.00123 -0.00121 1.99450 A79 1.89185 0.00020 0.00139 0.00245 0.00385 1.89570 A80 1.94145 0.00025 0.00128 0.00199 0.00328 1.94474 A81 1.85139 -0.00052 -0.00172 -0.00248 -0.00420 1.84718 A82 1.96415 -0.00066 -0.00152 -0.00727 -0.00880 1.95535 A83 1.89182 0.00002 -0.00029 -0.00143 -0.00170 1.89011 A84 1.91905 0.00070 0.00081 0.00689 0.00769 1.92674 A85 1.91072 -0.00034 0.00010 0.00076 0.00082 1.91154 A86 1.97784 0.00026 -0.00003 -0.00041 -0.00042 1.97741 A87 1.91400 -0.00016 -0.00014 -0.00091 -0.00105 1.91295 A88 1.86809 -0.00004 0.00041 -0.00032 0.00011 1.86820 A89 1.88245 0.00017 -0.00027 0.00017 -0.00010 1.88235 A90 1.90800 0.00011 -0.00007 0.00076 0.00069 1.90868 A91 1.88523 0.00154 -0.00004 0.00062 0.00057 1.88581 A92 1.92722 -0.00025 0.00032 0.00155 0.00187 1.92910 A93 1.89075 -0.00101 -0.00006 -0.00205 -0.00211 1.88864 A94 1.94548 -0.00018 -0.00010 -0.00001 -0.00011 1.94537 A95 1.95038 -0.00038 0.00003 -0.00077 -0.00074 1.94965 A96 1.86445 0.00022 -0.00014 0.00061 0.00047 1.86492 A97 1.91442 -0.00063 0.00011 -0.00189 -0.00178 1.91264 A98 1.91853 0.00012 -0.00034 0.00008 -0.00026 1.91827 A99 1.85133 0.00025 -0.00004 -0.00065 -0.00070 1.85063 A100 1.88954 0.00059 0.00101 -0.00036 0.00064 1.89018 A101 1.84462 -0.00450 -0.00077 -0.00433 -0.00509 1.83953 A102 1.91504 0.00185 0.00000 -0.00034 -0.00034 1.91470 A103 1.99647 0.00665 -0.00039 0.00275 0.00237 1.99884 A104 1.91487 -0.00182 -0.00002 0.00217 0.00215 1.91702 A105 1.90125 -0.00283 0.00016 -0.00021 -0.00007 1.90118 A106 1.93234 0.00055 -0.00013 0.00075 0.00062 1.93296 A107 1.88182 0.00054 -0.00107 0.00050 -0.00057 1.88125 A108 1.88141 -0.00000 0.00021 -0.00234 -0.00214 1.87927 A109 1.94278 0.00011 0.00035 0.00133 0.00168 1.94446 A110 1.89771 -0.00076 0.00082 0.00143 0.00225 1.89996 A111 1.92694 -0.00044 -0.00020 -0.00182 -0.00203 1.92492 A112 1.85511 -0.00047 -0.00151 -0.00434 -0.00586 1.84925 A113 1.89000 0.00021 0.00001 0.00081 0.00082 1.89082 A114 1.89154 0.00004 0.00009 0.00096 0.00105 1.89259 A115 1.92148 -0.00178 -0.00046 -0.00507 -0.00555 1.91594 A116 1.96767 0.00050 -0.00067 -0.00069 -0.00135 1.96632 A117 1.90483 0.00052 0.00002 0.00202 0.00205 1.90688 A118 1.86239 -0.00041 0.00112 0.00169 0.00280 1.86519 A119 1.88680 0.00170 -0.00004 0.00202 0.00199 1.88878 A120 1.91880 -0.00049 0.00006 0.00009 0.00014 1.91895 A121 1.93043 -0.00867 -0.00067 -0.00307 -0.00389 1.92654 A122 1.89602 0.00345 -0.00048 -0.00287 -0.00354 1.89248 A123 1.89794 0.00061 0.00004 0.00035 0.00029 1.89823 A124 1.93221 -0.00030 -0.00292 -0.01826 -0.02123 1.91098 A125 1.92074 0.00654 0.00361 0.02360 0.02724 1.94799 A126 1.88549 -0.00148 0.00045 0.00029 0.00087 1.88637 A127 1.82434 0.00337 0.00043 0.00310 0.00353 1.82787 A128 1.89056 -0.00040 -0.00021 -0.00014 -0.00035 1.89021 A129 1.89349 0.00625 -0.00169 0.00843 0.00672 1.90021 A130 1.92559 0.00055 0.00020 0.00390 0.00408 1.92968 A131 1.83587 -0.00044 -0.00113 0.00202 0.00085 1.83672 D1 -2.97660 -0.00085 0.00268 0.01978 0.02251 -2.95408 D2 1.19457 -0.00235 0.00193 0.01723 0.01919 1.21377 D3 -0.89919 -0.00081 0.00209 0.02027 0.02237 -0.87681 D4 -0.91725 0.00140 0.00214 0.02166 0.02386 -0.89340 D5 -3.02927 -0.00009 0.00139 0.01912 0.02053 -3.00874 D6 1.16016 0.00145 0.00155 0.02215 0.02371 1.18387 D7 1.21228 0.00083 0.00295 0.02486 0.02783 1.24011 D8 -0.89974 -0.00067 0.00221 0.02231 0.02451 -0.87523 D9 -2.99350 0.00087 0.00237 0.02535 0.02769 -2.96581 D10 -1.71511 0.00002 0.00034 0.00146 0.00174 -1.71337 D11 2.44777 -0.00153 0.00022 -0.00210 -0.00182 2.44596 D12 0.38072 -0.00157 -0.00034 -0.00555 -0.00589 0.37483 D13 0.99410 0.00063 -0.00305 -0.01641 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0.08792 -1.92925 D32 2.11327 -0.00064 0.01608 0.06070 0.07682 2.19009 D33 0.01524 0.00066 0.01731 0.06515 0.08246 0.09770 D34 -1.37090 -0.00187 -0.00613 -0.02049 -0.02667 -1.39757 D35 2.85051 -0.00335 -0.00544 -0.02450 -0.02989 2.82062 D36 0.68820 -0.00120 -0.00548 -0.01908 -0.02455 0.66365 D37 -1.01681 0.00010 -0.00064 -0.00556 -0.00611 -1.02292 D38 1.10098 0.00038 -0.00007 -0.00302 -0.00306 1.09792 D39 3.12410 0.00055 0.00027 -0.00225 -0.00193 3.12217 D40 3.06192 -0.00092 -0.00091 -0.00739 -0.00826 3.05366 D41 -1.10347 -0.00064 -0.00035 -0.00485 -0.00521 -1.10868 D42 0.91964 -0.00047 -0.00001 -0.00408 -0.00408 0.91557 D43 1.01381 -0.00007 -0.00099 -0.00710 -0.00805 1.00576 D44 3.13161 0.00021 -0.00042 -0.00457 -0.00500 3.12661 D45 -1.12846 0.00038 -0.00008 -0.00380 -0.00387 -1.13233 D46 0.81078 0.00005 -0.00099 -0.00626 -0.00722 0.80356 D47 -1.15637 0.00023 -0.00150 -0.00526 -0.00675 -1.16312 D48 2.96524 0.00066 -0.00068 -0.00508 -0.00579 2.95946 D49 0.99809 0.00085 -0.00120 -0.00408 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-0.04751 -0.05799 1.45587 D86 -2.68985 -0.00615 -0.01042 -0.04830 -0.05871 -2.74856 D87 -0.54461 -0.00209 -0.01011 -0.04830 -0.05840 -0.60301 D88 -3.01618 0.00019 -0.01165 -0.02912 -0.04080 -3.05699 D89 1.25066 -0.00013 -0.01159 -0.02895 -0.04058 1.21008 D90 1.09136 -0.00073 -0.01136 -0.02894 -0.04027 1.05110 D91 -0.92498 -0.00105 -0.01130 -0.02877 -0.04004 -0.96502 D92 -0.98367 0.00063 -0.01100 -0.02447 -0.03547 -1.01914 D93 -3.00001 0.00031 -0.01094 -0.02431 -0.03525 -3.03526 D94 1.09698 -0.00122 0.00008 -0.00761 -0.00758 1.08940 D95 -1.12927 -0.00012 -0.00015 -0.00929 -0.00947 -1.13873 D96 3.12933 -0.00126 -0.00024 -0.00977 -0.01004 3.11929 D97 1.10526 -0.00024 0.00060 0.01354 0.01410 1.11936 D98 -2.97239 -0.00046 -0.00007 0.01401 0.01393 -2.95846 D99 -0.94526 -0.00023 0.00041 0.01496 0.01537 -0.92989 D100 -3.00912 -0.00024 0.00076 0.01654 0.01728 -2.99185 D101 -0.80358 -0.00046 0.00009 0.01702 0.01710 -0.78648 D102 1.22355 -0.00023 0.00057 0.01797 0.01854 1.24209 D103 -0.92238 0.00022 0.00108 0.01799 0.01906 -0.90332 D104 1.28316 -0.00000 0.00041 0.01846 0.01888 1.30204 D105 -2.97290 0.00022 0.00089 0.01941 0.02032 -2.95257 D106 2.65361 0.00001 0.00028 -0.00659 -0.00634 2.64727 D107 0.50817 -0.00006 -0.00013 -0.00773 -0.00783 0.50034 D108 -1.55377 -0.00081 -0.00005 -0.01074 -0.01079 -1.56456 D109 0.95258 0.00355 0.00269 0.00392 0.00662 0.95920 D110 -1.14695 -0.00003 0.00083 0.00118 0.00203 -1.14492 D111 3.08329 -0.00100 0.00255 0.00679 0.00934 3.09263 D112 -1.08782 0.00270 -0.00128 -0.00618 -0.00746 -1.09528 D113 1.08050 0.00218 -0.00138 -0.01233 -0.01370 1.06679 D114 -3.11633 0.00284 -0.00074 -0.00444 -0.00518 -3.12152 D115 1.03437 -0.00097 0.00001 -0.00333 -0.00332 1.03105 D116 -3.08050 -0.00149 -0.00009 -0.00948 -0.00957 -3.09007 D117 -0.99415 -0.00083 0.00055 -0.00159 -0.00105 -0.99519 D118 3.02957 -0.00074 -0.00183 -0.00886 -0.01068 3.01888 D119 -1.08530 -0.00126 -0.00194 -0.01501 -0.01693 -1.10223 D120 1.00105 -0.00060 -0.00130 -0.00712 -0.00841 0.99264 D121 -0.16143 -0.00002 0.00079 -0.00803 -0.00724 -0.16868 D122 1.92240 -0.00013 0.00136 -0.00817 -0.00681 1.91559 D123 -2.22352 0.00007 0.00115 -0.00815 -0.00699 -2.23051 D124 2.07477 -0.00042 0.00099 -0.00739 -0.00641 2.06836 D125 -2.12458 -0.00053 0.00156 -0.00753 -0.00597 -2.13056 D126 0.01268 -0.00032 0.00135 -0.00750 -0.00616 0.00653 D127 -2.14222 -0.00011 0.00099 -0.00874 -0.00777 -2.14999 D128 -0.05838 -0.00022 0.00155 -0.00889 -0.00733 -0.06572 D129 2.07888 -0.00002 0.00134 -0.00886 -0.00752 2.07136 D130 -0.96878 -0.00056 0.00062 -0.01912 -0.01852 -0.98729 D131 1.16268 0.00005 0.00067 -0.01777 -0.01712 1.14557 D132 -3.08435 -0.00041 0.00064 -0.01737 -0.01674 -3.10109 D133 3.10154 -0.00047 0.00051 -0.02163 -0.02110 3.08045 D134 -1.05018 0.00014 0.00056 -0.02028 -0.01970 -1.06988 D135 0.98597 -0.00032 0.00054 -0.01987 -0.01932 0.96665 D136 1.02110 -0.00006 0.00069 -0.01818 -0.01749 1.00361 D137 -3.13062 0.00055 0.00074 -0.01683 -0.01609 3.13647 D138 -1.09447 0.00009 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0.73636 D174 -1.34470 0.00011 -0.00170 -0.00216 -0.00386 -1.34856 D175 -0.95648 -0.00297 0.00031 -0.00822 -0.00790 -0.96438 D176 -3.03389 -0.00156 -0.00035 -0.00644 -0.00680 -3.04069 D177 1.11180 -0.00164 0.00001 -0.00755 -0.00754 1.10426 D178 -3.00785 -0.00177 0.00083 -0.00421 -0.00338 -3.01123 D179 1.19793 -0.00036 0.00016 -0.00244 -0.00228 1.19565 D180 -0.93957 -0.00044 0.00052 -0.00354 -0.00302 -0.94258 D181 1.13302 -0.00143 0.00091 -0.00758 -0.00667 1.12635 D182 -0.94439 -0.00003 0.00024 -0.00581 -0.00557 -0.94996 D183 -3.08188 -0.00011 0.00061 -0.00691 -0.00631 -3.08819 D184 1.11617 0.00141 -0.00853 0.00499 -0.00354 1.11263 D185 -3.04298 -0.00217 -0.01289 -0.02144 -0.03431 -3.07729 D186 -0.99490 -0.00168 -0.01260 -0.02249 -0.03508 -1.02998 D187 -3.09014 0.00292 -0.00802 0.00321 -0.00483 -3.09497 D188 -0.96611 -0.00066 -0.01238 -0.02322 -0.03560 -1.00172 D189 1.08197 -0.00017 -0.01209 -0.02428 -0.03637 1.04560 D190 -0.94046 0.00308 -0.00819 0.00782 -0.00039 -0.94085 D191 1.18357 -0.00050 -0.01256 -0.01861 -0.03116 1.15241 D192 -3.05153 -0.00001 -0.01227 -0.01966 -0.03193 -3.08346 D193 0.94307 0.00013 -0.00092 0.00479 0.00386 0.94693 D194 3.08374 -0.00057 -0.00131 0.00201 0.00070 3.08443 D195 -1.13626 -0.00049 -0.00066 0.00406 0.00339 -1.13286 D196 3.03602 0.00125 -0.00213 0.00680 0.00467 3.04069 D197 -1.10650 0.00055 -0.00251 0.00402 0.00151 -1.10499 D198 0.95669 0.00064 -0.00187 0.00607 0.00421 0.96090 D199 -1.12073 0.00027 -0.00161 0.00633 0.00472 -1.11600 D200 1.01994 -0.00043 -0.00199 0.00355 0.00156 1.02150 D201 3.08313 -0.00034 -0.00135 0.00560 0.00426 3.08739 D202 2.89013 0.00218 -0.00095 -0.00757 -0.00852 2.88161 D203 0.76751 0.00107 -0.00030 -0.00965 -0.00995 0.75756 D204 -1.34187 0.00225 -0.00144 -0.01111 -0.01254 -1.35441 D205 -1.70274 -0.00025 -0.00439 -0.01438 -0.01878 -1.72152 D206 2.46898 0.00192 -0.00417 -0.00880 -0.01297 2.45602 D207 0.42689 0.00040 -0.00478 -0.01219 -0.01697 0.40992 D208 -1.67625 0.00217 0.05448 0.19320 0.24772 -1.42853 D209 2.60439 -0.00111 0.05669 0.18394 0.24065 2.84504 D210 2.50437 0.00376 0.05748 0.21085 0.26821 2.77258 D211 0.50182 0.00048 0.05968 0.20160 0.26114 0.76297 D212 0.42123 0.00162 0.05644 0.20694 0.26348 0.68471 D213 -1.58132 -0.00167 0.05864 0.19768 0.25641 -1.32490 Item Value Threshold Converged? Maximum Force 0.016659 0.002500 NO RMS Force 0.001926 0.001667 NO Maximum Displacement 0.708673 0.010000 NO RMS Displacement 0.115004 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874286 1.409910 -0.100245 2 6 0 -0.476056 0.701328 0.028552 3 8 0 1.807242 0.495209 -0.708465 4 6 0 0.809589 2.645997 -1.001113 5 6 0 -1.629844 1.637923 0.419001 6 8 0 -0.344423 -0.310825 1.013547 7 6 0 2.650359 -0.180912 0.150833 8 6 0 -0.270095 3.588472 -0.464029 9 7 0 2.095362 3.333609 -1.159977 10 8 0 -2.886639 0.936656 0.428319 11 6 0 -1.674032 2.945734 -0.394726 12 8 0 3.710110 0.740073 0.478207 13 6 0 3.251480 -1.433184 -0.564472 14 6 0 -3.421912 0.393809 -0.742182 15 7 0 -2.713037 3.826143 0.147000 16 6 0 4.864480 0.186583 1.090293 17 6 0 4.666062 -1.112874 -1.064776 18 8 0 2.437185 -1.884492 -1.618205 19 8 0 -2.874739 -0.888848 -1.030170 20 6 0 -4.947229 0.219640 -0.588626 21 6 0 5.565076 -0.835433 0.142461 22 6 0 4.594463 -0.395922 2.479163 23 7 0 5.104112 -2.205025 -1.942726 24 6 0 -3.002779 -1.840517 0.040931 25 6 0 -5.213355 -0.774333 0.540670 26 8 0 -5.587100 1.456382 -0.366512 27 8 0 6.813869 -0.369914 -0.364697 28 8 0 4.035994 0.626349 3.282282 29 6 0 -4.492461 -2.099535 0.278116 30 6 0 -2.210870 -3.064561 -0.408010 31 8 0 -6.620108 -0.958488 0.634716 32 8 0 -4.734246 -2.940644 1.422117 33 7 0 -0.784271 -2.729478 -0.547184 34 1 0 1.235387 1.700676 0.894993 35 1 0 -0.692695 0.277498 -0.963784 36 1 0 0.510665 2.301389 -2.001752 37 1 0 -1.493656 1.884690 1.478882 38 1 0 -0.389962 -1.185838 0.558114 39 1 0 2.118262 -0.457408 1.069048 40 1 0 0.013144 3.928066 0.546976 41 1 0 -0.310412 4.486998 -1.091804 42 1 0 2.800068 2.618754 -1.348300 43 1 0 2.366516 3.733991 -0.259661 44 1 0 -1.983533 2.704280 -1.420251 45 1 0 3.344476 -2.231504 0.202340 46 1 0 -3.199669 1.003723 -1.624786 47 1 0 -2.792577 4.653524 -0.443284 48 1 0 -2.426467 4.165236 1.066827 49 1 0 5.530405 1.047069 1.223444 50 1 0 4.627724 -0.203632 -1.673734 51 1 0 3.070203 -2.304700 -2.236975 52 1 0 -5.295972 -0.229491 -1.535012 53 1 0 5.719932 -1.792362 0.677340 54 1 0 3.922166 -1.266263 2.409171 55 1 0 5.552295 -0.763121 2.892090 56 1 0 5.946366 -1.924825 -2.441940 57 1 0 5.365743 -3.018677 -1.382075 58 1 0 -2.546304 -1.436070 0.950868 59 1 0 -4.822790 -0.335098 1.471473 60 1 0 -6.459612 1.243049 0.001794 61 1 0 7.421654 -0.253502 0.381358 62 1 0 3.630303 0.217389 4.059985 63 1 0 -4.929059 -2.555981 -0.622132 64 1 0 -2.330221 -3.851622 0.348003 65 1 0 -2.635669 -3.433539 -1.356065 66 1 0 -6.729227 -1.757339 1.180196 67 1 0 -4.877755 -3.844417 1.109607 68 1 0 -0.636832 -2.285641 -1.451906 69 1 0 -0.218183 -3.576443 -0.568990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2175926 0.0672050 0.0585303 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4072.1288578559 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.91684402 A.U. after 11 cycles Convg = 0.5702D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016303503 RMS 0.001601067 Step number 52 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.32D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00142 0.00281 0.00339 0.00430 Eigenvalues --- 0.00477 0.00501 0.00524 0.00648 0.00677 Eigenvalues --- 0.00730 0.00764 0.00776 0.00957 0.00991 Eigenvalues --- 0.01121 0.01209 0.01299 0.01307 0.01364 Eigenvalues --- 0.01442 0.01557 0.01847 0.01922 0.02093 Eigenvalues --- 0.02574 0.02948 0.03037 0.03145 0.03258 Eigenvalues --- 0.03645 0.03794 0.03923 0.04005 0.04175 Eigenvalues --- 0.04234 0.04289 0.04361 0.04439 0.04494 Eigenvalues --- 0.04541 0.04607 0.04677 0.04706 0.04777 Eigenvalues --- 0.04861 0.04867 0.04916 0.04958 0.05050 Eigenvalues --- 0.05181 0.05201 0.05236 0.05305 0.05323 Eigenvalues --- 0.05448 0.05520 0.05632 0.05677 0.05730 Eigenvalues --- 0.05874 0.05908 0.05976 0.06094 0.06357 Eigenvalues --- 0.06546 0.06647 0.06709 0.06815 0.06924 Eigenvalues --- 0.07048 0.07187 0.07338 0.07535 0.07794 Eigenvalues --- 0.08403 0.08517 0.08737 0.08930 0.09138 Eigenvalues --- 0.09440 0.09849 0.10240 0.10410 0.10813 Eigenvalues --- 0.11106 0.11676 0.12211 0.12357 0.12770 Eigenvalues --- 0.13141 0.13759 0.14889 0.15412 0.15564 Eigenvalues --- 0.15740 0.15909 0.15963 0.15990 0.16010 Eigenvalues --- 0.16029 0.16034 0.16055 0.16093 0.16188 Eigenvalues --- 0.16217 0.16310 0.16365 0.16429 0.16657 Eigenvalues --- 0.16972 0.17586 0.17784 0.18078 0.18757 Eigenvalues --- 0.19152 0.19293 0.19576 0.20136 0.20268 Eigenvalues --- 0.20528 0.21038 0.21561 0.22172 0.22876 Eigenvalues --- 0.24773 0.25222 0.25841 0.25993 0.26606 Eigenvalues --- 0.26857 0.27007 0.27158 0.27260 0.27307 Eigenvalues --- 0.27395 0.27728 0.28219 0.28329 0.28995 Eigenvalues --- 0.30022 0.31934 0.32420 0.33472 0.33863 Eigenvalues --- 0.34159 0.34204 0.34215 0.34289 0.34314 Eigenvalues --- 0.34359 0.34372 0.34401 0.34412 0.34431 Eigenvalues --- 0.34457 0.34498 0.34570 0.34604 0.34649 Eigenvalues --- 0.34700 0.34857 0.35172 0.35294 0.35553 Eigenvalues --- 0.35612 0.35951 0.36591 0.36820 0.37129 Eigenvalues --- 0.37921 0.38693 0.38875 0.39861 0.40731 Eigenvalues --- 0.41183 0.41272 0.41790 0.41975 0.42619 Eigenvalues --- 0.43550 0.43820 0.43947 0.43977 0.44023 Eigenvalues --- 0.44066 0.44107 0.44194 0.44200 0.47864 Eigenvalues --- 0.49733 0.51069 0.51414 0.51478 0.51483 Eigenvalues --- 0.51656 0.51964 0.55655 0.60487 0.89700 Eigenvalues --- 5.066191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.968 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.19888 -1.19888 Cosine: 0.968 > 0.500 Length: 1.029 GDIIS step was calculated using 2 of the last 52 vectors. Iteration 1 RMS(Cart)= 0.19687878 RMS(Int)= 0.00655345 Iteration 2 RMS(Cart)= 0.01519965 RMS(Int)= 0.00040896 Iteration 3 RMS(Cart)= 0.00008369 RMS(Int)= 0.00040346 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00040346 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89202 0.00173 0.00075 -0.00542 -0.00474 2.88728 R2 2.72345 -0.00089 0.00147 0.00226 0.00373 2.72718 R3 2.89299 0.00195 -0.00097 0.00480 0.00370 2.89669 R4 2.07478 0.00037 -0.00014 0.00085 0.00071 2.07549 R5 2.90360 0.00513 0.00008 0.00790 0.00793 2.91153 R6 2.68048 0.00409 0.00081 0.00280 0.00361 2.68409 R7 2.07981 -0.00241 -0.00182 -0.00199 -0.00382 2.07599 R8 2.60918 0.00149 0.00061 0.00411 0.00473 2.61390 R9 2.89223 -0.00026 -0.00058 -0.00011 -0.00062 2.89161 R10 2.77169 -0.00055 -0.00025 -0.00196 -0.00221 2.76948 R11 2.07817 0.00038 0.00016 0.00027 0.00043 2.07860 R12 2.71976 -0.00152 0.00251 0.00504 0.00755 2.72731 R13 2.91194 0.00190 0.00165 0.00229 0.00407 2.91601 R14 2.07250 0.00069 0.00008 -0.00105 -0.00097 2.07152 R15 1.86609 0.00086 0.00215 0.00367 0.00582 1.87191 R16 2.72439 0.00016 0.00150 0.00382 0.00483 2.72922 R17 2.95257 -0.00178 -0.00118 -0.00704 -0.00884 2.94373 R18 2.07242 -0.00107 0.00018 0.00028 0.00046 2.07288 R19 2.92081 -0.00037 0.00048 -0.00104 -0.00051 2.92030 R20 2.08529 -0.00032 -0.00018 -0.00062 -0.00079 2.08449 R21 2.07274 -0.00007 0.00037 0.00002 0.00039 2.07313 R22 1.93001 -0.00065 -0.00019 -0.00096 -0.00115 1.92887 R23 1.93122 -0.00016 -0.00010 -0.00008 -0.00018 1.93104 R24 2.63972 -0.00457 -0.00400 -0.00190 -0.00589 2.63383 R25 2.76967 -0.00030 -0.00321 -0.00143 -0.00463 2.76504 R26 2.07508 0.00032 0.00006 -0.00017 -0.00011 2.07497 R27 2.68153 0.00110 0.00082 0.00373 0.00467 2.68620 R28 2.89933 0.00216 -0.00047 -0.00044 -0.00083 2.89850 R29 2.65714 0.00175 0.00181 0.00456 0.00638 2.66351 R30 2.09918 -0.00090 -0.00059 -0.00438 -0.00497 2.09421 R31 2.69082 0.00217 0.00371 0.00258 0.00636 2.69718 R32 2.91564 -0.00263 -0.00216 -0.00601 -0.00805 2.90759 R33 2.07042 -0.00046 0.00028 -0.00320 -0.00291 2.06750 R34 1.92652 -0.00013 0.00055 0.00005 0.00059 1.92711 R35 1.93010 -0.00054 -0.00023 -0.00069 -0.00092 1.92918 R36 2.94806 0.00025 0.00024 -0.00144 -0.00064 2.94741 R37 2.89145 0.00122 0.00056 0.00110 0.00166 2.89312 R38 2.07149 -0.00025 -0.00022 -0.00099 -0.00121 2.07028 R39 2.89234 0.00050 -0.00067 -0.00193 -0.00225 2.89009 R40 2.77441 -0.00017 -0.00025 0.00127 0.00101 2.77542 R41 2.06925 -0.00040 -0.00026 -0.00065 -0.00091 2.06833 R42 1.85170 0.00020 0.00050 0.00084 0.00134 1.85304 R43 2.71840 0.00014 0.00413 0.00096 0.00504 2.72344 R44 2.88709 -0.00006 0.00135 -0.00288 -0.00147 2.88562 R45 2.66465 -0.00056 -0.00244 0.00111 -0.00133 2.66332 R46 2.08640 -0.00046 0.00077 -0.00207 -0.00130 2.08510 R47 2.69470 0.00008 -0.00009 0.00043 0.00034 2.69504 R48 2.09222 -0.00039 -0.00045 -0.00147 -0.00193 2.09029 R49 2.67376 0.00071 0.00006 0.00119 0.00125 2.67501 R50 2.08245 -0.00036 0.00027 0.00033 0.00060 2.08305 R51 2.08965 -0.00044 -0.00009 -0.00062 -0.00071 2.08894 R52 1.92448 -0.00043 0.00004 -0.00051 -0.00047 1.92400 R53 1.93160 -0.00061 0.00006 -0.00104 -0.00097 1.93063 R54 2.89227 0.00174 -0.00286 0.00326 0.00027 2.89254 R55 2.88266 -0.00284 -0.00046 -0.00452 -0.00498 2.87768 R56 2.07003 -0.00065 -0.00160 -0.00162 -0.00321 2.06682 R57 2.89368 -0.00085 -0.00471 -0.01066 -0.01544 2.87824 R58 2.68694 0.00244 0.00253 0.00254 0.00507 2.69201 R59 2.08030 -0.00068 -0.00053 -0.00187 -0.00240 2.07790 R60 1.83453 0.00077 0.00159 0.00064 0.00223 1.83676 R61 1.83172 0.00034 0.00020 0.00063 0.00084 1.83256 R62 1.82890 0.00061 0.00022 0.00088 0.00110 1.82999 R63 2.72190 -0.00145 -0.00061 -0.00096 -0.00158 2.72033 R64 2.07819 0.00043 0.00038 0.00147 0.00186 2.08005 R65 2.78171 0.00289 0.00072 0.01673 0.01745 2.79916 R66 2.07463 -0.00150 -0.00447 -0.00479 -0.00926 2.06537 R67 2.08334 0.00017 0.00461 -0.00104 0.00358 2.08691 R68 1.83957 -0.00093 -0.00042 0.00066 0.00025 1.83981 R69 1.82734 0.00077 0.00002 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-0.00024 0.02264 0.06296 0.08588 1.38792 D105 -2.95257 0.00003 0.02436 0.06075 0.08550 -2.86708 D106 2.64727 -0.00025 -0.00760 -0.04365 -0.05201 2.59525 D107 0.50034 -0.00028 -0.00938 -0.04236 -0.05101 0.44933 D108 -1.56456 -0.00087 -0.01294 -0.05355 -0.06646 -1.63102 D109 0.95920 0.00325 0.00793 -0.00441 0.00356 0.96276 D110 -1.14492 0.00043 0.00244 -0.00311 -0.00058 -1.14550 D111 3.09263 -0.00040 0.01120 -0.00341 0.00781 3.10045 D112 -1.09528 0.00166 -0.00894 0.00142 -0.00752 -1.10280 D113 1.06679 0.00168 -0.01643 -0.01285 -0.02927 1.03752 D114 -3.12152 0.00178 -0.00621 -0.00057 -0.00678 -3.12830 D115 1.03105 -0.00108 -0.00398 -0.00290 -0.00691 1.02413 D116 -3.09007 -0.00105 -0.01147 -0.01717 -0.02867 -3.11874 D117 -0.99519 -0.00096 -0.00125 -0.00489 -0.00618 -1.00137 D118 3.01888 -0.00054 -0.01281 -0.00310 -0.01589 3.00299 D119 -1.10223 -0.00052 -0.02030 -0.01737 -0.03764 -1.13988 D120 0.99264 -0.00042 -0.01008 -0.00509 -0.01515 0.97749 D121 -0.16868 0.00000 -0.00869 -0.03198 -0.04080 -0.20948 D122 1.91559 -0.00019 -0.00817 -0.03627 -0.04447 1.87112 D123 -2.23051 0.00005 -0.00838 -0.03598 -0.04423 -2.27474 D124 2.06836 -0.00032 -0.00768 -0.02730 -0.03518 2.03318 D125 -2.13056 -0.00051 -0.00716 -0.03160 -0.03885 -2.16941 D126 0.00653 -0.00027 -0.00738 -0.03130 -0.03861 -0.03208 D127 -2.14999 -0.00006 -0.00931 -0.03375 -0.04322 -2.19321 D128 -0.06572 -0.00025 -0.00879 -0.03804 -0.04689 -0.11261 D129 2.07136 -0.00001 -0.00901 -0.03775 -0.04665 2.02471 D130 -0.98729 -0.00039 -0.02220 -0.04387 -0.06642 -1.05371 D131 1.14557 0.00009 -0.02052 -0.04230 -0.06316 1.08241 D132 -3.10109 -0.00033 -0.02007 -0.04049 -0.06090 3.12119 D133 3.08045 -0.00028 -0.02529 -0.05446 -0.07936 3.00108 D134 -1.06988 0.00020 -0.02361 -0.05288 -0.07610 -1.14598 D135 0.96665 -0.00022 -0.02317 -0.05108 -0.07385 0.89280 D136 1.00361 -0.00006 -0.02097 -0.04288 -0.06390 0.93971 D137 3.13647 0.00042 -0.01929 -0.04131 -0.06064 3.07583 D138 -1.11019 -0.00000 -0.01884 -0.03950 -0.05839 -1.16858 D139 -0.85859 0.00066 0.00569 0.02550 0.03172 -0.82688 D140 -3.00885 0.00050 0.00564 0.02849 0.03448 -2.97438 D141 1.22221 0.00038 0.00467 0.02630 0.03119 1.25339 D142 -2.98946 -0.00018 0.00492 0.01252 0.01764 -2.97181 D143 1.14347 -0.00033 0.00487 0.01552 0.02040 1.16387 D144 -0.90866 -0.00045 0.00390 0.01332 0.01712 -0.89154 D145 1.19983 -0.00009 0.00467 0.01868 0.02342 1.22325 D146 -0.95043 -0.00024 0.00462 0.02168 0.02618 -0.92425 D147 -3.00256 -0.00036 0.00365 0.01948 0.02290 -2.97966 D148 2.93000 -0.00051 0.01114 0.00121 0.01257 2.94258 D149 -1.32605 -0.00047 0.00871 -0.00058 0.00835 -1.31770 D150 -1.21815 0.00010 0.00890 0.00800 0.01670 -1.20145 D151 0.80898 0.00014 0.00648 0.00621 0.01248 0.82145 D152 0.88324 -0.00004 0.00909 0.00303 0.01210 0.89534 D153 2.91037 -0.00000 0.00666 0.00124 0.00787 2.91824 D154 1.11366 0.00124 0.00951 0.01958 0.02901 1.14267 D155 -3.02287 0.00611 0.00978 0.03578 0.04555 -2.97733 D156 -0.97853 0.00233 0.00615 0.03021 0.03637 -0.94216 D157 -0.97421 0.00064 -0.00331 -0.01306 -0.01632 -0.99053 D158 -3.10539 0.00004 -0.00582 -0.02261 -0.02843 -3.13381 D159 1.10127 0.00010 -0.00117 -0.02230 -0.02345 1.07782 D160 -3.12994 0.00089 -0.00452 0.00372 -0.00078 -3.13072 D161 1.02207 0.00030 -0.00702 -0.00583 -0.01288 1.00919 D162 -1.05446 0.00036 -0.00238 -0.00551 -0.00791 -1.06237 D163 1.02414 0.00051 -0.00790 -0.00421 -0.01210 1.01204 D164 -1.10703 -0.00008 -0.01041 -0.01376 -0.02421 -1.13124 D165 3.09962 -0.00002 -0.00576 -0.01344 -0.01923 3.08039 D166 -2.82546 -0.00064 -0.08896 -0.00559 -0.09453 -2.92000 D167 -0.69755 -0.00024 -0.08766 -0.02262 -0.11021 -0.80777 D168 1.41047 -0.00026 -0.09093 -0.01939 -0.11041 1.30006 D169 1.10812 0.00012 -0.00523 -0.00097 -0.00583 1.10229 D170 -3.06612 -0.00013 -0.00422 -0.00180 -0.00641 -3.07254 D171 -1.03134 0.00004 -0.00386 0.00100 -0.00283 -1.03417 D172 2.85919 0.00038 -0.00144 0.03443 0.03299 2.89218 D173 0.73636 0.00019 -0.00460 0.03388 0.02928 0.76564 D174 -1.34856 0.00017 -0.00463 0.03034 0.02571 -1.32285 D175 -0.96438 -0.00244 -0.00947 -0.03385 -0.04318 -1.00756 D176 -3.04069 -0.00097 -0.00815 -0.01862 -0.02667 -3.06736 D177 1.10426 -0.00097 -0.00904 -0.02862 -0.03766 1.06660 D178 -3.01123 -0.00257 -0.00405 -0.04763 -0.05158 -3.06281 D179 1.19565 -0.00110 -0.00273 -0.03240 -0.03507 1.16058 D180 -0.94258 -0.00110 -0.00362 -0.04240 -0.04606 -0.98865 D181 1.12635 -0.00166 -0.00799 -0.04630 -0.05427 1.07208 D182 -0.94996 -0.00019 -0.00667 -0.03107 -0.03775 -0.98771 D183 -3.08819 -0.00019 -0.00756 -0.04107 -0.04875 -3.13694 D184 1.11263 0.00085 -0.00425 0.04382 0.03948 1.15211 D185 -3.07729 -0.00202 -0.04114 0.02515 -0.01582 -3.09311 D186 -1.02998 -0.00103 -0.04205 0.01402 -0.02791 -1.05789 D187 -3.09497 0.00247 -0.00580 0.04694 0.04094 -3.05404 D188 -1.00172 -0.00041 -0.04268 0.02827 -0.01436 -1.01608 D189 1.04560 0.00058 -0.04360 0.01715 -0.02645 1.01915 D190 -0.94085 0.00199 -0.00047 0.04810 0.04745 -0.89340 D191 1.15241 -0.00089 -0.03736 0.02943 -0.00785 1.14456 D192 -3.08346 0.00010 -0.03828 0.01830 -0.01993 -3.10339 D193 0.94693 0.00020 0.00463 0.03102 0.03548 0.98241 D194 3.08443 -0.00047 0.00083 0.02676 0.02759 3.11202 D195 -1.13286 -0.00036 0.00407 0.02575 0.02982 -1.10305 D196 3.04069 0.00102 0.00560 0.04859 0.05405 3.09474 D197 -1.10499 0.00035 0.00181 0.04433 0.04616 -1.05883 D198 0.96090 0.00046 0.00504 0.04332 0.04839 1.00929 D199 -1.11600 0.00017 0.00566 0.04243 0.04799 -1.06801 D200 1.02150 -0.00050 0.00187 0.03817 0.04010 1.06160 D201 3.08739 -0.00039 0.00511 0.03717 0.04233 3.12972 D202 2.88161 0.00216 -0.01021 0.00568 -0.00458 2.87703 D203 0.75756 0.00108 -0.01193 -0.00411 -0.01600 0.74156 D204 -1.35441 0.00230 -0.01504 0.00276 -0.01227 -1.36668 D205 -1.72152 0.00001 -0.02251 0.04131 0.01866 -1.70285 D206 2.45602 0.00200 -0.01554 0.06069 0.04529 2.50131 D207 0.40992 0.00043 -0.02035 0.05618 0.03582 0.44574 D208 -1.42853 0.00089 0.29699 -0.10810 0.18939 -1.23914 D209 2.84504 -0.00148 0.28851 -0.14911 0.13897 2.98401 D210 2.77258 0.00256 0.32155 -0.08435 0.23718 3.00977 D211 0.76297 0.00018 0.31308 -0.12537 0.18676 0.94973 D212 0.68471 0.00087 0.31588 -0.09246 0.22433 0.90905 D213 -1.32490 -0.00150 0.30741 -0.13348 0.17392 -1.15099 Item Value Threshold Converged? Maximum Force 0.016304 0.002500 NO RMS Force 0.001601 0.001667 YES Maximum Displacement 0.896575 0.010000 NO RMS Displacement 0.200967 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839310 1.492840 -0.010915 2 6 0 -0.511828 0.791679 0.120318 3 8 0 1.745465 0.551216 -0.623235 4 6 0 0.791283 2.738341 -0.903149 5 6 0 -1.701440 1.717480 0.438929 6 8 0 -0.395994 -0.181175 1.148692 7 6 0 2.585635 -0.134634 0.235262 8 6 0 -0.318569 3.664907 -0.402019 9 7 0 2.069510 3.447701 -1.006957 10 8 0 -2.935324 0.969080 0.420462 11 6 0 -1.716944 3.007156 -0.408188 12 8 0 3.710518 0.734265 0.491156 13 6 0 3.074578 -1.453640 -0.433881 14 6 0 -3.425464 0.391353 -0.749394 15 7 0 -2.794317 3.887838 0.044144 16 6 0 4.921303 0.138334 0.937771 17 6 0 4.402676 -1.181539 -1.151321 18 8 0 2.117837 -2.012943 -1.304763 19 8 0 -2.787456 -0.853291 -1.033906 20 6 0 -4.931698 0.110020 -0.609778 21 6 0 5.471575 -0.891007 -0.096798 22 6 0 4.820427 -0.447513 2.348614 23 7 0 4.692538 -2.295786 -2.063180 24 6 0 -2.866866 -1.802868 0.047297 25 6 0 -5.131669 -0.908802 0.509934 26 8 0 -5.650625 1.295313 -0.355733 27 8 0 6.624794 -0.424771 -0.794384 28 8 0 4.494917 0.601819 3.241219 29 6 0 -4.338768 -2.179482 0.233334 30 6 0 -1.943058 -2.948070 -0.345146 31 8 0 -6.525109 -1.177990 0.633262 32 8 0 -4.558576 -3.054129 1.355358 33 7 0 -0.539405 -2.475796 -0.373911 34 1 0 1.206293 1.770265 0.986391 35 1 0 -0.687596 0.329385 -0.860621 36 1 0 0.533398 2.397974 -1.916822 37 1 0 -1.617224 1.991224 1.497056 38 1 0 -0.349812 -1.077286 0.729064 39 1 0 2.073397 -0.344565 1.182243 40 1 0 -0.088798 3.999106 0.623785 41 1 0 -0.334606 4.568903 -1.023355 42 1 0 2.792997 2.743794 -1.158404 43 1 0 2.290269 3.849686 -0.093787 44 1 0 -1.955304 2.748705 -1.448405 45 1 0 3.269890 -2.168262 0.390315 46 1 0 -3.243422 1.008166 -1.634496 47 1 0 -2.823500 4.714341 -0.552515 48 1 0 -2.586394 4.228752 0.983684 49 1 0 5.628877 0.973465 0.983693 50 1 0 4.289189 -0.285367 -1.769349 51 1 0 2.659929 -2.456084 -1.991286 52 1 0 -5.246397 -0.355761 -1.559239 53 1 0 5.710302 -1.839748 0.419373 54 1 0 4.068761 -1.253129 2.381127 55 1 0 5.796286 -0.903430 2.597198 56 1 0 5.464333 -2.035437 -2.674048 57 1 0 5.015154 -3.108005 -1.534052 58 1 0 -2.482088 -1.344158 0.962578 59 1 0 -4.754189 -0.450325 1.435342 60 1 0 -6.539177 1.013080 -0.080875 61 1 0 7.339938 -0.292581 -0.152894 62 1 0 4.209164 0.214015 4.081298 63 1 0 -4.724361 -2.645428 -0.686330 64 1 0 -2.020334 -3.710030 0.434583 65 1 0 -2.305264 -3.389273 -1.290519 66 1 0 -6.579743 -1.989879 1.167794 67 1 0 -4.607167 -3.963726 1.029535 68 1 0 -0.369924 -1.852843 -1.161684 69 1 0 0.122372 -3.239734 -0.487285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2153692 0.0691881 0.0594651 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4093.4693452644 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.91668570 A.U. after 12 cycles Convg = 0.5637D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016118817 RMS 0.002576491 Step number 53 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.61D-02 RLast= 8.90D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00071 0.00154 0.00279 0.00349 0.00451 Eigenvalues --- 0.00482 0.00512 0.00543 0.00662 0.00675 Eigenvalues --- 0.00729 0.00767 0.00805 0.00925 0.01018 Eigenvalues --- 0.01116 0.01221 0.01283 0.01300 0.01356 Eigenvalues --- 0.01442 0.01587 0.01847 0.01906 0.02097 Eigenvalues --- 0.02600 0.02880 0.03002 0.03181 0.03290 Eigenvalues --- 0.03692 0.03731 0.03799 0.03992 0.04153 Eigenvalues --- 0.04230 0.04303 0.04350 0.04422 0.04485 Eigenvalues --- 0.04524 0.04619 0.04699 0.04728 0.04793 Eigenvalues --- 0.04887 0.04913 0.04928 0.04976 0.05128 Eigenvalues --- 0.05195 0.05229 0.05256 0.05308 0.05353 Eigenvalues --- 0.05453 0.05573 0.05670 0.05718 0.05764 Eigenvalues --- 0.05882 0.05909 0.05991 0.06219 0.06356 Eigenvalues --- 0.06549 0.06645 0.06726 0.06773 0.06919 Eigenvalues --- 0.07027 0.07201 0.07341 0.07562 0.07833 Eigenvalues --- 0.08407 0.08521 0.08741 0.08913 0.09198 Eigenvalues --- 0.09468 0.10001 0.10327 0.10583 0.10894 Eigenvalues --- 0.11103 0.11591 0.12252 0.12530 0.12714 Eigenvalues --- 0.13184 0.13767 0.14882 0.15490 0.15698 Eigenvalues --- 0.15771 0.15939 0.15974 0.15992 0.16010 Eigenvalues --- 0.16029 0.16034 0.16053 0.16096 0.16177 Eigenvalues --- 0.16231 0.16329 0.16385 0.16515 0.16885 Eigenvalues --- 0.17050 0.17620 0.17828 0.18161 0.18818 Eigenvalues --- 0.19169 0.19317 0.19910 0.20208 0.20363 Eigenvalues --- 0.20966 0.21148 0.21628 0.22334 0.22860 Eigenvalues --- 0.25096 0.25293 0.25820 0.26007 0.26518 Eigenvalues --- 0.26855 0.27032 0.27176 0.27240 0.27273 Eigenvalues --- 0.27588 0.27760 0.28214 0.28449 0.29007 Eigenvalues --- 0.30860 0.31915 0.33011 0.33736 0.34078 Eigenvalues --- 0.34190 0.34201 0.34219 0.34290 0.34318 Eigenvalues --- 0.34359 0.34373 0.34405 0.34420 0.34436 Eigenvalues --- 0.34463 0.34565 0.34580 0.34637 0.34675 Eigenvalues --- 0.34764 0.34984 0.35235 0.35382 0.35576 Eigenvalues --- 0.35618 0.36045 0.36720 0.37061 0.37247 Eigenvalues --- 0.38072 0.38845 0.39291 0.39922 0.40755 Eigenvalues --- 0.41181 0.41294 0.41862 0.41981 0.42684 Eigenvalues --- 0.43664 0.43897 0.43955 0.44017 0.44064 Eigenvalues --- 0.44105 0.44129 0.44200 0.44338 0.48031 Eigenvalues --- 0.50769 0.51358 0.51470 0.51480 0.51584 Eigenvalues --- 0.51847 0.53708 0.57213 0.60873 0.98097 Eigenvalues --- 5.038801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.608 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.18010020 RMS(Int)= 0.00281838 Iteration 2 RMS(Cart)= 0.00817746 RMS(Int)= 0.00002375 Iteration 3 RMS(Cart)= 0.00002139 RMS(Int)= 0.00002310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002310 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88728 0.01018 0.00000 0.01172 0.01173 2.89901 R2 2.72718 0.00205 0.00000 0.00037 0.00037 2.72755 R3 2.89669 -0.00031 0.00000 0.00415 0.00416 2.90085 R4 2.07549 -0.00013 0.00000 -0.00025 -0.00025 2.07524 R5 2.91153 0.00603 0.00000 0.00780 0.00779 2.91932 R6 2.68409 0.00095 0.00000 0.00362 0.00362 2.68771 R7 2.07599 -0.00134 0.00000 -0.00245 -0.00245 2.07355 R8 2.61390 0.00118 0.00000 0.00093 0.00093 2.61484 R9 2.89161 -0.00341 0.00000 -0.00169 -0.00169 2.88992 R10 2.76948 0.00125 0.00000 -0.00102 -0.00102 2.76847 R11 2.07860 0.00024 0.00000 0.00066 0.00066 2.07926 R12 2.72731 0.00169 0.00000 -0.00416 -0.00416 2.72314 R13 2.91601 -0.00081 0.00000 -0.00114 -0.00115 2.91486 R14 2.07152 0.00078 0.00000 0.00085 0.00085 2.07237 R15 1.87191 0.00177 0.00000 -0.00042 -0.00042 1.87149 R16 2.72922 -0.00071 0.00000 0.00116 0.00116 2.73038 R17 2.94373 0.00004 0.00000 -0.00095 -0.00095 2.94278 R18 2.07288 -0.00120 0.00000 0.00002 0.00002 2.07289 R19 2.92030 -0.00257 0.00000 -0.00374 -0.00375 2.91655 R20 2.08449 -0.00001 0.00000 -0.00047 -0.00047 2.08402 R21 2.07313 -0.00020 0.00000 -0.00005 -0.00005 2.07308 R22 1.92887 0.00049 0.00000 -0.00014 -0.00014 1.92873 R23 1.93104 0.00012 0.00000 0.00011 0.00011 1.93115 R24 2.63383 0.00294 0.00000 0.00204 0.00204 2.63586 R25 2.76504 0.00130 0.00000 0.00127 0.00127 2.76630 R26 2.07497 0.00075 0.00000 0.00069 0.00069 2.07566 R27 2.68620 0.00020 0.00000 0.00181 0.00181 2.68801 R28 2.89850 0.00049 0.00000 0.00166 0.00166 2.90016 R29 2.66351 -0.00070 0.00000 0.00142 0.00142 2.66493 R30 2.09421 -0.00045 0.00000 -0.00238 -0.00238 2.09183 R31 2.69718 0.00827 0.00000 0.00027 0.00027 2.69744 R32 2.90759 0.00228 0.00000 0.00386 0.00385 2.91144 R33 2.06750 0.00092 0.00000 0.00028 0.00028 2.06778 R34 1.92711 -0.00032 0.00000 -0.00038 -0.00038 1.92674 R35 1.92918 -0.00019 0.00000 -0.00023 -0.00023 1.92895 R36 2.94741 0.00043 0.00000 -0.00164 -0.00164 2.94577 R37 2.89312 0.00068 0.00000 0.00265 0.00265 2.89577 R38 2.07028 0.00019 0.00000 0.00035 0.00035 2.07063 R39 2.89009 -0.00006 0.00000 0.00094 0.00093 2.89102 R40 2.77542 -0.00031 0.00000 0.00048 0.00048 2.77590 R41 2.06833 0.00010 0.00000 -0.00021 -0.00021 2.06813 R42 1.85304 0.00060 0.00000 0.00056 0.00056 1.85360 R43 2.72344 0.00411 0.00000 -0.00586 -0.00586 2.71757 R44 2.88562 0.00007 0.00000 -0.00014 -0.00014 2.88548 R45 2.66332 0.00005 0.00000 -0.00022 -0.00022 2.66309 R46 2.08510 -0.00012 0.00000 -0.00027 -0.00027 2.08483 R47 2.69504 -0.00061 0.00000 -0.00001 -0.00001 2.69503 R48 2.09029 -0.00004 0.00000 -0.00065 -0.00065 2.08964 R49 2.67501 0.00001 0.00000 0.00055 0.00055 2.67557 R50 2.08305 -0.00076 0.00000 -0.00139 -0.00139 2.08166 R51 2.08894 -0.00017 0.00000 -0.00040 -0.00040 2.08855 R52 1.92400 -0.00007 0.00000 -0.00018 -0.00018 1.92383 R53 1.93063 0.00008 0.00000 -0.00057 -0.00057 1.93006 R54 2.89254 -0.00080 0.00000 0.00090 0.00090 2.89344 R55 2.87768 0.00166 0.00000 -0.00179 -0.00179 2.87589 R56 2.06682 -0.00015 0.00000 0.00013 0.00013 2.06695 R57 2.87824 0.00122 0.00000 -0.00036 -0.00036 2.87788 R58 2.69201 -0.00022 0.00000 0.00218 0.00218 2.69419 R59 2.07790 0.00007 0.00000 -0.00111 -0.00111 2.07679 R60 1.83676 -0.00023 0.00000 -0.00024 -0.00024 1.83651 R61 1.83256 -0.00001 0.00000 0.00020 0.00020 1.83276 R62 1.82999 0.00006 0.00000 0.00031 0.00031 1.83031 R63 2.72033 -0.00072 0.00000 0.00127 0.00127 2.72160 R64 2.08005 -0.00026 0.00000 -0.00035 -0.00035 2.07970 R65 2.79916 -0.01217 0.00000 -0.00745 -0.00745 2.79171 R66 2.06537 0.00232 0.00000 0.00158 0.00158 2.06696 R67 2.08691 -0.00100 0.00000 -0.00103 -0.00103 2.08588 R68 1.83981 -0.00125 0.00000 -0.00088 -0.00088 1.83893 R69 1.82815 0.00039 0.00000 0.00070 0.00070 1.82885 R70 1.92472 -0.00079 0.00000 -0.00080 -0.00080 1.92393 R71 1.92196 -0.00117 0.00000 -0.00175 -0.00175 1.92021 A1 1.86741 0.00851 0.00000 0.02102 0.02101 1.88842 A2 1.97705 0.00009 0.00000 0.00229 0.00223 1.97928 A3 1.91071 -0.00090 0.00000 -0.00542 -0.00538 1.90534 A4 1.87849 -0.00693 0.00000 -0.00300 -0.00310 1.87539 A5 1.91801 -0.00171 0.00000 -0.01022 -0.01023 1.90779 A6 1.91110 0.00090 0.00000 -0.00458 -0.00463 1.90647 A7 2.00955 -0.00351 0.00000 -0.01784 -0.01780 1.99174 A8 1.88010 0.00393 0.00000 0.01561 0.01551 1.89561 A9 1.83166 0.00105 0.00000 0.01469 0.01468 1.84634 A10 1.90161 -0.00088 0.00000 -0.00584 -0.00575 1.89586 A11 1.89018 0.00067 0.00000 0.00107 0.00112 1.89130 A12 1.95122 -0.00129 0.00000 -0.00755 -0.00771 1.94351 A13 2.02814 0.00120 0.00000 -0.01199 -0.01199 2.01615 A14 1.90087 -0.00036 0.00000 0.00137 0.00133 1.90220 A15 1.99017 0.00140 0.00000 0.00120 0.00120 1.99137 A16 1.86746 -0.00022 0.00000 0.00135 0.00136 1.86882 A17 1.94197 -0.00179 0.00000 -0.00606 -0.00604 1.93593 A18 1.89561 0.00129 0.00000 0.00187 0.00188 1.89750 A19 1.86396 -0.00022 0.00000 0.00063 0.00062 1.86458 A20 1.92397 0.01612 0.00000 0.01778 0.01784 1.94181 A21 1.97844 -0.00060 0.00000 0.00432 0.00427 1.98270 A22 1.86539 -0.00211 0.00000 -0.00205 -0.00200 1.86339 A23 2.00180 -0.01408 0.00000 -0.01101 -0.01111 1.99070 A24 1.77984 -0.00065 0.00000 -0.00437 -0.00445 1.77539 A25 1.89860 0.00164 0.00000 -0.00586 -0.00588 1.89273 A26 1.89305 0.00098 0.00000 0.00953 0.00953 1.90258 A27 1.85954 -0.00156 0.00000 0.00233 0.00232 1.86187 A28 1.92185 0.00161 0.00000 0.00190 0.00190 1.92375 A29 1.92524 -0.00061 0.00000 -0.00261 -0.00262 1.92262 A30 1.91884 -0.00143 0.00000 0.00091 0.00090 1.91974 A31 1.90276 0.00013 0.00000 -0.00537 -0.00536 1.89739 A32 1.93410 0.00171 0.00000 0.00274 0.00274 1.93684 A33 1.97935 0.00371 0.00000 0.00079 0.00077 1.98013 A34 1.91446 -0.00210 0.00000 -0.00304 -0.00305 1.91141 A35 1.90084 -0.00025 0.00000 0.00114 0.00116 1.90201 A36 1.89775 -0.00131 0.00000 -0.00024 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-1.06554 D198 1.00929 -0.00087 0.00000 -0.00674 -0.00674 1.00255 D199 -1.06801 -0.00156 0.00000 -0.00325 -0.00326 -1.07127 D200 1.06160 -0.00079 0.00000 -0.00537 -0.00537 1.05624 D201 3.12972 -0.00046 0.00000 -0.00539 -0.00539 3.12433 D202 2.87703 0.00020 0.00000 0.05939 0.05939 2.93642 D203 0.74156 0.00297 0.00000 0.06427 0.06427 0.80583 D204 -1.36668 0.00147 0.00000 0.06302 0.06302 -1.30366 D205 -1.70285 0.00217 0.00000 0.03083 0.03084 -1.67202 D206 2.50131 0.00016 0.00000 0.03317 0.03316 2.53447 D207 0.44574 0.00022 0.00000 0.03401 0.03401 0.47975 D208 -1.23914 -0.00245 0.00000 -0.03162 -0.03163 -1.27077 D209 2.98401 -0.00068 0.00000 -0.02679 -0.02680 2.95721 D210 3.00977 -0.00303 0.00000 -0.03349 -0.03349 2.97628 D211 0.94973 -0.00126 0.00000 -0.02866 -0.02866 0.92107 D212 0.90905 -0.00099 0.00000 -0.03004 -0.03003 0.87902 D213 -1.15099 0.00077 0.00000 -0.02521 -0.02520 -1.17619 Item Value Threshold Converged? Maximum Force 0.016119 0.002500 NO RMS Force 0.002576 0.001667 NO Maximum Displacement 0.835248 0.010000 NO RMS Displacement 0.182464 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894867 1.355280 -0.058082 2 6 0 -0.474107 0.672402 0.055987 3 8 0 1.813728 0.424041 -0.667810 4 6 0 0.875060 2.619365 -0.928782 5 6 0 -1.632114 1.633882 0.403975 6 8 0 -0.398666 -0.330531 1.061620 7 6 0 2.664011 -0.232089 0.204642 8 6 0 -0.213165 3.561885 -0.412915 9 7 0 2.165689 3.307323 -1.013901 10 8 0 -2.898903 0.947004 0.405648 11 6 0 -1.623739 2.935648 -0.423415 12 8 0 3.717089 0.699760 0.536742 13 6 0 3.266557 -1.495044 -0.478668 14 6 0 -3.440635 0.407211 -0.760852 15 7 0 -2.678834 3.832775 0.050752 16 6 0 4.947626 0.173615 1.018684 17 6 0 4.608922 -1.121748 -1.122095 18 8 0 2.396045 -2.077373 -1.423035 19 8 0 -2.931959 -0.897445 -1.037745 20 6 0 -4.969405 0.281526 -0.616895 21 6 0 5.609930 -0.787574 -0.014486 22 6 0 4.830545 -0.452932 2.412206 23 7 0 5.010207 -2.189932 -2.047160 24 6 0 -3.111386 -1.821827 0.049174 25 6 0 -5.272470 -0.702090 0.511008 26 8 0 -5.563836 1.536959 -0.379154 27 8 0 6.754289 -0.224969 -0.653094 28 8 0 4.400970 0.551147 3.313271 29 6 0 -4.613563 -2.048179 0.240572 30 6 0 -2.310956 -3.063056 -0.317847 31 8 0 -6.687359 -0.827906 0.633040 32 8 0 -4.915351 -2.889067 1.370188 33 7 0 -0.876676 -2.719985 -0.404912 34 1 0 1.253642 1.613957 0.947073 35 1 0 -0.672624 0.234929 -0.930531 36 1 0 0.614075 2.304114 -1.950134 37 1 0 -1.518921 1.895136 1.463023 38 1 0 -0.416875 -1.221838 0.630309 39 1 0 2.128888 -0.500579 1.123776 40 1 0 0.027784 3.874170 0.616953 41 1 0 -0.210815 4.475660 -1.019937 42 1 0 2.877790 2.596784 -1.186391 43 1 0 2.393517 3.679266 -0.089738 44 1 0 -1.872583 2.696409 -1.466154 45 1 0 3.460301 -2.227584 0.328294 46 1 0 -3.198445 0.997318 -1.649918 47 1 0 -2.686168 4.675103 -0.523692 48 1 0 -2.465918 4.141587 1.000092 49 1 0 5.592164 1.054312 1.116487 50 1 0 4.464457 -0.218492 -1.722911 51 1 0 3.005530 -2.443215 -2.098918 52 1 0 -5.332839 -0.156345 -1.562056 53 1 0 5.893870 -1.729922 0.489627 54 1 0 4.134381 -1.306506 2.397561 55 1 0 5.824222 -0.848847 2.690320 56 1 0 5.781583 -1.860418 -2.624062 57 1 0 5.370600 -2.990999 -1.526053 58 1 0 -2.686924 -1.391571 0.960805 59 1 0 -4.850929 -0.279840 1.433931 60 1 0 -6.469967 1.348527 -0.082680 61 1 0 7.432984 -0.061334 0.020116 62 1 0 4.108200 0.124367 4.131956 63 1 0 -5.049228 -2.478098 -0.674048 64 1 0 -2.435648 -3.784702 0.494586 65 1 0 -2.730652 -3.509274 -1.236064 66 1 0 -6.822837 -1.592594 1.219440 67 1 0 -5.027161 -3.796511 1.052928 68 1 0 -0.678627 -2.172853 -1.240344 69 1 0 -0.283776 -3.541988 -0.477738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2199079 0.0659030 0.0575373 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4060.8500902890 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.91805263 A.U. after 12 cycles Convg = 0.3833D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015360569 RMS 0.001584492 Step number 54 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.77D-01 RLast= 3.16D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00071 0.00154 0.00279 0.00349 0.00464 Eigenvalues --- 0.00487 0.00513 0.00554 0.00654 0.00676 Eigenvalues --- 0.00730 0.00767 0.00805 0.00949 0.01080 Eigenvalues --- 0.01116 0.01244 0.01280 0.01300 0.01360 Eigenvalues --- 0.01443 0.01570 0.01851 0.01906 0.02091 Eigenvalues --- 0.02651 0.02868 0.03013 0.03151 0.03199 Eigenvalues --- 0.03666 0.03729 0.03806 0.03986 0.04145 Eigenvalues --- 0.04242 0.04299 0.04387 0.04432 0.04473 Eigenvalues --- 0.04520 0.04623 0.04699 0.04730 0.04791 Eigenvalues --- 0.04881 0.04912 0.04924 0.04968 0.05127 Eigenvalues --- 0.05190 0.05225 0.05265 0.05311 0.05391 Eigenvalues --- 0.05449 0.05552 0.05684 0.05738 0.05762 Eigenvalues --- 0.05872 0.05933 0.05999 0.06225 0.06367 Eigenvalues --- 0.06545 0.06643 0.06718 0.06782 0.06905 Eigenvalues --- 0.07022 0.07173 0.07331 0.07527 0.07804 Eigenvalues --- 0.08400 0.08511 0.08722 0.08983 0.09172 Eigenvalues --- 0.09420 0.09999 0.10287 0.10689 0.10962 Eigenvalues --- 0.11137 0.11591 0.12186 0.12529 0.12735 Eigenvalues --- 0.13287 0.13759 0.14878 0.15441 0.15568 Eigenvalues --- 0.15729 0.15941 0.15980 0.16004 0.16009 Eigenvalues --- 0.16029 0.16037 0.16049 0.16103 0.16175 Eigenvalues --- 0.16229 0.16300 0.16409 0.16493 0.16713 Eigenvalues --- 0.16983 0.17608 0.17769 0.18181 0.18892 Eigenvalues --- 0.19187 0.19404 0.19821 0.20281 0.20367 Eigenvalues --- 0.21002 0.21459 0.21655 0.22429 0.22858 Eigenvalues --- 0.24923 0.25506 0.25816 0.26019 0.26626 Eigenvalues --- 0.26859 0.27018 0.27180 0.27244 0.27274 Eigenvalues --- 0.27599 0.27886 0.28229 0.28346 0.29008 Eigenvalues --- 0.31425 0.31941 0.32889 0.33733 0.34062 Eigenvalues --- 0.34183 0.34211 0.34226 0.34290 0.34316 Eigenvalues --- 0.34360 0.34372 0.34398 0.34422 0.34436 Eigenvalues --- 0.34468 0.34558 0.34585 0.34646 0.34679 Eigenvalues --- 0.34824 0.34953 0.35180 0.35335 0.35545 Eigenvalues --- 0.35603 0.36074 0.36662 0.37004 0.37622 Eigenvalues --- 0.38076 0.38725 0.39791 0.39976 0.40680 Eigenvalues --- 0.41178 0.41407 0.41788 0.41983 0.42704 Eigenvalues --- 0.43626 0.43905 0.43966 0.44016 0.44060 Eigenvalues --- 0.44107 0.44140 0.44200 0.44282 0.48547 Eigenvalues --- 0.50732 0.51314 0.51452 0.51476 0.51559 Eigenvalues --- 0.51774 0.53379 0.56061 0.70245 0.94472 Eigenvalues --- 5.128631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.83277 0.16723 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 54 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.05918152 RMS(Int)= 0.00195563 Iteration 2 RMS(Cart)= 0.00275517 RMS(Int)= 0.00011962 Iteration 3 RMS(Cart)= 0.00001310 RMS(Int)= 0.00011919 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011919 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89901 -0.00140 -0.00085 -0.00113 -0.00199 2.89701 R2 2.72755 -0.00139 -0.00003 -0.00340 -0.00343 2.72412 R3 2.90085 0.00011 -0.00030 -0.00533 -0.00561 2.89524 R4 2.07524 -0.00006 0.00002 0.00018 0.00020 2.07543 R5 2.91932 -0.00321 -0.00057 -0.00722 -0.00781 2.91151 R6 2.68771 0.00007 -0.00026 -0.00020 -0.00047 2.68724 R7 2.07355 0.00035 0.00018 0.00160 0.00178 2.07532 R8 2.61484 -0.00008 -0.00007 -0.00338 -0.00344 2.61139 R9 2.88992 0.00177 0.00012 0.00315 0.00329 2.89321 R10 2.76847 0.00106 0.00007 0.00227 0.00235 2.77082 R11 2.07926 0.00003 -0.00005 -0.00050 -0.00055 2.07871 R12 2.72314 -0.00582 0.00030 -0.00649 -0.00618 2.71696 R13 2.91486 -0.00092 0.00008 -0.00368 -0.00362 2.91124 R14 2.07237 0.00075 -0.00006 0.00125 0.00119 2.07357 R15 1.87149 -0.00135 0.00003 -0.00297 -0.00294 1.86855 R16 2.73038 -0.00123 -0.00008 -0.00611 -0.00626 2.72412 R17 2.94278 -0.00287 0.00007 0.00463 0.00464 2.94742 R18 2.07289 -0.00069 -0.00000 -0.00021 -0.00021 2.07269 R19 2.91655 0.00068 0.00027 0.00026 0.00055 2.91711 R20 2.08402 0.00011 0.00003 0.00044 0.00047 2.08449 R21 2.07308 -0.00022 0.00000 -0.00027 -0.00027 2.07281 R22 1.92873 0.00021 0.00001 0.00125 0.00126 1.92999 R23 1.93115 0.00002 -0.00001 0.00009 0.00008 1.93123 R24 2.63586 -0.00243 -0.00015 0.00383 0.00368 2.63955 R25 2.76630 0.00056 -0.00009 0.00156 0.00147 2.76777 R26 2.07566 0.00058 -0.00005 0.00076 0.00071 2.07637 R27 2.68801 -0.00014 -0.00013 -0.00353 -0.00367 2.68434 R28 2.90016 0.00083 -0.00012 0.00009 -0.00000 2.90015 R29 2.66493 -0.00041 -0.00010 -0.00474 -0.00484 2.66009 R30 2.09183 0.00062 0.00017 0.00325 0.00342 2.09525 R31 2.69744 0.00369 -0.00002 0.00027 0.00029 2.69774 R32 2.91144 -0.00078 -0.00028 0.00235 0.00212 2.91356 R33 2.06778 0.00054 -0.00002 0.00192 0.00190 2.06968 R34 1.92674 -0.00026 0.00003 0.00004 0.00006 1.92680 R35 1.92895 -0.00019 0.00002 0.00037 0.00039 1.92934 R36 2.94577 0.00133 0.00012 0.00234 0.00251 2.94828 R37 2.89577 -0.00016 -0.00019 -0.00286 -0.00306 2.89271 R38 2.07063 0.00008 -0.00003 0.00042 0.00039 2.07102 R39 2.89102 -0.00021 -0.00007 0.00079 0.00077 2.89180 R40 2.77590 -0.00089 -0.00003 -0.00180 -0.00184 2.77406 R41 2.06813 0.00020 0.00001 0.00100 0.00102 2.06914 R42 1.85360 0.00007 -0.00004 0.00038 0.00034 1.85394 R43 2.71757 -0.00129 0.00043 0.00222 0.00265 2.72022 R44 2.88548 0.00246 0.00001 0.00199 0.00201 2.88748 R45 2.66309 0.00001 0.00002 0.00082 0.00083 2.66393 R46 2.08483 0.00007 0.00002 0.00103 0.00105 2.08588 R47 2.69503 -0.00025 0.00000 -0.00145 -0.00145 2.69359 R48 2.08964 0.00014 0.00005 0.00130 0.00135 2.09099 R49 2.67557 -0.00001 -0.00004 -0.00101 -0.00105 2.67452 R50 2.08166 -0.00029 0.00010 0.00027 0.00038 2.08203 R51 2.08855 -0.00006 0.00003 0.00057 0.00060 2.08914 R52 1.92383 -0.00004 0.00001 0.00025 0.00026 1.92409 R53 1.93006 0.00014 0.00004 0.00069 0.00073 1.93080 R54 2.89344 0.00142 -0.00007 0.00069 0.00057 2.89402 R55 2.87589 0.00215 0.00013 0.00346 0.00359 2.87948 R56 2.06695 0.00040 -0.00001 0.00174 0.00173 2.06868 R57 2.87788 0.00410 0.00003 0.00916 0.00914 2.88702 R58 2.69419 -0.00088 -0.00016 -0.00284 -0.00300 2.69119 R59 2.07679 0.00048 0.00008 0.00174 0.00182 2.07861 R60 1.83651 -0.00005 0.00002 -0.00037 -0.00035 1.83616 R61 1.83276 -0.00005 -0.00001 -0.00065 -0.00066 1.83209 R62 1.83031 -0.00011 -0.00002 -0.00078 -0.00081 1.82950 R63 2.72160 -0.00140 -0.00009 -0.00311 -0.00320 2.71840 R64 2.07970 -0.00023 0.00003 -0.00122 -0.00120 2.07850 R65 2.79171 -0.00482 0.00054 -0.02001 -0.01947 2.77224 R66 2.06696 0.00149 -0.00011 0.00692 0.00680 2.07376 R67 2.08588 -0.00055 0.00007 0.00103 0.00110 2.08698 R68 1.83893 -0.00091 0.00006 -0.00052 -0.00046 1.83847 R69 1.82885 0.00009 -0.00005 -0.00052 -0.00057 1.82828 R70 1.92393 0.00070 0.00006 0.00150 0.00156 1.92548 R71 1.92021 0.00106 0.00013 0.00312 0.00325 1.92346 A1 1.88842 -0.00463 -0.00152 0.00503 0.00351 1.89193 A2 1.97928 0.00084 -0.00016 -0.00141 -0.00162 1.97766 A3 1.90534 0.00111 0.00039 0.00463 0.00501 1.91035 A4 1.87539 0.00345 0.00023 -0.00842 -0.00817 1.86722 A5 1.90779 0.00072 0.00074 0.00176 0.00246 1.91025 A6 1.90647 -0.00147 0.00034 -0.00160 -0.00124 1.90524 A7 1.99174 -0.00113 0.00129 -0.00543 -0.00424 1.98751 A8 1.89561 0.00253 -0.00113 0.00144 0.00037 1.89598 A9 1.84634 0.00116 -0.00106 0.00884 0.00777 1.85411 A10 1.89586 -0.00123 0.00042 0.00315 0.00359 1.89945 A11 1.89130 -0.00010 -0.00008 -0.00743 -0.00748 1.88382 A12 1.94351 -0.00125 0.00056 -0.00059 -0.00004 1.94347 A13 2.01615 0.00273 0.00087 0.01041 0.01128 2.02743 A14 1.90220 -0.00042 -0.00010 -0.00135 -0.00145 1.90074 A15 1.99137 0.00016 -0.00009 -0.00405 -0.00413 1.98724 A16 1.86882 0.00038 -0.00010 0.00227 0.00217 1.87099 A17 1.93593 0.00040 0.00044 0.00696 0.00741 1.94334 A18 1.89750 -0.00040 -0.00014 -0.00203 -0.00217 1.89533 A19 1.86458 -0.00015 -0.00004 -0.00197 -0.00201 1.86257 A20 1.94181 -0.00678 -0.00129 0.00531 0.00397 1.94578 A21 1.98270 0.00241 -0.00031 -0.00731 -0.00774 1.97496 A22 1.86339 0.00020 0.00015 0.00393 0.00408 1.86747 A23 1.99070 0.00299 0.00081 -0.00864 -0.00778 1.98291 A24 1.77539 0.00200 0.00032 0.00773 0.00803 1.78342 A25 1.89273 -0.00086 0.00043 0.00153 0.00200 1.89472 A26 1.90258 0.00085 -0.00069 -0.01948 -0.02017 1.88241 A27 1.86187 -0.00019 -0.00017 -0.01128 -0.01138 1.85048 A28 1.92375 -0.00208 -0.00014 -0.00520 -0.00527 1.91848 A29 1.92262 0.00141 0.00019 0.00457 0.00473 1.92735 A30 1.91974 0.00118 -0.00006 -0.00298 -0.00349 1.91625 A31 1.89739 0.00042 0.00039 0.00581 0.00632 1.90371 A32 1.93684 -0.00067 -0.00020 0.00845 0.00831 1.94515 A33 1.98013 -0.00128 -0.00006 -0.00295 -0.00303 1.97709 A34 1.91141 0.00008 0.00022 -0.00150 -0.00128 1.91013 A35 1.90201 0.00062 -0.00008 0.00258 0.00250 1.90451 A36 1.89752 0.00079 0.00002 0.00178 0.00180 1.89932 A37 1.91365 -0.00011 -0.00007 -0.00215 -0.00221 1.91143 A38 1.85500 -0.00003 -0.00002 0.00259 0.00256 1.85757 A39 1.87293 0.00094 -0.00020 0.00308 0.00287 1.87580 A40 1.89102 0.00031 0.00006 0.00536 0.00541 1.89643 A41 1.82417 -0.00025 0.00001 0.00295 0.00293 1.82710 A42 2.12341 -0.01536 0.00012 -0.00716 -0.00704 2.11638 A43 1.92170 -0.00094 0.00005 -0.00337 -0.00340 1.91831 A44 1.91723 -0.00026 0.00009 -0.00034 -0.00021 1.91703 A45 1.90094 0.00014 0.00010 -0.00606 -0.00595 1.89498 A46 1.99092 0.00166 0.00008 0.00712 0.00722 1.99813 A47 1.87748 -0.00066 -0.00011 -0.00042 -0.00055 1.87692 A48 1.85219 0.00004 -0.00023 0.00268 0.00243 1.85462 A49 2.05990 -0.00111 -0.00024 -0.00775 -0.00842 2.05148 A50 1.90195 0.00051 -0.00020 0.00641 0.00594 1.90789 A51 1.97131 -0.00284 -0.00012 -0.00678 -0.00676 1.96454 A52 1.85933 0.00049 -0.00020 0.00710 0.00695 1.86628 A53 1.93865 0.00184 0.00074 -0.00622 -0.00538 1.93327 A54 1.88968 -0.00083 -0.00029 -0.00643 -0.00669 1.88299 A55 1.89965 0.00083 0.00002 0.00635 0.00632 1.90597 A56 1.95792 0.00119 -0.00047 0.00098 0.00052 1.95844 A57 1.91645 -0.00218 0.00039 0.00206 0.00245 1.91890 A58 1.96582 -0.00046 0.00016 -0.00772 -0.00756 1.95826 A59 1.87252 0.00068 -0.00007 -0.00165 -0.00173 1.87080 A60 1.83012 -0.00220 -0.00003 0.00145 0.00142 1.83153 A61 1.91722 0.00315 -0.00001 0.00519 0.00519 1.92242 A62 1.90603 0.00055 -0.00008 0.00100 0.00092 1.90695 A63 1.91380 -0.00001 -0.00006 0.00077 0.00071 1.91451 A64 1.84996 0.00014 -0.00014 0.00143 0.00128 1.85124 A65 1.95096 0.00048 -0.00018 -0.00617 -0.00647 1.94449 A66 1.97497 -0.00013 0.00005 0.00207 0.00217 1.97713 A67 1.81503 -0.00035 0.00014 -0.00310 -0.00292 1.81211 A68 1.96392 -0.00054 -0.00009 0.00064 0.00056 1.96447 A69 1.88057 0.00030 -0.00014 0.00489 0.00481 1.88537 A70 1.86754 0.00029 0.00024 0.00205 0.00225 1.86979 A71 1.89854 -0.00057 -0.00042 -0.00273 -0.00327 1.89527 A72 1.90296 0.00066 0.00005 -0.00618 -0.00611 1.89686 A73 1.89174 -0.00034 0.00032 0.00381 0.00414 1.89588 A74 2.02198 -0.00013 -0.00014 -0.00269 -0.00280 2.01918 A75 1.87922 -0.00002 0.00021 0.00533 0.00553 1.88475 A76 1.86555 0.00036 0.00004 0.00323 0.00327 1.86882 A77 1.80481 0.00052 0.00036 0.00231 0.00267 1.80748 A78 1.97842 0.00164 0.00031 0.00803 0.00827 1.98669 A79 1.89496 -0.00072 -0.00014 0.00857 0.00834 1.90330 A80 1.94082 -0.00050 0.00002 0.00493 0.00493 1.94575 A81 1.85376 0.00013 -0.00007 -0.00668 -0.00673 1.84703 A82 1.94500 0.00174 -0.00026 0.00323 0.00292 1.94792 A83 1.88786 -0.00030 0.00002 -0.00054 -0.00049 1.88737 A84 1.93815 -0.00044 0.00043 -0.00975 -0.00932 1.92883 A85 1.91404 -0.00047 -0.00003 0.00103 0.00087 1.91490 A86 1.97628 0.00019 -0.00004 0.00029 0.00030 1.97658 A87 1.90966 0.00013 0.00002 0.00054 0.00057 1.91023 A88 1.86189 0.00009 0.00023 0.00431 0.00458 1.86647 A89 1.88801 0.00017 -0.00017 -0.00456 -0.00469 1.88332 A90 1.91164 -0.00010 -0.00001 -0.00181 -0.00184 1.90980 A91 1.88806 -0.00020 0.00005 -0.00158 -0.00154 1.88652 A92 1.93159 -0.00059 -0.00010 -0.00250 -0.00259 1.92900 A93 1.88243 0.00053 0.00002 0.00584 0.00586 1.88828 A94 1.94576 0.00042 0.00001 -0.00053 -0.00053 1.94522 A95 1.94624 -0.00003 0.00002 0.00159 0.00160 1.94784 A96 1.86917 -0.00013 -0.00000 -0.00260 -0.00260 1.86657 A97 1.90549 0.00082 -0.00003 0.00612 0.00610 1.91159 A98 1.92349 -0.00086 -0.00012 -0.00294 -0.00306 1.92044 A99 1.85004 0.00023 -0.00007 0.00232 0.00225 1.85229 A100 1.88800 -0.00090 -0.00043 0.00548 0.00495 1.89296 A101 1.85080 0.00012 -0.00057 0.00669 0.00619 1.85699 A102 1.90570 -0.00016 0.00026 -0.00005 0.00023 1.90593 A103 2.01040 0.00153 0.00033 -0.00871 -0.00834 2.00206 A104 1.91207 -0.00027 0.00039 -0.00222 -0.00185 1.91022 A105 1.89413 -0.00036 -0.00001 -0.00058 -0.00064 1.89349 A106 1.93086 -0.00022 0.00023 0.00524 0.00530 1.93617 A107 1.89341 -0.00130 0.00005 -0.01535 -0.01523 1.87819 A108 1.87203 0.00114 -0.00021 0.00817 0.00797 1.87999 A109 1.94613 0.00073 0.00006 -0.00145 -0.00135 1.94477 A110 1.89946 -0.00044 -0.00006 0.00035 0.00026 1.89972 A111 1.92057 0.00013 -0.00007 0.00349 0.00342 1.92399 A112 1.84629 -0.00037 0.00008 -0.00318 -0.00310 1.84319 A113 1.89363 -0.00015 0.00000 -0.00212 -0.00212 1.89151 A114 1.89353 -0.00063 0.00007 -0.00237 -0.00231 1.89123 A115 1.89232 0.00070 0.00011 0.01206 0.01199 1.90430 A116 1.97136 -0.00031 0.00009 -0.00214 -0.00205 1.96931 A117 1.92010 -0.00091 -0.00021 -0.00931 -0.00949 1.91061 A118 1.86098 0.00042 -0.00002 0.00321 0.00325 1.86423 A119 1.89821 -0.00016 0.00007 -0.00428 -0.00414 1.89407 A120 1.91857 0.00032 -0.00002 0.00094 0.00087 1.91944 A121 1.91287 0.00068 0.00036 -0.00021 0.00011 1.91298 A122 1.87446 0.00017 -0.00011 0.00550 0.00532 1.87978 A123 1.90747 0.00161 -0.00063 0.00997 0.00923 1.91670 A124 1.88354 0.00100 -0.00035 0.01080 0.01045 1.89399 A125 1.99765 -0.00337 0.00060 -0.02763 -0.02699 1.97065 A126 1.88370 0.00008 0.00009 0.00350 0.00357 1.88727 A127 1.83288 0.00048 0.00007 -0.00368 -0.00361 1.82927 A128 1.89078 -0.00045 0.00014 -0.00069 -0.00054 1.89024 A129 1.94123 -0.00529 0.00044 -0.04856 -0.04889 1.89234 A130 1.96368 -0.00183 -0.00028 -0.01798 -0.01898 1.94470 A131 1.83633 0.00280 0.00019 -0.01312 -0.01454 1.82179 D1 -2.92238 -0.00122 0.00168 -0.01075 -0.00905 -2.93143 D2 1.24318 -0.00073 0.00111 -0.01222 -0.01110 1.23208 D3 -0.84489 -0.00121 0.00159 -0.01712 -0.01554 -0.86043 D4 -0.84375 0.00048 0.00084 -0.01875 -0.01790 -0.86164 D5 -2.96137 0.00097 0.00028 -0.02022 -0.01994 -2.98132 D6 1.23375 0.00049 0.00076 -0.02512 -0.02438 1.20936 D7 1.28620 -0.00003 0.00145 -0.01839 -0.01694 1.26925 D8 -0.83143 0.00046 0.00089 -0.01986 -0.01899 -0.85042 D9 -2.91950 -0.00002 0.00136 -0.02477 -0.02343 -2.94293 D10 -1.75362 -0.00026 0.00247 0.00145 0.00389 -1.74973 D11 2.38636 -0.00061 0.00341 0.00520 0.00863 2.39500 D12 0.31944 -0.00121 0.00246 0.01093 0.01340 0.33284 D13 0.93546 0.00075 -0.00042 0.00224 0.00179 0.93726 D14 3.10981 0.00107 0.00002 0.00739 0.00740 3.11721 D15 -1.11416 0.00123 -0.00015 0.00410 0.00393 -1.11022 D16 3.02156 -0.00218 -0.00226 0.00198 -0.00029 3.02127 D17 -1.08728 -0.00187 -0.00182 0.00713 0.00531 -1.08196 D18 0.97194 -0.00170 -0.00199 0.00384 0.00185 0.97379 D19 -1.19385 -0.00018 -0.00105 -0.00158 -0.00264 -1.19649 D20 0.98050 0.00014 -0.00062 0.00357 0.00296 0.98346 D21 3.03972 0.00031 -0.00079 0.00028 -0.00050 3.03922 D22 3.07271 0.00008 -0.00152 0.01444 0.01290 3.08560 D23 0.79784 -0.00012 -0.00122 0.02821 0.02697 0.82480 D24 -1.28759 -0.00062 -0.00166 0.02801 0.02635 -1.26123 D25 -1.09299 0.00167 -0.00179 0.01496 0.01315 -1.07984 D26 2.91533 0.00148 -0.00149 0.02873 0.02722 2.94255 D27 0.82990 0.00098 -0.00193 0.02853 0.02661 0.85651 D28 1.02087 -0.00062 -0.00091 0.01170 0.01077 1.03165 D29 -1.25400 -0.00082 -0.00061 0.02547 0.02485 -1.22915 D30 2.94377 -0.00132 -0.00105 0.02527 0.02423 2.96800 D31 -1.88943 -0.00235 0.00352 0.03863 0.04212 -1.84731 D32 2.21830 -0.00179 0.00238 0.04240 0.04481 2.26311 D33 0.13686 -0.00013 0.00187 0.04990 0.05177 0.18863 D34 -1.36951 -0.00337 -0.00577 -0.04120 -0.04710 -1.41661 D35 2.82996 -0.00352 -0.00552 -0.02809 -0.03350 2.79646 D36 0.68688 -0.00223 -0.00531 -0.03832 -0.04362 0.64326 D37 -1.02814 -0.00032 -0.00043 0.00397 0.00355 -1.02459 D38 1.09528 -0.00012 -0.00028 0.00315 0.00287 1.09815 D39 3.11774 0.00024 -0.00024 0.00687 0.00664 3.12438 D40 3.04849 -0.00051 -0.00056 0.00521 0.00465 3.05314 D41 -1.11128 -0.00031 -0.00041 0.00439 0.00398 -1.10730 D42 0.91118 0.00005 -0.00037 0.00811 0.00774 0.91892 D43 1.00324 -0.00032 -0.00067 0.00481 0.00414 1.00737 D44 3.12666 -0.00012 -0.00053 0.00399 0.00346 3.13012 D45 -1.13407 0.00024 -0.00048 0.00771 0.00722 -1.12685 D46 0.79884 0.00058 -0.00088 0.00432 0.00346 0.80230 D47 -1.16174 0.00027 -0.00081 -0.00312 -0.00393 -1.16567 D48 2.95507 0.00046 -0.00072 0.00497 0.00425 2.95932 D49 0.99449 0.00015 -0.00066 -0.00247 -0.00314 0.99135 D50 -1.26281 0.00012 -0.00067 0.00518 0.00451 -1.25830 D51 3.05980 -0.00020 -0.00061 -0.00226 -0.00289 3.05691 D52 -1.14392 -0.00335 0.00029 -0.00730 -0.00696 -1.15088 D53 1.12677 -0.00348 -0.00062 -0.02039 -0.02104 1.10573 D54 -3.12275 -0.00193 0.00047 -0.01785 -0.01742 -3.14017 D55 -0.84888 -0.00078 0.00103 -0.02401 -0.02294 -0.87182 D56 -3.05559 -0.00206 0.00082 -0.03048 -0.02962 -3.08522 D57 1.20587 -0.00204 0.00098 -0.03007 -0.02906 1.17681 D58 -3.09910 0.00393 0.00242 -0.01686 -0.01447 -3.11357 D59 0.97737 0.00265 0.00222 -0.02334 -0.02114 0.95622 D60 -1.04435 0.00266 0.00238 -0.02293 -0.02058 -1.06493 D61 1.21976 0.00037 0.00131 -0.02255 -0.02126 1.19850 D62 -0.98696 -0.00090 0.00110 -0.02903 -0.02794 -1.01490 D63 -3.00868 -0.00089 0.00126 -0.02862 -0.02737 -3.03605 D64 -2.76314 0.00171 0.00010 -0.03902 -0.03890 -2.80205 D65 -0.67683 -0.00025 -0.00020 -0.05352 -0.05363 -0.73047 D66 1.44712 -0.00007 -0.00024 -0.04126 -0.04150 1.40561 D67 1.62199 -0.00032 -0.00071 0.02775 0.02704 1.64903 D68 -0.54141 -0.00109 -0.00144 0.03576 0.03433 -0.50708 D69 -2.62602 -0.00078 -0.00126 0.02724 0.02595 -2.60007 D70 -0.42620 0.00045 -0.00039 0.04646 0.04607 -0.38013 D71 -2.58960 -0.00032 -0.00111 0.05448 0.05336 -2.53624 D72 1.60898 -0.00001 -0.00094 0.04595 0.04498 1.65396 D73 -2.52647 -0.00042 -0.00070 0.03570 0.03506 -2.49141 D74 1.59331 -0.00119 -0.00142 0.04372 0.04234 1.63566 D75 -0.49130 -0.00088 -0.00125 0.03519 0.03397 -0.45733 D76 0.99076 -0.00024 0.00017 0.00763 0.00778 0.99854 D77 -3.12779 -0.00009 0.00040 0.00982 0.01020 -3.11760 D78 -1.07845 0.00050 0.00009 0.01706 0.01714 -1.06131 D79 -1.14040 -0.00006 -0.00008 0.01024 0.01015 -1.13025 D80 1.02423 0.00010 0.00014 0.01243 0.01257 1.03680 D81 3.07358 0.00069 -0.00017 0.01967 0.01951 3.09308 D82 3.12161 -0.00041 -0.00003 0.00733 0.00729 3.12890 D83 -0.99695 -0.00025 0.00020 0.00952 0.00971 -0.98724 D84 1.05240 0.00034 -0.00011 0.01676 0.01665 1.06905 D85 1.47421 -0.00837 -0.00434 -0.00612 -0.01046 1.46376 D86 -2.72848 -0.00821 -0.00447 -0.00618 -0.01065 -2.73914 D87 -0.58589 -0.00606 -0.00409 -0.00337 -0.00747 -0.59336 D88 -3.10672 -0.00000 0.00100 -0.05906 -0.05808 3.11839 D89 1.15645 -0.00047 0.00125 -0.06177 -0.06053 1.09592 D90 1.00943 0.00021 0.00080 -0.05960 -0.05877 0.95065 D91 -1.01059 -0.00026 0.00105 -0.06230 -0.06123 -1.07182 D92 -1.05442 0.00005 0.00105 -0.06490 -0.06386 -1.11828 D93 -3.07443 -0.00042 0.00130 -0.06760 -0.06631 -3.14075 D94 1.04038 -0.00021 0.00040 0.02013 0.02040 1.06078 D95 -1.19864 0.00024 0.00063 0.02281 0.02336 -1.17528 D96 3.06444 0.00017 0.00023 0.02121 0.02137 3.08581 D97 1.17362 -0.00020 0.00067 -0.01942 -0.01886 1.15476 D98 -2.88968 -0.00030 0.00023 -0.02895 -0.02876 -2.91844 D99 -0.86495 0.00031 0.00048 -0.02636 -0.02592 -0.89087 D100 -2.92695 -0.00219 0.00088 -0.02778 -0.02698 -2.95393 D101 -0.70707 -0.00228 0.00045 -0.03731 -0.03688 -0.74395 D102 1.31766 -0.00168 0.00070 -0.03472 -0.03404 1.28362 D103 -0.84209 -0.00060 0.00117 -0.02775 -0.02660 -0.86868 D104 1.37779 -0.00069 0.00073 -0.03728 -0.03650 1.34130 D105 -2.88066 -0.00009 0.00099 -0.03469 -0.03366 -2.91432 D106 2.57307 -0.00058 0.00161 -0.00538 -0.00384 2.56923 D107 0.42997 -0.00055 0.00140 -0.00414 -0.00268 0.42730 D108 -1.64893 -0.00116 0.00130 0.00353 0.00484 -1.64409 D109 0.96434 -0.00180 -0.00011 0.00351 0.00341 0.96775 D110 -1.14174 -0.00027 -0.00027 0.00145 0.00120 -1.14054 D111 3.10335 -0.00312 -0.00021 -0.00442 -0.00462 3.09873 D112 -1.10659 -0.00126 0.00028 -0.00625 -0.00600 -1.11259 D113 1.03934 0.00010 -0.00013 0.00685 0.00674 1.04608 D114 -3.13325 -0.00064 0.00036 -0.00636 -0.00599 -3.13924 D115 1.02555 -0.00069 -0.00010 -0.00485 -0.00499 1.02056 D116 -3.11170 0.00068 -0.00051 0.00825 0.00775 -3.10396 D117 -1.00111 -0.00006 -0.00002 -0.00497 -0.00498 -1.00609 D118 3.00554 -0.00135 -0.00018 -0.00145 -0.00166 3.00387 D119 -1.13171 0.00002 -0.00059 0.01165 0.01107 -1.12064 D120 0.97888 -0.00072 -0.00010 -0.00156 -0.00165 0.97723 D121 -0.20894 0.00018 -0.00004 0.01514 0.01510 -0.19384 D122 1.86832 0.00009 0.00020 0.02149 0.02169 1.89002 D123 -2.27718 0.00018 0.00018 0.01976 0.01995 -2.25722 D124 2.03594 -0.00006 -0.00020 0.01327 0.01306 2.04899 D125 -2.16998 -0.00014 0.00004 0.01962 0.01965 -2.15033 D126 -0.03230 -0.00005 0.00002 0.01789 0.01791 -0.01439 D127 -2.19269 0.00018 -0.00004 0.01927 0.01923 -2.17346 D128 -0.11543 0.00009 0.00020 0.02562 0.02583 -0.08960 D129 2.02226 0.00018 0.00018 0.02389 0.02409 2.04635 D130 -1.05370 0.00026 -0.00000 0.03531 0.03525 -1.01844 D131 1.08266 0.00028 -0.00002 0.03204 0.03197 1.11463 D132 3.12206 0.00011 -0.00006 0.03096 0.03084 -3.13029 D133 2.99720 0.00018 0.00028 0.04153 0.04187 3.03907 D134 -1.14963 0.00020 0.00026 0.03827 0.03859 -1.11103 D135 0.88977 0.00003 0.00022 0.03718 0.03746 0.92723 D136 0.93496 -0.00007 0.00034 0.03389 0.03423 0.96919 D137 3.07132 -0.00004 0.00033 0.03062 0.03095 3.10226 D138 -1.17247 -0.00022 0.00028 0.02954 0.02981 -1.14266 D139 -0.82058 0.00033 -0.00046 -0.01353 -0.01392 -0.83450 D140 -2.96701 0.00032 -0.00053 -0.01716 -0.01765 -2.98466 D141 1.26101 0.00031 -0.00055 -0.01499 -0.01551 1.24550 D142 -2.97070 -0.00001 -0.00008 -0.00120 -0.00126 -2.97196 D143 1.16605 -0.00001 -0.00016 -0.00483 -0.00499 1.16106 D144 -0.88911 -0.00003 -0.00018 -0.00266 -0.00285 -0.89196 D145 1.22597 -0.00038 -0.00020 -0.00756 -0.00774 1.21823 D146 -0.92046 -0.00039 -0.00027 -0.01119 -0.01148 -0.93193 D147 -2.97562 -0.00040 -0.00029 -0.00902 -0.00933 -2.98495 D148 2.92459 -0.00027 0.00130 -0.00130 0.00002 2.92461 D149 -1.33333 -0.00001 0.00113 0.00338 0.00452 -1.32881 D150 -1.21079 -0.00057 0.00068 -0.01183 -0.01116 -1.22196 D151 0.81447 -0.00031 0.00051 -0.00715 -0.00666 0.80781 D152 0.88315 -0.00041 0.00088 -0.00434 -0.00346 0.87969 D153 2.90841 -0.00015 0.00071 0.00034 0.00105 2.90945 D154 1.14234 -0.00121 0.00002 -0.01147 -0.01151 1.13082 D155 -2.97508 0.00017 -0.00016 -0.01483 -0.01499 -2.99008 D156 -0.93738 -0.00027 -0.00035 -0.01196 -0.01231 -0.94969 D157 -0.99098 0.00019 0.00003 0.01951 0.01957 -0.97141 D158 -3.13086 0.00029 -0.00021 0.02811 0.02791 -3.10294 D159 1.07834 0.00021 -0.00004 0.02774 0.02773 1.10607 D160 -3.13439 0.00018 0.00027 0.00534 0.00560 -3.12878 D161 1.00892 0.00028 0.00002 0.01394 0.01395 1.02286 D162 -1.06507 0.00020 0.00020 0.01357 0.01377 -1.05131 D163 1.01355 -0.00018 -0.00011 0.01582 0.01572 1.02927 D164 -1.12633 -0.00008 -0.00036 0.02442 0.02406 -1.10227 D165 3.08287 -0.00016 -0.00018 0.02405 0.02388 3.10674 D166 -2.90012 -0.00007 -0.00144 -0.02045 -0.02187 -2.92200 D167 -0.78321 -0.00013 -0.00178 -0.00382 -0.00562 -0.78883 D168 1.32280 0.00037 -0.00165 -0.00898 -0.01063 1.31217 D169 1.10432 0.00025 -0.00015 0.00239 0.00228 1.10661 D170 -3.07179 -0.00016 -0.00005 0.00676 0.00666 -3.06514 D171 -1.03226 0.00003 -0.00014 0.00281 0.00268 -1.02958 D172 2.89140 -0.00021 0.00006 -0.01109 -0.01103 2.88037 D173 0.76373 0.00040 0.00014 -0.00658 -0.00645 0.75728 D174 -1.32455 0.00030 0.00012 -0.00399 -0.00387 -1.32842 D175 -1.01119 0.00085 0.00026 0.02768 0.02801 -0.98318 D176 -3.06964 0.00006 0.00017 0.01707 0.01728 -3.05236 D177 1.06262 0.00055 0.00029 0.02431 0.02459 1.08721 D178 -3.07789 0.00039 0.00109 0.02075 0.02189 -3.05600 D179 1.14685 -0.00041 0.00100 0.01014 0.01116 1.15801 D180 -1.00408 0.00008 0.00112 0.01738 0.01847 -0.98561 D181 1.06449 -0.00002 0.00055 0.02957 0.03013 1.09463 D182 -0.99396 -0.00082 0.00045 0.01896 0.01941 -0.97455 D183 3.13830 -0.00033 0.00058 0.02620 0.02671 -3.11817 D184 1.10373 -0.00245 0.00351 -0.08530 -0.08178 1.02196 D185 -3.13759 -0.00081 0.00323 -0.06951 -0.06626 3.07933 D186 -1.09841 0.00023 0.00294 -0.05707 -0.05406 -1.15247 D187 -3.09210 -0.00259 0.00276 -0.07892 -0.07622 3.11487 D188 -1.05024 -0.00095 0.00248 -0.06313 -0.06070 -1.11094 D189 0.98894 0.00010 0.00219 -0.05069 -0.04850 0.94044 D190 -0.94173 -0.00215 0.00351 -0.08846 -0.08498 -1.02671 D191 1.10013 -0.00050 0.00322 -0.07267 -0.06946 1.03066 D192 3.13931 0.00054 0.00294 -0.06024 -0.05726 3.08205 D193 0.98129 0.00011 0.00008 -0.03083 -0.03082 0.95047 D194 3.10880 0.00038 0.00023 -0.02479 -0.02456 3.08424 D195 -1.10629 0.00089 0.00024 -0.02416 -0.02393 -1.13022 D196 3.09013 -0.00121 0.00033 -0.04769 -0.04741 3.04272 D197 -1.06554 -0.00094 0.00049 -0.04165 -0.04116 -1.10670 D198 1.00255 -0.00042 0.00049 -0.04102 -0.04053 0.96202 D199 -1.07127 -0.00087 0.00024 -0.04403 -0.04382 -1.11509 D200 1.05624 -0.00061 0.00039 -0.03798 -0.03756 1.01867 D201 3.12433 -0.00009 0.00039 -0.03735 -0.03693 3.08740 D202 2.93642 0.00066 -0.00431 0.01123 0.00690 2.94332 D203 0.80583 0.00136 -0.00466 0.01594 0.01130 0.81712 D204 -1.30366 0.00135 -0.00457 0.01411 0.00954 -1.29412 D205 -1.67202 0.00132 -0.00224 0.00941 0.00711 -1.66490 D206 2.53447 0.00036 -0.00241 -0.00626 -0.00859 2.52588 D207 0.47975 0.00015 -0.00247 -0.00349 -0.00597 0.47378 D208 -1.27077 -0.00103 0.00229 0.08645 0.08916 -1.18161 D209 2.95721 0.00018 0.00194 0.14755 0.14902 3.10623 D210 2.97628 -0.00215 0.00243 0.07396 0.07680 3.05308 D211 0.92107 -0.00094 0.00208 0.13505 0.13666 1.05773 D212 0.87902 -0.00082 0.00218 0.07944 0.08212 0.96114 D213 -1.17619 0.00039 0.00183 0.14054 0.14198 -1.03420 Item Value Threshold Converged? Maximum Force 0.015361 0.002500 NO RMS Force 0.001584 0.001667 YES Maximum Displacement 0.583154 0.010000 NO RMS Displacement 0.058766 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891292 1.376149 -0.057552 2 6 0 -0.472799 0.686175 0.058138 3 8 0 1.821426 0.448668 -0.651419 4 6 0 0.867585 2.620261 -0.951386 5 6 0 -1.629260 1.644528 0.401543 6 8 0 -0.391730 -0.314693 1.065040 7 6 0 2.675143 -0.200283 0.220159 8 6 0 -0.232477 3.564210 -0.458592 9 7 0 2.159014 3.308314 -1.044598 10 8 0 -2.892563 0.958469 0.424391 11 6 0 -1.635469 2.920388 -0.461863 12 8 0 3.746705 0.725269 0.490635 13 6 0 3.245420 -1.486289 -0.453383 14 6 0 -3.441317 0.411274 -0.737703 15 7 0 -2.713045 3.810961 -0.024957 16 6 0 4.959948 0.193683 1.003718 17 6 0 4.600509 -1.163631 -1.097520 18 8 0 2.361383 -2.037496 -1.400037 19 8 0 -2.922002 -0.888270 -1.019637 20 6 0 -4.968387 0.267578 -0.581086 21 6 0 5.599702 -0.826047 0.011258 22 6 0 4.821692 -0.372354 2.419243 23 7 0 4.978988 -2.275246 -1.978430 24 6 0 -3.079168 -1.824655 0.062296 25 6 0 -5.263315 -0.724743 0.542779 26 8 0 -5.582978 1.514493 -0.347188 27 8 0 6.774674 -0.330163 -0.625341 28 8 0 4.363162 0.665813 3.264829 29 6 0 -4.575626 -2.063982 0.282900 30 6 0 -2.285792 -3.066584 -0.324996 31 8 0 -6.677180 -0.873466 0.626273 32 8 0 -4.845348 -2.898399 1.423217 33 7 0 -0.880904 -2.704989 -0.543278 34 1 0 1.244695 1.658053 0.943368 35 1 0 -0.679022 0.246615 -0.926915 36 1 0 0.613242 2.285646 -1.967929 37 1 0 -1.504231 1.934559 1.452392 38 1 0 -0.366904 -1.195247 0.615904 39 1 0 2.158409 -0.434614 1.158820 40 1 0 0.002924 3.899358 0.565624 41 1 0 -0.240886 4.464353 -1.085354 42 1 0 2.874511 2.597285 -1.204493 43 1 0 2.385936 3.703040 -0.129663 44 1 0 -1.868910 2.640417 -1.498400 45 1 0 3.419958 -2.224168 0.355579 46 1 0 -3.207695 1.007548 -1.626186 47 1 0 -2.695244 4.661423 -0.587116 48 1 0 -2.546717 4.105442 0.938361 49 1 0 5.621374 1.065176 1.067710 50 1 0 4.484918 -0.277270 -1.729899 51 1 0 2.959073 -2.423716 -2.075377 52 1 0 -5.328393 -0.169427 -1.528605 53 1 0 5.840077 -1.762569 0.549310 54 1 0 4.132228 -1.231702 2.425985 55 1 0 5.810575 -0.750100 2.737996 56 1 0 5.761682 -1.993064 -2.565340 57 1 0 5.311669 -3.065040 -1.422114 58 1 0 -2.639832 -1.401548 0.971323 59 1 0 -4.869713 -0.298656 1.477352 60 1 0 -6.489332 1.309971 -0.062919 61 1 0 7.448197 -0.174794 0.054482 62 1 0 4.049479 0.270166 4.090869 63 1 0 -5.012631 -2.511400 -0.621874 64 1 0 -2.337913 -3.771172 0.514701 65 1 0 -2.748002 -3.546628 -1.205669 66 1 0 -6.812645 -1.636915 1.213883 67 1 0 -4.947004 -3.809962 1.115416 68 1 0 -0.824768 -2.118507 -1.374596 69 1 0 -0.317964 -3.521688 -0.771583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2198198 0.0661982 0.0576679 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4064.2588877669 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.91834682 A.U. after 12 cycles Convg = 0.3345D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017602891 RMS 0.001664422 Step number 55 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.77D-01 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00129 0.00171 0.00281 0.00343 0.00454 Eigenvalues --- 0.00493 0.00513 0.00541 0.00672 0.00695 Eigenvalues --- 0.00730 0.00772 0.00812 0.00988 0.01105 Eigenvalues --- 0.01120 0.01265 0.01286 0.01301 0.01362 Eigenvalues --- 0.01442 0.01583 0.01852 0.01898 0.02084 Eigenvalues --- 0.02641 0.02994 0.03048 0.03208 0.03436 Eigenvalues --- 0.03691 0.03809 0.04008 0.04179 0.04264 Eigenvalues --- 0.04334 0.04395 0.04449 0.04454 0.04541 Eigenvalues --- 0.04613 0.04711 0.04718 0.04741 0.04810 Eigenvalues --- 0.04859 0.04912 0.04948 0.04954 0.05113 Eigenvalues --- 0.05186 0.05221 0.05269 0.05309 0.05384 Eigenvalues --- 0.05455 0.05585 0.05672 0.05736 0.05754 Eigenvalues --- 0.05878 0.05931 0.05994 0.06261 0.06368 Eigenvalues --- 0.06565 0.06673 0.06725 0.06800 0.06934 Eigenvalues --- 0.07081 0.07249 0.07323 0.07518 0.07837 Eigenvalues --- 0.08368 0.08485 0.08741 0.09129 0.09236 Eigenvalues --- 0.09410 0.10036 0.10357 0.10671 0.11041 Eigenvalues --- 0.11140 0.11750 0.12420 0.12541 0.12818 Eigenvalues --- 0.13649 0.13779 0.14868 0.15444 0.15720 Eigenvalues --- 0.15862 0.15947 0.15972 0.15995 0.16015 Eigenvalues --- 0.16029 0.16036 0.16076 0.16097 0.16191 Eigenvalues --- 0.16229 0.16312 0.16404 0.16502 0.16745 Eigenvalues --- 0.17067 0.17582 0.17813 0.18156 0.18853 Eigenvalues --- 0.19172 0.19544 0.19799 0.20256 0.20512 Eigenvalues --- 0.20995 0.21389 0.21618 0.22402 0.22863 Eigenvalues --- 0.25074 0.25527 0.25833 0.26033 0.26754 Eigenvalues --- 0.26873 0.26992 0.27178 0.27253 0.27337 Eigenvalues --- 0.27612 0.27846 0.28330 0.28376 0.29044 Eigenvalues --- 0.31510 0.31843 0.32995 0.34038 0.34113 Eigenvalues --- 0.34196 0.34210 0.34288 0.34308 0.34341 Eigenvalues --- 0.34362 0.34386 0.34420 0.34427 0.34461 Eigenvalues --- 0.34470 0.34560 0.34585 0.34667 0.34702 Eigenvalues --- 0.34794 0.35033 0.35238 0.35373 0.35572 Eigenvalues --- 0.36020 0.36075 0.36657 0.37397 0.37739 Eigenvalues --- 0.38038 0.39126 0.39559 0.39914 0.40678 Eigenvalues --- 0.41180 0.41420 0.41826 0.41981 0.42702 Eigenvalues --- 0.43611 0.43916 0.43966 0.44017 0.44060 Eigenvalues --- 0.44107 0.44170 0.44198 0.44280 0.48636 Eigenvalues --- 0.50529 0.51317 0.51451 0.51474 0.51560 Eigenvalues --- 0.51776 0.53371 0.55164 0.66322 1.08285 Eigenvalues --- 5.032821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.918 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.03068559 RMS(Int)= 0.00057568 Iteration 2 RMS(Cart)= 0.00070806 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89701 -0.00032 0.00000 -0.00527 -0.00527 2.89174 R2 2.72412 -0.00075 0.00000 0.00022 0.00022 2.72434 R3 2.89524 0.00177 0.00000 0.00146 0.00146 2.89670 R4 2.07543 0.00011 0.00000 0.00044 0.00044 2.07588 R5 2.91151 0.00192 0.00000 0.00161 0.00161 2.91311 R6 2.68724 0.00114 0.00000 -0.00300 -0.00300 2.68424 R7 2.07532 -0.00067 0.00000 0.00233 0.00233 2.07765 R8 2.61139 0.00135 0.00000 -0.00011 -0.00011 2.61128 R9 2.89321 0.00006 0.00000 0.00103 0.00103 2.89424 R10 2.77082 -0.00027 0.00000 -0.00019 -0.00019 2.77062 R11 2.07871 0.00012 0.00000 -0.00048 -0.00048 2.07824 R12 2.71696 -0.00337 0.00000 0.00103 0.00103 2.71799 R13 2.91124 0.00127 0.00000 0.00046 0.00046 2.91170 R14 2.07357 0.00060 0.00000 0.00010 0.00010 2.07367 R15 1.86855 -0.00124 0.00000 0.00140 0.00140 1.86995 R16 2.72412 0.00029 0.00000 0.00076 0.00076 2.72489 R17 2.94742 -0.00184 0.00000 -0.00217 -0.00217 2.94525 R18 2.07269 -0.00057 0.00000 0.00017 0.00017 2.07285 R19 2.91711 0.00023 0.00000 0.00036 0.00037 2.91747 R20 2.08449 -0.00012 0.00000 -0.00008 -0.00008 2.08442 R21 2.07281 -0.00009 0.00000 -0.00016 -0.00016 2.07265 R22 1.92999 -0.00058 0.00000 -0.00034 -0.00034 1.92964 R23 1.93123 -0.00021 0.00000 -0.00018 -0.00018 1.93105 R24 2.63955 -0.00569 0.00000 -0.00036 -0.00036 2.63918 R25 2.76777 -0.00053 0.00000 0.00014 0.00014 2.76792 R26 2.07637 0.00036 0.00000 0.00044 0.00044 2.07680 R27 2.68434 0.00057 0.00000 -0.00060 -0.00060 2.68374 R28 2.90015 0.00211 0.00000 0.00168 0.00168 2.90183 R29 2.66009 0.00100 0.00000 0.00020 0.00020 2.66029 R30 2.09525 -0.00022 0.00000 -0.00017 -0.00017 2.09508 R31 2.69774 0.00092 0.00000 -0.00102 -0.00102 2.69672 R32 2.91356 -0.00274 0.00000 -0.00277 -0.00275 2.91081 R33 2.06968 -0.00054 0.00000 -0.00186 -0.00186 2.06782 R34 1.92680 -0.00023 0.00000 -0.00007 -0.00007 1.92674 R35 1.92934 -0.00048 0.00000 -0.00027 -0.00027 1.92907 R36 2.94828 0.00015 0.00000 -0.00059 -0.00059 2.94769 R37 2.89271 0.00056 0.00000 -0.00061 -0.00061 2.89211 R38 2.07102 -0.00005 0.00000 -0.00014 -0.00014 2.07088 R39 2.89180 0.00030 0.00000 0.00017 0.00017 2.89197 R40 2.77406 -0.00043 0.00000 0.00012 0.00012 2.77418 R41 2.06914 -0.00024 0.00000 0.00015 0.00015 2.06930 R42 1.85394 -0.00031 0.00000 0.00017 0.00017 1.85411 R43 2.72022 -0.00076 0.00000 -0.00082 -0.00081 2.71941 R44 2.88748 0.00035 0.00000 -0.00050 -0.00050 2.88698 R45 2.66393 -0.00015 0.00000 0.00202 0.00202 2.66595 R46 2.08588 -0.00028 0.00000 -0.00089 -0.00089 2.08499 R47 2.69359 0.00028 0.00000 0.00040 0.00040 2.69399 R48 2.09099 -0.00011 0.00000 0.00004 0.00004 2.09103 R49 2.67452 0.00059 0.00000 0.00018 0.00018 2.67469 R50 2.08203 -0.00022 0.00000 0.00048 0.00048 2.08251 R51 2.08914 -0.00031 0.00000 -0.00023 -0.00023 2.08891 R52 1.92409 -0.00024 0.00000 -0.00025 -0.00025 1.92384 R53 1.93080 -0.00035 0.00000 -0.00021 -0.00021 1.93059 R54 2.89402 0.00167 0.00000 0.00332 0.00331 2.89732 R55 2.87948 -0.00117 0.00000 0.00035 0.00035 2.87983 R56 2.06868 -0.00001 0.00000 0.00068 0.00068 2.06936 R57 2.88702 0.00055 0.00000 0.00149 0.00148 2.88850 R58 2.69119 0.00116 0.00000 -0.00096 -0.00096 2.69023 R59 2.07861 -0.00011 0.00000 0.00045 0.00045 2.07907 R60 1.83616 0.00018 0.00000 -0.00024 -0.00024 1.83592 R61 1.83209 0.00025 0.00000 0.00012 0.00012 1.83221 R62 1.82950 0.00035 0.00000 0.00005 0.00005 1.82955 R63 2.71840 -0.00104 0.00000 -0.00125 -0.00125 2.71714 R64 2.07850 0.00029 0.00000 0.00023 0.00023 2.07874 R65 2.77224 0.00377 0.00000 0.00505 0.00505 2.77729 R66 2.07376 -0.00074 0.00000 -0.00038 -0.00038 2.07338 R67 2.08698 -0.00009 0.00000 -0.00122 -0.00122 2.08576 R68 1.83847 -0.00055 0.00000 0.00079 0.00079 1.83927 R69 1.82828 0.00040 0.00000 0.00005 0.00005 1.82833 R70 1.92548 0.00054 0.00000 -0.00005 -0.00005 1.92544 R71 1.92346 0.00049 0.00000 0.00057 0.00057 1.92403 A1 1.89193 -0.00370 0.00000 -0.00291 -0.00290 1.88903 A2 1.97766 0.00123 0.00000 -0.00240 -0.00242 1.97524 A3 1.91035 0.00017 0.00000 0.00165 0.00165 1.91201 A4 1.86722 0.00261 0.00000 0.00227 0.00227 1.86948 A5 1.91025 0.00061 0.00000 0.00268 0.00268 1.91293 A6 1.90524 -0.00089 0.00000 -0.00112 -0.00111 1.90412 A7 1.98751 -0.00190 0.00000 -0.00158 -0.00159 1.98591 A8 1.89598 0.00243 0.00000 -0.00699 -0.00698 1.88900 A9 1.85411 0.00119 0.00000 -0.00059 -0.00058 1.85353 A10 1.89945 0.00089 0.00000 0.00438 0.00437 1.90382 A11 1.88382 0.00005 0.00000 0.00254 0.00254 1.88636 A12 1.94347 -0.00283 0.00000 0.00229 0.00227 1.94575 A13 2.02743 0.00118 0.00000 0.00098 0.00098 2.02841 A14 1.90074 0.00075 0.00000 0.00183 0.00183 1.90257 A15 1.98724 0.00084 0.00000 0.00015 0.00015 1.98739 A16 1.87099 -0.00045 0.00000 -0.00077 -0.00077 1.87022 A17 1.94334 -0.00111 0.00000 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-0.00026 0.00000 -0.00172 -0.00172 1.15934 D144 -0.89196 -0.00039 0.00000 -0.00211 -0.00211 -0.89407 D145 1.21823 -0.00023 0.00000 0.00147 0.00147 1.21970 D146 -0.93193 -0.00020 0.00000 0.00245 0.00245 -0.92948 D147 -2.98495 -0.00032 0.00000 0.00206 0.00206 -2.98290 D148 2.92461 -0.00049 0.00000 -0.00585 -0.00585 2.91876 D149 -1.32881 -0.00032 0.00000 -0.00483 -0.00483 -1.33364 D150 -1.22196 0.00002 0.00000 -0.00019 -0.00020 -1.22215 D151 0.80781 0.00019 0.00000 0.00083 0.00083 0.80864 D152 0.87969 -0.00018 0.00000 -0.00371 -0.00371 0.87598 D153 2.90945 -0.00001 0.00000 -0.00268 -0.00268 2.90677 D154 1.13082 0.00105 0.00000 -0.00047 -0.00046 1.13036 D155 -2.99008 0.00599 0.00000 -0.00075 -0.00075 -2.99082 D156 -0.94969 0.00218 0.00000 -0.00240 -0.00240 -0.95209 D157 -0.97141 0.00175 0.00000 0.00730 0.00728 -0.96412 D158 -3.10294 0.00073 0.00000 0.00530 0.00528 -3.09766 D159 1.10607 0.00073 0.00000 0.00432 0.00430 1.11037 D160 -3.12878 0.00168 0.00000 0.01501 0.01501 -3.11377 D161 1.02286 0.00066 0.00000 0.01301 0.01301 1.03587 D162 -1.05131 0.00067 0.00000 0.01203 0.01203 -1.03928 D163 1.02927 0.00099 0.00000 0.01154 0.01153 1.04080 D164 -1.10227 -0.00003 0.00000 0.00954 0.00953 -1.09274 D165 3.10674 -0.00002 0.00000 0.00855 0.00855 3.11529 D166 -2.92200 -0.00000 0.00000 0.02847 0.02848 -2.89352 D167 -0.78883 -0.00028 0.00000 0.02142 0.02141 -0.76742 D168 1.31217 0.00038 0.00000 0.02433 0.02433 1.33650 D169 1.10661 0.00024 0.00000 0.00273 0.00273 1.10933 D170 -3.06514 -0.00020 0.00000 0.00181 0.00181 -3.06332 D171 -1.02958 -0.00000 0.00000 0.00283 0.00283 -1.02675 D172 2.88037 0.00027 0.00000 0.00847 0.00847 2.88884 D173 0.75728 0.00029 0.00000 0.00838 0.00838 0.76566 D174 -1.32842 0.00015 0.00000 0.00783 0.00783 -1.32060 D175 -0.98318 -0.00235 0.00000 0.00639 0.00638 -0.97680 D176 -3.05236 -0.00091 0.00000 0.00840 0.00839 -3.04396 D177 1.08721 -0.00100 0.00000 0.00889 0.00888 1.09609 D178 -3.05600 -0.00209 0.00000 0.00767 0.00768 -3.04832 D179 1.15801 -0.00064 0.00000 0.00969 0.00969 1.16769 D180 -0.98561 -0.00074 0.00000 0.01018 0.01018 -0.97543 D181 1.09463 -0.00152 0.00000 0.00701 0.00700 1.10163 D182 -0.97455 -0.00007 0.00000 0.00902 0.00901 -0.96554 D183 -3.11817 -0.00017 0.00000 0.00951 0.00950 -3.10866 D184 1.02196 0.00074 0.00000 0.01856 0.01857 1.04053 D185 3.07933 -0.00070 0.00000 0.02295 0.02295 3.10229 D186 -1.15247 -0.00017 0.00000 0.01963 0.01964 -1.13283 D187 3.11487 0.00150 0.00000 0.01282 0.01282 3.12769 D188 -1.11094 0.00006 0.00000 0.01721 0.01720 -1.09374 D189 0.94044 0.00058 0.00000 0.01389 0.01388 0.95433 D190 -1.02671 0.00158 0.00000 0.01710 0.01710 -1.00961 D191 1.03066 0.00014 0.00000 0.02149 0.02148 1.05215 D192 3.08205 0.00066 0.00000 0.01817 0.01817 3.10021 D193 0.95047 0.00054 0.00000 -0.00500 -0.00502 0.94546 D194 3.08424 -0.00037 0.00000 -0.00334 -0.00336 3.08088 D195 -1.13022 -0.00010 0.00000 -0.00639 -0.00640 -1.13662 D196 3.04272 0.00099 0.00000 -0.00036 -0.00038 3.04234 D197 -1.10670 0.00008 0.00000 0.00129 0.00128 -1.10542 D198 0.96202 0.00035 0.00000 -0.00176 -0.00176 0.96026 D199 -1.11509 0.00045 0.00000 -0.00389 -0.00390 -1.11899 D200 1.01867 -0.00045 0.00000 -0.00224 -0.00224 1.01643 D201 3.08740 -0.00019 0.00000 -0.00528 -0.00528 3.08211 D202 2.94332 0.00155 0.00000 0.01056 0.01056 2.95388 D203 0.81712 0.00045 0.00000 0.00488 0.00488 0.82201 D204 -1.29412 0.00180 0.00000 0.01090 0.01090 -1.28322 D205 -1.66490 0.00003 0.00000 0.01882 0.01881 -1.64609 D206 2.52588 0.00167 0.00000 0.01513 0.01514 2.54101 D207 0.47378 0.00037 0.00000 0.01780 0.01780 0.49158 D208 -1.18161 0.00012 0.00000 -0.07326 -0.07325 -1.25486 D209 3.10623 -0.00226 0.00000 -0.08593 -0.08593 3.02030 D210 3.05308 0.00129 0.00000 -0.07384 -0.07384 2.97924 D211 1.05773 -0.00109 0.00000 -0.08651 -0.08652 0.97122 D212 0.96114 0.00006 0.00000 -0.07246 -0.07246 0.88868 D213 -1.03420 -0.00233 0.00000 -0.08513 -0.08514 -1.11934 Item Value Threshold Converged? Maximum Force 0.017603 0.002500 NO RMS Force 0.001664 0.001667 YES Maximum Displacement 0.303552 0.010000 NO RMS Displacement 0.030788 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876804 1.368812 -0.045833 2 6 0 -0.486213 0.680956 0.057546 3 8 0 1.805182 0.442675 -0.644806 4 6 0 0.855081 2.620909 -0.929837 5 6 0 -1.640079 1.638221 0.416189 6 8 0 -0.398493 -0.332502 1.048937 7 6 0 2.665202 -0.205523 0.221019 8 6 0 -0.244240 3.563999 -0.432074 9 7 0 2.147252 3.308154 -1.016925 10 8 0 -2.902799 0.949629 0.424832 11 6 0 -1.647813 2.920992 -0.437347 12 8 0 3.732663 0.725382 0.491491 13 6 0 3.236278 -1.484873 -0.461804 14 6 0 -3.426292 0.403850 -0.749287 15 7 0 -2.725252 3.809412 0.004506 16 6 0 4.952561 0.199501 0.993674 17 6 0 4.586759 -1.149487 -1.111219 18 8 0 2.347780 -2.037023 -1.403877 19 8 0 -2.895768 -0.894934 -1.010357 20 6 0 -4.953941 0.258401 -0.616007 21 6 0 5.592750 -0.809086 -0.009343 22 6 0 4.825240 -0.379531 2.404612 23 7 0 4.971046 -2.251073 -2.002258 24 6 0 -3.054913 -1.820930 0.079628 25 6 0 -5.258566 -0.725513 0.512294 26 8 0 -5.567993 1.509883 -0.399276 27 8 0 6.757266 -0.298294 -0.653795 28 8 0 4.367312 0.648096 3.263451 29 6 0 -4.555092 -2.063093 0.283367 30 6 0 -2.250229 -3.062233 -0.286495 31 8 0 -6.671412 -0.887891 0.576782 32 8 0 -4.839740 -2.877107 1.433920 33 7 0 -0.838209 -2.699727 -0.472890 34 1 0 1.226842 1.643891 0.958419 35 1 0 -0.691477 0.256102 -0.935501 36 1 0 0.601401 2.294206 -1.948844 37 1 0 -1.511393 1.915443 1.470104 38 1 0 -0.426491 -1.212072 0.596445 39 1 0 2.154220 -0.447299 1.161045 40 1 0 -0.009025 3.894327 0.593705 41 1 0 -0.251322 4.466667 -1.055062 42 1 0 2.860175 2.596387 -1.183725 43 1 0 2.375836 3.691193 -0.097556 44 1 0 -1.880985 2.648741 -1.476243 45 1 0 3.418511 -2.225421 0.342885 46 1 0 -3.174583 1.000079 -1.631628 47 1 0 -2.702787 4.666412 -0.547398 48 1 0 -2.562695 4.091688 0.971963 49 1 0 5.608836 1.074633 1.059764 50 1 0 4.459589 -0.260804 -1.738237 51 1 0 2.941693 -2.415474 -2.087034 52 1 0 -5.303468 -0.186318 -1.563312 53 1 0 5.847099 -1.745907 0.521764 54 1 0 4.139996 -1.242594 2.406708 55 1 0 5.817994 -0.754929 2.713527 56 1 0 5.745291 -1.954916 -2.593250 57 1 0 5.317022 -3.041390 -1.455072 58 1 0 -2.624724 -1.387527 0.988614 59 1 0 -4.882631 -0.286617 1.448494 60 1 0 -6.471956 1.314540 -0.101695 61 1 0 7.436424 -0.141969 0.020267 62 1 0 4.067947 0.242826 4.090169 63 1 0 -4.975725 -2.529469 -0.619743 64 1 0 -2.325990 -3.765622 0.552145 65 1 0 -2.688915 -3.544600 -1.177064 66 1 0 -6.807632 -1.641153 1.177907 67 1 0 -4.916783 -3.797128 1.144609 68 1 0 -0.748707 -2.173709 -1.340902 69 1 0 -0.257215 -3.525136 -0.606216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2207127 0.0664855 0.0579139 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4070.1773443460 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.91914108 A.U. after 11 cycles Convg = 0.4640D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009834848 RMS 0.000962519 Step number 56 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.84D-01 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00128 0.00205 0.00282 0.00356 0.00459 Eigenvalues --- 0.00504 0.00518 0.00598 0.00682 0.00694 Eigenvalues --- 0.00759 0.00777 0.00868 0.01010 0.01092 Eigenvalues --- 0.01124 0.01280 0.01300 0.01343 0.01359 Eigenvalues --- 0.01447 0.01588 0.01865 0.01913 0.02095 Eigenvalues --- 0.02747 0.03007 0.03069 0.03208 0.03416 Eigenvalues --- 0.03688 0.03820 0.04074 0.04184 0.04273 Eigenvalues --- 0.04350 0.04389 0.04436 0.04453 0.04541 Eigenvalues --- 0.04610 0.04715 0.04720 0.04777 0.04866 Eigenvalues --- 0.04905 0.04936 0.04948 0.04975 0.05146 Eigenvalues --- 0.05198 0.05220 0.05272 0.05308 0.05380 Eigenvalues --- 0.05446 0.05608 0.05674 0.05746 0.05754 Eigenvalues --- 0.05878 0.05933 0.05986 0.06235 0.06377 Eigenvalues --- 0.06555 0.06673 0.06714 0.06778 0.06945 Eigenvalues --- 0.07128 0.07272 0.07318 0.07520 0.07901 Eigenvalues --- 0.08363 0.08488 0.08725 0.09134 0.09304 Eigenvalues --- 0.09536 0.10050 0.10346 0.10733 0.11077 Eigenvalues --- 0.11146 0.11665 0.12490 0.12646 0.12765 Eigenvalues --- 0.13708 0.13831 0.14875 0.15438 0.15581 Eigenvalues --- 0.15930 0.15974 0.15999 0.16009 0.16019 Eigenvalues --- 0.16030 0.16033 0.16084 0.16171 0.16219 Eigenvalues --- 0.16229 0.16308 0.16441 0.16528 0.16834 Eigenvalues --- 0.17203 0.17580 0.18016 0.18147 0.18903 Eigenvalues --- 0.19318 0.19545 0.19824 0.20258 0.20745 Eigenvalues --- 0.20997 0.21330 0.21702 0.22377 0.23566 Eigenvalues --- 0.25151 0.25519 0.25924 0.26082 0.26651 Eigenvalues --- 0.26872 0.27060 0.27157 0.27251 0.27402 Eigenvalues --- 0.27606 0.27912 0.28312 0.28346 0.29110 Eigenvalues --- 0.31461 0.31594 0.33122 0.33979 0.34102 Eigenvalues --- 0.34191 0.34196 0.34288 0.34317 0.34360 Eigenvalues --- 0.34366 0.34377 0.34418 0.34427 0.34451 Eigenvalues --- 0.34466 0.34558 0.34583 0.34673 0.34703 Eigenvalues --- 0.34763 0.35153 0.35317 0.35424 0.35681 Eigenvalues --- 0.36035 0.36359 0.36573 0.37139 0.37746 Eigenvalues --- 0.38020 0.38745 0.39563 0.40119 0.40743 Eigenvalues --- 0.41199 0.41400 0.41785 0.41981 0.42690 Eigenvalues --- 0.43800 0.43921 0.43963 0.44017 0.44061 Eigenvalues --- 0.44108 0.44195 0.44232 0.44597 0.47657 Eigenvalues --- 0.49813 0.51297 0.51424 0.51475 0.51571 Eigenvalues --- 0.51732 0.52422 0.54201 0.68143 1.11703 Eigenvalues --- 4.820231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.424 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06562 -0.19907 0.05088 0.11249 -0.02991 Cosine: 0.966 > 0.670 Length: 1.080 GDIIS step was calculated using 5 of the last 56 vectors. Iteration 1 RMS(Cart)= 0.05213600 RMS(Int)= 0.00069141 Iteration 2 RMS(Cart)= 0.00126127 RMS(Int)= 0.00003750 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00003750 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89174 0.00081 -0.00119 -0.00658 -0.00775 2.88399 R2 2.72434 -0.00100 0.00055 0.00009 0.00065 2.72499 R3 2.89670 0.00130 0.00061 0.00057 0.00118 2.89787 R4 2.07588 -0.00005 0.00004 0.00007 0.00011 2.07599 R5 2.91311 0.00214 0.00074 0.00092 0.00167 2.91478 R6 2.68424 0.00123 -0.00033 -0.00383 -0.00416 2.68008 R7 2.07765 -0.00144 0.00000 0.00165 0.00166 2.07931 R8 2.61128 0.00112 0.00052 0.00197 0.00249 2.61377 R9 2.89424 -0.00056 -0.00025 0.00128 0.00102 2.89526 R10 2.77062 0.00003 -0.00031 0.00061 0.00031 2.77093 R11 2.07824 0.00029 0.00000 -0.00027 -0.00027 2.07797 R12 2.71799 -0.00064 0.00146 0.00009 0.00155 2.71954 R13 2.91170 0.00124 0.00073 -0.00025 0.00049 2.91219 R14 2.07367 0.00039 -0.00025 -0.00063 -0.00088 2.07279 R15 1.86995 0.00008 0.00069 0.00078 0.00147 1.87142 R16 2.72489 0.00034 0.00093 -0.00054 0.00034 2.72523 R17 2.94525 -0.00106 -0.00095 -0.00268 -0.00369 2.94157 R18 2.07285 -0.00069 0.00005 0.00020 0.00025 2.07311 R19 2.91747 0.00049 0.00024 0.00030 0.00053 2.91801 R20 2.08442 -0.00008 -0.00005 -0.00006 -0.00012 2.08430 R21 2.07265 -0.00004 0.00004 -0.00021 -0.00017 2.07248 R22 1.92964 -0.00036 -0.00021 -0.00003 -0.00025 1.92940 R23 1.93105 -0.00008 -0.00004 -0.00003 -0.00006 1.93098 R24 2.63918 -0.00191 -0.00086 0.00133 0.00047 2.63965 R25 2.76792 -0.00056 -0.00043 -0.00121 -0.00164 2.76627 R26 2.07680 0.00019 -0.00013 -0.00000 -0.00013 2.07667 R27 2.68374 0.00070 0.00044 -0.00054 -0.00008 2.68366 R28 2.90183 0.00108 -0.00005 0.00019 0.00015 2.90199 R29 2.66029 0.00095 0.00073 0.00031 0.00104 2.66133 R30 2.09508 -0.00021 -0.00042 -0.00043 -0.00085 2.09423 R31 2.69672 0.00234 0.00006 0.00004 0.00011 2.69683 R32 2.91081 -0.00103 -0.00102 -0.00172 -0.00273 2.90808 R33 2.06782 -0.00007 -0.00049 -0.00126 -0.00175 2.06608 R34 1.92674 -0.00020 0.00004 -0.00032 -0.00028 1.92646 R35 1.92907 -0.00034 -0.00008 -0.00032 -0.00040 1.92867 R36 2.94769 0.00036 -0.00026 -0.00021 -0.00042 2.94727 R37 2.89211 0.00075 0.00020 -0.00087 -0.00067 2.89143 R38 2.07088 -0.00002 -0.00013 -0.00018 -0.00031 2.07058 R39 2.89197 0.00020 -0.00024 -0.00054 -0.00075 2.89123 R40 2.77418 -0.00046 0.00024 -0.00110 -0.00086 2.77332 R41 2.06930 -0.00025 -0.00014 0.00017 0.00003 2.06933 R42 1.85411 -0.00043 -0.00004 -0.00010 -0.00014 1.85397 R43 2.71941 -0.00095 0.00023 -0.00096 -0.00076 2.71865 R44 2.88698 0.00042 -0.00033 0.00020 -0.00011 2.88687 R45 2.66595 -0.00098 -0.00000 0.00131 0.00131 2.66726 R46 2.08499 -0.00005 -0.00021 -0.00045 -0.00066 2.08433 R47 2.69399 0.00011 0.00023 0.00019 0.00042 2.69441 R48 2.09103 -0.00013 -0.00018 -0.00012 -0.00031 2.09073 R49 2.67469 0.00050 0.00014 0.00026 0.00040 2.67509 R50 2.08251 -0.00037 0.00011 0.00051 0.00062 2.08313 R51 2.08891 -0.00022 -0.00008 -0.00005 -0.00013 2.08877 R52 1.92384 -0.00018 -0.00005 -0.00026 -0.00031 1.92354 R53 1.93059 -0.00031 -0.00009 -0.00039 -0.00048 1.93010 R54 2.89732 -0.00000 0.00007 0.00042 0.00049 2.89781 R55 2.87983 -0.00075 -0.00046 -0.00035 -0.00080 2.87903 R56 2.06936 -0.00050 -0.00029 -0.00013 -0.00042 2.06894 R57 2.88850 0.00026 -0.00156 0.00109 -0.00046 2.88804 R58 2.69023 0.00133 0.00031 -0.00088 -0.00057 2.68966 R59 2.07907 -0.00027 -0.00019 0.00047 0.00028 2.07934 R60 1.83592 0.00019 0.00012 -0.00050 -0.00038 1.83554 R61 1.83221 0.00017 0.00011 -0.00003 0.00007 1.83228 R62 1.82955 0.00034 0.00012 0.00010 0.00022 1.82977 R63 2.71714 -0.00042 0.00019 -0.00209 -0.00189 2.71525 R64 2.07874 0.00027 0.00026 0.00009 0.00035 2.07908 R65 2.77729 0.00177 0.00407 0.00037 0.00443 2.78172 R66 2.07338 -0.00067 -0.00134 0.00065 -0.00069 2.07269 R67 2.08576 -0.00006 -0.00004 0.00016 0.00013 2.08589 R68 1.83927 -0.00091 0.00019 0.00044 0.00063 1.83990 R69 1.82833 0.00041 0.00005 0.00012 0.00016 1.82849 R70 1.92544 0.00034 -0.00014 0.00072 0.00058 1.92601 R71 1.92403 -0.00007 -0.00036 0.00097 0.00061 1.92464 A1 1.88903 -0.00392 -0.00304 -0.00625 -0.00929 1.87974 A2 1.97524 0.00145 0.00017 0.00114 0.00134 1.97658 A3 1.91201 0.00018 -0.00022 -0.00007 -0.00029 1.91172 A4 1.86948 0.00264 0.00185 0.00327 0.00512 1.87460 A5 1.91293 0.00049 0.00077 0.00343 0.00421 1.91714 A6 1.90412 -0.00083 0.00048 -0.00135 -0.00088 1.90325 A7 1.98591 -0.00160 0.00269 -0.00242 0.00029 1.98621 A8 1.88900 0.00178 -0.00187 -0.00319 -0.00506 1.88394 A9 1.85353 0.00043 -0.00285 0.00090 -0.00194 1.85158 A10 1.90382 0.00055 0.00018 0.00100 0.00116 1.90498 A11 1.88636 0.00062 0.00101 0.00208 0.00306 1.88942 A12 1.94575 -0.00188 0.00085 0.00169 0.00254 1.94829 A13 2.02841 0.00042 -0.00051 0.00426 0.00375 2.03216 A14 1.90257 -0.00004 0.00032 0.00108 0.00140 1.90398 A15 1.98739 0.00118 0.00053 -0.00026 0.00027 1.98766 A16 1.87022 -0.00024 -0.00050 0.00087 0.00037 1.87059 A17 1.94257 -0.00089 -0.00070 -0.00022 -0.00092 1.94165 A18 1.89494 -0.00008 0.00006 -0.00141 -0.00134 1.89359 A19 1.86242 0.00005 0.00028 -0.00015 0.00013 1.86255 A20 1.94039 -0.00152 -0.00282 -0.00483 -0.00764 1.93275 A21 1.97345 0.00002 0.00031 -0.00179 -0.00144 1.97201 A22 1.86768 0.00098 -0.00034 -0.00213 -0.00248 1.86520 A23 1.97959 0.00159 0.00258 0.00831 0.01087 1.99046 A24 1.79070 -0.00005 -0.00036 0.00039 0.00002 1.79071 A25 1.89895 -0.00104 0.00047 -0.00023 0.00022 1.89917 A26 1.88945 0.00121 0.00265 -0.00439 -0.00174 1.88772 A27 1.84984 0.00053 0.00151 -0.00176 -0.00014 1.84970 A28 1.91621 -0.00035 0.00044 -0.00419 -0.00364 1.91257 A29 1.92883 0.00026 -0.00036 0.00128 0.00088 1.92970 A30 1.91863 0.00052 0.00080 0.00296 0.00346 1.92209 A31 1.90330 0.00026 -0.00048 0.00152 0.00114 1.90444 A32 1.94466 -0.00113 -0.00177 0.00017 -0.00155 1.94310 A33 1.97684 -0.00078 0.00022 -0.00271 -0.00251 1.97433 A34 1.91090 0.00024 0.00069 -0.00015 0.00056 1.91146 A35 1.90372 0.00009 -0.00065 -0.00110 -0.00175 1.90198 A36 1.89840 0.00043 -0.00025 0.00263 0.00239 1.90079 A37 1.91236 0.00015 0.00035 0.00063 0.00098 1.91335 A38 1.85786 -0.00009 -0.00040 0.00092 0.00051 1.85837 A39 1.87370 0.00051 -0.00080 0.00094 0.00013 1.87384 A40 1.89590 -0.00035 -0.00086 -0.00043 -0.00129 1.89461 A41 1.82562 -0.00005 -0.00057 -0.00146 -0.00203 1.82359 A42 2.10728 -0.00983 0.00075 -0.00657 -0.00582 2.10147 A43 1.91802 0.00089 0.00030 -0.00462 -0.00432 1.91371 A44 1.91937 -0.00070 0.00047 0.00127 0.00173 1.92110 A45 1.89493 0.00012 0.00125 0.00118 0.00243 1.89735 A46 1.99885 -0.00018 -0.00089 0.00294 0.00206 2.00091 A47 1.87475 -0.00051 -0.00036 -0.00155 -0.00190 1.87284 A48 1.85392 0.00039 -0.00071 0.00090 0.00018 1.85410 A49 2.05236 -0.00034 0.00158 0.00605 0.00732 2.05968 A50 1.90524 0.00025 -0.00165 -0.00300 -0.00484 1.90040 A51 1.96479 -0.00127 0.00113 -0.00161 -0.00036 1.96443 A52 1.86559 0.00019 -0.00153 0.00156 0.00005 1.86563 A53 1.93662 0.00101 0.00218 0.00229 0.00455 1.94116 A54 1.88419 -0.00042 0.00100 0.00253 0.00358 1.88777 A55 1.90442 0.00023 -0.00129 -0.00161 -0.00295 1.90147 A56 1.94994 -0.00009 -0.00118 -0.00035 -0.00151 1.94842 A57 1.91336 0.00115 -0.00010 0.00112 0.00101 1.91438 A58 1.95923 -0.00081 0.00144 -0.00110 0.00033 1.95956 A59 1.87401 -0.00019 0.00030 0.00114 0.00139 1.87540 A60 1.83679 -0.00093 -0.00002 -0.00203 -0.00205 1.83475 A61 1.92768 0.00083 -0.00049 0.00124 0.00077 1.92845 A62 1.90745 0.00027 -0.00020 0.00076 0.00055 1.90800 A63 1.91397 0.00010 -0.00013 0.00145 0.00132 1.91529 A64 1.85154 0.00014 -0.00032 0.00187 0.00155 1.85309 A65 1.94399 0.00057 0.00095 0.00225 0.00310 1.94709 A66 1.97647 0.00009 -0.00037 -0.00166 -0.00196 1.97450 A67 1.81319 -0.00028 0.00073 -0.00184 -0.00110 1.81209 A68 1.96311 -0.00095 -0.00024 -0.00034 -0.00058 1.96253 A69 1.88530 0.00021 -0.00119 -0.00013 -0.00127 1.88404 A70 1.87167 0.00043 0.00010 0.00164 0.00172 1.87339 A71 1.89884 -0.00002 0.00000 0.00086 0.00076 1.89961 A72 1.89971 0.00030 0.00143 0.00169 0.00316 1.90287 A73 1.89366 -0.00045 -0.00043 -0.00309 -0.00349 1.89016 A74 2.01734 -0.00010 0.00019 0.00049 0.00075 2.01808 A75 1.88400 0.00000 -0.00063 0.00024 -0.00041 1.88359 A76 1.86694 0.00022 -0.00065 -0.00053 -0.00119 1.86575 A77 1.80821 -0.00047 0.00009 0.00064 0.00073 1.80895 A78 1.98883 -0.00100 -0.00096 -0.00398 -0.00505 1.98378 A79 1.89914 0.00086 -0.00162 0.00250 0.00086 1.90000 A80 1.94036 -0.00081 -0.00109 -0.00364 -0.00470 1.93566 A81 1.85246 -0.00009 0.00135 0.00020 0.00155 1.85401 A82 1.95096 0.00026 -0.00091 0.00305 0.00214 1.95310 A83 1.88741 -0.00057 0.00002 -0.00187 -0.00185 1.88556 A84 1.93005 0.00035 0.00233 -0.00031 0.00201 1.93206 A85 1.91454 -0.00020 -0.00011 0.00164 0.00140 1.91594 A86 1.97606 0.00033 -0.00017 -0.00019 -0.00032 1.97574 A87 1.91042 -0.00010 -0.00013 -0.00035 -0.00045 1.90996 A88 1.86626 -0.00022 -0.00046 -0.00018 -0.00058 1.86567 A89 1.88428 0.00010 0.00059 -0.00086 -0.00024 1.88403 A90 1.90981 0.00008 0.00032 -0.00009 0.00020 1.91002 A91 1.88771 0.00041 0.00042 0.00002 0.00045 1.88815 A92 1.92814 -0.00033 0.00022 -0.00319 -0.00298 1.92517 A93 1.88747 -0.00023 -0.00099 0.00157 0.00059 1.88806 A94 1.94580 0.00014 0.00014 0.00070 0.00084 1.94664 A95 1.94718 -0.00003 -0.00033 0.00053 0.00020 1.94738 A96 1.86706 0.00002 0.00050 0.00034 0.00084 1.86789 A97 1.91043 0.00016 -0.00115 0.00131 0.00016 1.91059 A98 1.92202 -0.00022 0.00049 0.00114 0.00163 1.92365 A99 1.85294 0.00014 -0.00039 0.00197 0.00158 1.85452 A100 1.88651 0.00072 -0.00181 -0.00789 -0.00978 1.87673 A101 1.85852 -0.00259 -0.00128 0.00150 0.00029 1.85881 A102 1.90775 0.00090 0.00023 -0.00044 -0.00022 1.90753 A103 2.00416 0.00292 0.00210 0.00903 0.01117 2.01533 A104 1.91409 -0.00127 0.00096 -0.00023 0.00072 1.91482 A105 1.89059 -0.00073 -0.00032 -0.00223 -0.00258 1.88801 A106 1.94035 -0.00059 -0.00014 0.00325 0.00309 1.94344 A107 1.88053 0.00031 0.00262 -0.00346 -0.00083 1.87970 A108 1.87906 0.00049 -0.00166 0.00232 0.00066 1.87972 A109 1.94306 0.00006 0.00020 -0.00191 -0.00169 1.94136 A110 1.89576 0.00004 -0.00041 -0.00137 -0.00177 1.89399 A111 1.92418 -0.00030 -0.00069 0.00136 0.00066 1.92484 A112 1.84802 -0.00080 0.00077 0.00006 0.00083 1.84884 A113 1.89197 0.00002 0.00040 -0.00026 0.00014 1.89211 A114 1.89048 -0.00005 0.00039 -0.00040 -0.00001 1.89046 A115 1.90922 -0.00057 -0.00182 -0.00446 -0.00633 1.90289 A116 1.97084 0.00013 0.00066 0.00540 0.00604 1.97688 A117 1.90924 -0.00008 0.00124 -0.00064 0.00060 1.90984 A118 1.85923 -0.00013 -0.00092 -0.00590 -0.00677 1.85247 A119 1.89439 0.00072 0.00097 0.00234 0.00331 1.89770 A120 1.91902 -0.00005 -0.00019 0.00305 0.00285 1.92187 A121 1.91439 -0.00486 0.00023 -0.00674 -0.00652 1.90787 A122 1.87768 0.00160 -0.00156 0.00040 -0.00117 1.87651 A123 1.91767 0.00133 -0.00187 0.00580 0.00396 1.92163 A124 1.89802 0.00059 -0.00249 0.00193 -0.00059 1.89743 A125 1.96853 0.00223 0.00588 -0.00149 0.00439 1.97291 A126 1.88506 -0.00082 -0.00056 0.00028 -0.00028 1.88478 A127 1.82880 0.00210 0.00071 -0.00061 0.00010 1.82890 A128 1.89108 -0.00034 0.00037 0.00073 0.00110 1.89218 A129 1.89629 0.00133 0.00870 -0.00340 0.00538 1.90167 A130 1.94432 0.00109 0.00309 0.00050 0.00366 1.94798 A131 1.83055 0.00055 0.00279 0.00858 0.01153 1.84208 D1 -2.93933 -0.00100 0.00424 -0.00172 0.00251 -2.93682 D2 1.22469 -0.00193 0.00360 0.00087 0.00446 1.22916 D3 -0.86649 -0.00087 0.00510 0.00006 0.00517 -0.86132 D4 -0.87013 0.00056 0.00463 -0.00112 0.00350 -0.86663 D5 -2.98930 -0.00036 0.00399 0.00148 0.00546 -2.98384 D6 1.20270 0.00069 0.00548 0.00067 0.00616 1.20886 D7 1.25888 0.00063 0.00521 -0.00212 0.00308 1.26196 D8 -0.86029 -0.00030 0.00457 0.00048 0.00504 -0.85525 D9 -2.95147 0.00076 0.00607 -0.00034 0.00574 -2.94573 D10 -1.76321 0.00086 0.00122 -0.01055 -0.00932 -1.77253 D11 2.38475 -0.00018 0.00168 -0.01025 -0.00857 2.37618 D12 0.32119 -0.00096 -0.00039 -0.01236 -0.01276 0.30843 D13 0.93994 0.00068 -0.00188 -0.00282 -0.00470 0.93524 D14 3.12042 0.00034 -0.00217 -0.00244 -0.00462 3.11580 D15 -1.10762 0.00093 -0.00185 -0.00220 -0.00406 -1.11167 D16 3.02043 -0.00156 -0.00432 -0.00771 -0.01203 3.00840 D17 -1.08228 -0.00190 -0.00461 -0.00734 -0.01195 -1.09422 D18 0.97287 -0.00131 -0.00429 -0.00710 -0.01139 0.96149 D19 -1.19347 0.00006 -0.00208 -0.00253 -0.00461 -1.19808 D20 0.98700 -0.00028 -0.00237 -0.00215 -0.00453 0.98248 D21 3.04215 0.00030 -0.00205 -0.00191 -0.00396 3.03819 D22 3.08496 -0.00013 -0.00395 0.01645 0.01251 3.09747 D23 0.83474 -0.00103 -0.00533 0.01068 0.00536 0.84010 D24 -1.25578 -0.00040 -0.00587 0.01345 0.00759 -1.24819 D25 -1.08732 0.00147 -0.00442 0.01148 0.00706 -1.08026 D26 2.94564 0.00057 -0.00580 0.00571 -0.00009 2.94555 D27 0.85512 0.00120 -0.00633 0.00848 0.00214 0.85726 D28 1.03099 -0.00012 -0.00269 0.01538 0.01271 1.04370 D29 -1.21923 -0.00102 -0.00407 0.00961 0.00555 -1.21367 D30 2.97343 -0.00039 -0.00460 0.01238 0.00779 2.98122 D31 -1.90498 -0.00023 -0.00276 0.00248 -0.00028 -1.90526 D32 2.20911 0.00025 -0.00499 0.00687 0.00187 2.21099 D33 0.12732 0.00030 -0.00686 0.00260 -0.00426 0.12306 D34 -1.41052 -0.00194 -0.00143 -0.00432 -0.00589 -1.41641 D35 2.80129 -0.00268 -0.00349 -0.00463 -0.00800 2.79329 D36 0.64926 -0.00119 -0.00132 -0.00285 -0.00415 0.64511 D37 -1.02079 0.00022 -0.00104 0.00048 -0.00056 -1.02135 D38 1.10116 0.00042 -0.00070 0.00191 0.00121 1.10237 D39 3.12772 0.00049 -0.00117 0.00231 0.00115 3.12887 D40 3.05595 -0.00063 -0.00146 0.00017 -0.00129 3.05467 D41 -1.10528 -0.00043 -0.00112 0.00160 0.00048 -1.10480 D42 0.92128 -0.00036 -0.00158 0.00200 0.00042 0.92170 D43 1.01104 -0.00014 -0.00143 0.00134 -0.00009 1.01095 D44 3.13299 0.00006 -0.00109 0.00277 0.00167 3.13467 D45 -1.12363 0.00014 -0.00155 0.00317 0.00161 -1.12201 D46 0.80374 0.00029 -0.00187 0.00671 0.00484 0.80859 D47 -1.16121 0.00026 -0.00040 0.00815 0.00774 -1.15347 D48 2.96271 0.00044 -0.00160 0.00779 0.00619 2.96890 D49 0.99775 0.00040 -0.00014 0.00923 0.00909 1.00684 D50 -1.25589 -0.00012 -0.00174 0.00589 0.00415 -1.25175 D51 3.06233 -0.00015 -0.00028 0.00732 0.00705 3.06938 D52 -1.12948 0.00029 0.00200 -0.04250 -0.04052 -1.16999 D53 1.11747 0.00035 0.00216 -0.04213 -0.03998 1.07748 D54 -3.12060 -0.00017 0.00370 -0.03823 -0.03451 3.12807 D55 -0.87519 -0.00053 0.00368 -0.01370 -0.01001 -0.88520 D56 -3.09099 -0.00043 0.00427 -0.01504 -0.01078 -3.10177 D57 1.17063 -0.00058 0.00416 -0.01748 -0.01333 1.15730 D58 -3.10509 0.00018 0.00506 -0.01264 -0.00757 -3.11265 D59 0.96229 0.00028 0.00564 -0.01399 -0.00833 0.95396 D60 -1.05927 0.00013 0.00553 -0.01643 -0.01089 -1.07016 D61 1.19730 -0.00000 0.00376 -0.01763 -0.01386 1.18344 D62 -1.01850 0.00010 0.00435 -0.01898 -0.01463 -1.03313 D63 -3.04007 -0.00005 0.00424 -0.02142 -0.01718 -3.05725 D64 -2.79838 0.00074 0.00935 0.03787 0.04727 -2.75111 D65 -0.72860 0.00090 0.01118 0.03345 0.04469 -0.68392 D66 1.40811 0.00001 0.00918 0.03654 0.04572 1.45383 D67 1.64825 0.00054 -0.00807 -0.03389 -0.04195 1.60630 D68 -0.51041 -0.00005 -0.01047 -0.03352 -0.04401 -0.55441 D69 -2.60118 0.00029 -0.00855 -0.03161 -0.04020 -2.64138 D70 -0.38019 -0.00020 -0.01065 -0.03103 -0.04167 -0.42186 D71 -2.53885 -0.00079 -0.01304 -0.03066 -0.04372 -2.58257 D72 1.65356 -0.00045 -0.01112 -0.02875 -0.03991 1.61365 D73 -2.49223 -0.00014 -0.00942 -0.03506 -0.04442 -2.53665 D74 1.63229 -0.00074 -0.01182 -0.03469 -0.04647 1.58582 D75 -0.45848 -0.00040 -0.00990 -0.03278 -0.04266 -0.50114 D76 0.99466 0.00054 0.00014 0.00753 0.00768 1.00234 D77 -3.11806 0.00018 0.00034 0.00773 0.00808 -3.10998 D78 -1.06371 0.00020 -0.00132 0.00954 0.00822 -1.05548 D79 -1.13429 0.00044 -0.00072 0.00764 0.00693 -1.12736 D80 1.03618 0.00008 -0.00052 0.00784 0.00732 1.04350 D81 3.09053 0.00011 -0.00218 0.00965 0.00747 3.09800 D82 3.12452 0.00023 -0.00029 0.00472 0.00443 3.12894 D83 -0.98820 -0.00013 -0.00009 0.00492 0.00482 -0.98338 D84 1.06615 -0.00010 -0.00175 0.00673 0.00497 1.07112 D85 1.46926 -0.00373 -0.00443 0.02777 0.02336 1.49262 D86 -2.73867 -0.00327 -0.00488 0.02970 0.02480 -2.71387 D87 -0.58945 -0.00194 -0.00457 0.03133 0.02676 -0.56269 D88 3.11130 0.00029 0.00735 -0.03315 -0.02580 3.08550 D89 1.08849 -0.00009 0.00793 -0.03665 -0.02872 1.05977 D90 0.94155 -0.00019 0.00724 -0.03023 -0.02298 0.91856 D91 -1.08126 -0.00057 0.00782 -0.03372 -0.02591 -1.10717 D92 -1.12462 0.00028 0.00867 -0.03061 -0.02193 -1.14655 D93 3.13576 -0.00009 0.00925 -0.03410 -0.02485 3.11090 D94 1.06051 -0.00072 -0.00359 -0.00954 -0.01322 1.04729 D95 -1.17270 0.00003 -0.00376 -0.00961 -0.01343 -1.18613 D96 3.08583 -0.00036 -0.00413 -0.00966 -0.01387 3.07196 D97 1.15288 -0.00004 0.00505 0.00954 0.01449 1.16737 D98 -2.91828 0.00003 0.00627 0.01189 0.01810 -2.90018 D99 -0.89260 0.00021 0.00604 0.01050 0.01648 -0.87612 D100 -2.95506 -0.00079 0.00684 0.00695 0.01372 -2.94134 D101 -0.74304 -0.00072 0.00805 0.00930 0.01733 -0.72570 D102 1.28264 -0.00054 0.00782 0.00790 0.01572 1.29836 D103 -0.86900 -0.00018 0.00718 0.00791 0.01505 -0.85394 D104 1.34302 -0.00011 0.00839 0.01026 0.01867 1.36170 D105 -2.91448 0.00007 0.00816 0.00886 0.01705 -2.89743 D106 2.56664 0.00002 0.00062 -0.01887 -0.01832 2.54831 D107 0.42550 -0.00013 0.00031 -0.01550 -0.01512 0.41038 D108 -1.64841 -0.00037 -0.00144 -0.01899 -0.02043 -1.66884 D109 0.94961 0.00181 -0.00167 -0.00439 -0.00604 0.94358 D110 -1.14885 0.00058 -0.00103 -0.00629 -0.00727 -1.15613 D111 3.08031 0.00017 -0.00060 -0.00723 -0.00780 3.07251 D112 -1.10204 -0.00056 0.00158 -0.01317 -0.01159 -1.11363 D113 1.05395 -0.00019 -0.00141 -0.01002 -0.01142 1.04253 D114 -3.12954 -0.00027 0.00164 -0.01232 -0.01067 -3.14021 D115 1.01949 -0.00011 0.00027 -0.01225 -0.01198 1.00751 D116 -3.10770 0.00026 -0.00272 -0.00910 -0.01181 -3.11951 D117 -1.00801 0.00018 0.00033 -0.01139 -0.01106 -1.01907 D118 3.01341 -0.00090 0.00016 -0.01340 -0.01324 3.00017 D119 -1.11378 -0.00052 -0.00283 -0.01025 -0.01307 -1.12686 D120 0.98591 -0.00061 0.00022 -0.01254 -0.01232 0.97359 D121 -0.19687 0.00004 -0.00348 -0.01415 -0.01764 -0.21451 D122 1.88613 -0.00016 -0.00425 -0.01336 -0.01762 1.86851 D123 -2.26131 0.00010 -0.00405 -0.01386 -0.01791 -2.27922 D124 2.04350 -0.00015 -0.00338 -0.01480 -0.01820 2.02531 D125 -2.15668 -0.00035 -0.00415 -0.01401 -0.01817 -2.17485 D126 -0.02094 -0.00009 -0.00396 -0.01451 -0.01846 -0.03940 D127 -2.17748 -0.00004 -0.00417 -0.01306 -0.01724 -2.19472 D128 -0.09448 -0.00024 -0.00494 -0.01227 -0.01721 -0.11169 D129 2.04126 0.00001 -0.00474 -0.01277 -0.01750 2.02376 D130 -1.02237 -0.00001 -0.00695 -0.00832 -0.01531 -1.03768 D131 1.11166 0.00022 -0.00637 -0.00943 -0.01584 1.09581 D132 -3.13364 -0.00008 -0.00623 -0.00988 -0.01615 3.13340 D133 3.03758 -0.00006 -0.00774 -0.00973 -0.01743 3.02015 D134 -1.11158 0.00018 -0.00716 -0.01084 -0.01796 -1.12954 D135 0.92631 -0.00012 -0.00702 -0.01129 -0.01827 0.90805 D136 0.96736 -0.00004 -0.00621 -0.01043 -0.01664 0.95072 D137 3.10139 0.00019 -0.00563 -0.01154 -0.01717 3.08422 D138 -1.14390 -0.00010 -0.00548 -0.01199 -0.01748 -1.16138 D139 -0.83192 0.00040 0.00246 0.01407 0.01656 -0.81536 D140 -2.98111 0.00025 0.00301 0.01344 0.01647 -2.96463 D141 1.24866 0.00022 0.00258 0.01408 0.01667 1.26533 D142 -2.97466 0.00008 0.00043 0.01082 0.01125 -2.96341 D143 1.15934 -0.00007 0.00098 0.01018 0.01117 1.17051 D144 -0.89407 -0.00009 0.00055 0.01082 0.01136 -0.88271 D145 1.21970 -0.00015 0.00161 0.01100 0.01260 1.23230 D146 -0.92948 -0.00029 0.00216 0.01037 0.01252 -0.91697 D147 -2.98290 -0.00032 0.00173 0.01100 0.01271 -2.97019 D148 2.91876 -0.00032 0.00147 -0.00913 -0.00763 2.91113 D149 -1.33364 -0.00019 0.00062 -0.00533 -0.00468 -1.33832 D150 -1.22215 -0.00017 0.00275 -0.00631 -0.00359 -1.22574 D151 0.80864 -0.00004 0.00189 -0.00251 -0.00064 0.80800 D152 0.87598 -0.00006 0.00159 -0.00609 -0.00451 0.87148 D153 2.90677 0.00007 0.00073 -0.00228 -0.00156 2.90522 D154 1.13036 0.00067 0.00240 0.02055 0.02294 1.15329 D155 -2.99082 0.00305 0.00313 0.02772 0.03085 -2.95997 D156 -0.95209 0.00125 0.00218 0.02569 0.02787 -0.92422 D157 -0.96412 -0.00024 -0.00259 0.01259 0.01002 -0.95410 D158 -3.09766 -0.00015 -0.00447 0.01522 0.01075 -3.08691 D159 1.11037 -0.00023 -0.00416 0.01422 0.01006 1.12044 D160 -3.11377 0.00002 0.00052 0.01341 0.01395 -3.09982 D161 1.03587 0.00011 -0.00137 0.01604 0.01468 1.05055 D162 -1.03928 0.00003 -0.00106 0.01505 0.01399 -1.02529 D163 1.04080 -0.00020 -0.00183 0.01313 0.01132 1.05212 D164 -1.09274 -0.00011 -0.00372 0.01576 0.01205 -1.08069 D165 3.11529 -0.00019 -0.00341 0.01477 0.01136 3.12665 D166 -2.89352 -0.00048 0.00032 0.00086 0.00118 -2.89234 D167 -0.76742 0.00023 -0.00317 0.00364 0.00045 -0.76697 D168 1.33650 -0.00009 -0.00216 0.00309 0.00093 1.33743 D169 1.10933 0.00012 -0.00047 0.00101 0.00059 1.10992 D170 -3.06332 -0.00007 -0.00102 0.00281 0.00174 -3.06158 D171 -1.02675 -0.00004 -0.00041 0.00166 0.00124 -1.02550 D172 2.88884 0.00022 0.00308 0.01595 0.01903 2.90787 D173 0.76566 0.00026 0.00244 0.01947 0.02191 0.78758 D174 -1.32060 0.00017 0.00194 0.01821 0.02015 -1.30045 D175 -0.97680 -0.00158 -0.00431 -0.01682 -0.02112 -0.99791 D176 -3.04396 -0.00112 -0.00237 -0.00982 -0.01216 -3.05613 D177 1.09609 -0.00109 -0.00350 -0.01701 -0.02050 1.07559 D178 -3.04832 -0.00063 -0.00272 -0.01880 -0.02149 -3.06982 D179 1.16769 -0.00017 -0.00077 -0.01180 -0.01254 1.15515 D180 -0.97543 -0.00014 -0.00190 -0.01899 -0.02088 -0.99631 D181 1.10163 -0.00079 -0.00456 -0.02214 -0.02671 1.07492 D182 -0.96554 -0.00033 -0.00261 -0.01514 -0.01775 -0.98329 D183 -3.10866 -0.00030 -0.00374 -0.02233 -0.02609 -3.13476 D184 1.04053 0.00001 0.01731 0.00083 0.01815 1.05868 D185 3.10229 -0.00104 0.01355 -0.00035 0.01322 3.11551 D186 -1.13283 -0.00039 0.01101 0.00337 0.01438 -1.11845 D187 3.12769 0.00086 0.01538 -0.00258 0.01279 3.14048 D188 -1.09374 -0.00018 0.01162 -0.00376 0.00786 -1.08588 D189 0.95433 0.00047 0.00909 -0.00005 0.00902 0.96335 D190 -1.00961 0.00069 0.01787 0.00168 0.01956 -0.99005 D191 1.05215 -0.00036 0.01411 0.00050 0.01463 1.06678 D192 3.10021 0.00029 0.01158 0.00422 0.01578 3.11600 D193 0.94546 0.00007 0.00494 0.00213 0.00705 0.95251 D194 3.08088 -0.00018 0.00415 0.00252 0.00668 3.08756 D195 -1.13662 0.00007 0.00393 0.00412 0.00806 -1.12856 D196 3.04234 0.00011 0.00830 -0.00134 0.00694 3.04929 D197 -1.10542 -0.00015 0.00751 -0.00096 0.00657 -1.09885 D198 0.96026 0.00010 0.00730 0.00065 0.00795 0.96822 D199 -1.11899 -0.00021 0.00730 -0.00177 0.00552 -1.11347 D200 1.01643 -0.00046 0.00651 -0.00139 0.00514 1.02157 D201 3.08211 -0.00021 0.00629 0.00022 0.00653 3.08864 D202 2.95388 0.00088 -0.00527 0.02481 0.01953 2.97341 D203 0.82201 0.00137 -0.00697 0.02426 0.01730 0.83931 D204 -1.28322 0.00148 -0.00613 0.02633 0.02021 -1.26302 D205 -1.64609 0.00038 -0.00170 0.04877 0.04703 -1.59906 D206 2.54101 0.00109 0.00076 0.05500 0.05578 2.59679 D207 0.49158 0.00033 0.00023 0.05395 0.05419 0.54577 D208 -1.25486 0.00043 -0.00843 -0.04375 -0.05220 -1.30706 D209 3.02030 -0.00162 -0.01916 -0.05240 -0.07150 2.94880 D210 2.97924 0.00092 -0.00523 -0.04151 -0.04679 2.93245 D211 0.97122 -0.00113 -0.01596 -0.05017 -0.06609 0.90513 D212 0.88868 0.00014 -0.00652 -0.04223 -0.04881 0.83987 D213 -1.11934 -0.00191 -0.01725 -0.05088 -0.06812 -1.18746 Item Value Threshold Converged? Maximum Force 0.009835 0.002500 NO RMS Force 0.000963 0.001667 YES Maximum Displacement 0.302967 0.010000 NO RMS Displacement 0.051930 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877464 1.372296 -0.021091 2 6 0 -0.481661 0.685356 0.078890 3 8 0 1.800976 0.433642 -0.608818 4 6 0 0.861169 2.619535 -0.913122 5 6 0 -1.640290 1.644525 0.420483 6 8 0 -0.393601 -0.313505 1.081849 7 6 0 2.664564 -0.207238 0.260999 8 6 0 -0.245620 3.564170 -0.433510 9 7 0 2.152246 3.310205 -0.991646 10 8 0 -2.895432 0.940765 0.440409 11 6 0 -1.646646 2.915184 -0.451446 12 8 0 3.741312 0.720145 0.506573 13 6 0 3.213955 -1.500918 -0.408028 14 6 0 -3.428366 0.412233 -0.737641 15 7 0 -2.735552 3.802208 -0.038745 16 6 0 4.984294 0.196436 0.950974 17 6 0 4.529534 -1.168451 -1.127046 18 8 0 2.286079 -2.089256 -1.289085 19 8 0 -2.907119 -0.887117 -1.014415 20 6 0 -4.955258 0.277546 -0.601134 21 6 0 5.586000 -0.805738 -0.081516 22 6 0 4.919622 -0.388420 2.363385 23 7 0 4.878094 -2.276805 -2.023618 24 6 0 -3.063869 -1.815806 0.073095 25 6 0 -5.265299 -0.728697 0.505718 26 8 0 -5.551460 1.532755 -0.353767 27 8 0 6.705646 -0.278327 -0.789465 28 8 0 4.516172 0.639511 3.249109 29 6 0 -4.566036 -2.064354 0.255303 30 6 0 -2.235160 -3.043512 -0.283386 31 8 0 -6.678441 -0.889156 0.561226 32 8 0 -4.870802 -2.893376 1.388604 33 7 0 -0.823171 -2.652910 -0.426807 34 1 0 1.221218 1.654421 0.983441 35 1 0 -0.676339 0.248870 -0.912214 36 1 0 0.618090 2.286550 -1.932527 37 1 0 -1.512924 1.936395 1.470109 38 1 0 -0.415507 -1.198777 0.638526 39 1 0 2.160324 -0.431524 1.209122 40 1 0 -0.021940 3.903318 0.591906 41 1 0 -0.247065 4.461206 -1.064462 42 1 0 2.868339 2.600269 -1.151739 43 1 0 2.372992 3.692603 -0.070133 44 1 0 -1.860912 2.628649 -1.490499 45 1 0 3.437782 -2.215730 0.408728 46 1 0 -3.174075 1.014238 -1.614154 47 1 0 -2.696573 4.661344 -0.586117 48 1 0 -2.604347 4.079153 0.934770 49 1 0 5.639042 1.074100 0.990661 50 1 0 4.363805 -0.288820 -1.757839 51 1 0 2.848431 -2.469271 -1.997508 52 1 0 -5.314103 -0.143213 -1.555467 53 1 0 5.884106 -1.735549 0.438703 54 1 0 4.224165 -1.243223 2.391962 55 1 0 5.921427 -0.777558 2.621675 56 1 0 5.616148 -1.980145 -2.658735 57 1 0 5.259247 -3.058064 -1.487385 58 1 0 -2.648770 -1.376969 0.986212 59 1 0 -4.891376 -0.310549 1.452334 60 1 0 -6.456180 1.343931 -0.054937 61 1 0 7.417644 -0.108461 -0.153592 62 1 0 4.269580 0.234382 4.093272 63 1 0 -4.976832 -2.511667 -0.662089 64 1 0 -2.321280 -3.752908 0.548692 65 1 0 -2.643508 -3.527376 -1.187552 66 1 0 -6.819575 -1.643157 1.160829 67 1 0 -4.901705 -3.814509 1.093981 68 1 0 -0.704577 -2.158054 -1.309886 69 1 0 -0.213086 -3.466310 -0.485695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2215205 0.0665155 0.0578572 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4072.4647224346 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.91978704 A.U. after 11 cycles Convg = 0.4860D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007006745 RMS 0.000794658 Step number 57 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 3.04D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00135 0.00199 0.00283 0.00356 0.00416 Eigenvalues --- 0.00493 0.00524 0.00581 0.00684 0.00705 Eigenvalues --- 0.00762 0.00777 0.00920 0.01011 0.01099 Eigenvalues --- 0.01150 0.01272 0.01299 0.01332 0.01383 Eigenvalues --- 0.01448 0.01593 0.01823 0.01949 0.02097 Eigenvalues --- 0.02743 0.02955 0.03059 0.03166 0.03434 Eigenvalues --- 0.03694 0.03822 0.04066 0.04174 0.04230 Eigenvalues --- 0.04262 0.04384 0.04400 0.04443 0.04547 Eigenvalues --- 0.04585 0.04654 0.04728 0.04738 0.04817 Eigenvalues --- 0.04881 0.04946 0.04957 0.04996 0.05150 Eigenvalues --- 0.05178 0.05205 0.05242 0.05326 0.05370 Eigenvalues --- 0.05445 0.05596 0.05672 0.05746 0.05761 Eigenvalues --- 0.05873 0.05937 0.05962 0.06094 0.06381 Eigenvalues --- 0.06549 0.06651 0.06727 0.06750 0.06935 Eigenvalues --- 0.07119 0.07244 0.07333 0.07534 0.07993 Eigenvalues --- 0.08359 0.08503 0.08740 0.09106 0.09250 Eigenvalues --- 0.09521 0.10043 0.10417 0.10658 0.10949 Eigenvalues --- 0.11139 0.11666 0.12505 0.12733 0.12927 Eigenvalues --- 0.13707 0.13890 0.14842 0.15489 0.15740 Eigenvalues --- 0.15959 0.15978 0.16007 0.16011 0.16023 Eigenvalues --- 0.16031 0.16075 0.16088 0.16176 0.16227 Eigenvalues --- 0.16238 0.16434 0.16521 0.16610 0.16862 Eigenvalues --- 0.17170 0.17570 0.18043 0.18186 0.18792 Eigenvalues --- 0.19255 0.19585 0.19847 0.20403 0.20716 Eigenvalues --- 0.20975 0.21378 0.21720 0.22345 0.23577 Eigenvalues --- 0.25182 0.25539 0.25939 0.26115 0.26686 Eigenvalues --- 0.26862 0.27023 0.27128 0.27246 0.27410 Eigenvalues --- 0.27766 0.27896 0.28336 0.28605 0.29173 Eigenvalues --- 0.31309 0.31915 0.33064 0.34022 0.34152 Eigenvalues --- 0.34167 0.34223 0.34289 0.34312 0.34338 Eigenvalues --- 0.34369 0.34374 0.34407 0.34426 0.34466 Eigenvalues --- 0.34480 0.34552 0.34584 0.34673 0.34677 Eigenvalues --- 0.34773 0.35236 0.35302 0.35343 0.35693 Eigenvalues --- 0.35920 0.36080 0.36524 0.36840 0.37749 Eigenvalues --- 0.38055 0.38832 0.39348 0.40062 0.40759 Eigenvalues --- 0.41236 0.41462 0.41781 0.41991 0.42555 Eigenvalues --- 0.43910 0.43955 0.43996 0.44024 0.44072 Eigenvalues --- 0.44113 0.44194 0.44263 0.44581 0.46040 Eigenvalues --- 0.49352 0.51288 0.51396 0.51474 0.51552 Eigenvalues --- 0.51606 0.51881 0.54192 0.69721 1.19658 Eigenvalues --- 4.593721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.524 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.14184 0.03886 -0.22302 -0.07291 0.11524 Cosine: 0.965 > 0.670 Length: 0.756 GDIIS step was calculated using 5 of the last 57 vectors. Iteration 1 RMS(Cart)= 0.05089065 RMS(Int)= 0.00061122 Iteration 2 RMS(Cart)= 0.00107002 RMS(Int)= 0.00002905 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002905 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88399 0.00370 -0.00332 0.00168 -0.00161 2.88238 R2 2.72499 -0.00079 0.00023 -0.00078 -0.00055 2.72444 R3 2.89787 0.00069 0.00019 0.00024 0.00044 2.89832 R4 2.07599 -0.00010 0.00012 0.00024 0.00036 2.07634 R5 2.91478 0.00070 -0.00004 0.00058 0.00053 2.91532 R6 2.68008 0.00156 -0.00153 -0.00170 -0.00323 2.67685 R7 2.07931 -0.00186 0.00086 0.00034 0.00120 2.08051 R8 2.61377 0.00032 0.00037 -0.00150 -0.00112 2.61264 R9 2.89526 -0.00045 0.00039 0.00079 0.00118 2.89644 R10 2.77093 0.00019 0.00003 0.00006 0.00009 2.77102 R11 2.07797 0.00035 -0.00018 -0.00010 -0.00028 2.07770 R12 2.71954 -0.00120 0.00115 -0.00020 0.00095 2.72048 R13 2.91219 0.00072 0.00044 -0.00175 -0.00132 2.91086 R14 2.07279 0.00071 -0.00026 0.00056 0.00030 2.07309 R15 1.87142 0.00063 0.00063 0.00213 0.00277 1.87419 R16 2.72523 0.00035 0.00032 -0.00002 0.00026 2.72549 R17 2.94157 -0.00049 -0.00100 -0.00014 -0.00118 2.94039 R18 2.07311 -0.00079 0.00007 -0.00014 -0.00006 2.07305 R19 2.91801 0.00043 0.00055 0.00076 0.00128 2.91929 R20 2.08430 -0.00010 0.00000 -0.00040 -0.00040 2.08390 R21 2.07248 0.00001 -0.00004 -0.00009 -0.00013 2.07236 R22 1.92940 -0.00012 -0.00013 0.00028 0.00015 1.92955 R23 1.93098 0.00003 -0.00006 0.00015 0.00009 1.93108 R24 2.63965 -0.00156 -0.00039 0.00141 0.00102 2.64067 R25 2.76627 -0.00022 -0.00042 -0.00094 -0.00135 2.76492 R26 2.07667 0.00024 -0.00005 0.00090 0.00086 2.07753 R27 2.68366 0.00097 -0.00017 0.00126 0.00110 2.68475 R28 2.90199 0.00061 0.00014 -0.00103 -0.00088 2.90110 R29 2.66133 0.00071 0.00023 0.00173 0.00196 2.66329 R30 2.09423 -0.00021 -0.00002 -0.00148 -0.00150 2.09272 R31 2.69683 0.00376 -0.00021 0.00272 0.00252 2.69934 R32 2.90808 0.00017 -0.00142 0.00075 -0.00066 2.90741 R33 2.06608 0.00025 -0.00070 -0.00164 -0.00233 2.06374 R34 1.92646 -0.00010 -0.00001 0.00012 0.00011 1.92657 R35 1.92867 -0.00030 -0.00010 -0.00042 -0.00051 1.92816 R36 2.94727 0.00047 -0.00008 0.00023 0.00018 2.94745 R37 2.89143 0.00107 -0.00038 0.00055 0.00016 2.89160 R38 2.07058 0.00012 -0.00013 -0.00004 -0.00017 2.07041 R39 2.89123 0.00031 -0.00021 0.00046 0.00026 2.89149 R40 2.77332 -0.00020 -0.00008 0.00028 0.00021 2.77353 R41 2.06933 -0.00016 0.00001 0.00006 0.00007 2.06940 R42 1.85397 -0.00025 -0.00007 -0.00000 -0.00007 1.85390 R43 2.71865 -0.00005 0.00031 0.00024 0.00055 2.71920 R44 2.88687 0.00082 -0.00017 -0.00038 -0.00055 2.88632 R45 2.66726 -0.00146 0.00054 0.00062 0.00116 2.66842 R46 2.08433 0.00011 -0.00027 -0.00047 -0.00074 2.08358 R47 2.69441 -0.00016 0.00019 0.00002 0.00022 2.69463 R48 2.09073 -0.00005 -0.00002 0.00002 0.00000 2.09073 R49 2.67509 0.00024 0.00007 0.00008 0.00015 2.67525 R50 2.08313 -0.00058 0.00032 -0.00038 -0.00006 2.08307 R51 2.08877 -0.00020 -0.00004 -0.00012 -0.00016 2.08861 R52 1.92354 -0.00012 -0.00008 -0.00028 -0.00036 1.92318 R53 1.93010 -0.00016 -0.00007 -0.00045 -0.00052 1.92958 R54 2.89781 -0.00025 0.00054 -0.00045 0.00009 2.89790 R55 2.87903 0.00069 0.00000 0.00021 0.00022 2.87925 R56 2.06894 -0.00041 -0.00002 -0.00033 -0.00036 2.06858 R57 2.88804 0.00091 -0.00014 -0.00062 -0.00077 2.88727 R58 2.68966 0.00156 -0.00038 0.00053 0.00015 2.68981 R59 2.07934 -0.00024 0.00017 -0.00015 0.00002 2.07937 R60 1.83554 0.00040 -0.00006 -0.00014 -0.00019 1.83534 R61 1.83228 0.00012 0.00004 -0.00000 0.00003 1.83232 R62 1.82977 0.00027 0.00004 0.00019 0.00023 1.83000 R63 2.71525 0.00004 -0.00051 -0.00049 -0.00100 2.71425 R64 2.07908 0.00013 0.00018 -0.00020 -0.00002 2.07907 R65 2.78172 0.00044 0.00322 -0.00230 0.00092 2.78264 R66 2.07269 -0.00038 -0.00064 0.00070 0.00006 2.07275 R67 2.08589 -0.00043 -0.00013 0.00057 0.00044 2.08633 R68 1.83990 -0.00121 0.00035 0.00011 0.00047 1.84036 R69 1.82849 0.00047 -0.00002 0.00038 0.00035 1.82885 R70 1.92601 -0.00064 0.00010 -0.00073 -0.00063 1.92538 R71 1.92464 -0.00073 0.00025 -0.00100 -0.00075 1.92389 A1 1.87974 -0.00185 -0.00441 -0.00076 -0.00516 1.87458 A2 1.97658 0.00118 -0.00044 0.00509 0.00461 1.98120 A3 1.91172 -0.00013 0.00067 -0.00206 -0.00138 1.91034 A4 1.87460 0.00130 0.00184 -0.00040 0.00147 1.87606 A5 1.91714 0.00001 0.00216 -0.00199 0.00015 1.91729 A6 1.90325 -0.00051 0.00026 -0.00003 0.00023 1.90347 A7 1.98621 -0.00154 0.00198 -0.00100 0.00091 1.98712 A8 1.88394 0.00321 -0.00378 0.00129 -0.00247 1.88147 A9 1.85158 0.00068 -0.00240 -0.00072 -0.00310 1.84849 A10 1.90498 -0.00065 0.00146 0.00598 0.00747 1.91244 A11 1.88942 0.00022 0.00108 -0.00444 -0.00337 1.88605 A12 1.94829 -0.00200 0.00166 -0.00138 0.00026 1.94855 A13 2.03216 -0.00011 0.00161 0.00042 0.00203 2.03419 A14 1.90398 -0.00034 0.00044 0.00123 0.00162 1.90560 A15 1.98766 0.00125 0.00010 0.00045 0.00058 1.98824 A16 1.87059 -0.00020 -0.00033 -0.00090 -0.00124 1.86936 A17 1.94165 -0.00077 0.00011 0.00064 0.00077 1.94242 A18 1.89359 0.00010 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-0.00312 -0.00757 2.01774 D125 -2.17485 -0.00012 -0.00449 -0.00559 -0.01008 -2.18494 D126 -0.03940 0.00012 -0.00454 -0.00534 -0.00987 -0.04927 D127 -2.19472 0.00005 -0.00405 -0.00610 -0.01015 -2.20486 D128 -0.11169 -0.00028 -0.00409 -0.00857 -0.01266 -0.12436 D129 2.02376 -0.00004 -0.00414 -0.00832 -0.01245 2.01131 D130 -1.03768 0.00005 -0.00437 0.00728 0.00288 -1.03480 D131 1.09581 0.00021 -0.00417 0.00702 0.00283 1.09865 D132 3.13340 0.00005 -0.00430 0.00710 0.00277 3.13617 D133 3.02015 -0.00001 -0.00407 0.00414 0.00010 3.02025 D134 -1.12954 0.00015 -0.00386 0.00389 0.00005 -1.12949 D135 0.90805 -0.00001 -0.00399 0.00396 -0.00000 0.90804 D136 0.95072 -0.00002 -0.00359 0.00531 0.00172 0.95244 D137 3.08422 0.00014 -0.00338 0.00505 0.00167 3.08589 D138 -1.16138 -0.00002 -0.00352 0.00513 0.00161 -1.15977 D139 -0.81536 0.00042 0.00268 0.00683 0.00953 -0.80584 D140 -2.96463 0.00019 0.00288 0.00778 0.01067 -2.95396 D141 1.26533 0.00021 0.00271 0.00832 0.01104 1.27637 D142 -2.96341 0.00027 0.00103 0.00378 0.00481 -2.95860 D143 1.17051 0.00004 0.00123 0.00472 0.00596 1.17647 D144 -0.88271 0.00005 0.00107 0.00526 0.00633 -0.87639 D145 1.23230 -0.00005 0.00207 0.00392 0.00598 1.23828 D146 -0.91697 -0.00028 0.00227 0.00487 0.00713 -0.90984 D147 -2.97019 -0.00027 0.00210 0.00541 0.00750 -2.96269 D148 2.91113 -0.00018 -0.00007 -0.01184 -0.01190 2.89923 D149 -1.33832 -0.00011 0.00007 -0.00960 -0.00951 -1.34783 D150 -1.22574 -0.00024 0.00100 -0.00788 -0.00689 -1.23263 D151 0.80800 -0.00017 0.00115 -0.00564 -0.00450 0.80350 D152 0.87148 -0.00005 0.00024 -0.00874 -0.00850 0.86298 D153 2.90522 0.00002 0.00038 -0.00649 -0.00611 2.89910 D154 1.15329 -0.00001 0.00370 0.00448 0.00818 1.16147 D155 -2.95997 0.00038 0.00462 0.01144 0.01606 -2.94391 D156 -0.92422 0.00027 0.00349 0.00836 0.01184 -0.91238 D157 -0.95410 -0.00058 0.00196 0.00447 0.00645 -0.94765 D158 -3.08691 -0.00037 0.00096 0.00298 0.00395 -3.08297 D159 1.12044 -0.00036 0.00097 0.00093 0.00190 1.12234 D160 -3.09982 -0.00062 0.00488 0.00597 0.01086 -3.08896 D161 1.05055 -0.00041 0.00387 0.00448 0.00836 1.05890 D162 -1.02529 -0.00040 0.00389 0.00242 0.00631 -1.01898 D163 1.05212 -0.00036 0.00285 0.00924 0.01210 1.06422 D164 -1.08069 -0.00016 0.00185 0.00776 0.00960 -1.07110 D165 3.12665 -0.00014 0.00186 0.00570 0.00755 3.13421 D166 -2.89234 -0.00055 0.00395 -0.00989 -0.00593 -2.89827 D167 -0.76697 0.00035 0.00134 -0.00840 -0.00706 -0.77403 D168 1.33743 -0.00036 0.00236 -0.01172 -0.00936 1.32807 D169 1.10992 0.00001 0.00024 0.00187 0.00214 1.11206 D170 -3.06158 -0.00001 0.00021 0.00142 0.00160 -3.05998 D171 -1.02550 0.00001 0.00035 0.00161 0.00196 -1.02354 D172 2.90787 0.00026 0.00479 0.01614 0.02092 2.92879 D173 0.78758 0.00005 0.00512 0.01631 0.02143 0.80901 D174 -1.30045 0.00022 0.00463 0.01661 0.02124 -1.27921 D175 -0.99791 -0.00068 -0.00261 -0.01063 -0.01323 -1.01114 D176 -3.05613 -0.00093 -0.00068 -0.00568 -0.00634 -3.06247 D177 1.07559 -0.00060 -0.00189 -0.00985 -0.01174 1.06385 D178 -3.06982 -0.00023 -0.00085 -0.02117 -0.02200 -3.09182 D179 1.15515 -0.00049 0.00108 -0.01622 -0.01512 1.14004 D180 -0.99631 -0.00015 -0.00013 -0.02039 -0.02051 -1.01682 D181 1.07492 -0.00027 -0.00292 -0.01561 -0.01854 1.05639 D182 -0.98329 -0.00052 -0.00099 -0.01066 -0.01166 -0.99495 D183 -3.13476 -0.00018 -0.00220 -0.01483 -0.01705 3.13138 D184 1.05868 0.00007 0.01497 -0.01687 -0.00191 1.05677 D185 3.11551 -0.00035 0.01395 -0.02220 -0.00824 3.10727 D186 -1.11845 -0.00011 0.01255 -0.01951 -0.00698 -1.12543 D187 3.14048 0.00050 0.01174 -0.01114 0.00061 3.14109 D188 -1.08588 0.00007 0.01073 -0.01647 -0.00572 -1.09160 D189 0.96335 0.00032 0.00932 -0.01379 -0.00446 0.95888 D190 -0.99005 0.00005 0.01503 -0.01487 0.00016 -0.98989 D191 1.06678 -0.00037 0.01402 -0.02019 -0.00617 1.06061 D192 3.11600 -0.00013 0.01261 -0.01751 -0.00491 3.11109 D193 0.95251 -0.00013 0.00153 0.00573 0.00724 0.95975 D194 3.08756 -0.00019 0.00175 0.00520 0.00696 3.09451 D195 -1.12856 0.00000 0.00137 0.00522 0.00659 -1.12197 D196 3.04929 -0.00016 0.00345 0.00769 0.01113 3.06041 D197 -1.09885 -0.00021 0.00368 0.00715 0.01084 -1.08801 D198 0.96822 -0.00002 0.00330 0.00717 0.01047 0.97869 D199 -1.11347 -0.00043 0.00231 0.00586 0.00816 -1.10531 D200 1.02157 -0.00048 0.00253 0.00532 0.00788 1.02945 D201 3.08864 -0.00029 0.00216 0.00534 0.00751 3.09615 D202 2.97341 0.00061 -0.00246 0.02715 0.02468 2.99808 D203 0.83931 0.00132 -0.00455 0.02476 0.02023 0.85953 D204 -1.26302 0.00117 -0.00283 0.02963 0.02680 -1.23621 D205 -1.59906 0.00070 0.00622 0.03863 0.04482 -1.55424 D206 2.59679 0.00045 0.00719 0.04413 0.05134 2.64813 D207 0.54577 0.00020 0.00724 0.04330 0.05054 0.59631 D208 -1.30706 0.00076 -0.02077 0.05236 0.03165 -1.27541 D209 2.94880 -0.00055 -0.02889 0.03858 0.00967 2.95846 D210 2.93245 0.00020 -0.01937 0.05702 0.03769 2.97014 D211 0.90513 -0.00111 -0.02749 0.04324 0.01571 0.92083 D212 0.83987 0.00047 -0.02003 0.05844 0.03844 0.87831 D213 -1.18746 -0.00084 -0.02815 0.04466 0.01645 -1.17100 Item Value Threshold Converged? Maximum Force 0.007007 0.002500 NO RMS Force 0.000795 0.001667 YES Maximum Displacement 0.275932 0.010000 NO RMS Displacement 0.050794 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877095 1.388947 0.006552 2 6 0 -0.480250 0.699274 0.098576 3 8 0 1.799953 0.448405 -0.578472 4 6 0 0.869031 2.639709 -0.881048 5 6 0 -1.645424 1.656250 0.424999 6 8 0 -0.391635 -0.299279 1.099372 7 6 0 2.666911 -0.188417 0.290025 8 6 0 -0.256607 3.574273 -0.424113 9 7 0 2.155798 3.341045 -0.931718 10 8 0 -2.894627 0.941114 0.448908 11 6 0 -1.649133 2.907276 -0.473689 12 8 0 3.762814 0.724962 0.501854 13 6 0 3.178832 -1.504604 -0.363188 14 6 0 -3.424648 0.415494 -0.732393 15 7 0 -2.765857 3.784423 -0.121130 16 6 0 5.015990 0.189932 0.903982 17 6 0 4.468759 -1.198335 -1.137217 18 8 0 2.216207 -2.108567 -1.196770 19 8 0 -2.898829 -0.882931 -1.011716 20 6 0 -4.950752 0.280637 -0.591271 21 6 0 5.569412 -0.826807 -0.141340 22 6 0 4.999963 -0.382316 2.323025 23 7 0 4.770893 -2.322463 -2.031173 24 6 0 -3.055781 -1.814673 0.073533 25 6 0 -5.259389 -0.740380 0.501957 26 8 0 -5.538901 1.535669 -0.321253 27 8 0 6.657619 -0.310941 -0.904871 28 8 0 4.639315 0.656179 3.214996 29 6 0 -4.558442 -2.072226 0.238778 30 6 0 -2.207562 -3.034494 -0.264125 31 8 0 -6.672210 -0.904180 0.557958 32 8 0 -4.876347 -2.910908 1.360634 33 7 0 -0.799858 -2.620837 -0.388792 34 1 0 1.215719 1.666313 1.014352 35 1 0 -0.665066 0.262925 -0.895180 36 1 0 0.649821 2.307535 -1.905958 37 1 0 -1.522869 1.966840 1.469983 38 1 0 -0.444062 -1.184230 0.654693 39 1 0 2.174590 -0.385786 1.250283 40 1 0 -0.059795 3.917975 0.605062 41 1 0 -0.253170 4.469261 -1.057844 42 1 0 2.879958 2.638211 -1.087298 43 1 0 2.359049 3.713892 -0.002247 44 1 0 -1.819834 2.595281 -1.513958 45 1 0 3.422730 -2.203031 0.460885 46 1 0 -3.172967 1.022489 -1.604670 47 1 0 -2.689624 4.656189 -0.644182 48 1 0 -2.710314 4.037194 0.865842 49 1 0 5.680979 1.060611 0.912600 50 1 0 4.284986 -0.326779 -1.774257 51 1 0 2.753201 -2.501161 -1.917848 52 1 0 -5.319331 -0.124666 -1.548126 53 1 0 5.888369 -1.750817 0.376848 54 1 0 4.298575 -1.230460 2.384707 55 1 0 6.007346 -0.778247 2.546606 56 1 0 5.478846 -2.039297 -2.705219 57 1 0 5.172470 -3.098415 -1.502718 58 1 0 -2.654304 -1.370021 0.989695 59 1 0 -4.883513 -0.336228 1.453879 60 1 0 -6.444709 1.346851 -0.026072 61 1 0 7.397914 -0.136685 -0.303403 62 1 0 4.440088 0.261328 4.076500 63 1 0 -4.960285 -2.509303 -0.687459 64 1 0 -2.292734 -3.736071 0.574693 65 1 0 -2.595629 -3.536302 -1.167725 66 1 0 -6.812844 -1.651928 1.165853 67 1 0 -4.861370 -3.833580 1.068987 68 1 0 -0.676412 -2.101665 -1.256728 69 1 0 -0.167543 -3.416817 -0.444268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2217192 0.0667436 0.0578818 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4075.8520570965 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92014404 A.U. after 11 cycles Convg = 0.5546D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004729392 RMS 0.000804526 Step number 58 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.78D-01 RLast= 2.93D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00123 0.00228 0.00281 0.00327 0.00365 Eigenvalues --- 0.00490 0.00525 0.00598 0.00694 0.00703 Eigenvalues --- 0.00767 0.00777 0.00901 0.00991 0.01124 Eigenvalues --- 0.01141 0.01269 0.01300 0.01358 0.01421 Eigenvalues --- 0.01448 0.01592 0.01822 0.01976 0.02110 Eigenvalues --- 0.02709 0.02919 0.03034 0.03223 0.03427 Eigenvalues --- 0.03693 0.03818 0.04058 0.04156 0.04225 Eigenvalues --- 0.04250 0.04341 0.04375 0.04430 0.04522 Eigenvalues --- 0.04545 0.04639 0.04730 0.04741 0.04815 Eigenvalues --- 0.04888 0.04950 0.04961 0.05027 0.05140 Eigenvalues --- 0.05183 0.05210 0.05247 0.05316 0.05372 Eigenvalues --- 0.05451 0.05586 0.05678 0.05746 0.05771 Eigenvalues --- 0.05889 0.05935 0.06004 0.06145 0.06390 Eigenvalues --- 0.06549 0.06637 0.06750 0.06757 0.06975 Eigenvalues --- 0.07103 0.07246 0.07340 0.07532 0.07945 Eigenvalues --- 0.08334 0.08515 0.08715 0.09079 0.09234 Eigenvalues --- 0.09548 0.10074 0.10427 0.10672 0.11020 Eigenvalues --- 0.11138 0.11637 0.12550 0.12703 0.12895 Eigenvalues --- 0.13739 0.13961 0.14823 0.15467 0.15740 Eigenvalues --- 0.15952 0.15987 0.15997 0.16016 0.16027 Eigenvalues --- 0.16031 0.16070 0.16094 0.16178 0.16228 Eigenvalues --- 0.16253 0.16430 0.16533 0.16606 0.16821 Eigenvalues --- 0.17168 0.17652 0.18018 0.18197 0.18827 Eigenvalues --- 0.19298 0.19550 0.19860 0.20395 0.20718 Eigenvalues --- 0.21002 0.21399 0.21731 0.22384 0.23524 Eigenvalues --- 0.25172 0.25602 0.25956 0.26066 0.26691 Eigenvalues --- 0.26850 0.27091 0.27116 0.27243 0.27411 Eigenvalues --- 0.27761 0.27980 0.28326 0.28595 0.29176 Eigenvalues --- 0.31546 0.31968 0.32991 0.34004 0.34136 Eigenvalues --- 0.34166 0.34224 0.34289 0.34303 0.34335 Eigenvalues --- 0.34368 0.34374 0.34416 0.34430 0.34465 Eigenvalues --- 0.34480 0.34533 0.34585 0.34674 0.34691 Eigenvalues --- 0.34726 0.35049 0.35246 0.35342 0.35668 Eigenvalues --- 0.35701 0.36081 0.36507 0.36846 0.37762 Eigenvalues --- 0.38077 0.38756 0.39225 0.40058 0.40789 Eigenvalues --- 0.41255 0.41464 0.41789 0.41989 0.42490 Eigenvalues --- 0.43901 0.43961 0.43979 0.44014 0.44070 Eigenvalues --- 0.44112 0.44195 0.44253 0.44662 0.45628 Eigenvalues --- 0.49312 0.51279 0.51402 0.51475 0.51514 Eigenvalues --- 0.51606 0.51872 0.55371 0.71233 1.46891 Eigenvalues --- 4.448141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.699 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.10765 -0.10765 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 58 vectors. Iteration 1 RMS(Cart)= 0.05841332 RMS(Int)= 0.00077067 Iteration 2 RMS(Cart)= 0.00170043 RMS(Int)= 0.00005392 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00005391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88238 0.00473 -0.00017 0.00310 0.00294 2.88532 R2 2.72444 -0.00024 -0.00006 -0.00009 -0.00015 2.72429 R3 2.89832 0.00045 0.00005 0.00090 0.00096 2.89927 R4 2.07634 -0.00015 0.00004 0.00004 0.00008 2.07642 R5 2.91532 0.00136 0.00006 0.00122 0.00127 2.91659 R6 2.67685 0.00215 -0.00035 -0.00086 -0.00121 2.67564 R7 2.08051 -0.00203 0.00013 -0.00026 -0.00013 2.08038 R8 2.61264 0.00075 -0.00012 0.00200 0.00188 2.61452 R9 2.89644 -0.00097 0.00013 0.00015 0.00027 2.89671 R10 2.77102 0.00024 0.00001 0.00018 0.00019 2.77121 R11 2.07770 0.00038 -0.00003 -0.00013 -0.00016 2.07754 R12 2.72048 0.00011 0.00010 0.00183 0.00194 2.72242 R13 2.91086 0.00071 -0.00014 -0.00076 -0.00091 2.90996 R14 2.07309 0.00056 0.00003 -0.00017 -0.00014 2.07295 R15 1.87419 0.00041 0.00030 0.00194 0.00224 1.87643 R16 2.72549 0.00044 0.00003 -0.00001 -0.00006 2.72543 R17 2.94039 -0.00023 -0.00013 -0.00354 -0.00374 2.93665 R18 2.07305 -0.00082 -0.00001 -0.00060 -0.00061 2.07244 R19 2.91929 0.00010 0.00014 -0.00053 -0.00040 2.91889 R20 2.08390 -0.00004 -0.00004 -0.00048 -0.00052 2.08338 R21 2.07236 0.00008 -0.00001 0.00003 0.00001 2.07237 R22 1.92955 -0.00002 0.00002 0.00010 0.00012 1.92966 R23 1.93108 0.00007 0.00001 0.00008 0.00009 1.93117 R24 2.64067 -0.00004 0.00011 0.00043 0.00054 2.64121 R25 2.76492 -0.00013 -0.00015 -0.00042 -0.00057 2.76435 R26 2.07753 0.00019 0.00009 0.00056 0.00065 2.07818 R27 2.68475 0.00068 0.00012 0.00025 0.00037 2.68512 R28 2.90110 0.00084 -0.00010 0.00041 0.00035 2.90145 R29 2.66329 0.00060 0.00021 0.00228 0.00249 2.66578 R30 2.09272 -0.00000 -0.00016 -0.00094 -0.00110 2.09162 R31 2.69934 0.00373 0.00027 0.00207 0.00234 2.70169 R32 2.90741 0.00138 -0.00007 0.00082 0.00074 2.90815 R33 2.06374 0.00066 -0.00025 -0.00083 -0.00108 2.06266 R34 1.92657 -0.00017 0.00001 -0.00028 -0.00027 1.92629 R35 1.92816 -0.00032 -0.00006 -0.00096 -0.00102 1.92714 R36 2.94745 0.00030 0.00002 -0.00012 -0.00004 2.94741 R37 2.89160 0.00102 0.00002 0.00069 0.00071 2.89230 R38 2.07041 0.00021 -0.00002 -0.00011 -0.00013 2.07028 R39 2.89149 -0.00013 0.00003 -0.00110 -0.00101 2.89048 R40 2.77353 -0.00025 0.00002 -0.00009 -0.00007 2.77346 R41 2.06940 -0.00012 0.00001 0.00013 0.00013 2.06954 R42 1.85390 0.00015 -0.00001 0.00016 0.00015 1.85406 R43 2.71920 -0.00036 0.00006 0.00155 0.00162 2.72082 R44 2.88632 0.00086 -0.00006 -0.00019 -0.00025 2.88607 R45 2.66842 -0.00172 0.00013 0.00168 0.00181 2.67023 R46 2.08358 0.00035 -0.00008 -0.00056 -0.00064 2.08295 R47 2.69463 -0.00015 0.00002 0.00046 0.00049 2.69511 R48 2.09073 -0.00009 0.00000 -0.00045 -0.00045 2.09028 R49 2.67525 0.00013 0.00002 -0.00028 -0.00027 2.67498 R50 2.08307 -0.00047 -0.00001 0.00055 0.00054 2.08362 R51 2.08861 -0.00017 -0.00002 -0.00007 -0.00009 2.08853 R52 1.92318 -0.00004 -0.00004 -0.00027 -0.00031 1.92287 R53 1.92958 0.00003 -0.00006 -0.00015 -0.00020 1.92938 R54 2.89790 -0.00099 0.00001 -0.00014 -0.00012 2.89778 R55 2.87925 0.00075 0.00002 -0.00017 -0.00015 2.87909 R56 2.06858 -0.00024 -0.00004 -0.00015 -0.00019 2.06839 R57 2.88727 0.00083 -0.00008 -0.00013 -0.00021 2.88705 R58 2.68981 0.00122 0.00002 -0.00055 -0.00054 2.68927 R59 2.07937 -0.00015 0.00000 0.00020 0.00020 2.07957 R60 1.83534 0.00056 -0.00002 0.00013 0.00011 1.83546 R61 1.83232 0.00012 0.00000 0.00011 0.00011 1.83243 R62 1.83000 0.00020 0.00002 0.00029 0.00032 1.83032 R63 2.71425 0.00004 -0.00011 -0.00111 -0.00122 2.71303 R64 2.07907 0.00014 -0.00000 0.00036 0.00035 2.07942 R65 2.78264 -0.00155 0.00010 -0.00261 -0.00251 2.78013 R66 2.07275 -0.00033 0.00001 -0.00023 -0.00022 2.07252 R67 2.08633 -0.00057 0.00005 0.00017 0.00022 2.08655 R68 1.84036 -0.00152 0.00005 0.00013 0.00018 1.84055 R69 1.82885 0.00041 0.00004 0.00056 0.00060 1.82945 R70 1.92538 -0.00058 -0.00007 -0.00068 -0.00075 1.92463 R71 1.92389 -0.00098 -0.00008 -0.00157 -0.00165 1.92224 A1 1.87458 -0.00071 -0.00056 0.00011 -0.00039 1.87419 A2 1.98120 0.00100 0.00050 0.00691 0.00725 1.98845 A3 1.91034 -0.00031 -0.00015 -0.00201 -0.00213 1.90822 A4 1.87606 0.00041 0.00016 -0.00340 -0.00319 1.87288 A5 1.91729 -0.00012 0.00002 -0.00139 -0.00141 1.91588 A6 1.90347 -0.00029 0.00002 -0.00041 -0.00035 1.90312 A7 1.98712 -0.00156 0.00010 0.00174 0.00169 1.98881 A8 1.88147 0.00248 -0.00027 0.00251 0.00231 1.88377 A9 1.84849 0.00050 -0.00033 -0.00030 -0.00062 1.84787 A10 1.91244 -0.00076 0.00080 0.00116 0.00201 1.91445 A11 1.88605 0.00050 -0.00036 -0.00309 -0.00343 1.88262 A12 1.94855 -0.00120 0.00003 -0.00216 -0.00216 1.94639 A13 2.03419 0.00059 0.00022 0.00249 0.00271 2.03689 A14 1.90560 -0.00042 0.00017 0.00338 0.00343 1.90903 A15 1.98824 0.00128 0.00006 -0.00064 -0.00051 1.98773 A16 1.86936 -0.00019 -0.00013 0.00009 -0.00004 1.86932 A17 1.94242 -0.00090 0.00008 0.00012 0.00024 1.94266 A18 1.89198 0.00032 -0.00017 -0.00208 -0.00223 1.88975 A19 1.86215 -0.00009 -0.00004 -0.00113 -0.00120 1.86095 A20 1.92916 0.00199 -0.00039 -0.00184 -0.00214 1.92702 A21 1.96294 -0.00025 -0.00098 -0.00545 -0.00658 1.95636 A22 1.86795 0.00010 0.00030 0.00408 0.00441 1.87236 A23 1.99440 -0.00077 0.00042 0.00564 0.00613 2.00052 A24 1.79441 -0.00060 0.00040 -0.00194 -0.00157 1.79284 A25 1.90295 -0.00051 0.00041 -0.00008 0.00035 1.90329 A26 1.88485 0.00241 -0.00031 -0.00154 -0.00185 1.88300 A27 1.85151 0.00032 0.00019 0.00148 0.00181 1.85331 A28 1.90945 0.00051 -0.00034 -0.00466 -0.00487 1.90459 A29 1.92978 -0.00034 0.00001 -0.00159 -0.00165 1.92814 A30 1.92555 -0.00058 0.00037 0.00266 0.00261 1.92816 A31 1.90327 0.00040 -0.00013 0.00131 0.00132 1.90459 A32 1.94221 -0.00029 -0.00010 0.00087 0.00085 1.94306 A33 1.97053 0.00034 -0.00041 -0.00627 -0.00684 1.96369 A34 1.91473 -0.00026 0.00035 0.00242 0.00282 1.91756 A35 1.89973 0.00006 -0.00024 -0.00017 -0.00036 1.89938 A36 1.90223 -0.00001 0.00016 0.00286 0.00305 1.90528 A37 1.91415 -0.00020 0.00009 0.00036 0.00050 1.91465 A38 1.85918 0.00006 0.00009 0.00121 0.00127 1.86045 A39 1.87381 0.00046 -0.00000 -0.00136 -0.00137 1.87245 A40 1.89401 -0.00013 -0.00006 -0.00021 -0.00027 1.89374 A41 1.82211 0.00009 -0.00016 0.00108 0.00092 1.82303 A42 2.09664 -0.00163 -0.00052 -0.00462 -0.00514 2.09149 A43 1.90685 0.00137 -0.00074 -0.00550 -0.00643 1.90043 A44 1.92639 -0.00078 0.00057 0.00389 0.00455 1.93094 A45 1.89858 -0.00020 0.00013 0.00044 0.00056 1.89914 A46 2.00581 -0.00075 0.00053 0.00409 0.00471 2.01052 A47 1.86801 -0.00026 -0.00052 -0.00505 -0.00555 1.86246 A48 1.85421 0.00062 0.00001 0.00194 0.00192 1.85612 A49 2.06385 0.00002 0.00045 0.01050 0.01047 2.07433 A50 1.89584 0.00105 -0.00049 -0.00284 -0.00360 1.89223 A51 1.96717 -0.00108 0.00030 -0.00069 -0.00025 1.96692 A52 1.86873 -0.00001 0.00033 0.00066 0.00102 1.86975 A53 1.94034 -0.00016 -0.00009 0.00165 0.00166 1.94199 A54 1.89226 -0.00059 0.00048 0.00244 0.00298 1.89524 A55 1.89683 0.00080 -0.00050 -0.00110 -0.00166 1.89517 A56 1.94722 0.00455 -0.00013 0.00181 0.00169 1.94892 A57 1.90886 -0.00153 -0.00059 -0.00486 -0.00545 1.90341 A58 1.95923 -0.00115 -0.00004 0.00051 0.00046 1.95969 A59 1.87905 -0.00211 0.00039 0.00288 0.00325 1.88230 A60 1.83818 -0.00119 0.00037 0.00080 0.00118 1.83935 A61 1.92898 0.00148 0.00006 -0.00078 -0.00072 1.92827 A62 1.90915 0.00027 0.00012 0.00335 0.00345 1.91260 A63 1.91777 0.00031 0.00027 0.00527 0.00552 1.92329 A64 1.85497 0.00008 0.00020 0.00351 0.00368 1.85865 A65 1.94848 0.00060 0.00015 0.00527 0.00530 1.95378 A66 1.97587 -0.00017 0.00015 -0.00273 -0.00251 1.97336 A67 1.81144 -0.00014 -0.00007 -0.00074 -0.00079 1.81066 A68 1.96217 -0.00055 -0.00004 -0.00057 -0.00061 1.96156 A69 1.88384 0.00013 -0.00002 -0.00218 -0.00213 1.88171 A70 1.87157 0.00016 -0.00020 0.00070 0.00047 1.87204 A71 1.90148 -0.00038 0.00020 -0.00112 -0.00102 1.90046 A72 1.90421 0.00046 0.00014 0.00261 0.00280 1.90701 A73 1.88712 -0.00026 -0.00033 -0.00171 -0.00203 1.88509 A74 2.02008 -0.00014 0.00022 -0.00104 -0.00075 2.01933 A75 1.88188 0.00008 -0.00018 0.00058 0.00038 1.88225 A76 1.86482 0.00022 -0.00010 0.00058 0.00046 1.86528 A77 1.80530 -0.00020 -0.00039 0.00044 0.00005 1.80535 A78 1.98336 -0.00015 -0.00005 -0.00273 -0.00280 1.98056 A79 1.90147 0.00161 0.00016 0.00321 0.00334 1.90481 A80 1.93134 -0.00055 -0.00046 -0.00131 -0.00176 1.92959 A81 1.85897 -0.00004 0.00053 0.00098 0.00151 1.86048 A82 1.95315 -0.00056 0.00001 -0.00179 -0.00177 1.95137 A83 1.88376 -0.00065 -0.00019 0.00001 -0.00018 1.88357 A84 1.93203 0.00024 -0.00000 -0.00087 -0.00088 1.93115 A85 1.91691 -0.00007 0.00011 0.00270 0.00267 1.91958 A86 1.97558 0.00043 -0.00002 0.00021 0.00024 1.97581 A87 1.91009 -0.00030 0.00001 -0.00191 -0.00187 1.90822 A88 1.86324 -0.00036 -0.00026 -0.00003 -0.00023 1.86301 A89 1.88539 0.00021 0.00015 -0.00103 -0.00085 1.88454 A90 1.91020 0.00008 0.00002 0.00005 0.00004 1.91024 A91 1.88877 -0.00006 0.00007 0.00070 0.00077 1.88954 A92 1.92442 0.00027 -0.00008 -0.00181 -0.00189 1.92253 A93 1.88812 -0.00015 0.00001 0.00084 0.00084 1.88896 A94 1.94665 0.00003 0.00000 0.00076 0.00076 1.94741 A95 1.94714 0.00008 -0.00003 -0.00074 -0.00077 1.94637 A96 1.86816 -0.00017 0.00003 0.00021 0.00024 1.86839 A97 1.91082 0.00020 0.00002 -0.00119 -0.00116 1.90966 A98 1.92599 -0.00045 0.00025 -0.00020 0.00005 1.92604 A99 1.85525 0.00012 0.00008 0.00018 0.00026 1.85552 A100 1.87224 0.00135 -0.00048 -0.00128 -0.00180 1.87044 A101 1.86559 -0.00082 0.00073 0.00445 0.00518 1.87077 A102 1.90519 -0.00009 -0.00025 -0.00500 -0.00525 1.89994 A103 2.02076 -0.00138 0.00058 0.00525 0.00584 2.02660 A104 1.91498 -0.00048 0.00002 -0.00057 -0.00056 1.91442 A105 1.88232 0.00144 -0.00061 -0.00330 -0.00391 1.87841 A106 1.94627 -0.00160 0.00030 0.00233 0.00261 1.94888 A107 1.88143 0.00059 0.00019 0.00010 0.00029 1.88171 A108 1.88037 0.00043 0.00007 -0.00102 -0.00094 1.87943 A109 1.94103 -0.00004 -0.00004 0.00111 0.00108 1.94211 A110 1.88859 0.00115 -0.00058 -0.00171 -0.00229 1.88630 A111 1.92548 -0.00055 0.00007 -0.00087 -0.00081 1.92467 A112 1.84813 -0.00111 -0.00008 -0.00016 -0.00024 1.84789 A113 1.89181 0.00004 -0.00003 0.00023 0.00019 1.89200 A114 1.89002 -0.00019 -0.00005 -0.00019 -0.00023 1.88978 A115 1.89833 0.00061 -0.00049 -0.00269 -0.00320 1.89513 A116 1.98135 -0.00040 0.00048 0.00399 0.00446 1.98581 A117 1.91124 -0.00059 0.00015 0.00055 0.00070 1.91194 A118 1.84722 0.00065 -0.00057 -0.00465 -0.00520 1.84202 A119 1.90049 -0.00039 0.00030 0.00247 0.00278 1.90327 A120 1.92277 0.00016 0.00010 0.00014 0.00023 1.92300 A121 1.90293 0.00073 -0.00053 -0.00431 -0.00484 1.89809 A122 1.87484 0.00046 -0.00018 0.00115 0.00095 1.87579 A123 1.92793 -0.00053 0.00068 0.00346 0.00414 1.93207 A124 1.89512 -0.00035 -0.00025 -0.00394 -0.00419 1.89092 A125 1.97623 -0.00034 0.00036 0.00323 0.00360 1.97983 A126 1.88377 0.00007 -0.00011 0.00025 0.00014 1.88391 A127 1.82994 0.00166 0.00011 0.00099 0.00110 1.83104 A128 1.89430 -0.00067 0.00023 -0.00000 0.00023 1.89453 A129 1.90826 0.00108 0.00071 0.00475 0.00541 1.91367 A130 1.95922 0.00115 0.00121 0.00622 0.00739 1.96661 A131 1.85118 -0.00080 0.00098 0.00486 0.00575 1.85693 D1 -2.92885 -0.00045 0.00086 0.02298 0.02387 -2.90498 D2 1.22882 -0.00025 -0.00004 0.01856 0.01853 1.24735 D3 -0.85904 -0.00038 0.00025 0.01996 0.02020 -0.83884 D4 -0.85751 0.00018 0.00098 0.02295 0.02397 -0.83355 D5 -2.98304 0.00038 0.00009 0.01853 0.01863 -2.96441 D6 1.21229 0.00025 0.00037 0.01993 0.02030 1.23259 D7 1.27354 0.00028 0.00125 0.02571 0.02696 1.30050 D8 -0.85198 0.00048 0.00035 0.02128 0.02162 -0.83036 D9 -2.93984 0.00035 0.00063 0.02269 0.02329 -2.91655 D10 -1.78105 0.00091 -0.00092 0.02704 0.02606 -1.75499 D11 2.36426 -0.00011 -0.00128 0.02067 0.01945 2.38371 D12 0.29529 0.00006 -0.00141 0.02391 0.02250 0.31779 D13 0.91673 0.00027 -0.00199 -0.02229 -0.02431 0.89242 D14 3.09999 -0.00030 -0.00170 -0.01995 -0.02166 3.07833 D15 -1.12845 0.00022 -0.00181 -0.02166 -0.02346 -1.15191 D16 2.98721 0.00026 -0.00228 -0.02030 -0.02261 2.96460 D17 -1.11271 -0.00031 -0.00199 -0.01796 -0.01996 -1.13267 D18 0.94202 0.00020 -0.00210 -0.01967 -0.02175 0.92027 D19 -1.21814 0.00019 -0.00216 -0.02413 -0.02629 -1.24443 D20 0.96513 -0.00038 -0.00187 -0.02179 -0.02364 0.94149 D21 3.01987 0.00013 -0.00197 -0.02349 -0.02544 2.99443 D22 3.10685 -0.00083 0.00101 0.00252 0.00350 3.11035 D23 0.85465 -0.00124 0.00157 0.00086 0.00235 0.85700 D24 -1.23476 -0.00054 0.00145 0.00151 0.00294 -1.23182 D25 -1.06806 0.00075 0.00131 0.00778 0.00909 -1.05896 D26 2.96293 0.00034 0.00187 0.00612 0.00794 2.97087 D27 0.87352 0.00104 0.00175 0.00677 0.00853 0.88205 D28 1.05865 -0.00086 0.00161 0.00392 0.00555 1.06419 D29 -1.19355 -0.00127 0.00217 0.00226 0.00439 -1.18916 D30 3.00023 -0.00057 0.00205 0.00291 0.00498 3.00521 D31 -1.94263 -0.00059 -0.00402 0.02983 0.02576 -1.91687 D32 2.16939 0.00021 -0.00448 0.02531 0.02088 2.19027 D33 0.08060 0.00084 -0.00457 0.02978 0.02520 0.10581 D34 -1.44225 -0.00092 -0.00278 -0.01779 -0.02077 -1.46301 D35 2.76397 -0.00069 -0.00316 -0.01933 -0.02231 2.74166 D36 0.61897 -0.00043 -0.00281 -0.01622 -0.01902 0.59995 D37 -1.01821 0.00037 0.00034 -0.00016 0.00026 -1.01794 D38 1.10712 0.00039 0.00051 0.00098 0.00151 1.10863 D39 3.13515 0.00036 0.00068 0.00368 0.00441 3.13955 D40 3.05530 -0.00033 0.00007 -0.00193 -0.00182 3.05348 D41 -1.10256 -0.00031 0.00024 -0.00079 -0.00057 -1.10312 D42 0.92547 -0.00034 0.00041 0.00191 0.00233 0.92780 D43 1.01261 0.00009 0.00018 0.00064 0.00085 1.01346 D44 3.13794 0.00012 0.00035 0.00178 0.00210 3.14004 D45 -1.11722 0.00008 0.00052 0.00448 0.00499 -1.11223 D46 0.81585 0.00052 0.00078 0.00092 0.00173 0.81758 D47 -1.14420 0.00025 0.00100 0.00043 0.00146 -1.14274 D48 2.97938 0.00022 0.00113 0.00504 0.00613 2.98551 D49 1.01933 -0.00005 0.00134 0.00455 0.00586 1.02519 D50 -1.24303 0.00007 0.00094 0.00192 0.00286 -1.24018 D51 3.08010 -0.00020 0.00115 0.00143 0.00259 3.08269 D52 -1.18900 -0.00190 -0.00205 -0.04198 -0.04397 -1.23297 D53 1.04614 -0.00116 -0.00337 -0.04639 -0.04981 0.99633 D54 3.10551 -0.00253 -0.00243 -0.04490 -0.04733 3.05818 D55 -0.91465 0.00006 -0.00317 -0.02559 -0.02872 -0.94337 D56 -3.13636 0.00058 -0.00372 -0.02965 -0.03335 3.11348 D57 1.11893 0.00040 -0.00413 -0.03443 -0.03856 1.08036 D58 -3.13249 -0.00182 -0.00214 -0.02310 -0.02520 3.12549 D59 0.92899 -0.00130 -0.00269 -0.02716 -0.02983 0.89916 D60 -1.09891 -0.00149 -0.00310 -0.03194 -0.03504 -1.13396 D61 1.15432 -0.00029 -0.00314 -0.02393 -0.02706 1.12725 D62 -1.06739 0.00023 -0.00369 -0.02799 -0.03169 -1.09908 D63 -3.09529 0.00004 -0.00410 -0.03277 -0.03690 -3.13219 D64 -2.72281 0.00012 0.00305 0.05408 0.05717 -2.66564 D65 -0.65647 0.00060 0.00295 0.05080 0.05380 -0.60266 D66 1.48164 0.00013 0.00299 0.05446 0.05742 1.53906 D67 1.58442 0.00012 -0.00236 -0.04214 -0.04448 1.53994 D68 -0.57380 0.00031 -0.00209 -0.04172 -0.04382 -0.61762 D69 -2.65867 -0.00004 -0.00186 -0.04038 -0.04230 -2.70097 D70 -0.44609 -0.00024 -0.00261 -0.04272 -0.04531 -0.49140 D71 -2.60431 -0.00005 -0.00234 -0.04230 -0.04465 -2.64896 D72 1.59400 -0.00040 -0.00212 -0.04097 -0.04312 1.55087 D73 -2.56117 -0.00016 -0.00264 -0.04677 -0.04933 -2.61050 D74 1.56379 0.00003 -0.00237 -0.04634 -0.04866 1.51513 D75 -0.52108 -0.00032 -0.00215 -0.04501 -0.04714 -0.56822 D76 1.02506 0.00020 0.00245 0.02521 0.02762 1.05268 D77 -3.08207 -0.00028 0.00300 0.02902 0.03199 -3.05008 D78 -1.02784 -0.00014 0.00298 0.03040 0.03335 -0.99449 D79 -1.10730 0.00032 0.00216 0.02428 0.02645 -1.08085 D80 1.06876 -0.00016 0.00272 0.02808 0.03082 1.09958 D81 3.12299 -0.00002 0.00269 0.02946 0.03217 -3.12803 D82 -3.13642 0.00037 0.00192 0.02100 0.02290 -3.11352 D83 -0.96036 -0.00012 0.00248 0.02481 0.02728 -0.93309 D84 1.09387 0.00003 0.00245 0.02619 0.02863 1.12249 D85 1.50157 -0.00174 0.00096 0.00432 0.00530 1.50687 D86 -2.70472 -0.00253 0.00099 0.00588 0.00685 -2.69786 D87 -0.55707 -0.00252 0.00061 0.00175 0.00236 -0.55471 D88 3.02284 0.00050 -0.00675 -0.02934 -0.03612 2.98671 D89 0.99277 0.00006 -0.00721 -0.03853 -0.04580 0.94698 D90 0.85707 -0.00014 -0.00662 -0.02826 -0.03482 0.82226 D91 -1.17299 -0.00058 -0.00709 -0.03744 -0.04449 -1.21748 D92 -1.20494 0.00020 -0.00629 -0.02566 -0.03194 -1.23688 D93 3.04818 -0.00024 -0.00675 -0.03485 -0.04161 3.00656 D94 1.03759 -0.00036 -0.00104 -0.02511 -0.02630 1.01129 D95 -1.19767 0.00002 -0.00124 -0.02654 -0.02788 -1.22555 D96 3.06230 -0.00001 -0.00104 -0.02562 -0.02676 3.03554 D97 1.17489 0.00008 0.00081 0.01359 0.01428 1.18917 D98 -2.88791 -0.00004 0.00132 0.01331 0.01456 -2.87335 D99 -0.86590 0.00033 0.00110 0.01445 0.01549 -0.85041 D100 -2.93411 -0.00066 0.00078 0.01184 0.01255 -2.92157 D101 -0.71373 -0.00078 0.00129 0.01156 0.01284 -0.70089 D102 1.30828 -0.00041 0.00107 0.01270 0.01376 1.32205 D103 -0.85007 -0.00014 0.00042 0.01302 0.01340 -0.83667 D104 1.37031 -0.00026 0.00093 0.01273 0.01369 1.38400 D105 -2.89086 0.00011 0.00071 0.01388 0.01462 -2.87625 D106 2.53558 -0.00011 -0.00137 -0.02039 -0.02185 2.51373 D107 0.40221 -0.00057 -0.00088 -0.01741 -0.01820 0.38401 D108 -1.67909 -0.00026 -0.00110 -0.02071 -0.02182 -1.70092 D109 0.94354 0.00042 -0.00000 0.00099 0.00099 0.94453 D110 -1.15100 0.00094 0.00055 0.00404 0.00460 -1.14640 D111 3.07357 0.00085 0.00011 0.00315 0.00327 3.07684 D112 -1.12508 -0.00218 -0.00123 -0.01193 -0.01315 -1.13823 D113 1.02929 -0.00216 -0.00143 -0.01286 -0.01428 1.01501 D114 3.13030 -0.00220 -0.00136 -0.01406 -0.01541 3.11488 D115 0.99358 0.00115 -0.00150 -0.01084 -0.01235 0.98124 D116 -3.13524 0.00117 -0.00169 -0.01178 -0.01347 3.13448 D117 -1.03423 0.00113 -0.00163 -0.01297 -0.01461 -1.04883 D118 2.99260 -0.00067 -0.00081 -0.00869 -0.00951 2.98309 D119 -1.13622 -0.00065 -0.00101 -0.00963 -0.01064 -1.14685 D120 0.96479 -0.00069 -0.00095 -0.01082 -0.01177 0.95302 D121 -0.22482 0.00027 -0.00111 -0.00714 -0.00827 -0.23309 D122 1.85568 0.00005 -0.00138 -0.00516 -0.00655 1.84913 D123 -2.29184 0.00024 -0.00136 -0.00635 -0.00770 -2.29953 D124 2.01774 0.00009 -0.00081 -0.00691 -0.00774 2.01000 D125 -2.18494 -0.00013 -0.00109 -0.00493 -0.00603 -2.19097 D126 -0.04927 0.00005 -0.00106 -0.00612 -0.00718 -0.05645 D127 -2.20486 0.00005 -0.00109 -0.00777 -0.00888 -2.21374 D128 -0.12436 -0.00017 -0.00136 -0.00580 -0.00717 -0.13152 D129 2.01131 0.00001 -0.00134 -0.00699 -0.00831 2.00300 D130 -1.03480 0.00011 0.00031 -0.02681 -0.02655 -1.06135 D131 1.09865 0.00028 0.00030 -0.02655 -0.02629 1.07235 D132 3.13617 0.00014 0.00030 -0.02682 -0.02657 3.10961 D133 3.02025 -0.00010 0.00001 -0.03127 -0.03121 2.98904 D134 -1.12949 0.00006 0.00001 -0.03101 -0.03095 -1.16044 D135 0.90804 -0.00008 -0.00000 -0.03128 -0.03122 0.87682 D136 0.95244 -0.00005 0.00018 -0.02873 -0.02855 0.92389 D137 3.08589 0.00011 0.00018 -0.02846 -0.02829 3.05760 D138 -1.15977 -0.00002 0.00017 -0.02873 -0.02856 -1.18833 D139 -0.80584 0.00049 0.00103 0.01265 0.01372 -0.79212 D140 -2.95396 0.00023 0.00115 0.01081 0.01199 -2.94197 D141 1.27637 0.00021 0.00119 0.01128 0.01249 1.28886 D142 -2.95860 0.00028 0.00052 0.01084 0.01137 -2.94723 D143 1.17647 0.00002 0.00064 0.00899 0.00964 1.18610 D144 -0.87639 0.00000 0.00068 0.00947 0.01014 -0.86625 D145 1.23828 0.00002 0.00064 0.01034 0.01098 1.24927 D146 -0.90984 -0.00024 0.00077 0.00850 0.00925 -0.90059 D147 -2.96269 -0.00026 0.00081 0.00897 0.00975 -2.95294 D148 2.89923 -0.00000 -0.00128 0.00321 0.00195 2.90118 D149 -1.34783 0.00000 -0.00102 0.00261 0.00161 -1.34622 D150 -1.23263 -0.00024 -0.00074 0.00306 0.00230 -1.23033 D151 0.80350 -0.00023 -0.00048 0.00246 0.00196 0.80546 D152 0.86298 -0.00005 -0.00091 0.00357 0.00265 0.86562 D153 2.89910 -0.00005 -0.00066 0.00297 0.00231 2.90141 D154 1.16147 -0.00027 0.00088 0.00700 0.00788 1.16935 D155 -2.94391 -0.00162 0.00173 0.01518 0.01690 -2.92701 D156 -0.91238 -0.00041 0.00127 0.01114 0.01240 -0.89998 D157 -0.94765 -0.00138 0.00069 0.00886 0.00957 -0.93807 D158 -3.08297 -0.00071 0.00042 0.00595 0.00639 -3.07658 D159 1.12234 -0.00062 0.00020 0.00749 0.00770 1.13004 D160 -3.08896 -0.00143 0.00117 0.00948 0.01066 -3.07831 D161 1.05890 -0.00076 0.00090 0.00656 0.00747 1.06637 D162 -1.01898 -0.00067 0.00068 0.00810 0.00878 -1.01020 D163 1.06422 -0.00094 0.00130 0.01169 0.01300 1.07722 D164 -1.07110 -0.00027 0.00103 0.00878 0.00981 -1.06129 D165 3.13421 -0.00018 0.00081 0.01031 0.01112 -3.13786 D166 -2.89827 -0.00072 -0.00064 -0.00053 -0.00116 -2.89943 D167 -0.77403 0.00057 -0.00076 0.00142 0.00065 -0.77339 D168 1.32807 -0.00047 -0.00101 -0.00038 -0.00138 1.32669 D169 1.11206 0.00001 0.00023 -0.00219 -0.00191 1.11015 D170 -3.05998 -0.00006 0.00017 0.00129 0.00140 -3.05858 D171 -1.02354 0.00004 0.00021 0.00009 0.00030 -1.02324 D172 2.92879 0.00030 0.00225 0.02325 0.02550 2.95429 D173 0.80901 -0.00001 0.00231 0.02456 0.02687 0.83587 D174 -1.27921 0.00013 0.00229 0.02428 0.02657 -1.25264 D175 -1.01114 -0.00014 -0.00142 -0.00922 -0.01064 -1.02178 D176 -3.06247 -0.00112 -0.00068 -0.00404 -0.00472 -3.06719 D177 1.06385 -0.00060 -0.00126 -0.00749 -0.00876 1.05509 D178 -3.09182 0.00078 -0.00237 -0.01726 -0.01962 -3.11144 D179 1.14004 -0.00019 -0.00163 -0.01208 -0.01370 1.12634 D180 -1.01682 0.00033 -0.00221 -0.01553 -0.01774 -1.03456 D181 1.05639 0.00027 -0.00200 -0.01624 -0.01824 1.03814 D182 -0.99495 -0.00071 -0.00125 -0.01107 -0.01232 -1.00727 D183 3.13138 -0.00019 -0.00184 -0.01452 -0.01636 3.11502 D184 1.05677 -0.00050 -0.00021 0.03657 0.03635 1.09312 D185 3.10727 -0.00027 -0.00089 0.03025 0.02935 3.13662 D186 -1.12543 -0.00021 -0.00075 0.03312 0.03236 -1.09308 D187 3.14109 -0.00024 0.00007 0.04144 0.04151 -3.10058 D188 -1.09160 -0.00001 -0.00062 0.03511 0.03451 -1.05709 D189 0.95888 0.00005 -0.00048 0.03798 0.03752 0.99640 D190 -0.98989 -0.00070 0.00002 0.04177 0.04178 -0.94811 D191 1.06061 -0.00047 -0.00066 0.03544 0.03478 1.09538 D192 3.11109 -0.00042 -0.00053 0.03831 0.03779 -3.13431 D193 0.95975 -0.00053 0.00078 0.00055 0.00132 0.96108 D194 3.09451 -0.00029 0.00075 0.00112 0.00187 3.09639 D195 -1.12197 0.00006 0.00071 0.00002 0.00073 -1.12125 D196 3.06041 -0.00090 0.00120 0.00302 0.00421 3.06463 D197 -1.08801 -0.00065 0.00117 0.00359 0.00476 -1.08325 D198 0.97869 -0.00031 0.00113 0.00249 0.00362 0.98231 D199 -1.10531 -0.00084 0.00088 0.00151 0.00238 -1.10293 D200 1.02945 -0.00060 0.00085 0.00207 0.00293 1.03238 D201 3.09615 -0.00026 0.00081 0.00097 0.00179 3.09794 D202 2.99808 0.00005 0.00266 -0.01231 -0.00966 2.98842 D203 0.85953 0.00167 0.00218 -0.01597 -0.01378 0.84575 D204 -1.23621 0.00061 0.00289 -0.01396 -0.01107 -1.24729 D205 -1.55424 0.00095 0.00482 0.05170 0.05651 -1.49773 D206 2.64813 -0.00000 0.00553 0.05580 0.06134 2.70947 D207 0.59631 0.00001 0.00544 0.05542 0.06086 0.65716 D208 -1.27541 0.00008 0.00341 -0.03520 -0.03176 -1.30718 D209 2.95846 -0.00032 0.00104 -0.04807 -0.04705 2.91142 D210 2.97014 -0.00067 0.00406 -0.03202 -0.02795 2.94219 D211 0.92083 -0.00107 0.00169 -0.04489 -0.04323 0.87760 D212 0.87831 -0.00030 0.00414 -0.03168 -0.02751 0.85079 D213 -1.17100 -0.00070 0.00177 -0.04454 -0.04279 -1.21380 Item Value Threshold Converged? Maximum Force 0.004729 0.002500 NO RMS Force 0.000805 0.001667 YES Maximum Displacement 0.290535 0.010000 NO RMS Displacement 0.058132 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879212 1.415476 0.043640 2 6 0 -0.474931 0.716394 0.137650 3 8 0 1.805979 0.481721 -0.545860 4 6 0 0.871826 2.670216 -0.839213 5 6 0 -1.652242 1.668650 0.436328 6 8 0 -0.388065 -0.267574 1.152047 7 6 0 2.659654 -0.177840 0.320404 8 6 0 -0.275534 3.589953 -0.406367 9 7 0 2.150459 3.387912 -0.861915 10 8 0 -2.893712 0.938405 0.467090 11 6 0 -1.653367 2.897114 -0.492173 12 8 0 3.772365 0.712150 0.543633 13 6 0 3.142957 -1.495793 -0.346193 14 6 0 -3.430496 0.429286 -0.718714 15 7 0 -2.801761 3.757383 -0.207560 16 6 0 5.037552 0.157825 0.876795 17 6 0 4.402801 -1.189743 -1.168704 18 8 0 2.147061 -2.100558 -1.141459 19 8 0 -2.898336 -0.861190 -1.027645 20 6 0 -4.954355 0.285263 -0.559319 21 6 0 5.543883 -0.835877 -0.213552 22 6 0 5.075203 -0.449115 2.281346 23 7 0 4.664068 -2.304325 -2.087100 24 6 0 -3.041575 -1.812228 0.043810 25 6 0 -5.248940 -0.767491 0.507172 26 8 0 -5.540083 1.531538 -0.242525 27 8 0 6.598502 -0.303719 -1.012681 28 8 0 4.796581 0.577129 3.215659 29 6 0 -4.541203 -2.087747 0.207021 30 6 0 -2.172565 -3.014780 -0.302453 31 8 0 -6.660071 -0.940692 0.569886 32 8 0 -4.854357 -2.951500 1.310211 33 7 0 -0.768068 -2.581253 -0.364239 34 1 0 1.218220 1.688945 1.052423 35 1 0 -0.649224 0.263423 -0.850479 36 1 0 0.678476 2.339400 -1.869661 37 1 0 -1.543942 2.004876 1.474858 38 1 0 -0.408003 -1.158901 0.714876 39 1 0 2.159415 -0.374445 1.276347 40 1 0 -0.108462 3.936615 0.626771 41 1 0 -0.271140 4.484069 -1.041336 42 1 0 2.885266 2.694062 -1.008015 43 1 0 2.331353 3.757891 0.073356 44 1 0 -1.771816 2.556341 -1.531040 45 1 0 3.414769 -2.192987 0.469362 46 1 0 -3.194140 1.054241 -1.581830 47 1 0 -2.709512 4.632020 -0.722900 48 1 0 -2.819809 4.004702 0.781631 49 1 0 5.708710 1.023710 0.878756 50 1 0 4.197755 -0.309576 -1.787267 51 1 0 2.653215 -2.479252 -1.891794 52 1 0 -5.337487 -0.090752 -1.522009 53 1 0 5.884737 -1.769551 0.271827 54 1 0 4.348955 -1.275222 2.357789 55 1 0 6.078430 -0.883533 2.443477 56 1 0 5.347792 -2.015808 -2.783275 57 1 0 5.080730 -3.088913 -1.583883 58 1 0 -2.645446 -1.371000 0.963829 59 1 0 -4.868456 -0.386593 1.466943 60 1 0 -6.441523 1.332395 0.059363 61 1 0 7.364113 -0.140985 -0.440282 62 1 0 4.651710 0.168318 4.081684 63 1 0 -4.942628 -2.505886 -0.728317 64 1 0 -2.274192 -3.740433 0.513586 65 1 0 -2.524817 -3.496258 -1.231565 66 1 0 -6.792409 -1.711442 1.150455 67 1 0 -4.782316 -3.869839 1.012410 68 1 0 -0.608646 -2.058245 -1.223499 69 1 0 -0.116754 -3.362463 -0.378599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2213759 0.0669114 0.0579826 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4077.6675949074 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92037251 A.U. after 11 cycles Convg = 0.5880D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005489104 RMS 0.000822798 Step number 59 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.67D-01 RLast= 3.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00126 0.00181 0.00283 0.00330 0.00384 Eigenvalues --- 0.00487 0.00526 0.00591 0.00694 0.00702 Eigenvalues --- 0.00766 0.00777 0.00896 0.01056 0.01123 Eigenvalues --- 0.01157 0.01263 0.01299 0.01356 0.01407 Eigenvalues --- 0.01504 0.01595 0.01822 0.01986 0.02105 Eigenvalues --- 0.02700 0.02909 0.03012 0.03235 0.03422 Eigenvalues --- 0.03686 0.03828 0.04030 0.04098 0.04180 Eigenvalues --- 0.04259 0.04312 0.04335 0.04444 0.04541 Eigenvalues --- 0.04598 0.04692 0.04727 0.04748 0.04820 Eigenvalues --- 0.04893 0.04950 0.04982 0.05024 0.05124 Eigenvalues --- 0.05157 0.05206 0.05237 0.05290 0.05371 Eigenvalues --- 0.05429 0.05580 0.05675 0.05749 0.05794 Eigenvalues --- 0.05878 0.05937 0.05999 0.06215 0.06394 Eigenvalues --- 0.06569 0.06659 0.06752 0.06767 0.06975 Eigenvalues --- 0.07110 0.07250 0.07354 0.07531 0.07913 Eigenvalues --- 0.08276 0.08527 0.08709 0.09051 0.09189 Eigenvalues --- 0.09517 0.10079 0.10430 0.10598 0.11050 Eigenvalues --- 0.11139 0.11627 0.12558 0.12813 0.12879 Eigenvalues --- 0.13747 0.13977 0.14844 0.15554 0.15845 Eigenvalues --- 0.15972 0.15984 0.15997 0.16018 0.16024 Eigenvalues --- 0.16031 0.16094 0.16140 0.16183 0.16239 Eigenvalues --- 0.16281 0.16423 0.16483 0.16674 0.16915 Eigenvalues --- 0.17205 0.17656 0.18058 0.18220 0.18857 Eigenvalues --- 0.19259 0.19548 0.19861 0.20372 0.20853 Eigenvalues --- 0.21135 0.21430 0.21902 0.22522 0.23793 Eigenvalues --- 0.25179 0.25624 0.25975 0.26338 0.26746 Eigenvalues --- 0.26864 0.27104 0.27144 0.27262 0.27415 Eigenvalues --- 0.27713 0.27971 0.28313 0.28537 0.29169 Eigenvalues --- 0.31869 0.32128 0.33115 0.34096 0.34133 Eigenvalues --- 0.34185 0.34241 0.34289 0.34315 0.34364 Eigenvalues --- 0.34373 0.34397 0.34416 0.34433 0.34466 Eigenvalues --- 0.34482 0.34558 0.34594 0.34676 0.34711 Eigenvalues --- 0.34828 0.35220 0.35263 0.35381 0.35687 Eigenvalues --- 0.36075 0.36237 0.36802 0.37306 0.37749 Eigenvalues --- 0.38175 0.39196 0.39978 0.40097 0.40782 Eigenvalues --- 0.41248 0.41515 0.41861 0.41973 0.42654 Eigenvalues --- 0.43895 0.43974 0.43990 0.44012 0.44069 Eigenvalues --- 0.44111 0.44196 0.44276 0.44919 0.47671 Eigenvalues --- 0.49308 0.51274 0.51419 0.51477 0.51558 Eigenvalues --- 0.51635 0.51877 0.55554 0.71126 1.47190 Eigenvalues --- 4.239181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.88636 0.46569 -0.54967 0.00099 0.21644 DIIS coeff's: 0.04148 -0.00971 -0.13923 0.08766 Cosine: 0.900 > 0.410 Length: 1.163 GDIIS step was calculated using 9 of the last 59 vectors. Iteration 1 RMS(Cart)= 0.02866760 RMS(Int)= 0.00022832 Iteration 2 RMS(Cart)= 0.00049792 RMS(Int)= 0.00002606 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002606 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88532 0.00549 0.00205 0.00246 0.00454 2.88986 R2 2.72429 0.00055 -0.00031 0.00094 0.00064 2.72493 R3 2.89927 0.00023 -0.00007 0.00078 0.00076 2.90004 R4 2.07642 -0.00016 0.00004 0.00013 0.00017 2.07660 R5 2.91659 0.00057 0.00012 0.00134 0.00145 2.91804 R6 2.67564 0.00198 0.00075 -0.00079 -0.00004 2.67561 R7 2.08038 -0.00205 -0.00052 -0.00013 -0.00066 2.07972 R8 2.61452 0.00117 -0.00089 0.00181 0.00092 2.61544 R9 2.89671 -0.00100 -0.00005 -0.00013 -0.00017 2.89654 R10 2.77121 0.00042 -0.00012 -0.00010 -0.00023 2.77098 R11 2.07754 0.00036 0.00011 -0.00007 0.00003 2.07757 R12 2.72242 -0.00089 -0.00057 0.00064 0.00007 2.72249 R13 2.90996 0.00042 -0.00060 -0.00061 -0.00126 2.90869 R14 2.07295 0.00060 0.00030 -0.00008 0.00021 2.07317 R15 1.87643 -0.00033 0.00021 0.00065 0.00086 1.87730 R16 2.72543 0.00037 -0.00003 0.00066 0.00062 2.72605 R17 2.93665 0.00019 0.00083 -0.00120 -0.00037 2.93628 R18 2.07244 -0.00076 -0.00003 -0.00044 -0.00047 2.07196 R19 2.91889 -0.00019 0.00004 0.00015 0.00016 2.91905 R20 2.08338 0.00003 -0.00009 -0.00034 -0.00043 2.08296 R21 2.07237 0.00006 0.00000 0.00005 0.00005 2.07242 R22 1.92966 0.00007 0.00013 0.00005 0.00018 1.92984 R23 1.93117 0.00008 0.00008 0.00001 0.00008 1.93125 R24 2.64121 -0.00047 0.00046 -0.00049 -0.00002 2.64118 R25 2.76435 -0.00067 -0.00001 -0.00134 -0.00135 2.76300 R26 2.07818 0.00014 0.00021 0.00075 0.00097 2.07915 R27 2.68512 0.00080 0.00070 0.00058 0.00127 2.68640 R28 2.90145 0.00026 -0.00062 -0.00045 -0.00106 2.90039 R29 2.66578 -0.00022 0.00035 0.00146 0.00180 2.66759 R30 2.09162 0.00005 -0.00049 -0.00064 -0.00113 2.09049 R31 2.70169 0.00322 0.00088 0.00058 0.00145 2.70313 R32 2.90815 0.00159 0.00079 0.00202 0.00279 2.91094 R33 2.06266 0.00060 -0.00010 -0.00089 -0.00100 2.06167 R34 1.92629 -0.00024 0.00011 -0.00033 -0.00022 1.92607 R35 1.92714 -0.00028 0.00003 -0.00075 -0.00072 1.92642 R36 2.94741 0.00040 0.00016 0.00005 0.00021 2.94762 R37 2.89230 0.00086 0.00038 0.00064 0.00102 2.89332 R38 2.07028 0.00026 0.00003 0.00009 0.00011 2.07039 R39 2.89048 -0.00021 0.00033 -0.00088 -0.00056 2.88992 R40 2.77346 -0.00023 0.00029 0.00061 0.00090 2.77436 R41 2.06954 -0.00011 -0.00005 -0.00015 -0.00020 2.06934 R42 1.85406 0.00026 0.00003 0.00023 0.00026 1.85431 R43 2.72082 -0.00033 -0.00003 0.00016 0.00014 2.72096 R44 2.88607 0.00096 -0.00019 -0.00011 -0.00031 2.88577 R45 2.67023 -0.00206 -0.00034 0.00095 0.00061 2.67084 R46 2.08295 0.00055 -0.00000 0.00016 0.00016 2.08311 R47 2.69511 -0.00043 -0.00015 0.00048 0.00033 2.69544 R48 2.09028 -0.00004 0.00003 -0.00027 -0.00024 2.09004 R49 2.67498 0.00014 0.00004 0.00015 0.00020 2.67518 R50 2.08362 -0.00062 -0.00037 -0.00010 -0.00047 2.08315 R51 2.08853 -0.00015 -0.00002 -0.00016 -0.00018 2.08835 R52 1.92287 0.00011 -0.00001 0.00005 0.00004 1.92291 R53 1.92938 0.00011 -0.00010 0.00008 -0.00002 1.92937 R54 2.89778 -0.00088 -0.00041 -0.00081 -0.00121 2.89657 R55 2.87909 0.00095 -0.00008 -0.00092 -0.00099 2.87810 R56 2.06839 -0.00018 -0.00016 -0.00015 -0.00031 2.06809 R57 2.88705 0.00068 -0.00074 -0.00057 -0.00130 2.88576 R58 2.68927 0.00135 0.00057 -0.00007 0.00049 2.68977 R59 2.07957 -0.00009 -0.00028 0.00011 -0.00016 2.07940 R60 1.83546 0.00053 0.00002 0.00009 0.00011 1.83557 R61 1.83243 0.00007 -0.00001 0.00007 0.00006 1.83249 R62 1.83032 0.00010 0.00004 0.00011 0.00014 1.83046 R63 2.71303 0.00024 0.00039 0.00032 0.00071 2.71374 R64 2.07942 0.00015 -0.00014 0.00013 -0.00001 2.07941 R65 2.78013 -0.00058 -0.00125 -0.00135 -0.00260 2.77753 R66 2.07252 -0.00014 0.00034 -0.00032 0.00002 2.07255 R67 2.08655 -0.00081 0.00015 0.00011 0.00026 2.08680 R68 1.84055 -0.00163 -0.00016 -0.00033 -0.00049 1.84006 R69 1.82945 0.00029 0.00009 0.00025 0.00033 1.82978 R70 1.92463 -0.00078 -0.00034 -0.00002 -0.00036 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-0.00021 -0.00143 0.00100 -0.00042 2.51331 D107 0.38401 -0.00068 -0.00065 0.00238 0.00173 0.38574 D108 -1.70092 -0.00008 0.00027 0.00167 0.00193 -1.69898 D109 0.94453 0.00086 0.00440 0.00363 0.00803 0.95256 D110 -1.14640 0.00064 0.00440 0.00384 0.00822 -1.13818 D111 3.07684 0.00051 0.00484 0.00331 0.00814 3.08498 D112 -1.13823 -0.00135 -0.00241 -0.00657 -0.00897 -1.14720 D113 1.01501 -0.00158 -0.00239 -0.00800 -0.01039 1.00462 D114 3.11488 -0.00150 -0.00283 -0.00767 -0.01050 3.10439 D115 0.98124 0.00108 -0.00100 -0.00737 -0.00837 0.97287 D116 3.13448 0.00085 -0.00099 -0.00880 -0.00979 3.12469 D117 -1.04883 0.00092 -0.00142 -0.00847 -0.00990 -1.05873 D118 2.98309 -0.00059 -0.00060 -0.00526 -0.00588 2.97722 D119 -1.14685 -0.00082 -0.00059 -0.00669 -0.00730 -1.15415 D120 0.95302 -0.00075 -0.00102 -0.00637 -0.00740 0.94562 D121 -0.23309 0.00033 0.00025 0.00050 0.00075 -0.23234 D122 1.84913 0.00006 -0.00096 0.00024 -0.00072 1.84841 D123 -2.29953 0.00023 -0.00065 0.00029 -0.00036 -2.29989 D124 2.01000 0.00026 0.00207 -0.00051 0.00156 2.01155 D125 -2.19097 -0.00001 0.00085 -0.00077 0.00008 -2.19089 D126 -0.05645 0.00017 0.00117 -0.00072 0.00044 -0.05600 D127 -2.21374 0.00008 0.00050 -0.00067 -0.00017 -2.21391 D128 -0.13152 -0.00019 -0.00072 -0.00093 -0.00165 -0.13317 D129 2.00300 -0.00001 -0.00040 -0.00088 -0.00128 2.00172 D130 -1.06135 0.00030 0.00673 -0.00468 0.00205 -1.05931 D131 1.07235 0.00030 0.00659 -0.00485 0.00174 1.07409 D132 3.10961 0.00034 0.00684 -0.00404 0.00279 3.11240 D133 2.98904 0.00001 0.00567 -0.00606 -0.00039 2.98865 D134 -1.16044 0.00001 0.00553 -0.00624 -0.00070 -1.16114 D135 0.87682 0.00005 0.00578 -0.00543 0.00035 0.87717 D136 0.92389 -0.00003 0.00612 -0.00637 -0.00025 0.92364 D137 3.05760 -0.00003 0.00599 -0.00654 -0.00055 3.05704 D138 -1.18833 0.00001 0.00623 -0.00573 0.00050 -1.18784 D139 -0.79212 0.00041 -0.00065 0.00161 0.00095 -0.79116 D140 -2.94197 0.00017 -0.00009 0.00130 0.00121 -2.94076 D141 1.28886 0.00019 -0.00002 0.00151 0.00149 1.29035 D142 -2.94723 0.00037 -0.00070 0.00038 -0.00033 -2.94755 D143 1.18610 0.00013 -0.00014 0.00007 -0.00007 1.18604 D144 -0.86625 0.00015 -0.00007 0.00028 0.00021 -0.86603 D145 1.24927 0.00005 -0.00104 0.00069 -0.00035 1.24892 D146 -0.90059 -0.00020 -0.00048 0.00039 -0.00009 -0.90068 D147 -2.95294 -0.00018 -0.00041 0.00059 0.00019 -2.95275 D148 2.90118 -0.00003 -0.00302 0.00117 -0.00185 2.89933 D149 -1.34622 0.00003 -0.00273 -0.00041 -0.00315 -1.34937 D150 -1.23033 -0.00037 -0.00252 0.00151 -0.00101 -1.23134 D151 0.80546 -0.00031 -0.00223 -0.00008 -0.00231 0.80315 D152 0.86562 -0.00005 -0.00253 0.00118 -0.00135 0.86428 D153 2.90141 0.00001 -0.00224 -0.00041 -0.00265 2.89877 D154 1.16935 -0.00010 -0.00191 0.00480 0.00288 1.17223 D155 -2.92701 -0.00203 -0.00075 0.00556 0.00481 -2.92220 D156 -0.89998 -0.00046 -0.00080 0.00505 0.00424 -0.89574 D157 -0.93807 -0.00119 -0.00247 0.00480 0.00233 -0.93574 D158 -3.07658 -0.00057 -0.00281 0.00423 0.00142 -3.07516 D159 1.13004 -0.00046 -0.00358 0.00467 0.00109 1.13113 D160 -3.07831 -0.00149 -0.00292 0.00498 0.00206 -3.07625 D161 1.06637 -0.00087 -0.00326 0.00441 0.00115 1.06752 D162 -1.01020 -0.00076 -0.00403 0.00485 0.00082 -1.00938 D163 1.07722 -0.00088 -0.00136 0.00586 0.00450 1.08172 D164 -1.06129 -0.00026 -0.00170 0.00529 0.00359 -1.05770 D165 -3.13786 -0.00015 -0.00248 0.00574 0.00326 -3.13460 D166 -2.89943 -0.00067 -0.00538 -0.00405 -0.00942 -2.90886 D167 -0.77339 0.00042 -0.00474 -0.00301 -0.00776 -0.78114 D168 1.32669 -0.00054 -0.00597 -0.00414 -0.01010 1.31659 D169 1.11015 -0.00001 0.00057 -0.00009 0.00047 1.11062 D170 -3.05858 -0.00002 -0.00014 -0.00003 -0.00017 -3.05875 D171 -1.02324 0.00004 0.00016 -0.00004 0.00012 -1.02312 D172 2.95429 0.00020 0.00058 0.01002 0.01060 2.96489 D173 0.83587 -0.00006 0.00011 0.01020 0.01032 0.84619 D174 -1.25264 0.00006 0.00042 0.00924 0.00966 -1.24297 D175 -1.02178 -0.00015 -0.00173 -0.00775 -0.00949 -1.03128 D176 -3.06719 -0.00139 -0.00152 -0.00564 -0.00716 -3.07436 D177 1.05509 -0.00075 -0.00187 -0.00669 -0.00857 1.04652 D178 -3.11144 0.00096 -0.00563 -0.00751 -0.01316 -3.12460 D179 1.12634 -0.00028 -0.00542 -0.00540 -0.01084 1.11550 D180 -1.03456 0.00036 -0.00577 -0.00646 -0.01224 -1.04680 D181 1.03814 0.00056 -0.00264 -0.00676 -0.00939 1.02875 D182 -1.00727 -0.00068 -0.00242 -0.00465 -0.00706 -1.01433 D183 3.11502 -0.00004 -0.00277 -0.00571 -0.00847 3.10655 D184 1.09312 -0.00039 -0.01428 0.00972 -0.00458 1.08854 D185 3.13662 0.00046 -0.01521 0.00931 -0.00593 3.13069 D186 -1.09308 -0.00006 -0.01476 0.00815 -0.00663 -1.09971 D187 -3.10058 -0.00060 -0.01086 0.00936 -0.00148 -3.10207 D188 -1.05709 0.00025 -0.01179 0.00895 -0.00283 -1.05992 D189 0.99640 -0.00028 -0.01134 0.00779 -0.00353 0.99287 D190 -0.94811 -0.00111 -0.01408 0.00876 -0.00531 -0.95342 D191 1.09538 -0.00027 -0.01501 0.00835 -0.00666 1.08873 D192 -3.13431 -0.00079 -0.01456 0.00719 -0.00736 3.14152 D193 0.96108 -0.00044 0.00281 0.00223 0.00504 0.96611 D194 3.09639 -0.00032 0.00226 0.00069 0.00295 3.09934 D195 -1.12125 0.00009 0.00247 0.00081 0.00328 -1.11797 D196 3.06463 -0.00087 0.00330 0.00190 0.00520 3.06983 D197 -1.08325 -0.00075 0.00275 0.00037 0.00312 -1.08013 D198 0.98231 -0.00034 0.00296 0.00049 0.00345 0.98575 D199 -1.10293 -0.00077 0.00327 0.00249 0.00576 -1.09717 D200 1.03238 -0.00066 0.00272 0.00095 0.00368 1.03606 D201 3.09794 -0.00025 0.00294 0.00107 0.00400 3.10194 D202 2.98842 0.00012 0.00814 -0.00518 0.00296 2.99138 D203 0.84575 0.00165 0.00852 -0.00565 0.00287 0.84862 D204 -1.24729 0.00063 0.00908 -0.00604 0.00303 -1.24425 D205 -1.49773 0.00087 0.00100 0.01734 0.01835 -1.47937 D206 2.70947 -0.00021 0.00244 0.02038 0.02281 2.73229 D207 0.65716 -0.00012 0.00197 0.01940 0.02137 0.67853 D208 -1.30718 0.00013 0.02735 -0.00379 0.02355 -1.28363 D209 2.91142 0.00049 0.02716 -0.00056 0.02659 2.93801 D210 2.94219 -0.00107 0.02840 -0.00422 0.02420 2.96639 D211 0.87760 -0.00071 0.02821 -0.00099 0.02724 0.90485 D212 0.85079 -0.00030 0.02881 -0.00332 0.02547 0.87626 D213 -1.21380 0.00006 0.02862 -0.00009 0.02851 -1.18528 Item Value Threshold Converged? Maximum Force 0.005489 0.002500 NO RMS Force 0.000823 0.001667 YES Maximum Displacement 0.158564 0.010000 NO RMS Displacement 0.028732 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888653 1.414167 0.040226 2 6 0 -0.465950 0.709631 0.125492 3 8 0 1.827057 0.491631 -0.549354 4 6 0 0.883483 2.674999 -0.834630 5 6 0 -1.643545 1.662447 0.425231 6 8 0 -0.380898 -0.283617 1.130932 7 6 0 2.671463 -0.175940 0.320628 8 6 0 -0.275452 3.585927 -0.414508 9 7 0 2.157861 3.400335 -0.836620 10 8 0 -2.887256 0.936740 0.470967 11 6 0 -1.644351 2.877933 -0.519105 12 8 0 3.785110 0.708803 0.561487 13 6 0 3.157076 -1.492054 -0.347468 14 6 0 -3.448645 0.441159 -0.709152 15 7 0 -2.809478 3.726197 -0.272692 16 6 0 5.049520 0.149647 0.892395 17 6 0 4.419802 -1.183856 -1.163684 18 8 0 2.165606 -2.092925 -1.152846 19 8 0 -2.928826 -0.849792 -1.039885 20 6 0 -4.971617 0.306288 -0.521512 21 6 0 5.558055 -0.837750 -0.202801 22 6 0 5.083519 -0.464883 2.294324 23 7 0 4.682214 -2.292851 -2.089248 24 6 0 -3.067486 -1.811280 0.022910 25 6 0 -5.257463 -0.761551 0.532047 26 8 0 -5.540729 1.551308 -0.169969 27 8 0 6.614792 -0.301723 -0.996845 28 8 0 4.803298 0.557735 3.232285 29 6 0 -4.566052 -2.081567 0.198176 30 6 0 -2.207228 -3.014711 -0.339463 31 8 0 -6.669135 -0.923156 0.615902 32 8 0 -4.871378 -2.962988 1.290014 33 7 0 -0.802617 -2.588247 -0.413781 34 1 0 1.221033 1.681964 1.052828 35 1 0 -0.639457 0.264334 -0.865870 36 1 0 0.706348 2.348196 -1.869285 37 1 0 -1.531814 2.010854 1.459494 38 1 0 -0.424931 -1.171592 0.687704 39 1 0 2.162318 -0.375574 1.270938 40 1 0 -0.124609 3.934401 0.620275 41 1 0 -0.271185 4.479596 -1.050152 42 1 0 2.899096 2.713305 -0.983146 43 1 0 2.326797 3.762745 0.103884 44 1 0 -1.734183 2.521138 -1.556001 45 1 0 3.422691 -2.194008 0.465226 46 1 0 -3.226244 1.074046 -1.569526 47 1 0 -2.699440 4.611037 -0.766437 48 1 0 -2.881429 3.951955 0.718809 49 1 0 5.721598 1.014835 0.902695 50 1 0 4.218112 -0.299117 -1.776616 51 1 0 2.678123 -2.468760 -1.900471 52 1 0 -5.377905 -0.048608 -1.482821 53 1 0 5.897143 -1.774442 0.277682 54 1 0 4.356715 -1.290620 2.365752 55 1 0 6.086294 -0.900067 2.456556 56 1 0 5.367682 -1.999274 -2.781615 57 1 0 5.098339 -3.080559 -1.590501 58 1 0 -2.662062 -1.381705 0.944199 59 1 0 -4.856940 -0.400419 1.491207 60 1 0 -6.440325 1.352469 0.137758 61 1 0 7.379546 -0.143062 -0.422113 62 1 0 4.665483 0.145887 4.098107 63 1 0 -4.983092 -2.480036 -0.738908 64 1 0 -2.302322 -3.743969 0.474163 65 1 0 -2.572094 -3.490897 -1.266595 66 1 0 -6.799466 -1.700444 1.187705 67 1 0 -4.791338 -3.876707 0.979732 68 1 0 -0.652390 -2.041816 -1.259792 69 1 0 -0.155777 -3.370889 -0.464622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2215365 0.0665176 0.0577372 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4073.4583611954 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92067479 A.U. after 11 cycles Convg = 0.4652D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004529794 RMS 0.000705957 Step number 60 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.85D+00 RLast= 2.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00152 0.00280 0.00315 0.00376 Eigenvalues --- 0.00491 0.00534 0.00589 0.00695 0.00703 Eigenvalues --- 0.00756 0.00781 0.00921 0.01057 0.01110 Eigenvalues --- 0.01155 0.01263 0.01300 0.01359 0.01380 Eigenvalues --- 0.01542 0.01594 0.01818 0.01987 0.02111 Eigenvalues --- 0.02758 0.02914 0.03006 0.03182 0.03398 Eigenvalues --- 0.03658 0.03824 0.03979 0.04086 0.04167 Eigenvalues --- 0.04264 0.04304 0.04317 0.04436 0.04528 Eigenvalues --- 0.04593 0.04673 0.04724 0.04755 0.04816 Eigenvalues --- 0.04884 0.04939 0.04981 0.05026 0.05120 Eigenvalues --- 0.05148 0.05189 0.05238 0.05278 0.05388 Eigenvalues --- 0.05428 0.05580 0.05667 0.05729 0.05804 Eigenvalues --- 0.05887 0.05935 0.05974 0.06200 0.06365 Eigenvalues --- 0.06561 0.06653 0.06711 0.06771 0.06971 Eigenvalues --- 0.07119 0.07251 0.07370 0.07537 0.07885 Eigenvalues --- 0.08240 0.08514 0.08627 0.09039 0.09184 Eigenvalues --- 0.09446 0.10061 0.10353 0.10595 0.11058 Eigenvalues --- 0.11136 0.11623 0.12311 0.12742 0.12866 Eigenvalues --- 0.13716 0.14078 0.14854 0.15552 0.15830 Eigenvalues --- 0.15934 0.15980 0.16011 0.16014 0.16025 Eigenvalues --- 0.16035 0.16095 0.16127 0.16181 0.16245 Eigenvalues --- 0.16286 0.16425 0.16572 0.16666 0.16878 Eigenvalues --- 0.17219 0.17697 0.18070 0.18261 0.18845 Eigenvalues --- 0.19298 0.19437 0.19774 0.20136 0.20816 Eigenvalues --- 0.20902 0.21494 0.21761 0.22348 0.23627 Eigenvalues --- 0.25215 0.25599 0.25959 0.26305 0.26735 Eigenvalues --- 0.26866 0.27114 0.27175 0.27242 0.27403 Eigenvalues --- 0.27729 0.27990 0.28349 0.28554 0.29065 Eigenvalues --- 0.31401 0.32695 0.33007 0.34071 0.34157 Eigenvalues --- 0.34185 0.34263 0.34290 0.34315 0.34355 Eigenvalues --- 0.34377 0.34379 0.34424 0.34429 0.34455 Eigenvalues --- 0.34552 0.34563 0.34570 0.34656 0.34687 Eigenvalues --- 0.34819 0.35220 0.35248 0.35298 0.35634 Eigenvalues --- 0.35895 0.36093 0.36685 0.36890 0.37716 Eigenvalues --- 0.38169 0.38939 0.39346 0.40024 0.40795 Eigenvalues --- 0.41250 0.41463 0.41857 0.41971 0.42644 Eigenvalues --- 0.43912 0.43964 0.43985 0.44005 0.44066 Eigenvalues --- 0.44112 0.44195 0.44277 0.44883 0.47274 Eigenvalues --- 0.48711 0.51313 0.51445 0.51481 0.51558 Eigenvalues --- 0.51641 0.51877 0.54151 0.70565 1.15316 Eigenvalues --- 4.049731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.965 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.19243 -1.19243 Cosine: 0.965 > 0.500 Length: 1.036 GDIIS step was calculated using 2 of the last 60 vectors. Iteration 1 RMS(Cart)= 0.10137849 RMS(Int)= 0.00318204 Iteration 2 RMS(Cart)= 0.00745653 RMS(Int)= 0.00020758 Iteration 3 RMS(Cart)= 0.00002637 RMS(Int)= 0.00020659 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020659 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88986 0.00358 0.00541 0.00694 0.01240 2.90226 R2 2.72493 -0.00027 0.00076 -0.00210 -0.00134 2.72359 R3 2.90004 0.00035 0.00091 0.00134 0.00271 2.90274 R4 2.07660 -0.00016 0.00021 0.00029 0.00050 2.07709 R5 2.91804 0.00022 0.00173 -0.00093 0.00068 2.91872 R6 2.67561 0.00188 -0.00004 -0.00074 -0.00078 2.67482 R7 2.07972 -0.00169 -0.00078 -0.00104 -0.00182 2.07790 R8 2.61544 0.00072 0.00110 0.00084 0.00194 2.61738 R9 2.89654 -0.00073 -0.00021 -0.00067 -0.00079 2.89575 R10 2.77098 0.00039 -0.00027 0.00013 -0.00014 2.77085 R11 2.07757 0.00030 0.00004 -0.00025 -0.00021 2.07736 R12 2.72249 -0.00173 0.00008 -0.00054 -0.00045 2.72204 R13 2.90869 0.00050 -0.00151 -0.00162 -0.00360 2.90509 R14 2.07317 0.00050 0.00026 0.00046 0.00071 2.07388 R15 1.87730 -0.00113 0.00103 0.00187 0.00290 1.88019 R16 2.72605 0.00023 0.00074 -0.00012 0.00059 2.72664 R17 2.93628 -0.00024 -0.00044 -0.00181 -0.00225 2.93403 R18 2.07196 -0.00070 -0.00056 -0.00205 -0.00262 2.06935 R19 2.91905 -0.00006 0.00020 0.00014 0.00034 2.91939 R20 2.08296 0.00008 -0.00051 -0.00073 -0.00124 2.08171 R21 2.07242 0.00006 0.00006 0.00011 0.00017 2.07260 R22 1.92984 -0.00007 0.00021 -0.00001 0.00020 1.93005 R23 1.93125 0.00001 0.00010 -0.00019 -0.00009 1.93116 R24 2.64118 -0.00108 -0.00003 0.00035 0.00032 2.64150 R25 2.76300 -0.00041 -0.00161 -0.00140 -0.00301 2.76000 R26 2.07915 0.00009 0.00115 0.00264 0.00379 2.08294 R27 2.68640 0.00047 0.00152 0.00005 0.00153 2.68793 R28 2.90039 0.00066 -0.00127 -0.00058 -0.00182 2.89857 R29 2.66759 -0.00041 0.00215 0.00240 0.00455 2.67214 R30 2.09049 0.00034 -0.00135 -0.00057 -0.00192 2.08856 R31 2.70313 0.00221 0.00173 0.00204 0.00376 2.70689 R32 2.91094 0.00097 0.00333 0.00289 0.00620 2.91714 R33 2.06167 0.00072 -0.00119 -0.00138 -0.00256 2.05910 R34 1.92607 -0.00022 -0.00027 -0.00072 -0.00098 1.92509 R35 1.92642 -0.00027 -0.00086 -0.00215 -0.00300 1.92342 R36 2.94762 0.00028 0.00025 -0.00017 0.00008 2.94769 R37 2.89332 0.00063 0.00122 0.00104 0.00225 2.89557 R38 2.07039 0.00023 0.00014 0.00020 0.00034 2.07073 R39 2.88992 -0.00022 -0.00066 -0.00092 -0.00154 2.88838 R40 2.77436 -0.00045 0.00107 0.00085 0.00192 2.77628 R41 2.06934 -0.00004 -0.00024 0.00013 -0.00011 2.06923 R42 1.85431 0.00018 0.00030 0.00028 0.00058 1.85489 R43 2.72096 -0.00080 0.00017 0.00089 0.00109 2.72204 R44 2.88577 0.00111 -0.00037 -0.00003 -0.00043 2.88534 R45 2.67084 -0.00203 0.00072 0.00233 0.00305 2.67389 R46 2.08311 0.00048 0.00019 -0.00019 0.00001 2.08311 R47 2.69544 -0.00044 0.00040 -0.00005 0.00035 2.69579 R48 2.09004 0.00001 -0.00029 -0.00008 -0.00037 2.08966 R49 2.67518 0.00012 0.00023 -0.00036 -0.00013 2.67505 R50 2.08315 -0.00045 -0.00056 0.00003 -0.00053 2.08262 R51 2.08835 -0.00009 -0.00021 0.00023 0.00002 2.08837 R52 1.92291 0.00011 0.00005 0.00011 0.00016 1.92307 R53 1.92937 0.00014 -0.00002 0.00024 0.00022 1.92959 R54 2.89657 -0.00057 -0.00144 -0.00062 -0.00205 2.89453 R55 2.87810 0.00072 -0.00119 -0.00042 -0.00160 2.87650 R56 2.06809 0.00008 -0.00037 0.00016 -0.00020 2.06788 R57 2.88576 0.00083 -0.00155 -0.00069 -0.00222 2.88353 R58 2.68977 0.00113 0.00059 -0.00004 0.00054 2.69031 R59 2.07940 0.00002 -0.00019 0.00049 0.00029 2.07970 R60 1.83557 0.00056 0.00014 0.00039 0.00053 1.83610 R61 1.83249 0.00007 0.00007 -0.00008 -0.00001 1.83248 R62 1.83046 0.00005 0.00017 0.00006 0.00023 1.83069 R63 2.71374 -0.00012 0.00084 0.00025 0.00109 2.71483 R64 2.07941 0.00013 -0.00001 0.00034 0.00033 2.07974 R65 2.77753 -0.00003 -0.00310 -0.00377 -0.00687 2.77066 R66 2.07255 -0.00012 0.00003 0.00027 0.00029 2.07284 R67 2.08680 -0.00074 0.00031 0.00005 0.00036 2.08716 R68 1.84006 -0.00143 -0.00059 -0.00062 -0.00121 1.83885 R69 1.82978 0.00017 0.00040 0.00040 0.00080 1.83058 R70 1.92427 -0.00040 -0.00043 -0.00050 -0.00094 1.92333 R71 1.92113 -0.00000 -0.00132 -0.00071 -0.00203 1.91910 A1 1.88022 -0.00043 0.00718 0.00805 0.01562 1.89583 A2 1.99031 0.00092 0.00222 0.00883 0.01019 2.00050 A3 1.90585 -0.00031 -0.00282 -0.00439 -0.00698 1.89887 A4 1.86997 0.00021 -0.00346 -0.01171 -0.01511 1.85487 A5 1.91329 -0.00003 -0.00309 -0.00136 -0.00463 1.90866 A6 1.90298 -0.00037 -0.00016 0.00030 0.00044 1.90342 A7 1.98457 -0.00151 -0.00506 -0.01114 -0.01715 1.96741 A8 1.88554 0.00271 0.00211 0.00122 0.00408 1.88963 A9 1.85026 0.00095 0.00285 0.00712 0.00974 1.86000 A10 1.91860 -0.00099 0.00495 0.00867 0.01385 1.93244 A11 1.87999 0.00020 -0.00314 -0.00561 -0.00843 1.87156 A12 1.94475 -0.00139 -0.00195 -0.00046 -0.00257 1.94218 A13 2.03602 0.00087 -0.00104 0.00277 0.00173 2.03775 A14 1.91193 -0.00025 0.00347 0.00754 0.01055 1.92249 A15 1.98695 0.00101 -0.00093 -0.00239 -0.00311 1.98384 A16 1.86797 -0.00024 -0.00160 -0.00313 -0.00471 1.86326 A17 1.94283 -0.00081 0.00020 0.00174 0.00216 1.94499 A18 1.88892 0.00030 -0.00100 -0.00327 -0.00420 1.88472 A19 1.86063 -0.00001 -0.00039 -0.00115 -0.00164 1.85899 A20 1.93231 -0.00084 0.00631 0.01119 0.01776 1.95007 A21 1.94827 0.00008 -0.00964 -0.02072 -0.03180 1.91647 A22 1.87684 0.00067 0.00534 0.01096 0.01670 1.89354 A23 2.00072 0.00134 0.00024 -0.00286 -0.00162 1.99910 A24 1.79052 -0.00046 -0.00276 0.00042 -0.00283 1.78769 A25 1.90462 -0.00087 0.00159 0.00403 0.00581 1.91043 A26 1.88342 0.00078 0.00050 -0.00461 -0.00411 1.87931 A27 1.85472 -0.00024 0.00168 -0.00139 0.00033 1.85505 A28 1.90599 0.00072 0.00168 -0.00244 -0.00071 1.90529 A29 1.92764 -0.00027 -0.00059 -0.00119 -0.00180 1.92585 A30 1.92838 -0.00052 0.00026 0.00144 0.00153 1.92991 A31 1.90227 0.00039 -0.00276 0.00006 -0.00265 1.89963 A32 1.94290 -0.00011 -0.00019 0.00330 0.00314 1.94604 A33 1.95962 -0.00010 -0.00485 -0.01251 -0.01810 1.94152 A34 1.91955 -0.00010 0.00238 0.00586 0.00829 1.92784 A35 1.89914 0.00009 -0.00028 -0.00136 -0.00126 1.89788 A36 1.90683 0.00008 0.00185 0.00536 0.00740 1.91423 A37 1.91526 0.00006 0.00073 0.00162 0.00254 1.91780 A38 1.86082 -0.00002 0.00045 0.00174 0.00205 1.86287 A39 1.87362 0.00060 0.00140 -0.00051 0.00089 1.87451 A40 1.89424 0.00002 0.00059 0.00207 0.00266 1.89690 A41 1.82413 -0.00000 0.00131 0.00353 0.00482 1.82895 A42 2.09273 -0.00167 0.00147 -0.00175 -0.00027 2.09245 A43 1.89646 0.00105 -0.00473 -0.00666 -0.01313 1.88333 A44 1.93388 -0.00089 0.00351 0.00659 0.01102 1.94491 A45 1.89880 -0.00013 -0.00040 -0.00541 -0.00588 1.89292 A46 2.01403 -0.00025 0.00419 0.01142 0.01616 2.03020 A47 1.85960 -0.00031 -0.00342 -0.00977 -0.01293 1.84667 A48 1.85658 0.00051 0.00054 0.00247 0.00275 1.85933 A49 2.07632 -0.00015 0.00238 0.00626 0.00836 2.08468 A50 1.89199 0.00101 -0.00029 0.00077 0.00038 1.89236 A51 1.96746 -0.00117 0.00065 -0.00085 -0.00018 1.96729 A52 1.87196 0.00000 0.00264 0.00255 0.00519 1.87715 A53 1.93897 -0.00011 -0.00361 -0.00306 -0.00663 1.93234 A54 1.89712 -0.00063 0.00224 0.00024 0.00248 1.89960 A55 1.89408 0.00090 -0.00130 0.00058 -0.00074 1.89334 A56 1.94901 0.00143 0.00012 0.00066 0.00082 1.94984 A57 1.90214 0.00069 -0.00151 -0.00630 -0.00781 1.89433 A58 1.95876 -0.00102 -0.00111 -0.00221 -0.00338 1.95538 A59 1.88434 -0.00131 0.00244 0.00319 0.00552 1.88986 A60 1.84120 -0.00127 0.00220 0.00566 0.00790 1.84910 A61 1.92666 0.00143 -0.00191 -0.00041 -0.00234 1.92432 A62 1.91345 0.00017 0.00101 0.00648 0.00734 1.92079 A63 1.92692 0.00018 0.00433 0.01219 0.01637 1.94328 A64 1.86139 0.00017 0.00327 0.00927 0.01225 1.87365 A65 1.95576 0.00053 0.00236 0.00473 0.00700 1.96276 A66 1.97226 -0.00025 -0.00132 -0.00203 -0.00332 1.96894 A67 1.81026 -0.00010 -0.00047 -0.00043 -0.00089 1.80937 A68 1.96231 -0.00025 0.00090 -0.00021 0.00071 1.96302 A69 1.88231 0.00009 0.00072 -0.00074 0.00001 1.88232 A70 1.86997 -0.00002 -0.00247 -0.00164 -0.00414 1.86582 A71 1.90039 -0.00050 -0.00008 -0.00165 -0.00176 1.89863 A72 1.90777 0.00030 0.00091 -0.00069 0.00024 1.90802 A73 1.88428 -0.00011 -0.00097 0.00070 -0.00028 1.88399 A74 2.01977 0.00010 0.00052 -0.00079 -0.00025 2.01951 A75 1.88171 0.00007 -0.00065 0.00219 0.00153 1.88324 A76 1.86539 0.00013 0.00014 0.00044 0.00058 1.86597 A77 1.80378 -0.00000 -0.00187 -0.00100 -0.00288 1.80090 A78 1.97903 -0.00014 -0.00182 -0.00238 -0.00427 1.97476 A79 1.90745 0.00098 0.00315 0.00656 0.00957 1.91702 A80 1.92974 0.00034 0.00018 0.00131 0.00157 1.93131 A81 1.86122 -0.00036 0.00088 -0.00015 0.00075 1.86197 A82 1.94874 -0.00093 -0.00314 -0.00592 -0.00901 1.93973 A83 1.88340 -0.00011 -0.00021 0.00106 0.00083 1.88423 A84 1.93062 0.00012 -0.00064 -0.00250 -0.00318 1.92743 A85 1.91960 -0.00005 0.00002 0.00173 0.00167 1.92126 A86 1.97634 0.00023 0.00063 -0.00008 0.00058 1.97692 A87 1.90821 -0.00023 -0.00002 -0.00169 -0.00170 1.90651 A88 1.86157 -0.00019 -0.00172 0.00067 -0.00103 1.86054 A89 1.88545 0.00018 0.00109 -0.00035 0.00077 1.88622 A90 1.91025 0.00007 0.00001 -0.00023 -0.00023 1.91002 A91 1.88846 -0.00036 -0.00129 -0.00079 -0.00208 1.88638 A92 1.92340 0.00034 0.00103 -0.00103 -0.00000 1.92340 A93 1.88875 0.00006 -0.00025 0.00187 0.00162 1.89037 A94 1.94729 0.00003 -0.00015 -0.00032 -0.00046 1.94683 A95 1.94638 0.00014 0.00001 -0.00027 -0.00026 1.94612 A96 1.86897 -0.00019 0.00069 0.00061 0.00130 1.87027 A97 1.90862 0.00043 -0.00124 -0.00094 -0.00218 1.90644 A98 1.92589 -0.00048 -0.00019 -0.00136 -0.00155 1.92433 A99 1.85503 0.00010 -0.00058 -0.00081 -0.00140 1.85363 A100 1.87161 0.00091 0.00140 0.00196 0.00328 1.87489 A101 1.87300 -0.00111 0.00266 0.00708 0.00973 1.88273 A102 1.90031 0.00038 0.00044 -0.00219 -0.00170 1.89861 A103 2.02650 -0.00068 -0.00012 0.00060 0.00047 2.02697 A104 1.91255 -0.00047 -0.00222 -0.00385 -0.00610 1.90646 A105 1.87675 0.00101 -0.00198 -0.00355 -0.00555 1.87121 A106 1.94858 -0.00128 -0.00036 0.00144 0.00099 1.94957 A107 1.88145 0.00028 -0.00031 -0.00075 -0.00102 1.88044 A108 1.87942 0.00040 -0.00000 -0.00092 -0.00093 1.87850 A109 1.94313 0.00021 0.00122 0.00354 0.00478 1.94791 A110 1.88543 0.00085 -0.00104 -0.00149 -0.00251 1.88292 A111 1.92507 -0.00048 0.00048 -0.00199 -0.00153 1.92354 A112 1.84565 -0.00119 -0.00268 -0.00342 -0.00610 1.83955 A113 1.89212 0.00002 0.00014 -0.00014 -0.00000 1.89211 A114 1.88943 -0.00019 -0.00043 -0.00067 -0.00110 1.88833 A115 1.89149 0.00044 -0.00433 -0.00213 -0.00653 1.88496 A116 1.98563 -0.00050 -0.00021 0.00137 0.00118 1.98681 A117 1.91454 -0.00052 0.00310 0.00157 0.00467 1.91921 A118 1.84218 0.00086 0.00019 -0.00104 -0.00084 1.84133 A119 1.90457 -0.00040 0.00155 0.00122 0.00281 1.90738 A120 1.92265 0.00017 -0.00042 -0.00109 -0.00153 1.92112 A121 1.89922 0.00185 0.00134 0.00076 0.00208 1.90129 A122 1.87540 -0.00003 -0.00046 -0.00225 -0.00272 1.87269 A123 1.93249 -0.00105 0.00051 0.00363 0.00411 1.93660 A124 1.88946 -0.00027 -0.00174 -0.00644 -0.00818 1.88128 A125 1.98059 -0.00074 0.00090 0.00386 0.00474 1.98533 A126 1.88333 0.00026 -0.00070 -0.00016 -0.00084 1.88248 A127 1.83173 0.00146 0.00082 0.00245 0.00328 1.83500 A128 1.89440 -0.00064 -0.00015 -0.00086 -0.00101 1.89339 A129 1.91633 0.00061 0.00317 0.00204 0.00520 1.92153 A130 1.96839 0.00029 0.00213 0.00591 0.00803 1.97642 A131 1.85219 -0.00060 -0.00565 -0.00338 -0.00905 1.84315 D1 -2.90580 -0.00035 -0.00098 0.00762 0.00671 -2.89909 D2 1.24274 -0.00005 -0.00549 0.00303 -0.00249 1.24025 D3 -0.84371 -0.00033 -0.00581 -0.00088 -0.00691 -0.85062 D4 -0.83277 0.00018 0.00093 0.00383 0.00485 -0.82791 D5 -2.96741 0.00048 -0.00358 -0.00075 -0.00435 -2.97176 D6 1.22932 0.00020 -0.00390 -0.00466 -0.00876 1.22055 D7 1.30063 0.00010 0.00015 0.00707 0.00723 1.30786 D8 -0.83402 0.00041 -0.00436 0.00248 -0.00197 -0.83599 D9 -2.92047 0.00012 -0.00468 -0.00143 -0.00639 -2.92686 D10 -1.74382 0.00068 0.01332 0.05634 0.06925 -1.67457 D11 2.39086 -0.00030 0.00854 0.04794 0.05695 2.44782 D12 0.32819 0.00005 0.01240 0.05499 0.06732 0.39551 D13 0.88130 0.00026 -0.01325 -0.02961 -0.04301 0.83830 D14 3.06917 -0.00025 -0.01093 -0.02311 -0.03406 3.03511 D15 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-0.03028 0.01162 -0.01877 0.06164 D34 -1.47282 -0.00040 -0.01169 -0.03278 -0.04455 -1.51737 D35 2.73007 -0.00004 -0.01383 -0.03241 -0.04617 2.68389 D36 0.58794 -0.00021 -0.01432 -0.03414 -0.04846 0.53949 D37 -1.01269 0.00038 0.00626 0.01838 0.02504 -0.98766 D38 1.11451 0.00035 0.00701 0.02084 0.02791 1.14242 D39 -3.13632 0.00032 0.00872 0.02545 0.03432 -3.10200 D40 3.05744 -0.00015 0.00472 0.01453 0.01946 3.07690 D41 -1.09854 -0.00018 0.00547 0.01699 0.02233 -1.07621 D42 0.93382 -0.00021 0.00718 0.02160 0.02875 0.96256 D43 1.01822 0.00013 0.00568 0.01691 0.02277 1.04099 D44 -3.13776 0.00010 0.00643 0.01938 0.02564 -3.11212 D45 -1.10541 0.00007 0.00813 0.02398 0.03206 -1.07335 D46 0.82262 0.00042 0.00601 0.00383 0.00996 0.83258 D47 -1.13978 0.00012 0.00353 -0.00099 0.00266 -1.13712 D48 2.99397 0.00023 0.01009 0.01348 0.02345 3.01742 D49 1.03157 -0.00008 0.00761 0.00867 0.01615 1.04772 D50 -1.23282 0.00015 0.00877 0.00980 0.01859 -1.21423 D51 3.08797 -0.00016 0.00629 0.00499 0.01128 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-0.02878 -0.58414 D88 2.94426 0.00041 -0.05062 -0.10591 -0.15684 2.78742 D89 0.89855 -0.00002 -0.05775 -0.12834 -0.18656 0.71199 D90 0.78002 -0.00009 -0.05036 -0.11126 -0.16110 0.61892 D91 -1.26570 -0.00051 -0.05750 -0.13369 -0.19081 -1.45651 D92 -1.27790 0.00008 -0.04891 -0.10740 -0.15630 -1.43420 D93 2.95957 -0.00034 -0.05604 -0.12983 -0.18601 2.77355 D94 1.00363 -0.00014 -0.00913 -0.02194 -0.03113 0.97250 D95 -1.23501 -0.00004 -0.01128 -0.02400 -0.03532 -1.27033 D96 3.02930 0.00016 -0.00744 -0.02084 -0.02833 3.00097 D97 1.19270 0.00005 0.00422 0.00387 0.00804 1.20074 D98 -2.86878 0.00004 0.00545 0.00123 0.00666 -2.86212 D99 -0.84574 0.00030 0.00556 0.00177 0.00732 -0.83842 D100 -2.91954 -0.00080 0.00241 0.00129 0.00368 -2.91586 D101 -0.69784 -0.00081 0.00364 -0.00135 0.00230 -0.69554 D102 1.32520 -0.00055 0.00376 -0.00080 0.00296 1.32816 D103 -0.83663 -0.00016 0.00005 0.00030 0.00033 -0.83630 D104 1.38507 -0.00017 0.00128 -0.00234 -0.00105 1.38402 D105 -2.87507 0.00009 0.00140 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0.00859 -3.06656 D159 1.13113 -0.00013 0.00130 0.01016 0.01145 1.14258 D160 -3.07625 -0.00116 0.00246 0.00947 0.01195 -3.06429 D161 1.06752 -0.00081 0.00138 0.00464 0.00603 1.07356 D162 -1.00938 -0.00061 0.00098 0.00790 0.00889 -1.00049 D163 1.08172 -0.00066 0.00536 0.01558 0.02094 1.10266 D164 -1.05770 -0.00030 0.00428 0.01075 0.01502 -1.04268 D165 -3.13460 -0.00011 0.00389 0.01402 0.01788 -3.11672 D166 -2.90886 -0.00058 -0.01124 -0.00506 -0.01625 -2.92510 D167 -0.78114 0.00027 -0.00925 0.00017 -0.00915 -0.79029 D168 1.31659 -0.00041 -0.01205 -0.00413 -0.01616 1.30043 D169 1.11062 -0.00002 0.00056 -0.00193 -0.00134 1.10928 D170 -3.05875 -0.00007 -0.00020 0.00063 0.00039 -3.05836 D171 -1.02312 0.00007 0.00014 0.00047 0.00062 -1.02250 D172 2.96489 0.00014 0.01264 0.02363 0.03627 3.00116 D173 0.84619 -0.00006 0.01230 0.02564 0.03794 0.88413 D174 -1.24297 0.00007 0.01152 0.02526 0.03679 -1.20619 D175 -1.03128 -0.00029 -0.01132 -0.00862 -0.01993 -1.05121 D176 -3.07436 -0.00136 -0.00854 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-0.00038 0.00352 -0.00258 0.00091 3.10025 D195 -1.11797 0.00009 0.00391 -0.00381 0.00007 -1.11790 D196 3.06983 -0.00088 0.00620 0.00001 0.00618 3.07601 D197 -1.08013 -0.00075 0.00372 -0.00011 0.00361 -1.07651 D198 0.98575 -0.00028 0.00411 -0.00134 0.00277 0.98853 D199 -1.09717 -0.00079 0.00687 -0.00125 0.00560 -1.09157 D200 1.03606 -0.00066 0.00438 -0.00136 0.00303 1.03909 D201 3.10194 -0.00018 0.00477 -0.00259 0.00219 3.10413 D202 2.99138 0.00019 0.00354 -0.01450 -0.01099 2.98040 D203 0.84862 0.00147 0.00342 -0.01803 -0.01458 0.83404 D204 -1.24425 0.00058 0.00362 -0.01714 -0.01353 -1.25778 D205 -1.47937 0.00069 0.02189 0.04314 0.06501 -1.41436 D206 2.73229 -0.00013 0.02720 0.04568 0.07291 2.80520 D207 0.67853 -0.00024 0.02548 0.04538 0.07085 0.74938 D208 -1.28363 -0.00007 0.02808 -0.00170 0.02638 -1.25725 D209 2.93801 0.00010 0.03171 -0.00255 0.02915 2.96716 D210 2.96639 -0.00088 0.02886 0.00407 0.03293 2.99932 D211 0.90485 -0.00071 0.03249 0.00322 0.03569 0.94054 D212 0.87626 -0.00056 0.03037 0.00628 0.03666 0.91293 D213 -1.18528 -0.00039 0.03400 0.00542 0.03943 -1.14585 Item Value Threshold Converged? Maximum Force 0.004530 0.002500 NO RMS Force 0.000706 0.001667 YES Maximum Displacement 0.695315 0.010000 NO RMS Displacement 0.100441 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902231 1.442509 0.050641 2 6 0 -0.444662 0.706724 0.107251 3 8 0 1.880145 0.567252 -0.545046 4 6 0 0.896800 2.722882 -0.797952 5 6 0 -1.628963 1.652216 0.405611 6 8 0 -0.354660 -0.308571 1.089389 7 6 0 2.678565 -0.158459 0.323430 8 6 0 -0.309921 3.593562 -0.432061 9 7 0 2.148359 3.483209 -0.724140 10 8 0 -2.874620 0.934573 0.496136 11 6 0 -1.633520 2.814813 -0.600202 12 8 0 3.802286 0.688235 0.643200 13 6 0 3.156217 -1.454434 -0.385745 14 6 0 -3.507774 0.488663 -0.667560 15 7 0 -2.862452 3.598250 -0.504857 16 6 0 5.058457 0.096286 0.951140 17 6 0 4.434551 -1.134505 -1.170748 18 8 0 2.171120 -2.005744 -1.237296 19 8 0 -3.001224 -0.781870 -1.092999 20 6 0 -5.016330 0.336113 -0.377823 21 6 0 5.563250 -0.852463 -0.179435 22 6 0 5.077939 -0.572843 2.329452 23 7 0 4.691201 -2.208159 -2.140170 24 6 0 -3.083522 -1.794824 -0.072202 25 6 0 -5.240468 -0.799570 0.617806 26 8 0 -5.557418 1.551449 0.104150 27 8 0 6.641995 -0.304515 -0.935154 28 8 0 4.814384 0.419895 3.303548 29 6 0 -4.568063 -2.091041 0.161357 30 6 0 -2.225937 -2.972746 -0.512732 31 8 0 -6.645386 -0.967346 0.775423 32 8 0 -4.812307 -3.042385 1.209780 33 7 0 -0.826386 -2.541767 -0.584614 34 1 0 1.212732 1.692189 1.075034 35 1 0 -0.611666 0.280951 -0.892696 36 1 0 0.783495 2.408531 -1.845227 37 1 0 -1.510368 2.048623 1.422073 38 1 0 -0.408524 -1.185754 0.622930 39 1 0 2.131801 -0.383531 1.245129 40 1 0 -0.222430 3.956967 0.604180 41 1 0 -0.313888 4.479766 -1.078230 42 1 0 2.915456 2.822753 -0.860120 43 1 0 2.266540 3.827303 0.230828 44 1 0 -1.607491 2.394927 -1.619007 45 1 0 3.395244 -2.195084 0.398993 46 1 0 -3.351251 1.168765 -1.504373 47 1 0 -2.719996 4.522179 -0.909622 48 1 0 -3.142566 3.731434 0.464564 49 1 0 5.742000 0.951207 1.002309 50 1 0 4.256673 -0.220676 -1.747182 51 1 0 2.694951 -2.347413 -1.993827 52 1 0 -5.494350 0.052774 -1.329852 53 1 0 5.877294 -1.814765 0.265706 54 1 0 4.334640 -1.385588 2.368498 55 1 0 6.071825 -1.032572 2.478184 56 1 0 5.389933 -1.894688 -2.810327 57 1 0 5.092064 -3.020910 -1.669662 58 1 0 -2.644896 -1.401986 0.850146 59 1 0 -4.783751 -0.500182 1.573284 60 1 0 -6.437760 1.324036 0.446685 61 1 0 7.401084 -0.185702 -0.343550 62 1 0 4.699445 -0.019131 4.159434 63 1 0 -5.034880 -2.432627 -0.774918 64 1 0 -2.300591 -3.740283 0.267334 65 1 0 -2.606204 -3.408175 -1.453833 66 1 0 -6.747206 -1.785659 1.292019 67 1 0 -4.683767 -3.933388 0.852045 68 1 0 -0.689869 -1.929054 -1.385754 69 1 0 -0.176396 -3.311055 -0.715154 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2211956 0.0660764 0.0576825 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4070.4635400172 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92102773 A.U. after 13 cycles Convg = 0.1010D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004438357 RMS 0.000745682 Step number 61 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.19D-01 RLast= 6.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00135 0.00160 0.00280 0.00314 0.00374 Eigenvalues --- 0.00485 0.00533 0.00594 0.00695 0.00701 Eigenvalues --- 0.00774 0.00839 0.00952 0.01046 0.01083 Eigenvalues --- 0.01174 0.01260 0.01299 0.01358 0.01383 Eigenvalues --- 0.01537 0.01591 0.01813 0.01988 0.02096 Eigenvalues --- 0.02813 0.02938 0.03023 0.03134 0.03385 Eigenvalues --- 0.03635 0.03823 0.03912 0.04080 0.04158 Eigenvalues --- 0.04240 0.04279 0.04330 0.04467 0.04526 Eigenvalues --- 0.04585 0.04684 0.04750 0.04763 0.04805 Eigenvalues --- 0.04863 0.04935 0.04970 0.05037 0.05100 Eigenvalues --- 0.05118 0.05171 0.05256 0.05269 0.05382 Eigenvalues --- 0.05444 0.05581 0.05649 0.05727 0.05817 Eigenvalues --- 0.05875 0.05953 0.05994 0.06240 0.06349 Eigenvalues --- 0.06553 0.06658 0.06680 0.06791 0.06964 Eigenvalues --- 0.07122 0.07218 0.07340 0.07551 0.07891 Eigenvalues --- 0.08074 0.08475 0.08525 0.08968 0.09203 Eigenvalues --- 0.09416 0.10061 0.10315 0.10572 0.11071 Eigenvalues --- 0.11126 0.11612 0.12164 0.12761 0.12910 Eigenvalues --- 0.13702 0.14112 0.14900 0.15509 0.15849 Eigenvalues --- 0.15926 0.15981 0.16010 0.16017 0.16027 Eigenvalues --- 0.16034 0.16109 0.16122 0.16179 0.16247 Eigenvalues --- 0.16292 0.16414 0.16617 0.16688 0.16839 Eigenvalues --- 0.17239 0.17687 0.18236 0.18306 0.18829 Eigenvalues --- 0.19332 0.19368 0.19722 0.20131 0.20791 Eigenvalues --- 0.20989 0.21502 0.21722 0.22344 0.23773 Eigenvalues --- 0.25199 0.25599 0.25977 0.26333 0.26731 Eigenvalues --- 0.26861 0.27112 0.27150 0.27240 0.27425 Eigenvalues --- 0.27760 0.28146 0.28338 0.28572 0.29131 Eigenvalues --- 0.30968 0.32566 0.33034 0.34068 0.34159 Eigenvalues --- 0.34185 0.34244 0.34289 0.34315 0.34336 Eigenvalues --- 0.34378 0.34380 0.34421 0.34427 0.34453 Eigenvalues --- 0.34544 0.34554 0.34571 0.34651 0.34686 Eigenvalues --- 0.34845 0.35191 0.35251 0.35290 0.35606 Eigenvalues --- 0.35807 0.36135 0.36694 0.36905 0.37716 Eigenvalues --- 0.38192 0.38843 0.39411 0.40040 0.40796 Eigenvalues --- 0.41258 0.41469 0.41855 0.41976 0.42611 Eigenvalues --- 0.43914 0.43966 0.43987 0.44015 0.44068 Eigenvalues --- 0.44112 0.44197 0.44295 0.45019 0.46942 Eigenvalues --- 0.48713 0.51309 0.51430 0.51478 0.51557 Eigenvalues --- 0.51631 0.51883 0.53933 0.71098 1.16419 Eigenvalues --- 3.890851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.607 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.68543 0.31457 Cosine: 0.607 > 0.500 Length: 1.651 GDIIS step was calculated using 2 of the last 61 vectors. Iteration 1 RMS(Cart)= 0.03080060 RMS(Int)= 0.00024324 Iteration 2 RMS(Cart)= 0.00073068 RMS(Int)= 0.00004714 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004714 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90226 0.00109 -0.00390 0.00268 -0.00120 2.90105 R2 2.72359 -0.00058 0.00042 -0.00120 -0.00078 2.72281 R3 2.90274 0.00132 -0.00085 0.00126 0.00030 2.90304 R4 2.07709 -0.00011 -0.00016 0.00006 -0.00010 2.07700 R5 2.91872 -0.00039 -0.00021 -0.00240 -0.00260 2.91612 R6 2.67482 0.00142 0.00025 0.00251 0.00275 2.67758 R7 2.07790 -0.00119 0.00057 -0.00143 -0.00086 2.07704 R8 2.61738 0.00107 -0.00061 0.00063 0.00002 2.61740 R9 2.89575 0.00003 0.00025 0.00023 0.00047 2.89622 R10 2.77085 0.00020 0.00004 -0.00036 -0.00032 2.77053 R11 2.07736 0.00011 0.00007 -0.00022 -0.00015 2.07721 R12 2.72204 -0.00319 0.00014 -0.00261 -0.00247 2.71957 R13 2.90509 0.00071 0.00113 0.00141 0.00266 2.90775 R14 2.07388 0.00005 -0.00022 -0.00002 -0.00024 2.07364 R15 1.88019 -0.00294 -0.00091 -0.00152 -0.00244 1.87776 R16 2.72664 -0.00003 -0.00019 0.00041 0.00022 2.72686 R17 2.93403 -0.00050 0.00071 0.00091 0.00161 2.93564 R18 2.06935 -0.00032 0.00082 -0.00088 -0.00006 2.06929 R19 2.91939 -0.00054 -0.00011 -0.00035 -0.00049 2.91890 R20 2.08171 0.00011 0.00039 -0.00021 0.00018 2.08190 R21 2.07260 0.00012 -0.00005 0.00026 0.00021 2.07281 R22 1.93005 -0.00025 -0.00006 -0.00014 -0.00020 1.92985 R23 1.93116 -0.00009 0.00003 -0.00020 -0.00017 1.93099 R24 2.64150 -0.00147 -0.00010 0.00019 0.00009 2.64159 R25 2.76000 0.00056 0.00095 0.00202 0.00297 2.76296 R26 2.08294 -0.00014 -0.00119 0.00098 -0.00021 2.08273 R27 2.68793 -0.00005 -0.00048 -0.00005 -0.00053 2.68740 R28 2.89857 0.00139 0.00057 0.00044 0.00101 2.89958 R29 2.67214 -0.00119 -0.00143 -0.00089 -0.00232 2.66982 R30 2.08856 0.00074 0.00060 0.00069 0.00129 2.08986 R31 2.70689 0.00073 -0.00118 -0.00003 -0.00121 2.70568 R32 2.91714 -0.00093 -0.00195 -0.00062 -0.00257 2.91457 R33 2.05910 0.00082 0.00081 0.00031 0.00112 2.06022 R34 1.92509 -0.00036 0.00031 -0.00050 -0.00019 1.92490 R35 1.92342 -0.00015 0.00095 -0.00076 0.00018 1.92360 R36 2.94769 0.00006 -0.00002 0.00035 0.00033 2.94802 R37 2.89557 0.00010 -0.00071 0.00035 -0.00036 2.89522 R38 2.07073 0.00014 -0.00011 0.00012 0.00002 2.07074 R39 2.88838 -0.00033 0.00049 -0.00017 0.00032 2.88870 R40 2.77628 -0.00081 -0.00060 0.00005 -0.00056 2.77572 R41 2.06923 -0.00000 0.00003 -0.00012 -0.00009 2.06914 R42 1.85489 0.00011 -0.00018 0.00014 -0.00004 1.85485 R43 2.72204 -0.00094 -0.00034 -0.00135 -0.00170 2.72034 R44 2.88534 0.00095 0.00013 0.00066 0.00080 2.88614 R45 2.67389 -0.00137 -0.00096 0.00107 0.00011 2.67400 R46 2.08311 0.00025 -0.00000 -0.00023 -0.00024 2.08288 R47 2.69579 -0.00041 -0.00011 -0.00038 -0.00048 2.69531 R48 2.08966 0.00008 0.00012 0.00018 0.00030 2.08997 R49 2.67505 0.00021 0.00004 0.00003 0.00007 2.67512 R50 2.08262 -0.00011 0.00017 -0.00020 -0.00004 2.08259 R51 2.08837 -0.00009 -0.00000 0.00006 0.00006 2.08842 R52 1.92307 0.00013 -0.00005 0.00028 0.00023 1.92330 R53 1.92959 0.00008 -0.00007 0.00027 0.00020 1.92978 R54 2.89453 0.00024 0.00064 0.00059 0.00123 2.89576 R55 2.87650 0.00052 0.00050 -0.00049 0.00002 2.87651 R56 2.06788 0.00039 0.00006 0.00032 0.00038 2.06826 R57 2.88353 0.00067 0.00070 0.00018 0.00087 2.88441 R58 2.69031 0.00084 -0.00017 0.00068 0.00051 2.69082 R59 2.07970 0.00000 -0.00009 -0.00010 -0.00019 2.07951 R60 1.83610 0.00046 -0.00017 0.00041 0.00025 1.83635 R61 1.83248 0.00011 0.00000 0.00005 0.00005 1.83253 R62 1.83069 0.00002 -0.00007 0.00000 -0.00007 1.83062 R63 2.71483 -0.00081 -0.00034 0.00063 0.00028 2.71512 R64 2.07974 0.00011 -0.00010 0.00002 -0.00008 2.07966 R65 2.77066 0.00179 0.00216 0.00102 0.00318 2.77384 R66 2.07284 -0.00000 -0.00009 0.00001 -0.00008 2.07276 R67 2.08716 -0.00073 -0.00011 -0.00072 -0.00083 2.08633 R68 1.83885 -0.00094 0.00038 -0.00054 -0.00016 1.83869 R69 1.83058 -0.00017 -0.00025 -0.00026 -0.00051 1.83007 R70 1.92333 0.00021 0.00029 0.00003 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0.00985 2.50831 D107 0.37537 -0.00025 0.00326 0.00326 0.00653 0.38190 D108 -1.70796 -0.00051 0.00283 0.00461 0.00743 -1.70053 D109 0.96673 0.00167 -0.00446 0.00358 -0.00088 0.96585 D110 -1.11842 -0.00011 -0.00622 0.00687 0.00065 -1.11778 D111 3.10061 -0.00034 -0.00492 0.00546 0.00055 3.10116 D112 -1.17120 0.00067 0.00755 -0.00262 0.00492 -1.16627 D113 0.97683 0.00050 0.00874 -0.00563 0.00310 0.97993 D114 3.07410 0.00053 0.00953 -0.00576 0.00376 3.07786 D115 0.94855 0.00039 0.00765 -0.00239 0.00527 0.95382 D116 3.09658 0.00022 0.00884 -0.00540 0.00345 3.10003 D117 -1.08934 0.00025 0.00963 -0.00553 0.00411 -1.08523 D118 2.96418 -0.00062 0.00410 -0.00010 0.00401 2.96819 D119 -1.17098 -0.00078 0.00529 -0.00311 0.00219 -1.16879 D120 0.92629 -0.00075 0.00608 -0.00323 0.00285 0.92914 D121 -0.22068 0.00013 -0.00367 0.00641 0.00273 -0.21794 D122 1.86030 0.00023 -0.00374 0.00778 0.00404 1.86434 D123 -2.28914 0.00022 -0.00338 0.00772 0.00433 -2.28480 D124 2.02524 -0.00006 -0.00430 0.00621 0.00190 2.02714 D125 -2.17697 0.00004 -0.00438 0.00759 0.00321 -2.17376 D126 -0.04322 0.00004 -0.00402 0.00753 0.00350 -0.03972 D127 -2.20490 0.00001 -0.00284 0.00569 0.00285 -2.20205 D128 -0.12392 0.00011 -0.00291 0.00706 0.00415 -0.11976 D129 2.00983 0.00010 -0.00255 0.00700 0.00445 2.01428 D130 -1.06097 0.00021 0.00052 0.00465 0.00518 -1.05579 D131 1.07052 0.00029 0.00112 0.00415 0.00527 1.07579 D132 3.11132 0.00017 0.00034 0.00477 0.00511 3.11643 D133 2.97953 -0.00010 0.00287 0.00485 0.00772 2.98725 D134 -1.17217 -0.00002 0.00347 0.00435 0.00782 -1.16435 D135 0.86863 -0.00014 0.00269 0.00497 0.00766 0.87629 D136 0.91673 0.00008 0.00218 0.00550 0.00768 0.92441 D137 3.04822 0.00016 0.00278 0.00500 0.00777 3.05599 D138 -1.19417 0.00004 0.00199 0.00562 0.00761 -1.18655 D139 -0.79240 0.00020 0.00039 -0.00814 -0.00776 -0.80016 D140 -2.94305 0.00026 0.00072 -0.00830 -0.00758 -2.95063 D141 1.28848 0.00011 0.00059 -0.00894 -0.00835 1.28013 D142 -2.94752 0.00002 -0.00001 -0.00458 -0.00460 -2.95211 D143 1.18502 0.00009 0.00032 -0.00474 -0.00442 1.18060 D144 -0.86663 -0.00007 0.00019 -0.00538 -0.00520 -0.87183 D145 1.24724 -0.00010 0.00053 -0.00608 -0.00556 1.24168 D146 -0.90341 -0.00004 0.00086 -0.00624 -0.00539 -0.90880 D147 -2.95506 -0.00020 0.00073 -0.00688 -0.00616 -2.96122 D148 2.89715 -0.00009 0.00069 0.00400 0.00469 2.90184 D149 -1.35541 0.00019 0.00190 0.00432 0.00622 -1.34919 D150 -1.23585 -0.00034 0.00142 -0.00066 0.00075 -1.23509 D151 0.79478 -0.00006 0.00263 -0.00034 0.00229 0.79706 D152 0.86199 -0.00025 0.00072 0.00114 0.00186 0.86385 D153 2.89261 0.00002 0.00194 0.00145 0.00339 2.89600 D154 1.18001 0.00036 -0.00244 -0.00425 -0.00667 1.17333 D155 -2.90588 0.00054 -0.00513 -0.00833 -0.01345 -2.91934 D156 -0.88164 0.00045 -0.00443 -0.00592 -0.01035 -0.89199 D157 -0.92122 -0.00019 -0.00457 -0.00261 -0.00718 -0.92840 D158 -3.06656 -0.00008 -0.00270 -0.00387 -0.00657 -3.07313 D159 1.14258 0.00007 -0.00360 -0.00344 -0.00704 1.13554 D160 -3.06429 -0.00040 -0.00376 -0.00099 -0.00475 -3.06905 D161 1.07356 -0.00029 -0.00190 -0.00225 -0.00415 1.06941 D162 -1.00049 -0.00014 -0.00280 -0.00182 -0.00462 -1.00511 D163 1.10266 -0.00041 -0.00659 -0.00067 -0.00726 1.09540 D164 -1.04268 -0.00029 -0.00473 -0.00193 -0.00665 -1.04933 D165 -3.11672 -0.00015 -0.00562 -0.00150 -0.00712 -3.12384 D166 -2.92510 -0.00051 0.00511 0.00417 0.00927 -2.91583 D167 -0.79029 -0.00004 0.00288 0.00331 0.00620 -0.78409 D168 1.30043 -0.00012 0.00508 0.00419 0.00927 1.30970 D169 1.10928 0.00002 0.00042 -0.00104 -0.00061 1.10867 D170 -3.05836 -0.00012 -0.00012 -0.00132 -0.00145 -3.05981 D171 -1.02250 0.00003 -0.00019 -0.00107 -0.00127 -1.02377 D172 3.00116 0.00004 -0.01141 0.00089 -0.01052 2.99064 D173 0.88413 -0.00011 -0.01194 0.00044 -0.01150 0.87263 D174 -1.20619 -0.00003 -0.01157 0.00090 -0.01068 -1.21686 D175 -1.05121 -0.00062 0.00627 -0.00283 0.00344 -1.04776 D176 -3.08962 -0.00116 0.00480 -0.00564 -0.00084 -3.09046 D177 1.02879 -0.00094 0.00558 -0.00485 0.00073 1.02952 D178 3.12333 0.00056 0.01109 0.00070 0.01179 3.13511 D179 1.08492 0.00003 0.00962 -0.00212 0.00750 1.09242 D180 -1.07986 0.00024 0.01040 -0.00133 0.00907 -1.07078 D181 1.00535 0.00014 0.00736 0.00007 0.00744 1.01279 D182 -1.03306 -0.00040 0.00589 -0.00274 0.00315 -1.02991 D183 3.08535 -0.00018 0.00667 -0.00195 0.00473 3.09007 D184 1.11583 -0.00046 -0.00859 -0.00141 -0.01000 1.10583 D185 -3.13523 0.00029 -0.00543 0.00323 -0.00221 -3.13743 D186 -1.08280 0.00003 -0.00532 0.00152 -0.00380 -1.08659 D187 -3.06290 -0.00068 -0.01232 -0.00334 -0.01565 -3.07855 D188 -1.03078 0.00007 -0.00916 0.00130 -0.00785 -1.03864 D189 1.02165 -0.00019 -0.00905 -0.00040 -0.00945 1.01220 D190 -0.92627 -0.00071 -0.00854 -0.00373 -0.01227 -0.93854 D191 1.10585 0.00004 -0.00539 0.00091 -0.00447 1.10138 D192 -3.12490 -0.00022 -0.00528 -0.00079 -0.00607 -3.13097 D193 0.96959 -0.00028 -0.00109 0.00466 0.00358 0.97317 D194 3.10025 -0.00018 -0.00029 0.00529 0.00502 3.10526 D195 -1.11790 0.00028 -0.00002 0.00519 0.00518 -1.11272 D196 3.07601 -0.00074 -0.00194 0.00435 0.00241 3.07842 D197 -1.07651 -0.00064 -0.00114 0.00498 0.00384 -1.07267 D198 0.98853 -0.00018 -0.00087 0.00488 0.00401 0.99254 D199 -1.09157 -0.00062 -0.00176 0.00513 0.00337 -1.08820 D200 1.03909 -0.00053 -0.00095 0.00576 0.00481 1.04389 D201 3.10413 -0.00007 -0.00069 0.00566 0.00497 3.10910 D202 2.98040 0.00037 0.00346 -0.01307 -0.00961 2.97079 D203 0.83404 0.00127 0.00459 -0.01112 -0.00653 0.82750 D204 -1.25778 0.00074 0.00426 -0.01251 -0.00825 -1.26603 D205 -1.41436 0.00002 -0.02045 -0.02419 -0.04464 -1.45900 D206 2.80520 -0.00012 -0.02294 -0.02486 -0.04780 2.75740 D207 0.74938 -0.00048 -0.02229 -0.02420 -0.04648 0.70289 D208 -1.25725 -0.00026 -0.00830 -0.01822 -0.02651 -1.28375 D209 2.96716 -0.00018 -0.00917 -0.00930 -0.01846 2.94870 D210 2.99932 -0.00072 -0.01036 -0.02150 -0.03186 2.96746 D211 0.94054 -0.00064 -0.01123 -0.01258 -0.02382 0.91672 D212 0.91293 -0.00095 -0.01153 -0.02185 -0.03337 0.87955 D213 -1.14585 -0.00086 -0.01240 -0.01292 -0.02533 -1.17119 Item Value Threshold Converged? Maximum Force 0.004438 0.002500 NO RMS Force 0.000746 0.001667 YES Maximum Displacement 0.182065 0.010000 NO RMS Displacement 0.030881 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899097 1.449908 0.039401 2 6 0 -0.444500 0.709294 0.094076 3 8 0 1.877735 0.578428 -0.559626 4 6 0 0.885792 2.731730 -0.807203 5 6 0 -1.628921 1.647952 0.406107 6 8 0 -0.348986 -0.313311 1.070188 7 6 0 2.673535 -0.153903 0.305712 8 6 0 -0.313166 3.606002 -0.423735 9 7 0 2.139918 3.488754 -0.747729 10 8 0 -2.876276 0.934133 0.481477 11 6 0 -1.643893 2.835884 -0.571767 12 8 0 3.794878 0.692153 0.635880 13 6 0 3.158931 -1.443880 -0.410966 14 6 0 -3.494798 0.471154 -0.683478 15 7 0 -2.863793 3.627614 -0.420983 16 6 0 5.040697 0.092938 0.969459 17 6 0 4.451985 -1.120425 -1.171063 18 8 0 2.184120 -1.983803 -1.279441 19 8 0 -2.980763 -0.802611 -1.087583 20 6 0 -5.004306 0.318481 -0.406285 21 6 0 5.562575 -0.854128 -0.154993 22 6 0 5.027090 -0.582451 2.344575 23 7 0 4.721371 -2.186570 -2.144861 24 6 0 -3.068894 -1.805020 -0.058171 25 6 0 -5.231530 -0.800687 0.607824 26 8 0 -5.552815 1.540276 0.050487 27 8 0 6.662851 -0.311339 -0.882379 28 8 0 4.739830 0.405544 3.316843 29 6 0 -4.555429 -2.097691 0.171421 30 6 0 -2.216438 -2.988337 -0.494206 31 8 0 -6.637136 -0.967111 0.763148 32 8 0 -4.804217 -3.039731 1.227355 33 7 0 -0.814319 -2.563829 -0.586107 34 1 0 1.208545 1.699368 1.064111 35 1 0 -0.613121 0.290021 -0.907847 36 1 0 0.758576 2.418890 -1.853250 37 1 0 -1.509576 2.023130 1.430368 38 1 0 -0.414736 -1.185989 0.599569 39 1 0 2.123996 -0.388052 1.223452 40 1 0 -0.208254 3.966412 0.612039 41 1 0 -0.322136 4.494433 -1.066977 42 1 0 2.904019 2.826094 -0.888958 43 1 0 2.268183 3.835605 0.204840 44 1 0 -1.652466 2.436635 -1.599011 45 1 0 3.386863 -2.191265 0.371649 46 1 0 -3.331388 1.140132 -1.528670 47 1 0 -2.730377 4.558166 -0.813213 48 1 0 -3.112535 3.742792 0.559340 49 1 0 5.728483 0.943259 1.037729 50 1 0 4.289737 -0.200423 -1.742175 51 1 0 2.716189 -2.327230 -2.029372 52 1 0 -5.471863 0.017518 -1.357957 53 1 0 5.857755 -1.822231 0.290873 54 1 0 4.283614 -1.395742 2.362851 55 1 0 6.017326 -1.042661 2.514837 56 1 0 5.435543 -1.873262 -2.798806 57 1 0 5.106074 -3.006783 -1.673587 58 1 0 -2.631240 -1.407370 0.862815 59 1 0 -4.778651 -0.486141 1.560137 60 1 0 -6.432943 1.317218 0.396786 61 1 0 7.409055 -0.202157 -0.272754 62 1 0 4.594943 -0.038151 4.165705 63 1 0 -5.017324 -2.448424 -0.763862 64 1 0 -2.289957 -3.750998 0.290676 65 1 0 -2.606528 -3.425665 -1.429872 66 1 0 -6.741660 -1.781345 1.285460 67 1 0 -4.714456 -3.934354 0.867562 68 1 0 -0.680184 -1.981389 -1.410125 69 1 0 -0.172480 -3.343775 -0.697635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2202661 0.0662741 0.0577946 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4070.5521130001 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92130470 A.U. after 12 cycles Convg = 0.1004D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005247698 RMS 0.000737554 Step number 62 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 2.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00111 0.00140 0.00281 0.00319 0.00361 Eigenvalues --- 0.00478 0.00532 0.00563 0.00691 0.00701 Eigenvalues --- 0.00761 0.00823 0.00907 0.01000 0.01085 Eigenvalues --- 0.01157 0.01268 0.01298 0.01356 0.01427 Eigenvalues --- 0.01536 0.01596 0.01819 0.01991 0.02094 Eigenvalues --- 0.02786 0.02922 0.03020 0.03155 0.03422 Eigenvalues --- 0.03681 0.03828 0.03888 0.04072 0.04144 Eigenvalues --- 0.04225 0.04297 0.04331 0.04395 0.04534 Eigenvalues --- 0.04661 0.04696 0.04758 0.04769 0.04811 Eigenvalues --- 0.04878 0.04936 0.04973 0.05022 0.05122 Eigenvalues --- 0.05171 0.05181 0.05257 0.05278 0.05384 Eigenvalues --- 0.05450 0.05581 0.05661 0.05724 0.05824 Eigenvalues --- 0.05848 0.05937 0.05979 0.06215 0.06357 Eigenvalues --- 0.06574 0.06650 0.06669 0.06777 0.06965 Eigenvalues --- 0.07114 0.07243 0.07506 0.07547 0.07981 Eigenvalues --- 0.08102 0.08445 0.08501 0.08994 0.09191 Eigenvalues --- 0.09431 0.10058 0.10438 0.10568 0.11075 Eigenvalues --- 0.11133 0.11603 0.12064 0.12685 0.12933 Eigenvalues --- 0.13705 0.14165 0.14917 0.15507 0.15848 Eigenvalues --- 0.15908 0.15984 0.15994 0.16017 0.16024 Eigenvalues --- 0.16030 0.16108 0.16112 0.16184 0.16243 Eigenvalues --- 0.16362 0.16452 0.16575 0.16623 0.16830 Eigenvalues --- 0.17359 0.17639 0.18252 0.18266 0.18830 Eigenvalues --- 0.19322 0.19481 0.19850 0.20088 0.20711 Eigenvalues --- 0.20979 0.21495 0.21700 0.22358 0.23734 Eigenvalues --- 0.25145 0.25561 0.25958 0.26349 0.26655 Eigenvalues --- 0.26873 0.27059 0.27121 0.27245 0.27494 Eigenvalues --- 0.27773 0.28073 0.28277 0.28789 0.29153 Eigenvalues --- 0.30357 0.32453 0.33058 0.34080 0.34152 Eigenvalues --- 0.34186 0.34286 0.34302 0.34312 0.34318 Eigenvalues --- 0.34374 0.34389 0.34416 0.34426 0.34449 Eigenvalues --- 0.34515 0.34557 0.34597 0.34663 0.34694 Eigenvalues --- 0.34823 0.35225 0.35258 0.35384 0.35675 Eigenvalues --- 0.36101 0.36262 0.36740 0.36826 0.37723 Eigenvalues --- 0.38181 0.38749 0.39438 0.40367 0.40836 Eigenvalues --- 0.41254 0.41531 0.41854 0.42057 0.42627 Eigenvalues --- 0.43904 0.43958 0.43998 0.44017 0.44073 Eigenvalues --- 0.44115 0.44207 0.44270 0.44980 0.46664 Eigenvalues --- 0.49026 0.51306 0.51422 0.51478 0.51558 Eigenvalues --- 0.51624 0.51914 0.53828 0.70236 1.25550 Eigenvalues --- 3.440601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.669 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.22476 -0.22476 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 62 vectors. Iteration 1 RMS(Cart)= 0.08909581 RMS(Int)= 0.00411522 Iteration 2 RMS(Cart)= 0.00548895 RMS(Int)= 0.00010998 Iteration 3 RMS(Cart)= 0.00009147 RMS(Int)= 0.00006626 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006626 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90105 0.00110 -0.00027 0.00474 0.00441 2.90547 R2 2.72281 -0.00054 -0.00018 -0.00316 -0.00333 2.71948 R3 2.90304 0.00064 0.00007 0.00438 0.00457 2.90761 R4 2.07700 -0.00004 -0.00002 0.00089 0.00087 2.07787 R5 2.91612 0.00067 -0.00058 -0.00328 -0.00390 2.91222 R6 2.67758 0.00085 0.00062 0.00183 0.00245 2.68002 R7 2.07704 -0.00086 -0.00019 -0.00160 -0.00179 2.07525 R8 2.61740 0.00078 0.00001 0.00183 0.00183 2.61923 R9 2.89622 -0.00033 0.00011 0.00097 0.00111 2.89733 R10 2.77053 0.00029 -0.00007 -0.00099 -0.00106 2.76947 R11 2.07721 0.00024 -0.00003 -0.00043 -0.00046 2.07675 R12 2.71957 -0.00228 -0.00055 -0.00734 -0.00789 2.71168 R13 2.90775 0.00039 0.00060 0.00008 0.00054 2.90829 R14 2.07364 0.00030 -0.00006 0.00057 0.00052 2.07415 R15 1.87776 -0.00181 -0.00055 -0.00191 -0.00246 1.87530 R16 2.72686 -0.00002 0.00005 -0.00052 -0.00049 2.72637 R17 2.93564 -0.00063 0.00036 0.00089 0.00125 2.93689 R18 2.06929 -0.00036 -0.00001 -0.00199 -0.00200 2.06728 R19 2.91890 -0.00073 -0.00011 -0.00397 -0.00401 2.91489 R20 2.08190 0.00014 0.00004 -0.00072 -0.00068 2.08122 R21 2.07281 -0.00001 0.00005 0.00038 0.00043 2.07324 R22 1.92985 -0.00019 -0.00004 -0.00044 -0.00048 1.92937 R23 1.93099 -0.00002 -0.00004 -0.00043 -0.00046 1.93052 R24 2.64159 -0.00196 0.00002 0.00015 0.00017 2.64176 R25 2.76296 -0.00075 0.00067 0.00018 0.00085 2.76382 R26 2.08273 -0.00014 -0.00005 0.00329 0.00324 2.08598 R27 2.68740 -0.00002 -0.00012 -0.00122 -0.00136 2.68604 R28 2.89958 0.00104 0.00023 0.00214 0.00237 2.90195 R29 2.66982 -0.00082 -0.00052 -0.00143 -0.00195 2.66786 R30 2.08986 0.00047 0.00029 0.00110 0.00139 2.09124 R31 2.70568 0.00045 -0.00027 -0.00113 -0.00141 2.70428 R32 2.91457 -0.00001 -0.00058 -0.00078 -0.00136 2.91321 R33 2.06022 0.00076 0.00025 -0.00015 0.00010 2.06032 R34 1.92490 -0.00041 -0.00004 -0.00206 -0.00211 1.92279 R35 1.92360 -0.00037 0.00004 -0.00342 -0.00338 1.92023 R36 2.94802 0.00016 0.00007 0.00081 0.00089 2.94891 R37 2.89522 0.00018 -0.00008 0.00045 0.00037 2.89559 R38 2.07074 0.00010 0.00000 0.00021 0.00021 2.07096 R39 2.88870 -0.00020 0.00007 0.00022 0.00032 2.88902 R40 2.77572 -0.00070 -0.00013 0.00004 -0.00008 2.77564 R41 2.06914 -0.00002 -0.00002 -0.00018 -0.00020 2.06894 R42 1.85485 0.00001 -0.00001 0.00033 0.00032 1.85518 R43 2.72034 -0.00049 -0.00038 -0.00222 -0.00259 2.71775 R44 2.88614 0.00074 0.00018 0.00086 0.00103 2.88717 R45 2.67400 -0.00180 0.00003 0.00234 0.00236 2.67636 R46 2.08288 0.00036 -0.00005 -0.00024 -0.00030 2.08258 R47 2.69531 -0.00034 -0.00011 -0.00095 -0.00106 2.69425 R48 2.08997 0.00003 0.00007 0.00047 0.00054 2.09051 R49 2.67512 0.00022 0.00002 0.00010 0.00012 2.67524 R50 2.08259 -0.00014 -0.00001 -0.00011 -0.00012 2.08247 R51 2.08842 -0.00008 0.00001 0.00012 0.00014 2.08856 R52 1.92330 0.00000 0.00005 0.00033 0.00038 1.92368 R53 1.92978 0.00001 0.00004 0.00031 0.00035 1.93014 R54 2.89576 -0.00017 0.00028 0.00151 0.00179 2.89755 R55 2.87651 0.00007 0.00000 -0.00087 -0.00086 2.87565 R56 2.06826 0.00024 0.00009 0.00086 0.00095 2.06921 R57 2.88441 0.00037 0.00020 -0.00002 0.00019 2.88459 R58 2.69082 0.00041 0.00011 0.00010 0.00021 2.69103 R59 2.07951 -0.00001 -0.00004 -0.00014 -0.00019 2.07932 R60 1.83635 0.00029 0.00006 0.00065 0.00071 1.83705 R61 1.83253 0.00006 0.00001 0.00006 0.00007 1.83260 R62 1.83062 0.00003 -0.00002 -0.00001 -0.00002 1.83060 R63 2.71512 -0.00076 0.00006 -0.00019 -0.00013 2.71499 R64 2.07966 0.00009 -0.00002 -0.00008 -0.00010 2.07955 R65 2.77384 0.00098 0.00071 0.00128 0.00200 2.77584 R66 2.07276 -0.00016 -0.00002 -0.00024 -0.00025 2.07251 R67 2.08633 -0.00048 -0.00019 -0.00093 -0.00111 2.08521 R68 1.83869 -0.00085 -0.00004 -0.00110 -0.00114 1.83755 R69 1.83007 0.00001 -0.00012 -0.00045 -0.00056 1.82951 R70 1.92366 0.00010 0.00007 0.00054 0.00061 1.92427 R71 1.92039 0.00058 0.00029 0.00140 0.00169 1.92208 A1 1.89385 -0.00150 -0.00045 0.00940 0.00907 1.90293 A2 1.99828 0.00091 -0.00050 0.00291 0.00217 2.00045 A3 1.89938 -0.00001 0.00012 -0.00518 -0.00503 1.89435 A4 1.85609 0.00109 0.00028 -0.00813 -0.00780 1.84829 A5 1.91098 0.00021 0.00052 0.00167 0.00214 1.91312 A6 1.90377 -0.00069 0.00008 -0.00053 -0.00037 1.90340 A7 1.96655 -0.00145 -0.00019 -0.02175 -0.02224 1.94431 A8 1.88990 0.00199 0.00006 0.00004 0.00030 1.89020 A9 1.86067 0.00076 0.00015 0.00924 0.00942 1.87009 A10 1.92991 -0.00026 -0.00057 0.00799 0.00742 1.93733 A11 1.87403 0.00056 0.00055 0.00674 0.00743 1.88145 A12 1.94230 -0.00166 0.00003 -0.00244 -0.00252 1.93977 A13 2.03790 0.00104 0.00003 0.00188 0.00192 2.03981 A14 1.92289 -0.00008 0.00009 0.01133 0.01126 1.93415 A15 1.98349 0.00073 -0.00008 -0.00373 -0.00380 1.97969 A16 1.86290 -0.00013 -0.00008 -0.00510 -0.00512 1.85778 A17 1.94388 -0.00068 -0.00025 -0.00116 -0.00130 1.94258 A18 1.88590 0.00010 0.00027 -0.00236 -0.00208 1.88382 A19 1.85934 0.00006 0.00008 0.00036 0.00039 1.85973 A20 1.95426 -0.00284 0.00094 0.02298 0.02404 1.97831 A21 1.92684 0.00037 0.00233 -0.01140 -0.00951 1.91733 A22 1.88939 0.00098 -0.00093 0.00250 0.00166 1.89106 A23 1.99082 0.00290 -0.00186 -0.00787 -0.00943 1.98139 A24 1.78746 -0.00024 -0.00005 -0.00274 -0.00300 1.78446 A25 1.90742 -0.00127 -0.00068 -0.00277 -0.00345 1.90396 A26 1.87874 0.00009 -0.00013 -0.00190 -0.00203 1.87671 A27 1.85400 -0.00050 -0.00024 -0.00396 -0.00417 1.84983 A28 1.90747 0.00041 0.00049 0.00320 0.00372 1.91119 A29 1.92659 0.00007 0.00017 0.00059 0.00074 1.92732 A30 1.92796 -0.00001 -0.00044 -0.00237 -0.00290 1.92506 A31 1.90032 0.00049 0.00016 0.00234 0.00253 1.90286 A32 1.94539 -0.00046 -0.00015 -0.00000 -0.00014 1.94525 A33 1.94505 -0.00045 0.00079 -0.01099 -0.01032 1.93473 A34 1.92554 0.00003 -0.00052 0.00419 0.00362 1.92916 A35 1.89833 0.00012 0.00010 -0.00103 -0.00078 1.89755 A36 1.91267 0.00024 -0.00035 0.00291 0.00264 1.91531 A37 1.91834 0.00012 0.00012 0.00405 0.00415 1.92248 A38 1.86204 -0.00004 -0.00019 0.00142 0.00121 1.86325 A39 1.87483 0.00048 0.00007 0.00087 0.00094 1.87577 A40 1.89701 -0.00006 0.00003 0.00208 0.00210 1.89912 A41 1.82891 -0.00005 -0.00001 0.00366 0.00365 1.83256 A42 2.09919 -0.00525 0.00151 0.00546 0.00697 2.10616 A43 1.89192 0.00059 0.00193 -0.00376 -0.00215 1.88976 A44 1.93974 -0.00072 -0.00116 -0.00020 -0.00111 1.93863 A45 1.88887 0.00013 -0.00091 -0.00581 -0.00676 1.88211 A46 2.02522 -0.00010 -0.00112 0.00504 0.00398 2.02921 A47 1.85109 -0.00029 0.00099 -0.00281 -0.00175 1.84934 A48 1.86063 0.00041 0.00029 0.00685 0.00706 1.86769 A49 2.07989 -0.00038 -0.00108 -0.00609 -0.00729 2.07259 A50 1.89315 0.00056 0.00018 0.00212 0.00224 1.89539 A51 1.96638 -0.00120 -0.00020 -0.00231 -0.00249 1.96388 A52 1.87455 -0.00007 -0.00058 -0.00084 -0.00142 1.87314 A53 1.93639 0.00047 0.00091 0.00320 0.00414 1.94053 A54 1.89583 -0.00048 -0.00085 -0.00558 -0.00643 1.88940 A55 1.89542 0.00070 0.00047 0.00306 0.00353 1.89895 A56 1.95089 -0.00170 0.00024 -0.00164 -0.00140 1.94949 A57 1.89238 0.00327 -0.00044 -0.00187 -0.00230 1.89008 A58 1.95684 -0.00098 0.00033 -0.00107 -0.00075 1.95609 A59 1.89024 -0.00043 0.00009 0.00258 0.00264 1.89288 A60 1.84759 -0.00103 -0.00034 0.00128 0.00095 1.84854 A61 1.92492 0.00077 0.00014 0.00095 0.00109 1.92601 A62 1.92378 0.00005 0.00067 0.01128 0.01173 1.93551 A63 1.94386 -0.00025 0.00013 0.01443 0.01435 1.95821 A64 1.87494 0.00032 0.00029 0.01618 0.01608 1.89102 A65 1.96036 0.00059 -0.00054 -0.00052 -0.00111 1.95925 A66 1.96980 -0.00013 0.00019 -0.00058 -0.00036 1.96944 A67 1.81059 -0.00021 0.00027 0.00110 0.00139 1.81197 A68 1.96307 -0.00053 0.00001 -0.00063 -0.00061 1.96247 A69 1.88181 0.00002 -0.00012 0.00028 0.00019 1.88200 A70 1.86684 0.00029 0.00023 0.00061 0.00083 1.86766 A71 1.89621 -0.00037 -0.00054 -0.00526 -0.00584 1.89038 A72 1.90706 0.00031 -0.00022 -0.00119 -0.00139 1.90566 A73 1.88666 -0.00014 0.00060 0.00376 0.00437 1.89102 A74 2.01958 0.00008 0.00001 0.00059 0.00061 2.02019 A75 1.88387 -0.00001 0.00014 0.00217 0.00232 1.88619 A76 1.86633 0.00012 0.00008 0.00041 0.00048 1.86681 A77 1.80221 0.00025 0.00029 0.00001 0.00031 1.80252 A78 1.97760 -0.00044 0.00064 0.00112 0.00173 1.97934 A79 1.91504 0.00050 -0.00045 0.00607 0.00560 1.92064 A80 1.93043 0.00040 -0.00020 -0.00009 -0.00027 1.93015 A81 1.86192 -0.00050 -0.00001 -0.00116 -0.00117 1.86075 A82 1.93983 -0.00049 0.00002 -0.00423 -0.00419 1.93563 A83 1.88610 -0.00000 0.00042 -0.00032 0.00010 1.88620 A84 1.92842 0.00009 0.00022 -0.00008 0.00013 1.92855 A85 1.91964 -0.00017 -0.00036 -0.00198 -0.00240 1.91725 A86 1.97646 0.00009 -0.00010 -0.00002 -0.00010 1.97636 A87 1.90722 -0.00007 0.00016 0.00006 0.00022 1.90744 A88 1.86270 0.00003 0.00048 0.00354 0.00404 1.86673 A89 1.88534 0.00007 -0.00020 -0.00219 -0.00238 1.88297 A90 1.91010 0.00005 0.00002 0.00053 0.00054 1.91064 A91 1.88661 -0.00005 0.00005 -0.00045 -0.00040 1.88621 A92 1.92431 0.00005 0.00021 0.00004 0.00024 1.92456 A93 1.89009 -0.00008 -0.00006 0.00044 0.00038 1.89046 A94 1.94633 0.00009 -0.00011 -0.00048 -0.00059 1.94573 A95 1.94620 0.00010 0.00002 0.00059 0.00061 1.94680 A96 1.86985 -0.00011 -0.00009 -0.00011 -0.00020 1.86965 A97 1.90840 0.00050 0.00044 0.00339 0.00383 1.91223 A98 1.92423 -0.00035 -0.00002 -0.00063 -0.00065 1.92358 A99 1.85400 0.00007 0.00008 -0.00009 -0.00001 1.85399 A100 1.87499 0.00046 0.00002 0.00071 0.00071 1.87570 A101 1.87779 -0.00166 -0.00111 -0.00081 -0.00193 1.87586 A102 1.90103 0.00076 0.00054 0.00437 0.00492 1.90595 A103 2.02385 0.00110 -0.00070 -0.00238 -0.00307 2.02078 A104 1.90840 -0.00070 0.00044 -0.00317 -0.00274 1.90567 A105 1.87502 0.00004 0.00086 0.00180 0.00265 1.87766 A106 1.94650 -0.00059 -0.00069 -0.00247 -0.00317 1.94333 A107 1.88067 -0.00004 0.00005 -0.00435 -0.00428 1.87639 A108 1.87962 0.00032 0.00025 0.00321 0.00346 1.88308 A109 1.94886 0.00014 0.00021 0.00164 0.00184 1.95071 A110 1.88391 0.00039 0.00022 0.00173 0.00195 1.88586 A111 1.92332 -0.00022 -0.00005 0.00034 0.00029 1.92360 A112 1.84203 -0.00084 0.00056 -0.00168 -0.00112 1.84091 A113 1.89215 0.00004 0.00001 0.00025 0.00026 1.89241 A114 1.88864 -0.00014 0.00007 -0.00073 -0.00066 1.88798 A115 1.88625 -0.00024 0.00029 -0.00417 -0.00389 1.88235 A116 1.98594 -0.00018 -0.00020 -0.00081 -0.00099 1.98494 A117 1.91845 -0.00041 -0.00017 0.00096 0.00078 1.91923 A118 1.84452 0.00054 0.00072 0.00389 0.00461 1.84912 A119 1.90486 0.00019 -0.00057 -0.00086 -0.00142 1.90344 A120 1.92086 0.00015 -0.00006 0.00093 0.00087 1.92173 A121 1.90504 -0.00147 0.00084 0.00173 0.00257 1.90761 A122 1.87340 0.00064 0.00016 -0.00064 -0.00049 1.87291 A123 1.93139 0.00003 -0.00117 -0.00361 -0.00478 1.92661 A124 1.88590 0.00045 0.00104 0.00150 0.00254 1.88844 A125 1.98123 0.00061 -0.00092 -0.00009 -0.00101 1.98021 A126 1.88319 -0.00021 0.00016 0.00119 0.00135 1.88454 A127 1.83631 0.00076 0.00029 0.00039 0.00069 1.83700 A128 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-0.02421 -0.61447 D88 2.79802 0.00002 0.00238 -0.20213 -0.19971 2.59831 D89 0.71866 -0.00026 0.00150 -0.23897 -0.23764 0.48102 D90 0.62617 -0.00010 0.00163 -0.20084 -0.19900 0.42716 D91 -1.45319 -0.00037 0.00075 -0.23768 -0.23693 -1.69012 D92 -1.43050 0.00004 0.00083 -0.20515 -0.20425 -1.63475 D93 2.77332 -0.00024 -0.00005 -0.24199 -0.24218 2.53115 D94 0.98586 0.00002 0.00300 0.01235 0.01533 1.00119 D95 -1.25570 0.00036 0.00329 0.01417 0.01744 -1.23826 D96 3.01329 0.00019 0.00277 0.01308 0.01582 3.02911 D97 1.20009 -0.00014 -0.00015 0.00134 0.00116 1.20125 D98 -2.86504 -0.00008 -0.00065 -0.00238 -0.00304 -2.86808 D99 -0.83996 0.00015 -0.00035 -0.00046 -0.00081 -0.84078 D100 -2.91443 -0.00095 0.00032 0.00202 0.00233 -2.91210 D101 -0.69637 -0.00089 -0.00019 -0.00169 -0.00187 -0.69824 D102 1.32870 -0.00065 0.00012 0.00023 0.00036 1.32906 D103 -0.83224 -0.00011 0.00091 0.00420 0.00510 -0.82715 D104 1.38581 -0.00005 0.00040 0.00049 0.00090 1.38671 D105 -2.87230 0.00019 0.00071 0.00241 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D177 1.02952 -0.00087 0.00016 -0.01341 -0.01325 1.01627 D178 3.13511 0.00036 0.00265 -0.00838 -0.00573 3.12938 D179 1.09242 -0.00005 0.00169 -0.00998 -0.00829 1.08413 D180 -1.07078 0.00021 0.00204 -0.01135 -0.00931 -1.08009 D181 1.01279 0.00007 0.00167 -0.00657 -0.00490 1.00788 D182 -1.02991 -0.00033 0.00071 -0.00816 -0.00746 -1.03737 D183 3.09007 -0.00008 0.00106 -0.00953 -0.00848 3.08159 D184 1.10583 -0.00020 -0.00225 0.00938 0.00713 1.11297 D185 -3.13743 -0.00009 -0.00050 0.01171 0.01122 -3.12622 D186 -1.08659 0.00005 -0.00085 0.01078 0.00993 -1.07666 D187 -3.07855 -0.00013 -0.00352 0.00813 0.00462 -3.07394 D188 -1.03864 -0.00002 -0.00177 0.01046 0.00870 -1.02994 D189 1.01220 0.00012 -0.00212 0.00954 0.00742 1.01962 D190 -0.93854 -0.00025 -0.00276 0.00377 0.00100 -0.93754 D191 1.10138 -0.00014 -0.00101 0.00610 0.00509 1.10647 D192 -3.13097 -0.00001 -0.00136 0.00517 0.00380 -3.12716 D193 0.97317 -0.00028 0.00080 0.00437 0.00516 0.97833 D194 3.10526 -0.00032 0.00113 0.00336 0.00447 3.10974 D195 -1.11272 0.00025 0.00116 0.00613 0.00729 -1.10543 D196 3.07842 -0.00064 0.00054 -0.00177 -0.00124 3.07719 D197 -1.07267 -0.00068 0.00086 -0.00278 -0.00193 -1.07460 D198 0.99254 -0.00011 0.00090 -0.00001 0.00089 0.99342 D199 -1.08820 -0.00057 0.00076 0.00081 0.00156 -1.08663 D200 1.04389 -0.00060 0.00108 -0.00021 0.00088 1.04477 D201 3.10910 -0.00003 0.00112 0.00257 0.00369 3.11279 D202 2.97079 0.00054 -0.00216 0.00322 0.00105 2.97184 D203 0.82750 0.00121 -0.00147 0.00821 0.00674 0.83425 D204 -1.26603 0.00078 -0.00185 0.00473 0.00288 -1.26315 D205 -1.45900 0.00015 -0.01003 -0.03081 -0.04085 -1.49985 D206 2.75740 0.00019 -0.01074 -0.02778 -0.03852 2.71888 D207 0.70289 -0.00041 -0.01045 -0.02942 -0.03988 0.66302 D208 -1.28375 0.00008 -0.00596 -0.00269 -0.00863 -1.29239 D209 2.94870 -0.00038 -0.00415 0.00328 -0.00088 2.94782 D210 2.96746 -0.00014 -0.00716 -0.00367 -0.01083 2.95662 D211 0.91672 -0.00060 -0.00535 0.00229 -0.00308 0.91365 D212 0.87955 -0.00056 -0.00750 -0.00614 -0.01364 0.86591 D213 -1.17119 -0.00103 -0.00569 -0.00018 -0.00588 -1.17706 Item Value Threshold Converged? Maximum Force 0.005248 0.002500 NO RMS Force 0.000738 0.001667 YES Maximum Displacement 0.435555 0.010000 NO RMS Displacement 0.089640 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906565 1.486906 0.031120 2 6 0 -0.418894 0.707798 0.039839 3 8 0 1.926417 0.671090 -0.573292 4 6 0 0.876445 2.793892 -0.780233 5 6 0 -1.608621 1.625939 0.381154 6 8 0 -0.307595 -0.349858 0.978074 7 6 0 2.677273 -0.125355 0.276995 8 6 0 -0.354417 3.632675 -0.416740 9 7 0 2.108528 3.579204 -0.665935 10 8 0 -2.856709 0.925260 0.483295 11 6 0 -1.649299 2.813951 -0.596339 12 8 0 3.799750 0.681727 0.689488 13 6 0 3.170869 -1.383014 -0.491116 14 6 0 -3.524483 0.486941 -0.663984 15 7 0 -2.905010 3.553594 -0.473186 16 6 0 5.009303 0.032917 1.058792 17 6 0 4.506913 -1.048917 -1.170512 18 8 0 2.224430 -1.850019 -1.428805 19 8 0 -3.017318 -0.769761 -1.123725 20 6 0 -5.016972 0.314034 -0.318842 21 6 0 5.567376 -0.871820 -0.083641 22 6 0 4.901596 -0.710816 2.394138 23 7 0 4.799385 -2.067632 -2.187404 24 6 0 -3.059582 -1.803045 -0.124288 25 6 0 -5.196493 -0.840682 0.665359 26 8 0 -5.548422 1.515723 0.209672 27 8 0 6.724457 -0.329694 -0.716082 28 8 0 4.565420 0.231462 3.395753 29 6 0 -4.534934 -2.116716 0.151396 30 6 0 -2.219590 -2.965527 -0.632922 31 8 0 -6.594853 -1.016159 0.869494 32 8 0 -4.734423 -3.104714 1.175213 33 7 0 -0.820974 -2.534864 -0.759787 34 1 0 1.184469 1.715646 1.070101 35 1 0 -0.573925 0.321188 -0.976273 36 1 0 0.787622 2.502564 -1.836154 37 1 0 -1.470556 2.005416 1.401765 38 1 0 -0.399082 -1.202805 0.479176 39 1 0 2.091818 -0.399636 1.159468 40 1 0 -0.283289 3.993223 0.621473 41 1 0 -0.377097 4.521560 -1.059405 42 1 0 2.892972 2.941141 -0.807063 43 1 0 2.203087 3.905369 0.297557 44 1 0 -1.612406 2.408885 -1.622521 45 1 0 3.352052 -2.176819 0.258346 46 1 0 -3.405787 1.180062 -1.497167 47 1 0 -2.767032 4.540058 -0.680913 48 1 0 -3.306789 3.475726 0.456894 49 1 0 5.714343 0.858602 1.207674 50 1 0 4.397049 -0.094985 -1.696445 51 1 0 2.781335 -2.166079 -2.172937 52 1 0 -5.528416 0.045844 -1.257470 53 1 0 5.805064 -1.871850 0.325298 54 1 0 4.148501 -1.512355 2.325033 55 1 0 5.873459 -1.194458 2.601697 56 1 0 5.545911 -1.737563 -2.795687 57 1 0 5.148060 -2.919067 -1.743885 58 1 0 -2.592206 -1.434475 0.794784 59 1 0 -4.706780 -0.559251 1.609658 60 1 0 -6.414803 1.275637 0.579501 61 1 0 7.435495 -0.274503 -0.058939 62 1 0 4.367619 -0.252220 4.211429 63 1 0 -5.032628 -2.429973 -0.778747 64 1 0 -2.266711 -3.757873 0.123894 65 1 0 -2.643111 -3.364506 -1.570494 66 1 0 -6.678340 -1.846859 1.368002 67 1 0 -4.690040 -3.980833 0.765666 68 1 0 -0.714298 -1.929049 -1.571268 69 1 0 -0.186642 -3.313304 -0.921613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2185332 0.0663208 0.0580470 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4070.6676483800 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92161716 A.U. after 13 cycles Convg = 0.9487D-09 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007402159 RMS 0.000714612 Step number 63 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.26D-01 RLast= 6.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00097 0.00139 0.00283 0.00323 0.00350 Eigenvalues --- 0.00464 0.00526 0.00561 0.00683 0.00701 Eigenvalues --- 0.00750 0.00819 0.00922 0.01049 0.01089 Eigenvalues --- 0.01173 0.01272 0.01299 0.01356 0.01447 Eigenvalues --- 0.01543 0.01597 0.01823 0.01995 0.02058 Eigenvalues --- 0.02779 0.02943 0.03021 0.03319 0.03436 Eigenvalues --- 0.03678 0.03732 0.03830 0.04071 0.04159 Eigenvalues --- 0.04221 0.04299 0.04353 0.04423 0.04557 Eigenvalues --- 0.04671 0.04730 0.04770 0.04781 0.04800 Eigenvalues --- 0.04892 0.04974 0.04979 0.05046 0.05130 Eigenvalues --- 0.05164 0.05217 0.05260 0.05275 0.05416 Eigenvalues --- 0.05469 0.05595 0.05664 0.05759 0.05822 Eigenvalues --- 0.05841 0.05936 0.06002 0.06313 0.06427 Eigenvalues --- 0.06530 0.06649 0.06691 0.06760 0.06950 Eigenvalues --- 0.07111 0.07216 0.07458 0.07534 0.07999 Eigenvalues --- 0.08025 0.08465 0.08557 0.08972 0.09184 Eigenvalues --- 0.09445 0.10142 0.10453 0.10809 0.11046 Eigenvalues --- 0.11131 0.11584 0.12217 0.12670 0.12966 Eigenvalues --- 0.13702 0.14168 0.15061 0.15468 0.15841 Eigenvalues --- 0.15889 0.15975 0.15992 0.16016 0.16030 Eigenvalues --- 0.16032 0.16103 0.16107 0.16181 0.16257 Eigenvalues --- 0.16384 0.16478 0.16520 0.16679 0.16829 Eigenvalues --- 0.17388 0.17636 0.18237 0.18310 0.18815 Eigenvalues --- 0.19371 0.19640 0.19959 0.20168 0.20722 Eigenvalues --- 0.20978 0.21482 0.21733 0.22368 0.23679 Eigenvalues --- 0.25184 0.25598 0.25937 0.26358 0.26618 Eigenvalues --- 0.26947 0.27000 0.27131 0.27229 0.27489 Eigenvalues --- 0.27772 0.28035 0.28388 0.28768 0.29162 Eigenvalues --- 0.31263 0.32473 0.33090 0.34096 0.34161 Eigenvalues --- 0.34190 0.34286 0.34298 0.34314 0.34348 Eigenvalues --- 0.34377 0.34392 0.34415 0.34426 0.34449 Eigenvalues --- 0.34508 0.34557 0.34597 0.34678 0.34692 Eigenvalues --- 0.34813 0.35253 0.35335 0.35362 0.35668 Eigenvalues --- 0.36142 0.36263 0.36793 0.36925 0.37721 Eigenvalues --- 0.38161 0.38714 0.39413 0.40449 0.40823 Eigenvalues --- 0.41252 0.41510 0.41872 0.42040 0.42659 Eigenvalues --- 0.43915 0.43965 0.43997 0.44016 0.44072 Eigenvalues --- 0.44120 0.44205 0.44262 0.44868 0.46836 Eigenvalues --- 0.48963 0.51338 0.51463 0.51494 0.51559 Eigenvalues --- 0.51668 0.51913 0.53933 0.70889 1.23863 Eigenvalues --- 3.152431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.338 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.89691 0.40190 -0.29881 Cosine: 0.919 > 0.840 Length: 1.047 GDIIS step was calculated using 3 of the last 63 vectors. Iteration 1 RMS(Cart)= 0.02062038 RMS(Int)= 0.00094272 Iteration 2 RMS(Cart)= 0.00099415 RMS(Int)= 0.00002110 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00002099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90547 0.00098 -0.00081 -0.00118 -0.00197 2.90350 R2 2.71948 -0.00071 0.00011 -0.00270 -0.00259 2.71689 R3 2.90761 0.00051 -0.00038 0.00171 0.00128 2.90889 R4 2.07787 -0.00002 -0.00012 0.00055 0.00043 2.07830 R5 2.91222 0.00108 -0.00037 0.00006 -0.00031 2.91191 R6 2.68002 0.00012 0.00057 0.00038 0.00095 2.68097 R7 2.07525 -0.00039 -0.00007 0.00018 0.00011 2.07536 R8 2.61923 0.00069 -0.00018 0.00041 0.00023 2.61946 R9 2.89733 -0.00023 0.00003 -0.00064 -0.00061 2.89672 R10 2.76947 0.00041 0.00001 -0.00008 -0.00006 2.76941 R11 2.07675 0.00025 0.00000 -0.00001 -0.00001 2.07674 R12 2.71168 -0.00035 0.00008 -0.00188 -0.00180 2.70988 R13 2.90829 0.00079 0.00074 0.00161 0.00241 2.91070 R14 2.07415 0.00016 -0.00013 0.00058 0.00045 2.07460 R15 1.87530 -0.00098 -0.00047 -0.00113 -0.00161 1.87369 R16 2.72637 0.00013 0.00012 -0.00019 -0.00009 2.72629 R17 2.93689 -0.00085 0.00035 -0.00069 -0.00034 2.93655 R18 2.06728 -0.00024 0.00019 0.00006 0.00025 2.06753 R19 2.91489 -0.00130 0.00027 -0.00545 -0.00522 2.90967 R20 2.08122 0.00013 0.00013 -0.00002 0.00011 2.08133 R21 2.07324 -0.00014 0.00002 -0.00022 -0.00021 2.07303 R22 1.92937 -0.00010 -0.00001 -0.00024 -0.00025 1.92912 R23 1.93052 0.00005 -0.00000 -0.00014 -0.00015 1.93038 R24 2.64176 -0.00145 0.00001 0.00004 0.00005 2.64181 R25 2.76382 -0.00003 0.00080 0.00078 0.00158 2.76539 R26 2.08598 -0.00037 -0.00040 0.00099 0.00060 2.08657 R27 2.68604 -0.00002 -0.00002 -0.00125 -0.00128 2.68477 R28 2.90195 0.00054 0.00006 0.00040 0.00046 2.90241 R29 2.66786 -0.00059 -0.00049 -0.00249 -0.00299 2.66488 R30 2.09124 0.00014 0.00024 0.00050 0.00074 2.09199 R31 2.70428 0.00062 -0.00022 -0.00212 -0.00233 2.70194 R32 2.91321 -0.00043 -0.00063 -0.00203 -0.00266 2.91055 R33 2.06032 0.00082 0.00032 0.00080 0.00112 2.06144 R34 1.92279 -0.00040 0.00016 -0.00144 -0.00128 1.92151 R35 1.92023 0.00001 0.00040 -0.00140 -0.00100 1.91923 R36 2.94891 0.00028 0.00001 0.00110 0.00110 2.95001 R37 2.89559 0.00024 -0.00014 -0.00042 -0.00056 2.89503 R38 2.07096 -0.00002 -0.00002 -0.00002 -0.00003 2.07092 R39 2.88902 -0.00005 0.00006 0.00094 0.00101 2.89003 R40 2.77564 -0.00070 -0.00016 -0.00094 -0.00110 2.77454 R41 2.06894 -0.00005 -0.00001 -0.00007 -0.00008 2.06886 R42 1.85518 -0.00023 -0.00004 -0.00030 -0.00034 1.85483 R43 2.71775 0.00045 -0.00024 -0.00102 -0.00126 2.71648 R44 2.88717 0.00027 0.00013 0.00009 0.00022 2.88740 R45 2.67636 -0.00140 -0.00021 0.00024 0.00003 2.67639 R46 2.08258 0.00020 -0.00004 -0.00023 -0.00027 2.08231 R47 2.69425 -0.00016 -0.00004 -0.00070 -0.00073 2.69352 R48 2.09051 -0.00009 0.00003 0.00010 0.00014 2.09064 R49 2.67524 0.00019 0.00001 0.00026 0.00027 2.67550 R50 2.08247 -0.00005 0.00000 0.00020 0.00020 2.08267 R51 2.08856 -0.00009 0.00000 0.00005 0.00005 2.08861 R52 1.92368 -0.00021 0.00003 -0.00019 -0.00016 1.92352 R53 1.93014 -0.00021 0.00002 -0.00019 -0.00017 1.92996 R54 2.89755 -0.00033 0.00018 0.00101 0.00119 2.89874 R55 2.87565 0.00005 0.00009 0.00055 0.00065 2.87630 R56 2.06921 0.00002 0.00002 0.00028 0.00029 2.06950 R57 2.88459 0.00017 0.00024 0.00053 0.00077 2.88536 R58 2.69103 0.00039 0.00013 0.00006 0.00019 2.69122 R59 2.07932 -0.00004 -0.00004 0.00005 0.00001 2.07933 R60 1.83705 -0.00007 0.00000 -0.00016 -0.00015 1.83690 R61 1.83260 -0.00002 0.00001 -0.00006 -0.00005 1.83255 R62 1.83060 0.00005 -0.00002 -0.00007 -0.00009 1.83051 R63 2.71499 -0.00074 0.00010 -0.00080 -0.00070 2.71429 R64 2.07955 -0.00003 -0.00001 -0.00028 -0.00029 2.07926 R65 2.77584 0.00033 0.00074 0.00157 0.00231 2.77815 R66 2.07251 -0.00023 0.00000 -0.00062 -0.00062 2.07189 R67 2.08521 -0.00014 -0.00013 -0.00002 -0.00015 2.08506 R68 1.83755 -0.00027 0.00007 0.00011 0.00018 1.83773 R69 1.82951 0.00020 -0.00010 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0.00008 0.00062 0.00155 0.00218 -2.86699 D106 2.51331 -0.00019 0.00243 -0.01463 -0.01221 2.50110 D107 0.38275 -0.00018 0.00186 -0.01490 -0.01303 0.36972 D108 -1.69650 -0.00047 0.00180 -0.01490 -0.01310 -1.70960 D109 0.97587 0.00247 -0.00129 0.00106 -0.00023 0.97563 D110 -1.10578 0.00005 -0.00104 0.00185 0.00081 -1.10497 D111 3.11005 0.00027 -0.00075 -0.00076 -0.00151 3.10855 D112 -1.17589 0.00033 0.00246 -0.00103 0.00143 -1.17445 D113 0.96865 0.00065 0.00209 -0.00056 0.00153 0.97018 D114 3.06588 0.00041 0.00236 -0.00102 0.00134 3.06721 D115 0.94272 0.00023 0.00272 -0.00270 0.00002 0.94274 D116 3.08726 0.00055 0.00235 -0.00223 0.00012 3.08737 D117 -1.09871 0.00031 0.00262 -0.00269 -0.00007 -1.09878 D118 2.96032 -0.00052 0.00201 -0.00234 -0.00033 2.95999 D119 -1.17833 -0.00021 0.00164 -0.00187 -0.00023 -1.17856 D120 0.91890 -0.00045 0.00191 -0.00233 -0.00042 0.91848 D121 -0.21360 0.00003 0.00037 -0.00638 -0.00602 -0.21962 D122 1.87208 -0.00014 0.00041 -0.00620 -0.00579 1.86629 D123 -2.27627 -0.00002 0.00042 -0.00594 -0.00553 -2.28180 D124 2.02952 0.00006 0.00032 -0.00515 -0.00483 2.02469 D125 -2.16799 -0.00010 0.00036 -0.00496 -0.00460 -2.17259 D126 -0.03316 0.00002 0.00037 -0.00471 -0.00433 -0.03749 D127 -2.19889 0.00016 0.00053 -0.00457 -0.00405 -2.20294 D128 -0.11321 -0.00001 0.00057 -0.00439 -0.00382 -0.11703 D129 2.02162 0.00012 0.00057 -0.00413 -0.00356 2.01806 D130 -1.04136 -0.00001 0.00006 0.00295 0.00300 -1.03836 D131 1.08939 0.00015 0.00017 0.00221 0.00237 1.09176 D132 3.13014 -0.00004 0.00011 0.00270 0.00281 3.13295 D133 3.00405 -0.00004 0.00057 0.00293 0.00352 3.00757 D134 -1.14838 0.00011 0.00069 0.00219 0.00289 -1.14549 D135 0.89237 -0.00007 0.00063 0.00268 0.00333 0.89570 D136 0.94081 -0.00002 0.00060 0.00277 0.00338 0.94418 D137 3.07156 0.00014 0.00072 0.00203 0.00275 3.07431 D138 -1.17087 -0.00005 0.00066 0.00252 0.00318 -1.16769 D139 -0.81018 0.00029 -0.00128 0.00314 0.00186 -0.80832 D140 -2.96165 0.00024 -0.00113 0.00363 0.00251 -2.95914 D141 1.26758 0.00019 -0.00120 0.00332 0.00212 1.26970 D142 -2.95610 0.00010 -0.00096 0.00499 0.00403 -2.95207 D143 1.17562 0.00005 -0.00081 0.00548 0.00468 1.18029 D144 -0.87834 0.00000 -0.00088 0.00517 0.00429 -0.87405 D145 1.23495 -0.00015 -0.00097 0.00294 0.00198 1.23693 D146 -0.91651 -0.00019 -0.00081 0.00344 0.00262 -0.91389 D147 -2.97047 -0.00024 -0.00089 0.00313 0.00223 -2.96824 D148 2.89445 -0.00028 0.00216 -0.01041 -0.00824 2.88620 D149 -1.35472 -0.00015 0.00243 -0.00818 -0.00575 -1.36047 D150 -1.25090 -0.00013 0.00185 -0.01278 -0.01093 -1.26183 D151 0.78312 0.00000 0.00212 -0.01055 -0.00843 0.77469 D152 0.85175 -0.00009 0.00180 -0.01020 -0.00840 0.84335 D153 2.88577 0.00004 0.00207 -0.00797 -0.00591 2.87987 D154 1.17390 0.00054 -0.00205 -0.00254 -0.00459 1.16932 D155 -2.92324 0.00153 -0.00362 -0.00339 -0.00701 -2.93025 D156 -0.89123 0.00085 -0.00317 -0.00189 -0.00506 -0.89630 D157 -0.92591 0.00002 -0.00240 0.00411 0.00171 -0.92420 D158 -3.06806 0.00007 -0.00249 0.00577 0.00329 -3.06477 D159 1.14073 0.00012 -0.00264 0.00526 0.00262 1.14335 D160 -3.06723 -0.00007 -0.00161 0.00501 0.00341 -3.06382 D161 1.07381 -0.00002 -0.00169 0.00668 0.00499 1.07879 D162 -1.00059 0.00003 -0.00185 0.00616 0.00432 -0.99627 D163 1.09958 -0.00013 -0.00260 0.00577 0.00318 1.10275 D164 -1.04257 -0.00008 -0.00268 0.00744 0.00476 -1.03781 D165 -3.11697 -0.00003 -0.00284 0.00693 0.00409 -3.11288 D166 -2.92895 -0.00057 0.00412 -0.01244 -0.00832 -2.93727 D167 -0.79316 -0.00001 0.00279 -0.01118 -0.00839 -0.80155 D168 1.29810 -0.00009 0.00396 -0.01271 -0.00874 1.28936 D169 1.10495 0.00002 0.00020 -0.00290 -0.00269 1.10226 D170 -3.06382 -0.00011 -0.00002 -0.00261 -0.00264 -3.06646 D171 -1.02809 -0.00002 0.00007 -0.00307 -0.00300 -1.03109 D172 2.99648 0.00006 -0.00375 -0.00133 -0.00507 2.99141 D173 0.87880 -0.00008 -0.00407 -0.00113 -0.00520 0.87360 D174 -1.21045 -0.00006 -0.00385 -0.00123 -0.00508 -1.21553 D175 -1.05744 -0.00065 0.00203 0.00356 0.00558 -1.05185 D176 -3.10269 -0.00066 0.00101 0.00166 0.00267 -3.10002 D177 1.01627 -0.00050 0.00159 0.00216 0.00374 1.02001 D178 3.12938 -0.00014 0.00411 0.00516 0.00927 3.13865 D179 1.08413 -0.00016 0.00310 0.00326 0.00636 1.09048 D180 -1.08009 0.00001 0.00367 0.00376 0.00743 -1.07267 D181 1.00788 -0.00021 0.00273 0.00327 0.00600 1.01389 D182 -1.03737 -0.00023 0.00171 0.00137 0.00309 -1.03428 D183 3.08159 -0.00007 0.00229 0.00187 0.00416 3.08575 D184 1.11297 -0.00008 -0.00372 -0.00445 -0.00818 1.10479 D185 -3.12622 -0.00042 -0.00182 -0.00551 -0.00733 -3.13355 D186 -1.07666 -0.00001 -0.00216 -0.00446 -0.00663 -1.08329 D187 -3.07394 0.00027 -0.00515 -0.00484 -0.00999 -3.08393 D188 -1.02994 -0.00006 -0.00324 -0.00591 -0.00915 -1.03908 D189 1.01962 0.00035 -0.00359 -0.00486 -0.00844 1.01118 D190 -0.93754 0.00010 -0.00377 -0.00448 -0.00824 -0.94578 D191 1.10647 -0.00023 -0.00186 -0.00554 -0.00740 1.09907 D192 -3.12716 0.00018 -0.00221 -0.00449 -0.00670 -3.13386 D193 0.97833 -0.00022 0.00054 -0.00453 -0.00399 0.97434 D194 3.10974 -0.00038 0.00104 -0.00473 -0.00369 3.10605 D195 -1.10543 0.00015 0.00080 -0.00195 -0.00116 -1.10659 D196 3.07719 -0.00027 0.00085 -0.00637 -0.00552 3.07166 D197 -1.07460 -0.00043 0.00135 -0.00657 -0.00522 -1.07982 D198 0.99342 0.00010 0.00111 -0.00380 -0.00269 0.99073 D199 -1.08663 -0.00033 0.00085 -0.00568 -0.00483 -1.09146 D200 1.04477 -0.00049 0.00135 -0.00588 -0.00453 1.04024 D201 3.11279 0.00004 0.00111 -0.00310 -0.00200 3.11079 D202 2.97184 0.00069 -0.00298 0.02025 0.01727 2.98911 D203 0.83425 0.00096 -0.00265 0.02101 0.01837 0.85261 D204 -1.26315 0.00085 -0.00276 0.02053 0.01776 -1.24539 D205 -1.49985 0.00016 -0.00913 -0.01843 -0.02756 -1.52741 D206 2.71888 0.00038 -0.01031 -0.02036 -0.03067 2.68821 D207 0.66302 -0.00032 -0.00978 -0.02138 -0.03116 0.63186 D208 -1.29239 0.00015 -0.00703 -0.00330 -0.01032 -1.30271 D209 2.94782 -0.00067 -0.00543 -0.00700 -0.01243 2.93539 D210 2.95662 0.00010 -0.00840 -0.00207 -0.01048 2.94615 D211 0.91365 -0.00071 -0.00680 -0.00578 -0.01259 0.90106 D212 0.86591 -0.00026 -0.00857 -0.00404 -0.01260 0.85332 D213 -1.17706 -0.00107 -0.00696 -0.00774 -0.01471 -1.19177 Item Value Threshold Converged? Maximum Force 0.007402 0.002500 NO RMS Force 0.000715 0.001667 YES Maximum Displacement 0.255467 0.010000 NO RMS Displacement 0.020504 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903920 1.477000 0.029235 2 6 0 -0.419955 0.697219 0.025420 3 8 0 1.928296 0.665427 -0.569958 4 6 0 0.876853 2.786881 -0.778832 5 6 0 -1.606137 1.618536 0.369756 6 8 0 -0.312041 -0.363387 0.961474 7 6 0 2.682583 -0.125020 0.283081 8 6 0 -0.350890 3.628358 -0.412398 9 7 0 2.110542 3.569098 -0.661095 10 8 0 -2.859424 0.929404 0.473384 11 6 0 -1.646400 2.816965 -0.596989 12 8 0 3.806190 0.687241 0.681948 13 6 0 3.173816 -1.386471 -0.479945 14 6 0 -3.522404 0.482042 -0.673217 15 7 0 -2.894247 3.568505 -0.457139 16 6 0 5.015205 0.039467 1.052230 17 6 0 4.504242 -1.053034 -1.171139 18 8 0 2.220515 -1.862525 -1.403651 19 8 0 -3.014225 -0.778357 -1.117618 20 6 0 -5.015249 0.315142 -0.332964 21 6 0 5.570286 -0.867967 -0.090320 22 6 0 4.910360 -0.699602 2.390048 23 7 0 4.790032 -2.077325 -2.183482 24 6 0 -3.061081 -1.803559 -0.111051 25 6 0 -5.201715 -0.828980 0.662438 26 8 0 -5.544349 1.524428 0.180399 27 8 0 6.721767 -0.323502 -0.730058 28 8 0 4.572266 0.245791 3.388276 29 6 0 -4.538126 -2.111287 0.165781 30 6 0 -2.225927 -2.971957 -0.615100 31 8 0 -6.601762 -1.001701 0.857862 32 8 0 -4.738768 -3.088475 1.199182 33 7 0 -0.827479 -2.540998 -0.756181 34 1 0 1.172575 1.704228 1.071216 35 1 0 -0.565672 0.312750 -0.992945 36 1 0 0.786782 2.498525 -1.835457 37 1 0 -1.459231 1.991883 1.391649 38 1 0 -0.403943 -1.215005 0.462072 39 1 0 2.099569 -0.395212 1.168589 40 1 0 -0.280440 3.982481 0.628130 41 1 0 -0.367766 4.520292 -1.050818 42 1 0 2.893671 2.929278 -0.800624 43 1 0 2.203455 3.893976 0.302910 44 1 0 -1.612786 2.421984 -1.627546 45 1 0 3.364572 -2.174064 0.274262 46 1 0 -3.396496 1.166126 -1.513554 47 1 0 -2.735126 4.568271 -0.552371 48 1 0 -3.351238 3.394322 0.432965 49 1 0 5.720745 0.865542 1.196382 50 1 0 4.388825 -0.102579 -1.702071 51 1 0 2.769393 -2.171863 -2.156284 52 1 0 -5.524372 0.038098 -1.270115 53 1 0 5.813407 -1.866012 0.320466 54 1 0 4.158954 -1.503219 2.325120 55 1 0 5.883606 -1.180077 2.598626 56 1 0 5.525579 -1.748023 -2.805265 57 1 0 5.148783 -2.923918 -1.738940 58 1 0 -2.593235 -1.429768 0.805855 59 1 0 -4.718286 -0.537991 1.607086 60 1 0 -6.416198 1.293438 0.542884 61 1 0 7.435201 -0.261128 -0.076207 62 1 0 4.371733 -0.235482 4.204655 63 1 0 -5.032197 -2.433406 -0.763083 64 1 0 -2.268370 -3.757275 0.148809 65 1 0 -2.656793 -3.377864 -1.546234 66 1 0 -6.688347 -1.818504 1.378500 67 1 0 -4.720259 -3.967714 0.794643 68 1 0 -0.728376 -1.950779 -1.580338 69 1 0 -0.193651 -3.323436 -0.903811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2190006 0.0663152 0.0580239 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4071.7710246362 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92203912 A.U. after 11 cycles Convg = 0.4501D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006590411 RMS 0.000574204 Step number 64 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 3.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00025 0.00139 0.00283 0.00326 0.00339 Eigenvalues --- 0.00451 0.00521 0.00567 0.00674 0.00704 Eigenvalues --- 0.00767 0.00810 0.00924 0.01020 0.01093 Eigenvalues --- 0.01157 0.01274 0.01299 0.01349 0.01375 Eigenvalues --- 0.01544 0.01620 0.01831 0.02002 0.02145 Eigenvalues --- 0.02845 0.02957 0.03078 0.03215 0.03427 Eigenvalues --- 0.03647 0.03690 0.03843 0.04059 0.04170 Eigenvalues --- 0.04213 0.04299 0.04406 0.04444 0.04538 Eigenvalues --- 0.04674 0.04710 0.04768 0.04777 0.04806 Eigenvalues --- 0.04887 0.04961 0.04978 0.05058 0.05128 Eigenvalues --- 0.05170 0.05222 0.05257 0.05347 0.05400 Eigenvalues --- 0.05457 0.05594 0.05651 0.05746 0.05823 Eigenvalues --- 0.05850 0.05946 0.05997 0.06276 0.06362 Eigenvalues --- 0.06535 0.06655 0.06683 0.06761 0.06940 Eigenvalues --- 0.07107 0.07226 0.07445 0.07534 0.07993 Eigenvalues --- 0.08018 0.08464 0.08504 0.08927 0.09170 Eigenvalues --- 0.09437 0.10086 0.10423 0.10548 0.11124 Eigenvalues --- 0.11165 0.11596 0.12190 0.12703 0.12939 Eigenvalues --- 0.13705 0.14160 0.14877 0.15458 0.15843 Eigenvalues --- 0.15909 0.15959 0.16005 0.16011 0.16030 Eigenvalues --- 0.16049 0.16105 0.16133 0.16183 0.16273 Eigenvalues --- 0.16375 0.16424 0.16569 0.16670 0.16799 Eigenvalues --- 0.17377 0.17632 0.18247 0.18408 0.18756 Eigenvalues --- 0.19315 0.19480 0.19792 0.20184 0.20720 Eigenvalues --- 0.20960 0.21485 0.21763 0.22356 0.23639 Eigenvalues --- 0.25193 0.25573 0.26086 0.26376 0.26756 Eigenvalues --- 0.26914 0.27065 0.27223 0.27323 0.27551 Eigenvalues --- 0.27836 0.28171 0.28579 0.28867 0.29249 Eigenvalues --- 0.30721 0.32585 0.33080 0.34078 0.34157 Eigenvalues --- 0.34187 0.34286 0.34292 0.34315 0.34341 Eigenvalues --- 0.34376 0.34397 0.34417 0.34427 0.34480 Eigenvalues --- 0.34521 0.34560 0.34584 0.34669 0.34703 Eigenvalues --- 0.34819 0.35201 0.35300 0.35425 0.35666 Eigenvalues --- 0.36030 0.36280 0.36754 0.36853 0.37745 Eigenvalues --- 0.38274 0.38779 0.39511 0.40139 0.40867 Eigenvalues --- 0.41251 0.41592 0.41878 0.42042 0.42932 Eigenvalues --- 0.43915 0.43964 0.44010 0.44017 0.44071 Eigenvalues --- 0.44106 0.44175 0.44266 0.44911 0.46758 Eigenvalues --- 0.49340 0.51294 0.51419 0.51478 0.51566 Eigenvalues --- 0.51634 0.51911 0.54134 0.72425 1.36903 Eigenvalues --- 2.907351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.80015 -1.32722 0.91836 -0.39129 Cosine: 0.829 > 0.710 Length: 1.073 GDIIS step was calculated using 4 of the last 64 vectors. Iteration 1 RMS(Cart)= 0.05921484 RMS(Int)= 0.01676749 Iteration 2 RMS(Cart)= 0.01751381 RMS(Int)= 0.00123778 Iteration 3 RMS(Cart)= 0.00126137 RMS(Int)= 0.00005963 Iteration 4 RMS(Cart)= 0.00000480 RMS(Int)= 0.00005953 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005953 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90350 0.00152 -0.00438 -0.00129 -0.00559 2.89790 R2 2.71689 -0.00021 -0.00062 -0.00527 -0.00589 2.71100 R3 2.90889 0.00030 -0.00127 0.00407 0.00266 2.91155 R4 2.07830 -0.00011 -0.00015 0.00089 0.00074 2.07903 R5 2.91191 0.00074 0.00079 -0.00233 -0.00156 2.91035 R6 2.68097 -0.00045 0.00054 -0.00061 -0.00006 2.68091 R7 2.07536 -0.00043 0.00070 0.00084 0.00154 2.07690 R8 2.61946 0.00077 -0.00077 0.00277 0.00200 2.62145 R9 2.89672 -0.00006 -0.00089 0.00069 -0.00018 2.89654 R10 2.76941 0.00043 0.00039 0.00047 0.00086 2.77027 R11 2.07674 0.00023 0.00017 -0.00029 -0.00012 2.07662 R12 2.70988 0.00069 0.00175 -0.00132 0.00043 2.71031 R13 2.91070 0.00019 0.00269 0.00020 0.00305 2.91375 R14 2.07460 0.00001 -0.00001 0.00051 0.00050 2.07511 R15 1.87369 0.00007 -0.00094 -0.00179 -0.00273 1.87096 R16 2.72629 -0.00002 0.00028 -0.00111 -0.00084 2.72545 R17 2.93655 -0.00046 -0.00030 -0.00224 -0.00254 2.93401 R18 2.06753 -0.00026 0.00123 -0.00044 0.00079 2.06832 R19 2.90967 -0.00039 -0.00226 -0.00960 -0.01197 2.89771 R20 2.08133 0.00008 0.00051 -0.00013 0.00038 2.08171 R21 2.07303 -0.00006 -0.00031 -0.00036 -0.00067 2.07236 R22 1.92912 -0.00000 -0.00002 -0.00028 -0.00030 1.92882 R23 1.93038 0.00012 0.00006 -0.00013 -0.00007 1.93030 R24 2.64181 -0.00056 -0.00001 0.00255 0.00254 2.64435 R25 2.76539 -0.00017 0.00198 0.00236 0.00433 2.76973 R26 2.08657 -0.00031 -0.00131 0.00203 0.00072 2.08729 R27 2.68477 0.00036 -0.00052 -0.00125 -0.00176 2.68301 R28 2.90241 0.00064 -0.00049 0.00261 0.00213 2.90454 R29 2.66488 0.00017 -0.00227 -0.00407 -0.00634 2.65854 R30 2.09199 -0.00006 0.00037 0.00066 0.00103 2.09302 R31 2.70194 0.00137 -0.00160 -0.00511 -0.00669 2.69525 R32 2.91055 0.00008 -0.00242 -0.00428 -0.00668 2.90387 R33 2.06144 0.00073 0.00128 0.00176 0.00304 2.06448 R34 1.92151 -0.00037 0.00001 -0.00402 -0.00401 1.91750 R35 1.91923 0.00012 0.00105 -0.00314 -0.00209 1.91714 R36 2.95001 0.00012 0.00054 0.00194 0.00249 2.95250 R37 2.89503 0.00037 -0.00079 -0.00074 -0.00153 2.89350 R38 2.07092 0.00002 -0.00013 0.00003 -0.00010 2.07082 R39 2.89003 -0.00005 0.00077 0.00121 0.00197 2.89200 R40 2.77454 -0.00045 -0.00105 -0.00209 -0.00314 2.77140 R41 2.06886 -0.00005 0.00001 -0.00012 -0.00011 2.06875 R42 1.85483 -0.00009 -0.00046 -0.00059 -0.00105 1.85379 R43 2.71648 0.00119 -0.00031 0.00006 -0.00027 2.71622 R44 2.88740 0.00012 -0.00005 -0.00056 -0.00059 2.88680 R45 2.67639 -0.00116 -0.00118 0.00160 0.00042 2.67681 R46 2.08231 0.00025 -0.00015 -0.00051 -0.00066 2.08165 R47 2.69352 0.00001 -0.00022 -0.00108 -0.00130 2.69222 R48 2.09064 -0.00010 -0.00006 0.00022 0.00016 2.09080 R49 2.67550 0.00016 0.00018 0.00074 0.00092 2.67642 R50 2.08267 -0.00018 0.00021 -0.00000 0.00021 2.08288 R51 2.08861 -0.00013 -0.00001 -0.00007 -0.00007 2.08854 R52 1.92352 -0.00019 -0.00024 -0.00050 -0.00073 1.92278 R53 1.92996 -0.00022 -0.00025 -0.00060 -0.00085 1.92912 R54 2.89874 -0.00071 0.00049 0.00089 0.00137 2.90011 R55 2.87630 0.00031 0.00098 0.00107 0.00205 2.87835 R56 2.06950 -0.00013 -0.00012 0.00051 0.00039 2.06989 R57 2.88536 -0.00003 0.00086 -0.00031 0.00054 2.88591 R58 2.69122 0.00030 0.00024 -0.00047 -0.00024 2.69098 R59 2.07933 -0.00008 0.00003 0.00020 0.00023 2.07957 R60 1.83690 -0.00002 -0.00040 -0.00043 -0.00083 1.83607 R61 1.83255 0.00001 -0.00006 -0.00005 -0.00011 1.83244 R62 1.83051 0.00009 -0.00009 -0.00003 -0.00011 1.83040 R63 2.71429 -0.00059 -0.00038 -0.00217 -0.00256 2.71173 R64 2.07926 0.00006 -0.00021 -0.00025 -0.00046 2.07880 R65 2.77815 -0.00038 0.00204 0.00268 0.00472 2.78287 R66 2.07189 -0.00012 -0.00039 -0.00087 -0.00126 2.07063 R67 2.08506 -0.00017 0.00014 -0.00038 -0.00024 2.08482 R68 1.83773 -0.00039 0.00068 0.00021 0.00089 1.83862 R69 1.82929 0.00024 -0.00008 -0.00021 -0.00029 1.82899 R70 1.92475 -0.00040 0.00020 0.00011 0.00031 1.92507 R71 1.92320 -0.00045 0.00051 0.00114 0.00165 1.92485 A1 1.90329 -0.00122 -0.00527 0.00244 -0.00292 1.90036 A2 1.99920 0.00074 -0.00301 0.00093 -0.00198 1.99721 A3 1.89409 0.00013 0.00264 -0.00267 -0.00000 1.89409 A4 1.84845 0.00090 0.00472 -0.00033 0.00441 1.85286 A5 1.91499 0.00004 0.00128 0.00185 0.00314 1.91813 A6 1.90270 -0.00060 -0.00023 -0.00203 -0.00234 1.90035 A7 1.93829 -0.00105 0.00657 -0.01762 -0.01095 1.92735 A8 1.88834 0.00192 -0.00155 0.00036 -0.00141 1.88693 A9 1.86952 0.00031 -0.00516 0.00103 -0.00405 1.86547 A10 1.93703 -0.00029 -0.00514 0.00367 -0.00145 1.93558 A11 1.89061 0.00049 0.00438 0.01607 0.02036 1.91096 A12 1.93927 -0.00140 0.00097 -0.00398 -0.00300 1.93627 A13 2.04107 0.00101 0.00006 0.00546 0.00552 2.04659 A14 1.93449 -0.00028 -0.00551 0.00465 -0.00078 1.93370 A15 1.97928 0.00070 0.00154 -0.00157 0.00003 1.97931 A16 1.85760 0.00004 0.00241 -0.00117 0.00116 1.85876 A17 1.94125 -0.00038 -0.00081 -0.00199 -0.00291 1.93834 A18 1.88413 0.00000 0.00181 -0.00164 0.00020 1.88434 A19 1.86115 -0.00009 0.00107 0.00158 0.00267 1.86382 A20 1.98406 -0.00193 -0.00643 0.01407 0.00762 1.99168 A21 1.92311 0.00030 0.01370 0.00040 0.01443 1.93754 A22 1.88423 0.00067 -0.00796 -0.00578 -0.01378 1.87045 A23 1.97841 0.00179 -0.00065 -0.00688 -0.00800 1.97041 A24 1.78556 -0.00001 0.00237 0.00123 0.00368 1.78924 A25 1.89983 -0.00087 -0.00267 -0.00392 -0.00649 1.89334 A26 1.87835 -0.00069 0.00216 -0.00164 0.00052 1.87887 A27 1.84719 -0.00031 -0.00032 -0.00425 -0.00455 1.84264 A28 1.91001 0.00024 -0.00205 -0.00292 -0.00495 1.90507 A29 1.92723 0.00014 -0.00018 0.00016 -0.00002 1.92721 A30 1.92473 0.00004 0.00050 0.00128 0.00170 1.92643 A31 1.90741 0.00042 0.00258 0.00595 0.00854 1.91595 A32 1.94485 -0.00052 -0.00050 -0.00039 -0.00090 1.94395 A33 1.93474 -0.00002 0.00683 -0.00402 0.00277 1.93751 A34 1.92955 0.00003 -0.00249 0.00133 -0.00101 1.92854 A35 1.89604 -0.00013 -0.00062 -0.00320 -0.00395 1.89209 A36 1.91401 0.00013 -0.00305 -0.00060 -0.00372 1.91029 A37 1.92383 -0.00006 -0.00090 0.00373 0.00296 1.92679 A38 1.86437 0.00005 -0.00006 0.00304 0.00298 1.86735 A39 1.87578 0.00037 -0.00037 0.00112 0.00076 1.87654 A40 1.89878 -0.00015 -0.00133 -0.00019 -0.00152 1.89726 A41 1.83231 -0.00008 -0.00214 0.00048 -0.00165 1.83065 A42 2.10480 -0.00659 -0.00213 -0.00855 -0.01067 2.09413 A43 1.88891 0.00038 0.00381 -0.00832 -0.00432 1.88459 A44 1.94109 0.00031 0.00053 0.01158 0.01167 1.95276 A45 1.88250 -0.00001 0.00229 -0.00145 0.00078 1.88328 A46 2.02125 -0.00090 -0.01041 -0.01378 -0.02406 1.99718 A47 1.84916 -0.00022 0.00251 -0.00413 -0.00160 1.84756 A48 1.87430 0.00046 0.00207 0.01630 0.01830 1.89260 A49 2.06931 0.00015 -0.00065 -0.00193 -0.00266 2.06665 A50 1.89502 0.00020 -0.00117 -0.00281 -0.00402 1.89100 A51 1.96272 -0.00032 0.00003 -0.00214 -0.00208 1.96064 A52 1.87284 -0.00012 -0.00051 0.00102 0.00050 1.87334 A53 1.94345 -0.00005 0.00173 0.00483 0.00657 1.95001 A54 1.88787 -0.00002 0.00069 -0.00122 -0.00053 1.88734 A55 1.89924 0.00032 -0.00081 0.00022 -0.00060 1.89864 A56 1.94815 0.00058 0.00007 0.00030 0.00038 1.94852 A57 1.88930 0.00166 -0.00018 0.00002 -0.00018 1.88912 A58 1.95671 -0.00112 0.00146 -0.00218 -0.00073 1.95598 A59 1.89403 -0.00079 -0.00032 0.00369 0.00338 1.89741 A60 1.84663 -0.00054 -0.00262 -0.00509 -0.00772 1.83891 A61 1.92837 0.00015 0.00155 0.00348 0.00505 1.93342 A62 1.94181 0.00022 0.00003 0.01684 0.01684 1.95865 A63 1.95991 -0.00051 -0.00598 0.00883 0.00282 1.96274 A64 1.89772 0.00025 -0.00261 0.02097 0.01832 1.91603 A65 1.95721 0.00020 -0.00198 -0.00117 -0.00321 1.95401 A66 1.97069 0.00029 0.00153 0.00181 0.00336 1.97405 A67 1.81158 -0.00021 -0.00057 -0.00118 -0.00175 1.80983 A68 1.96388 -0.00061 0.00147 0.00163 0.00311 1.96700 A69 1.88128 0.00014 -0.00087 -0.00122 -0.00208 1.87920 A70 1.86800 0.00024 0.00023 -0.00024 -0.00002 1.86798 A71 1.88813 0.00019 0.00033 -0.00293 -0.00263 1.88550 A72 1.90440 0.00026 -0.00065 0.00090 0.00027 1.90467 A73 1.89167 -0.00040 -0.00074 -0.00100 -0.00174 1.88994 A74 2.02197 -0.00021 0.00114 0.00292 0.00408 2.02606 A75 1.88721 -0.00011 -0.00016 0.00004 -0.00013 1.88708 A76 1.86690 0.00024 -0.00004 -0.00012 -0.00017 1.86674 A77 1.80352 0.00008 0.00116 0.00070 0.00185 1.80538 A78 1.98173 -0.00065 0.00211 0.00226 0.00436 1.98609 A79 1.92127 0.00078 -0.00322 0.00285 -0.00038 1.92090 A80 1.92799 -0.00059 -0.00193 -0.00447 -0.00639 1.92160 A81 1.86209 -0.00015 0.00167 0.00177 0.00344 1.86553 A82 1.93652 0.00021 0.00296 0.00277 0.00573 1.94225 A83 1.88537 -0.00035 0.00001 -0.00236 -0.00233 1.88303 A84 1.92873 0.00010 0.00046 -0.00054 -0.00008 1.92865 A85 1.91743 -0.00011 0.00078 0.00020 0.00091 1.91833 A86 1.97546 0.00029 -0.00085 -0.00093 -0.00175 1.97371 A87 1.90792 -0.00016 0.00055 0.00017 0.00075 1.90867 A88 1.86728 -0.00024 -0.00085 0.00094 0.00011 1.86739 A89 1.88223 0.00018 0.00032 -0.00158 -0.00123 1.88100 A90 1.91105 0.00005 0.00007 0.00115 0.00121 1.91226 A91 1.88589 0.00016 0.00004 -0.00065 -0.00060 1.88529 A92 1.92515 0.00001 0.00070 -0.00014 0.00057 1.92572 A93 1.89047 -0.00020 -0.00031 0.00039 0.00008 1.89055 A94 1.94509 0.00008 -0.00039 0.00007 -0.00033 1.94477 A95 1.94712 0.00001 -0.00004 0.00035 0.00032 1.94744 A96 1.86973 -0.00008 0.00001 -0.00001 -0.00000 1.86973 A97 1.91362 -0.00001 -0.00014 0.00283 0.00268 1.91630 A98 1.92469 -0.00006 0.00120 0.00301 0.00420 1.92889 A99 1.85483 0.00011 0.00082 0.00215 0.00295 1.85778 A100 1.87636 0.00040 0.00019 0.00260 0.00272 1.87908 A101 1.87307 -0.00059 -0.00315 -0.00275 -0.00588 1.86720 A102 1.90595 0.00030 -0.00165 0.00032 -0.00131 1.90464 A103 2.01985 0.00023 -0.00035 -0.00122 -0.00156 2.01828 A104 1.90576 -0.00037 0.00228 -0.00145 0.00083 1.90658 A105 1.88060 0.00005 0.00244 0.00254 0.00498 1.88558 A106 1.94327 -0.00042 0.00042 -0.00177 -0.00136 1.94191 A107 1.87568 0.00013 0.00178 -0.00321 -0.00142 1.87426 A108 1.88352 0.00021 -0.00104 0.00333 0.00230 1.88581 A109 1.94985 -0.00006 -0.00129 -0.00137 -0.00265 1.94719 A110 1.88642 0.00035 -0.00020 0.00188 0.00169 1.88811 A111 1.92429 -0.00021 0.00032 0.00131 0.00163 1.92592 A112 1.84143 -0.00026 0.00198 0.00149 0.00347 1.84490 A113 1.89261 -0.00009 0.00004 0.00032 0.00035 1.89296 A114 1.88798 -0.00007 0.00047 -0.00054 -0.00007 1.88790 A115 1.88463 0.00004 0.00438 0.00163 0.00598 1.89062 A116 1.98322 -0.00021 -0.00119 -0.00452 -0.00572 1.97750 A117 1.91639 -0.00034 -0.00298 -0.00356 -0.00653 1.90986 A118 1.85107 0.00015 0.00038 0.00318 0.00359 1.85467 A119 1.90213 0.00026 -0.00128 -0.00045 -0.00171 1.90042 A120 1.92354 0.00014 0.00089 0.00401 0.00487 1.92841 A121 1.90572 -0.00122 -0.00140 -0.00425 -0.00566 1.90005 A122 1.87325 0.00077 0.00081 0.00195 0.00276 1.87601 A123 1.92581 0.00023 -0.00016 -0.00081 -0.00099 1.92482 A124 1.88984 0.00002 0.00159 0.00334 0.00494 1.89477 A125 1.98048 0.00049 -0.00086 -0.00093 -0.00181 1.97867 A126 1.88532 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1.03802 D50 -1.21429 -0.00010 -0.00910 0.00143 -0.00765 -1.22194 D51 3.09373 -0.00012 -0.00578 0.00040 -0.00536 3.08837 D52 -1.29594 0.00121 0.03613 0.00509 0.04114 -1.25480 D53 0.91806 0.00152 0.04905 0.01187 0.06097 0.97903 D54 2.96058 0.00131 0.04698 0.00476 0.05178 3.01237 D55 -1.08816 -0.00035 0.03762 -0.03064 0.00705 -1.08111 D56 2.95609 0.00031 0.04784 -0.01492 0.03302 2.98910 D57 0.90515 -0.00041 0.04368 -0.04036 0.00341 0.90856 D58 2.94934 0.00057 0.03535 -0.04451 -0.00909 2.94025 D59 0.71039 0.00122 0.04557 -0.02880 0.01688 0.72728 D60 -1.34055 0.00050 0.04141 -0.05423 -0.01272 -1.35327 D61 0.97495 0.00012 0.03449 -0.03978 -0.00525 0.96970 D62 -1.26399 0.00078 0.04471 -0.02407 0.02072 -1.24327 D63 2.96825 0.00006 0.04056 -0.04950 -0.00888 2.95937 D64 -2.67069 0.00028 0.00249 0.01237 0.01487 -2.65582 D65 -0.60658 0.00041 0.00014 0.00715 0.00729 -0.59929 D66 1.53702 0.00007 0.00155 0.01146 0.01302 1.55005 D67 1.53120 -0.00020 -0.00387 -0.01808 -0.02195 1.50924 D68 -0.62738 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D86 -2.75051 -0.00081 0.00395 -0.01327 -0.00933 -2.75983 D87 -0.61903 -0.00021 0.00671 -0.01029 -0.00357 -0.62260 D88 2.48566 -0.00036 0.01927 -0.34414 -0.32492 2.16073 D89 0.35399 -0.00048 0.02623 -0.38995 -0.36380 -0.00981 D90 0.31995 -0.00042 0.02194 -0.33161 -0.30977 0.01018 D91 -1.81171 -0.00054 0.02889 -0.37741 -0.34865 -2.16036 D92 -1.74162 0.00007 0.02359 -0.32958 -0.30580 -2.04741 D93 2.40990 -0.00004 0.03054 -0.37538 -0.34467 2.06523 D94 1.00971 -0.00030 0.00396 0.00424 0.00819 1.01790 D95 -1.23101 0.00013 0.00233 0.00146 0.00378 -1.22723 D96 3.03560 -0.00017 0.00167 0.00157 0.00323 3.03883 D97 1.20241 -0.00019 0.00007 0.00578 0.00581 1.20822 D98 -2.86705 -0.00015 0.00129 0.00805 0.00932 -2.85773 D99 -0.83996 0.00006 0.00048 0.00785 0.00831 -0.83165 D100 -2.91071 -0.00049 0.00045 0.00434 0.00476 -2.90595 D101 -0.69698 -0.00045 0.00167 0.00661 0.00827 -0.68872 D102 1.33010 -0.00025 0.00086 0.00641 0.00726 1.33736 D103 -0.82462 -0.00014 0.00092 0.00672 0.00763 -0.81699 D104 1.38911 -0.00010 0.00214 0.00899 0.01113 1.40024 D105 -2.86699 0.00011 0.00133 0.00879 0.01013 -2.85687 D106 2.50110 -0.00006 -0.00855 -0.02457 -0.03314 2.46796 D107 0.36972 -0.00005 -0.00832 -0.02291 -0.03122 0.33850 D108 -1.70960 -0.00020 -0.00970 -0.02448 -0.03419 -1.74379 D109 0.97563 0.00210 -0.00581 0.01009 0.00430 0.97993 D110 -1.10497 0.00020 -0.00542 0.00752 0.00212 -1.10285 D111 3.10855 0.00072 -0.00568 0.00431 -0.00134 3.10721 D112 -1.17445 -0.00065 0.00814 -0.00522 0.00293 -1.17152 D113 0.97018 -0.00025 0.00838 -0.00280 0.00559 0.97577 D114 3.06721 -0.00056 0.00886 -0.00490 0.00396 3.07118 D115 0.94274 0.00056 0.00793 -0.00267 0.00528 0.94801 D116 3.08737 0.00096 0.00817 -0.00025 0.00793 3.09531 D117 -1.09878 0.00066 0.00865 -0.00235 0.00631 -1.09247 D118 2.95999 -0.00046 0.00546 -0.00474 0.00073 2.96072 D119 -1.17856 -0.00006 0.00570 -0.00232 0.00339 -1.17517 D120 0.91848 -0.00036 0.00618 -0.00442 0.00176 0.92024 D121 -0.21962 0.00005 -0.00604 -0.00973 -0.01576 -0.23538 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-1.22762 D175 -1.05185 -0.00047 0.01091 0.00394 0.01487 -1.03699 D176 -3.10002 -0.00056 0.00826 0.00158 0.00986 -3.09016 D177 1.02001 -0.00032 0.01026 0.00235 0.01259 1.03260 D178 3.13865 -0.00016 0.01505 0.00634 0.02140 -3.12314 D179 1.09048 -0.00025 0.01239 0.00398 0.01639 1.10687 D180 -1.07267 -0.00002 0.01440 0.00474 0.01912 -1.05354 D181 1.01389 -0.00010 0.01030 0.00499 0.01530 1.02919 D182 -1.03428 -0.00019 0.00764 0.00263 0.01029 -1.02399 D183 3.08575 0.00005 0.00965 0.00340 0.01303 3.09878 D184 1.10479 0.00000 -0.01422 -0.00078 -0.01499 1.08980 D185 -3.13355 -0.00020 -0.01264 0.00200 -0.01064 3.13900 D186 -1.08329 0.00007 -0.01203 0.00394 -0.00809 -1.09138 D187 -3.08393 0.00023 -0.01655 -0.00026 -0.01681 -3.10074 D188 -1.03908 0.00003 -0.01498 0.00252 -0.01246 -1.05154 D189 1.01118 0.00030 -0.01436 0.00446 -0.00991 1.00126 D190 -0.94578 -0.00006 -0.01193 -0.00102 -0.01294 -0.95872 D191 1.09907 -0.00026 -0.01035 0.00176 -0.00859 1.09048 D192 -3.13386 0.00001 -0.00974 0.00369 -0.00604 -3.13990 D193 0.97434 -0.00011 -0.00451 -0.00256 -0.00709 0.96725 D194 3.10605 -0.00025 -0.00335 -0.00522 -0.00856 3.09749 D195 -1.10659 0.00013 -0.00274 0.00102 -0.00173 -1.10832 D196 3.07166 -0.00027 -0.00282 -0.00880 -0.01163 3.06003 D197 -1.07982 -0.00041 -0.00166 -0.01146 -0.01310 -1.09292 D198 0.99073 -0.00003 -0.00105 -0.00522 -0.00627 0.98446 D199 -1.09146 -0.00034 -0.00337 -0.00677 -0.01015 -1.10161 D200 1.04024 -0.00048 -0.00220 -0.00943 -0.01162 1.02862 D201 3.11079 -0.00010 -0.00160 -0.00319 -0.00479 3.10600 D202 2.98911 0.00052 0.00951 0.04184 0.05135 3.04046 D203 0.85261 0.00099 0.00859 0.04705 0.05564 0.90825 D204 -1.24539 0.00073 0.00947 0.04470 0.05416 -1.19123 D205 -1.52741 0.00035 -0.01799 -0.03257 -0.05056 -1.57797 D206 2.68821 0.00032 -0.02294 -0.03411 -0.05702 2.63119 D207 0.63186 -0.00015 -0.02211 -0.03747 -0.05960 0.57226 D208 -1.30271 0.00026 -0.01408 -0.02583 -0.03990 -1.34261 D209 2.93539 -0.00057 -0.01671 -0.04129 -0.05801 2.87738 D210 2.94615 -0.00001 -0.01514 -0.02769 -0.04282 2.90332 D211 0.90106 -0.00084 -0.01777 -0.04315 -0.06093 0.84013 D212 0.85332 -0.00001 -0.01595 -0.03072 -0.04666 0.80666 D213 -1.19177 -0.00084 -0.01858 -0.04619 -0.06477 -1.25654 Item Value Threshold Converged? Maximum Force 0.006590 0.002500 NO RMS Force 0.000574 0.001667 YES Maximum Displacement 0.691082 0.010000 NO RMS Displacement 0.066814 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897257 1.451683 0.033597 2 6 0 -0.425656 0.676387 0.012330 3 8 0 1.922908 0.635921 -0.550048 4 6 0 0.880395 2.763112 -0.774923 5 6 0 -1.601468 1.610037 0.355325 6 8 0 -0.330790 -0.383612 0.950432 7 6 0 2.694804 -0.128316 0.312784 8 6 0 -0.339701 3.614288 -0.405755 9 7 0 2.119112 3.537723 -0.654052 10 8 0 -2.867196 0.943837 0.460867 11 6 0 -1.639592 2.823321 -0.595421 12 8 0 3.825007 0.698879 0.656981 13 6 0 3.167598 -1.409450 -0.425970 14 6 0 -3.504988 0.467669 -0.690052 15 7 0 -2.861264 3.614481 -0.422814 16 6 0 5.046559 0.063538 1.003313 17 6 0 4.466740 -1.081955 -1.179232 18 8 0 2.181780 -1.924469 -1.287428 19 8 0 -2.992355 -0.802319 -1.088254 20 6 0 -5.003515 0.320316 -0.383401 21 6 0 5.571224 -0.858437 -0.143756 22 6 0 4.989718 -0.650891 2.356405 23 7 0 4.720094 -2.126458 -2.177047 24 6 0 -3.069087 -1.806209 -0.062425 25 6 0 -5.221722 -0.790800 0.642006 26 8 0 -5.530244 1.553026 0.074286 27 8 0 6.686885 -0.307209 -0.837377 28 8 0 4.681503 0.312414 3.347847 29 6 0 -4.554045 -2.091217 0.200048 30 6 0 -2.244348 -2.994333 -0.540095 31 8 0 -6.627487 -0.952216 0.801897 32 8 0 -4.772440 -3.035095 1.258624 33 7 0 -0.841875 -2.570968 -0.689999 34 1 0 1.151047 1.681279 1.079190 35 1 0 -0.551539 0.287825 -1.008002 36 1 0 0.786803 2.476986 -1.831783 37 1 0 -1.438302 1.974412 1.378276 38 1 0 -0.413736 -1.234605 0.451261 39 1 0 2.127630 -0.374808 1.215834 40 1 0 -0.268510 3.958093 0.638390 41 1 0 -0.341459 4.509890 -1.038624 42 1 0 2.898967 2.892872 -0.787462 43 1 0 2.209388 3.862864 0.310074 44 1 0 -1.613085 2.443260 -1.632184 45 1 0 3.398848 -2.169216 0.346044 46 1 0 -3.347861 1.125195 -1.548234 47 1 0 -2.662168 4.586230 -0.209090 48 1 0 -3.477410 3.226808 0.283793 49 1 0 5.751087 0.896145 1.109401 50 1 0 4.319335 -0.145839 -1.727324 51 1 0 2.695245 -2.226463 -2.066838 52 1 0 -5.493718 0.015874 -1.321725 53 1 0 5.845996 -1.844879 0.275249 54 1 0 4.239484 -1.458006 2.332181 55 1 0 5.971233 -1.124287 2.540811 56 1 0 5.415541 -1.802933 -2.845612 57 1 0 5.111243 -2.958241 -1.732904 58 1 0 -2.608420 -1.419764 0.853115 59 1 0 -4.762566 -0.474247 1.590678 60 1 0 -6.420585 1.351312 0.406886 61 1 0 7.421752 -0.213699 -0.211665 62 1 0 4.499654 -0.154719 4.176649 63 1 0 -5.029890 -2.437876 -0.729207 64 1 0 -2.295018 -3.764355 0.237801 65 1 0 -2.676406 -3.412724 -1.464978 66 1 0 -6.731568 -1.724100 1.384996 67 1 0 -4.800951 -3.923234 0.875018 68 1 0 -0.739312 -2.032074 -1.548385 69 1 0 -0.204824 -3.362156 -0.765526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2204274 0.0662948 0.0578908 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4074.3584529632 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92329941 A.U. after 12 cycles Convg = 0.4408D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004952705 RMS 0.000720233 Step number 65 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 8.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00003 0.00146 0.00256 0.00283 0.00332 Eigenvalues --- 0.00404 0.00517 0.00565 0.00647 0.00702 Eigenvalues --- 0.00755 0.00771 0.00928 0.00982 0.01092 Eigenvalues --- 0.01143 0.01279 0.01299 0.01355 0.01426 Eigenvalues --- 0.01541 0.01624 0.01836 0.02012 0.02224 Eigenvalues --- 0.02843 0.02899 0.03082 0.03123 0.03415 Eigenvalues --- 0.03584 0.03837 0.03944 0.04060 0.04164 Eigenvalues --- 0.04248 0.04388 0.04403 0.04440 0.04532 Eigenvalues --- 0.04669 0.04740 0.04773 0.04787 0.04818 Eigenvalues --- 0.04910 0.04986 0.05013 0.05078 0.05099 Eigenvalues --- 0.05184 0.05226 0.05257 0.05367 0.05424 Eigenvalues --- 0.05463 0.05624 0.05656 0.05760 0.05828 Eigenvalues --- 0.05855 0.05948 0.06118 0.06318 0.06433 Eigenvalues --- 0.06538 0.06647 0.06756 0.06804 0.06932 Eigenvalues --- 0.07107 0.07248 0.07531 0.07608 0.08023 Eigenvalues --- 0.08187 0.08424 0.08648 0.08898 0.09128 Eigenvalues --- 0.09435 0.09977 0.10407 0.10508 0.11125 Eigenvalues --- 0.11431 0.11598 0.12238 0.12751 0.12898 Eigenvalues --- 0.13698 0.14120 0.14711 0.15448 0.15838 Eigenvalues --- 0.15861 0.15956 0.16005 0.16016 0.16030 Eigenvalues --- 0.16063 0.16120 0.16138 0.16187 0.16368 Eigenvalues --- 0.16373 0.16492 0.16617 0.16732 0.17378 Eigenvalues --- 0.17436 0.17778 0.18284 0.18428 0.18702 Eigenvalues --- 0.19353 0.19575 0.19778 0.20472 0.20717 Eigenvalues --- 0.21078 0.21706 0.21811 0.22422 0.23747 Eigenvalues --- 0.25294 0.25725 0.26103 0.26342 0.26759 Eigenvalues --- 0.26879 0.27121 0.27231 0.27495 0.27570 Eigenvalues --- 0.27874 0.28263 0.28832 0.29198 0.29563 Eigenvalues --- 0.30822 0.32625 0.33032 0.34070 0.34159 Eigenvalues --- 0.34185 0.34286 0.34298 0.34318 0.34329 Eigenvalues --- 0.34375 0.34397 0.34417 0.34428 0.34477 Eigenvalues --- 0.34537 0.34560 0.34589 0.34685 0.34708 Eigenvalues --- 0.34866 0.35178 0.35295 0.35421 0.35680 Eigenvalues --- 0.35990 0.36384 0.36819 0.37592 0.37958 Eigenvalues --- 0.38395 0.38865 0.40007 0.40365 0.41146 Eigenvalues --- 0.41296 0.41705 0.41899 0.42519 0.43466 Eigenvalues --- 0.43912 0.43981 0.44015 0.44058 0.44090 Eigenvalues --- 0.44156 0.44265 0.44507 0.45128 0.47969 Eigenvalues --- 0.50417 0.51347 0.51446 0.51477 0.51586 Eigenvalues --- 0.51886 0.52381 0.54689 0.71967 2.10610 Eigenvalues --- 3.118921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.546 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05594 -0.05594 Cosine: 1.000 > 0.970 Length: 1.025 GDIIS step was calculated using 2 of the last 65 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.09091095 RMS(Int)= 0.02137650 Iteration 2 RMS(Cart)= 0.02253172 RMS(Int)= 0.00196642 Iteration 3 RMS(Cart)= 0.00201956 RMS(Int)= 0.00006480 Iteration 4 RMS(Cart)= 0.00001206 RMS(Int)= 0.00006425 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006425 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89790 0.00315 -0.00022 -0.00635 -0.00651 2.89139 R2 2.71100 0.00124 -0.00023 -0.00465 -0.00488 2.70612 R3 2.91155 -0.00001 0.00010 0.00001 0.00018 2.91173 R4 2.07903 -0.00024 0.00003 0.00054 0.00057 2.07960 R5 2.91035 -0.00037 -0.00006 -0.00064 -0.00078 2.90957 R6 2.68091 -0.00060 -0.00000 -0.00116 -0.00117 2.67974 R7 2.07690 -0.00082 0.00006 0.00230 0.00236 2.07926 R8 2.62145 0.00034 0.00008 0.00132 0.00140 2.62285 R9 2.89654 0.00038 -0.00001 -0.00024 -0.00017 2.89637 R10 2.77027 0.00011 0.00003 0.00131 0.00134 2.77161 R11 2.07662 0.00020 -0.00000 0.00009 0.00008 2.07670 R12 2.71031 0.00244 0.00002 0.00684 0.00686 2.71717 R13 2.91375 0.00028 0.00012 0.00479 0.00484 2.91859 R14 2.07511 -0.00025 0.00002 0.00022 0.00024 2.07534 R15 1.87096 0.00207 -0.00011 -0.00122 -0.00133 1.86963 R16 2.72545 -0.00027 -0.00003 -0.00205 -0.00207 2.72338 R17 2.93401 0.00073 -0.00010 -0.00253 -0.00262 2.93139 R18 2.06832 -0.00023 0.00003 0.00138 0.00141 2.06973 R19 2.89771 0.00144 -0.00046 -0.01127 -0.01179 2.88592 R20 2.08171 0.00002 0.00001 0.00101 0.00103 2.08274 R21 2.07236 0.00004 -0.00003 -0.00118 -0.00121 2.07115 R22 1.92882 0.00015 -0.00001 -0.00010 -0.00011 1.92871 R23 1.93030 0.00020 -0.00000 0.00019 0.00019 1.93049 R24 2.64435 0.00115 0.00010 0.00336 0.00346 2.64781 R25 2.76973 -0.00228 0.00017 0.00105 0.00122 2.77095 R26 2.08729 -0.00028 0.00003 -0.00113 -0.00110 2.08619 R27 2.68301 0.00100 -0.00007 -0.00103 -0.00110 2.68191 R28 2.90454 0.00035 0.00008 0.00307 0.00315 2.90770 R29 2.65854 0.00188 -0.00024 -0.00541 -0.00566 2.65288 R30 2.09302 -0.00040 0.00004 0.00068 0.00072 2.09373 R31 2.69525 0.00324 -0.00026 -0.00779 -0.00803 2.68721 R32 2.90387 0.00118 -0.00026 -0.00747 -0.00771 2.89617 R33 2.06448 0.00028 0.00012 0.00393 0.00405 2.06853 R34 1.91750 0.00007 -0.00015 -0.00433 -0.00449 1.91301 R35 1.91714 0.00090 -0.00008 -0.00016 -0.00024 1.91689 R36 2.95250 -0.00031 0.00010 0.00151 0.00159 2.95409 R37 2.89350 0.00068 -0.00006 -0.00177 -0.00183 2.89167 R38 2.07082 0.00012 -0.00000 -0.00008 -0.00009 2.07074 R39 2.89200 -0.00012 0.00008 0.00190 0.00197 2.89397 R40 2.77140 0.00006 -0.00012 -0.00422 -0.00434 2.76706 R41 2.06875 -0.00002 -0.00000 0.00010 0.00010 2.06885 R42 1.85379 0.00036 -0.00004 -0.00120 -0.00124 1.85255 R43 2.71622 0.00172 -0.00001 0.00172 0.00169 2.71791 R44 2.88680 0.00010 -0.00002 -0.00123 -0.00123 2.88557 R45 2.67681 -0.00094 0.00002 -0.00116 -0.00114 2.67567 R46 2.08165 0.00036 -0.00003 -0.00037 -0.00040 2.08125 R47 2.69222 0.00023 -0.00005 -0.00102 -0.00106 2.69115 R48 2.09080 -0.00008 0.00001 0.00012 0.00013 2.09093 R49 2.67642 -0.00002 0.00004 0.00099 0.00103 2.67745 R50 2.08288 -0.00038 0.00001 -0.00000 0.00001 2.08288 R51 2.08854 -0.00017 -0.00000 -0.00021 -0.00021 2.08833 R52 1.92278 -0.00003 -0.00003 -0.00116 -0.00118 1.92160 R53 1.92912 -0.00006 -0.00003 -0.00120 -0.00123 1.92788 R54 2.90011 -0.00101 0.00005 0.00057 0.00061 2.90072 R55 2.87835 0.00107 0.00008 0.00285 0.00293 2.88128 R56 2.06989 -0.00035 0.00002 -0.00015 -0.00014 2.06975 R57 2.88591 0.00007 0.00002 0.00031 0.00032 2.88622 R58 2.69098 0.00049 -0.00001 -0.00066 -0.00067 2.69032 R59 2.07957 -0.00024 0.00001 0.00030 0.00031 2.07987 R60 1.83607 0.00027 -0.00003 -0.00127 -0.00130 1.83477 R61 1.83244 0.00007 -0.00000 -0.00010 -0.00010 1.83234 R62 1.83040 0.00013 -0.00000 -0.00017 -0.00017 1.83023 R63 2.71173 0.00001 -0.00010 -0.00289 -0.00298 2.70875 R64 2.07880 0.00022 -0.00002 -0.00018 -0.00020 2.07860 R65 2.78287 -0.00159 0.00018 0.00506 0.00524 2.78811 R66 2.07063 0.00005 -0.00005 -0.00164 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1.33736 0.00029 0.00028 -0.00120 -0.00093 1.33644 D103 -0.81699 0.00008 0.00029 -0.00302 -0.00273 -0.81972 D104 1.40024 -0.00019 0.00043 0.00238 0.00281 1.40305 D105 -2.85687 0.00010 0.00039 0.00069 0.00108 -2.85579 D106 2.46796 0.00017 -0.00128 -0.02759 -0.02887 2.43909 D107 0.33850 -0.00003 -0.00120 -0.02466 -0.02586 0.31264 D108 -1.74379 0.00038 -0.00132 -0.02759 -0.02891 -1.77270 D109 0.97993 0.00015 0.00017 0.00073 0.00094 0.98087 D110 -1.10285 0.00043 0.00008 -0.00551 -0.00535 -1.10820 D111 3.10721 0.00138 -0.00005 -0.00491 -0.00493 3.10229 D112 -1.17152 -0.00255 0.00011 0.01177 0.01190 -1.15963 D113 0.97577 -0.00218 0.00022 0.01849 0.01873 0.99449 D114 3.07118 -0.00253 0.00015 0.01508 0.01525 3.08643 D115 0.94801 0.00130 0.00020 0.01924 0.01945 0.96747 D116 3.09531 0.00167 0.00031 0.02596 0.02628 3.12159 D117 -1.09247 0.00132 0.00024 0.02255 0.02281 -1.06966 D118 2.96072 -0.00028 0.00003 0.00699 0.00702 2.96774 D119 -1.17517 0.00009 0.00013 0.01372 0.01385 -1.16132 D120 0.92024 -0.00025 0.00007 0.01030 0.01037 0.93061 D121 -0.23538 0.00020 -0.00061 -0.01389 -0.01449 -0.24987 D122 1.85015 -0.00001 -0.00062 -0.01555 -0.01617 1.83398 D123 -2.29704 0.00011 -0.00059 -0.01449 -0.01507 -2.31211 D124 2.01347 0.00010 -0.00043 -0.01080 -0.01123 2.00224 D125 -2.18419 -0.00011 -0.00045 -0.01246 -0.01291 -2.19710 D126 -0.04820 0.00001 -0.00041 -0.01140 -0.01181 -0.06001 D127 -2.21371 0.00001 -0.00041 -0.00954 -0.00995 -2.22366 D128 -0.12818 -0.00021 -0.00043 -0.01121 -0.01164 -0.13982 D129 2.00781 -0.00008 -0.00039 -0.01014 -0.01053 1.99728 D130 -1.04073 -0.00013 -0.00009 -0.00547 -0.00557 -1.04630 D131 1.08896 0.00013 -0.00011 -0.00390 -0.00402 1.08493 D132 3.13050 -0.00006 -0.00009 -0.00524 -0.00534 3.12517 D133 3.00404 -0.00011 -0.00014 -0.00525 -0.00538 2.99866 D134 -1.14945 0.00015 -0.00015 -0.00369 -0.00383 -1.15329 D135 0.89210 -0.00003 -0.00014 -0.00502 -0.00515 0.88695 D136 0.94144 -0.00009 -0.00011 -0.00532 -0.00543 0.93601 D137 3.07113 0.00017 -0.00012 -0.00376 -0.00388 3.06725 D138 -1.17051 -0.00001 -0.00011 -0.00509 -0.00520 -1.17571 D139 -0.79930 0.00053 0.00035 0.01049 0.01085 -0.78846 D140 -2.94860 0.00016 0.00041 0.01178 0.01220 -2.93641 D141 1.27940 0.00023 0.00037 0.01119 0.01157 1.29096 D142 -2.94419 0.00011 0.00030 0.00526 0.00556 -2.93864 D143 1.18969 -0.00026 0.00036 0.00655 0.00691 1.19660 D144 -0.86549 -0.00018 0.00033 0.00595 0.00628 -0.85922 D145 1.24242 0.00022 0.00021 0.00463 0.00484 1.24726 D146 -0.90688 -0.00015 0.00027 0.00592 0.00619 -0.90069 D147 -2.96206 -0.00007 0.00024 0.00532 0.00556 -2.95650 D148 2.87054 -0.00004 -0.00060 -0.01321 -0.01381 2.85672 D149 -1.36845 -0.00012 -0.00031 -0.00526 -0.00556 -1.37401 D150 -1.27783 0.00029 -0.00062 -0.00744 -0.00806 -1.28590 D151 0.76637 0.00020 -0.00032 0.00050 0.00019 0.76655 D152 0.82968 0.00008 -0.00053 -0.00801 -0.00854 0.82114 D153 2.87388 0.00000 -0.00023 -0.00006 -0.00029 2.87359 D154 1.15447 -0.00027 -0.00057 -0.01999 -0.02061 1.13386 D155 -2.94890 -0.00206 -0.00072 -0.02422 -0.02496 -2.97387 D156 -0.91295 -0.00078 -0.00064 -0.02351 -0.02414 -0.93709 D157 -0.92501 -0.00139 -0.00003 -0.00832 -0.00832 -0.93333 D158 -3.06050 -0.00080 0.00016 0.00035 0.00052 -3.05998 D159 1.14523 -0.00065 0.00007 -0.00308 -0.00301 1.14223 D160 -3.06014 -0.00097 0.00014 -0.00435 -0.00417 -3.06432 D161 1.08755 -0.00039 0.00034 0.00433 0.00467 1.09222 D162 -0.98990 -0.00023 0.00025 0.00090 0.00114 -0.98876 D163 1.10453 -0.00088 0.00007 -0.00812 -0.00803 1.09650 D164 -1.03097 -0.00030 0.00026 0.00056 0.00082 -1.03015 D165 -3.10842 -0.00014 0.00017 -0.00287 -0.00271 -3.11113 D166 -2.95783 -0.00047 -0.00079 -0.01091 -0.01165 -2.96948 D167 -0.82310 0.00047 -0.00083 -0.01267 -0.01355 -0.83665 D168 1.26857 -0.00008 -0.00080 -0.00956 -0.01036 1.25821 D169 1.09421 -0.00001 -0.00031 -0.00934 -0.00964 1.08457 D170 -3.07438 -0.00006 -0.00030 -0.00950 -0.00981 -3.08420 D171 -1.03978 0.00005 -0.00033 -0.00979 -0.01012 -1.04990 D172 2.97942 0.00018 -0.00046 -0.02661 -0.02707 2.95235 D173 0.86151 -0.00009 -0.00047 -0.02742 -0.02789 0.83362 D174 -1.22762 0.00002 -0.00047 -0.02726 -0.02773 -1.25535 D175 -1.03699 0.00011 0.00057 0.02481 0.02540 -1.01159 D176 -3.09016 -0.00039 0.00038 0.01869 0.01912 -3.07105 D177 1.03260 -0.00001 0.00048 0.02410 0.02456 1.05717 D178 -3.12314 0.00028 0.00082 0.03243 0.03326 -3.08988 D179 1.10687 -0.00023 0.00063 0.02631 0.02697 1.13384 D180 -1.05354 0.00015 0.00074 0.03172 0.03242 -1.02113 D181 1.02919 0.00031 0.00059 0.02521 0.02579 1.05498 D182 -1.02399 -0.00019 0.00040 0.01909 0.01951 -1.00448 D183 3.09878 0.00019 0.00050 0.02450 0.02495 3.12373 D184 1.08980 -0.00006 -0.00058 -0.01757 -0.01812 1.07168 D185 3.13900 0.00030 -0.00041 -0.01228 -0.01266 3.12634 D186 -1.09138 0.00001 -0.00031 -0.00911 -0.00940 -1.10078 D187 -3.10074 -0.00024 -0.00065 -0.01889 -0.01956 -3.12030 D188 -1.05154 0.00011 -0.00048 -0.01359 -0.01410 -1.06564 D189 1.00126 -0.00017 -0.00038 -0.01043 -0.01084 0.99042 D190 -0.95872 -0.00059 -0.00050 -0.01325 -0.01374 -0.97246 D191 1.09048 -0.00023 -0.00033 -0.00796 -0.00829 1.08220 D192 -3.13990 -0.00052 -0.00023 -0.00479 -0.00503 3.13826 D193 0.96725 -0.00004 -0.00027 -0.01038 -0.01072 0.95653 D194 3.09749 0.00007 -0.00033 -0.01360 -0.01394 3.08355 D195 -1.10832 0.00001 -0.00007 -0.00672 -0.00681 -1.11513 D196 3.06003 -0.00046 -0.00045 -0.01777 -0.01825 3.04178 D197 -1.09292 -0.00035 -0.00050 -0.02098 -0.02147 -1.11439 D198 0.98446 -0.00041 -0.00024 -0.01411 -0.01434 0.97012 D199 -1.10161 -0.00044 -0.00039 -0.01587 -0.01629 -1.11790 D200 1.02862 -0.00033 -0.00045 -0.01908 -0.01951 1.00911 D201 3.10600 -0.00039 -0.00018 -0.01221 -0.01238 3.09362 D202 3.04046 0.00002 0.00198 0.06916 0.07113 3.11159 D203 0.90825 0.00105 0.00214 0.07682 0.07897 0.98722 D204 -1.19123 0.00031 0.00209 0.07398 0.07607 -1.11516 D205 -1.57797 0.00079 -0.00195 -0.05115 -0.05314 -1.63111 D206 2.63119 -0.00005 -0.00220 -0.06062 -0.06275 2.56844 D207 0.57226 0.00026 -0.00229 -0.06305 -0.06538 0.50688 D208 -1.34261 0.00040 -0.00154 -0.04300 -0.04454 -1.38715 D209 2.87738 0.00006 -0.00223 -0.07262 -0.07488 2.80250 D210 2.90332 -0.00055 -0.00165 -0.04843 -0.05006 2.85326 D211 0.84013 -0.00089 -0.00235 -0.07805 -0.08040 0.75972 D212 0.80666 0.00038 -0.00180 -0.05060 -0.05237 0.75429 D213 -1.25654 0.00004 -0.00249 -0.08021 -0.08271 -1.33925 Item Value Threshold Converged? Maximum Force 0.004953 0.002500 NO RMS Force 0.000720 0.001667 YES Maximum Displacement 0.942816 0.010000 NO RMS Displacement 0.097223 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883468 1.418960 0.028439 2 6 0 -0.445535 0.660851 0.018721 3 8 0 1.891431 0.573471 -0.537098 4 6 0 0.876441 2.718655 -0.799135 5 6 0 -1.605898 1.613755 0.359521 6 8 0 -0.366216 -0.385075 0.972992 7 6 0 2.701616 -0.133195 0.340760 8 6 0 -0.314985 3.597411 -0.402351 9 7 0 2.131528 3.472850 -0.714981 10 8 0 -2.885622 0.964564 0.450669 11 6 0 -1.639391 2.853700 -0.560670 12 8 0 3.834838 0.721894 0.588852 13 6 0 3.151329 -1.451281 -0.342399 14 6 0 -3.464395 0.438798 -0.712021 15 7 0 -2.794802 3.720365 -0.307654 16 6 0 5.075576 0.115863 0.916630 17 6 0 4.411400 -1.154140 -1.173955 18 8 0 2.131890 -2.021665 -1.120979 19 8 0 -2.938227 -0.842361 -1.034349 20 6 0 -4.974148 0.307395 -0.483554 21 6 0 5.561334 -0.855635 -0.207624 22 6 0 5.085912 -0.530612 2.303533 23 7 0 4.630985 -2.247212 -2.123194 24 6 0 -3.067033 -1.810673 0.021285 25 6 0 -5.247031 -0.745886 0.587799 26 8 0 -5.515151 1.568568 -0.134929 27 8 0 6.627197 -0.319523 -0.985167 28 8 0 4.816159 0.478984 3.260298 29 6 0 -4.563624 -2.068123 0.245218 30 6 0 -2.247254 -3.024974 -0.400807 31 8 0 -6.659274 -0.901780 0.677580 32 8 0 -4.815668 -2.953764 1.343749 33 7 0 -0.837965 -2.612056 -0.542997 34 1 0 1.140769 1.665397 1.069647 35 1 0 -0.564866 0.252809 -0.996126 36 1 0 0.748949 2.425582 -1.850577 37 1 0 -1.434447 1.956445 1.388727 38 1 0 -0.418297 -1.244603 0.485810 39 1 0 2.168327 -0.332476 1.276427 40 1 0 -0.210205 3.929489 0.643332 41 1 0 -0.303507 4.496235 -1.029417 42 1 0 2.897271 2.812922 -0.855748 43 1 0 2.247962 3.804363 0.244263 44 1 0 -1.665442 2.505152 -1.607846 45 1 0 3.426657 -2.163190 0.460686 46 1 0 -3.251248 1.054331 -1.591726 47 1 0 -2.557023 4.543030 0.232236 48 1 0 -3.556087 3.214719 0.132491 49 1 0 5.773580 0.959927 0.949721 50 1 0 4.221994 -0.251617 -1.763988 51 1 0 2.603759 -2.342062 -1.918305 52 1 0 -5.413720 -0.052272 -1.427158 53 1 0 5.877826 -1.813593 0.246725 54 1 0 4.342415 -1.342796 2.352984 55 1 0 6.078514 -0.988766 2.464996 56 1 0 5.280313 -1.950977 -2.847513 57 1 0 5.056914 -3.049766 -1.659207 58 1 0 -2.628149 -1.399897 0.936845 59 1 0 -4.838774 -0.381110 1.542592 60 1 0 -6.427792 1.400013 0.150298 61 1 0 7.387817 -0.170521 -0.402550 62 1 0 4.651609 0.050585 4.113186 63 1 0 -5.002369 -2.463095 -0.682889 64 1 0 -2.318578 -3.770619 0.397686 65 1 0 -2.665590 -3.466520 -1.321018 66 1 0 -6.798119 -1.596211 1.345512 67 1 0 -4.885873 -3.855903 1.000645 68 1 0 -0.714786 -2.142334 -1.438082 69 1 0 -0.195582 -3.402024 -0.510171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2217971 0.0665252 0.0577954 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4078.2417166555 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92488436 A.U. after 13 cycles Convg = 0.1282D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010772183 RMS 0.001561703 Step number 66 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.72D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.00085 0.00151 0.00284 0.00331 Eigenvalues --- 0.00384 0.00519 0.00563 0.00612 0.00699 Eigenvalues --- 0.00736 0.00771 0.00912 0.00956 0.01095 Eigenvalues --- 0.01146 0.01278 0.01300 0.01356 0.01419 Eigenvalues --- 0.01549 0.01622 0.01838 0.02029 0.02198 Eigenvalues --- 0.02746 0.02843 0.03047 0.03121 0.03418 Eigenvalues --- 0.03537 0.03830 0.03980 0.04135 0.04146 Eigenvalues --- 0.04197 0.04395 0.04404 0.04425 0.04530 Eigenvalues --- 0.04661 0.04741 0.04761 0.04806 0.04836 Eigenvalues --- 0.04907 0.04995 0.05013 0.05071 0.05119 Eigenvalues --- 0.05197 0.05237 0.05261 0.05355 0.05427 Eigenvalues --- 0.05478 0.05630 0.05677 0.05763 0.05834 Eigenvalues --- 0.05854 0.05947 0.06108 0.06365 0.06475 Eigenvalues --- 0.06564 0.06646 0.06774 0.06812 0.06955 Eigenvalues --- 0.07102 0.07262 0.07524 0.07729 0.08073 Eigenvalues --- 0.08200 0.08378 0.08657 0.08863 0.09084 Eigenvalues --- 0.09424 0.09775 0.10382 0.10501 0.11129 Eigenvalues --- 0.11453 0.11659 0.12198 0.12695 0.12863 Eigenvalues --- 0.13694 0.14144 0.14656 0.15499 0.15820 Eigenvalues --- 0.15924 0.15960 0.16007 0.16025 0.16037 Eigenvalues --- 0.16075 0.16121 0.16131 0.16343 0.16358 Eigenvalues --- 0.16383 0.16525 0.16697 0.16732 0.17407 Eigenvalues --- 0.17451 0.17802 0.18202 0.18449 0.18624 Eigenvalues --- 0.19367 0.19565 0.19739 0.20382 0.20709 Eigenvalues --- 0.21058 0.21706 0.21738 0.22435 0.23750 Eigenvalues --- 0.25314 0.25727 0.26091 0.26286 0.26735 Eigenvalues --- 0.26906 0.27123 0.27246 0.27466 0.27571 Eigenvalues --- 0.27876 0.28251 0.28837 0.29177 0.29520 Eigenvalues --- 0.30923 0.32606 0.33122 0.34055 0.34160 Eigenvalues --- 0.34184 0.34276 0.34287 0.34319 0.34333 Eigenvalues --- 0.34374 0.34404 0.34418 0.34428 0.34471 Eigenvalues --- 0.34531 0.34564 0.34595 0.34687 0.34731 Eigenvalues --- 0.34885 0.35141 0.35286 0.35432 0.35737 Eigenvalues --- 0.36032 0.36386 0.36834 0.37679 0.38071 Eigenvalues --- 0.38352 0.38862 0.39877 0.40406 0.41166 Eigenvalues --- 0.41301 0.41697 0.41922 0.42673 0.43346 Eigenvalues --- 0.43909 0.43976 0.44041 0.44059 0.44117 Eigenvalues --- 0.44205 0.44301 0.44564 0.45195 0.48084 Eigenvalues --- 0.50722 0.51352 0.51447 0.51476 0.51585 Eigenvalues --- 0.51886 0.53327 0.54407 0.70742 2.08583 Eigenvalues --- 3.463091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.887 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.98936 -0.98936 Cosine: 0.887 > 0.500 Length: 1.252 GDIIS step was calculated using 2 of the last 66 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.18300516 RMS(Int)= 0.01378229 Iteration 2 RMS(Cart)= 0.01985144 RMS(Int)= 0.00083859 Iteration 3 RMS(Cart)= 0.00081979 RMS(Int)= 0.00027680 Iteration 4 RMS(Cart)= 0.00000306 RMS(Int)= 0.00027679 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027679 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89139 0.00488 -0.00304 -0.00576 -0.00878 2.88260 R2 2.70612 0.00312 -0.00228 0.00222 -0.00005 2.70607 R3 2.91173 -0.00039 0.00009 -0.00411 -0.00342 2.90832 R4 2.07960 -0.00038 0.00027 -0.00051 -0.00024 2.07936 R5 2.90957 -0.00201 -0.00036 0.00175 0.00113 2.91070 R6 2.67974 -0.00059 -0.00054 -0.00362 -0.00417 2.67557 R7 2.07926 -0.00150 0.00110 0.00237 0.00348 2.08274 R8 2.62285 -0.00016 0.00065 -0.00029 0.00036 2.62321 R9 2.89637 0.00066 -0.00008 -0.00005 0.00006 2.89643 R10 2.77161 -0.00026 0.00063 0.00150 0.00213 2.77374 R11 2.07670 0.00022 0.00004 0.00072 0.00076 2.07746 R12 2.71717 0.00311 0.00320 0.01182 0.01502 2.73219 R13 2.91859 0.00057 0.00226 0.00210 0.00375 2.92234 R14 2.07534 -0.00042 0.00011 -0.00080 -0.00069 2.07466 R15 1.86963 0.00350 -0.00062 0.00093 0.00030 1.86994 R16 2.72338 -0.00013 -0.00097 -0.00159 -0.00257 2.72081 R17 2.93139 0.00229 -0.00122 -0.00288 -0.00412 2.92727 R18 2.06973 -0.00019 0.00066 0.00254 0.00320 2.07293 R19 2.88592 0.00417 -0.00550 -0.00031 -0.00576 2.88016 R20 2.08274 0.00009 0.00048 0.00202 0.00250 2.08524 R21 2.07115 0.00000 -0.00056 -0.00172 -0.00228 2.06887 R22 1.92871 0.00024 -0.00005 0.00024 0.00019 1.92890 R23 1.93049 0.00024 0.00009 0.00067 0.00075 1.93124 R24 2.64781 0.00258 0.00161 -0.00089 0.00072 2.64853 R25 2.77095 -0.00510 0.00057 -0.00824 -0.00767 2.76327 R26 2.08619 -0.00074 -0.00051 -0.00576 -0.00628 2.07992 R27 2.68191 0.00142 -0.00051 0.00160 0.00108 2.68299 R28 2.90770 -0.00020 0.00147 0.00162 0.00309 2.91079 R29 2.65288 0.00344 -0.00264 0.00011 -0.00253 2.65035 R30 2.09373 -0.00061 0.00033 -0.00089 -0.00056 2.09317 R31 2.68721 0.00653 -0.00375 -0.00249 -0.00622 2.68099 R32 2.89617 0.00233 -0.00360 -0.00343 -0.00700 2.88916 R33 2.06853 -0.00060 0.00189 0.00231 0.00420 2.07273 R34 1.91301 0.00175 -0.00209 0.00075 -0.00135 1.91167 R35 1.91689 0.00170 -0.00011 0.00406 0.00395 1.92084 R36 2.95409 -0.00072 0.00074 -0.00133 -0.00057 2.95352 R37 2.89167 0.00104 -0.00085 -0.00097 -0.00182 2.88985 R38 2.07074 0.00025 -0.00004 -0.00001 -0.00005 2.07069 R39 2.89397 -0.00035 0.00092 -0.00068 0.00026 2.89423 R40 2.76706 0.00083 -0.00202 -0.00320 -0.00523 2.76184 R41 2.06885 0.00003 0.00005 0.00051 0.00056 2.06941 R42 1.85255 0.00085 -0.00058 -0.00077 -0.00135 1.85120 R43 2.71791 0.00155 0.00079 0.00437 0.00514 2.72305 R44 2.88557 0.00023 -0.00057 -0.00120 -0.00175 2.88382 R45 2.67567 -0.00047 -0.00053 -0.00366 -0.00419 2.67148 R46 2.08125 0.00048 -0.00019 0.00067 0.00048 2.08173 R47 2.69115 0.00039 -0.00050 0.00049 -0.00000 2.69115 R48 2.09093 -0.00005 0.00006 -0.00030 -0.00024 2.09069 R49 2.67745 -0.00032 0.00048 0.00040 0.00088 2.67833 R50 2.08288 -0.00056 0.00000 -0.00026 -0.00025 2.08263 R51 2.08833 -0.00016 -0.00010 -0.00025 -0.00035 2.08798 R52 1.92160 0.00036 -0.00055 -0.00081 -0.00136 1.92024 R53 1.92788 0.00023 -0.00058 -0.00101 -0.00158 1.92630 R54 2.90072 -0.00097 0.00028 -0.00137 -0.00111 2.89961 R55 2.88128 0.00246 0.00137 0.00311 0.00448 2.88575 R56 2.06975 -0.00048 -0.00006 -0.00053 -0.00060 2.06915 R57 2.88622 0.00059 0.00015 -0.00047 -0.00035 2.88587 R58 2.69032 0.00132 -0.00031 0.00065 0.00034 2.69066 R59 2.07987 -0.00053 0.00014 -0.00037 -0.00023 2.07964 R60 1.83477 0.00075 -0.00061 -0.00100 -0.00160 1.83316 R61 1.83234 0.00012 -0.00005 0.00001 -0.00003 1.83231 R62 1.83023 0.00018 -0.00008 -0.00003 -0.00011 1.83011 R63 2.70875 0.00090 -0.00139 -0.00197 -0.00336 2.70539 R64 2.07860 0.00028 -0.00009 0.00028 0.00019 2.07879 R65 2.78811 -0.00287 0.00245 0.00029 0.00274 2.79085 R66 2.06894 0.00039 -0.00079 -0.00035 -0.00114 2.06780 R67 2.08449 -0.00049 -0.00015 0.00047 0.00031 2.08481 R68 1.83959 -0.00168 0.00045 0.00056 0.00102 1.84061 R69 1.82875 0.00014 -0.00012 0.00008 -0.00003 1.82872 R70 1.92436 -0.00154 -0.00033 -0.00164 -0.00197 1.92239 R71 1.92509 -0.00242 0.00011 -0.00187 -0.00176 1.92334 A1 1.89266 0.00076 -0.00359 -0.01748 -0.02059 1.87207 A2 1.99387 0.00001 -0.00156 -0.00158 -0.00415 1.98972 A3 1.89658 -0.00048 0.00116 0.00643 0.00779 1.90437 A4 1.86410 0.00000 0.00525 0.01626 0.02164 1.88575 A5 1.91909 -0.00052 0.00045 -0.00096 -0.00073 1.91837 A6 1.89689 0.00021 -0.00161 -0.00270 -0.00389 1.89300 A7 1.92469 0.00099 -0.00124 0.02263 0.02005 1.94474 A8 1.88872 0.00110 0.00083 0.00403 0.00589 1.89461 A9 1.85856 0.00044 -0.00322 -0.00996 -0.01339 1.84516 A10 1.92803 -0.00231 -0.00352 -0.01369 -0.01704 1.91099 A11 1.93044 -0.00120 0.00909 0.00117 0.01073 1.94116 A12 1.93181 0.00117 -0.00208 -0.00356 -0.00585 1.92596 A13 2.05070 -0.00090 0.00192 0.00138 0.00331 2.05401 A14 1.92636 -0.00028 -0.00343 -0.01216 -0.01583 1.91053 A15 1.98125 0.00082 0.00091 0.00492 0.00590 1.98715 A16 1.86446 -0.00013 0.00266 0.00856 0.01114 1.87560 A17 1.93427 -0.00031 -0.00190 -0.00286 -0.00460 1.92967 A18 1.88642 0.00019 0.00097 0.00252 0.00353 1.88995 A19 1.86639 -0.00032 0.00120 -0.00008 0.00102 1.86741 A20 1.98816 0.00183 -0.00164 -0.02856 -0.02981 1.95835 A21 1.96204 -0.00044 0.01143 0.02611 0.03580 1.99784 A22 1.85761 -0.00022 -0.00599 -0.00471 -0.01030 1.84731 A23 1.96162 -0.00099 -0.00410 0.00480 0.00205 1.96367 A24 1.79305 -0.00042 0.00178 0.00387 0.00507 1.79811 A25 1.88728 0.00020 -0.00283 -0.00329 -0.00602 1.88126 A26 1.88228 0.00133 0.00159 0.00571 0.00730 1.88957 A27 1.83982 0.00077 -0.00132 0.00294 0.00169 1.84151 A28 1.90001 0.00196 -0.00236 -0.00545 -0.00775 1.89227 A29 1.92703 -0.00117 -0.00008 0.00003 -0.00012 1.92691 A30 1.93052 -0.00177 0.00191 0.00471 0.00644 1.93696 A31 1.92172 -0.00029 0.00269 -0.00013 0.00263 1.92435 A32 1.94205 0.00051 -0.00089 -0.00189 -0.00280 1.93925 A33 1.94775 -0.00010 0.00478 0.01593 0.01988 1.96763 A34 1.92247 -0.00056 -0.00283 -0.01226 -0.01495 1.90751 A35 1.89013 0.00092 -0.00091 0.00581 0.00524 1.89537 A36 1.90449 0.00050 -0.00271 -0.00453 -0.00703 1.89747 A37 1.92746 -0.00054 0.00031 -0.00477 -0.00426 1.92320 A38 1.86998 -0.00023 0.00123 -0.00092 0.00016 1.87014 A39 1.87719 0.00018 0.00031 0.00045 0.00075 1.87795 A40 1.89471 0.00012 -0.00119 -0.00301 -0.00420 1.89051 A41 1.82743 0.00004 -0.00151 -0.00538 -0.00690 1.82053 A42 2.07653 0.00676 -0.00821 -0.01405 -0.02226 2.05428 A43 1.88641 0.00078 0.00085 0.00618 0.00548 1.89189 A44 1.97012 0.00052 0.00810 0.01879 0.02756 1.99768 A45 1.88830 0.00016 0.00234 0.01252 0.01482 1.90311 A46 1.95803 -0.00058 -0.01827 -0.02930 -0.04690 1.91113 A47 1.84684 0.00039 -0.00033 0.00693 0.00670 1.85354 A48 1.90889 -0.00123 0.00760 -0.01434 -0.00783 1.90106 A49 2.06444 0.00147 -0.00103 0.00945 0.00818 2.07262 A50 1.88739 0.00085 -0.00168 -0.00400 -0.00579 1.88160 A51 1.95947 0.00110 -0.00055 0.00071 0.00022 1.95969 A52 1.87423 -0.00029 0.00041 -0.00016 0.00027 1.87450 A53 1.95349 -0.00197 0.00162 -0.00205 -0.00039 1.95310 A54 1.88841 0.00003 0.00050 0.00712 0.00764 1.89605 A55 1.89799 0.00031 -0.00030 -0.00124 -0.00157 1.89642 A56 1.95338 0.01077 0.00227 0.01017 0.01251 1.96589 A57 1.89166 -0.00650 0.00119 0.00643 0.00756 1.89922 A58 1.95567 -0.00076 -0.00014 -0.00010 -0.00025 1.95542 A59 1.89763 -0.00342 0.00011 -0.00435 -0.00450 1.89314 A60 1.82597 -0.00012 -0.00604 -0.01142 -0.01743 1.80854 A61 1.93889 0.00035 0.00255 -0.00136 0.00122 1.94011 A62 1.96845 -0.00324 0.00457 -0.02463 -0.02080 1.94765 A63 1.95154 -0.00006 -0.00522 -0.02799 -0.03399 1.91755 A64 1.92832 -0.00017 0.00574 -0.02163 -0.01731 1.91101 A65 1.95082 0.00039 -0.00149 0.00241 0.00080 1.95162 A66 1.97756 0.00002 0.00164 0.00161 0.00329 1.98085 A67 1.80795 0.00003 -0.00088 -0.00286 -0.00371 1.80424 A68 1.96837 -0.00065 0.00064 -0.00084 -0.00017 1.96820 A69 1.87809 0.00036 -0.00052 -0.00032 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-0.01301 -0.02746 -0.04048 0.79315 D174 -1.25535 0.00015 -0.01294 -0.02657 -0.03951 -1.29485 D175 -1.01159 0.00101 0.01185 0.02093 0.03283 -0.97876 D176 -3.07105 -0.00008 0.00892 0.01770 0.02671 -3.04434 D177 1.05717 0.00038 0.01146 0.02268 0.03410 1.09127 D178 -3.08988 0.00101 0.01552 0.02657 0.04211 -3.04777 D179 1.13384 -0.00008 0.01259 0.02335 0.03599 1.16984 D180 -1.02113 0.00038 0.01513 0.02832 0.04339 -0.97774 D181 1.05498 0.00084 0.01204 0.02058 0.03261 1.08759 D182 -1.00448 -0.00026 0.00910 0.01735 0.02649 -0.97799 D183 3.12373 0.00020 0.01164 0.02233 0.03388 -3.12557 D184 1.07168 -0.00034 -0.00845 -0.02309 -0.03148 1.04020 D185 3.12634 0.00100 -0.00591 -0.01684 -0.02269 3.10365 D186 -1.10078 -0.00018 -0.00439 -0.01597 -0.02030 -1.12109 D187 -3.12030 -0.00111 -0.00913 -0.02396 -0.03314 3.12975 D188 -1.06564 0.00024 -0.00658 -0.01770 -0.02434 -1.08998 D189 0.99042 -0.00094 -0.00506 -0.01683 -0.02196 0.96847 D190 -0.97246 -0.00155 -0.00641 -0.01770 -0.02410 -0.99656 D191 1.08220 -0.00020 -0.00387 -0.01144 -0.01531 1.06689 D192 3.13826 -0.00138 -0.00235 -0.01057 -0.01292 3.12534 D193 0.95653 -0.00021 -0.00500 -0.00674 -0.01188 0.94465 D194 3.08355 0.00052 -0.00651 -0.00869 -0.01525 3.06830 D195 -1.11513 -0.00020 -0.00318 -0.00679 -0.01003 -1.12516 D196 3.04178 -0.00082 -0.00851 -0.00979 -0.01836 3.02342 D197 -1.11439 -0.00008 -0.01002 -0.01174 -0.02173 -1.13612 D198 0.97012 -0.00080 -0.00669 -0.00984 -0.01651 0.95361 D199 -1.11790 -0.00072 -0.00760 -0.00982 -0.01748 -1.13538 D200 1.00911 0.00002 -0.00911 -0.01177 -0.02084 0.98827 D201 3.09362 -0.00070 -0.00578 -0.00987 -0.01562 3.07800 D202 3.11159 -0.00065 0.03319 0.05082 0.08397 -3.08763 D203 0.98722 0.00111 0.03685 0.05613 0.09303 1.08025 D204 -1.11516 -0.00023 0.03550 0.05374 0.08924 -1.02592 D205 -1.63111 0.00128 -0.02480 -0.00182 -0.02671 -1.65782 D206 2.56844 -0.00079 -0.02928 -0.00918 -0.03834 2.53011 D207 0.50688 0.00071 -0.03051 -0.00970 -0.04025 0.46664 D208 -1.38715 0.00035 -0.02078 -0.03322 -0.05397 -1.44112 D209 2.80250 0.00104 -0.03494 -0.05997 -0.09498 2.70752 D210 2.85326 -0.00160 -0.02336 -0.04147 -0.06479 2.78847 D211 0.75972 -0.00090 -0.03752 -0.06822 -0.10579 0.65393 D212 0.75429 0.00065 -0.02444 -0.03881 -0.06318 0.69110 D213 -1.33925 0.00134 -0.03860 -0.06556 -0.10419 -1.44344 Item Value Threshold Converged? Maximum Force 0.010772 0.002500 NO RMS Force 0.001562 0.001667 YES Maximum Displacement 1.009016 0.010000 NO RMS Displacement 0.191091 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869011 1.364782 0.071661 2 6 0 -0.483652 0.660752 0.110608 3 8 0 1.814312 0.438943 -0.475897 4 6 0 0.888615 2.635518 -0.796333 5 6 0 -1.624229 1.649959 0.415578 6 8 0 -0.443215 -0.337527 1.113822 7 6 0 2.706156 -0.165656 0.399327 8 6 0 -0.241734 3.572340 -0.355970 9 7 0 2.175799 3.340864 -0.787179 10 8 0 -2.916788 1.002635 0.440837 11 6 0 -1.617558 2.924830 -0.459710 12 8 0 3.832338 0.727799 0.479626 13 6 0 3.124573 -1.533350 -0.195552 14 6 0 -3.362519 0.391424 -0.739023 15 7 0 -2.645587 3.904341 -0.110533 16 6 0 5.121445 0.182150 0.716772 17 6 0 4.285359 -1.284840 -1.177089 18 8 0 2.052367 -2.196262 -0.810319 19 8 0 -2.829261 -0.911548 -0.914149 20 6 0 -4.887339 0.288897 -0.695653 21 6 0 5.520081 -0.862307 -0.375461 22 6 0 5.306565 -0.348730 2.138912 23 7 0 4.445875 -2.447709 -2.047698 24 6 0 -3.093137 -1.807611 0.183055 25 6 0 -5.300755 -0.656240 0.428907 26 8 0 -5.438595 1.583187 -0.556249 27 8 0 6.462645 -0.354584 -1.314523 28 8 0 5.127235 0.730914 3.039453 29 6 0 -4.610931 -2.010600 0.280571 30 6 0 -2.279759 -3.069193 -0.097634 31 8 0 -6.716378 -0.795333 0.365907 32 8 0 -4.979363 -2.787918 1.424947 33 7 0 -0.853928 -2.692238 -0.175094 34 1 0 1.162512 1.638155 1.096302 35 1 0 -0.609571 0.200723 -0.882982 36 1 0 0.697651 2.328823 -1.834617 37 1 0 -1.481855 1.959010 1.459378 38 1 0 -0.445135 -1.222447 0.671013 39 1 0 2.247606 -0.288578 1.388225 40 1 0 -0.073295 3.880297 0.690176 41 1 0 -0.203264 4.478323 -0.969399 42 1 0 2.908931 2.647158 -0.939417 43 1 0 2.346630 3.685233 0.159736 44 1 0 -1.742620 2.636780 -1.514607 45 1 0 3.495433 -2.158572 0.640194 46 1 0 -3.027198 0.930166 -1.633664 47 1 0 -2.353743 4.491873 0.659526 48 1 0 -3.508511 3.426726 0.135334 49 1 0 5.786533 1.045980 0.606546 50 1 0 3.999000 -0.443296 -1.816631 51 1 0 2.445048 -2.561123 -1.630270 52 1 0 -5.209000 -0.165717 -1.646124 53 1 0 5.931572 -1.764639 0.114922 54 1 0 4.594866 -1.166279 2.338114 55 1 0 6.321744 -0.777743 2.217562 56 1 0 5.007016 -2.197660 -2.857111 57 1 0 4.937679 -3.200306 -1.567270 58 1 0 -2.722980 -1.350545 1.106628 59 1 0 -4.999901 -0.210032 1.388846 60 1 0 -6.384851 1.461316 -0.380810 61 1 0 7.274257 -0.119226 -0.839083 62 1 0 5.037651 0.368158 3.932922 63 1 0 -4.962612 -2.485007 -0.647524 64 1 0 -2.423203 -3.762770 0.736465 65 1 0 -2.644273 -3.559454 -1.016272 66 1 0 -6.955380 -1.360759 1.122125 67 1 0 -5.065396 -3.713317 1.155308 68 1 0 -0.652102 -2.338439 -1.107274 69 1 0 -0.227883 -3.464832 0.041836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2232506 0.0668620 0.0575811 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4080.5750324857 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92526812 A.U. after 13 cycles Convg = 0.1635D-08 -V/T = 2.0087 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016404337 RMS 0.002468961 Step number 67 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.29D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00014 0.00152 0.00283 0.00325 0.00353 Eigenvalues --- 0.00461 0.00530 0.00563 0.00649 0.00701 Eigenvalues --- 0.00756 0.00777 0.00906 0.00977 0.01093 Eigenvalues --- 0.01174 0.01282 0.01299 0.01355 0.01417 Eigenvalues --- 0.01546 0.01620 0.01838 0.02051 0.02274 Eigenvalues --- 0.02826 0.02889 0.03059 0.03203 0.03429 Eigenvalues --- 0.03692 0.03836 0.04047 0.04111 0.04136 Eigenvalues --- 0.04168 0.04328 0.04379 0.04432 0.04536 Eigenvalues --- 0.04650 0.04712 0.04772 0.04791 0.04863 Eigenvalues --- 0.04890 0.05006 0.05009 0.05050 0.05153 Eigenvalues --- 0.05214 0.05254 0.05263 0.05369 0.05427 Eigenvalues --- 0.05487 0.05651 0.05739 0.05767 0.05844 Eigenvalues --- 0.05898 0.05952 0.06118 0.06380 0.06448 Eigenvalues --- 0.06585 0.06696 0.06782 0.06804 0.06988 Eigenvalues --- 0.07111 0.07282 0.07524 0.07786 0.08265 Eigenvalues --- 0.08320 0.08516 0.08837 0.08961 0.09086 Eigenvalues --- 0.09433 0.09932 0.10348 0.10535 0.11135 Eigenvalues --- 0.11453 0.11757 0.12310 0.12697 0.12842 Eigenvalues --- 0.13703 0.14151 0.14815 0.15600 0.15834 Eigenvalues --- 0.15950 0.16006 0.16016 0.16031 0.16058 Eigenvalues --- 0.16108 0.16122 0.16157 0.16342 0.16349 Eigenvalues --- 0.16416 0.16523 0.16748 0.16889 0.17426 Eigenvalues --- 0.17508 0.17830 0.18282 0.18454 0.18925 Eigenvalues --- 0.19487 0.19575 0.19870 0.20414 0.20721 Eigenvalues --- 0.21047 0.21705 0.21872 0.22426 0.23780 Eigenvalues --- 0.25342 0.25749 0.26132 0.26428 0.26720 Eigenvalues --- 0.26936 0.27131 0.27270 0.27452 0.27592 Eigenvalues --- 0.27999 0.28293 0.28855 0.29176 0.29597 Eigenvalues --- 0.31262 0.32625 0.33214 0.34054 0.34161 Eigenvalues --- 0.34184 0.34282 0.34288 0.34319 0.34340 Eigenvalues --- 0.34375 0.34404 0.34418 0.34429 0.34472 Eigenvalues --- 0.34531 0.34564 0.34600 0.34693 0.34749 Eigenvalues --- 0.34882 0.35223 0.35297 0.35437 0.35745 Eigenvalues --- 0.36169 0.36470 0.36872 0.37687 0.38142 Eigenvalues --- 0.38387 0.38936 0.39890 0.40420 0.41163 Eigenvalues --- 0.41309 0.41696 0.41922 0.42698 0.43342 Eigenvalues --- 0.43910 0.43978 0.44042 0.44061 0.44118 Eigenvalues --- 0.44257 0.44345 0.44559 0.45335 0.48090 Eigenvalues --- 0.50543 0.51352 0.51455 0.51479 0.51586 Eigenvalues --- 0.51887 0.53315 0.54219 0.70765 1.97146 Eigenvalues --- 3.419291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.523 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06541173 RMS(Int)= 0.00138793 Iteration 2 RMS(Cart)= 0.00233375 RMS(Int)= 0.00004673 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00004665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004665 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88260 0.00695 0.00000 0.00491 0.00490 2.88750 R2 2.70607 0.00490 0.00000 -0.00139 -0.00139 2.70467 R3 2.90832 -0.00034 0.00000 0.00443 0.00454 2.91286 R4 2.07936 -0.00047 0.00000 0.00040 0.00040 2.07975 R5 2.91070 -0.00333 0.00000 -0.00152 -0.00155 2.90915 R6 2.67557 0.00074 0.00000 0.00251 0.00251 2.67808 R7 2.08274 -0.00300 0.00000 -0.00366 -0.00366 2.07907 R8 2.62321 -0.00050 0.00000 0.00061 0.00061 2.62382 R9 2.89643 0.00047 0.00000 0.00023 0.00025 2.89668 R10 2.77374 -0.00070 0.00000 -0.00145 -0.00145 2.77230 R11 2.07746 0.00016 0.00000 -0.00006 -0.00006 2.07740 R12 2.73219 0.00116 0.00000 -0.01008 -0.01008 2.72211 R13 2.92234 -0.00166 0.00000 -0.00159 -0.00170 2.92064 R14 2.07466 -0.00015 0.00000 0.00084 0.00084 2.07550 R15 1.86994 0.00299 0.00000 -0.00312 -0.00312 1.86682 R16 2.72081 0.00042 0.00000 0.00226 0.00226 2.72307 R17 2.92727 0.00369 0.00000 0.00089 0.00089 2.92816 R18 2.07293 -0.00043 0.00000 -0.00102 -0.00102 2.07192 R19 2.88016 0.00716 0.00000 0.00109 0.00111 2.88127 R20 2.08524 -0.00003 0.00000 -0.00067 -0.00067 2.08457 R21 2.06887 0.00012 0.00000 0.00024 0.00024 2.06911 R22 1.92890 0.00033 0.00000 -0.00041 -0.00041 1.92849 R23 1.93124 0.00013 0.00000 -0.00047 -0.00047 1.93078 R24 2.64853 0.00297 0.00000 -0.00335 -0.00335 2.64518 R25 2.76327 -0.00173 0.00000 0.00568 0.00568 2.76895 R26 2.07992 -0.00014 0.00000 0.00269 0.00269 2.08261 R27 2.68299 0.00143 0.00000 -0.00079 -0.00079 2.68220 R28 2.91079 -0.00130 0.00000 -0.00152 -0.00153 2.90926 R29 2.65035 0.00406 0.00000 -0.00069 -0.00069 2.64966 R30 2.09317 -0.00066 0.00000 0.00048 0.00048 2.09365 R31 2.68099 0.00902 0.00000 0.00459 0.00459 2.68558 R32 2.88916 0.00357 0.00000 0.00154 0.00153 2.89069 R33 2.07273 -0.00141 0.00000 -0.00123 -0.00123 2.07150 R34 1.91167 0.00431 0.00000 0.00278 0.00278 1.91445 R35 1.92084 0.00181 0.00000 -0.00232 -0.00232 1.91852 R36 2.95352 -0.00082 0.00000 0.00112 0.00112 2.95464 R37 2.88985 0.00133 0.00000 0.00149 0.00149 2.89134 R38 2.07069 0.00027 0.00000 0.00000 0.00000 2.07069 R39 2.89423 -0.00043 0.00000 -0.00013 -0.00013 2.89410 R40 2.76184 0.00173 0.00000 0.00102 0.00102 2.76286 R41 2.06941 -0.00008 0.00000 -0.00035 -0.00035 2.06906 R42 1.85120 0.00141 0.00000 0.00065 0.00065 1.85185 R43 2.72305 -0.00038 0.00000 -0.00451 -0.00450 2.71855 R44 2.88382 0.00097 0.00000 0.00259 0.00259 2.88640 R45 2.67148 0.00057 0.00000 0.00267 0.00267 2.67414 R46 2.08173 0.00038 0.00000 -0.00048 -0.00048 2.08126 R47 2.69115 0.00038 0.00000 -0.00053 -0.00053 2.69062 R48 2.09069 -0.00005 0.00000 -0.00018 -0.00018 2.09051 R49 2.67833 -0.00067 0.00000 -0.00016 -0.00016 2.67816 R50 2.08263 -0.00042 0.00000 0.00032 0.00032 2.08296 R51 2.08798 -0.00011 0.00000 0.00013 0.00013 2.08811 R52 1.92024 0.00086 0.00000 0.00079 0.00079 1.92103 R53 1.92630 0.00072 0.00000 0.00059 0.00059 1.92689 R54 2.89961 -0.00023 0.00000 0.00238 0.00239 2.90201 R55 2.88575 0.00317 0.00000 -0.00089 -0.00089 2.88487 R56 2.06915 -0.00040 0.00000 0.00078 0.00078 2.06993 R57 2.88587 0.00172 0.00000 0.00207 0.00208 2.88795 R58 2.69066 0.00196 0.00000 0.00222 0.00222 2.69287 R59 2.07964 -0.00081 0.00000 -0.00091 -0.00091 2.07873 R60 1.83316 0.00145 0.00000 0.00124 0.00124 1.83440 R61 1.83231 0.00016 0.00000 0.00007 0.00007 1.83237 R62 1.83011 0.00014 0.00000 0.00012 0.00012 1.83024 R63 2.70539 0.00214 0.00000 0.00107 0.00107 2.70645 R64 2.07879 0.00022 0.00000 -0.00048 -0.00048 2.07831 R65 2.79085 -0.00301 0.00000 0.00069 0.00069 2.79154 R66 2.06780 0.00062 0.00000 0.00008 0.00008 2.06788 R67 2.08481 -0.00082 0.00000 -0.00056 -0.00056 2.08425 R68 1.84061 -0.00271 0.00000 -0.00145 -0.00145 1.83916 R69 1.82872 -0.00005 0.00000 -0.00019 -0.00019 1.82852 R70 1.92239 -0.00161 0.00000 0.00092 0.00092 1.92331 R71 1.92334 -0.00262 0.00000 0.00156 0.00156 1.92490 A1 1.87207 0.00305 0.00000 0.00622 0.00629 1.87836 A2 1.98972 -0.00107 0.00000 0.00306 0.00292 1.99264 A3 1.90437 -0.00084 0.00000 -0.00590 -0.00588 1.89849 A4 1.88575 -0.00108 0.00000 -0.00798 -0.00797 1.87778 A5 1.91837 -0.00101 0.00000 0.00335 0.00333 1.92170 A6 1.89300 0.00092 0.00000 0.00140 0.00147 1.89447 A7 1.94474 0.00231 0.00000 -0.01387 -0.01405 1.93069 A8 1.89461 0.00163 0.00000 0.00062 0.00075 1.89536 A9 1.84516 0.00030 0.00000 0.00954 0.00951 1.85468 A10 1.91099 -0.00465 0.00000 0.00365 0.00365 1.91465 A11 1.94116 -0.00201 0.00000 0.00060 0.00070 1.94187 A12 1.92596 0.00276 0.00000 -0.00050 -0.00055 1.92540 A13 2.05401 -0.00202 0.00000 0.00207 0.00207 2.05608 A14 1.91053 -0.00066 0.00000 0.01069 0.01062 1.92115 A15 1.98715 0.00087 0.00000 -0.00159 -0.00161 1.98555 A16 1.87560 -0.00024 0.00000 -0.00690 -0.00688 1.86872 A17 1.92967 -0.00016 0.00000 0.00045 0.00049 1.93016 A18 1.88995 0.00067 0.00000 -0.00319 -0.00317 1.88677 A19 1.86741 -0.00045 0.00000 -0.00019 -0.00022 1.86719 A20 1.95835 0.00678 0.00000 0.02185 0.02194 1.98029 A21 1.99784 -0.00082 0.00000 -0.00735 -0.00767 1.99017 A22 1.84731 -0.00131 0.00000 -0.00072 -0.00067 1.84665 A23 1.96367 -0.00543 0.00000 -0.00731 -0.00711 1.95656 A24 1.79811 -0.00095 0.00000 -0.00285 -0.00296 1.79515 A25 1.88126 0.00177 0.00000 -0.00406 -0.00409 1.87718 A26 1.88957 0.00365 0.00000 -0.00158 -0.00158 1.88799 A27 1.84151 0.00130 0.00000 -0.00110 -0.00110 1.84042 A28 1.89227 0.00304 0.00000 0.00273 0.00272 1.89499 A29 1.92691 -0.00203 0.00000 -0.00127 -0.00127 1.92564 A30 1.93696 -0.00276 0.00000 -0.00413 -0.00415 1.93281 A31 1.92435 -0.00064 0.00000 0.00419 0.00420 1.92855 A32 1.93925 0.00112 0.00000 -0.00049 -0.00048 1.93877 A33 1.96763 0.00026 0.00000 -0.01285 -0.01296 1.95467 A34 1.90751 -0.00109 0.00000 0.00670 0.00669 1.91421 A35 1.89537 0.00148 0.00000 -0.00090 -0.00083 1.89454 A36 1.89747 0.00057 0.00000 0.00542 0.00548 1.90294 A37 1.92320 -0.00089 0.00000 0.00246 0.00244 1.92564 A38 1.87014 -0.00037 0.00000 -0.00017 -0.00020 1.86994 A39 1.87795 0.00015 0.00000 0.00067 0.00067 1.87862 A40 1.89051 0.00036 0.00000 0.00203 0.00202 1.89253 A41 1.82053 0.00014 0.00000 0.00250 0.00250 1.82302 A42 2.05428 0.01640 0.00000 0.01087 0.01087 2.06514 A43 1.89189 0.00087 0.00000 -0.00319 -0.00343 1.88846 A44 1.99768 -0.00288 0.00000 -0.00903 -0.00892 1.98876 A45 1.90311 0.00056 0.00000 -0.00683 -0.00689 1.89622 A46 1.91113 0.00325 0.00000 0.02278 0.02286 1.93398 A47 1.85354 0.00027 0.00000 0.00087 0.00093 1.85447 A48 1.90106 -0.00184 0.00000 -0.00396 -0.00415 1.89691 A49 2.07262 0.00134 0.00000 -0.00207 -0.00208 2.07054 A50 1.88160 0.00166 0.00000 0.00084 0.00081 1.88241 A51 1.95969 0.00103 0.00000 -0.00206 -0.00206 1.95762 A52 1.87450 -0.00024 0.00000 -0.00165 -0.00164 1.87285 A53 1.95310 -0.00244 0.00000 0.00440 0.00441 1.95752 A54 1.89605 -0.00052 0.00000 -0.00402 -0.00402 1.89203 A55 1.89642 0.00052 0.00000 0.00212 0.00212 1.89853 A56 1.96589 0.01423 0.00000 -0.00244 -0.00240 1.96349 A57 1.89922 -0.01135 0.00000 -0.01017 -0.01018 1.88903 A58 1.95542 0.00006 0.00000 -0.00164 -0.00168 1.95374 A59 1.89314 -0.00385 0.00000 0.00531 0.00522 1.89835 A60 1.80854 0.00063 0.00000 0.01127 0.01127 1.81981 A61 1.94011 0.00101 0.00000 -0.00114 -0.00117 1.93894 A62 1.94765 -0.00363 0.00000 0.00621 0.00606 1.95371 A63 1.91755 0.00200 0.00000 0.02046 0.02030 1.93786 A64 1.91101 -0.00108 0.00000 0.00599 0.00571 1.91672 A65 1.95162 0.00081 0.00000 0.00031 0.00032 1.95194 A66 1.98085 -0.00087 0.00000 -0.00273 -0.00273 1.97813 A67 1.80424 0.00028 0.00000 0.00116 0.00116 1.80539 A68 1.96820 -0.00032 0.00000 0.00235 0.00234 1.97054 A69 1.87728 0.00023 0.00000 -0.00121 -0.00120 1.87608 A70 1.86894 -0.00005 0.00000 0.00003 0.00003 1.86897 A71 1.89497 -0.00031 0.00000 -0.00790 -0.00791 1.88705 A72 1.91133 0.00028 0.00000 -0.00276 -0.00275 1.90858 A73 1.87451 0.00020 0.00000 0.00490 0.00491 1.87942 A74 2.02947 -0.00049 0.00000 0.00215 0.00212 2.03159 A75 1.88019 0.00056 0.00000 0.00398 0.00400 1.88418 A76 1.86740 -0.00018 0.00000 0.00031 0.00031 1.86771 A77 1.80955 -0.00016 0.00000 0.00054 0.00054 1.81008 A78 1.99137 0.00142 0.00000 0.00065 0.00060 1.99197 A79 1.90988 0.00168 0.00000 0.00640 0.00633 1.91621 A80 1.90743 -0.00093 0.00000 0.00142 0.00147 1.90890 A81 1.86964 0.00075 0.00000 0.00025 0.00026 1.86990 A82 1.97004 -0.00096 0.00000 -0.00974 -0.00972 1.96033 A83 1.87666 -0.00101 0.00000 0.00018 0.00018 1.87684 A84 1.92735 0.00058 0.00000 0.00201 0.00198 1.92933 A85 1.92252 0.00015 0.00000 0.00036 0.00035 1.92287 A86 1.97293 0.00074 0.00000 -0.00098 -0.00097 1.97196 A87 1.90725 -0.00053 0.00000 -0.00031 -0.00031 1.90694 A88 1.86169 -0.00045 0.00000 0.00270 0.00270 1.86439 A89 1.88267 0.00017 0.00000 -0.00148 -0.00148 1.88119 A90 1.91440 -0.00010 0.00000 -0.00029 -0.00029 1.91412 A91 1.88717 0.00000 0.00000 -0.00141 -0.00141 1.88577 A92 1.92564 0.00035 0.00000 0.00183 0.00183 1.92747 A93 1.88832 -0.00000 0.00000 0.00120 0.00120 1.88952 A94 1.94823 -0.00024 0.00000 -0.00285 -0.00285 1.94538 A95 1.94636 -0.00007 0.00000 0.00035 0.00035 1.94671 A96 1.86757 -0.00003 0.00000 0.00106 0.00106 1.86862 A97 1.91703 0.00041 0.00000 0.00365 0.00365 1.92068 A98 1.93872 -0.00081 0.00000 -0.00125 -0.00125 1.93747 A99 1.86572 -0.00009 0.00000 -0.00018 -0.00018 1.86554 A100 1.88788 0.00080 0.00000 0.00035 0.00032 1.88820 A101 1.85067 0.00335 0.00000 0.00124 0.00125 1.85193 A102 1.89734 -0.00149 0.00000 0.00314 0.00315 1.90049 A103 2.01447 -0.00754 0.00000 -0.00008 -0.00006 2.01441 A104 1.91348 0.00162 0.00000 -0.00367 -0.00367 1.90981 A105 1.89635 0.00343 0.00000 -0.00053 -0.00054 1.89581 A106 1.93405 -0.00186 0.00000 0.00265 0.00260 1.93664 A107 1.87260 0.00043 0.00000 -0.00142 -0.00141 1.87119 A108 1.89401 0.00058 0.00000 -0.00011 -0.00011 1.89390 A109 1.93710 -0.00016 0.00000 0.00464 0.00466 1.94177 A110 1.89740 0.00160 0.00000 -0.00433 -0.00432 1.89308 A111 1.92838 -0.00062 0.00000 -0.00145 -0.00145 1.92693 A112 1.85791 -0.00135 0.00000 -0.00665 -0.00665 1.85126 A113 1.89359 -0.00001 0.00000 0.00025 0.00025 1.89384 A114 1.88869 0.00001 0.00000 -0.00009 -0.00009 1.88860 A115 1.91311 0.00235 0.00000 -0.00586 -0.00590 1.90721 A116 1.95756 -0.00015 0.00000 0.00361 0.00363 1.96119 A117 1.89617 -0.00007 0.00000 0.00274 0.00274 1.89891 A118 1.86256 0.00014 0.00000 0.00014 0.00016 1.86271 A119 1.89654 -0.00208 0.00000 -0.00051 -0.00049 1.89604 A120 1.93689 -0.00021 0.00000 -0.00043 -0.00045 1.93644 A121 1.88916 0.01478 0.00000 0.00549 0.00549 1.89465 A122 1.88990 -0.00317 0.00000 -0.00208 -0.00209 1.88781 A123 1.92218 -0.00500 0.00000 -0.00389 -0.00390 1.91827 A124 1.90533 -0.00342 0.00000 -0.00175 -0.00175 1.90358 A125 1.97006 -0.00538 0.00000 0.00185 0.00185 1.97191 A126 1.88571 0.00206 0.00000 0.00018 0.00017 1.88588 A127 1.84037 0.00115 0.00000 0.00291 0.00291 1.84328 A128 1.89586 -0.00063 0.00000 -0.00153 -0.00153 1.89433 A129 1.90538 0.00624 0.00000 0.00173 0.00170 1.90708 A130 1.97026 0.00075 0.00000 -0.00753 -0.00755 1.96270 A131 1.91482 -0.00566 0.00000 -0.01190 -0.01195 1.90287 D1 -2.94229 -0.00048 0.00000 0.00175 0.00177 -2.94052 D2 1.23516 0.00278 0.00000 0.00545 0.00544 1.24059 D3 -0.83120 -0.00142 0.00000 0.00064 0.00058 -0.83062 D4 -0.85544 -0.00039 0.00000 -0.00211 -0.00209 -0.85753 D5 -2.96118 0.00288 0.00000 0.00159 0.00158 -2.95960 D6 1.25565 -0.00133 0.00000 -0.00322 -0.00328 1.25237 D7 1.26355 -0.00055 0.00000 -0.00255 -0.00254 1.26101 D8 -0.84219 0.00271 0.00000 0.00115 0.00113 -0.84106 D9 -2.90854 -0.00149 0.00000 -0.00366 -0.00373 -2.91227 D10 -1.82753 0.00109 0.00000 0.02690 0.02683 -1.80071 D11 2.30341 0.00120 0.00000 0.02420 0.02427 2.32768 D12 0.24077 0.00130 0.00000 0.02529 0.02530 0.26607 D13 0.93025 -0.00074 0.00000 -0.01254 -0.01260 0.91765 D14 3.09978 -0.00084 0.00000 -0.00480 -0.00483 3.09496 D15 -1.11861 -0.00104 0.00000 -0.01062 -0.01062 -1.12923 D16 3.00935 0.00169 0.00000 -0.00834 -0.00839 3.00097 D17 -1.10430 0.00159 0.00000 -0.00060 -0.00062 -1.10491 D18 0.96050 0.00138 0.00000 -0.00641 -0.00641 0.95409 D19 -1.19503 0.00039 0.00000 -0.00805 -0.00808 -1.20311 D20 0.97450 0.00029 0.00000 -0.00031 -0.00031 0.97419 D21 3.03930 0.00009 0.00000 -0.00613 -0.00611 3.03319 D22 3.12965 -0.00240 0.00000 0.03716 0.03704 -3.11649 D23 0.86427 -0.00023 0.00000 0.03391 0.03375 0.89802 D24 -1.20495 -0.00108 0.00000 0.04362 0.04356 -1.16139 D25 -1.05743 -0.00196 0.00000 0.03151 0.03146 -1.02597 D26 2.96037 0.00021 0.00000 0.02826 0.02816 2.98854 D27 0.89116 -0.00063 0.00000 0.03797 0.03798 0.92913 D28 1.07569 -0.00297 0.00000 0.03376 0.03373 1.10942 D29 -1.18970 -0.00080 0.00000 0.03051 0.03044 -1.15926 D30 3.02427 -0.00165 0.00000 0.04022 0.04025 3.06452 D31 -1.91444 -0.00250 0.00000 -0.06326 -0.06331 -1.97776 D32 2.24225 -0.00350 0.00000 -0.04888 -0.04880 2.19345 D33 0.10006 0.00030 0.00000 -0.05174 -0.05177 0.04830 D34 -1.53512 0.00166 0.00000 -0.03055 -0.03056 -1.56567 D35 2.67199 0.00266 0.00000 -0.02650 -0.02649 2.64550 D36 0.54388 0.00058 0.00000 -0.02687 -0.02687 0.51701 D37 -1.02326 0.00047 0.00000 0.01342 0.01346 -1.00980 D38 1.08892 0.00060 0.00000 0.01649 0.01648 1.10540 D39 3.12361 0.00038 0.00000 0.01947 0.01947 -3.14010 D40 3.05719 -0.00005 0.00000 0.00740 0.00742 3.06460 D41 -1.11382 0.00008 0.00000 0.01047 0.01043 -1.10339 D42 0.92087 -0.00014 0.00000 0.01345 0.01343 0.93430 D43 1.01656 0.00019 0.00000 0.00925 0.00927 1.02583 D44 3.12874 0.00032 0.00000 0.01232 0.01228 3.14103 D45 -1.11975 0.00010 0.00000 0.01530 0.01528 -1.10447 D46 0.82716 0.00035 0.00000 -0.00492 -0.00489 0.82226 D47 -1.13141 -0.00006 0.00000 -0.00911 -0.00909 -1.14050 D48 2.98636 -0.00001 0.00000 0.00840 0.00837 2.99473 D49 1.02779 -0.00042 0.00000 0.00421 0.00418 1.03197 D50 -1.24233 0.00044 0.00000 0.00471 0.00471 -1.23762 D51 3.08229 0.00004 0.00000 0.00052 0.00052 3.08281 D52 -1.07920 -0.00671 0.00000 -0.02992 -0.02981 -1.10901 D53 1.20370 -0.00663 0.00000 -0.02716 -0.02725 1.17645 D54 -3.05833 -0.00758 0.00000 -0.03690 -0.03691 -3.09524 D55 -0.93502 0.00128 0.00000 -0.04754 -0.04756 -0.98258 D56 -3.07358 -0.00161 0.00000 -0.06844 -0.06843 3.14118 D57 1.07565 0.00236 0.00000 -0.05185 -0.05191 1.02374 D58 3.08541 -0.00260 0.00000 -0.06522 -0.06523 3.02018 D59 0.94686 -0.00549 0.00000 -0.08613 -0.08610 0.86076 D60 -1.18710 -0.00151 0.00000 -0.06954 -0.06958 -1.25668 D61 1.11490 0.00035 0.00000 -0.05560 -0.05566 1.05924 D62 -1.02366 -0.00254 0.00000 -0.07650 -0.07652 -1.10018 D63 3.12557 0.00144 0.00000 -0.05991 -0.06000 3.06557 D64 -2.60815 -0.00133 0.00000 0.00688 0.00687 -2.60129 D65 -0.56206 0.00162 0.00000 0.00738 0.00736 -0.55469 D66 1.59434 0.00067 0.00000 0.00682 0.00681 1.60115 D67 1.47711 0.00049 0.00000 -0.01652 -0.01652 1.46059 D68 -0.68214 0.00172 0.00000 -0.02132 -0.02132 -0.70345 D69 -2.76583 0.00062 0.00000 -0.02164 -0.02165 -2.78748 D70 -0.53770 -0.00132 0.00000 -0.01450 -0.01450 -0.55220 D71 -2.69695 -0.00010 0.00000 -0.01930 -0.01929 -2.71624 D72 1.50254 -0.00120 0.00000 -0.01963 -0.01963 1.48291 D73 -2.68553 0.00067 0.00000 -0.01661 -0.01661 -2.70214 D74 1.43841 0.00189 0.00000 -0.02141 -0.02141 1.41700 D75 -0.64529 0.00079 0.00000 -0.02173 -0.02174 -0.66703 D76 1.01727 -0.00033 0.00000 0.01504 0.01487 1.03214 D77 -3.07558 -0.00120 0.00000 0.01667 0.01658 -3.05900 D78 -1.02551 -0.00155 0.00000 0.02413 0.02409 -1.00142 D79 -1.10063 0.00049 0.00000 0.01117 0.01109 -1.08954 D80 1.08971 -0.00038 0.00000 0.01279 0.01279 1.10251 D81 3.13978 -0.00074 0.00000 0.02026 0.02031 -3.12310 D82 3.13787 0.00111 0.00000 0.00680 0.00669 -3.13862 D83 -0.95497 0.00024 0.00000 0.00842 0.00840 -0.94657 D84 1.09509 -0.00011 0.00000 0.01589 0.01591 1.11101 D85 1.44082 0.00618 0.00000 -0.01007 -0.01006 1.43076 D86 -2.74252 0.00268 0.00000 -0.01190 -0.01192 -2.75444 D87 -0.59013 -0.00403 0.00000 -0.02166 -0.02165 -0.61178 D88 1.44859 -0.00098 0.00000 -0.09688 -0.09692 1.35167 D89 -0.67445 0.00143 0.00000 -0.12268 -0.12286 -0.79731 D90 -0.67949 -0.00256 0.00000 -0.10363 -0.10345 -0.78294 D91 -2.80253 -0.00014 0.00000 -0.12942 -0.12938 -2.93191 D92 -2.69952 -0.00364 0.00000 -0.11501 -0.11494 -2.81446 D93 1.46063 -0.00123 0.00000 -0.14081 -0.14088 1.31975 D94 1.00990 -0.00081 0.00000 0.00175 0.00172 1.01162 D95 -1.24067 -0.00032 0.00000 0.00056 0.00055 -1.24012 D96 3.02436 -0.00002 0.00000 0.00112 0.00110 3.02546 D97 1.20331 0.00088 0.00000 0.01161 0.01160 1.21491 D98 -2.84719 0.00022 0.00000 0.00680 0.00681 -2.84038 D99 -0.82523 0.00027 0.00000 0.00841 0.00841 -0.81682 D100 -2.91664 0.00175 0.00000 0.01248 0.01247 -2.90417 D101 -0.68395 0.00109 0.00000 0.00767 0.00769 -0.67627 D102 1.33800 0.00114 0.00000 0.00928 0.00929 1.34729 D103 -0.82286 0.00054 0.00000 0.01520 0.01519 -0.80767 D104 1.40982 -0.00011 0.00000 0.01039 0.01041 1.42023 D105 -2.85141 -0.00006 0.00000 0.01201 0.01201 -2.83940 D106 2.40980 0.00088 0.00000 -0.00279 -0.00280 2.40700 D107 0.29101 -0.00026 0.00000 -0.00558 -0.00556 0.28545 D108 -1.80255 0.00155 0.00000 -0.00471 -0.00471 -1.80727 D109 0.98084 -0.00654 0.00000 0.00240 0.00241 0.98325 D110 -1.12250 0.00131 0.00000 0.01310 0.01316 -1.10934 D111 3.09773 0.00158 0.00000 0.00627 0.00626 3.10399 D112 -1.14170 -0.00628 0.00000 -0.01653 -0.01652 -1.15822 D113 1.02365 -0.00699 0.00000 -0.02353 -0.02351 1.00014 D114 3.11201 -0.00637 0.00000 -0.02020 -0.02018 3.09183 D115 1.00253 0.00173 0.00000 -0.02250 -0.02252 0.98001 D116 -3.11531 0.00103 0.00000 -0.02950 -0.02951 3.13837 D117 -1.02694 0.00164 0.00000 -0.02617 -0.02617 -1.05312 D118 2.97997 0.00084 0.00000 -0.00663 -0.00665 2.97332 D119 -1.13787 0.00014 0.00000 -0.01363 -0.01364 -1.15151 D120 0.95050 0.00075 0.00000 -0.01030 -0.01030 0.94019 D121 -0.26355 0.00054 0.00000 -0.00352 -0.00351 -0.26706 D122 1.81713 0.00056 0.00000 -0.00048 -0.00047 1.81666 D123 -2.32887 0.00056 0.00000 -0.00174 -0.00173 -2.33060 D124 1.99366 -0.00023 0.00000 -0.00500 -0.00500 1.98866 D125 -2.20884 -0.00021 0.00000 -0.00196 -0.00196 -2.21080 D126 -0.07166 -0.00022 0.00000 -0.00322 -0.00322 -0.07488 D127 -2.23286 -0.00034 0.00000 -0.00437 -0.00437 -2.23724 D128 -0.15218 -0.00032 0.00000 -0.00133 -0.00133 -0.15352 D129 1.98500 -0.00032 0.00000 -0.00259 -0.00259 1.98241 D130 -1.06072 0.00012 0.00000 0.00468 0.00468 -1.05604 D131 1.07440 0.00004 0.00000 0.00139 0.00139 1.07579 D132 3.11201 0.00021 0.00000 0.00438 0.00438 3.11639 D133 2.98039 0.00004 0.00000 0.00456 0.00456 2.98495 D134 -1.16768 -0.00004 0.00000 0.00127 0.00127 -1.16641 D135 0.86993 0.00013 0.00000 0.00426 0.00426 0.87419 D136 0.91883 -0.00002 0.00000 0.00467 0.00467 0.92350 D137 3.05394 -0.00010 0.00000 0.00138 0.00138 3.05533 D138 -1.19163 0.00006 0.00000 0.00437 0.00437 -1.18726 D139 -0.76905 0.00033 0.00000 -0.00089 -0.00086 -0.76992 D140 -2.91630 -0.00038 0.00000 -0.00162 -0.00160 -2.91790 D141 1.31132 -0.00012 0.00000 -0.00194 -0.00193 1.30940 D142 -2.93289 0.00058 0.00000 0.00770 0.00772 -2.92517 D143 1.20305 -0.00013 0.00000 0.00697 0.00698 1.21002 D144 -0.85251 0.00013 0.00000 0.00665 0.00665 -0.84586 D145 1.25583 0.00070 0.00000 0.00288 0.00289 1.25872 D146 -0.89142 -0.00000 0.00000 0.00215 0.00215 -0.88927 D147 -2.94698 0.00026 0.00000 0.00183 0.00182 -2.94516 D148 2.85349 0.00060 0.00000 -0.00447 -0.00446 2.84903 D149 -1.36933 0.00024 0.00000 -0.00316 -0.00316 -1.37249 D150 -1.27431 0.00004 0.00000 -0.01575 -0.01576 -1.29007 D151 0.78605 -0.00031 0.00000 -0.01445 -0.01445 0.77159 D152 0.82702 0.00031 0.00000 -0.00900 -0.00900 0.81803 D153 2.88738 -0.00004 0.00000 -0.00770 -0.00769 2.87969 D154 1.11029 -0.00227 0.00000 0.00740 0.00737 1.11766 D155 -3.00241 -0.00884 0.00000 0.00824 0.00823 -2.99418 D156 -0.96631 -0.00382 0.00000 0.00982 0.00981 -0.95650 D157 -0.95110 -0.00296 0.00000 0.01283 0.01285 -0.93825 D158 -3.06833 -0.00193 0.00000 0.00647 0.00648 -3.06186 D159 1.13097 -0.00175 0.00000 0.00904 0.00904 1.14001 D160 -3.07926 -0.00233 0.00000 0.01303 0.01306 -3.06621 D161 1.08669 -0.00130 0.00000 0.00667 0.00669 1.09337 D162 -0.99720 -0.00112 0.00000 0.00924 0.00925 -0.98795 D163 1.07392 -0.00174 0.00000 0.01658 0.01659 1.09051 D164 -1.04331 -0.00071 0.00000 0.01022 0.01021 -1.03310 D165 -3.12720 -0.00053 0.00000 0.01279 0.01278 -3.11442 D166 -2.97619 0.00015 0.00000 -0.00946 -0.00944 -2.98562 D167 -0.84664 0.00099 0.00000 -0.00685 -0.00687 -0.85351 D168 1.25459 -0.00055 0.00000 -0.01181 -0.01181 1.24278 D169 1.07453 -0.00007 0.00000 -0.00031 -0.00031 1.07422 D170 -3.09320 0.00026 0.00000 0.00138 0.00138 -3.09182 D171 -1.05866 0.00017 0.00000 0.00097 0.00097 -1.05769 D172 2.91437 0.00032 0.00000 0.01559 0.01559 2.92996 D173 0.79315 0.00003 0.00000 0.01603 0.01603 0.80918 D174 -1.29485 0.00028 0.00000 0.01638 0.01638 -1.27847 D175 -0.97876 0.00170 0.00000 -0.01458 -0.01457 -0.99333 D176 -3.04434 0.00009 0.00000 -0.01317 -0.01316 -3.05749 D177 1.09127 0.00050 0.00000 -0.01696 -0.01697 1.07430 D178 -3.04777 0.00161 0.00000 -0.01636 -0.01636 -3.06413 D179 1.16984 -0.00000 0.00000 -0.01495 -0.01495 1.15489 D180 -0.97774 0.00041 0.00000 -0.01875 -0.01876 -0.99650 D181 1.08759 0.00129 0.00000 -0.01267 -0.01268 1.07491 D182 -0.97799 -0.00032 0.00000 -0.01126 -0.01126 -0.98925 D183 -3.12557 0.00010 0.00000 -0.01506 -0.01507 -3.14064 D184 1.04020 -0.00067 0.00000 0.00235 0.00236 1.04255 D185 3.10365 0.00168 0.00000 0.00214 0.00215 3.10580 D186 -1.12109 -0.00055 0.00000 -0.00109 -0.00107 -1.12216 D187 3.12975 -0.00181 0.00000 0.00362 0.00361 3.13336 D188 -1.08998 0.00054 0.00000 0.00342 0.00341 -1.08658 D189 0.96847 -0.00169 0.00000 0.00019 0.00019 0.96865 D190 -0.99656 -0.00237 0.00000 -0.00170 -0.00170 -0.99826 D191 1.06689 -0.00002 0.00000 -0.00190 -0.00191 1.06498 D192 3.12534 -0.00225 0.00000 -0.00513 -0.00513 3.12021 D193 0.94465 -0.00030 0.00000 0.00249 0.00246 0.94711 D194 3.06830 0.00094 0.00000 0.00358 0.00356 3.07186 D195 -1.12516 -0.00035 0.00000 0.00287 0.00285 -1.12231 D196 3.02342 -0.00108 0.00000 0.00545 0.00544 3.02886 D197 -1.13612 0.00016 0.00000 0.00653 0.00654 -1.12958 D198 0.95361 -0.00113 0.00000 0.00582 0.00583 0.95944 D199 -1.13538 -0.00089 0.00000 0.00374 0.00373 -1.13165 D200 0.98827 0.00035 0.00000 0.00483 0.00483 0.99310 D201 3.07800 -0.00094 0.00000 0.00412 0.00412 3.08212 D202 -3.08763 -0.00130 0.00000 0.00055 0.00053 -3.08709 D203 1.08025 0.00080 0.00000 -0.00456 -0.00455 1.07570 D204 -1.02592 -0.00070 0.00000 -0.00122 -0.00122 -1.02714 D205 -1.65782 0.00147 0.00000 -0.01008 -0.01009 -1.66791 D206 2.53011 -0.00141 0.00000 -0.00508 -0.00506 2.52504 D207 0.46664 0.00112 0.00000 -0.00431 -0.00432 0.46232 D208 -1.44112 -0.00005 0.00000 -0.01006 -0.01005 -1.45117 D209 2.70752 0.00220 0.00000 0.00903 0.00901 2.71653 D210 2.78847 -0.00272 0.00000 -0.00970 -0.00969 2.77879 D211 0.65393 -0.00047 0.00000 0.00939 0.00938 0.66330 D212 0.69110 0.00053 0.00000 -0.00991 -0.00989 0.68121 D213 -1.44344 0.00277 0.00000 0.00918 0.00917 -1.43427 Item Value Threshold Converged? Maximum Force 0.016404 0.002500 NO RMS Force 0.002469 0.001667 NO Maximum Displacement 0.566017 0.010000 NO RMS Displacement 0.065630 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880787 1.369999 0.071936 2 6 0 -0.463313 0.643238 0.071564 3 8 0 1.855434 0.478731 -0.479594 4 6 0 0.900549 2.660810 -0.770315 5 6 0 -1.609770 1.623514 0.379179 6 8 0 -0.427214 -0.374195 1.057430 7 6 0 2.724034 -0.155062 0.398860 8 6 0 -0.257201 3.576478 -0.357019 9 7 0 2.175707 3.383990 -0.713961 10 8 0 -2.904876 0.994678 0.426517 11 6 0 -1.610105 2.889597 -0.507231 12 8 0 3.855845 0.728052 0.523570 13 6 0 3.150703 -1.509885 -0.220344 14 6 0 -3.400582 0.406252 -0.742835 15 7 0 -2.702313 3.821106 -0.213332 16 6 0 5.135608 0.163630 0.764857 17 6 0 4.319481 -1.240528 -1.185493 18 8 0 2.082615 -2.162378 -0.852354 19 8 0 -2.881955 -0.899496 -0.956631 20 6 0 -4.923233 0.317966 -0.625875 21 6 0 5.544303 -0.850171 -0.353086 22 6 0 5.288663 -0.410920 2.174631 23 7 0 4.480532 -2.383848 -2.082401 24 6 0 -3.111376 -1.809297 0.133866 25 6 0 -5.300729 -0.658017 0.486762 26 8 0 -5.453098 1.611954 -0.408310 27 8 0 6.506513 -0.320595 -1.259147 28 8 0 5.096254 0.643561 3.101759 29 6 0 -4.626675 -2.013442 0.277028 30 6 0 -2.308274 -3.067100 -0.187818 31 8 0 -6.720466 -0.780062 0.476858 32 8 0 -4.963107 -2.820939 1.411021 33 7 0 -0.882515 -2.697987 -0.302454 34 1 0 1.145371 1.624879 1.109365 35 1 0 -0.574300 0.201142 -0.929768 36 1 0 0.745115 2.365147 -1.817650 37 1 0 -1.456770 1.946315 1.417768 38 1 0 -0.466292 -1.248593 0.599386 39 1 0 2.241734 -0.300910 1.372632 40 1 0 -0.127039 3.888937 0.692874 41 1 0 -0.220512 4.482775 -0.970323 42 1 0 2.923259 2.704283 -0.857530 43 1 0 2.315381 3.718683 0.241229 44 1 0 -1.683779 2.580820 -1.562589 45 1 0 3.519787 -2.148448 0.606388 46 1 0 -3.105450 0.964246 -1.639036 47 1 0 -2.521191 4.365420 0.621685 48 1 0 -3.585287 3.329061 -0.118706 49 1 0 5.810960 1.023499 0.692601 50 1 0 4.046227 -0.381676 -1.807196 51 1 0 2.478410 -2.508283 -1.679401 52 1 0 -5.297931 -0.098690 -1.574019 53 1 0 5.941226 -1.770102 0.115922 54 1 0 4.567007 -1.227982 2.337675 55 1 0 6.299415 -0.848738 2.262249 56 1 0 5.044868 -2.119831 -2.885659 57 1 0 4.968247 -3.148364 -1.616168 58 1 0 -2.714855 -1.366964 1.054152 59 1 0 -4.958131 -0.243282 1.446269 60 1 0 -6.392571 1.485908 -0.199005 61 1 0 7.311608 -0.106709 -0.762864 62 1 0 5.000309 0.256708 3.984465 63 1 0 -5.013611 -2.458458 -0.651295 64 1 0 -2.429806 -3.770777 0.641343 65 1 0 -2.704735 -3.542643 -1.100590 66 1 0 -6.938304 -1.364858 1.223689 67 1 0 -5.069652 -3.736331 1.116098 68 1 0 -0.702161 -2.341244 -1.238436 69 1 0 -0.261206 -3.484623 -0.121467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2238046 0.0663485 0.0573458 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4076.3065831471 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92682078 A.U. after 12 cycles Convg = 0.3305D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010866249 RMS 0.001807739 Step number 68 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.49D-01 RLast= 4.19D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00022 0.00153 0.00283 0.00328 0.00367 Eigenvalues --- 0.00506 0.00550 0.00571 0.00673 0.00702 Eigenvalues --- 0.00769 0.00813 0.00900 0.01002 0.01095 Eigenvalues --- 0.01214 0.01283 0.01302 0.01353 0.01424 Eigenvalues --- 0.01543 0.01619 0.01835 0.02014 0.02281 Eigenvalues --- 0.02817 0.02915 0.03062 0.03265 0.03419 Eigenvalues --- 0.03754 0.03854 0.03938 0.04120 0.04131 Eigenvalues --- 0.04256 0.04340 0.04386 0.04428 0.04523 Eigenvalues --- 0.04633 0.04667 0.04753 0.04794 0.04850 Eigenvalues --- 0.04896 0.04982 0.05001 0.05023 0.05159 Eigenvalues --- 0.05233 0.05250 0.05318 0.05354 0.05413 Eigenvalues --- 0.05508 0.05612 0.05726 0.05767 0.05844 Eigenvalues --- 0.05878 0.05947 0.06129 0.06237 0.06416 Eigenvalues --- 0.06567 0.06666 0.06719 0.06796 0.06952 Eigenvalues --- 0.07116 0.07287 0.07533 0.07689 0.08088 Eigenvalues --- 0.08186 0.08485 0.08594 0.09004 0.09096 Eigenvalues --- 0.09457 0.09886 0.10422 0.10501 0.11126 Eigenvalues --- 0.11179 0.11691 0.12278 0.12714 0.12872 Eigenvalues --- 0.13672 0.14021 0.14571 0.15458 0.15797 Eigenvalues --- 0.15867 0.15953 0.16008 0.16022 0.16034 Eigenvalues --- 0.16078 0.16127 0.16148 0.16314 0.16359 Eigenvalues --- 0.16391 0.16496 0.16618 0.16743 0.17261 Eigenvalues --- 0.17432 0.17730 0.18230 0.18371 0.18970 Eigenvalues --- 0.19347 0.19571 0.19778 0.20572 0.20696 Eigenvalues --- 0.21117 0.21596 0.21818 0.22421 0.23726 Eigenvalues --- 0.25343 0.25765 0.26130 0.26538 0.26780 Eigenvalues --- 0.26876 0.27101 0.27243 0.27460 0.27596 Eigenvalues --- 0.27917 0.28440 0.28716 0.28903 0.29208 Eigenvalues --- 0.30852 0.32697 0.33156 0.34053 0.34163 Eigenvalues --- 0.34181 0.34273 0.34295 0.34302 0.34327 Eigenvalues --- 0.34369 0.34402 0.34419 0.34429 0.34473 Eigenvalues --- 0.34535 0.34564 0.34591 0.34666 0.34719 Eigenvalues --- 0.34845 0.35213 0.35286 0.35433 0.35691 Eigenvalues --- 0.36019 0.36466 0.36801 0.37728 0.38243 Eigenvalues --- 0.38432 0.38900 0.40119 0.40390 0.41175 Eigenvalues --- 0.41383 0.41675 0.41923 0.42596 0.43442 Eigenvalues --- 0.43857 0.43915 0.43985 0.44048 0.44064 Eigenvalues --- 0.44118 0.44275 0.44549 0.44832 0.48061 Eigenvalues --- 0.49667 0.51350 0.51440 0.51477 0.51591 Eigenvalues --- 0.51881 0.52058 0.54667 0.71159 1.43809 Eigenvalues --- 3.067541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.23547 -0.23547 Cosine: 0.996 > 0.970 Length: 0.991 GDIIS step was calculated using 2 of the last 68 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.06319548 RMS(Int)= 0.00884114 Iteration 2 RMS(Cart)= 0.00924233 RMS(Int)= 0.00038317 Iteration 3 RMS(Cart)= 0.00038312 RMS(Int)= 0.00008479 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00008479 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88750 0.00554 0.00057 0.00883 0.00943 2.89694 R2 2.70467 0.00434 -0.00016 0.00784 0.00768 2.71235 R3 2.91286 -0.00078 0.00053 -0.00170 -0.00116 2.91169 R4 2.07975 -0.00051 0.00005 -0.00105 -0.00101 2.07875 R5 2.90915 -0.00221 -0.00018 0.00072 0.00048 2.90964 R6 2.67808 -0.00003 0.00029 -0.00003 0.00026 2.67834 R7 2.07907 -0.00154 -0.00043 -0.00398 -0.00441 2.07466 R8 2.62382 -0.00072 0.00007 -0.00220 -0.00213 2.62170 R9 2.89668 0.00078 0.00003 0.00128 0.00138 2.89805 R10 2.77230 -0.00044 -0.00017 -0.00126 -0.00143 2.77086 R11 2.07740 0.00018 -0.00001 0.00052 0.00052 2.07791 R12 2.72211 0.00236 -0.00118 -0.00376 -0.00493 2.71717 R13 2.92064 0.00085 -0.00020 -0.00486 -0.00506 2.91558 R14 2.07550 -0.00020 0.00010 0.00010 0.00020 2.07570 R15 1.86682 0.00423 -0.00036 0.00192 0.00155 1.86837 R16 2.72307 -0.00014 0.00026 0.00215 0.00242 2.72549 R17 2.92816 0.00293 0.00010 0.00300 0.00312 2.93128 R18 2.07192 -0.00030 -0.00012 -0.00100 -0.00112 2.07079 R19 2.88127 0.00553 0.00013 0.01750 0.01759 2.89886 R20 2.08457 -0.00004 -0.00008 -0.00040 -0.00048 2.08409 R21 2.06911 -0.00009 0.00003 0.00009 0.00011 2.06922 R22 1.92849 0.00051 -0.00005 0.00053 0.00048 1.92897 R23 1.93078 0.00025 -0.00005 0.00005 -0.00000 1.93077 R24 2.64518 0.00297 -0.00039 -0.00517 -0.00556 2.63962 R25 2.76895 -0.00558 0.00066 0.00117 0.00183 2.77078 R26 2.08261 -0.00098 0.00031 -0.00147 -0.00116 2.08145 R27 2.68220 0.00167 -0.00009 0.00242 0.00232 2.68453 R28 2.90926 -0.00070 -0.00018 -0.00395 -0.00413 2.90514 R29 2.64966 0.00396 -0.00008 0.00727 0.00719 2.65685 R30 2.09365 -0.00086 0.00006 -0.00157 -0.00151 2.09214 R31 2.68558 0.00630 0.00053 0.01081 0.01135 2.69693 R32 2.89069 0.00327 0.00018 0.01020 0.01039 2.90108 R33 2.07150 -0.00098 -0.00014 -0.00310 -0.00325 2.06826 R34 1.91445 0.00275 0.00032 0.00833 0.00866 1.92310 R35 1.91852 0.00222 -0.00027 0.00268 0.00241 1.92093 R36 2.95464 -0.00072 0.00013 -0.00205 -0.00193 2.95271 R37 2.89134 0.00105 0.00017 0.00287 0.00305 2.89439 R38 2.07069 0.00027 0.00000 -0.00003 -0.00003 2.07066 R39 2.89410 -0.00015 -0.00002 -0.00186 -0.00188 2.89222 R40 2.76286 0.00155 0.00012 0.00407 0.00419 2.76705 R41 2.06906 -0.00005 -0.00004 -0.00027 -0.00031 2.06875 R42 1.85185 0.00102 0.00008 0.00121 0.00129 1.85313 R43 2.71855 0.00083 -0.00053 -0.00178 -0.00232 2.71623 R44 2.88640 -0.00019 0.00030 0.00140 0.00172 2.88812 R45 2.67414 0.00044 0.00031 0.00110 0.00141 2.67556 R46 2.08126 0.00052 -0.00006 0.00076 0.00070 2.08196 R47 2.69062 0.00053 -0.00006 0.00164 0.00158 2.69220 R48 2.09051 0.00004 -0.00002 -0.00049 -0.00051 2.09000 R49 2.67816 -0.00046 -0.00002 -0.00110 -0.00112 2.67705 R50 2.08296 -0.00064 0.00004 -0.00008 -0.00004 2.08291 R51 2.08811 -0.00012 0.00002 0.00003 0.00005 2.08816 R52 1.92103 0.00047 0.00009 0.00103 0.00112 1.92215 R53 1.92689 0.00045 0.00007 0.00110 0.00117 1.92806 R54 2.90201 -0.00102 0.00028 -0.00106 -0.00079 2.90121 R55 2.88487 0.00219 -0.00010 -0.00210 -0.00221 2.88266 R56 2.06993 -0.00053 0.00009 -0.00048 -0.00039 2.06954 R57 2.88795 0.00067 0.00024 0.00139 0.00163 2.88958 R58 2.69287 0.00083 0.00026 0.00088 0.00113 2.69401 R59 2.07873 -0.00051 -0.00011 -0.00099 -0.00109 2.07763 R60 1.83440 0.00097 0.00014 0.00141 0.00155 1.83595 R61 1.83237 0.00012 0.00001 0.00009 0.00010 1.83247 R62 1.83024 0.00010 0.00001 0.00009 0.00011 1.83035 R63 2.70645 0.00150 0.00012 0.00400 0.00413 2.71058 R64 2.07831 0.00036 -0.00006 0.00019 0.00014 2.07844 R65 2.79154 -0.00337 0.00008 -0.00377 -0.00369 2.78785 R66 2.06788 0.00058 0.00001 0.00112 0.00113 2.06901 R67 2.08425 -0.00056 -0.00006 -0.00041 -0.00048 2.08377 R68 1.83916 -0.00206 -0.00017 -0.00224 -0.00241 1.83675 R69 1.82852 0.00004 -0.00002 0.00026 0.00023 1.82876 R70 1.92331 -0.00177 0.00011 -0.00078 -0.00068 1.92263 R71 1.92490 -0.00287 0.00018 -0.00227 -0.00208 1.92282 A1 1.87836 0.00226 0.00073 0.00696 0.00772 1.88608 A2 1.99264 -0.00048 0.00034 0.00229 0.00255 1.99519 A3 1.89849 -0.00085 -0.00069 -0.00408 -0.00473 1.89376 A4 1.87778 -0.00092 -0.00093 -0.00363 -0.00456 1.87322 A5 1.92170 -0.00096 0.00039 -0.00531 -0.00492 1.91678 A6 1.89447 0.00091 0.00017 0.00344 0.00363 1.89810 A7 1.93069 0.00189 -0.00164 0.00887 0.00714 1.93782 A8 1.89536 -0.00002 0.00009 0.00705 0.00716 1.90251 A9 1.85468 0.00033 0.00111 0.00927 0.01043 1.86511 A10 1.91465 -0.00226 0.00043 -0.00353 -0.00316 1.91149 A11 1.94187 -0.00191 0.00008 -0.02367 -0.02357 1.91829 A12 1.92540 0.00214 -0.00006 0.00314 0.00287 1.92827 A13 2.05608 -0.00189 0.00024 -0.00565 -0.00541 2.05067 A14 1.92115 -0.00004 0.00124 0.00367 0.00497 1.92612 A15 1.98555 0.00044 -0.00019 0.00076 0.00057 1.98611 A16 1.86872 -0.00030 -0.00080 -0.00438 -0.00525 1.86347 A17 1.93016 -0.00006 0.00006 0.00430 0.00428 1.93444 A18 1.88677 0.00022 -0.00037 -0.00143 -0.00179 1.88498 A19 1.86719 -0.00028 -0.00003 -0.00361 -0.00362 1.86358 A20 1.98029 0.00373 0.00256 -0.00229 0.00026 1.98055 A21 1.99017 -0.00120 -0.00090 -0.01312 -0.01404 1.97613 A22 1.84665 -0.00048 -0.00008 0.01428 0.01418 1.86083 A23 1.95656 -0.00258 -0.00083 0.00135 0.00047 1.95703 A24 1.79515 -0.00034 -0.00035 -0.00409 -0.00446 1.79069 A25 1.87718 0.00096 -0.00048 0.00665 0.00622 1.88340 A26 1.88799 0.00226 -0.00018 0.00142 0.00124 1.88923 A27 1.84042 0.00121 -0.00013 0.00739 0.00725 1.84766 A28 1.89499 0.00238 0.00032 0.00883 0.00914 1.90413 A29 1.92564 -0.00163 -0.00015 -0.00265 -0.00279 1.92285 A30 1.93281 -0.00216 -0.00048 -0.00225 -0.00277 1.93004 A31 1.92855 -0.00087 0.00049 -0.01073 -0.01026 1.91829 A32 1.93877 0.00110 -0.00006 0.00007 -0.00003 1.93875 A33 1.95467 -0.00005 -0.00151 -0.00467 -0.00628 1.94839 A34 1.91421 -0.00070 0.00078 0.00260 0.00349 1.91769 A35 1.89454 0.00123 -0.00010 0.00473 0.00457 1.89910 A36 1.90294 0.00043 0.00064 0.00708 0.00770 1.91064 A37 1.92564 -0.00058 0.00028 -0.00461 -0.00423 1.92140 A38 1.86994 -0.00035 -0.00002 -0.00517 -0.00521 1.86473 A39 1.87862 0.00018 0.00008 0.00066 0.00073 1.87935 A40 1.89253 0.00024 0.00024 0.00225 0.00249 1.89502 A41 1.82302 0.00013 0.00029 0.00255 0.00283 1.82586 A42 2.06514 0.00896 0.00127 0.00860 0.00986 2.07500 A43 1.88846 0.00085 -0.00040 0.00792 0.00755 1.89601 A44 1.98876 -0.00032 -0.00104 -0.02293 -0.02460 1.96417 A45 1.89622 0.00032 -0.00080 -0.00229 -0.00356 1.89266 A46 1.93398 0.00024 0.00267 0.03941 0.04242 1.97640 A47 1.85447 0.00057 0.00011 0.00644 0.00678 1.86125 A48 1.89691 -0.00158 -0.00048 -0.02714 -0.02817 1.86874 A49 2.07054 0.00164 -0.00024 0.00359 0.00333 2.07386 A50 1.88241 0.00104 0.00009 0.00564 0.00574 1.88814 A51 1.95762 0.00144 -0.00024 0.00130 0.00107 1.95869 A52 1.87285 -0.00014 -0.00019 -0.00012 -0.00031 1.87254 A53 1.95752 -0.00237 0.00051 -0.00689 -0.00638 1.95113 A54 1.89203 -0.00023 -0.00047 -0.00249 -0.00296 1.88907 A55 1.89853 0.00030 0.00025 0.00267 0.00291 1.90144 A56 1.96349 0.01087 -0.00028 0.00050 0.00024 1.96373 A57 1.88903 -0.00692 -0.00119 -0.00096 -0.00219 1.88685 A58 1.95374 -0.00037 -0.00020 -0.00090 -0.00115 1.95259 A59 1.89835 -0.00342 0.00061 -0.00372 -0.00315 1.89520 A60 1.81981 0.00014 0.00132 0.01289 0.01420 1.83402 A61 1.93894 0.00003 -0.00014 -0.00783 -0.00794 1.93100 A62 1.95371 -0.00403 0.00071 -0.02264 -0.02218 1.93153 A63 1.93786 -0.00025 0.00237 -0.00016 0.00197 1.93982 A64 1.91672 -0.00086 0.00067 -0.02912 -0.02892 1.88781 A65 1.95194 0.00045 0.00004 0.00499 0.00498 1.95692 A66 1.97813 -0.00024 -0.00032 -0.00729 -0.00760 1.97052 A67 1.80539 0.00018 0.00013 0.00265 0.00278 1.80817 A68 1.97054 -0.00047 0.00027 -0.00277 -0.00248 1.96806 A69 1.87608 0.00039 -0.00014 0.00226 0.00211 1.87820 A70 1.86897 -0.00025 0.00000 0.00105 0.00106 1.87003 A71 1.88705 0.00020 -0.00092 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-0.02305 -1.01638 D176 -3.05749 -0.00004 -0.00153 -0.01447 -0.01596 -3.07346 D177 1.07430 0.00043 -0.00198 -0.01874 -0.02075 1.05355 D178 -3.06413 0.00107 -0.00191 -0.03108 -0.03297 -3.09711 D179 1.15489 -0.00012 -0.00174 -0.02417 -0.02588 1.12901 D180 -0.99650 0.00035 -0.00219 -0.02845 -0.03067 -1.02717 D181 1.07491 0.00098 -0.00148 -0.02079 -0.02227 1.05264 D182 -0.98925 -0.00022 -0.00131 -0.01388 -0.01518 -1.00443 D183 -3.14064 0.00025 -0.00176 -0.01816 -0.01997 3.12257 D184 1.04255 -0.00019 0.00027 0.02878 0.02907 1.07163 D185 3.10580 0.00129 0.00025 0.02415 0.02443 3.13023 D186 -1.12216 -0.00008 -0.00013 0.02000 0.01990 -1.10226 D187 3.13336 -0.00118 0.00042 0.03337 0.03376 -3.11606 D188 -1.08658 0.00030 0.00040 0.02875 0.02911 -1.05746 D189 0.96865 -0.00107 0.00002 0.02460 0.02459 0.99324 D190 -0.99826 -0.00161 -0.00020 0.02460 0.02441 -0.97386 D191 1.06498 -0.00013 -0.00022 0.01998 0.01976 1.08474 D192 3.12021 -0.00150 -0.00060 0.01583 0.01523 3.13544 D193 0.94711 -0.00005 0.00029 0.00779 0.00801 0.95512 D194 3.07186 0.00072 0.00042 0.00794 0.00833 3.08019 D195 -1.12231 -0.00023 0.00033 0.00041 0.00071 -1.12159 D196 3.02886 -0.00088 0.00063 0.01155 0.01216 3.04102 D197 -1.12958 -0.00010 0.00076 0.01170 0.01248 -1.11710 D198 0.95944 -0.00106 0.00068 0.00417 0.00486 0.96430 D199 -1.13165 -0.00058 0.00044 0.00967 0.01007 -1.12157 D200 0.99310 0.00019 0.00056 0.00981 0.01039 1.00349 D201 3.08212 -0.00076 0.00048 0.00229 0.00277 3.08490 D202 -3.08709 -0.00104 0.00006 -0.04072 -0.04066 -3.12776 D203 1.07570 0.00066 -0.00053 -0.04638 -0.04690 1.02880 D204 -1.02714 -0.00070 -0.00014 -0.04230 -0.04244 -1.06958 D205 -1.66791 0.00126 -0.00118 0.04824 0.04705 -1.62086 D206 2.52504 -0.00091 -0.00059 0.05818 0.05765 2.58269 D207 0.46232 0.00088 -0.00050 0.06117 0.06063 0.52294 D208 -1.45117 0.00032 -0.00117 0.01618 0.01497 -1.43620 D209 2.71653 0.00151 0.00105 0.03767 0.03870 2.75523 D210 2.77879 -0.00167 -0.00113 0.01602 0.01490 2.79369 D211 0.66330 -0.00049 0.00109 0.03751 0.03862 0.70193 D212 0.68121 0.00083 -0.00115 0.02312 0.02197 0.70319 D213 -1.43427 0.00201 0.00107 0.04461 0.04570 -1.38857 Item Value Threshold Converged? Maximum Force 0.010866 0.002500 NO RMS Force 0.001808 0.001667 NO Maximum Displacement 0.396863 0.010000 NO RMS Displacement 0.066254 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890099 1.372186 0.045130 2 6 0 -0.457304 0.641571 0.072897 3 8 0 1.869088 0.479596 -0.507131 4 6 0 0.900275 2.652054 -0.812718 5 6 0 -1.608995 1.617716 0.375336 6 8 0 -0.415915 -0.365363 1.069473 7 6 0 2.730315 -0.153113 0.377565 8 6 0 -0.263305 3.569126 -0.416564 9 7 0 2.173149 3.378960 -0.775725 10 8 0 -2.897295 0.982157 0.437029 11 6 0 -1.615077 2.855523 -0.545647 12 8 0 3.855559 0.735128 0.535640 13 6 0 3.183930 -1.504322 -0.234471 14 6 0 -3.435986 0.434172 -0.729438 15 7 0 -2.760403 3.736257 -0.295875 16 6 0 5.134397 0.178950 0.806404 17 6 0 4.380316 -1.233639 -1.161173 18 8 0 2.139090 -2.160019 -0.909050 19 8 0 -2.934358 -0.874055 -1.000885 20 6 0 -4.959042 0.348221 -0.557083 21 6 0 5.576920 -0.840999 -0.291460 22 6 0 5.249207 -0.389381 2.224061 23 7 0 4.574515 -2.384249 -2.045729 24 6 0 -3.132927 -1.804967 0.076145 25 6 0 -5.303094 -0.670545 0.528979 26 8 0 -5.486154 1.628480 -0.260936 27 8 0 6.571340 -0.321461 -1.169431 28 8 0 5.026660 0.668293 3.139837 29 6 0 -4.643251 -2.020890 0.247346 30 6 0 -2.325908 -3.051556 -0.272708 31 8 0 -6.723961 -0.780044 0.567778 32 8 0 -4.959883 -2.869044 1.359920 33 7 0 -0.897733 -2.694606 -0.369194 34 1 0 1.165616 1.635830 1.076944 35 1 0 -0.597441 0.194066 -0.919779 36 1 0 0.744985 2.336850 -1.854649 37 1 0 -1.463554 1.965106 1.407167 38 1 0 -0.482951 -1.245211 0.623488 39 1 0 2.235608 -0.304260 1.343606 40 1 0 -0.129324 3.917895 0.621075 41 1 0 -0.245050 4.458515 -1.055036 42 1 0 2.921962 2.700345 -0.919680 43 1 0 2.320902 3.728522 0.172900 44 1 0 -1.692399 2.512736 -1.589545 45 1 0 3.530040 -2.143936 0.600273 46 1 0 -3.180644 1.026243 -1.613817 47 1 0 -2.519537 4.454865 0.383259 48 1 0 -3.553735 3.212793 0.064556 49 1 0 5.807920 1.041319 0.748589 50 1 0 4.126495 -0.379011 -1.796497 51 1 0 2.577001 -2.532277 -1.703596 52 1 0 -5.368283 -0.028017 -1.508272 53 1 0 5.955989 -1.758025 0.196966 54 1 0 4.524954 -1.207371 2.369867 55 1 0 6.258398 -0.823427 2.343122 56 1 0 5.172759 -2.126170 -2.826822 57 1 0 5.047020 -3.142435 -1.552905 58 1 0 -2.723597 -1.378541 0.998084 59 1 0 -4.922381 -0.297223 1.490460 60 1 0 -6.411784 1.478746 -0.006596 61 1 0 7.363354 -0.114863 -0.649475 62 1 0 4.920007 0.286248 4.023470 63 1 0 -5.060857 -2.430951 -0.683866 64 1 0 -2.450296 -3.775244 0.539418 65 1 0 -2.721833 -3.505944 -1.196120 66 1 0 -6.917758 -1.421408 1.271919 67 1 0 -5.029117 -3.779605 1.039610 68 1 0 -0.696866 -2.300912 -1.285592 69 1 0 -0.289079 -3.499771 -0.240417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2241867 0.0657964 0.0570357 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4069.5986117072 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92698579 A.U. after 13 cycles Convg = 0.8250D-09 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004335802 RMS 0.000808090 Step number 69 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.51D-02 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00021 0.00156 0.00284 0.00332 0.00370 Eigenvalues --- 0.00502 0.00555 0.00569 0.00664 0.00702 Eigenvalues --- 0.00766 0.00803 0.00893 0.00993 0.01097 Eigenvalues --- 0.01211 0.01284 0.01299 0.01354 0.01429 Eigenvalues --- 0.01520 0.01603 0.01827 0.02014 0.02293 Eigenvalues --- 0.02817 0.02927 0.03042 0.03256 0.03444 Eigenvalues --- 0.03721 0.03764 0.03902 0.04138 0.04145 Eigenvalues --- 0.04223 0.04316 0.04376 0.04422 0.04525 Eigenvalues --- 0.04653 0.04663 0.04770 0.04798 0.04830 Eigenvalues --- 0.04895 0.04985 0.05013 0.05061 0.05152 Eigenvalues --- 0.05224 0.05246 0.05296 0.05385 0.05422 Eigenvalues --- 0.05525 0.05601 0.05691 0.05763 0.05831 Eigenvalues --- 0.05872 0.05944 0.06050 0.06280 0.06442 Eigenvalues --- 0.06584 0.06667 0.06745 0.06798 0.06963 Eigenvalues --- 0.07119 0.07282 0.07496 0.07562 0.08083 Eigenvalues --- 0.08137 0.08479 0.08546 0.09034 0.09191 Eigenvalues --- 0.09450 0.09938 0.10436 0.10473 0.10988 Eigenvalues --- 0.11143 0.11792 0.12320 0.12702 0.12939 Eigenvalues --- 0.13712 0.14166 0.14970 0.15446 0.15757 Eigenvalues --- 0.15854 0.15954 0.16008 0.16020 0.16034 Eigenvalues --- 0.16077 0.16132 0.16167 0.16258 0.16372 Eigenvalues --- 0.16394 0.16455 0.16590 0.16772 0.17138 Eigenvalues --- 0.17432 0.17747 0.18281 0.18426 0.19321 Eigenvalues --- 0.19339 0.19585 0.19809 0.20707 0.20888 Eigenvalues --- 0.21143 0.21456 0.22019 0.22419 0.23736 Eigenvalues --- 0.25345 0.25775 0.26139 0.26628 0.26817 Eigenvalues --- 0.26970 0.27139 0.27219 0.27362 0.27598 Eigenvalues --- 0.28031 0.28249 0.28813 0.29059 0.29215 Eigenvalues --- 0.30819 0.32660 0.33211 0.34005 0.34158 Eigenvalues --- 0.34164 0.34225 0.34290 0.34302 0.34327 Eigenvalues --- 0.34366 0.34410 0.34420 0.34432 0.34470 Eigenvalues --- 0.34517 0.34565 0.34589 0.34653 0.34726 Eigenvalues --- 0.34815 0.35201 0.35272 0.35468 0.35683 Eigenvalues --- 0.35997 0.36463 0.36755 0.37759 0.38263 Eigenvalues --- 0.38481 0.38886 0.39966 0.40330 0.40988 Eigenvalues --- 0.41344 0.41524 0.41921 0.41978 0.42909 Eigenvalues --- 0.43736 0.43915 0.43989 0.44049 0.44066 Eigenvalues --- 0.44122 0.44262 0.44615 0.44849 0.47389 Eigenvalues --- 0.48848 0.51350 0.51440 0.51477 0.51593 Eigenvalues --- 0.51669 0.51918 0.54392 0.70271 1.19119 Eigenvalues --- 3.013591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.548 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.78553 0.72669 -0.51222 Cosine: 0.951 > 0.840 Length: 0.992 GDIIS step was calculated using 3 of the last 69 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.150 Iteration 1 RMS(Cart)= 0.05239947 RMS(Int)= 0.00131794 Iteration 2 RMS(Cart)= 0.00152893 RMS(Int)= 0.00002482 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00002438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002438 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89694 0.00105 0.00007 0.00094 0.00100 2.89794 R2 2.71235 0.00130 -0.00035 0.00203 0.00167 2.71403 R3 2.91169 -0.00080 0.00039 -0.00048 -0.00006 2.91163 R4 2.07875 -0.00024 0.00006 -0.00029 -0.00023 2.07852 R5 2.90964 -0.00097 -0.00013 -0.00009 -0.00024 2.90940 R6 2.67834 0.00019 0.00018 -0.00046 -0.00028 2.67807 R7 2.07466 -0.00008 -0.00014 -0.00107 -0.00121 2.07345 R8 2.62170 -0.00104 0.00012 -0.00065 -0.00053 2.62116 R9 2.89805 0.00009 -0.00003 0.00041 0.00041 2.89846 R10 2.77086 -0.00045 -0.00006 -0.00009 -0.00015 2.77071 R11 2.07791 -0.00004 -0.00002 0.00047 0.00045 2.07836 R12 2.71717 0.00306 -0.00062 0.00142 0.00081 2.71798 R13 2.91558 0.00240 0.00003 0.00071 0.00071 2.91629 R14 2.07570 -0.00037 0.00006 0.00014 0.00020 2.07590 R15 1.86837 0.00271 -0.00029 -0.00050 -0.00079 1.86758 R16 2.72549 -0.00047 0.00010 0.00029 0.00038 2.72587 R17 2.93128 0.00093 -0.00003 -0.00042 -0.00045 2.93083 R18 2.07079 0.00004 -0.00004 0.00045 0.00041 2.07121 R19 2.89886 -0.00120 -0.00048 0.00243 0.00196 2.90082 R20 2.08409 -0.00010 -0.00004 0.00073 0.00070 2.08479 R21 2.06922 0.00032 0.00001 -0.00096 -0.00095 2.06827 R22 1.92897 0.00008 -0.00005 0.00014 0.00010 1.92907 R23 1.93077 0.00019 -0.00004 0.00019 0.00016 1.93093 R24 2.63962 0.00268 -0.00008 -0.00248 -0.00256 2.63705 R25 2.77078 -0.00165 0.00038 -0.00050 -0.00012 2.77066 R26 2.08145 0.00011 0.00024 -0.00236 -0.00212 2.07933 R27 2.68453 0.00111 -0.00014 0.00107 0.00094 2.68546 R28 2.90514 0.00025 0.00002 -0.00019 -0.00017 2.90497 R29 2.65685 0.00184 -0.00028 0.00101 0.00073 2.65758 R30 2.09214 -0.00034 0.00009 -0.00055 -0.00047 2.09167 R31 2.69693 0.00125 -0.00001 0.00239 0.00238 2.69931 R32 2.90108 0.00085 -0.00022 0.00042 0.00021 2.90129 R33 2.06826 -0.00057 0.00001 0.00028 0.00029 2.06854 R34 1.92310 0.00000 -0.00006 0.00352 0.00346 1.92656 R35 1.92093 0.00150 -0.00026 0.00210 0.00184 1.92277 R36 2.95271 -0.00039 0.00015 -0.00035 -0.00020 2.95251 R37 2.89439 0.00048 0.00002 0.00078 0.00080 2.89518 R38 2.07066 0.00019 0.00000 -0.00003 -0.00002 2.07063 R39 2.89222 -0.00006 0.00005 -0.00056 -0.00050 2.89172 R40 2.76705 0.00077 -0.00006 -0.00043 -0.00048 2.76656 R41 2.06875 0.00005 -0.00002 -0.00001 -0.00003 2.06873 R42 1.85313 0.00062 0.00001 0.00008 0.00009 1.85322 R43 2.71623 0.00103 -0.00027 -0.00028 -0.00055 2.71568 R44 2.88812 -0.00060 0.00014 0.00023 0.00037 2.88849 R45 2.67556 -0.00064 0.00016 -0.00045 -0.00029 2.67527 R46 2.08196 0.00028 -0.00006 0.00037 0.00031 2.08227 R47 2.69220 0.00016 -0.00009 0.00026 0.00017 2.69237 R48 2.09000 0.00014 0.00000 -0.00019 -0.00018 2.08981 R49 2.67705 -0.00016 0.00002 -0.00012 -0.00010 2.67695 R50 2.08291 -0.00060 0.00003 -0.00011 -0.00008 2.08283 R51 2.08816 -0.00007 0.00001 -0.00008 -0.00007 2.08809 R52 1.92215 0.00009 0.00002 0.00002 0.00004 1.92219 R53 1.92806 0.00017 0.00001 -0.00009 -0.00008 1.92798 R54 2.90121 -0.00076 0.00021 -0.00006 0.00015 2.90136 R55 2.88266 0.00033 0.00000 0.00081 0.00081 2.88347 R56 2.06954 -0.00018 0.00007 -0.00000 0.00007 2.06961 R57 2.88958 -0.00035 0.00011 0.00101 0.00112 2.89070 R58 2.69401 -0.00005 0.00013 0.00114 0.00128 2.69529 R59 2.07763 0.00010 -0.00003 -0.00068 -0.00071 2.07692 R60 1.83595 0.00040 0.00005 0.00033 0.00038 1.83633 R61 1.83247 0.00009 0.00000 0.00003 0.00003 1.83250 R62 1.83035 0.00008 0.00001 0.00001 0.00002 1.83036 R63 2.71058 0.00015 -0.00005 0.00004 -0.00001 2.71057 R64 2.07844 0.00026 -0.00004 -0.00003 -0.00007 2.07837 R65 2.78785 -0.00257 0.00017 -0.00059 -0.00042 2.78743 R66 2.06901 0.00034 -0.00003 -0.00001 -0.00004 2.06896 R67 2.08377 -0.00014 -0.00003 -0.00021 -0.00023 2.08354 R68 1.83675 -0.00066 -0.00003 -0.00102 -0.00105 1.83570 R69 1.82876 0.00012 -0.00002 -0.00004 -0.00006 1.82870 R70 1.92263 -0.00087 0.00009 -0.00090 -0.00081 1.92182 R71 1.92282 -0.00141 0.00019 -0.00111 -0.00092 1.92190 A1 1.88608 -0.00003 0.00023 -0.00385 -0.00359 1.88249 A2 1.99519 0.00038 0.00014 0.00090 0.00099 1.99618 A3 1.89376 -0.00056 -0.00030 -0.00043 -0.00072 1.89304 A4 1.87322 -0.00009 -0.00046 0.00465 0.00420 1.87742 A5 1.91678 -0.00017 0.00041 -0.00122 -0.00082 1.91596 A6 1.89810 0.00046 -0.00000 -0.00014 -0.00012 1.89799 A7 1.93782 -0.00021 -0.00131 0.00494 0.00356 1.94138 A8 1.90251 -0.00114 -0.00017 0.00383 0.00371 1.90623 A9 1.86511 0.00076 0.00039 0.00053 0.00091 1.86602 A10 1.91149 0.00109 0.00038 -0.00549 -0.00510 1.90639 A11 1.91829 -0.00089 0.00081 -0.00264 -0.00181 1.91649 A12 1.92827 0.00036 -0.00013 -0.00092 -0.00108 1.92719 A13 2.05067 -0.00093 0.00033 0.00117 0.00150 2.05217 A14 1.92612 0.00069 0.00066 -0.00087 -0.00022 1.92590 A15 1.98611 0.00010 -0.00014 0.00149 0.00134 1.98746 A16 1.86347 -0.00028 -0.00036 0.00079 0.00043 1.86390 A17 1.93444 -0.00046 -0.00010 -0.00087 -0.00096 1.93348 A18 1.88498 -0.00023 -0.00019 0.00016 -0.00003 1.88495 A19 1.86358 0.00015 0.00010 -0.00067 -0.00058 1.86300 A20 1.98055 -0.00094 0.00168 -0.00511 -0.00340 1.97715 A21 1.97613 -0.00067 -0.00014 0.00760 0.00738 1.98351 A22 1.86083 0.00077 -0.00051 -0.00009 -0.00058 1.86025 A23 1.95703 0.00164 -0.00056 -0.00154 -0.00202 1.95500 A24 1.79069 -0.00019 -0.00008 0.00111 0.00099 1.79168 A25 1.88340 -0.00060 -0.00051 -0.00255 -0.00306 1.88034 A26 1.88923 -0.00029 -0.00016 0.00442 0.00425 1.89348 A27 1.84766 0.00060 -0.00032 0.00209 0.00178 1.84945 A28 1.90413 0.00055 -0.00008 0.00052 0.00044 1.90457 A29 1.92285 -0.00039 -0.00001 -0.00060 -0.00061 1.92224 A30 1.93004 -0.00088 -0.00023 0.00043 0.00017 1.93021 A31 1.91829 -0.00047 0.00065 -0.00107 -0.00041 1.91788 A32 1.93875 0.00057 -0.00004 -0.00121 -0.00123 1.93752 A33 1.94839 -0.00072 -0.00079 0.00174 0.00091 1.94930 A34 1.91769 0.00050 0.00040 -0.00330 -0.00289 1.91480 A35 1.89910 0.00016 -0.00021 0.00426 0.00406 1.90316 A36 1.91064 -0.00011 0.00017 0.00103 0.00122 1.91186 A37 1.92140 0.00026 0.00032 -0.00236 -0.00203 1.91938 A38 1.86473 -0.00007 0.00015 -0.00153 -0.00138 1.86335 A39 1.87935 -0.00005 0.00003 0.00119 0.00122 1.88057 A40 1.89502 0.00021 0.00008 0.00001 0.00008 1.89510 A41 1.82586 0.00004 0.00010 -0.00084 -0.00074 1.82512 A42 2.07500 0.00314 0.00052 -0.00344 -0.00292 2.07208 A43 1.89601 0.00078 -0.00051 0.00310 0.00251 1.89852 A44 1.96417 0.00320 0.00011 0.00390 0.00404 1.96820 A45 1.89266 -0.00055 -0.00041 0.00353 0.00311 1.89578 A46 1.97640 -0.00434 0.00039 -0.00263 -0.00222 1.97418 A47 1.86125 0.00006 -0.00015 0.00456 0.00441 1.86565 A48 1.86874 0.00079 0.00059 -0.01236 -0.01182 1.85691 A49 2.07386 0.00099 -0.00027 0.00405 0.00373 2.07759 A50 1.88814 0.00030 -0.00012 0.00009 -0.00006 1.88808 A51 1.95869 0.00086 -0.00019 -0.00049 -0.00068 1.95802 A52 1.87254 -0.00006 -0.00012 0.00006 -0.00005 1.87249 A53 1.95113 -0.00125 0.00054 -0.00150 -0.00094 1.95019 A54 1.88907 0.00010 -0.00021 0.00060 0.00039 1.88947 A55 1.90144 0.00009 0.00007 0.00133 0.00140 1.90284 A56 1.96373 0.00347 -0.00019 0.00497 0.00478 1.96851 A57 1.88685 -0.00118 -0.00071 0.00006 -0.00065 1.88619 A58 1.95259 -0.00022 -0.00009 0.00001 -0.00010 1.95249 A59 1.89520 -0.00161 0.00050 -0.00131 -0.00082 1.89438 A60 1.83402 -0.00049 0.00041 -0.00095 -0.00054 1.83348 A61 1.93100 0.00001 0.00017 -0.00294 -0.00278 1.92822 A62 1.93153 -0.00084 0.00118 -0.01627 -0.01524 1.91629 A63 1.93982 -0.00222 0.00149 -0.00998 -0.00863 1.93119 A64 1.88781 0.00041 0.00137 -0.01798 -0.01690 1.87090 A65 1.95692 0.00003 -0.00014 0.00242 0.00227 1.95919 A66 1.97052 0.00041 0.00003 -0.00151 -0.00147 1.96905 A67 1.80817 -0.00002 -0.00000 -0.00055 -0.00055 1.80762 A68 1.96806 -0.00042 0.00026 -0.00101 -0.00075 1.96731 A69 1.87820 0.00036 -0.00016 0.00019 0.00004 1.87824 A70 1.87003 -0.00034 -0.00003 0.00050 0.00047 1.87050 A71 1.88712 0.00028 -0.00061 0.00057 -0.00005 1.88707 A72 1.90605 0.00052 -0.00013 0.00050 0.00037 1.90641 A73 1.88268 -0.00020 0.00027 -0.00166 -0.00139 1.88129 A74 2.02771 -0.00072 0.00029 -0.00048 -0.00019 2.02752 A75 1.88681 0.00007 0.00022 0.00012 0.00034 1.88715 A76 1.86880 0.00006 -0.00001 0.00081 0.00080 1.86960 A77 1.80692 -0.00051 0.00014 -0.00074 -0.00060 1.80631 A78 1.98516 -0.00007 0.00026 -0.00134 -0.00108 1.98408 A79 1.91818 0.00105 0.00042 0.00023 0.00064 1.91882 A80 1.92007 -0.00110 -0.00025 0.00041 0.00017 1.92023 A81 1.86577 0.00021 0.00015 -0.00092 -0.00076 1.86500 A82 1.95014 0.00006 -0.00042 0.00074 0.00033 1.95046 A83 1.87786 -0.00027 -0.00002 -0.00082 -0.00083 1.87703 A84 1.92953 0.00009 0.00015 0.00026 0.00040 1.92994 A85 1.92336 -0.00005 0.00001 0.00140 0.00140 1.92477 A86 1.97431 0.00042 -0.00015 0.00077 0.00063 1.97494 A87 1.90500 -0.00025 0.00004 -0.00146 -0.00142 1.90358 A88 1.86407 -0.00034 0.00022 -0.00108 -0.00086 1.86321 A89 1.88201 0.00026 -0.00014 0.00033 0.00019 1.88220 A90 1.91271 -0.00004 0.00002 0.00005 0.00007 1.91278 A91 1.88549 0.00004 -0.00010 0.00036 0.00026 1.88575 A92 1.92683 0.00009 0.00016 0.00025 0.00042 1.92724 A93 1.89014 -0.00003 0.00007 -0.00038 -0.00031 1.88983 A94 1.94479 0.00011 -0.00020 0.00030 0.00010 1.94490 A95 1.94667 -0.00011 0.00003 -0.00030 -0.00027 1.94640 A96 1.86957 -0.00011 0.00005 -0.00026 -0.00021 1.86936 A97 1.92040 -0.00037 0.00029 0.00086 0.00115 1.92155 A98 1.93217 -0.00029 0.00007 -0.00037 -0.00029 1.93188 A99 1.86198 0.00009 0.00010 0.00043 0.00054 1.86252 A100 1.88657 0.00025 0.00008 0.00191 0.00198 1.88855 A101 1.85961 0.00066 -0.00015 -0.00137 -0.00152 1.85809 A102 1.90390 -0.00017 0.00013 0.00020 0.00033 1.90423 A103 2.01642 -0.00210 -0.00007 -0.00139 -0.00145 2.01496 A104 1.90560 0.00052 -0.00015 -0.00053 -0.00067 1.90493 A105 1.88913 0.00090 0.00017 0.00123 0.00139 1.89052 A106 1.93975 -0.00080 0.00010 -0.00150 -0.00141 1.93833 A107 1.87016 -0.00006 -0.00007 -0.00173 -0.00180 1.86835 A108 1.89352 0.00021 0.00000 0.00266 0.00266 1.89619 A109 1.94687 0.00018 0.00019 0.00117 0.00137 1.94824 A110 1.88757 0.00070 -0.00015 -0.00031 -0.00046 1.88711 A111 1.92560 -0.00024 -0.00007 -0.00022 -0.00029 1.92531 A112 1.84429 0.00067 -0.00029 -0.00098 -0.00127 1.84302 A113 1.89374 -0.00010 0.00002 0.00017 0.00019 1.89393 A114 1.88868 -0.00011 -0.00001 0.00012 0.00011 1.88879 A115 1.89743 0.00049 -0.00014 0.00026 0.00011 1.89754 A116 1.96798 -0.00011 0.00006 -0.00154 -0.00147 1.96650 A117 1.90874 0.00001 -0.00011 0.00076 0.00066 1.90939 A118 1.85882 0.00010 0.00014 0.00117 0.00131 1.86014 A119 1.89794 -0.00040 -0.00010 -0.00057 -0.00066 1.89728 A120 1.93098 -0.00009 0.00014 -0.00006 0.00007 1.93105 A121 1.90645 0.00269 0.00004 0.00374 0.00378 1.91023 A122 1.88643 -0.00046 -0.00012 0.00222 0.00210 1.88853 A123 1.91591 -0.00083 -0.00022 -0.00261 -0.00283 1.91307 A124 1.89486 -0.00072 0.00015 -0.00070 -0.00056 1.89430 A125 1.97418 -0.00109 0.00007 -0.00138 -0.00131 1.97287 A126 1.88388 0.00038 0.00008 -0.00114 -0.00107 1.88282 A127 1.84328 0.00043 0.00022 0.00284 0.00306 1.84634 A128 1.89171 -0.00024 -0.00003 -0.00057 -0.00060 1.89111 A129 1.92161 0.00270 -0.00034 0.00573 0.00539 1.92700 A130 1.95988 0.00109 -0.00049 0.00031 -0.00019 1.95970 A131 1.87769 -0.00222 -0.00011 -0.00021 -0.00033 1.87736 D1 -2.93625 0.00005 -0.00000 0.00585 0.00586 -2.93039 D2 1.23975 -0.00044 0.00044 0.00707 0.00752 1.24726 D3 -0.84443 -0.00068 0.00049 0.00579 0.00626 -0.83817 D4 -0.85204 0.00015 -0.00034 0.00959 0.00926 -0.84278 D5 -2.95923 -0.00034 0.00011 0.01081 0.01092 -2.94831 D6 1.23979 -0.00058 0.00015 0.00953 0.00966 1.24945 D7 1.26943 0.00058 -0.00047 0.00971 0.00924 1.27867 D8 -0.83777 0.00010 -0.00002 0.01093 0.01090 -0.82686 D9 -2.92194 -0.00014 0.00002 0.00965 0.00965 -2.91229 D10 -1.77808 0.00169 0.00133 -0.03342 -0.03212 -1.81020 D11 2.34537 0.00131 0.00129 -0.03502 -0.03370 2.31168 D12 0.28477 0.00090 0.00134 -0.03686 -0.03552 0.24924 D13 0.90190 -0.00032 -0.00046 0.00255 0.00207 0.90397 D14 3.08929 -0.00031 -0.00019 0.00183 0.00164 3.09093 D15 -1.14249 -0.00025 -0.00039 0.00237 0.00197 -1.14052 D16 2.99332 -0.00019 -0.00040 0.00151 0.00110 2.99442 D17 -1.10247 -0.00018 -0.00013 0.00080 0.00067 -1.10180 D18 0.94893 -0.00012 -0.00033 0.00133 0.00100 0.94994 D19 -1.21717 -0.00019 -0.00017 0.00259 0.00241 -1.21476 D20 0.97022 -0.00019 0.00010 0.00187 0.00198 0.97220 D21 3.02162 -0.00013 -0.00010 0.00241 0.00232 3.02394 D22 -3.12365 0.00042 0.00307 -0.02024 -0.01721 -3.14086 D23 0.90295 -0.00044 0.00243 -0.02035 -0.01796 0.88499 D24 -1.16543 0.00019 0.00347 -0.02151 -0.01805 -1.18348 D25 -1.02177 -0.00041 0.00228 -0.01592 -0.01366 -1.03542 D26 3.00484 -0.00127 0.00164 -0.01602 -0.01441 2.99042 D27 0.93646 -0.00064 0.00268 -0.01719 -0.01450 0.92195 D28 1.09970 0.00017 0.00290 -0.02228 -0.01939 1.08031 D29 -1.15689 -0.00069 0.00226 -0.02238 -0.02014 -1.17703 D30 3.05792 -0.00007 0.00330 -0.02355 -0.02023 3.03768 D31 -1.99989 -0.00037 -0.00415 0.00565 0.00148 -1.99841 D32 2.16004 -0.00009 -0.00267 0.00059 -0.00205 2.15799 D33 0.04459 0.00008 -0.00385 0.00804 0.00418 0.04877 D34 -1.54828 0.00076 -0.00290 0.01153 0.00861 -1.53967 D35 2.65755 0.00118 -0.00242 0.00960 0.00719 2.66475 D36 0.52493 0.00035 -0.00232 0.01115 0.00883 0.53376 D37 -0.99622 0.00045 0.00060 -0.00454 -0.00393 -1.00014 D38 1.12694 0.00018 0.00057 -0.00434 -0.00376 1.12318 D39 -3.12026 0.00048 0.00086 -0.00559 -0.00472 -3.12498 D40 3.07055 0.00015 0.00038 -0.00518 -0.00479 3.06576 D41 -1.08948 -0.00011 0.00035 -0.00498 -0.00463 -1.09411 D42 0.94651 0.00018 0.00064 -0.00623 -0.00559 0.94092 D43 1.03482 0.00036 0.00042 -0.00398 -0.00355 1.03127 D44 -3.12521 0.00010 0.00040 -0.00378 -0.00339 -3.12860 D45 -1.08922 0.00039 0.00068 -0.00503 -0.00435 -1.09357 D46 0.82524 -0.00014 -0.00047 0.00301 0.00254 0.82779 D47 -1.14237 -0.00027 -0.00064 0.00339 0.00275 -1.13962 D48 3.00820 0.00047 0.00021 0.00231 0.00251 3.01072 D49 1.04058 0.00035 0.00004 0.00268 0.00272 1.04330 D50 -1.22610 0.00004 -0.00001 0.00164 0.00163 -1.22447 D51 3.08947 -0.00008 -0.00017 0.00201 0.00183 3.09130 D52 -1.16537 0.00066 -0.00048 0.02263 0.02218 -1.14318 D53 1.10088 0.00036 0.00034 0.02740 0.02771 1.12859 D54 3.11736 0.00028 -0.00056 0.02436 0.02380 3.14116 D55 -0.99566 -0.00059 -0.00323 0.02015 0.01694 -0.97872 D56 3.08472 0.00215 -0.00344 0.01840 0.01498 3.09970 D57 1.02076 -0.00040 -0.00389 0.02907 0.02518 1.04594 D58 3.01900 -0.00015 -0.00497 0.02194 0.01698 3.03598 D59 0.81620 0.00259 -0.00518 0.02019 0.01502 0.83122 D60 -1.24776 0.00004 -0.00563 0.03086 0.02522 -1.22254 D61 1.05960 -0.00043 -0.00428 0.02287 0.01858 1.07817 D62 -1.14320 0.00231 -0.00449 0.02111 0.01661 -1.12659 D63 3.07602 -0.00024 -0.00494 0.03178 0.02681 3.10284 D64 -2.61164 0.00027 0.00086 0.01493 0.01579 -2.59585 D65 -0.55149 0.00082 0.00046 0.01697 0.01743 -0.53405 D66 1.59531 0.00063 0.00071 0.01501 0.01571 1.61102 D67 1.47743 0.00005 -0.00181 -0.00842 -0.01023 1.46720 D68 -0.68330 0.00085 -0.00228 -0.00625 -0.00854 -0.69184 D69 -2.77133 0.00028 -0.00218 -0.00765 -0.00983 -2.78116 D70 -0.54787 -0.00051 -0.00125 -0.01150 -0.01275 -0.56062 D71 -2.70861 0.00030 -0.00173 -0.00933 -0.01105 -2.71966 D72 1.48655 -0.00027 -0.00162 -0.01072 -0.01235 1.47420 D73 -2.68274 0.00030 -0.00190 -0.00961 -0.01150 -2.69424 D74 1.43971 0.00111 -0.00237 -0.00743 -0.00980 1.42991 D75 -0.64832 0.00054 -0.00227 -0.00883 -0.01109 -0.65942 D76 1.03941 -0.00010 0.00091 -0.00736 -0.00648 1.03293 D77 -3.04808 0.00154 0.00092 -0.00178 -0.00087 -3.04895 D78 -0.99728 0.00012 0.00172 -0.01546 -0.01376 -1.01103 D79 -1.08782 -0.00019 0.00080 -0.00505 -0.00427 -1.09209 D80 1.10787 0.00145 0.00081 0.00053 0.00134 1.10922 D81 -3.12450 0.00003 0.00160 -0.01316 -0.01155 -3.13605 D82 -3.13268 -0.00019 0.00032 -0.00243 -0.00212 -3.13480 D83 -0.93698 0.00144 0.00034 0.00315 0.00349 -0.93349 D84 1.11383 0.00003 0.00113 -0.01053 -0.00940 1.10442 D85 1.44324 0.00144 -0.00117 0.00700 0.00583 1.44907 D86 -2.74721 0.00079 -0.00115 0.00847 0.00732 -2.73989 D87 -0.61675 -0.00013 -0.00150 0.00485 0.00335 -0.61341 D88 1.60776 -0.00237 -0.01567 -0.12905 -0.14467 1.46309 D89 -0.49023 -0.00086 -0.01930 -0.08895 -0.10836 -0.59859 D90 -0.55102 -0.00254 -0.01539 -0.13424 -0.14951 -0.70052 D91 -2.64901 -0.00103 -0.01902 -0.09414 -0.11319 -2.76220 D92 -2.59745 -0.00067 -0.01579 -0.13042 -0.14615 -2.74359 D93 1.58775 0.00085 -0.01942 -0.09032 -0.10983 1.47792 D94 0.99837 -0.00034 0.00056 -0.01173 -0.01119 0.98718 D95 -1.24773 -0.00013 0.00029 -0.01114 -0.01086 -1.25859 D96 3.01854 0.00008 0.00031 -0.01070 -0.01040 3.00814 D97 1.21311 0.00024 0.00095 0.00166 0.00260 1.21571 D98 -2.84874 -0.00012 0.00079 0.00179 0.00257 -2.84616 D99 -0.82345 0.00012 0.00086 0.00210 0.00296 -0.82049 D100 -2.90480 0.00070 0.00098 0.00010 0.00107 -2.90373 D101 -0.68346 0.00034 0.00082 0.00022 0.00105 -0.68241 D102 1.34183 0.00058 0.00089 0.00054 0.00143 1.34326 D103 -0.81057 0.00011 0.00126 0.00123 0.00248 -0.80808 D104 1.41077 -0.00025 0.00110 0.00135 0.00246 1.41323 D105 -2.84713 -0.00002 0.00117 0.00167 0.00284 -2.84429 D106 2.44869 0.00022 -0.00155 0.00298 0.00142 2.45011 D107 0.32354 0.00012 -0.00165 0.00432 0.00268 0.32622 D108 -1.76342 0.00072 -0.00177 0.00363 0.00186 -1.76156 D109 0.97785 -0.00018 0.00036 0.00161 0.00197 0.97982 D110 -1.11004 0.00021 0.00103 -0.00069 0.00035 -1.10969 D111 3.10654 0.00124 0.00040 0.00386 0.00426 3.11080 D112 -1.16727 -0.00142 -0.00098 -0.00118 -0.00215 -1.16943 D113 0.98709 -0.00138 -0.00139 0.00019 -0.00119 0.98590 D114 3.08284 -0.00176 -0.00126 0.00018 -0.00107 3.08177 D115 0.96801 0.00111 -0.00134 0.00411 0.00277 0.97078 D116 3.12238 0.00116 -0.00175 0.00547 0.00372 3.12610 D117 -1.06506 0.00077 -0.00163 0.00547 0.00385 -1.06121 D118 2.97224 -0.00039 -0.00048 0.00063 0.00014 2.97239 D119 -1.15658 -0.00034 -0.00088 0.00199 0.00110 -1.15547 D120 0.93917 -0.00073 -0.00076 0.00199 0.00123 0.94040 D121 -0.25292 0.00022 -0.00072 0.00058 -0.00015 -0.25307 D122 1.83229 0.00003 -0.00054 0.00069 0.00016 1.83244 D123 -2.31658 0.00008 -0.00058 0.00023 -0.00035 -2.31693 D124 1.99447 0.00045 -0.00057 -0.00029 -0.00086 1.99361 D125 -2.20351 0.00025 -0.00038 -0.00017 -0.00056 -2.20407 D126 -0.06919 0.00031 -0.00043 -0.00064 -0.00107 -0.07025 D127 -2.23020 0.00002 -0.00056 -0.00013 -0.00069 -2.23090 D128 -0.14500 -0.00018 -0.00038 -0.00001 -0.00039 -0.14539 D129 1.98932 -0.00012 -0.00042 -0.00048 -0.00090 1.98843 D130 -1.05639 -0.00007 0.00037 0.00007 0.00044 -1.05595 D131 1.07414 0.00015 0.00016 0.00084 0.00099 1.07513 D132 3.11588 0.00005 0.00035 0.00045 0.00079 3.11667 D133 2.98648 -0.00010 0.00030 -0.00110 -0.00079 2.98569 D134 -1.16618 0.00012 0.00009 -0.00034 -0.00024 -1.16641 D135 0.87556 0.00003 0.00028 -0.00073 -0.00044 0.87513 D136 0.92318 -0.00008 0.00037 -0.00108 -0.00071 0.92247 D137 3.05371 0.00014 0.00016 -0.00032 -0.00016 3.05355 D138 -1.18774 0.00004 0.00035 -0.00071 -0.00036 -1.18809 D139 -0.77625 0.00038 0.00014 0.00399 0.00414 -0.77212 D140 -2.92721 0.00012 0.00018 0.00289 0.00307 -2.92414 D141 1.30148 0.00021 0.00011 0.00323 0.00334 1.30482 D142 -2.92542 -0.00001 0.00060 0.00322 0.00382 -2.92160 D143 1.20681 -0.00028 0.00064 0.00212 0.00276 1.20957 D144 -0.84768 -0.00019 0.00057 0.00246 0.00303 -0.84466 D145 1.25763 0.00033 0.00026 0.00240 0.00266 1.26029 D146 -0.89332 0.00007 0.00029 0.00130 0.00159 -0.89173 D147 -2.94782 0.00016 0.00023 0.00163 0.00186 -2.94596 D148 2.86137 0.00017 -0.00074 -0.00042 -0.00116 2.86021 D149 -1.36798 -0.00013 -0.00039 0.00042 0.00003 -1.36795 D150 -1.28255 0.00043 -0.00145 0.00039 -0.00106 -1.28362 D151 0.77128 0.00013 -0.00110 0.00123 0.00012 0.77141 D152 0.82724 0.00010 -0.00099 0.00084 -0.00014 0.82709 D153 2.88107 -0.00020 -0.00064 0.00168 0.00104 2.88212 D154 1.14033 -0.00001 -0.00016 -0.00113 -0.00130 1.13903 D155 -2.96543 -0.00200 -0.00029 -0.00251 -0.00281 -2.96824 D156 -0.92978 -0.00068 -0.00011 -0.00171 -0.00182 -0.93159 D157 -0.93308 -0.00115 0.00082 -0.00297 -0.00214 -0.93522 D158 -3.06417 -0.00084 0.00057 -0.00237 -0.00180 -3.06597 D159 1.14004 -0.00064 0.00069 -0.00258 -0.00189 1.13816 D160 -3.06974 -0.00053 0.00112 -0.00415 -0.00303 -3.07277 D161 1.08236 -0.00022 0.00087 -0.00355 -0.00269 1.07967 D162 -0.99662 -0.00002 0.00099 -0.00376 -0.00277 -0.99939 D163 1.09238 -0.00049 0.00121 -0.00439 -0.00318 1.08920 D164 -1.03871 -0.00019 0.00096 -0.00380 -0.00283 -1.04154 D165 -3.11768 0.00002 0.00109 -0.00400 -0.00292 -3.12060 D166 -2.96609 -0.00021 -0.00135 -0.00395 -0.00529 -2.97138 D167 -0.83051 0.00040 -0.00127 -0.00287 -0.00414 -0.83464 D168 1.26042 0.00015 -0.00147 -0.00323 -0.00470 1.25572 D169 1.08253 0.00006 -0.00029 -0.00109 -0.00137 1.08116 D170 -3.08167 0.00002 -0.00022 0.00040 0.00017 -3.08150 D171 -1.04747 0.00012 -0.00025 0.00022 -0.00004 -1.04751 D172 2.94453 0.00023 0.00073 -0.00449 -0.00376 2.94077 D173 0.82509 0.00002 0.00072 -0.00523 -0.00451 0.82058 D174 -1.26334 0.00016 0.00077 -0.00490 -0.00413 -1.26747 D175 -1.01638 0.00011 -0.00038 0.00100 0.00063 -1.01576 D176 -3.07346 -0.00027 -0.00050 0.00031 -0.00018 -3.07364 D177 1.05355 -0.00008 -0.00064 0.00091 0.00027 1.05382 D178 -3.09711 0.00043 -0.00020 0.00225 0.00206 -3.09505 D179 1.12901 0.00005 -0.00032 0.00156 0.00125 1.13025 D180 -1.02717 0.00024 -0.00045 0.00216 0.00170 -1.02547 D181 1.05264 0.00033 -0.00026 0.00204 0.00178 1.05443 D182 -1.00443 -0.00005 -0.00038 0.00135 0.00097 -1.00346 D183 3.12257 0.00014 -0.00052 0.00195 0.00143 3.12400 D184 1.07163 0.00012 -0.00075 -0.00928 -0.01004 1.06159 D185 3.13023 0.00049 -0.00062 -0.00678 -0.00740 3.12283 D186 -1.10226 0.00022 -0.00072 -0.00833 -0.00904 -1.11130 D187 -3.11606 -0.00039 -0.00081 -0.00871 -0.00952 -3.12558 D188 -1.05746 -0.00002 -0.00067 -0.00621 -0.00688 -1.06434 D189 0.99324 -0.00029 -0.00078 -0.00775 -0.00853 0.98471 D190 -0.97386 -0.00047 -0.00091 -0.00942 -0.01033 -0.98419 D191 1.08474 -0.00010 -0.00078 -0.00691 -0.00769 1.07705 D192 3.13544 -0.00037 -0.00088 -0.00846 -0.00934 3.12610 D193 0.95512 0.00002 -0.00007 -0.00056 -0.00063 0.95449 D194 3.08019 0.00022 0.00001 -0.00157 -0.00157 3.07862 D195 -1.12159 -0.00005 0.00020 -0.00129 -0.00110 -1.12270 D196 3.04102 -0.00048 0.00003 -0.00298 -0.00295 3.03806 D197 -1.11710 -0.00028 0.00010 -0.00399 -0.00389 -1.12099 D198 0.96430 -0.00054 0.00029 -0.00372 -0.00342 0.96088 D199 -1.12157 -0.00020 -0.00004 -0.00273 -0.00277 -1.12434 D200 1.00349 0.00000 0.00004 -0.00374 -0.00370 0.99979 D201 3.08490 -0.00027 0.00023 -0.00347 -0.00324 3.08166 D202 -3.12776 -0.00048 0.00135 0.02413 0.02548 -3.10228 D203 1.02880 0.00044 0.00116 0.02642 0.02758 1.05638 D204 -1.06958 -0.00039 0.00127 0.02619 0.02746 -1.04213 D205 -1.62086 0.00057 -0.00229 -0.00218 -0.00447 -1.62533 D206 2.58269 -0.00004 -0.00224 -0.00237 -0.00461 2.57808 D207 0.52294 0.00043 -0.00228 -0.00234 -0.00462 0.51832 D208 -1.43620 0.00030 -0.00125 -0.01892 -0.02017 -1.45637 D209 2.75523 0.00055 -0.00055 -0.02277 -0.02332 2.73191 D210 2.79369 -0.00025 -0.00122 -0.02329 -0.02451 2.76918 D211 0.70193 0.00000 -0.00052 -0.02713 -0.02766 0.67427 D212 0.70319 0.00045 -0.00147 -0.02050 -0.02196 0.68123 D213 -1.38857 0.00070 -0.00076 -0.02435 -0.02511 -1.41368 Item Value Threshold Converged? Maximum Force 0.004336 0.002500 NO RMS Force 0.000808 0.001667 YES Maximum Displacement 0.244370 0.010000 NO RMS Displacement 0.052453 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891246 1.356183 0.062030 2 6 0 -0.462493 0.636632 0.098532 3 8 0 1.858649 0.447024 -0.485908 4 6 0 0.910217 2.631763 -0.801977 5 6 0 -1.609960 1.621749 0.386966 6 8 0 -0.435520 -0.357087 1.108567 7 6 0 2.741877 -0.158832 0.395446 8 6 0 -0.242244 3.562451 -0.404248 9 7 0 2.189611 3.347430 -0.775481 10 8 0 -2.902200 0.991847 0.431995 11 6 0 -1.603727 2.864333 -0.528192 12 8 0 3.865729 0.738105 0.510193 13 6 0 3.190090 -1.522614 -0.191561 14 6 0 -3.412882 0.424771 -0.736321 15 7 0 -2.735576 3.761250 -0.274976 16 6 0 5.158114 0.197508 0.748899 17 6 0 4.355303 -1.267678 -1.161303 18 8 0 2.131564 -2.205123 -0.817237 19 8 0 -2.918086 -0.894097 -0.973255 20 6 0 -4.940943 0.356452 -0.604066 21 6 0 5.574353 -0.843340 -0.339435 22 6 0 5.323856 -0.338650 2.174481 23 7 0 4.532306 -2.439385 -2.020998 24 6 0 -3.156805 -1.803932 0.113209 25 6 0 -5.325443 -0.638156 0.491059 26 8 0 -5.463442 1.646986 -0.347750 27 8 0 6.534918 -0.336176 -1.261382 28 8 0 5.122586 0.736996 3.074025 29 6 0 -4.673349 -2.000682 0.249713 30 6 0 -2.357106 -3.066094 -0.196150 31 8 0 -6.748804 -0.729411 0.492088 32 8 0 -5.025241 -2.826700 1.368322 33 7 0 -0.922813 -2.731323 -0.276672 34 1 0 1.172101 1.622405 1.091610 35 1 0 -0.606266 0.176736 -0.887226 36 1 0 0.746662 2.313583 -1.841987 37 1 0 -1.474342 1.967002 1.420963 38 1 0 -0.508532 -1.243645 0.678006 39 1 0 2.267540 -0.289374 1.374862 40 1 0 -0.098821 3.910003 0.632930 41 1 0 -0.218933 4.452101 -1.041330 42 1 0 2.932327 2.662654 -0.922186 43 1 0 2.346834 3.698378 0.171198 44 1 0 -1.698652 2.531809 -1.572775 45 1 0 3.566908 -2.135000 0.649948 46 1 0 -3.130652 0.998157 -1.625016 47 1 0 -2.516938 4.381661 0.503903 48 1 0 -3.562878 3.229897 -0.013215 49 1 0 5.821500 1.063973 0.649980 50 1 0 4.073995 -0.431742 -1.809761 51 1 0 2.550348 -2.596853 -1.612792 52 1 0 -5.327117 -0.035092 -1.558908 53 1 0 5.977874 -1.744683 0.158285 54 1 0 4.612134 -1.159080 2.361997 55 1 0 6.340121 -0.761869 2.269612 56 1 0 5.103360 -2.198120 -2.827434 57 1 0 5.025953 -3.180510 -1.523058 58 1 0 -2.766527 -1.367349 1.038692 59 1 0 -4.967082 -0.253803 1.456345 60 1 0 -6.398348 1.510026 -0.120856 61 1 0 7.341233 -0.109728 -0.772575 62 1 0 5.044593 0.373321 3.968349 63 1 0 -5.072574 -2.422298 -0.684351 64 1 0 -2.503651 -3.773991 0.626104 65 1 0 -2.743657 -3.532599 -1.117342 66 1 0 -6.974212 -1.336241 1.216372 67 1 0 -5.100014 -3.741032 1.060331 68 1 0 -0.692642 -2.377408 -1.201886 69 1 0 -0.328195 -3.537197 -0.099649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2248838 0.0656212 0.0567790 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4067.0070420081 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92792572 A.U. after 12 cycles Convg = 0.3505D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004840906 RMS 0.000766874 Step number 70 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.12D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00140 0.00150 0.00281 0.00330 0.00360 Eigenvalues --- 0.00485 0.00540 0.00564 0.00666 0.00701 Eigenvalues --- 0.00767 0.00813 0.00891 0.00993 0.01082 Eigenvalues --- 0.01194 0.01281 0.01299 0.01352 0.01407 Eigenvalues --- 0.01522 0.01595 0.01825 0.02045 0.02289 Eigenvalues --- 0.02861 0.02917 0.03089 0.03264 0.03450 Eigenvalues --- 0.03585 0.03815 0.03957 0.04139 0.04148 Eigenvalues --- 0.04211 0.04272 0.04361 0.04409 0.04517 Eigenvalues --- 0.04621 0.04662 0.04764 0.04807 0.04826 Eigenvalues --- 0.04885 0.04985 0.04993 0.05086 0.05153 Eigenvalues --- 0.05228 0.05242 0.05292 0.05351 0.05441 Eigenvalues --- 0.05521 0.05605 0.05691 0.05762 0.05827 Eigenvalues --- 0.05880 0.05935 0.06028 0.06297 0.06440 Eigenvalues --- 0.06596 0.06624 0.06783 0.06805 0.07008 Eigenvalues --- 0.07117 0.07292 0.07413 0.07549 0.08012 Eigenvalues --- 0.08148 0.08456 0.08503 0.09036 0.09223 Eigenvalues --- 0.09496 0.09959 0.10417 0.10463 0.10875 Eigenvalues --- 0.11158 0.11851 0.12404 0.12701 0.12960 Eigenvalues --- 0.13718 0.14392 0.15136 0.15325 0.15659 Eigenvalues --- 0.15857 0.15953 0.16008 0.16019 0.16039 Eigenvalues --- 0.16075 0.16132 0.16162 0.16236 0.16374 Eigenvalues --- 0.16397 0.16452 0.16567 0.16796 0.17142 Eigenvalues --- 0.17467 0.17793 0.18269 0.18529 0.19288 Eigenvalues --- 0.19370 0.19619 0.19783 0.20649 0.20937 Eigenvalues --- 0.21056 0.21424 0.22203 0.22410 0.23727 Eigenvalues --- 0.25319 0.25710 0.26149 0.26625 0.26810 Eigenvalues --- 0.26988 0.27154 0.27291 0.27384 0.27602 Eigenvalues --- 0.28034 0.28106 0.28834 0.29195 0.29613 Eigenvalues --- 0.30652 0.32656 0.33271 0.34015 0.34144 Eigenvalues --- 0.34164 0.34209 0.34292 0.34300 0.34326 Eigenvalues --- 0.34364 0.34415 0.34420 0.34437 0.34464 Eigenvalues --- 0.34511 0.34565 0.34589 0.34649 0.34748 Eigenvalues --- 0.34807 0.35138 0.35268 0.35425 0.35768 Eigenvalues --- 0.35987 0.36408 0.36743 0.37768 0.38246 Eigenvalues --- 0.38423 0.38977 0.39792 0.40233 0.40781 Eigenvalues --- 0.41274 0.41580 0.41828 0.41924 0.42873 Eigenvalues --- 0.43691 0.43914 0.43986 0.44047 0.44065 Eigenvalues --- 0.44125 0.44261 0.44641 0.45158 0.46966 Eigenvalues --- 0.49421 0.51352 0.51422 0.51478 0.51565 Eigenvalues --- 0.51613 0.51927 0.54395 0.70301 1.18018 Eigenvalues --- 2.985331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.895 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.47612 -2.47612 Cosine: 0.895 > 0.500 Length: 1.117 GDIIS step was calculated using 2 of the last 70 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.04109011 RMS(Int)= 0.00273778 Iteration 2 RMS(Cart)= 0.00278012 RMS(Int)= 0.00006511 Iteration 3 RMS(Cart)= 0.00003191 RMS(Int)= 0.00005597 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005597 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89794 0.00021 0.00092 0.00105 0.00198 2.89992 R2 2.71403 0.00095 0.00154 -0.00008 0.00147 2.71549 R3 2.91163 -0.00079 -0.00005 -0.00042 -0.00045 2.91119 R4 2.07852 -0.00018 -0.00021 0.00006 -0.00015 2.07837 R5 2.90940 -0.00064 -0.00022 0.00009 -0.00016 2.90924 R6 2.67807 0.00032 -0.00026 0.00100 0.00074 2.67880 R7 2.07345 0.00027 -0.00112 -0.00004 -0.00116 2.07229 R8 2.62116 -0.00124 -0.00049 -0.00070 -0.00119 2.61997 R9 2.89846 0.00001 0.00037 -0.00095 -0.00055 2.89791 R10 2.77071 -0.00049 -0.00014 -0.00009 -0.00023 2.77048 R11 2.07836 -0.00011 0.00041 0.00003 0.00044 2.07881 R12 2.71798 0.00283 0.00074 0.00033 0.00107 2.71905 R13 2.91629 0.00252 0.00065 0.00332 0.00393 2.92022 R14 2.07590 -0.00036 0.00018 0.00027 0.00045 2.07635 R15 1.86758 0.00266 -0.00073 0.00021 -0.00052 1.86706 R16 2.72587 -0.00050 0.00035 -0.00018 0.00016 2.72602 R17 2.93083 0.00069 -0.00042 0.00036 -0.00006 2.93076 R18 2.07121 0.00012 0.00038 -0.00064 -0.00026 2.07095 R19 2.90082 -0.00203 0.00180 -0.00325 -0.00145 2.89937 R20 2.08479 -0.00020 0.00064 -0.00003 0.00061 2.08540 R21 2.06827 0.00039 -0.00087 -0.00013 -0.00100 2.06727 R22 1.92907 0.00003 0.00009 -0.00009 -0.00000 1.92906 R23 1.93093 0.00013 0.00014 -0.00006 0.00009 1.93102 R24 2.63705 0.00258 -0.00236 0.00068 -0.00168 2.63537 R25 2.77066 -0.00106 -0.00011 0.00115 0.00104 2.77170 R26 2.07933 0.00044 -0.00195 0.00007 -0.00188 2.07746 R27 2.68546 0.00095 0.00086 -0.00004 0.00082 2.68628 R28 2.90497 0.00034 -0.00015 0.00107 0.00093 2.90589 R29 2.65758 0.00152 0.00067 -0.00010 0.00057 2.65815 R30 2.09167 -0.00028 -0.00043 0.00025 -0.00018 2.09149 R31 2.69931 -0.00011 0.00219 -0.00069 0.00150 2.70082 R32 2.90129 0.00056 0.00019 -0.00152 -0.00133 2.89996 R33 2.06854 -0.00053 0.00026 0.00019 0.00045 2.06899 R34 1.92656 -0.00020 0.00318 0.00105 0.00423 1.93079 R35 1.92277 0.00152 0.00169 0.00110 0.00279 1.92557 R36 2.95251 -0.00041 -0.00019 0.00004 -0.00015 2.95236 R37 2.89518 0.00026 0.00073 0.00007 0.00081 2.89599 R38 2.07063 0.00016 -0.00002 -0.00002 -0.00005 2.07059 R39 2.89172 0.00002 -0.00046 -0.00002 -0.00048 2.89124 R40 2.76656 0.00084 -0.00045 0.00057 0.00012 2.76668 R41 2.06873 0.00005 -0.00002 -0.00008 -0.00011 2.06862 R42 1.85322 0.00062 0.00008 0.00022 0.00031 1.85353 R43 2.71568 0.00082 -0.00050 -0.00059 -0.00109 2.71459 R44 2.88849 -0.00067 0.00034 -0.00052 -0.00018 2.88831 R45 2.67527 -0.00049 -0.00026 -0.00007 -0.00034 2.67493 R46 2.08227 0.00017 0.00029 0.00002 0.00031 2.08258 R47 2.69237 0.00011 0.00016 -0.00025 -0.00009 2.69228 R48 2.08981 0.00019 -0.00017 0.00034 0.00017 2.08998 R49 2.67695 -0.00015 -0.00009 -0.00024 -0.00033 2.67662 R50 2.08283 -0.00056 -0.00007 -0.00024 -0.00031 2.08252 R51 2.08809 -0.00004 -0.00006 0.00006 -0.00000 2.08809 R52 1.92219 0.00004 0.00004 -0.00002 0.00002 1.92221 R53 1.92798 0.00020 -0.00007 0.00014 0.00007 1.92805 R54 2.90136 -0.00059 0.00014 0.00025 0.00038 2.90174 R55 2.88347 -0.00023 0.00075 -0.00018 0.00057 2.88405 R56 2.06961 -0.00008 0.00006 0.00027 0.00033 2.06994 R57 2.89070 -0.00058 0.00103 -0.00010 0.00093 2.89163 R58 2.69529 -0.00044 0.00118 -0.00032 0.00085 2.69614 R59 2.07692 0.00022 -0.00066 0.00016 -0.00050 2.07642 R60 1.83633 0.00026 0.00035 0.00012 0.00047 1.83680 R61 1.83250 0.00009 0.00003 -0.00000 0.00003 1.83253 R62 1.83036 0.00004 0.00001 -0.00004 -0.00002 1.83034 R63 2.71057 0.00010 -0.00001 -0.00020 -0.00021 2.71036 R64 2.07837 0.00026 -0.00007 0.00004 -0.00002 2.07834 R65 2.78743 -0.00248 -0.00039 -0.00195 -0.00233 2.78510 R66 2.06896 0.00030 -0.00004 0.00005 0.00001 2.06898 R67 2.08354 -0.00003 -0.00021 -0.00012 -0.00033 2.08321 R68 1.83570 -0.00034 -0.00097 -0.00031 -0.00128 1.83442 R69 1.82870 0.00012 -0.00005 -0.00003 -0.00008 1.82862 R70 1.92182 -0.00065 -0.00075 -0.00016 -0.00091 1.92091 R71 1.92190 -0.00109 -0.00085 -0.00018 -0.00103 1.92087 A1 1.88249 -0.00006 -0.00330 0.00203 -0.00127 1.88122 A2 1.99618 0.00039 0.00091 0.00035 0.00122 1.99740 A3 1.89304 -0.00071 -0.00066 -0.00071 -0.00136 1.89168 A4 1.87742 -0.00016 0.00386 -0.00119 0.00269 1.88011 A5 1.91596 -0.00016 -0.00075 -0.00111 -0.00188 1.91408 A6 1.89799 0.00069 -0.00011 0.00056 0.00047 1.89845 A7 1.94138 -0.00028 0.00327 -0.00284 0.00035 1.94173 A8 1.90623 -0.00182 0.00342 -0.00111 0.00235 1.90858 A9 1.86602 0.00079 0.00084 0.00077 0.00162 1.86764 A10 1.90639 0.00176 -0.00469 0.00236 -0.00231 1.90408 A11 1.91649 -0.00081 -0.00166 0.00086 -0.00079 1.91569 A12 1.92719 0.00032 -0.00099 -0.00011 -0.00113 1.92606 A13 2.05217 -0.00135 0.00138 0.00102 0.00240 2.05457 A14 1.92590 0.00078 -0.00020 0.00031 0.00009 1.92599 A15 1.98746 -0.00002 0.00124 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0.00014 0.00712 0.00726 1.83970 D123 -2.31693 0.00007 -0.00032 0.00775 0.00743 -2.30950 D124 1.99361 0.00042 -0.00079 0.00652 0.00573 1.99934 D125 -2.20407 0.00029 -0.00051 0.00675 0.00624 -2.19783 D126 -0.07025 0.00031 -0.00098 0.00739 0.00641 -0.06384 D127 -2.23090 -0.00001 -0.00064 0.00649 0.00586 -2.22504 D128 -0.14539 -0.00014 -0.00036 0.00673 0.00637 -0.13902 D129 1.98843 -0.00012 -0.00083 0.00736 0.00654 1.99496 D130 -1.05595 -0.00006 0.00040 0.00697 0.00737 -1.04859 D131 1.07513 0.00012 0.00091 0.00795 0.00886 1.08399 D132 3.11667 0.00004 0.00073 0.00648 0.00720 3.12387 D133 2.98569 -0.00009 -0.00073 0.00754 0.00682 2.99251 D134 -1.16641 0.00009 -0.00022 0.00853 0.00831 -1.15810 D135 0.87513 0.00001 -0.00040 0.00705 0.00666 0.88178 D136 0.92247 -0.00006 -0.00065 0.00765 0.00700 0.92947 D137 3.05355 0.00012 -0.00015 0.00864 0.00849 3.06204 D138 -1.18809 0.00004 -0.00033 0.00716 0.00683 -1.18126 D139 -0.77212 0.00028 0.00381 -0.00537 -0.00155 -0.77367 D140 -2.92414 0.00009 0.00282 -0.00570 -0.00287 -2.92701 D141 1.30482 0.00016 0.00307 -0.00574 -0.00267 1.30215 D142 -2.92160 -0.00007 0.00352 -0.00434 -0.00082 -2.92242 D143 1.20957 -0.00026 0.00254 -0.00468 -0.00214 1.20743 D144 -0.84466 -0.00019 0.00278 -0.00472 -0.00193 -0.84659 D145 1.26029 0.00033 0.00244 -0.00402 -0.00157 1.25871 D146 -0.89173 0.00014 0.00146 -0.00435 -0.00289 -0.89463 D147 -2.94596 0.00021 0.00171 -0.00440 -0.00269 -2.94865 D148 2.86021 0.00024 -0.00106 -0.00113 -0.00219 2.85802 D149 -1.36795 -0.00009 0.00003 -0.00307 -0.00304 -1.37098 D150 -1.28362 0.00043 -0.00098 -0.00162 -0.00260 -1.28622 D151 0.77141 0.00011 0.00011 -0.00356 -0.00345 0.76796 D152 0.82709 0.00006 -0.00013 -0.00219 -0.00233 0.82476 D153 2.88212 -0.00026 0.00096 -0.00414 -0.00318 2.87894 D154 1.13903 0.00023 -0.00120 -0.00466 -0.00585 1.13317 D155 -2.96824 -0.00104 -0.00258 -0.00777 -0.01035 -2.97859 D156 -0.93159 -0.00032 -0.00167 -0.00587 -0.00755 -0.93914 D157 -0.93522 -0.00077 -0.00197 -0.00512 -0.00708 -0.94231 D158 -3.06597 -0.00061 -0.00166 -0.00256 -0.00422 -3.07019 D159 1.13816 -0.00044 -0.00174 -0.00377 -0.00550 1.13265 D160 -3.07277 -0.00022 -0.00279 -0.00361 -0.00639 -3.07916 D161 1.07967 -0.00006 -0.00247 -0.00106 -0.00353 1.07614 D162 -0.99939 0.00011 -0.00255 -0.00226 -0.00481 -1.00420 D163 1.08920 -0.00024 -0.00292 -0.00425 -0.00717 1.08203 D164 -1.04154 -0.00008 -0.00261 -0.00170 -0.00431 -1.04586 D165 -3.12060 0.00009 -0.00269 -0.00290 -0.00559 -3.12620 D166 -2.97138 -0.00007 -0.00487 -0.00169 -0.00656 -2.97794 D167 -0.83464 0.00027 -0.00381 -0.00158 -0.00539 -0.84003 D168 1.25572 0.00026 -0.00433 0.00003 -0.00429 1.25143 D169 1.08116 0.00009 -0.00127 0.00146 0.00021 1.08137 D170 -3.08150 0.00002 0.00016 0.00100 0.00115 -3.08035 D171 -1.04751 0.00012 -0.00003 0.00069 0.00066 -1.04685 D172 2.94077 0.00018 -0.00346 0.00023 -0.00323 2.93753 D173 0.82058 0.00013 -0.00415 0.00047 -0.00368 0.81690 D174 -1.26747 0.00016 -0.00380 0.00016 -0.00364 -1.27111 D175 -1.01576 -0.00001 0.00058 0.00351 0.00409 -1.01167 D176 -3.07364 -0.00022 -0.00017 0.00141 0.00124 -3.07240 D177 1.05382 -0.00010 0.00025 0.00289 0.00313 1.05695 D178 -3.09505 0.00031 0.00190 0.00611 0.00801 -3.08704 D179 1.13025 0.00009 0.00115 0.00401 0.00516 1.13542 D180 -1.02547 0.00021 0.00157 0.00548 0.00705 -1.01842 D181 1.05443 0.00027 0.00164 0.00511 0.00675 1.06118 D182 -1.00346 0.00005 0.00090 0.00301 0.00391 -0.99955 D183 3.12400 0.00017 0.00131 0.00449 0.00580 3.12979 D184 1.06159 0.00024 -0.00924 -0.00493 -0.01418 1.04741 D185 3.12283 0.00039 -0.00681 -0.00432 -0.01113 3.11170 D186 -1.11130 0.00030 -0.00832 -0.00356 -0.01188 -1.12318 D187 -3.12558 -0.00020 -0.00876 -0.00565 -0.01442 -3.14000 D188 -1.06434 -0.00005 -0.00633 -0.00504 -0.01137 -1.07571 D189 0.98471 -0.00014 -0.00785 -0.00428 -0.01212 0.97259 D190 -0.98419 -0.00017 -0.00951 -0.00579 -0.01531 -0.99950 D191 1.07705 -0.00002 -0.00708 -0.00518 -0.01226 1.06479 D192 3.12610 -0.00010 -0.00860 -0.00442 -0.01301 3.11309 D193 0.95449 0.00011 -0.00058 0.00016 -0.00042 0.95407 D194 3.07862 0.00016 -0.00144 -0.00059 -0.00203 3.07659 D195 -1.12270 -0.00004 -0.00101 0.00053 -0.00048 -1.12318 D196 3.03806 -0.00030 -0.00272 -0.00349 -0.00622 3.03185 D197 -1.12099 -0.00025 -0.00358 -0.00425 -0.00782 -1.12881 D198 0.96088 -0.00045 -0.00315 -0.00312 -0.00628 0.95460 D199 -1.12434 -0.00001 -0.00255 -0.00148 -0.00403 -1.12837 D200 0.99979 0.00004 -0.00341 -0.00223 -0.00564 0.99415 D201 3.08166 -0.00016 -0.00298 -0.00111 -0.00409 3.07757 D202 -3.10228 -0.00048 0.02345 0.00485 0.02830 -3.07398 D203 1.05638 0.00014 0.02538 0.00918 0.03457 1.09094 D204 -1.04213 -0.00050 0.02527 0.00677 0.03203 -1.01009 D205 -1.62533 0.00039 -0.00412 -0.00683 -0.01096 -1.63629 D206 2.57808 0.00014 -0.00424 -0.00831 -0.01255 2.56553 D207 0.51832 0.00043 -0.00426 -0.00875 -0.01301 0.50531 D208 -1.45637 0.00029 -0.01856 0.00312 -0.01544 -1.47182 D209 2.73191 0.00049 -0.02146 0.00258 -0.01889 2.71302 D210 2.76918 0.00011 -0.02255 0.00291 -0.01964 2.74954 D211 0.67427 0.00032 -0.02545 0.00237 -0.02308 0.65119 D212 0.68123 0.00039 -0.02021 0.00205 -0.01816 0.66307 D213 -1.41368 0.00060 -0.02311 0.00152 -0.02160 -1.43528 Item Value Threshold Converged? Maximum Force 0.004841 0.002500 NO RMS Force 0.000767 0.001667 YES Maximum Displacement 0.288877 0.010000 NO RMS Displacement 0.041463 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889039 1.352977 0.069636 2 6 0 -0.467559 0.636871 0.111329 3 8 0 1.851757 0.437901 -0.478736 4 6 0 0.910109 2.628806 -0.793534 5 6 0 -1.612030 1.625818 0.398117 6 8 0 -0.445148 -0.353236 1.125561 7 6 0 2.746328 -0.158261 0.396775 8 6 0 -0.232995 3.566706 -0.386969 9 7 0 2.192918 3.338307 -0.774022 10 8 0 -2.907651 1.000680 0.427960 11 6 0 -1.600781 2.881310 -0.502776 12 8 0 3.870974 0.740202 0.491020 13 6 0 3.188675 -1.527524 -0.181771 14 6 0 -3.388642 0.409554 -0.739973 15 7 0 -2.709245 3.802098 -0.229406 16 6 0 5.168359 0.204897 0.716753 17 6 0 4.345339 -1.285096 -1.165629 18 8 0 2.123514 -2.212791 -0.793703 19 8 0 -2.894225 -0.915973 -0.942894 20 6 0 -4.919163 0.347066 -0.647382 21 6 0 5.572363 -0.851339 -0.361204 22 6 0 5.356158 -0.313253 2.146712 23 7 0 4.515120 -2.468317 -2.011000 24 6 0 -3.167183 -1.807474 0.149925 25 6 0 -5.337138 -0.620697 0.459334 26 8 0 -5.442679 1.645276 -0.437013 27 8 0 6.525210 -0.359997 -1.299508 28 8 0 5.156660 0.770037 3.037157 29 6 0 -4.687877 -1.991481 0.257172 30 6 0 -2.375832 -3.082136 -0.129722 31 8 0 -6.761151 -0.700986 0.423153 32 8 0 -5.064468 -2.797771 1.381974 33 7 0 -0.938527 -2.765068 -0.205457 34 1 0 1.173655 1.617075 1.098647 35 1 0 -0.615794 0.173099 -0.871264 36 1 0 0.738640 2.312882 -1.833206 37 1 0 -1.481365 1.962965 1.435673 38 1 0 -0.525265 -1.243219 0.704059 39 1 0 2.284972 -0.279952 1.383351 40 1 0 -0.078534 3.907937 0.651067 41 1 0 -0.210482 4.459818 -1.018298 42 1 0 2.932262 2.652299 -0.931593 43 1 0 2.360161 3.684117 0.172881 44 1 0 -1.716953 2.568694 -1.550311 45 1 0 3.572902 -2.133121 0.661176 46 1 0 -3.083027 0.961979 -1.634486 47 1 0 -2.545116 4.260369 0.668915 48 1 0 -3.576951 3.278318 -0.124364 49 1 0 5.827837 1.071575 0.596202 50 1 0 4.057884 -0.457330 -1.821730 51 1 0 2.539340 -2.620644 -1.582884 52 1 0 -5.279807 -0.065531 -1.603530 53 1 0 5.978477 -1.746384 0.145887 54 1 0 4.654869 -1.138386 2.351165 55 1 0 6.377297 -0.726452 2.233289 56 1 0 5.076982 -2.237666 -2.826954 57 1 0 5.016212 -3.200756 -1.507599 58 1 0 -2.793460 -1.362715 1.078553 59 1 0 -5.001486 -0.221597 1.426496 60 1 0 -6.385557 1.518682 -0.237690 61 1 0 7.336866 -0.128959 -0.821786 62 1 0 5.090021 0.414664 3.935713 63 1 0 -5.070207 -2.426749 -0.677682 64 1 0 -2.536109 -3.776213 0.701710 65 1 0 -2.759427 -3.558876 -1.046690 66 1 0 -7.015865 -1.268120 1.168674 67 1 0 -5.147784 -3.714592 1.083868 68 1 0 -0.687699 -2.444288 -1.136834 69 1 0 -0.354725 -3.569272 0.008243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2245718 0.0655892 0.0566519 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4064.8116961942 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92912406 A.U. after 12 cycles Convg = 0.1422D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003404513 RMS 0.000624993 Step number 71 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.45D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00147 0.00220 0.00286 0.00331 0.00361 Eigenvalues --- 0.00496 0.00549 0.00563 0.00676 0.00702 Eigenvalues --- 0.00766 0.00822 0.00884 0.00995 0.01070 Eigenvalues --- 0.01203 0.01287 0.01296 0.01351 0.01397 Eigenvalues --- 0.01525 0.01594 0.01828 0.02047 0.02251 Eigenvalues --- 0.02862 0.02929 0.03089 0.03268 0.03422 Eigenvalues --- 0.03622 0.03848 0.04065 0.04134 0.04152 Eigenvalues --- 0.04206 0.04312 0.04375 0.04403 0.04518 Eigenvalues --- 0.04619 0.04666 0.04759 0.04806 0.04821 Eigenvalues --- 0.04880 0.04983 0.04985 0.05061 0.05154 Eigenvalues --- 0.05231 0.05243 0.05291 0.05361 0.05422 Eigenvalues --- 0.05493 0.05601 0.05696 0.05770 0.05825 Eigenvalues --- 0.05908 0.05942 0.06038 0.06276 0.06443 Eigenvalues --- 0.06606 0.06644 0.06754 0.06807 0.06980 Eigenvalues --- 0.07108 0.07285 0.07410 0.07560 0.08054 Eigenvalues --- 0.08169 0.08476 0.08497 0.09010 0.09238 Eigenvalues --- 0.09493 0.10023 0.10445 0.10486 0.10906 Eigenvalues --- 0.11154 0.11804 0.12339 0.12697 0.12968 Eigenvalues --- 0.13716 0.14386 0.15038 0.15571 0.15647 Eigenvalues --- 0.15849 0.15957 0.16005 0.16023 0.16039 Eigenvalues --- 0.16071 0.16124 0.16151 0.16195 0.16384 Eigenvalues --- 0.16395 0.16498 0.16564 0.16816 0.17086 Eigenvalues --- 0.17515 0.17717 0.18233 0.18454 0.19030 Eigenvalues --- 0.19366 0.19596 0.19776 0.20244 0.20759 Eigenvalues --- 0.20991 0.21438 0.21881 0.22341 0.23744 Eigenvalues --- 0.25315 0.25682 0.26162 0.26586 0.26815 Eigenvalues --- 0.26941 0.27135 0.27264 0.27371 0.27611 Eigenvalues --- 0.28027 0.28052 0.28866 0.29107 0.29237 Eigenvalues --- 0.30768 0.32660 0.33230 0.34039 0.34163 Eigenvalues --- 0.34167 0.34236 0.34291 0.34303 0.34327 Eigenvalues --- 0.34364 0.34408 0.34420 0.34429 0.34461 Eigenvalues --- 0.34517 0.34564 0.34594 0.34660 0.34750 Eigenvalues --- 0.34824 0.35168 0.35269 0.35386 0.35772 Eigenvalues --- 0.36104 0.36470 0.36749 0.37750 0.38266 Eigenvalues --- 0.38429 0.39040 0.39524 0.40263 0.40739 Eigenvalues --- 0.41254 0.41568 0.41863 0.41930 0.42845 Eigenvalues --- 0.43773 0.43916 0.43989 0.44050 0.44066 Eigenvalues --- 0.44123 0.44266 0.44612 0.45143 0.46892 Eigenvalues --- 0.49352 0.51324 0.51423 0.51480 0.51540 Eigenvalues --- 0.51630 0.51931 0.54281 0.70401 1.21713 Eigenvalues --- 2.987641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.919 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.96677 -0.96677 Cosine: 0.919 > 0.500 Length: 1.087 GDIIS step was calculated using 2 of the last 71 vectors. Iteration 1 RMS(Cart)= 0.04942984 RMS(Int)= 0.00155862 Iteration 2 RMS(Cart)= 0.00183736 RMS(Int)= 0.00007130 Iteration 3 RMS(Cart)= 0.00001112 RMS(Int)= 0.00007081 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89992 -0.00075 0.00191 0.00281 0.00475 2.90467 R2 2.71549 0.00044 0.00142 0.00164 0.00306 2.71855 R3 2.91119 -0.00077 -0.00043 -0.00264 -0.00305 2.90814 R4 2.07837 -0.00010 -0.00014 -0.00024 -0.00038 2.07799 R5 2.90924 -0.00039 -0.00015 0.00126 0.00110 2.91035 R6 2.67880 -0.00001 0.00071 0.00130 0.00202 2.68082 R7 2.07229 0.00053 -0.00112 0.00018 -0.00094 2.07135 R8 2.61997 -0.00136 -0.00115 -0.00175 -0.00291 2.61706 R9 2.89791 0.00018 -0.00053 -0.00163 -0.00216 2.89575 R10 2.77048 -0.00046 -0.00022 -0.00059 -0.00081 2.76966 R11 2.07881 -0.00014 0.00043 -0.00026 0.00016 2.07897 R12 2.71905 0.00239 0.00103 0.00229 0.00333 2.72238 R13 2.92022 0.00126 0.00380 0.00088 0.00466 2.92488 R14 2.07635 -0.00038 0.00044 -0.00063 -0.00019 2.07615 R15 1.86706 0.00267 -0.00050 0.00283 0.00232 1.86938 R16 2.72602 -0.00052 0.00015 0.00012 0.00027 2.72629 R17 2.93076 0.00059 -0.00006 -0.00021 -0.00025 2.93051 R18 2.07095 0.00035 -0.00025 -0.00101 -0.00126 2.06969 R19 2.89937 -0.00121 -0.00140 -0.00233 -0.00376 2.89561 R20 2.08540 -0.00028 0.00059 -0.00090 -0.00031 2.08509 R21 2.06727 0.00034 -0.00097 0.00062 -0.00035 2.06692 R22 1.92906 -0.00002 -0.00000 -0.00015 -0.00015 1.92891 R23 1.93102 0.00004 0.00009 -0.00011 -0.00003 1.93099 R24 2.63537 0.00210 -0.00162 0.00208 0.00046 2.63583 R25 2.77170 -0.00117 0.00101 0.00059 0.00160 2.77330 R26 2.07746 0.00059 -0.00181 0.00137 -0.00044 2.07701 R27 2.68628 0.00060 0.00079 0.00055 0.00132 2.68760 R28 2.90589 0.00018 0.00089 0.00029 0.00121 2.90710 R29 2.65815 0.00148 0.00055 0.00426 0.00482 2.66297 R30 2.09149 -0.00015 -0.00017 -0.00020 -0.00037 2.09112 R31 2.70082 -0.00089 0.00145 0.00041 0.00187 2.70268 R32 2.89996 0.00048 -0.00128 -0.00063 -0.00190 2.89806 R33 2.06899 -0.00039 0.00043 -0.00165 -0.00121 2.06778 R34 1.93079 -0.00066 0.00409 0.00046 0.00454 1.93533 R35 1.92557 0.00130 0.00270 0.00264 0.00534 1.93091 R36 2.95236 -0.00051 -0.00014 -0.00161 -0.00178 2.95058 R37 2.89599 0.00004 0.00078 0.00072 0.00150 2.89749 R38 2.07059 0.00015 -0.00004 0.00027 0.00022 2.07081 R39 2.89124 0.00006 -0.00046 -0.00119 -0.00164 2.88960 R40 2.76668 0.00082 0.00012 0.00313 0.00324 2.76993 R41 2.06862 0.00008 -0.00011 0.00015 0.00005 2.06867 R42 1.85353 0.00055 0.00030 0.00132 0.00162 1.85515 R43 2.71459 0.00069 -0.00105 0.00061 -0.00043 2.71416 R44 2.88831 -0.00055 -0.00018 -0.00131 -0.00150 2.88681 R45 2.67493 -0.00020 -0.00033 -0.00033 -0.00066 2.67427 R46 2.08258 0.00004 0.00030 0.00004 0.00034 2.08291 R47 2.69228 0.00015 -0.00009 0.00024 0.00015 2.69243 R48 2.08998 0.00016 0.00017 0.00036 0.00052 2.09051 R49 2.67662 -0.00016 -0.00032 -0.00078 -0.00110 2.67553 R50 2.08252 -0.00041 -0.00030 -0.00060 -0.00091 2.08161 R51 2.08809 0.00000 -0.00000 0.00006 0.00006 2.08814 R52 1.92221 0.00002 0.00002 0.00037 0.00038 1.92259 R53 1.92805 0.00018 0.00007 0.00067 0.00074 1.92879 R54 2.90174 -0.00029 0.00037 -0.00003 0.00033 2.90208 R55 2.88405 -0.00044 0.00055 -0.00165 -0.00110 2.88295 R56 2.06994 -0.00008 0.00032 0.00046 0.00078 2.07072 R57 2.89163 -0.00071 0.00090 -0.00266 -0.00176 2.88986 R58 2.69614 -0.00054 0.00082 -0.00021 0.00061 2.69675 R59 2.07642 0.00021 -0.00048 0.00055 0.00007 2.07649 R60 1.83680 0.00001 0.00046 0.00033 0.00079 1.83759 R61 1.83253 0.00009 0.00003 0.00021 0.00023 1.83276 R62 1.83034 0.00005 -0.00002 0.00026 0.00024 1.83057 R63 2.71036 0.00012 -0.00020 -0.00002 -0.00022 2.71013 R64 2.07834 0.00023 -0.00002 0.00046 0.00043 2.07878 R65 2.78510 -0.00187 -0.00225 -0.00776 -0.01002 2.77508 R66 2.06898 0.00022 0.00001 0.00105 0.00107 2.07004 R67 2.08321 0.00012 -0.00032 0.00081 0.00049 2.08370 R68 1.83442 0.00010 -0.00124 -0.00002 -0.00125 1.83317 R69 1.82862 0.00012 -0.00008 0.00045 0.00038 1.82899 R70 1.92091 -0.00039 -0.00088 -0.00002 -0.00089 1.92002 R71 1.92087 -0.00069 -0.00099 -0.00070 -0.00169 1.91918 A1 1.88122 -0.00040 -0.00122 0.00108 -0.00013 1.88109 A2 1.99740 0.00026 0.00118 0.00454 0.00568 2.00307 A3 1.89168 -0.00060 -0.00132 0.00036 -0.00096 1.89072 A4 1.88011 0.00006 0.00260 -0.00676 -0.00415 1.87596 A5 1.91408 -0.00006 -0.00181 -0.00077 -0.00260 1.91149 A6 1.89845 0.00072 0.00045 0.00136 0.00181 1.90026 A7 1.94173 0.00023 0.00033 0.00053 0.00082 1.94255 A8 1.90858 -0.00230 0.00228 -0.00592 -0.00364 1.90494 A9 1.86764 0.00045 0.00157 0.00042 0.00197 1.86961 A10 1.90408 0.00175 -0.00224 0.01206 0.00985 1.91392 A11 1.91569 -0.00071 -0.00077 -0.00931 -0.01006 1.90563 A12 1.92606 0.00054 -0.00110 0.00192 0.00084 1.92690 A13 2.05457 -0.00197 0.00232 -0.00081 0.00151 2.05608 A14 1.92599 0.00046 0.00009 0.00166 0.00172 1.92771 A15 1.98810 -0.00012 0.00062 -0.00287 -0.00222 1.98588 A16 1.86458 -0.00022 0.00065 0.00029 0.00092 1.86550 A17 1.93128 0.00004 -0.00212 -0.00041 -0.00254 1.92874 A18 1.88601 -0.00030 0.00103 0.00179 0.00282 1.88884 A19 1.86288 0.00011 -0.00011 -0.00025 -0.00037 1.86252 A20 1.97596 -0.00083 -0.00115 0.00025 -0.00089 1.97506 A21 1.99094 -0.00096 0.00718 -0.01362 -0.00652 1.98442 A22 1.85940 0.00070 -0.00082 0.01004 0.00924 1.86864 A23 1.95156 0.00160 -0.00333 0.00261 -0.00070 1.95086 A24 1.79344 -0.00022 0.00170 -0.00042 0.00125 1.79470 A25 1.87586 -0.00021 -0.00434 0.00345 -0.00086 1.87499 A26 1.89932 -0.00074 0.00564 -0.00013 0.00552 1.90484 A27 1.85093 0.00087 0.00143 -0.00206 -0.00062 1.85030 A28 1.90509 -0.00002 0.00050 -0.00017 0.00034 1.90544 A29 1.92262 -0.00037 0.00037 0.00504 0.00539 1.92801 A30 1.93039 -0.00052 0.00018 -0.00178 -0.00165 1.92875 A31 1.91618 -0.00066 -0.00165 -0.00474 -0.00636 1.90982 A32 1.93678 0.00070 -0.00072 0.00352 0.00279 1.93957 A33 1.95121 -0.00058 0.00185 -0.00269 -0.00091 1.95029 A34 1.91152 0.00064 -0.00318 0.00178 -0.00138 1.91014 A35 1.90813 -0.00008 0.00480 0.00225 0.00708 1.91521 A36 1.91124 -0.00034 -0.00059 -0.00124 -0.00183 1.90941 A37 1.91717 0.00041 -0.00213 -0.00083 -0.00293 1.91425 A38 1.86244 -0.00003 -0.00088 0.00090 0.00000 1.86244 A39 1.88226 -0.00021 0.00164 0.00006 0.00170 1.88396 A40 1.89580 0.00012 0.00068 0.00121 0.00188 1.89768 A41 1.82546 0.00007 0.00033 0.00231 0.00263 1.82809 A42 2.06844 0.00239 -0.00352 0.00526 0.00173 2.07017 A43 1.90226 0.00064 0.00362 0.00063 0.00426 1.90652 A44 1.97783 0.00225 0.00931 0.00643 0.01577 1.99360 A45 1.90044 -0.00054 0.00451 -0.00084 0.00362 1.90406 A46 1.95975 -0.00340 -0.01395 -0.01084 -0.02477 1.93498 A47 1.86833 0.00002 0.00259 -0.00603 -0.00354 1.86478 A48 1.85069 0.00098 -0.00601 0.01037 0.00408 1.85478 A49 2.07988 0.00078 0.00221 0.00578 0.00789 2.08777 A50 1.89023 -0.00012 0.00207 0.00201 0.00407 1.89430 A51 1.95672 0.00081 -0.00125 0.00133 0.00009 1.95682 A52 1.87339 0.00002 0.00087 0.00155 0.00241 1.87580 A53 1.94771 -0.00070 -0.00240 -0.00546 -0.00784 1.93987 A54 1.88855 0.00015 -0.00089 0.00205 0.00114 1.88969 A55 1.90461 -0.00015 0.00171 -0.00117 0.00054 1.90515 A56 1.97438 0.00071 0.00568 0.00173 0.00740 1.98178 A57 1.88674 0.00015 0.00053 0.00156 0.00208 1.88882 A58 1.95421 0.00007 0.00166 0.00342 0.00509 1.95930 A59 1.89212 -0.00054 -0.00219 -0.00018 -0.00239 1.88973 A60 1.82905 -0.00043 -0.00428 -0.00432 -0.00864 1.82041 A61 1.92649 -0.00001 -0.00168 -0.00253 -0.00425 1.92224 A62 1.90080 0.00074 -0.01498 0.00464 -0.01076 1.89004 A63 1.91779 -0.00231 -0.01296 -0.00776 -0.02114 1.89664 A64 1.85117 0.00037 -0.01908 -0.00286 -0.02293 1.82824 A65 1.96171 -0.00014 0.00244 0.00395 0.00631 1.96803 A66 1.96854 0.00034 -0.00050 0.00215 0.00171 1.97025 A67 1.80697 0.00007 -0.00063 -0.00099 -0.00162 1.80535 A68 1.96442 -0.00010 -0.00280 -0.00408 -0.00686 1.95755 A69 1.87885 0.00022 0.00059 0.00083 0.00144 1.88028 A70 1.87166 -0.00039 0.00111 -0.00195 -0.00085 1.87080 A71 1.88761 0.00027 0.00053 0.00096 0.00145 1.88906 A72 1.90631 0.00036 -0.00010 0.00108 0.00100 1.90731 A73 1.88091 -0.00002 -0.00036 0.00208 0.00172 1.88264 A74 2.02607 -0.00060 -0.00140 -0.00332 -0.00471 2.02136 A75 1.88741 0.00003 0.00025 -0.00014 0.00011 1.88752 A76 1.87077 -0.00001 0.00114 -0.00030 0.00082 1.87160 A77 1.80448 -0.00020 -0.00177 -0.00092 -0.00269 1.80179 A78 1.98432 -0.00003 0.00023 0.00041 0.00063 1.98495 A79 1.92007 0.00025 0.00121 0.00403 0.00522 1.92529 A80 1.91823 -0.00051 -0.00194 -0.00407 -0.00601 1.91221 A81 1.86427 0.00016 -0.00071 -0.00072 -0.00144 1.86283 A82 1.95191 0.00018 0.00140 -0.00245 -0.00103 1.95088 A83 1.87725 0.00002 0.00021 0.00377 0.00398 1.88123 A84 1.92973 -0.00009 -0.00020 -0.00028 -0.00050 1.92923 A85 1.92522 -0.00007 0.00044 -0.00108 -0.00073 1.92449 A86 1.97600 0.00013 0.00103 0.00075 0.00180 1.97780 A87 1.90258 -0.00007 -0.00096 0.00002 -0.00093 1.90165 A88 1.86280 -0.00004 -0.00039 0.00109 0.00073 1.86353 A89 1.88192 0.00012 -0.00028 -0.00051 -0.00077 1.88115 A90 1.91292 -0.00007 0.00013 -0.00031 -0.00020 1.91272 A91 1.88678 0.00001 0.00099 0.00156 0.00255 1.88933 A92 1.92654 -0.00005 -0.00068 -0.00066 -0.00134 1.92520 A93 1.88893 0.00005 -0.00087 -0.00121 -0.00208 1.88685 A94 1.94592 0.00012 0.00099 0.00159 0.00258 1.94850 A95 1.94648 -0.00010 0.00007 -0.00062 -0.00054 1.94593 A96 1.86875 -0.00002 -0.00059 -0.00079 -0.00138 1.86736 A97 1.92195 -0.00057 0.00039 -0.00432 -0.00395 1.91800 A98 1.93075 -0.00007 -0.00109 -0.00380 -0.00490 1.92585 A99 1.86218 0.00007 -0.00032 -0.00273 -0.00308 1.85910 A100 1.89197 -0.00009 0.00331 0.00177 0.00504 1.89701 A101 1.85502 0.00018 -0.00297 -0.00055 -0.00350 1.85151 A102 1.90512 0.00004 0.00085 0.00136 0.00222 1.90734 A103 2.01111 -0.00053 -0.00373 -0.00278 -0.00649 2.00461 A104 1.90427 0.00038 -0.00063 0.00031 -0.00032 1.90395 A105 1.89394 0.00002 0.00331 0.00006 0.00337 1.89731 A106 1.93427 -0.00017 -0.00393 -0.00385 -0.00779 1.92648 A107 1.86525 -0.00012 -0.00300 -0.00036 -0.00335 1.86190 A108 1.90057 -0.00007 0.00424 -0.00058 0.00367 1.90424 A109 1.94952 0.00012 0.00124 0.00242 0.00361 1.95313 A110 1.88815 0.00028 0.00101 0.00271 0.00374 1.89189 A111 1.92586 -0.00004 0.00053 -0.00049 0.00003 1.92589 A112 1.84397 0.00083 0.00092 0.00082 0.00174 1.84571 A113 1.89389 -0.00004 -0.00004 -0.00056 -0.00060 1.89329 A114 1.88840 -0.00003 -0.00037 -0.00065 -0.00103 1.88738 A115 1.89872 0.00005 0.00115 -0.00155 -0.00041 1.89831 A116 1.96294 -0.00004 -0.00344 0.00073 -0.00270 1.96024 A117 1.90957 0.00026 0.00017 0.00244 0.00260 1.91217 A118 1.86355 0.00003 0.00330 0.00016 0.00346 1.86701 A119 1.89583 -0.00017 -0.00140 -0.00001 -0.00140 1.89442 A120 1.93141 -0.00014 0.00035 -0.00188 -0.00153 1.92988 A121 1.91284 0.00025 0.00253 -0.00097 0.00156 1.91440 A122 1.89064 -0.00017 0.00204 -0.00380 -0.00176 1.88887 A123 1.91047 -0.00001 -0.00252 0.00212 -0.00039 1.91008 A124 1.89460 -0.00002 0.00028 0.00014 0.00042 1.89501 A125 1.97104 -0.00012 -0.00177 0.00173 -0.00003 1.97100 A126 1.88239 0.00007 -0.00041 0.00052 0.00011 1.88249 A127 1.84969 -0.00009 0.00324 0.00323 0.00647 1.85616 A128 1.88982 0.00003 -0.00125 -0.00076 -0.00201 1.88781 A129 1.93437 0.00168 0.00713 0.00451 0.01163 1.94600 A130 1.95962 0.00085 -0.00008 0.00384 0.00375 1.96337 A131 1.87609 -0.00152 -0.00122 -0.01292 -0.01415 1.86195 D1 -2.92910 -0.00007 0.00125 0.00796 0.00921 -2.91989 D2 1.24967 -0.00088 0.00232 -0.00354 -0.00121 1.24846 D3 -0.83663 -0.00053 0.00148 -0.00281 -0.00134 -0.83797 D4 -0.83822 -0.00011 0.00441 0.00303 0.00744 -0.83077 D5 -2.94263 -0.00093 0.00549 -0.00847 -0.00298 -2.94561 D6 1.25426 -0.00057 0.00465 -0.00774 -0.00311 1.25115 D7 1.28364 0.00055 0.00480 0.00808 0.01289 1.29652 D8 -0.82078 -0.00027 0.00588 -0.00342 0.00247 -0.81831 D9 -2.90708 0.00009 0.00504 -0.00269 0.00234 -2.90474 D10 -1.82320 0.00234 -0.01257 0.06406 0.05147 -1.77173 D11 2.29635 0.00223 -0.01482 0.06198 0.04719 2.34354 D12 0.23284 0.00136 -0.01585 0.06469 0.04883 0.28167 D13 0.90881 -0.00036 0.00468 -0.01541 -0.01072 0.89809 D14 3.09340 -0.00003 0.00239 -0.01683 -0.01442 3.07897 D15 -1.13738 -0.00011 0.00304 -0.01859 -0.01554 -1.15292 D16 3.00032 -0.00066 0.00570 -0.01596 -0.01027 2.99005 D17 -1.09828 -0.00033 0.00341 -0.01738 -0.01397 -1.11225 D18 0.95413 -0.00041 0.00406 -0.01915 -0.01509 0.93905 D19 -1.20933 -0.00029 0.00525 -0.01994 -0.01469 -1.22402 D20 0.97526 0.00003 0.00296 -0.02136 -0.01840 0.95687 D21 3.02767 -0.00005 0.00361 -0.02313 -0.01952 3.00816 D22 3.12730 0.00062 -0.01453 0.00295 -0.01160 3.11570 D23 0.86915 -0.00001 -0.01531 0.01154 -0.00382 0.86533 D24 -1.19750 0.00034 -0.01355 0.00844 -0.00511 -1.20261 D25 -1.04882 -0.00095 -0.01295 0.00385 -0.00909 -1.05791 D26 2.97622 -0.00158 -0.01373 0.01244 -0.00131 2.97491 D27 0.90957 -0.00123 -0.01197 0.00934 -0.00260 0.90696 D28 1.06356 0.00037 -0.01619 0.00802 -0.00818 1.05538 D29 -1.19458 -0.00025 -0.01697 0.01660 -0.00041 -1.19499 D30 3.02195 0.00010 -0.01521 0.01351 -0.00170 3.02025 D31 -2.00233 0.00028 -0.00379 -0.01857 -0.02236 -2.02469 D32 2.15363 0.00034 -0.00422 -0.02310 -0.02730 2.12633 D33 0.04758 -0.00024 -0.00116 -0.02049 -0.02166 0.02592 D34 -1.53807 0.00092 0.00154 -0.01081 -0.00929 -1.54736 D35 2.66503 0.00105 0.00027 -0.00747 -0.00718 2.65786 D36 0.53439 0.00044 0.00060 -0.01496 -0.01436 0.52002 D37 -1.00187 0.00055 -0.00167 0.00807 0.00644 -0.99543 D38 1.11968 0.00018 -0.00338 0.00595 0.00259 1.12227 D39 -3.12859 0.00046 -0.00349 0.00934 0.00587 -3.12272 D40 3.06477 0.00033 -0.00096 0.01088 0.00994 3.07471 D41 -1.09687 -0.00004 -0.00267 0.00876 0.00609 -1.09078 D42 0.93805 0.00025 -0.00278 0.01214 0.00937 0.94742 D43 1.03101 0.00036 -0.00025 0.01036 0.01014 1.04115 D44 -3.13063 -0.00001 -0.00196 0.00825 0.00629 -3.12434 D45 -1.09571 0.00027 -0.00207 0.01163 0.00957 -1.08614 D46 0.83453 -0.00026 0.00651 0.00771 0.01422 0.84875 D47 -1.13446 -0.00029 0.00499 0.00440 0.00938 -1.12509 D48 3.01630 0.00030 0.00540 0.00739 0.01279 3.02909 D49 1.04731 0.00027 0.00387 0.00407 0.00794 1.05525 D50 -1.21886 0.00002 0.00543 0.00916 0.01459 -1.20427 D51 3.09533 -0.00001 0.00390 0.00585 0.00975 3.10508 D52 -1.10867 0.00074 0.03336 0.00109 0.03448 -1.07419 D53 1.16937 0.00009 0.03943 -0.01549 0.02391 1.19328 D54 -3.10700 0.00042 0.03387 -0.01058 0.02329 -3.08371 D55 -0.96098 -0.00053 0.01714 -0.02278 -0.00559 -0.96658 D56 3.12640 0.00179 0.02581 -0.01376 0.01209 3.13849 D57 1.07146 -0.00046 0.02467 -0.03010 -0.00543 1.06603 D58 3.05189 0.00005 0.01538 -0.01329 0.00212 3.05401 D59 0.85609 0.00237 0.02405 -0.00427 0.01979 0.87588 D60 -1.19885 0.00012 0.02291 -0.02061 0.00227 -1.19657 D61 1.09626 -0.00037 0.01748 -0.01603 0.00146 1.09772 D62 -1.09954 0.00195 0.02615 -0.00701 0.01914 -1.08040 D63 3.12871 -0.00030 0.02501 -0.02335 0.00162 3.13032 D64 -2.59375 0.00026 0.00203 0.00940 0.01145 -2.58230 D65 -0.53037 0.00046 0.00356 0.00706 0.01063 -0.51975 D66 1.61273 0.00054 0.00165 0.00709 0.00876 1.62149 D67 1.47082 0.00038 0.00350 -0.00343 0.00007 1.47089 D68 -0.68573 0.00081 0.00590 0.00119 0.00709 -0.67865 D69 -2.77705 0.00051 0.00398 0.00082 0.00480 -2.77225 D70 -0.55921 -0.00037 0.00137 0.00019 0.00156 -0.55765 D71 -2.71576 0.00007 0.00377 0.00480 0.00858 -2.70718 D72 1.47611 -0.00024 0.00185 0.00444 0.00629 1.48240 D73 -2.69028 0.00035 0.00383 0.00502 0.00887 -2.68141 D74 1.43636 0.00079 0.00624 0.00964 0.01588 1.45224 D75 -0.65496 0.00048 0.00431 0.00928 0.01360 -0.64137 D76 1.02235 0.00007 -0.01023 0.01525 0.00501 1.02736 D77 -3.05462 0.00101 -0.00548 0.01621 0.01070 -3.04392 D78 -1.03051 0.00037 -0.01883 0.01922 0.00044 -1.03007 D79 -1.09936 -0.00012 -0.00703 0.01563 0.00860 -1.09076 D80 1.10686 0.00082 -0.00228 0.01658 0.01429 1.12115 D81 3.13097 0.00018 -0.01563 0.01960 0.00403 3.13500 D82 -3.13933 -0.00013 -0.00437 0.01574 0.01135 -3.12798 D83 -0.93311 0.00081 0.00038 0.01670 0.01704 -0.91607 D84 1.09100 0.00016 -0.01297 0.01971 0.00678 1.09778 D85 1.44803 0.00015 -0.00101 -0.01185 -0.01287 1.43516 D86 -2.73974 0.00002 0.00014 -0.00993 -0.00978 -2.74952 D87 -0.61398 0.00016 -0.00055 -0.00988 -0.01044 -0.62441 D88 1.24837 -0.00122 -0.20758 0.02035 -0.18707 1.06130 D89 -0.77235 -0.00080 -0.16799 0.02545 -0.14293 -0.91528 D90 -0.91641 -0.00113 -0.20871 0.02309 -0.18522 -1.10163 D91 -2.93713 -0.00072 -0.16912 0.02819 -0.14108 -3.07821 D92 -2.95113 0.00005 -0.20064 0.02980 -0.17057 -3.12169 D93 1.31134 0.00046 -0.16104 0.03491 -0.12643 1.18491 D94 0.97916 -0.00006 -0.00775 -0.01377 -0.02155 0.95761 D95 -1.26434 -0.00009 -0.00556 -0.01339 -0.01898 -1.28332 D96 3.00165 0.00018 -0.00628 -0.01152 -0.01783 2.98382 D97 1.21350 0.00023 -0.00214 0.00087 -0.00128 1.21221 D98 -2.84990 -0.00011 -0.00361 -0.00192 -0.00554 -2.85543 D99 -0.82309 0.00006 -0.00252 -0.00057 -0.00309 -0.82618 D100 -2.90772 0.00070 -0.00387 0.00033 -0.00354 -2.91127 D101 -0.68793 0.00036 -0.00533 -0.00246 -0.00779 -0.69573 D102 1.33887 0.00053 -0.00424 -0.00111 -0.00534 1.33353 D103 -0.81200 0.00018 -0.00379 -0.00311 -0.00690 -0.81890 D104 1.40779 -0.00015 -0.00526 -0.00590 -0.01115 1.39664 D105 -2.84859 0.00001 -0.00416 -0.00455 -0.00870 -2.85730 D106 2.46197 0.00013 0.01147 0.01744 0.02892 2.49089 D107 0.33802 0.00022 0.01141 0.01782 0.02923 0.36725 D108 -1.74823 0.00056 0.01289 0.01944 0.03233 -1.71589 D109 0.98395 0.00013 0.00399 0.01169 0.01570 0.99964 D110 -1.10839 -0.00014 0.00126 0.00877 0.01004 -1.09835 D111 3.11750 0.00035 0.00648 0.01401 0.02045 3.13795 D112 -1.16807 -0.00017 0.00131 -0.00529 -0.00398 -1.17205 D113 0.98856 -0.00012 0.00258 -0.00841 -0.00584 0.98272 D114 3.08263 -0.00042 0.00083 -0.01144 -0.01061 3.07202 D115 0.97823 0.00046 0.00721 -0.00235 0.00484 0.98307 D116 3.13487 0.00051 0.00847 -0.00547 0.00298 3.13785 D117 -1.05425 0.00021 0.00673 -0.00850 -0.00179 -1.05604 D118 2.97236 -0.00036 -0.00003 -0.00895 -0.00897 2.96338 D119 -1.15420 -0.00031 0.00123 -0.01207 -0.01083 -1.16503 D120 0.93987 -0.00061 -0.00051 -0.01510 -0.01560 0.92427 D121 -0.24632 0.00007 0.00653 0.01370 0.02021 -0.22610 D122 1.83970 0.00005 0.00702 0.01483 0.02184 1.86155 D123 -2.30950 0.00001 0.00718 0.01494 0.02214 -2.28736 D124 1.99934 0.00033 0.00554 0.01656 0.02209 2.02143 D125 -2.19783 0.00031 0.00603 0.01769 0.02372 -2.17411 D126 -0.06384 0.00026 0.00620 0.01781 0.02401 -0.03983 D127 -2.22504 -0.00007 0.00566 0.01233 0.01798 -2.20706 D128 -0.13902 -0.00008 0.00615 0.01346 0.01961 -0.11941 D129 1.99496 -0.00013 0.00632 0.01358 0.01990 2.01486 D130 -1.04859 -0.00007 0.00712 0.00821 0.01530 -1.03328 D131 1.08399 0.00005 0.00856 0.01077 0.01930 1.10329 D132 3.12387 0.00002 0.00696 0.00875 0.01569 3.13956 D133 2.99251 -0.00007 0.00660 0.00440 0.01103 3.00354 D134 -1.15810 0.00004 0.00804 0.00696 0.01503 -1.14307 D135 0.88178 0.00001 0.00644 0.00494 0.01141 0.89320 D136 0.92947 -0.00004 0.00677 0.00698 0.01374 0.94321 D137 3.06204 0.00007 0.00821 0.00953 0.01774 3.07978 D138 -1.18126 0.00004 0.00661 0.00751 0.01412 -1.16714 D139 -0.77367 0.00014 -0.00150 -0.00645 -0.00793 -0.78160 D140 -2.92701 0.00005 -0.00278 -0.00740 -0.01017 -2.93718 D141 1.30215 0.00009 -0.00258 -0.00735 -0.00993 1.29222 D142 -2.92242 -0.00011 -0.00079 -0.00628 -0.00706 -2.92948 D143 1.20743 -0.00020 -0.00207 -0.00724 -0.00930 1.19813 D144 -0.84659 -0.00017 -0.00187 -0.00718 -0.00906 -0.85565 D145 1.25871 0.00028 -0.00152 -0.00356 -0.00508 1.25364 D146 -0.89463 0.00019 -0.00280 -0.00452 -0.00732 -0.90194 D147 -2.94865 0.00023 -0.00260 -0.00446 -0.00707 -2.95573 D148 2.85802 0.00023 -0.00211 0.00594 0.00382 2.86185 D149 -1.37098 -0.00008 -0.00294 -0.00241 -0.00533 -1.37631 D150 -1.28622 0.00043 -0.00251 0.00567 0.00313 -1.28308 D151 0.76796 0.00012 -0.00333 -0.00268 -0.00602 0.76194 D152 0.82476 0.00007 -0.00225 0.00308 0.00082 0.82559 D153 2.87894 -0.00024 -0.00307 -0.00527 -0.00833 2.87061 D154 1.13317 0.00026 -0.00566 -0.00291 -0.00857 1.12461 D155 -2.97859 -0.00032 -0.01001 -0.00556 -0.01558 -2.99417 D156 -0.93914 -0.00017 -0.00729 -0.00509 -0.01240 -0.95153 D157 -0.94231 -0.00038 -0.00685 -0.00394 -0.01078 -0.95309 D158 -3.07019 -0.00034 -0.00408 -0.00438 -0.00849 -3.07869 D159 1.13265 -0.00018 -0.00532 -0.00328 -0.00861 1.12404 D160 -3.07916 -0.00003 -0.00618 0.00009 -0.00607 -3.08523 D161 1.07614 0.00001 -0.00342 -0.00035 -0.00378 1.07235 D162 -1.00420 0.00017 -0.00465 0.00075 -0.00390 -1.00810 D163 1.08203 -0.00004 -0.00693 -0.00055 -0.00747 1.07456 D164 -1.04586 -0.00000 -0.00417 -0.00099 -0.00517 -1.05103 D165 -3.12620 0.00016 -0.00541 0.00011 -0.00530 -3.13149 D166 -2.97794 0.00012 -0.00634 0.00165 -0.00468 -2.98262 D167 -0.84003 0.00021 -0.00521 0.00225 -0.00297 -0.84300 D168 1.25143 0.00029 -0.00415 0.00520 0.00104 1.25247 D169 1.08137 0.00006 0.00020 0.00668 0.00691 1.08828 D170 -3.08035 0.00002 0.00111 0.00654 0.00762 -3.07273 D171 -1.04685 0.00011 0.00064 0.00637 0.00701 -1.03983 D172 2.93753 0.00017 -0.00313 0.02501 0.02188 2.95942 D173 0.81690 0.00016 -0.00356 0.02380 0.02024 0.83713 D174 -1.27111 0.00018 -0.00352 0.02414 0.02062 -1.25050 D175 -1.01167 0.00001 0.00395 -0.00497 -0.00103 -1.01269 D176 -3.07240 -0.00003 0.00120 -0.00461 -0.00342 -3.07581 D177 1.05695 -0.00001 0.00303 -0.00447 -0.00146 1.05549 D178 -3.08704 0.00018 0.00774 -0.00377 0.00398 -3.08306 D179 1.13542 0.00014 0.00499 -0.00341 0.00159 1.13701 D180 -1.01842 0.00016 0.00682 -0.00328 0.00355 -1.01487 D181 1.06118 0.00023 0.00653 -0.00213 0.00439 1.06557 D182 -0.99955 0.00019 0.00378 -0.00177 0.00200 -0.99755 D183 3.12979 0.00020 0.00560 -0.00163 0.00396 3.13376 D184 1.04741 0.00024 -0.01371 -0.00805 -0.02176 1.02566 D185 3.11170 0.00026 -0.01076 -0.01064 -0.02140 3.09030 D186 -1.12318 0.00023 -0.01149 -0.01100 -0.02250 -1.14568 D187 -3.14000 -0.00006 -0.01394 -0.00790 -0.02183 3.12136 D188 -1.07571 -0.00004 -0.01099 -0.01049 -0.02147 -1.09718 D189 0.97259 -0.00007 -0.01172 -0.01085 -0.02257 0.95002 D190 -0.99950 0.00008 -0.01480 -0.00938 -0.02419 -1.02369 D191 1.06479 0.00010 -0.01185 -0.01198 -0.02383 1.04096 D192 3.11309 0.00008 -0.01258 -0.01234 -0.02493 3.08816 D193 0.95407 0.00014 -0.00041 0.00528 0.00485 0.95892 D194 3.07659 0.00014 -0.00196 0.00538 0.00341 3.08000 D195 -1.12318 -0.00010 -0.00047 0.00324 0.00277 -1.12041 D196 3.03185 -0.00005 -0.00601 0.00384 -0.00219 3.02966 D197 -1.12881 -0.00005 -0.00756 0.00394 -0.00363 -1.13245 D198 0.95460 -0.00030 -0.00607 0.00180 -0.00427 0.95033 D199 -1.12837 0.00016 -0.00390 0.00657 0.00267 -1.12571 D200 0.99415 0.00016 -0.00545 0.00667 0.00122 0.99538 D201 3.07757 -0.00009 -0.00395 0.00453 0.00058 3.07815 D202 -3.07398 -0.00043 0.02736 -0.02806 -0.00072 -3.07470 D203 1.09094 -0.00021 0.03342 -0.02454 0.00890 1.09984 D204 -1.01009 -0.00061 0.03097 -0.02923 0.00173 -1.00836 D205 -1.63629 0.00029 -0.01059 0.04414 0.03354 -1.60274 D206 2.56553 0.00023 -0.01213 0.04551 0.03339 2.59892 D207 0.50531 0.00050 -0.01258 0.04645 0.03387 0.53918 D208 -1.47182 0.00026 -0.01493 0.03787 0.02295 -1.44887 D209 2.71302 0.00045 -0.01826 0.04862 0.03035 2.74337 D210 2.74954 0.00034 -0.01899 0.04293 0.02394 2.77348 D211 0.65119 0.00053 -0.02231 0.05367 0.03135 0.68254 D212 0.66307 0.00034 -0.01755 0.04110 0.02355 0.68662 D213 -1.43528 0.00053 -0.02088 0.05184 0.03096 -1.40432 Item Value Threshold Converged? Maximum Force 0.003405 0.002500 NO RMS Force 0.000625 0.001667 YES Maximum Displacement 0.249097 0.010000 NO RMS Displacement 0.049776 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887386 1.396830 0.080776 2 6 0 -0.465375 0.668274 0.123977 3 8 0 1.853745 0.495534 -0.487877 4 6 0 0.900525 2.682489 -0.764912 5 6 0 -1.618061 1.645817 0.419949 6 8 0 -0.421555 -0.335281 1.125709 7 6 0 2.719357 -0.153107 0.376938 8 6 0 -0.251613 3.605437 -0.353958 9 7 0 2.175774 3.403732 -0.724177 10 8 0 -2.910529 1.009686 0.435968 11 6 0 -1.609944 2.907090 -0.477124 12 8 0 3.857500 0.720127 0.530067 13 6 0 3.151121 -1.503151 -0.252199 14 6 0 -3.366410 0.393907 -0.729585 15 7 0 -2.706177 3.844832 -0.207550 16 6 0 5.148117 0.161944 0.743221 17 6 0 4.332374 -1.244006 -1.203024 18 8 0 2.088194 -2.139608 -0.923694 19 8 0 -2.850311 -0.926613 -0.917567 20 6 0 -4.895913 0.306919 -0.659265 21 6 0 5.551143 -0.866616 -0.360201 22 6 0 5.326163 -0.406184 2.156195 23 7 0 4.502284 -2.398738 -2.089728 24 6 0 -3.137491 -1.819665 0.170029 25 6 0 -5.321968 -0.654244 0.449027 26 8 0 -5.435822 1.601013 -0.468198 27 8 0 6.536444 -0.369820 -1.261509 28 8 0 5.117084 0.641721 3.085038 29 6 0 -4.657925 -2.018135 0.255495 30 6 0 -2.339331 -3.090480 -0.104555 31 8 0 -6.745128 -0.741876 0.390479 32 8 0 -5.038866 -2.831626 1.373474 33 7 0 -0.909337 -2.767634 -0.190634 34 1 0 1.179118 1.645880 1.111332 35 1 0 -0.620373 0.216773 -0.862726 36 1 0 0.741980 2.378905 -1.810387 37 1 0 -1.498034 1.980562 1.459458 38 1 0 -0.517779 -1.222984 0.699909 39 1 0 2.243772 -0.305923 1.351617 40 1 0 -0.102998 3.936835 0.687938 41 1 0 -0.242821 4.505959 -0.974690 42 1 0 2.923349 2.730737 -0.897697 43 1 0 2.337135 3.731277 0.230197 44 1 0 -1.717066 2.601892 -1.527560 45 1 0 3.503752 -2.155012 0.569527 46 1 0 -3.060878 0.934349 -1.630639 47 1 0 -2.624324 4.164871 0.761844 48 1 0 -3.589811 3.332700 -0.238710 49 1 0 5.816870 1.025528 0.654765 50 1 0 4.074676 -0.386555 -1.832880 51 1 0 2.524981 -2.541963 -1.705407 52 1 0 -5.234227 -0.115292 -1.619573 53 1 0 5.923971 -1.787684 0.126031 54 1 0 4.628317 -1.242022 2.322873 55 1 0 6.348379 -0.818487 2.234305 56 1 0 5.088344 -2.144028 -2.881396 57 1 0 4.986191 -3.153045 -1.601239 58 1 0 -2.780817 -1.376029 1.106353 59 1 0 -5.003802 -0.248165 1.419234 60 1 0 -6.381548 1.468085 -0.285123 61 1 0 7.344699 -0.181062 -0.759795 62 1 0 5.064865 0.253471 3.970990 63 1 0 -5.025568 -2.456013 -0.684289 64 1 0 -2.491844 -3.778701 0.733918 65 1 0 -2.725572 -3.576735 -1.015711 66 1 0 -7.014934 -1.303841 1.133739 67 1 0 -5.078509 -3.752163 1.077173 68 1 0 -0.658686 -2.430909 -1.115895 69 1 0 -0.317579 -3.571322 -0.002683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2219492 0.0659820 0.0569271 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4064.9979594152 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.92998828 A.U. after 12 cycles Convg = 0.2659D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002709661 RMS 0.000413542 Step number 72 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00148 0.00221 0.00290 0.00331 0.00374 Eigenvalues --- 0.00502 0.00558 0.00596 0.00682 0.00703 Eigenvalues --- 0.00767 0.00822 0.00870 0.00993 0.01048 Eigenvalues --- 0.01198 0.01275 0.01292 0.01336 0.01372 Eigenvalues --- 0.01550 0.01591 0.01826 0.02016 0.02158 Eigenvalues --- 0.02865 0.02929 0.03089 0.03195 0.03413 Eigenvalues --- 0.03621 0.03900 0.04117 0.04134 0.04164 Eigenvalues --- 0.04256 0.04320 0.04400 0.04474 0.04528 Eigenvalues --- 0.04634 0.04686 0.04754 0.04801 0.04833 Eigenvalues --- 0.04876 0.04968 0.04974 0.05039 0.05157 Eigenvalues --- 0.05221 0.05241 0.05289 0.05341 0.05411 Eigenvalues --- 0.05479 0.05601 0.05702 0.05767 0.05822 Eigenvalues --- 0.05950 0.05987 0.06033 0.06241 0.06489 Eigenvalues --- 0.06611 0.06647 0.06726 0.06808 0.06958 Eigenvalues --- 0.07096 0.07254 0.07433 0.07564 0.08030 Eigenvalues --- 0.08170 0.08435 0.08511 0.08988 0.09247 Eigenvalues --- 0.09479 0.10020 0.10387 0.10512 0.10902 Eigenvalues --- 0.11161 0.11928 0.12211 0.12710 0.12989 Eigenvalues --- 0.13699 0.14086 0.15059 0.15567 0.15677 Eigenvalues --- 0.15831 0.15944 0.16001 0.16028 0.16039 Eigenvalues --- 0.16074 0.16132 0.16139 0.16184 0.16393 Eigenvalues --- 0.16407 0.16475 0.16561 0.16781 0.16850 Eigenvalues --- 0.17449 0.17680 0.18252 0.18528 0.19202 Eigenvalues --- 0.19371 0.19562 0.19771 0.20103 0.20770 Eigenvalues --- 0.21028 0.21428 0.21822 0.22334 0.23747 Eigenvalues --- 0.25344 0.25607 0.26182 0.26515 0.26817 Eigenvalues --- 0.26928 0.27153 0.27260 0.27372 0.27619 Eigenvalues --- 0.27980 0.28134 0.28831 0.29236 0.29773 Eigenvalues --- 0.30808 0.32654 0.33149 0.34056 0.34163 Eigenvalues --- 0.34179 0.34249 0.34291 0.34308 0.34331 Eigenvalues --- 0.34367 0.34403 0.34420 0.34424 0.34459 Eigenvalues --- 0.34518 0.34563 0.34592 0.34660 0.34727 Eigenvalues --- 0.34827 0.35191 0.35251 0.35461 0.35789 Eigenvalues --- 0.36098 0.36581 0.36792 0.37728 0.38290 Eigenvalues --- 0.38587 0.38944 0.39474 0.40282 0.40783 Eigenvalues --- 0.41262 0.41570 0.41887 0.41952 0.42814 Eigenvalues --- 0.43857 0.43917 0.43990 0.44057 0.44068 Eigenvalues --- 0.44120 0.44209 0.44299 0.44861 0.47196 Eigenvalues --- 0.49211 0.51306 0.51428 0.51478 0.51540 Eigenvalues --- 0.51643 0.51948 0.53968 0.70480 1.22125 Eigenvalues --- 2.980181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.552 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14690 -0.40393 0.25703 Cosine: 0.917 > 0.840 Length: 1.216 GDIIS step was calculated using 3 of the last 72 vectors. Iteration 1 RMS(Cart)= 0.03568133 RMS(Int)= 0.00023451 Iteration 2 RMS(Cart)= 0.00060128 RMS(Int)= 0.00002109 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90467 -0.00150 0.00019 0.00160 0.00180 2.90646 R2 2.71855 -0.00040 0.00007 0.00044 0.00051 2.71906 R3 2.90814 -0.00040 -0.00033 -0.00300 -0.00332 2.90482 R4 2.07799 -0.00001 -0.00002 -0.00032 -0.00034 2.07765 R5 2.91035 0.00002 0.00020 0.00037 0.00059 2.91093 R6 2.68082 -0.00068 0.00011 -0.00032 -0.00021 2.68061 R7 2.07135 0.00070 0.00016 -0.00043 -0.00027 2.07108 R8 2.61706 -0.00054 -0.00012 0.00065 0.00053 2.61760 R9 2.89575 0.00051 -0.00017 0.00002 -0.00017 2.89558 R10 2.76966 0.00004 -0.00006 0.00073 0.00067 2.77033 R11 2.07897 -0.00021 -0.00009 -0.00020 -0.00029 2.07868 R12 2.72238 0.00121 0.00021 0.00280 0.00301 2.72539 R13 2.92488 -0.00118 -0.00033 -0.00107 -0.00141 2.92347 R14 2.07615 -0.00032 -0.00014 -0.00017 -0.00031 2.07584 R15 1.86938 0.00156 0.00048 0.00208 0.00255 1.87193 R16 2.72629 -0.00005 -0.00000 0.00109 0.00107 2.72736 R17 2.93051 0.00022 -0.00002 -0.00197 -0.00201 2.92850 R18 2.06969 0.00043 -0.00012 -0.00010 -0.00022 2.06947 R19 2.89561 0.00093 -0.00018 0.00246 0.00228 2.89790 R20 2.08509 -0.00016 -0.00020 -0.00019 -0.00040 2.08470 R21 2.06692 0.00005 0.00021 -0.00007 0.00013 2.06705 R22 1.92891 0.00002 -0.00002 0.00002 -0.00001 1.92890 R23 1.93099 -0.00007 -0.00003 -0.00011 -0.00014 1.93086 R24 2.63583 0.00048 0.00050 0.00074 0.00124 2.63707 R25 2.77330 -0.00055 -0.00003 0.00059 0.00056 2.77386 R26 2.07701 0.00043 0.00042 0.00029 0.00070 2.07771 R27 2.68760 -0.00038 -0.00002 -0.00127 -0.00128 2.68632 R28 2.90710 -0.00030 -0.00006 -0.00106 -0.00111 2.90599 R29 2.66297 0.00061 0.00056 0.00105 0.00161 2.66458 R30 2.09112 0.00004 -0.00001 0.00016 0.00015 2.09127 R31 2.70268 -0.00160 -0.00011 -0.00127 -0.00138 2.70131 R32 2.89806 0.00083 0.00006 0.00141 0.00147 2.89953 R33 2.06778 0.00036 -0.00029 0.00154 0.00124 2.06902 R34 1.93533 -0.00159 -0.00042 -0.00264 -0.00306 1.93227 R35 1.93091 0.00012 0.00007 0.00044 0.00051 1.93141 R36 2.95058 -0.00030 -0.00022 0.00000 -0.00021 2.95037 R37 2.89749 -0.00036 0.00001 -0.00006 -0.00005 2.89744 R38 2.07081 0.00007 0.00004 0.00034 0.00039 2.07119 R39 2.88960 0.00013 -0.00012 0.00050 0.00039 2.88998 R40 2.76993 0.00030 0.00045 0.00080 0.00125 2.77118 R41 2.06867 0.00006 0.00003 0.00017 0.00021 2.06887 R42 1.85515 -0.00000 0.00016 0.00026 0.00042 1.85558 R43 2.71416 0.00021 0.00022 -0.00009 0.00012 2.71428 R44 2.88681 -0.00019 -0.00017 0.00034 0.00017 2.88698 R45 2.67427 0.00048 -0.00001 -0.00037 -0.00038 2.67390 R46 2.08291 -0.00013 -0.00003 -0.00009 -0.00012 2.08279 R47 2.69243 0.00018 0.00005 0.00019 0.00024 2.69267 R48 2.09051 0.00001 0.00003 -0.00027 -0.00024 2.09027 R49 2.67553 -0.00009 -0.00008 -0.00014 -0.00022 2.67531 R50 2.08161 0.00019 -0.00005 0.00043 0.00037 2.08199 R51 2.08814 0.00010 0.00001 0.00008 0.00008 2.08823 R52 1.92259 -0.00004 0.00005 0.00011 0.00016 1.92275 R53 1.92879 0.00002 0.00009 0.00017 0.00026 1.92904 R54 2.90208 0.00004 -0.00005 0.00049 0.00044 2.90252 R55 2.88295 -0.00023 -0.00031 0.00164 0.00133 2.88428 R56 2.07072 -0.00021 0.00003 -0.00065 -0.00062 2.07010 R57 2.88986 -0.00052 -0.00050 -0.00036 -0.00085 2.88901 R58 2.69675 -0.00090 -0.00013 -0.00078 -0.00090 2.69584 R59 2.07649 0.00007 0.00014 0.00033 0.00047 2.07696 R60 1.83759 -0.00039 -0.00001 -0.00023 -0.00024 1.83735 R61 1.83276 -0.00003 0.00003 0.00007 0.00010 1.83287 R62 1.83057 -0.00002 0.00004 0.00011 0.00015 1.83073 R63 2.71013 0.00001 0.00002 -0.00014 -0.00012 2.71002 R64 2.07878 0.00010 0.00007 0.00034 0.00041 2.07919 R65 2.77508 0.00029 -0.00087 -0.00023 -0.00111 2.77397 R66 2.07004 -0.00005 0.00015 -0.00021 -0.00006 2.06998 R67 2.08370 0.00026 0.00016 0.00015 0.00031 2.08401 R68 1.83317 0.00057 0.00014 0.00019 0.00033 1.83350 R69 1.82899 0.00002 0.00008 0.00035 0.00042 1.82941 R70 1.92002 0.00029 0.00010 0.00070 0.00080 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2.47861 D107 0.36725 0.00012 0.00126 -0.01283 -0.01155 0.35570 D108 -1.71589 0.00014 0.00132 -0.01212 -0.01080 -1.72670 D109 0.99964 0.00033 0.00124 -0.00055 0.00069 1.00034 D110 -1.09835 -0.00033 0.00114 -0.00566 -0.00452 -1.10287 D111 3.13795 -0.00030 0.00128 -0.00443 -0.00315 3.13479 D112 -1.17205 0.00002 -0.00093 -0.00089 -0.00182 -1.17387 D113 0.98272 0.00032 -0.00154 0.00380 0.00226 0.98498 D114 3.07202 0.00024 -0.00178 0.00199 0.00021 3.07223 D115 0.98307 -0.00022 -0.00121 0.00351 0.00230 0.98537 D116 3.13785 0.00008 -0.00181 0.00819 0.00638 -3.13896 D117 -1.05604 -0.00000 -0.00205 0.00638 0.00433 -1.05171 D118 2.96338 -0.00010 -0.00131 -0.00145 -0.00276 2.96062 D119 -1.16503 0.00019 -0.00192 0.00324 0.00132 -1.16371 D120 0.92427 0.00012 -0.00215 0.00143 -0.00073 0.92354 D121 -0.22610 -0.00010 0.00123 -0.01258 -0.01136 -0.23746 D122 1.86155 0.00007 0.00134 -0.01051 -0.00917 1.85238 D123 -2.28736 -0.00004 0.00134 -0.01226 -0.01091 -2.29828 D124 2.02143 -0.00013 0.00177 -0.01383 -0.01207 2.00936 D125 -2.17411 0.00005 0.00188 -0.01176 -0.00988 -2.18399 D126 -0.03983 -0.00007 0.00188 -0.01351 -0.01163 -0.05146 D127 -2.20706 -0.00018 0.00114 -0.01420 -0.01307 -2.22013 D128 -0.11941 0.00000 0.00124 -0.01212 -0.01088 -0.13029 D129 2.01486 -0.00012 0.00124 -0.01387 -0.01263 2.00224 D130 -1.03328 -0.00004 0.00035 -0.00813 -0.00779 -1.04107 D131 1.10329 -0.00012 0.00056 -0.00944 -0.00889 1.09440 D132 3.13956 -0.00004 0.00045 -0.00813 -0.00769 3.13187 D133 3.00354 0.00005 -0.00013 -0.00846 -0.00858 2.99496 D134 -1.14307 -0.00004 0.00007 -0.00977 -0.00969 -1.15276 D135 0.89320 0.00004 -0.00003 -0.00846 -0.00848 0.88471 D136 0.94321 -0.00000 0.00022 -0.00882 -0.00860 0.93460 D137 3.07978 -0.00009 0.00042 -0.01013 -0.00971 3.07007 D138 -1.16714 -0.00001 0.00032 -0.00882 -0.00850 -1.17564 D139 -0.78160 -0.00010 -0.00077 0.01231 0.01156 -0.77004 D140 -2.93718 -0.00007 -0.00076 0.01079 0.01004 -2.92714 D141 1.29222 -0.00007 -0.00077 0.01172 0.01095 1.30317 D142 -2.92948 -0.00005 -0.00083 0.01337 0.01255 -2.91693 D143 1.19813 -0.00003 -0.00082 0.01184 0.01102 1.20916 D144 -0.85565 -0.00002 -0.00083 0.01277 0.01193 -0.84372 D145 1.25364 0.00006 -0.00034 0.01201 0.01167 1.26530 D146 -0.90194 0.00009 -0.00033 0.01048 0.01014 -0.89180 D147 -2.95573 0.00009 -0.00035 0.01141 0.01105 -2.94467 D148 2.86185 0.00003 0.00112 -0.00422 -0.00309 2.85876 D149 -1.37631 -0.00004 -0.00000 -0.00543 -0.00541 -1.38173 D150 -1.28308 0.00012 0.00113 -0.00593 -0.00481 -1.28789 D151 0.76194 0.00006 0.00000 -0.00713 -0.00714 0.75480 D152 0.82559 0.00005 0.00072 -0.00397 -0.00326 0.82233 D153 2.87061 -0.00001 -0.00041 -0.00518 -0.00559 2.86502 D154 1.12461 0.00025 0.00025 0.00094 0.00118 1.12578 D155 -2.99417 0.00098 0.00037 0.00288 0.00325 -2.99092 D156 -0.95153 0.00022 0.00012 0.00051 0.00063 -0.95090 D157 -0.95309 0.00037 0.00024 0.00236 0.00259 -0.95050 D158 -3.07869 0.00030 -0.00016 0.00359 0.00344 -3.07525 D159 1.12404 0.00035 0.00015 0.00484 0.00499 1.12903 D160 -3.08523 0.00006 0.00075 -0.00273 -0.00199 -3.08722 D161 1.07235 -0.00001 0.00035 -0.00150 -0.00114 1.07121 D162 -1.00810 0.00004 0.00066 -0.00025 0.00041 -1.00769 D163 1.07456 0.00019 0.00075 0.00029 0.00104 1.07560 D164 -1.05103 0.00012 0.00035 0.00153 0.00188 -1.04915 D165 -3.13149 0.00017 0.00066 0.00278 0.00344 -3.12806 D166 -2.98262 0.00035 0.00100 0.01253 0.01352 -2.96910 D167 -0.84300 0.00009 0.00095 0.01605 0.01700 -0.82600 D168 1.25247 0.00016 0.00126 0.01322 0.01448 1.26696 D169 1.08828 -0.00001 0.00096 0.00088 0.00186 1.09014 D170 -3.07273 0.00004 0.00082 0.00320 0.00401 -3.06872 D171 -1.03983 0.00003 0.00086 0.00260 0.00346 -1.03637 D172 2.95942 0.00009 0.00405 0.00864 0.01269 2.97211 D173 0.83713 0.00020 0.00392 0.00950 0.01342 0.85055 D174 -1.25050 0.00012 0.00396 0.00913 0.01310 -1.23740 D175 -1.01269 0.00011 -0.00120 0.00679 0.00560 -1.00710 D176 -3.07581 0.00038 -0.00082 0.00743 0.00661 -3.06920 D177 1.05549 0.00016 -0.00102 0.00697 0.00596 1.06145 D178 -3.08306 0.00003 -0.00147 0.00831 0.00684 -3.07622 D179 1.13701 0.00030 -0.00109 0.00895 0.00785 1.14486 D180 -1.01487 0.00009 -0.00129 0.00849 0.00719 -1.00767 D181 1.06557 0.00009 -0.00109 0.00808 0.00699 1.07256 D182 -0.99755 0.00035 -0.00071 0.00872 0.00801 -0.98954 D183 3.13376 0.00014 -0.00091 0.00826 0.00735 3.14111 D184 1.02566 0.00012 0.00045 0.01383 0.01429 1.03995 D185 3.09030 -0.00017 -0.00028 0.01138 0.01110 3.10140 D186 -1.14568 -0.00003 -0.00025 0.01289 0.01264 -1.13304 D187 3.12136 0.00019 0.00050 0.01436 0.01485 3.13621 D188 -1.09718 -0.00010 -0.00023 0.01190 0.01166 -1.08552 D189 0.95002 0.00004 -0.00020 0.01341 0.01321 0.96323 D190 -1.02369 0.00049 0.00038 0.01487 0.01526 -1.00843 D191 1.04096 0.00020 -0.00035 0.01242 0.01207 1.05302 D192 3.08816 0.00034 -0.00032 0.01393 0.01361 3.10177 D193 0.95892 0.00015 0.00082 -0.00762 -0.00680 0.95212 D194 3.08000 0.00018 0.00102 -0.00710 -0.00608 3.07392 D195 -1.12041 -0.00004 0.00053 -0.00937 -0.00883 -1.12925 D196 3.02966 0.00018 0.00128 -0.00874 -0.00747 3.02219 D197 -1.13245 0.00021 0.00148 -0.00822 -0.00675 -1.13919 D198 0.95033 -0.00001 0.00099 -0.01049 -0.00950 0.94083 D199 -1.12571 0.00025 0.00143 -0.00804 -0.00661 -1.13232 D200 0.99538 0.00028 0.00163 -0.00752 -0.00589 0.98948 D201 3.07815 0.00006 0.00114 -0.00978 -0.00865 3.06950 D202 -3.07470 -0.00019 -0.00738 0.00211 -0.00527 -3.07996 D203 1.09984 -0.00061 -0.00758 0.00140 -0.00618 1.09366 D204 -1.00836 -0.00051 -0.00798 -0.00026 -0.00824 -1.01660 D205 -1.60274 0.00007 0.00774 0.03161 0.03935 -1.56340 D206 2.59892 0.00025 0.00813 0.02994 0.03807 2.63699 D207 0.53918 0.00045 0.00832 0.03294 0.04126 0.58043 D208 -1.44887 0.00034 0.00734 0.01058 0.01793 -1.43094 D209 2.74337 0.00018 0.00931 0.00812 0.01744 2.76081 D210 2.77348 0.00053 0.00856 0.00899 0.01755 2.79103 D211 0.68254 0.00036 0.01054 0.00652 0.01706 0.69960 D212 0.68662 0.00021 0.00813 0.00866 0.01679 0.70341 D213 -1.40432 0.00004 0.01010 0.00620 0.01630 -1.38803 Item Value Threshold Converged? Maximum Force 0.002710 0.002500 NO RMS Force 0.000414 0.001667 YES Maximum Displacement 0.173603 0.010000 NO RMS Displacement 0.035670 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885221 1.404584 0.067180 2 6 0 -0.467457 0.675536 0.132744 3 8 0 1.848173 0.500131 -0.502923 4 6 0 0.889155 2.680606 -0.789921 5 6 0 -1.619757 1.649793 0.442356 6 8 0 -0.407822 -0.326150 1.135373 7 6 0 2.694354 -0.164200 0.369627 8 6 0 -0.253711 3.607538 -0.362703 9 7 0 2.168133 3.396984 -0.777166 10 8 0 -2.913695 1.012960 0.454788 11 6 0 -1.619253 2.914968 -0.447948 12 8 0 3.827280 0.707255 0.569723 13 6 0 3.146579 -1.499984 -0.272812 14 6 0 -3.368286 0.406255 -0.716798 15 7 0 -2.698792 3.860481 -0.139369 16 6 0 5.118775 0.150661 0.777122 17 6 0 4.330151 -1.212514 -1.211585 18 8 0 2.096654 -2.143053 -0.960062 19 8 0 -2.839879 -0.905260 -0.926803 20 6 0 -4.897332 0.299359 -0.647028 21 6 0 5.540093 -0.840031 -0.353625 22 6 0 5.285161 -0.459708 2.173778 23 7 0 4.517450 -2.350106 -2.117819 24 6 0 -3.112045 -1.817398 0.148832 25 6 0 -5.311612 -0.682617 0.447521 26 8 0 -5.456365 1.583050 -0.442709 27 8 0 6.522402 -0.304462 -1.235991 28 8 0 5.070384 0.560798 3.131213 29 6 0 -4.629840 -2.034966 0.238809 30 6 0 -2.296701 -3.072594 -0.149963 31 8 0 -6.732779 -0.789162 0.383806 32 8 0 -4.997431 -2.861875 1.351321 33 7 0 -0.871589 -2.726958 -0.216239 34 1 0 1.189125 1.665084 1.091172 35 1 0 -0.637921 0.220710 -0.849715 36 1 0 0.711079 2.370484 -1.830158 37 1 0 -1.502510 1.976953 1.484419 38 1 0 -0.492304 -1.215457 0.707297 39 1 0 2.195096 -0.334486 1.329327 40 1 0 -0.081082 3.947828 0.672379 41 1 0 -0.257499 4.502314 -0.991862 42 1 0 2.909220 2.718565 -0.957255 43 1 0 2.346207 3.731634 0.171678 44 1 0 -1.756652 2.612317 -1.495983 45 1 0 3.503089 -2.157692 0.542661 46 1 0 -3.068183 0.960947 -1.611795 47 1 0 -2.587887 4.182119 0.824884 48 1 0 -3.590721 3.361615 -0.153601 49 1 0 5.783406 1.020564 0.724070 50 1 0 4.067382 -0.346476 -1.827636 51 1 0 2.542166 -2.520341 -1.749591 52 1 0 -5.229982 -0.115256 -1.612537 53 1 0 5.924775 -1.768596 0.108215 54 1 0 4.583945 -1.298409 2.310555 55 1 0 6.306077 -0.876037 2.248078 56 1 0 5.103314 -2.072472 -2.901998 57 1 0 5.010935 -3.105621 -1.640625 58 1 0 -2.756090 -1.384796 1.090196 59 1 0 -5.001728 -0.282270 1.423059 60 1 0 -6.397547 1.435265 -0.248616 61 1 0 7.326574 -0.121177 -0.725657 62 1 0 5.022270 0.147884 4.006266 63 1 0 -4.997702 -2.469131 -0.702863 64 1 0 -2.442785 -3.783334 0.670636 65 1 0 -2.672282 -3.541501 -1.074767 66 1 0 -6.994019 -1.368984 1.116567 67 1 0 -4.992526 -3.783977 1.056549 68 1 0 -0.620646 -2.348231 -1.125509 69 1 0 -0.267346 -3.528439 -0.059070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2215349 0.0662870 0.0572571 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4068.5668106083 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.93030754 A.U. after 11 cycles Convg = 0.4307D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003429924 RMS 0.000373068 Step number 73 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 2.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00154 0.00247 0.00289 0.00337 0.00354 Eigenvalues --- 0.00504 0.00560 0.00570 0.00658 0.00699 Eigenvalues --- 0.00709 0.00775 0.00826 0.00976 0.01055 Eigenvalues --- 0.01175 0.01216 0.01292 0.01330 0.01373 Eigenvalues --- 0.01534 0.01595 0.01826 0.01899 0.02171 Eigenvalues --- 0.02856 0.02912 0.03089 0.03129 0.03392 Eigenvalues --- 0.03630 0.03885 0.04071 0.04153 0.04184 Eigenvalues --- 0.04280 0.04309 0.04344 0.04417 0.04535 Eigenvalues --- 0.04619 0.04687 0.04774 0.04795 0.04828 Eigenvalues --- 0.04875 0.04969 0.04977 0.05035 0.05154 Eigenvalues --- 0.05208 0.05241 0.05311 0.05386 0.05436 Eigenvalues --- 0.05477 0.05602 0.05710 0.05731 0.05836 Eigenvalues --- 0.05939 0.05977 0.06033 0.06254 0.06458 Eigenvalues --- 0.06608 0.06651 0.06775 0.06826 0.06950 Eigenvalues --- 0.07108 0.07255 0.07441 0.07594 0.07992 Eigenvalues --- 0.08206 0.08445 0.08529 0.09028 0.09229 Eigenvalues --- 0.09487 0.10033 0.10320 0.10496 0.10903 Eigenvalues --- 0.11159 0.11896 0.12069 0.12724 0.12991 Eigenvalues --- 0.13665 0.13900 0.15140 0.15563 0.15704 Eigenvalues --- 0.15841 0.15912 0.16000 0.16025 0.16040 Eigenvalues --- 0.16072 0.16106 0.16165 0.16205 0.16340 Eigenvalues --- 0.16404 0.16439 0.16593 0.16814 0.16913 Eigenvalues --- 0.17532 0.17688 0.18272 0.18515 0.19232 Eigenvalues --- 0.19371 0.19586 0.19781 0.20173 0.20760 Eigenvalues --- 0.21047 0.21430 0.21828 0.22338 0.23753 Eigenvalues --- 0.25356 0.25551 0.26201 0.26523 0.26818 Eigenvalues --- 0.26917 0.27189 0.27268 0.27372 0.27692 Eigenvalues --- 0.28048 0.28388 0.28888 0.29240 0.29651 Eigenvalues --- 0.30797 0.32758 0.32953 0.34065 0.34158 Eigenvalues --- 0.34179 0.34228 0.34290 0.34297 0.34323 Eigenvalues --- 0.34366 0.34408 0.34417 0.34428 0.34456 Eigenvalues --- 0.34523 0.34561 0.34597 0.34649 0.34678 Eigenvalues --- 0.34822 0.35189 0.35198 0.35430 0.35520 Eigenvalues --- 0.35933 0.36474 0.36849 0.37715 0.38294 Eigenvalues --- 0.38642 0.38829 0.39490 0.40594 0.40845 Eigenvalues --- 0.41267 0.41546 0.41888 0.42087 0.42901 Eigenvalues --- 0.43289 0.43911 0.43952 0.44044 0.44060 Eigenvalues --- 0.44083 0.44127 0.44316 0.44914 0.47233 Eigenvalues --- 0.49637 0.51299 0.51429 0.51482 0.51539 Eigenvalues --- 0.51635 0.51944 0.53725 0.71235 1.24172 Eigenvalues --- 2.980121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.545 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.29679 -0.13155 -0.16524 Cosine: 0.982 > 0.840 Length: 0.933 GDIIS step was calculated using 3 of the last 73 vectors. Iteration 1 RMS(Cart)= 0.05021175 RMS(Int)= 0.00046165 Iteration 2 RMS(Cart)= 0.00095849 RMS(Int)= 0.00001399 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90646 -0.00205 0.00132 -0.00230 -0.00098 2.90548 R2 2.71906 -0.00005 0.00066 0.00064 0.00129 2.72035 R3 2.90482 0.00014 -0.00149 -0.00008 -0.00158 2.90324 R4 2.07765 0.00006 -0.00016 0.00005 -0.00011 2.07754 R5 2.91093 -0.00098 0.00036 -0.00101 -0.00065 2.91028 R6 2.68061 -0.00033 0.00027 0.00024 0.00052 2.68113 R7 2.07108 0.00061 -0.00023 0.00096 0.00073 2.07181 R8 2.61760 0.00003 -0.00032 0.00185 0.00153 2.61912 R9 2.89558 0.00050 -0.00041 0.00043 0.00002 2.89559 R10 2.77033 -0.00024 0.00006 -0.00024 -0.00018 2.77016 R11 2.07868 -0.00004 -0.00006 -0.00006 -0.00012 2.07856 R12 2.72539 0.00139 0.00144 0.00310 0.00454 2.72994 R13 2.92347 -0.00064 0.00035 -0.00265 -0.00230 2.92117 R14 2.07584 -0.00038 -0.00012 -0.00109 -0.00122 2.07462 R15 1.87193 0.00092 0.00114 0.00171 0.00285 1.87478 R16 2.72736 -0.00007 0.00036 0.00019 0.00053 2.72789 R17 2.92850 -0.00018 -0.00064 -0.00190 -0.00253 2.92596 R18 2.06947 0.00020 -0.00027 -0.00101 -0.00128 2.06819 R19 2.89790 0.00039 0.00006 0.00048 0.00053 2.89843 R20 2.08470 -0.00002 -0.00017 -0.00025 -0.00042 2.08428 R21 2.06705 0.00001 -0.00002 0.00029 0.00027 2.06732 R22 1.92890 -0.00009 -0.00003 -0.00022 -0.00024 1.92866 R23 1.93086 -0.00001 -0.00004 0.00004 -0.00000 1.93086 R24 2.63707 0.00057 0.00044 -0.00113 -0.00069 2.63638 R25 2.77386 -0.00138 0.00043 -0.00352 -0.00309 2.77077 R26 2.07771 0.00000 0.00014 0.00032 0.00046 2.07817 R27 2.68632 0.00001 -0.00016 0.00001 -0.00018 2.68613 R28 2.90599 0.00003 -0.00013 0.00081 0.00069 2.90668 R29 2.66458 0.00029 0.00127 0.00170 0.00298 2.66756 R30 2.09127 -0.00024 -0.00002 -0.00086 -0.00087 2.09039 R31 2.70131 -0.00035 -0.00010 0.00080 0.00071 2.70201 R32 2.89953 0.00009 0.00012 0.00053 0.00066 2.90019 R33 2.06902 -0.00012 0.00017 0.00004 0.00020 2.06923 R34 1.93227 -0.00075 -0.00016 -0.00278 -0.00293 1.92934 R35 1.93141 -0.00044 0.00103 -0.00121 -0.00017 1.93124 R36 2.95037 -0.00005 -0.00035 -0.00003 -0.00040 2.94998 R37 2.89744 -0.00014 0.00023 0.00036 0.00059 2.89803 R38 2.07119 0.00002 0.00015 0.00019 0.00034 2.07154 R39 2.88998 0.00014 -0.00016 -0.00060 -0.00073 2.88925 R40 2.77118 0.00015 0.00091 0.00057 0.00148 2.77266 R41 2.06887 -0.00002 0.00007 -0.00006 0.00001 2.06889 R42 1.85558 -0.00011 0.00039 0.00021 0.00061 1.85618 R43 2.71428 0.00027 -0.00004 0.00188 0.00185 2.71613 R44 2.88698 -0.00012 -0.00020 -0.00010 -0.00029 2.88669 R45 2.67390 0.00038 -0.00022 -0.00092 -0.00114 2.67276 R46 2.08279 -0.00007 0.00002 0.00021 0.00023 2.08302 R47 2.69267 0.00005 0.00010 0.00001 0.00010 2.69277 R48 2.09027 0.00005 0.00002 0.00008 0.00010 2.09037 R49 2.67531 0.00003 -0.00025 -0.00028 -0.00052 2.67479 R50 2.08199 -0.00003 -0.00004 -0.00005 -0.00009 2.08190 R51 2.08823 0.00008 0.00003 0.00026 0.00029 2.08852 R52 1.92275 -0.00005 0.00011 -0.00012 -0.00001 1.92274 R53 1.92904 -0.00009 0.00020 -0.00016 0.00004 1.92909 R54 2.90252 -0.00018 0.00019 -0.00168 -0.00150 2.90102 R55 2.88428 0.00021 0.00021 0.00013 0.00034 2.88462 R56 2.07010 -0.00004 -0.00005 -0.00010 -0.00016 2.06995 R57 2.88901 -0.00026 -0.00054 -0.00149 -0.00204 2.88697 R58 2.69584 -0.00040 -0.00017 -0.00082 -0.00099 2.69485 R59 2.07696 -0.00001 0.00015 0.00018 0.00034 2.07730 R60 1.83735 -0.00029 0.00006 -0.00029 -0.00023 1.83712 R61 1.83287 -0.00009 0.00007 -0.00012 -0.00005 1.83282 R62 1.83073 -0.00008 0.00008 0.00003 0.00011 1.83083 R63 2.71002 -0.00011 -0.00007 -0.00134 -0.00141 2.70860 R64 2.07919 0.00004 0.00019 0.00046 0.00065 2.07984 R65 2.77397 0.00050 -0.00198 -0.00053 -0.00251 2.77147 R66 2.06998 0.00008 0.00016 0.00044 0.00060 2.07058 R67 2.08401 0.00013 0.00017 0.00028 0.00046 2.08447 R68 1.83350 0.00050 -0.00011 0.00060 0.00049 1.83399 R69 1.82941 -0.00006 0.00019 0.00030 0.00049 1.82990 R70 1.92082 0.00009 0.00009 0.00014 0.00023 1.92105 R71 1.91989 -0.00005 -0.00007 -0.00006 -0.00013 1.91976 A1 1.88338 -0.00044 0.00066 -0.00026 0.00040 1.88378 A2 2.00370 -0.00030 0.00112 0.00116 0.00228 2.00597 A3 1.89200 0.00005 0.00022 0.00249 0.00271 1.89471 A4 1.87461 0.00046 -0.00109 -0.00453 -0.00560 1.86901 A5 1.91025 0.00008 -0.00080 0.00021 -0.00059 1.90966 A6 1.89856 0.00017 -0.00021 0.00084 0.00061 1.89917 A7 1.94622 0.00079 0.00123 0.00323 0.00445 1.95067 A8 1.90486 -0.00133 -0.00063 -0.00139 -0.00206 1.90280 A9 1.87056 -0.00044 0.00061 -0.00423 -0.00362 1.86694 A10 1.91346 0.00021 0.00149 0.00395 0.00544 1.91891 A11 1.90318 -0.00012 -0.00239 -0.00304 -0.00543 1.89776 A12 1.92527 0.00091 -0.00034 0.00133 0.00099 1.92626 A13 2.04960 -0.00134 -0.00167 -0.00377 -0.00544 2.04416 A14 1.92282 -0.00011 -0.00117 0.00150 0.00030 1.92312 A15 1.98562 -0.00022 -0.00045 -0.00164 -0.00208 1.98354 A16 1.86800 0.00014 0.00089 0.00137 0.00228 1.87028 A17 1.93123 0.00034 0.00032 -0.00051 -0.00018 1.93104 A18 1.88964 -0.00011 0.00071 -0.00019 0.00052 1.89017 A19 1.86213 -0.00004 -0.00017 -0.00048 -0.00066 1.86148 A20 1.97534 0.00038 -0.00007 -0.00266 -0.00273 1.97261 A21 1.98376 0.00023 -0.00127 -0.00218 -0.00348 1.98027 A22 1.87464 -0.00059 0.00331 0.00243 0.00575 1.88040 A23 1.94590 -0.00053 -0.00159 0.00458 0.00298 1.94888 A24 1.79168 0.00006 -0.00069 -0.00431 -0.00500 1.78668 A25 1.87793 0.00044 0.00073 0.00215 0.00290 1.88083 A26 1.90173 -0.00007 -0.00001 -0.00368 -0.00369 1.89804 A27 1.85175 0.00048 0.00033 -0.00154 -0.00120 1.85055 A28 1.90766 -0.00063 0.00072 -0.00218 -0.00144 1.90622 A29 1.92635 -0.00008 0.00040 -0.00102 -0.00064 1.92570 A30 1.92716 0.00026 -0.00074 0.00329 0.00247 1.92963 A31 1.90738 -0.00026 -0.00178 -0.00002 -0.00177 1.90561 A32 1.94153 0.00024 0.00104 0.00136 0.00241 1.94394 A33 1.95570 -0.00012 0.00145 -0.00005 0.00139 1.95708 A34 1.90868 -0.00001 -0.00066 0.00052 -0.00014 1.90853 A35 1.91459 0.00017 0.00099 0.00066 0.00166 1.91625 A36 1.90796 0.00006 -0.00073 -0.00071 -0.00144 1.90652 A37 1.91174 -0.00005 -0.00123 -0.00065 -0.00188 1.90986 A38 1.86283 -0.00004 0.00011 0.00025 0.00036 1.86319 A39 1.88293 -0.00039 -0.00002 -0.00269 -0.00272 1.88022 A40 1.89671 0.00004 0.00002 -0.00010 -0.00008 1.89663 A41 1.82863 0.00002 0.00060 0.00023 0.00082 1.82945 A42 2.06804 0.00343 -0.00034 0.00624 0.00590 2.07394 A43 1.91521 -0.00042 0.00328 -0.00192 0.00137 1.91658 A44 1.98839 0.00026 0.00106 -0.00072 0.00036 1.98875 A45 1.90013 -0.00001 -0.00057 -0.00024 -0.00083 1.89929 A46 1.93082 0.00024 -0.00533 0.00056 -0.00476 1.92606 A47 1.86355 0.00026 -0.00095 0.00101 0.00006 1.86361 A48 1.86063 -0.00032 0.00241 0.00152 0.00390 1.86453 A49 2.09091 0.00017 0.00223 0.00455 0.00665 2.09755 A50 1.89288 -0.00046 0.00025 -0.00074 -0.00052 1.89236 A51 1.95830 0.00030 0.00046 -0.00027 0.00020 1.95850 A52 1.87634 0.00006 0.00056 0.00036 0.00093 1.87727 A53 1.93993 0.00017 -0.00128 -0.00145 -0.00270 1.93723 A54 1.88915 0.00023 0.00003 0.00306 0.00308 1.89223 A55 1.90496 -0.00029 0.00003 -0.00077 -0.00074 1.90422 A56 1.98429 0.00071 0.00197 -0.00132 0.00065 1.98494 A57 1.89309 -0.00122 0.00161 0.00118 0.00279 1.89588 A58 1.95707 0.00036 0.00018 -0.00011 0.00008 1.95714 A59 1.88718 0.00018 -0.00115 0.00130 0.00014 1.88732 A60 1.81667 0.00021 -0.00254 0.00095 -0.00160 1.81508 A61 1.92369 -0.00019 -0.00027 -0.00207 -0.00236 1.92133 A62 1.89768 -0.00017 0.00049 0.00257 0.00304 1.90072 A63 1.90126 -0.00055 -0.00212 -0.00074 -0.00288 1.89838 A64 1.83519 0.00041 -0.00173 0.00796 0.00619 1.84137 A65 1.96921 -0.00042 0.00139 0.00276 0.00408 1.97329 A66 1.96856 0.00014 -0.00022 0.00107 0.00089 1.96945 A67 1.80606 0.00015 -0.00006 -0.00058 -0.00063 1.80543 A68 1.95825 0.00044 -0.00093 0.00012 -0.00080 1.95746 A69 1.88066 0.00000 0.00035 -0.00090 -0.00053 1.88013 A70 1.86946 -0.00035 -0.00054 -0.00302 -0.00357 1.86588 A71 1.88807 0.00019 -0.00005 0.00245 0.00237 1.89044 A72 1.90768 -0.00012 0.00028 0.00172 0.00201 1.90969 A73 1.88248 0.00009 0.00024 -0.00114 -0.00089 1.88159 A74 2.02038 0.00008 -0.00107 0.00010 -0.00096 2.01941 A75 1.88905 -0.00013 0.00047 -0.00154 -0.00106 1.88799 A76 1.87189 -0.00011 0.00022 -0.00180 -0.00159 1.87031 A77 1.80215 0.00009 -0.00034 -0.00041 -0.00074 1.80140 A78 1.98513 0.00025 0.00016 -0.00007 0.00008 1.98521 A79 1.92580 -0.00042 0.00101 -0.00001 0.00100 1.92680 A80 1.91461 0.00006 -0.00028 0.00028 -0.00001 1.91460 A81 1.86204 0.00015 -0.00047 -0.00210 -0.00257 1.85947 A82 1.95255 0.00024 0.00032 0.00086 0.00119 1.95373 A83 1.87967 0.00001 0.00019 -0.00015 0.00005 1.87971 A84 1.92680 -0.00005 -0.00080 0.00098 0.00017 1.92697 A85 1.92555 0.00011 0.00019 0.00044 0.00057 1.92612 A86 1.97798 -0.00012 0.00035 -0.00055 -0.00017 1.97780 A87 1.90090 0.00003 -0.00038 0.00010 -0.00027 1.90063 A88 1.86457 -0.00005 0.00043 -0.00035 0.00009 1.86466 A89 1.88065 -0.00000 -0.00027 0.00045 0.00019 1.88084 A90 1.91169 0.00003 -0.00034 -0.00004 -0.00039 1.91130 A91 1.88874 -0.00024 0.00025 -0.00049 -0.00024 1.88850 A92 1.92523 0.00006 -0.00021 -0.00000 -0.00021 1.92502 A93 1.88755 0.00012 -0.00014 0.00048 0.00035 1.88790 A94 1.94790 0.00003 0.00025 0.00021 0.00046 1.94835 A95 1.94579 0.00004 -0.00013 0.00015 0.00002 1.94581 A96 1.86801 -0.00001 -0.00004 -0.00034 -0.00037 1.86764 A97 1.91575 -0.00008 -0.00132 -0.00033 -0.00166 1.91409 A98 1.92517 0.00029 -0.00101 0.00099 -0.00003 1.92514 A99 1.85863 -0.00007 -0.00065 0.00034 -0.00032 1.85831 A100 1.89766 -0.00024 0.00102 -0.00143 -0.00041 1.89724 A101 1.84878 0.00068 -0.00139 0.00249 0.00111 1.84990 A102 1.90835 -0.00038 0.00067 -0.00063 0.00004 1.90839 A103 2.00740 -0.00043 -0.00025 0.00176 0.00151 2.00891 A104 1.90360 0.00034 -0.00016 -0.00037 -0.00053 1.90307 A105 1.89590 0.00001 0.00014 -0.00185 -0.00171 1.89419 A106 1.92820 0.00033 -0.00078 -0.00095 -0.00174 1.92646 A107 1.86101 -0.00009 -0.00082 0.00107 0.00026 1.86126 A108 1.90216 -0.00007 -0.00001 0.00027 0.00027 1.90243 A109 1.95206 -0.00010 0.00028 0.00074 0.00102 1.95309 A110 1.89405 -0.00014 0.00126 0.00014 0.00141 1.89546 A111 1.92594 0.00008 0.00002 -0.00130 -0.00128 1.92466 A112 1.84770 0.00008 0.00088 -0.00130 -0.00042 1.84728 A113 1.89313 -0.00001 -0.00015 -0.00054 -0.00069 1.89245 A114 1.88721 0.00011 -0.00022 0.00005 -0.00017 1.88704 A115 1.90009 0.00013 0.00046 -0.00311 -0.00266 1.89743 A116 1.96105 0.00020 -0.00021 0.00348 0.00327 1.96432 A117 1.91362 0.00010 0.00086 0.00070 0.00156 1.91518 A118 1.86486 -0.00036 -0.00007 -0.00322 -0.00327 1.86159 A119 1.89315 -0.00008 -0.00061 0.00214 0.00153 1.89468 A120 1.92913 -0.00001 -0.00047 -0.00016 -0.00064 1.92849 A121 1.91115 0.00084 -0.00071 0.00027 -0.00044 1.91071 A122 1.89199 -0.00045 0.00063 -0.00180 -0.00117 1.89082 A123 1.90912 -0.00008 -0.00035 0.00065 0.00030 1.90942 A124 1.89238 0.00001 -0.00071 0.00022 -0.00049 1.89189 A125 1.97457 -0.00045 0.00105 0.00132 0.00237 1.97694 A126 1.88275 0.00010 0.00009 -0.00082 -0.00073 1.88202 A127 1.85369 -0.00034 0.00033 0.00070 0.00103 1.85472 A128 1.88779 0.00034 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0.03849 D34 -1.52753 0.00024 0.00435 -0.01107 -0.00676 -1.53429 D35 2.67758 -0.00001 0.00467 -0.01295 -0.00825 2.66933 D36 0.53691 0.00016 0.00264 -0.01253 -0.00989 0.52702 D37 -0.99235 -0.00007 0.00198 0.00310 0.00508 -0.98727 D38 1.12606 -0.00009 0.00155 0.00252 0.00407 1.13013 D39 -3.11967 -0.00005 0.00188 0.00351 0.00538 -3.11429 D40 3.07993 0.00004 0.00319 0.00450 0.00770 3.08762 D41 -1.08485 0.00003 0.00277 0.00392 0.00669 -1.07816 D42 0.95261 0.00007 0.00309 0.00490 0.00799 0.96060 D43 1.04498 -0.00003 0.00281 0.00547 0.00828 1.05326 D44 -3.11980 -0.00005 0.00239 0.00489 0.00728 -3.11252 D45 -1.08234 -0.00001 0.00271 0.00588 0.00858 -1.07376 D46 0.84933 -0.00012 0.00252 0.00037 0.00291 0.85223 D47 -1.12414 0.00004 0.00183 0.00152 0.00336 -1.12078 D48 3.02492 -0.00016 0.00088 0.00071 0.00157 3.02650 D49 1.05145 -0.00000 0.00018 0.00185 0.00203 1.05348 D50 -1.20637 -0.00013 0.00179 -0.00007 0.00172 -1.20465 D51 3.10335 0.00002 0.00110 0.00107 0.00217 3.10552 D52 -1.07019 -0.00098 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-0.00593 1.05552 D178 -3.07622 -0.00005 0.00269 -0.01190 -0.00921 -3.08543 D179 1.14486 0.00019 0.00259 -0.00801 -0.00541 1.13945 D180 -1.00767 -0.00001 0.00272 -0.01074 -0.00802 -1.01570 D181 1.07256 -0.00003 0.00280 -0.01043 -0.00763 1.06494 D182 -0.98954 0.00021 0.00271 -0.00653 -0.00382 -0.99336 D183 3.14111 0.00001 0.00284 -0.00927 -0.00644 3.13467 D184 1.03995 -0.00017 0.00065 -0.01066 -0.01001 1.02993 D185 3.10140 0.00006 -0.00024 -0.01129 -0.01153 3.08987 D186 -1.13304 -0.00012 0.00003 -0.01294 -0.01290 -1.14594 D187 3.13621 -0.00025 0.00080 -0.00964 -0.00884 3.12738 D188 -1.08552 -0.00002 -0.00009 -0.01027 -0.01035 -1.09587 D189 0.96323 -0.00020 0.00019 -0.01191 -0.01172 0.95150 D190 -1.00843 -0.00009 0.00053 -0.01032 -0.00979 -1.01822 D191 1.05302 0.00013 -0.00036 -0.01095 -0.01131 1.04171 D192 3.10177 -0.00004 -0.00008 -0.01260 -0.01268 3.08909 D193 0.95212 0.00017 -0.00122 0.00895 0.00772 0.95984 D194 3.07392 0.00028 -0.00124 0.00948 0.00823 3.08215 D195 -1.12925 0.00003 -0.00216 0.00865 0.00649 -1.12276 D196 3.02219 0.00021 -0.00258 0.01015 0.00756 3.02975 D197 -1.13919 0.00031 -0.00260 0.01067 0.00807 -1.13113 D198 0.94083 0.00007 -0.00353 0.00985 0.00632 0.94715 D199 -1.13232 0.00015 -0.00152 0.00909 0.00757 -1.12475 D200 0.98948 0.00025 -0.00155 0.00962 0.00808 0.99756 D201 3.06950 0.00001 -0.00247 0.00880 0.00633 3.07584 D202 -3.07996 -0.00027 -0.00168 -0.02546 -0.02714 -3.10711 D203 1.09366 -0.00056 -0.00036 -0.02542 -0.02578 1.06789 D204 -1.01660 -0.00037 -0.00216 -0.02521 -0.02736 -1.04397 D205 -1.56340 0.00011 0.01722 0.05012 0.06733 -1.49606 D206 2.63699 0.00006 0.01682 0.05398 0.07081 2.70780 D207 0.58043 0.00037 0.01784 0.05339 0.07123 0.65166 D208 -1.43094 -0.00002 0.00911 0.01856 0.02767 -1.40328 D209 2.76081 0.00014 0.01019 0.02008 0.03027 2.79108 D210 2.79103 0.00004 0.00916 0.02045 0.02961 2.82064 D211 0.69960 0.00020 0.01024 0.02197 0.03221 0.73181 D212 0.70341 0.00018 0.00887 0.02050 0.02938 0.73278 D213 -1.38803 0.00034 0.00995 0.02203 0.03198 -1.35605 Item Value Threshold Converged? Maximum Force 0.003430 0.002500 NO RMS Force 0.000373 0.001667 YES Maximum Displacement 0.193372 0.010000 NO RMS Displacement 0.050506 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887290 1.450058 0.069952 2 6 0 -0.457870 0.708883 0.141761 3 8 0 1.853439 0.559138 -0.517511 4 6 0 0.877260 2.729403 -0.780626 5 6 0 -1.622039 1.667399 0.454376 6 8 0 -0.378643 -0.297620 1.138579 7 6 0 2.660906 -0.158625 0.350681 8 6 0 -0.277917 3.640293 -0.351987 9 7 0 2.147611 3.460544 -0.757986 10 8 0 -2.908106 1.009497 0.465570 11 6 0 -1.635124 2.930803 -0.436232 12 8 0 3.803191 0.682018 0.619590 13 6 0 3.103494 -1.474386 -0.335093 14 6 0 -3.364077 0.403783 -0.705556 15 7 0 -2.720082 3.866804 -0.125445 16 6 0 5.085653 0.102528 0.819539 17 6 0 4.313824 -1.170614 -1.234386 18 8 0 2.058797 -2.067454 -1.076389 19 8 0 -2.814053 -0.896347 -0.932690 20 6 0 -4.890787 0.269276 -0.625486 21 6 0 5.511296 -0.854735 -0.337781 22 6 0 5.233848 -0.554302 2.197382 23 7 0 4.503687 -2.271876 -2.185136 24 6 0 -3.068281 -1.826577 0.133102 25 6 0 -5.280762 -0.733636 0.458744 26 8 0 -5.470320 1.540123 -0.402959 27 8 0 6.523589 -0.308040 -1.178540 28 8 0 5.015058 0.435736 3.185013 29 6 0 -4.581186 -2.071096 0.222702 30 6 0 -2.229787 -3.063316 -0.179202 31 8 0 -6.700326 -0.859403 0.407249 32 8 0 -4.936559 -2.920285 1.321350 33 7 0 -0.814096 -2.687857 -0.255068 34 1 0 1.200605 1.706328 1.092111 35 1 0 -0.627733 0.258026 -0.843057 36 1 0 0.707696 2.424273 -1.823691 37 1 0 -1.515769 1.993792 1.497179 38 1 0 -0.460807 -1.185117 0.702872 39 1 0 2.130939 -0.355782 1.287730 40 1 0 -0.109726 3.981146 0.683405 41 1 0 -0.295978 4.535995 -0.979826 42 1 0 2.895220 2.790351 -0.941161 43 1 0 2.318836 3.789304 0.194172 44 1 0 -1.768892 2.624887 -1.484043 45 1 0 3.425338 -2.173139 0.459774 46 1 0 -3.082871 0.970174 -1.599494 47 1 0 -2.597152 4.210884 0.827898 48 1 0 -3.604453 3.354682 -0.119110 49 1 0 5.760775 0.966032 0.803730 50 1 0 4.079835 -0.275390 -1.819556 51 1 0 2.519204 -2.424286 -1.867281 52 1 0 -5.221040 -0.139421 -1.594471 53 1 0 5.867367 -1.807190 0.097727 54 1 0 4.526463 -1.392746 2.299099 55 1 0 6.251498 -0.979443 2.268824 56 1 0 5.110872 -1.968941 -2.943289 57 1 0 4.976238 -3.054471 -1.730899 58 1 0 -2.718826 -1.398874 1.079033 59 1 0 -4.968267 -0.342357 1.437323 60 1 0 -6.406163 1.373077 -0.199510 61 1 0 7.320590 -0.164018 -0.644944 62 1 0 4.982660 -0.002166 4.048630 63 1 0 -4.945931 -2.494654 -0.725394 64 1 0 -2.354055 -3.779957 0.640279 65 1 0 -2.605064 -3.536999 -1.101981 66 1 0 -6.944875 -1.472866 1.118403 67 1 0 -4.858515 -3.840558 1.030325 68 1 0 -0.583436 -2.275137 -1.155006 69 1 0 -0.187409 -3.478477 -0.135799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2192756 0.0668610 0.0577178 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4072.2463815952 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.93042382 A.U. after 11 cycles Convg = 0.4927D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002226686 RMS 0.000321040 Step number 74 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.22D-01 RLast= 2.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00150 0.00263 0.00289 0.00329 0.00364 Eigenvalues --- 0.00505 0.00549 0.00578 0.00613 0.00703 Eigenvalues --- 0.00711 0.00773 0.00828 0.00970 0.01056 Eigenvalues --- 0.01146 0.01218 0.01294 0.01334 0.01373 Eigenvalues --- 0.01529 0.01595 0.01824 0.01969 0.02224 Eigenvalues --- 0.02849 0.02908 0.03064 0.03184 0.03383 Eigenvalues --- 0.03625 0.03883 0.04046 0.04142 0.04182 Eigenvalues --- 0.04286 0.04303 0.04339 0.04424 0.04528 Eigenvalues --- 0.04621 0.04701 0.04784 0.04798 0.04826 Eigenvalues --- 0.04879 0.04967 0.04975 0.05027 0.05152 Eigenvalues --- 0.05214 0.05242 0.05319 0.05388 0.05432 Eigenvalues --- 0.05463 0.05606 0.05714 0.05716 0.05837 Eigenvalues --- 0.05932 0.05970 0.06032 0.06296 0.06440 Eigenvalues --- 0.06606 0.06653 0.06782 0.06832 0.06955 Eigenvalues --- 0.07101 0.07257 0.07474 0.07599 0.08024 Eigenvalues --- 0.08216 0.08458 0.08537 0.09047 0.09229 Eigenvalues --- 0.09484 0.10042 0.10326 0.10524 0.10923 Eigenvalues --- 0.11157 0.11837 0.12168 0.12750 0.12992 Eigenvalues --- 0.13715 0.14335 0.15142 0.15624 0.15785 Eigenvalues --- 0.15879 0.15949 0.16005 0.16026 0.16041 Eigenvalues --- 0.16075 0.16156 0.16204 0.16272 0.16372 Eigenvalues --- 0.16438 0.16447 0.16601 0.16874 0.17078 Eigenvalues --- 0.17702 0.17823 0.18292 0.18570 0.19231 Eigenvalues --- 0.19380 0.19577 0.19786 0.20368 0.20833 Eigenvalues --- 0.21109 0.21523 0.21912 0.22328 0.23803 Eigenvalues --- 0.25333 0.25569 0.26222 0.26678 0.26819 Eigenvalues --- 0.26912 0.27181 0.27257 0.27372 0.27701 Eigenvalues --- 0.28047 0.28388 0.28912 0.29248 0.29517 Eigenvalues --- 0.30783 0.32755 0.33279 0.34007 0.34144 Eigenvalues --- 0.34177 0.34218 0.34291 0.34308 0.34331 Eigenvalues --- 0.34364 0.34414 0.34425 0.34429 0.34459 Eigenvalues --- 0.34518 0.34566 0.34599 0.34669 0.34738 Eigenvalues --- 0.34825 0.35102 0.35282 0.35408 0.35538 Eigenvalues --- 0.35978 0.36463 0.36878 0.37773 0.38299 Eigenvalues --- 0.38521 0.38879 0.39517 0.40565 0.40871 Eigenvalues --- 0.41283 0.41546 0.41891 0.42095 0.42931 Eigenvalues --- 0.43693 0.43916 0.43983 0.44059 0.44064 Eigenvalues --- 0.44126 0.44219 0.44615 0.45824 0.47273 Eigenvalues --- 0.49717 0.51323 0.51428 0.51488 0.51547 Eigenvalues --- 0.51629 0.51933 0.54110 0.71528 1.24103 Eigenvalues --- 2.953731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.320 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.86307 0.25141 -0.21728 0.27107 -0.24194 DIIS coeff's: 0.09849 -0.01196 -0.01287 Cosine: 0.933 > 0.500 Length: 1.052 GDIIS step was calculated using 8 of the last 74 vectors. Iteration 1 RMS(Cart)= 0.01275867 RMS(Int)= 0.00004031 Iteration 2 RMS(Cart)= 0.00008053 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000745 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90548 -0.00043 0.00041 -0.00036 0.00005 2.90553 R2 2.72035 0.00045 -0.00014 0.00016 0.00003 2.72038 R3 2.90324 0.00038 0.00011 0.00132 0.00143 2.90467 R4 2.07754 0.00004 -0.00001 0.00001 -0.00000 2.07754 R5 2.91028 -0.00014 0.00003 -0.00054 -0.00051 2.90977 R6 2.68113 -0.00005 -0.00012 0.00101 0.00089 2.68202 R7 2.07181 0.00037 -0.00030 0.00002 -0.00027 2.07153 R8 2.61912 0.00088 -0.00006 0.00240 0.00234 2.62146 R9 2.89559 0.00007 0.00011 0.00033 0.00044 2.89604 R10 2.77016 0.00016 0.00010 0.00041 0.00051 2.77067 R11 2.07856 -0.00011 0.00002 0.00006 0.00008 2.07864 R12 2.72994 0.00035 -0.00075 0.00074 -0.00001 2.72993 R13 2.92117 -0.00053 0.00014 -0.00097 -0.00084 2.92032 R14 2.07462 -0.00008 0.00023 -0.00002 0.00021 2.07484 R15 1.87478 -0.00002 -0.00037 0.00030 -0.00006 1.87472 R16 2.72789 -0.00027 0.00011 -0.00062 -0.00051 2.72738 R17 2.92596 0.00031 0.00025 -0.00107 -0.00082 2.92514 R18 2.06819 0.00008 0.00016 -0.00028 -0.00012 2.06807 R19 2.89843 0.00012 0.00064 -0.00053 0.00010 2.89853 R20 2.08428 0.00013 0.00007 0.00021 0.00028 2.08456 R21 2.06732 -0.00009 -0.00008 -0.00008 -0.00016 2.06717 R22 1.92866 0.00008 0.00005 -0.00001 0.00004 1.92870 R23 1.93086 0.00001 -0.00002 0.00007 0.00006 1.93091 R24 2.63638 0.00004 -0.00009 -0.00040 -0.00048 2.63590 R25 2.77077 -0.00033 0.00063 -0.00226 -0.00163 2.76913 R26 2.07817 -0.00012 -0.00009 -0.00018 -0.00027 2.07790 R27 2.68613 -0.00033 -0.00014 -0.00025 -0.00039 2.68575 R28 2.90668 -0.00037 -0.00030 0.00015 -0.00016 2.90652 R29 2.66756 -0.00044 -0.00051 -0.00061 -0.00112 2.66644 R30 2.09039 0.00005 0.00015 0.00016 0.00030 2.09070 R31 2.70201 -0.00050 -0.00003 0.00038 0.00036 2.70237 R32 2.90019 0.00008 0.00031 0.00006 0.00037 2.90056 R33 2.06923 -0.00010 0.00020 0.00045 0.00064 2.06987 R34 1.92934 0.00025 0.00029 -0.00039 -0.00010 1.92924 R35 1.93124 -0.00041 -0.00010 -0.00084 -0.00095 1.93029 R36 2.94998 -0.00024 0.00017 -0.00019 -0.00001 2.94997 R37 2.89803 -0.00039 -0.00007 -0.00046 -0.00053 2.89750 R38 2.07154 -0.00001 -0.00003 0.00014 0.00011 2.07165 R39 2.88925 -0.00015 0.00022 -0.00073 -0.00051 2.88874 R40 2.77266 -0.00022 -0.00022 -0.00084 -0.00106 2.77160 R41 2.06889 0.00005 -0.00001 0.00016 0.00015 2.06904 R42 1.85618 -0.00026 -0.00012 -0.00017 -0.00028 1.85590 R43 2.71613 0.00004 -0.00045 0.00012 -0.00033 2.71580 R44 2.88669 -0.00036 0.00023 0.00006 0.00029 2.88698 R45 2.67276 0.00063 0.00021 -0.00044 -0.00023 2.67253 R46 2.08302 -0.00010 -0.00004 0.00006 0.00002 2.08304 R47 2.69277 0.00007 0.00000 -0.00005 -0.00005 2.69272 R48 2.09037 0.00004 -0.00007 -0.00001 -0.00008 2.09029 R49 2.67479 0.00005 0.00008 0.00018 0.00026 2.67505 R50 2.08190 0.00026 0.00010 0.00023 0.00033 2.08223 R51 2.08852 0.00004 -0.00003 0.00003 -0.00000 2.08852 R52 1.92274 -0.00005 0.00002 -0.00017 -0.00015 1.92259 R53 1.92909 -0.00010 0.00000 -0.00021 -0.00021 1.92887 R54 2.90102 0.00014 0.00029 0.00006 0.00035 2.90137 R55 2.88462 -0.00021 0.00019 -0.00000 0.00019 2.88481 R56 2.06995 0.00010 -0.00008 0.00011 0.00004 2.06999 R57 2.88697 -0.00011 0.00050 0.00002 0.00053 2.88749 R58 2.69485 -0.00022 0.00007 0.00020 0.00027 2.69513 R59 2.07730 -0.00004 -0.00007 -0.00010 -0.00017 2.07712 R60 1.83712 -0.00014 0.00003 0.00003 0.00006 1.83718 R61 1.83282 -0.00008 -0.00000 -0.00005 -0.00005 1.83277 R62 1.83083 -0.00009 -0.00002 -0.00003 -0.00005 1.83079 R63 2.70860 0.00005 0.00029 -0.00080 -0.00051 2.70809 R64 2.07984 -0.00005 -0.00009 0.00023 0.00014 2.07998 R65 2.77147 0.00035 0.00080 0.00006 0.00087 2.77233 R66 2.07058 0.00004 -0.00016 0.00008 -0.00008 2.07050 R67 2.08447 0.00015 -0.00013 0.00013 -0.00001 2.08446 R68 1.83399 0.00031 -0.00012 0.00008 -0.00004 1.83395 R69 1.82990 -0.00007 -0.00006 0.00020 0.00013 1.83004 R70 1.92105 0.00001 0.00005 -0.00008 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0.00001 -0.00212 -0.00615 -0.00828 2.47495 D107 0.36278 0.00006 -0.00263 -0.00527 -0.00790 0.35488 D108 -1.72129 0.00007 -0.00217 -0.00694 -0.00911 -1.73040 D109 1.00999 -0.00092 -0.00241 -0.00281 -0.00522 1.00477 D110 -1.09726 -0.00002 -0.00197 -0.00151 -0.00347 -1.10073 D111 -3.13936 0.00003 -0.00274 -0.00160 -0.00434 3.13949 D112 -1.17962 0.00023 0.00094 0.00199 0.00293 -1.17669 D113 0.98140 0.00009 0.00126 0.00136 0.00262 0.98402 D114 3.06735 0.00024 0.00152 0.00242 0.00394 3.07129 D115 0.98222 -0.00024 0.00066 0.00187 0.00253 0.98475 D116 -3.13994 -0.00039 0.00098 0.00123 0.00221 -3.13773 D117 -1.05398 -0.00024 0.00124 0.00229 0.00353 -1.05045 D118 2.95445 0.00042 0.00132 0.00237 0.00369 2.95815 D119 -1.16771 0.00028 0.00164 0.00174 0.00338 -1.16433 D120 0.91824 0.00042 0.00191 0.00280 0.00470 0.92295 D121 -0.22343 -0.00002 -0.00385 -0.00144 -0.00528 -0.22871 D122 1.86681 0.00001 -0.00368 -0.00144 -0.00512 1.86170 D123 -2.28465 0.00001 -0.00379 -0.00144 -0.00523 -2.28988 D124 2.02745 -0.00012 -0.00502 -0.00099 -0.00601 2.02144 D125 -2.16549 -0.00009 -0.00486 -0.00099 -0.00585 -2.17134 D126 -0.03377 -0.00009 -0.00496 -0.00099 -0.00596 -0.03973 D127 -2.20720 -0.00003 -0.00396 -0.00195 -0.00591 -2.21311 D128 -0.11695 -0.00000 -0.00379 -0.00195 -0.00575 -0.12270 D129 2.01477 -0.00000 -0.00390 -0.00195 -0.00586 2.00891 D130 -1.03397 -0.00006 -0.00218 -0.00500 -0.00718 -1.04114 D131 1.10178 -0.00012 -0.00262 -0.00503 -0.00765 1.09413 D132 3.13889 -0.00007 -0.00226 -0.00492 -0.00717 3.13171 D133 2.99633 0.00001 -0.00100 -0.00616 -0.00716 2.98917 D134 -1.15111 -0.00005 -0.00144 -0.00619 -0.00764 -1.15874 D135 0.88600 -0.00000 -0.00108 -0.00608 -0.00716 0.87884 D136 0.93931 0.00003 -0.00176 -0.00473 -0.00649 0.93282 D137 3.07505 -0.00003 -0.00220 -0.00477 -0.00696 3.06809 D138 -1.17102 0.00002 -0.00184 -0.00465 -0.00649 -1.17751 D139 -0.77444 -0.00015 0.00201 0.00259 0.00460 -0.76984 D140 -2.93174 -0.00011 0.00186 0.00290 0.00476 -2.92697 D141 1.29888 -0.00011 0.00194 0.00255 0.00449 1.30338 D142 -2.92517 0.00003 0.00296 0.00189 0.00486 -2.92031 D143 1.20072 0.00008 0.00282 0.00220 0.00502 1.20574 D144 -0.85184 0.00007 0.00290 0.00185 0.00475 -0.84709 D145 1.26054 0.00001 0.00206 0.00216 0.00421 1.26476 D146 -0.89675 0.00006 0.00191 0.00246 0.00438 -0.89237 D147 -2.94931 0.00005 0.00200 0.00211 0.00411 -2.94521 D148 2.85604 0.00004 -0.00041 0.00213 0.00172 2.85776 D149 -1.38585 0.00009 0.00005 0.00330 0.00335 -1.38251 D150 -1.28657 -0.00003 -0.00143 0.00217 0.00074 -1.28583 D151 0.75472 0.00002 -0.00097 0.00334 0.00237 0.75709 D152 0.82048 0.00003 -0.00047 0.00181 0.00134 0.82181 D153 2.86177 0.00007 -0.00001 0.00298 0.00296 2.86474 D154 1.12650 -0.00013 0.00069 -0.00098 -0.00030 1.12619 D155 -2.98795 -0.00021 0.00085 -0.00102 -0.00017 -2.98812 D156 -0.94932 -0.00015 0.00078 -0.00161 -0.00083 -0.95015 D157 -0.95400 0.00032 0.00114 0.00001 0.00115 -0.95284 D158 -3.07914 0.00013 0.00125 -0.00073 0.00051 -3.07863 D159 1.12637 0.00004 0.00115 -0.00049 0.00066 1.12703 D160 -3.09225 0.00032 0.00031 -0.00015 0.00017 -3.09208 D161 1.06579 0.00013 0.00042 -0.00089 -0.00047 1.06532 D162 -1.01188 0.00004 0.00032 -0.00065 -0.00033 -1.01221 D163 1.06960 0.00028 0.00100 -0.00043 0.00057 1.07016 D164 -1.05555 0.00009 0.00110 -0.00117 -0.00007 -1.05562 D165 -3.13322 0.00000 0.00100 -0.00093 0.00007 -3.13315 D166 -2.96469 0.00028 0.00108 0.00248 0.00355 -2.96113 D167 -0.81950 -0.00007 0.00124 0.00175 0.00299 -0.81651 D168 1.27441 0.00005 0.00044 0.00170 0.00214 1.27654 D169 1.09376 -0.00002 -0.00066 -0.00064 -0.00129 1.09246 D170 -3.06442 0.00001 -0.00046 -0.00045 -0.00091 -3.06534 D171 -1.03200 -0.00004 -0.00054 -0.00037 -0.00091 -1.03291 D172 3.00214 0.00002 -0.00461 0.00792 0.00331 3.00545 D173 0.88073 0.00008 -0.00436 0.00805 0.00369 0.88442 D174 -1.20707 -0.00004 -0.00449 0.00784 0.00334 -1.20373 D175 -1.01422 0.00013 0.00160 0.00294 0.00455 -1.00967 D176 -3.07252 0.00045 0.00122 0.00410 0.00532 -3.06720 D177 1.05552 0.00021 0.00142 0.00324 0.00466 1.06017 D178 -3.08543 -0.00015 0.00180 0.00329 0.00509 -3.08034 D179 1.13945 0.00016 0.00142 0.00444 0.00586 1.14532 D180 -1.01570 -0.00008 0.00162 0.00359 0.00520 -1.01049 D181 1.06494 -0.00012 0.00168 0.00251 0.00419 1.06913 D182 -0.99336 0.00019 0.00130 0.00367 0.00497 -0.98840 D183 3.13467 -0.00005 0.00150 0.00281 0.00431 3.13898 D184 1.02993 0.00002 0.00435 -0.00510 -0.00075 1.02919 D185 3.08987 -0.00004 0.00436 -0.00558 -0.00123 3.08864 D186 -1.14594 0.00001 0.00467 -0.00461 0.00007 -1.14587 D187 3.12738 0.00006 0.00431 -0.00446 -0.00015 3.12723 D188 -1.09587 0.00001 0.00432 -0.00495 -0.00063 -1.09650 D189 0.95150 0.00006 0.00464 -0.00397 0.00066 0.95217 D190 -1.01822 0.00014 0.00434 -0.00356 0.00079 -1.01744 D191 1.04171 0.00008 0.00435 -0.00404 0.00030 1.04202 D192 3.08909 0.00013 0.00467 -0.00307 0.00160 3.09069 D193 0.95984 0.00003 -0.00213 -0.00236 -0.00450 0.95535 D194 3.08215 0.00010 -0.00215 -0.00196 -0.00411 3.07804 D195 -1.12276 -0.00004 -0.00213 -0.00246 -0.00459 -1.12734 D196 3.02975 0.00013 -0.00212 -0.00182 -0.00394 3.02581 D197 -1.13113 0.00021 -0.00214 -0.00142 -0.00356 -1.13468 D198 0.94715 0.00006 -0.00212 -0.00191 -0.00403 0.94312 D199 -1.12475 0.00015 -0.00224 -0.00230 -0.00454 -1.12930 D200 0.99756 0.00023 -0.00226 -0.00190 -0.00416 0.99340 D201 3.07584 0.00008 -0.00224 -0.00239 -0.00464 3.07120 D202 -3.10711 -0.00013 0.00507 -0.00088 0.00419 -3.10292 D203 1.06789 -0.00056 0.00447 -0.00208 0.00239 1.07028 D204 -1.04397 -0.00025 0.00492 -0.00116 0.00377 -1.04020 D205 -1.49606 -0.00009 -0.00864 0.02459 0.01595 -1.48011 D206 2.70780 0.00008 -0.00918 0.02446 0.01528 2.72308 D207 0.65166 0.00019 -0.00891 0.02515 0.01624 0.66790 D208 -1.40328 -0.00010 -0.00497 0.00465 -0.00032 -1.40360 D209 2.79108 0.00006 -0.00565 0.00497 -0.00069 2.79039 D210 2.82064 0.00008 -0.00576 0.00506 -0.00071 2.81994 D211 0.73181 0.00024 -0.00645 0.00537 -0.00107 0.73074 D212 0.73278 0.00009 -0.00554 0.00507 -0.00046 0.73232 D213 -1.35605 0.00025 -0.00623 0.00539 -0.00083 -1.35688 Item Value Threshold Converged? Maximum Force 0.002227 0.002500 YES RMS Force 0.000321 0.001667 YES Maximum Displacement 0.071299 0.010000 NO RMS Displacement 0.012773 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887138 1.441188 0.072000 2 6 0 -0.458828 0.701098 0.140371 3 8 0 1.855111 0.552286 -0.515552 4 6 0 0.875631 2.722942 -0.776301 5 6 0 -1.620813 1.660447 0.457201 6 8 0 -0.385687 -0.308324 1.135375 7 6 0 2.662175 -0.167449 0.353359 8 6 0 -0.275686 3.635866 -0.340820 9 7 0 2.147523 3.452113 -0.760039 10 8 0 -2.909058 1.006772 0.464022 11 6 0 -1.635432 2.930843 -0.422598 12 8 0 3.799214 0.675438 0.635695 13 6 0 3.115188 -1.475440 -0.339454 14 6 0 -3.362469 0.403823 -0.709218 15 7 0 -2.718491 3.863705 -0.100047 16 6 0 5.085311 0.101414 0.826387 17 6 0 4.319550 -1.154437 -1.240631 18 8 0 2.073930 -2.075672 -1.078695 19 8 0 -2.817211 -0.898613 -0.935828 20 6 0 -4.890022 0.274532 -0.632926 21 6 0 5.516470 -0.836865 -0.344352 22 6 0 5.237442 -0.573328 2.194802 23 7 0 4.514114 -2.245375 -2.201415 24 6 0 -3.074197 -1.826483 0.131123 25 6 0 -5.284681 -0.725341 0.452630 26 8 0 -5.467989 1.546576 -0.413975 27 8 0 6.519907 -0.268795 -1.181504 28 8 0 5.022020 0.404641 3.195311 29 6 0 -4.587949 -2.065807 0.223521 30 6 0 -2.240191 -3.066220 -0.181789 31 8 0 -6.704570 -0.847629 0.397805 32 8 0 -4.945682 -2.906564 1.327520 33 7 0 -0.823456 -2.693435 -0.260162 34 1 0 1.199078 1.696905 1.094717 35 1 0 -0.627601 0.252437 -0.845475 36 1 0 0.699593 2.419894 -1.818944 37 1 0 -1.512473 1.978796 1.502392 38 1 0 -0.462375 -1.194490 0.696052 39 1 0 2.126523 -0.373990 1.285066 40 1 0 -0.102249 3.972891 0.695118 41 1 0 -0.293204 4.533719 -0.965449 42 1 0 2.893171 2.780196 -0.944989 43 1 0 2.323197 3.781636 0.191076 44 1 0 -1.779675 2.634010 -1.471481 45 1 0 3.446528 -2.174192 0.451729 46 1 0 -3.076505 0.970904 -1.601624 47 1 0 -2.595465 4.193192 0.858370 48 1 0 -3.603923 3.354396 -0.103517 49 1 0 5.755717 0.968788 0.821856 50 1 0 4.076752 -0.255801 -1.817068 51 1 0 2.532109 -2.418135 -1.877012 52 1 0 -5.219202 -0.135910 -1.601551 53 1 0 5.884012 -1.790778 0.078130 54 1 0 4.529565 -1.412570 2.288069 55 1 0 6.255032 -0.999938 2.257834 56 1 0 5.117225 -1.931992 -2.958468 57 1 0 4.991542 -3.029971 -1.756070 58 1 0 -2.721366 -1.398449 1.075673 59 1 0 -4.973522 -0.332496 1.430904 60 1 0 -6.403952 1.380981 -0.209735 61 1 0 7.316885 -0.122044 -0.648665 62 1 0 4.994956 -0.043460 4.053837 63 1 0 -4.954609 -2.493758 -0.721945 64 1 0 -2.364143 -3.782367 0.638114 65 1 0 -2.617483 -3.539575 -1.103909 66 1 0 -6.952381 -1.456034 1.112140 67 1 0 -4.856984 -3.829251 1.047148 68 1 0 -0.594981 -2.282196 -1.161319 69 1 0 -0.199324 -3.486037 -0.140591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2196436 0.0667425 0.0576958 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4071.7514647185 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.93047801 A.U. after 10 cycles Convg = 0.4089D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002283877 RMS 0.000262165 Step number 75 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 8.39D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00266 0.00285 0.00316 0.00362 Eigenvalues --- 0.00477 0.00535 0.00567 0.00650 0.00703 Eigenvalues --- 0.00710 0.00770 0.00832 0.00968 0.01052 Eigenvalues --- 0.01157 0.01221 0.01286 0.01332 0.01374 Eigenvalues --- 0.01531 0.01623 0.01832 0.01952 0.02162 Eigenvalues --- 0.02852 0.02903 0.03141 0.03155 0.03365 Eigenvalues --- 0.03636 0.03910 0.04026 0.04141 0.04172 Eigenvalues --- 0.04274 0.04300 0.04348 0.04416 0.04530 Eigenvalues --- 0.04621 0.04702 0.04784 0.04801 0.04825 Eigenvalues --- 0.04886 0.04972 0.04986 0.05074 0.05153 Eigenvalues --- 0.05217 0.05245 0.05313 0.05376 0.05434 Eigenvalues --- 0.05499 0.05597 0.05714 0.05734 0.05837 Eigenvalues --- 0.05946 0.05984 0.06041 0.06326 0.06488 Eigenvalues --- 0.06608 0.06650 0.06788 0.06829 0.06959 Eigenvalues --- 0.07094 0.07287 0.07398 0.07617 0.08021 Eigenvalues --- 0.08208 0.08454 0.08534 0.09025 0.09221 Eigenvalues --- 0.09502 0.10054 0.10357 0.10515 0.10963 Eigenvalues --- 0.11152 0.11764 0.12133 0.12730 0.12987 Eigenvalues --- 0.13702 0.13852 0.15103 0.15397 0.15635 Eigenvalues --- 0.15903 0.15933 0.16002 0.16029 0.16041 Eigenvalues --- 0.16094 0.16107 0.16179 0.16230 0.16369 Eigenvalues --- 0.16435 0.16527 0.16599 0.16827 0.16903 Eigenvalues --- 0.17462 0.17724 0.18298 0.18551 0.19187 Eigenvalues --- 0.19382 0.19594 0.19792 0.20068 0.20801 Eigenvalues --- 0.21057 0.21511 0.21889 0.22291 0.23589 Eigenvalues --- 0.25250 0.25652 0.26234 0.26521 0.26823 Eigenvalues --- 0.26908 0.27186 0.27228 0.27376 0.27702 Eigenvalues --- 0.28078 0.28448 0.28873 0.29166 0.29727 Eigenvalues --- 0.30756 0.32744 0.33157 0.33913 0.34143 Eigenvalues --- 0.34176 0.34218 0.34293 0.34308 0.34331 Eigenvalues --- 0.34364 0.34398 0.34420 0.34429 0.34460 Eigenvalues --- 0.34513 0.34570 0.34597 0.34658 0.34742 Eigenvalues --- 0.34824 0.35183 0.35281 0.35466 0.35521 Eigenvalues --- 0.35967 0.36368 0.36802 0.37724 0.38201 Eigenvalues --- 0.38712 0.38922 0.39488 0.40196 0.40897 Eigenvalues --- 0.41240 0.41568 0.41879 0.42096 0.42838 Eigenvalues --- 0.43618 0.43916 0.43943 0.44041 0.44062 Eigenvalues --- 0.44089 0.44135 0.44397 0.45553 0.47290 Eigenvalues --- 0.49700 0.51333 0.51432 0.51477 0.51537 Eigenvalues --- 0.51630 0.51943 0.53885 0.74878 1.25221 Eigenvalues --- 2.609241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.469 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.52749 -0.33416 -0.30686 -0.00990 0.30633 DIIS coeff's: -0.30616 0.13666 0.00036 -0.01378 Cosine: 0.907 > 0.500 Length: 1.176 GDIIS step was calculated using 9 of the last 75 vectors. Iteration 1 RMS(Cart)= 0.00675059 RMS(Int)= 0.00004762 Iteration 2 RMS(Cart)= 0.00005650 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90553 -0.00084 -0.00052 -0.00021 -0.00073 2.90480 R2 2.72038 0.00006 -0.00003 -0.00042 -0.00045 2.71993 R3 2.90467 0.00004 0.00118 -0.00017 0.00100 2.90567 R4 2.07754 0.00005 0.00006 0.00003 0.00009 2.07763 R5 2.90977 -0.00054 -0.00061 -0.00020 -0.00082 2.90896 R6 2.68202 -0.00025 0.00055 0.00037 0.00093 2.68295 R7 2.07153 0.00046 -0.00003 0.00024 0.00020 2.07174 R8 2.62146 0.00016 0.00166 0.00092 0.00258 2.62404 R9 2.89604 0.00010 0.00039 -0.00040 -0.00001 2.89603 R10 2.77067 -0.00008 0.00020 0.00014 0.00034 2.77101 R11 2.07864 -0.00008 0.00006 0.00000 0.00006 2.07870 R12 2.72993 0.00039 0.00001 -0.00011 -0.00010 2.72982 R13 2.92032 -0.00019 -0.00076 0.00026 -0.00050 2.91983 R14 2.07484 -0.00010 0.00001 0.00015 0.00016 2.07499 R15 1.87472 0.00001 -0.00008 -0.00033 -0.00041 1.87431 R16 2.72738 -0.00037 -0.00027 -0.00176 -0.00202 2.72537 R17 2.92514 0.00014 -0.00057 0.00066 0.00010 2.92524 R18 2.06807 0.00014 -0.00026 -0.00001 -0.00026 2.06781 R19 2.89853 0.00003 0.00011 0.00003 0.00013 2.89866 R20 2.08456 0.00004 0.00016 0.00010 0.00026 2.08482 R21 2.06717 -0.00004 -0.00006 -0.00003 -0.00009 2.06707 R22 1.92870 0.00006 -0.00002 0.00019 0.00017 1.92886 R23 1.93091 0.00002 0.00004 0.00011 0.00015 1.93106 R24 2.63590 0.00038 -0.00070 -0.00006 -0.00076 2.63514 R25 2.76913 0.00023 -0.00141 0.00028 -0.00113 2.76801 R26 2.07790 0.00000 -0.00014 0.00018 0.00004 2.07794 R27 2.68575 -0.00003 -0.00020 0.00006 -0.00013 2.68562 R28 2.90652 -0.00027 0.00014 0.00011 0.00025 2.90677 R29 2.66644 -0.00012 -0.00069 -0.00021 -0.00089 2.66555 R30 2.09070 -0.00008 0.00003 0.00023 0.00026 2.09096 R31 2.70237 -0.00059 0.00045 -0.00001 0.00044 2.70281 R32 2.90056 -0.00012 0.00028 0.00011 0.00039 2.90095 R33 2.06987 -0.00031 0.00037 -0.00029 0.00008 2.06996 R34 1.92924 0.00032 -0.00033 0.00065 0.00032 1.92957 R35 1.93029 -0.00009 -0.00096 0.00013 -0.00084 1.92946 R36 2.94997 -0.00001 0.00015 0.00001 0.00015 2.95012 R37 2.89750 -0.00017 -0.00023 -0.00006 -0.00030 2.89720 R38 2.07165 -0.00004 0.00005 0.00006 0.00011 2.07175 R39 2.88874 0.00011 -0.00031 0.00028 -0.00004 2.88869 R40 2.77160 0.00003 -0.00066 -0.00045 -0.00111 2.77048 R41 2.06904 -0.00001 0.00003 0.00001 0.00004 2.06908 R42 1.85590 -0.00020 -0.00021 -0.00028 -0.00049 1.85541 R43 2.71580 -0.00004 -0.00000 0.00004 0.00003 2.71583 R44 2.88698 -0.00028 0.00024 -0.00030 -0.00006 2.88692 R45 2.67253 0.00063 -0.00019 -0.00020 -0.00038 2.67215 R46 2.08304 -0.00011 0.00005 0.00006 0.00010 2.08314 R47 2.69272 0.00007 -0.00008 0.00008 -0.00000 2.69272 R48 2.09029 0.00004 -0.00002 0.00006 0.00004 2.09033 R49 2.67505 0.00002 0.00013 0.00011 0.00024 2.67529 R50 2.08223 0.00007 0.00018 -0.00004 0.00015 2.08238 R51 2.08852 0.00003 0.00005 -0.00008 -0.00003 2.08849 R52 1.92259 0.00001 -0.00012 0.00000 -0.00012 1.92247 R53 1.92887 -0.00003 -0.00018 -0.00005 -0.00023 1.92864 R54 2.90137 0.00013 -0.00012 0.00022 0.00010 2.90147 R55 2.88481 0.00006 0.00011 0.00024 0.00035 2.88516 R56 2.06999 0.00003 0.00002 -0.00004 -0.00001 2.06997 R57 2.88749 -0.00009 0.00028 0.00019 0.00047 2.88797 R58 2.69513 -0.00023 0.00002 0.00001 0.00003 2.69516 R59 2.07712 -0.00000 -0.00012 0.00012 -0.00000 2.07712 R60 1.83718 -0.00016 -0.00001 -0.00001 -0.00001 1.83717 R61 1.83277 -0.00004 -0.00007 0.00002 -0.00006 1.83271 R62 1.83079 -0.00005 -0.00005 0.00004 -0.00001 1.83077 R63 2.70809 0.00009 -0.00047 -0.00065 -0.00112 2.70697 R64 2.07998 -0.00003 0.00010 0.00014 0.00024 2.08022 R65 2.77233 0.00046 0.00092 0.00057 0.00149 2.77382 R66 2.07050 0.00009 -0.00003 0.00030 0.00027 2.07077 R67 2.08446 0.00010 -0.00006 -0.00007 -0.00013 2.08434 R68 1.83395 0.00033 0.00004 -0.00003 0.00001 1.83396 R69 1.83004 -0.00009 0.00006 0.00010 0.00017 1.83020 R70 1.92103 0.00004 -0.00001 -0.00020 -0.00021 1.92082 R71 1.91978 0.00003 0.00003 -0.00007 -0.00004 1.91973 A1 1.88552 0.00057 0.00115 0.00154 0.00269 1.88821 A2 2.00355 -0.00046 -0.00143 -0.00131 -0.00274 2.00081 A3 1.89545 0.00010 0.00058 0.00073 0.00130 1.89675 A4 1.86993 -0.00028 -0.00013 -0.00045 -0.00058 1.86934 A5 1.90977 -0.00007 0.00014 -0.00016 -0.00002 1.90975 A6 1.89818 0.00015 -0.00027 -0.00032 -0.00058 1.89760 A7 1.94966 0.00042 -0.00067 -0.00044 -0.00111 1.94855 A8 1.90541 -0.00061 0.00152 -0.00031 0.00122 1.90663 A9 1.86690 -0.00033 -0.00062 -0.00033 -0.00095 1.86595 A10 1.91533 -0.00006 -0.00178 -0.00086 -0.00264 1.91269 A11 1.90061 -0.00001 0.00174 0.00159 0.00334 1.90394 A12 1.92552 0.00060 -0.00016 0.00038 0.00022 1.92573 A13 2.04420 -0.00033 -0.00027 -0.00069 -0.00097 2.04323 A14 1.92362 0.00010 0.00092 -0.00019 0.00074 1.92436 A15 1.98461 -0.00036 0.00040 -0.00064 -0.00024 1.98437 A16 1.86982 0.00005 -0.00029 -0.00027 -0.00057 1.86924 A17 1.93082 0.00016 -0.00034 0.00012 -0.00023 1.93060 A18 1.88940 0.00003 -0.00061 0.00066 0.00004 1.88944 A19 1.86122 0.00003 -0.00017 0.00040 0.00023 1.86146 A20 1.97361 0.00075 0.00059 -0.00104 -0.00045 1.97316 A21 1.98469 0.00025 0.00269 0.00182 0.00453 1.98922 A22 1.87765 -0.00054 -0.00206 -0.00087 -0.00294 1.87471 A23 1.94575 -0.00107 -0.00090 -0.00093 -0.00183 1.94392 A24 1.78718 0.00017 -0.00042 0.00037 -0.00006 1.78712 A25 1.88024 0.00044 -0.00039 0.00057 0.00018 1.88042 A26 1.89744 0.00028 -0.00082 0.00099 0.00018 1.89762 A27 1.85237 0.00007 0.00077 -0.00034 0.00043 1.85280 A28 1.90533 -0.00026 -0.00084 -0.00018 -0.00103 1.90430 A29 1.92455 0.00001 -0.00112 -0.00070 -0.00181 1.92274 A30 1.92888 0.00024 0.00038 0.00126 0.00169 1.93057 A31 1.90634 -0.00019 0.00076 -0.00078 -0.00004 1.90630 A32 1.94423 0.00014 0.00006 0.00069 0.00074 1.94497 A33 1.95738 0.00014 -0.00010 -0.00044 -0.00055 1.95684 A34 1.90789 -0.00011 -0.00014 0.00001 -0.00012 1.90777 A35 1.91635 -0.00000 0.00003 -0.00053 -0.00051 1.91584 A36 1.90698 -0.00001 0.00027 0.00013 0.00040 1.90738 A37 1.90989 -0.00002 0.00012 0.00095 0.00108 1.91097 A38 1.86293 -0.00000 -0.00018 -0.00011 -0.00030 1.86263 A39 1.88005 -0.00010 -0.00053 0.00069 0.00017 1.88022 A40 1.89637 0.00002 -0.00009 -0.00009 -0.00018 1.89619 A41 1.82904 -0.00001 -0.00022 0.00003 -0.00019 1.82885 A42 2.07316 0.00228 0.00073 -0.00030 0.00043 2.07359 A43 1.91678 -0.00045 -0.00071 -0.00076 -0.00147 1.91531 A44 1.98779 0.00024 -0.00098 -0.00014 -0.00116 1.98663 A45 1.89905 -0.00001 0.00004 -0.00027 -0.00025 1.89880 A46 1.92929 0.00032 0.00283 0.00120 0.00404 1.93333 A47 1.86631 0.00016 0.00206 -0.00073 0.00134 1.86765 A48 1.85966 -0.00026 -0.00310 0.00068 -0.00244 1.85722 A49 2.09819 -0.00004 0.00026 0.00023 0.00054 2.09873 A50 1.89131 -0.00026 -0.00051 -0.00007 -0.00056 1.89075 A51 1.95840 0.00021 -0.00036 -0.00063 -0.00100 1.95741 A52 1.87681 0.00007 -0.00028 0.00094 0.00065 1.87746 A53 1.93870 0.00009 0.00085 0.00008 0.00092 1.93961 A54 1.89263 0.00011 0.00042 -0.00010 0.00032 1.89295 A55 1.90392 -0.00023 -0.00013 -0.00017 -0.00030 1.90362 A56 1.98564 0.00014 -0.00025 -0.00037 -0.00061 1.98502 A57 1.89453 -0.00103 -0.00091 -0.00029 -0.00119 1.89334 A58 1.95695 0.00052 -0.00017 0.00096 0.00078 1.95773 A59 1.88664 0.00038 -0.00003 0.00032 0.00029 1.88693 A60 1.81613 0.00032 0.00134 -0.00061 0.00073 1.81686 A61 1.92190 -0.00029 0.00010 -0.00002 0.00009 1.92198 A62 1.89973 -0.00004 -0.00064 0.00167 0.00103 1.90076 A63 1.89918 0.00021 0.00087 0.00060 0.00148 1.90066 A64 1.84270 -0.00016 0.00210 -0.00147 0.00065 1.84335 A65 1.97368 -0.00015 0.00033 0.00094 0.00129 1.97496 A66 1.96846 -0.00001 -0.00042 0.00014 -0.00029 1.96817 A67 1.80624 0.00005 0.00042 -0.00066 -0.00023 1.80600 A68 1.95780 0.00022 0.00036 -0.00011 0.00025 1.95805 A69 1.87922 -0.00002 -0.00069 -0.00002 -0.00071 1.87851 A70 1.86627 -0.00010 -0.00006 -0.00043 -0.00049 1.86578 A71 1.88908 0.00002 -0.00033 0.00027 -0.00006 1.88902 A72 1.90970 -0.00018 0.00009 -0.00021 -0.00012 1.90958 A73 1.88192 0.00012 0.00002 -0.00043 -0.00041 1.88151 A74 2.02055 0.00019 0.00084 0.00062 0.00146 2.02200 A75 1.88789 -0.00006 -0.00035 -0.00025 -0.00060 1.88729 A76 1.87028 -0.00009 -0.00032 -0.00008 -0.00039 1.86989 A77 1.80280 0.00000 0.00059 0.00033 0.00092 1.80372 A78 1.98472 0.00016 -0.00025 -0.00033 -0.00059 1.98413 A79 1.92574 -0.00034 -0.00080 -0.00028 -0.00109 1.92466 A80 1.91628 0.00002 0.00114 -0.00055 0.00059 1.91687 A81 1.85968 0.00014 -0.00021 0.00090 0.00070 1.86038 A82 1.95314 0.00011 -0.00019 -0.00085 -0.00104 1.95210 A83 1.87922 0.00008 -0.00041 0.00055 0.00015 1.87937 A84 1.92721 -0.00001 0.00044 0.00034 0.00077 1.92798 A85 1.92658 0.00004 0.00024 0.00063 0.00087 1.92746 A86 1.97740 -0.00007 -0.00036 -0.00015 -0.00051 1.97689 A87 1.90040 0.00005 -0.00001 -0.00022 -0.00023 1.90017 A88 1.86475 -0.00000 -0.00008 -0.00009 -0.00017 1.86458 A89 1.88069 -0.00002 0.00002 0.00007 0.00009 1.88078 A90 1.91156 -0.00000 0.00019 -0.00022 -0.00002 1.91154 A91 1.88774 -0.00007 -0.00056 -0.00003 -0.00060 1.88714 A92 1.92514 0.00003 0.00002 0.00050 0.00052 1.92566 A93 1.88822 0.00002 0.00031 -0.00017 0.00015 1.88837 A94 1.94831 -0.00003 -0.00006 -0.00012 -0.00018 1.94813 A95 1.94602 0.00003 0.00025 0.00008 0.00033 1.94635 A96 1.86783 0.00003 0.00006 -0.00025 -0.00018 1.86764 A97 1.91450 0.00002 0.00062 0.00067 0.00129 1.91579 A98 1.92622 0.00017 0.00099 0.00015 0.00113 1.92736 A99 1.85892 -0.00008 0.00052 0.00013 0.00065 1.85957 A100 1.89824 -0.00021 0.00012 -0.00057 -0.00046 1.89778 A101 1.84882 0.00054 0.00013 -0.00015 -0.00002 1.84880 A102 1.90741 -0.00025 -0.00069 0.00001 -0.00068 1.90674 A103 2.00909 -0.00036 0.00037 -0.00012 0.00026 2.00934 A104 1.90349 0.00023 0.00006 0.00037 0.00042 1.90391 A105 1.89454 0.00005 -0.00005 0.00045 0.00040 1.89494 A106 1.92818 0.00027 0.00085 0.00022 0.00107 1.92925 A107 1.86084 -0.00010 -0.00004 -0.00073 -0.00077 1.86007 A108 1.90220 -0.00006 0.00018 0.00043 0.00061 1.90281 A109 1.95301 0.00000 0.00003 0.00011 0.00014 1.95315 A110 1.89432 -0.00025 -0.00092 -0.00085 -0.00177 1.89255 A111 1.92484 0.00015 -0.00006 0.00087 0.00081 1.92564 A112 1.84706 0.00024 -0.00049 0.00010 -0.00039 1.84667 A113 1.89254 0.00004 -0.00002 0.00013 0.00011 1.89265 A114 1.88708 0.00007 0.00005 0.00004 0.00009 1.88717 A115 1.89847 0.00000 -0.00013 0.00001 -0.00012 1.89836 A116 1.96485 0.00016 0.00082 0.00141 0.00224 1.96708 A117 1.91490 0.00011 -0.00021 -0.00027 -0.00048 1.91441 A118 1.86016 -0.00024 -0.00116 -0.00141 -0.00256 1.85760 A119 1.89440 -0.00004 0.00030 -0.00013 0.00017 1.89458 A120 1.92888 -0.00001 0.00033 0.00031 0.00064 1.92952 A121 1.90941 0.00070 -0.00035 0.00022 -0.00013 1.90928 A122 1.89190 -0.00035 0.00029 0.00009 0.00037 1.89227 A123 1.91027 -0.00004 0.00045 0.00051 0.00095 1.91122 A124 1.89158 -0.00008 -0.00003 0.00042 0.00039 1.89197 A125 1.97654 -0.00036 -0.00027 -0.00093 -0.00120 1.97534 A126 1.88219 0.00010 -0.00006 -0.00028 -0.00034 1.88185 A127 1.85425 -0.00037 -0.00029 0.00043 0.00014 1.85440 A128 1.88923 0.00023 0.00044 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-0.00041 0.00057 0.00016 -1.12718 D196 3.02581 0.00017 -0.00004 -0.00053 -0.00056 3.02524 D197 -1.13468 0.00023 0.00020 0.00035 0.00055 -1.13413 D198 0.94312 0.00006 0.00012 -0.00013 -0.00001 0.94310 D199 -1.12930 0.00019 -0.00072 0.00005 -0.00067 -1.12997 D200 0.99340 0.00024 -0.00048 0.00092 0.00044 0.99384 D201 3.07120 0.00007 -0.00057 0.00044 -0.00012 3.07108 D202 -3.10292 -0.00022 -0.00086 -0.00305 -0.00390 -3.10682 D203 1.07028 -0.00048 -0.00189 -0.00291 -0.00479 1.06549 D204 -1.04020 -0.00027 -0.00069 -0.00250 -0.00319 -1.04339 D205 -1.48011 -0.00008 0.01186 0.02054 0.03240 -1.44772 D206 2.72308 -0.00002 0.01229 0.02062 0.03291 2.75599 D207 0.66790 0.00017 0.01242 0.02143 0.03385 0.70175 D208 -1.40360 -0.00010 0.00004 0.00560 0.00563 -1.39796 D209 2.79039 0.00013 -0.00017 0.00714 0.00697 2.79736 D210 2.81994 -0.00004 -0.00010 0.00513 0.00503 2.82497 D211 0.73074 0.00020 -0.00031 0.00668 0.00637 0.73711 D212 0.73232 0.00011 0.00017 0.00577 0.00594 0.73826 D213 -1.35688 0.00034 -0.00004 0.00732 0.00728 -1.34960 Item Value Threshold Converged? Maximum Force 0.002284 0.002500 YES RMS Force 0.000262 0.001667 YES Maximum Displacement 0.042297 0.010000 NO RMS Displacement 0.006768 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887800 1.440604 0.072006 2 6 0 -0.456794 0.698603 0.137940 3 8 0 1.859965 0.557267 -0.516440 4 6 0 0.871064 2.723572 -0.775328 5 6 0 -1.618824 1.656472 0.456976 6 8 0 -0.385531 -0.311398 1.133194 7 6 0 2.663752 -0.167335 0.353640 8 6 0 -0.278338 3.636053 -0.333909 9 7 0 2.142855 3.453385 -0.764798 10 8 0 -2.906512 1.001803 0.461769 11 6 0 -1.638616 2.931830 -0.415046 12 8 0 3.799222 0.672811 0.644859 13 6 0 3.116552 -1.473185 -0.343460 14 6 0 -3.359020 0.400560 -0.712219 15 7 0 -2.723775 3.858271 -0.083873 16 6 0 5.085987 0.098567 0.829779 17 6 0 4.320776 -1.148529 -1.243736 18 8 0 2.074530 -2.069852 -1.083608 19 8 0 -2.816833 -0.903732 -0.936984 20 6 0 -4.887216 0.275730 -0.637227 21 6 0 5.517405 -0.832843 -0.346443 22 6 0 5.241188 -0.582548 2.194510 23 7 0 4.514472 -2.234940 -2.208918 24 6 0 -3.075725 -1.828597 0.132137 25 6 0 -5.284172 -0.721867 0.449541 26 8 0 -5.462289 1.548863 -0.418304 27 8 0 6.518915 -0.258068 -1.181321 28 8 0 5.024255 0.390556 3.199606 29 6 0 -4.590072 -2.064615 0.224164 30 6 0 -2.243659 -3.070661 -0.177611 31 8 0 -6.704304 -0.840912 0.393435 32 8 0 -4.953382 -2.899275 1.330198 33 7 0 -0.826200 -2.699006 -0.262691 34 1 0 1.198829 1.697200 1.094832 35 1 0 -0.622328 0.250252 -0.848716 36 1 0 0.689998 2.420739 -1.817208 37 1 0 -1.509278 1.968713 1.503970 38 1 0 -0.462610 -1.197305 0.693905 39 1 0 2.122703 -0.376178 1.281544 40 1 0 -0.101885 3.969399 0.702858 41 1 0 -0.295704 4.536135 -0.955243 42 1 0 2.888309 2.781523 -0.951209 43 1 0 2.321695 3.784389 0.185297 44 1 0 -1.788068 2.640864 -1.464867 45 1 0 3.447822 -2.175208 0.445044 46 1 0 -3.070525 0.966822 -1.604385 47 1 0 -2.600092 4.183008 0.876260 48 1 0 -3.607902 3.347608 -0.089566 49 1 0 5.755674 0.966579 0.828776 50 1 0 4.077304 -0.247712 -1.816512 51 1 0 2.529894 -2.405283 -1.886194 52 1 0 -5.217384 -0.134994 -1.605458 53 1 0 5.887535 -1.788063 0.070855 54 1 0 4.535421 -1.423974 2.284959 55 1 0 6.259796 -1.007127 2.254457 56 1 0 5.116512 -1.919416 -2.965849 57 1 0 4.990625 -3.022590 -1.767899 58 1 0 -2.722317 -1.398244 1.075407 59 1 0 -4.972195 -0.329160 1.427608 60 1 0 -6.397707 1.384720 -0.210456 61 1 0 7.315589 -0.111179 -0.648121 62 1 0 5.008340 -0.060123 4.057054 63 1 0 -4.956577 -2.494062 -0.720833 64 1 0 -2.365602 -3.783305 0.645828 65 1 0 -2.623116 -3.548392 -1.096500 66 1 0 -6.954070 -1.450578 1.106018 67 1 0 -4.838899 -3.823442 1.064105 68 1 0 -0.604975 -2.287913 -1.165598 69 1 0 -0.203077 -3.493053 -0.147719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2196965 0.0667150 0.0577007 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4071.6735915817 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.93051562 A.U. after 10 cycles Convg = 0.2121D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001920123 RMS 0.000225115 Step number 76 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 7.84D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00153 0.00265 0.00273 0.00305 0.00360 Eigenvalues --- 0.00466 0.00525 0.00565 0.00671 0.00703 Eigenvalues --- 0.00708 0.00768 0.00831 0.00963 0.01041 Eigenvalues --- 0.01150 0.01221 0.01283 0.01331 0.01374 Eigenvalues --- 0.01554 0.01615 0.01836 0.01925 0.02134 Eigenvalues --- 0.02854 0.02902 0.03089 0.03151 0.03369 Eigenvalues --- 0.03617 0.03939 0.04041 0.04160 0.04161 Eigenvalues --- 0.04260 0.04293 0.04352 0.04400 0.04533 Eigenvalues --- 0.04620 0.04707 0.04785 0.04803 0.04827 Eigenvalues --- 0.04887 0.04984 0.04986 0.05074 0.05155 Eigenvalues --- 0.05204 0.05248 0.05298 0.05367 0.05441 Eigenvalues --- 0.05484 0.05595 0.05720 0.05736 0.05844 Eigenvalues --- 0.05942 0.05984 0.06049 0.06342 0.06551 Eigenvalues --- 0.06618 0.06647 0.06799 0.06840 0.06951 Eigenvalues --- 0.07161 0.07284 0.07473 0.07624 0.08017 Eigenvalues --- 0.08192 0.08444 0.08555 0.08998 0.09207 Eigenvalues --- 0.09507 0.10064 0.10341 0.10530 0.11022 Eigenvalues --- 0.11163 0.11798 0.12223 0.12759 0.13008 Eigenvalues --- 0.13376 0.13724 0.15138 0.15499 0.15644 Eigenvalues --- 0.15913 0.15936 0.15998 0.16029 0.16041 Eigenvalues --- 0.16086 0.16145 0.16178 0.16259 0.16375 Eigenvalues --- 0.16462 0.16528 0.16609 0.16895 0.16936 Eigenvalues --- 0.17439 0.17721 0.18312 0.18546 0.19317 Eigenvalues --- 0.19386 0.19607 0.19793 0.20092 0.20862 Eigenvalues --- 0.21055 0.21621 0.21902 0.22440 0.23530 Eigenvalues --- 0.25215 0.25689 0.26231 0.26445 0.26828 Eigenvalues --- 0.26932 0.27189 0.27267 0.27375 0.27706 Eigenvalues --- 0.28077 0.28437 0.28836 0.29154 0.30262 Eigenvalues --- 0.30908 0.32742 0.33098 0.34013 0.34163 Eigenvalues --- 0.34190 0.34241 0.34293 0.34326 0.34333 Eigenvalues --- 0.34366 0.34403 0.34420 0.34433 0.34461 Eigenvalues --- 0.34540 0.34570 0.34596 0.34653 0.34746 Eigenvalues --- 0.34825 0.35152 0.35310 0.35491 0.35659 Eigenvalues --- 0.35978 0.36366 0.36776 0.37674 0.38028 Eigenvalues --- 0.38840 0.39010 0.39466 0.40173 0.40891 Eigenvalues --- 0.41242 0.41570 0.41886 0.42090 0.42761 Eigenvalues --- 0.43510 0.43917 0.43965 0.44056 0.44063 Eigenvalues --- 0.44121 0.44201 0.44421 0.45570 0.47513 Eigenvalues --- 0.49542 0.51346 0.51436 0.51472 0.51540 Eigenvalues --- 0.51629 0.51947 0.53827 0.74221 1.25439 Eigenvalues --- 2.329811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.343 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.40206 -0.34371 -0.05466 -0.03631 0.06624 DIIS coeff's: -0.05681 0.00683 0.01327 -0.00207 0.00515 Cosine: 0.921 > 0.500 Length: 1.095 GDIIS step was calculated using 10 of the last 76 vectors. Iteration 1 RMS(Cart)= 0.00595390 RMS(Int)= 0.00002601 Iteration 2 RMS(Cart)= 0.00003243 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90480 -0.00073 -0.00031 -0.00010 -0.00041 2.90439 R2 2.71993 -0.00004 -0.00016 -0.00034 -0.00051 2.71942 R3 2.90567 -0.00011 0.00048 0.00015 0.00062 2.90629 R4 2.07763 0.00003 0.00004 -0.00005 -0.00001 2.07762 R5 2.90896 -0.00026 -0.00033 0.00009 -0.00024 2.90872 R6 2.68295 -0.00038 0.00048 -0.00003 0.00045 2.68340 R7 2.07174 0.00038 0.00013 -0.00007 0.00006 2.07180 R8 2.62404 -0.00029 0.00110 0.00019 0.00129 2.62533 R9 2.89603 0.00004 -0.00004 -0.00000 -0.00005 2.89598 R10 2.77101 -0.00022 0.00014 -0.00020 -0.00006 2.77094 R11 2.07870 -0.00007 0.00003 0.00004 0.00006 2.07877 R12 2.72982 0.00053 0.00002 0.00010 0.00012 2.72994 R13 2.91983 0.00007 -0.00013 0.00030 0.00017 2.92000 R14 2.07499 -0.00013 0.00006 -0.00005 0.00001 2.07500 R15 1.87431 0.00008 -0.00013 -0.00039 -0.00051 1.87379 R16 2.72537 -0.00016 -0.00089 -0.00031 -0.00121 2.72416 R17 2.92524 0.00002 0.00004 -0.00042 -0.00038 2.92486 R18 2.06781 0.00020 -0.00015 0.00013 -0.00001 2.06779 R19 2.89866 -0.00013 -0.00020 0.00001 -0.00019 2.89847 R20 2.08482 -0.00005 0.00010 -0.00011 -0.00000 2.08482 R21 2.06707 0.00002 -0.00002 0.00006 0.00003 2.06711 R22 1.92886 -0.00002 0.00006 -0.00012 -0.00005 1.92881 R23 1.93106 -0.00003 0.00007 -0.00006 0.00000 1.93107 R24 2.63514 0.00049 -0.00025 -0.00009 -0.00034 2.63480 R25 2.76801 0.00037 -0.00058 0.00033 -0.00025 2.76775 R26 2.07794 0.00001 0.00003 -0.00000 0.00003 2.07797 R27 2.68562 0.00001 -0.00003 0.00017 0.00014 2.68576 R28 2.90677 -0.00029 0.00017 -0.00031 -0.00014 2.90664 R29 2.66555 0.00010 -0.00035 -0.00000 -0.00035 2.66520 R30 2.09096 -0.00017 0.00012 -0.00018 -0.00007 2.09089 R31 2.70281 -0.00079 0.00018 -0.00012 0.00006 2.70287 R32 2.90095 -0.00014 0.00006 0.00018 0.00024 2.90119 R33 2.06996 -0.00032 -0.00001 -0.00014 -0.00014 2.06981 R34 1.92957 0.00016 0.00017 0.00003 0.00020 1.92976 R35 1.92946 0.00019 -0.00032 0.00030 -0.00002 1.92943 R36 2.95012 -0.00008 0.00001 -0.00010 -0.00009 2.95003 R37 2.89720 -0.00009 -0.00015 0.00013 -0.00001 2.89719 R38 2.07175 -0.00006 0.00005 -0.00006 -0.00001 2.07174 R39 2.88869 0.00013 -0.00009 0.00012 0.00003 2.88872 R40 2.77048 0.00022 -0.00045 0.00005 -0.00039 2.77009 R41 2.06908 0.00001 0.00003 0.00002 0.00005 2.06912 R42 1.85541 -0.00006 -0.00018 -0.00007 -0.00025 1.85516 R43 2.71583 -0.00005 0.00005 -0.00024 -0.00019 2.71564 R44 2.88692 -0.00022 -0.00008 0.00033 0.00024 2.88716 R45 2.67215 0.00076 -0.00019 0.00044 0.00025 2.67240 R46 2.08314 -0.00016 0.00005 -0.00019 -0.00014 2.08300 R47 2.69272 0.00008 -0.00001 0.00005 0.00004 2.69276 R48 2.09033 0.00002 0.00004 -0.00000 0.00004 2.09037 R49 2.67529 -0.00007 0.00009 -0.00006 0.00003 2.67532 R50 2.08238 0.00006 0.00004 0.00004 0.00009 2.08246 R51 2.08849 0.00003 -0.00001 -0.00003 -0.00004 2.08845 R52 1.92247 0.00003 -0.00006 0.00004 -0.00002 1.92244 R53 1.92864 0.00004 -0.00009 0.00006 -0.00003 1.92861 R54 2.90147 0.00014 0.00003 0.00014 0.00017 2.90163 R55 2.88516 -0.00016 0.00006 -0.00026 -0.00020 2.88496 R56 2.06997 0.00002 0.00003 -0.00004 -0.00001 2.06996 R57 2.88797 -0.00015 0.00013 0.00032 0.00045 2.88842 R58 2.69516 -0.00026 0.00002 -0.00009 -0.00007 2.69509 R59 2.07712 -0.00001 0.00001 -0.00011 -0.00010 2.07702 R60 1.83717 -0.00013 0.00000 -0.00000 0.00000 1.83717 R61 1.83271 -0.00001 -0.00002 0.00002 -0.00000 1.83271 R62 1.83077 -0.00003 -0.00000 0.00002 0.00002 1.83079 R63 2.70697 0.00022 -0.00050 -0.00007 -0.00057 2.70640 R64 2.08022 -0.00003 0.00011 0.00006 0.00017 2.08039 R65 2.77382 0.00008 0.00041 0.00023 0.00064 2.77445 R66 2.07077 0.00005 0.00014 0.00001 0.00015 2.07092 R67 2.08434 0.00013 -0.00003 -0.00003 -0.00005 2.08428 R68 1.83396 0.00034 0.00001 0.00004 0.00005 1.83401 R69 1.83020 -0.00007 0.00008 0.00005 0.00013 1.83033 R70 1.92082 0.00013 -0.00011 0.00015 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0.00032 -0.00155 2.46750 D107 0.34975 0.00014 -0.00154 0.00084 -0.00070 0.34905 D108 -1.73629 0.00012 -0.00189 0.00059 -0.00131 -1.73760 D109 1.00131 -0.00068 -0.00128 -0.00109 -0.00237 0.99894 D110 -1.10250 -0.00005 -0.00051 -0.00063 -0.00114 -1.10363 D111 3.13713 -0.00003 -0.00064 -0.00144 -0.00208 3.13505 D112 -1.17516 0.00012 0.00081 -0.00004 0.00077 -1.17440 D113 0.98389 0.00014 -0.00006 0.00076 0.00069 0.98458 D114 3.07282 0.00011 0.00059 0.00026 0.00085 3.07367 D115 0.98497 -0.00017 0.00025 -0.00081 -0.00057 0.98440 D116 -3.13916 -0.00016 -0.00062 -0.00002 -0.00064 -3.13981 D117 -1.05023 -0.00019 0.00003 -0.00052 -0.00049 -1.05072 D118 2.95943 0.00021 0.00053 -0.00019 0.00034 2.95977 D119 -1.16470 0.00022 -0.00034 0.00060 0.00026 -1.16444 D120 0.92423 0.00020 0.00032 0.00010 0.00042 0.92465 D121 -0.22932 -0.00002 0.00037 -0.00084 -0.00047 -0.22979 D122 1.86114 -0.00003 0.00035 -0.00129 -0.00094 1.86021 D123 -2.29098 -0.00004 0.00020 -0.00090 -0.00070 -2.29168 D124 2.02176 0.00000 0.00087 -0.00202 -0.00115 2.02060 D125 -2.17096 -0.00001 0.00085 -0.00247 -0.00162 -2.17259 D126 -0.03990 -0.00002 0.00070 -0.00209 -0.00139 -0.04128 D127 -2.21369 0.00000 0.00038 -0.00133 -0.00096 -2.21465 D128 -0.12323 -0.00001 0.00036 -0.00178 -0.00143 -0.12465 D129 2.00784 -0.00002 0.00021 -0.00140 -0.00119 2.00665 D130 -1.03883 -0.00004 0.00110 -0.00144 -0.00034 -1.03917 D131 1.09616 -0.00008 0.00111 -0.00162 -0.00050 1.09565 D132 3.13389 -0.00003 0.00106 -0.00138 -0.00032 3.13358 D133 2.98973 0.00003 0.00029 -0.00038 -0.00009 2.98964 D134 -1.15846 -0.00001 0.00030 -0.00056 -0.00026 -1.15872 D135 0.87927 0.00004 0.00025 -0.00032 -0.00007 0.87920 D136 0.93441 -0.00001 0.00085 -0.00111 -0.00026 0.93414 D137 3.06940 -0.00006 0.00085 -0.00128 -0.00043 3.06897 D138 -1.17605 -0.00000 0.00080 -0.00104 -0.00024 -1.17629 D139 -0.76728 -0.00012 0.00063 0.00005 0.00068 -0.76660 D140 -2.92421 -0.00009 0.00076 0.00015 0.00090 -2.92331 D141 1.30621 -0.00007 0.00074 -0.00001 0.00072 1.30693 D142 -2.91858 -0.00006 0.00022 0.00017 0.00039 -2.91819 D143 1.20768 -0.00003 0.00035 0.00027 0.00061 1.20829 D144 -0.84509 -0.00001 0.00033 0.00011 0.00043 -0.84466 D145 1.26648 0.00001 0.00035 -0.00007 0.00029 1.26677 D146 -0.89044 0.00005 0.00048 0.00003 0.00051 -0.88994 D147 -2.94321 0.00007 0.00046 -0.00013 0.00033 -2.94288 D148 2.85681 0.00005 -0.00001 0.00040 0.00039 2.85720 D149 -1.38122 0.00001 0.00077 0.00050 0.00127 -1.37995 D150 -1.28589 0.00008 0.00042 0.00007 0.00049 -1.28540 D151 0.75927 0.00003 0.00120 0.00017 0.00137 0.76064 D152 0.82162 0.00004 0.00020 0.00027 0.00047 0.82209 D153 2.86679 -0.00001 0.00098 0.00037 0.00135 2.86814 D154 1.12731 -0.00012 0.00016 0.00130 0.00146 1.12877 D155 -2.98697 -0.00025 -0.00001 0.00101 0.00099 -2.98598 D156 -0.94888 -0.00016 0.00010 0.00096 0.00107 -0.94781 D157 -0.95211 0.00013 0.00002 0.00080 0.00082 -0.95129 D158 -3.07820 0.00003 -0.00011 0.00012 0.00001 -3.07819 D159 1.12661 0.00000 -0.00048 0.00069 0.00021 1.12682 D160 -3.09060 0.00026 0.00059 0.00036 0.00094 -3.08966 D161 1.06649 0.00017 0.00046 -0.00032 0.00014 1.06663 D162 -1.01188 0.00014 0.00009 0.00025 0.00034 -1.01154 D163 1.07123 0.00017 0.00028 0.00061 0.00089 1.07212 D164 -1.05486 0.00008 0.00015 -0.00007 0.00008 -1.05478 D165 -3.13323 0.00005 -0.00022 0.00050 0.00028 -3.13295 D166 -2.95611 0.00017 0.00187 0.00089 0.00276 -2.95335 D167 -0.81318 -0.00007 0.00104 0.00123 0.00227 -0.81091 D168 1.27990 0.00010 0.00125 0.00114 0.00239 1.28229 D169 1.09066 -0.00000 -0.00062 -0.00018 -0.00080 1.08986 D170 -3.06648 0.00000 -0.00044 -0.00054 -0.00098 -3.06746 D171 -1.03405 -0.00003 -0.00042 -0.00042 -0.00084 -1.03489 D172 3.01565 -0.00003 0.00474 0.00271 0.00745 3.02310 D173 0.89448 0.00001 0.00464 0.00275 0.00740 0.90188 D174 -1.19354 -0.00003 0.00469 0.00249 0.00718 -1.18635 D175 -1.00956 0.00019 0.00011 -0.00071 -0.00060 -1.01015 D176 -3.06518 0.00031 0.00087 -0.00067 0.00020 -3.06499 D177 1.06015 0.00021 0.00007 -0.00116 -0.00109 1.05906 D178 -3.08004 -0.00006 0.00026 -0.00012 0.00015 -3.07989 D179 1.14753 0.00007 0.00102 -0.00008 0.00094 1.14847 D180 -1.01033 -0.00003 0.00022 -0.00057 -0.00034 -1.01067 D181 1.06840 0.00000 -0.00021 -0.00043 -0.00063 1.06777 D182 -0.98722 0.00013 0.00055 -0.00039 0.00016 -0.98706 D183 3.13811 0.00003 -0.00025 -0.00087 -0.00112 3.13699 D184 1.02461 0.00012 -0.00273 -0.00129 -0.00402 1.02059 D185 3.08467 0.00007 -0.00250 -0.00205 -0.00455 3.08012 D186 -1.14950 0.00002 -0.00230 -0.00190 -0.00421 -1.15371 D187 3.12221 0.00003 -0.00291 -0.00207 -0.00499 3.11722 D188 -1.10091 -0.00003 -0.00268 -0.00284 -0.00552 -1.10643 D189 0.94810 -0.00007 -0.00249 -0.00269 -0.00518 0.94292 D190 -1.02142 0.00011 -0.00244 -0.00151 -0.00395 -1.02537 D191 1.03865 0.00005 -0.00222 -0.00227 -0.00449 1.03416 D192 3.08766 0.00001 -0.00202 -0.00213 -0.00415 3.08351 D193 0.95496 0.00010 -0.00002 0.00005 0.00003 0.95498 D194 3.07877 0.00010 0.00042 0.00074 0.00116 3.07993 D195 -1.12718 -0.00005 0.00021 0.00049 0.00071 -1.12648 D196 3.02524 0.00024 -0.00013 0.00089 0.00076 3.02600 D197 -1.13413 0.00023 0.00031 0.00158 0.00189 -1.13224 D198 0.94310 0.00009 0.00011 0.00133 0.00144 0.94454 D199 -1.12997 0.00023 -0.00011 0.00054 0.00043 -1.12954 D200 0.99384 0.00022 0.00033 0.00123 0.00156 0.99540 D201 3.07108 0.00007 0.00012 0.00098 0.00111 3.07218 D202 -3.10682 -0.00019 -0.00223 -0.00084 -0.00307 -3.10989 D203 1.06549 -0.00043 -0.00247 -0.00166 -0.00412 1.06136 D204 -1.04339 -0.00029 -0.00189 -0.00155 -0.00344 -1.04683 D205 -1.44772 -0.00016 0.01428 0.00857 0.02285 -1.42487 D206 2.75599 -0.00006 0.01448 0.00863 0.02311 2.77911 D207 0.70175 0.00007 0.01483 0.00898 0.02381 0.72555 D208 -1.39796 -0.00007 0.00323 0.00121 0.00443 -1.39353 D209 2.79736 0.00011 0.00398 0.00196 0.00594 2.80330 D210 2.82497 0.00004 0.00318 0.00133 0.00451 2.82948 D211 0.73711 0.00022 0.00393 0.00208 0.00602 0.74312 D212 0.73826 0.00008 0.00348 0.00128 0.00476 0.74302 D213 -1.34960 0.00025 0.00423 0.00204 0.00626 -1.34334 Item Value Threshold Converged? Maximum Force 0.001920 0.002500 YES RMS Force 0.000225 0.001667 YES Maximum Displacement 0.028881 0.010000 NO RMS Displacement 0.005965 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889338 1.442384 0.074832 2 6 0 -0.454062 0.698443 0.138141 3 8 0 1.863823 0.562955 -0.514971 4 6 0 0.869852 2.727180 -0.770267 5 6 0 -1.617376 1.654215 0.458174 6 8 0 -0.382607 -0.312538 1.132725 7 6 0 2.665352 -0.166107 0.354559 8 6 0 -0.280166 3.637609 -0.326308 9 7 0 2.140658 3.458629 -0.759007 10 8 0 -2.904229 0.997759 0.460571 11 6 0 -1.639793 2.932593 -0.409513 12 8 0 3.801503 0.670550 0.649980 13 6 0 3.115714 -1.470300 -0.346757 14 6 0 -3.355108 0.397321 -0.714242 15 7 0 -2.726175 3.855816 -0.073989 16 6 0 5.088043 0.094036 0.829903 17 6 0 4.318499 -1.143221 -1.247955 18 8 0 2.071966 -2.063664 -1.086776 19 8 0 -2.815485 -0.908619 -0.935782 20 6 0 -4.883878 0.276331 -0.642159 21 6 0 5.516834 -0.832218 -0.351276 22 6 0 5.243877 -0.594257 2.190950 23 7 0 4.508945 -2.225407 -2.218200 24 6 0 -3.077519 -1.830537 0.134980 25 6 0 -5.284706 -0.719334 0.445140 26 8 0 -5.456429 1.551156 -0.425616 27 8 0 6.516764 -0.253942 -1.185670 28 8 0 5.029578 0.374247 3.201068 29 6 0 -4.592541 -2.064020 0.223790 30 6 0 -2.246683 -3.074293 -0.170734 31 8 0 -6.704952 -0.835518 0.386958 32 8 0 -4.962251 -2.894916 1.330147 33 7 0 -0.828910 -2.703426 -0.259761 34 1 0 1.199093 1.697981 1.098288 35 1 0 -0.617089 0.251014 -0.849385 36 1 0 0.688636 2.425948 -1.812621 37 1 0 -1.507617 1.962879 1.506211 38 1 0 -0.462726 -1.198236 0.694171 39 1 0 2.121946 -0.377278 1.280548 40 1 0 -0.103954 3.968128 0.711402 41 1 0 -0.297524 4.539521 -0.945016 42 1 0 2.886821 2.787603 -0.945434 43 1 0 2.318716 3.789167 0.191399 44 1 0 -1.789517 2.645157 -1.460285 45 1 0 3.447843 -2.174783 0.439137 46 1 0 -3.062859 0.962106 -1.606029 47 1 0 -2.603202 4.175966 0.887886 48 1 0 -3.609288 3.343458 -0.082166 49 1 0 5.758758 0.961241 0.832404 50 1 0 4.074932 -0.239604 -1.816310 51 1 0 2.525333 -2.396010 -1.891610 52 1 0 -5.213395 -0.134653 -1.610418 53 1 0 5.887376 -1.789422 0.061136 54 1 0 4.536896 -1.435053 2.278263 55 1 0 6.261951 -1.020556 2.247298 56 1 0 5.110139 -1.907908 -2.974961 57 1 0 4.983895 -3.016286 -1.781724 58 1 0 -2.725138 -1.398445 1.077835 59 1 0 -4.973539 -0.325857 1.423097 60 1 0 -6.392064 1.389270 -0.216970 61 1 0 7.314336 -0.108888 -0.653315 62 1 0 5.020796 -0.079900 4.056797 63 1 0 -4.957181 -2.494133 -0.721733 64 1 0 -2.367032 -3.783291 0.656187 65 1 0 -2.627800 -3.556148 -1.086745 66 1 0 -6.956947 -1.446103 1.098005 67 1 0 -4.829488 -3.819613 1.074337 68 1 0 -0.611667 -2.292708 -1.163825 69 1 0 -0.206571 -3.498545 -0.147777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2196639 0.0667045 0.0577010 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4071.5747183032 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.93053266 A.U. after 10 cycles Convg = 0.1772D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001500809 RMS 0.000203648 Step number 77 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 5.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00253 0.00276 0.00294 0.00356 Eigenvalues --- 0.00437 0.00521 0.00565 0.00655 0.00701 Eigenvalues --- 0.00704 0.00765 0.00831 0.00969 0.01038 Eigenvalues --- 0.01148 0.01222 0.01280 0.01331 0.01375 Eigenvalues --- 0.01532 0.01609 0.01838 0.01871 0.02164 Eigenvalues --- 0.02854 0.02917 0.02977 0.03158 0.03373 Eigenvalues --- 0.03584 0.03927 0.04045 0.04150 0.04195 Eigenvalues --- 0.04260 0.04287 0.04341 0.04413 0.04536 Eigenvalues --- 0.04629 0.04720 0.04793 0.04811 0.04830 Eigenvalues --- 0.04890 0.04986 0.05031 0.05074 0.05155 Eigenvalues --- 0.05181 0.05251 0.05292 0.05378 0.05443 Eigenvalues --- 0.05489 0.05594 0.05720 0.05734 0.05843 Eigenvalues --- 0.05937 0.05985 0.06047 0.06352 0.06516 Eigenvalues --- 0.06614 0.06642 0.06810 0.06842 0.06941 Eigenvalues --- 0.07141 0.07277 0.07552 0.07618 0.08019 Eigenvalues --- 0.08193 0.08399 0.08533 0.09012 0.09179 Eigenvalues --- 0.09493 0.10093 0.10266 0.10534 0.11032 Eigenvalues --- 0.11159 0.11765 0.12229 0.12751 0.12975 Eigenvalues --- 0.13500 0.13727 0.15145 0.15592 0.15792 Eigenvalues --- 0.15914 0.15940 0.15995 0.16030 0.16046 Eigenvalues --- 0.16065 0.16151 0.16179 0.16264 0.16375 Eigenvalues --- 0.16452 0.16509 0.16633 0.16902 0.17063 Eigenvalues --- 0.17434 0.17718 0.18315 0.18556 0.19299 Eigenvalues --- 0.19401 0.19601 0.19793 0.20247 0.20893 Eigenvalues --- 0.21016 0.21730 0.21903 0.22585 0.23383 Eigenvalues --- 0.25175 0.25667 0.26213 0.26511 0.26846 Eigenvalues --- 0.26931 0.27222 0.27261 0.27392 0.27726 Eigenvalues --- 0.28070 0.28412 0.28825 0.29194 0.30034 Eigenvalues --- 0.30821 0.32692 0.33102 0.34061 0.34169 Eigenvalues --- 0.34191 0.34259 0.34306 0.34311 0.34331 Eigenvalues --- 0.34364 0.34419 0.34422 0.34435 0.34462 Eigenvalues --- 0.34558 0.34570 0.34596 0.34614 0.34735 Eigenvalues --- 0.34826 0.35174 0.35296 0.35477 0.35646 Eigenvalues --- 0.36000 0.36528 0.36715 0.37494 0.38276 Eigenvalues --- 0.38823 0.38967 0.39300 0.40218 0.40962 Eigenvalues --- 0.41233 0.41560 0.41885 0.42162 0.42938 Eigenvalues --- 0.43445 0.43917 0.43967 0.44061 0.44070 Eigenvalues --- 0.44135 0.44219 0.44479 0.45479 0.47799 Eigenvalues --- 0.49722 0.51365 0.51429 0.51479 0.51521 Eigenvalues --- 0.51628 0.51948 0.53602 0.71669 1.25011 Eigenvalues --- 1.768231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.435 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.72228 -0.45992 -0.48585 0.15077 0.07552 DIIS coeff's: 0.00099 0.06005 -0.15217 0.09779 -0.01611 DIIS coeff's: 0.00665 Cosine: 0.854 > 0.500 Length: 1.143 GDIIS step was calculated using 11 of the last 77 vectors. Iteration 1 RMS(Cart)= 0.00586285 RMS(Int)= 0.00002023 Iteration 2 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90439 -0.00060 -0.00031 -0.00000 -0.00031 2.90408 R2 2.71942 -0.00002 -0.00054 -0.00034 -0.00088 2.71854 R3 2.90629 -0.00023 0.00042 0.00001 0.00043 2.90672 R4 2.07762 0.00005 0.00002 0.00005 0.00007 2.07768 R5 2.90872 -0.00014 -0.00019 0.00024 0.00005 2.90877 R6 2.68340 -0.00046 0.00040 -0.00021 0.00019 2.68359 R7 2.07180 0.00039 0.00012 0.00001 0.00013 2.07193 R8 2.62533 -0.00049 0.00091 -0.00024 0.00068 2.62601 R9 2.89598 0.00004 -0.00020 0.00009 -0.00012 2.89587 R10 2.77094 -0.00015 -0.00006 0.00004 -0.00002 2.77092 R11 2.07877 -0.00009 0.00005 -0.00002 0.00002 2.07879 R12 2.72994 0.00041 -0.00023 -0.00021 -0.00044 2.72950 R13 2.92000 0.00006 0.00051 -0.00014 0.00038 2.92038 R14 2.07500 -0.00013 0.00009 -0.00013 -0.00003 2.07497 R15 1.87379 0.00019 -0.00058 -0.00016 -0.00074 1.87305 R16 2.72416 -0.00000 -0.00134 0.00008 -0.00125 2.72291 R17 2.92486 0.00010 0.00017 0.00009 0.00026 2.92512 R18 2.06779 0.00017 -0.00002 0.00009 0.00006 2.06786 R19 2.89847 -0.00009 -0.00028 -0.00001 -0.00029 2.89818 R20 2.08482 -0.00005 0.00001 -0.00006 -0.00005 2.08477 R21 2.06711 0.00001 0.00003 0.00002 0.00006 2.06717 R22 1.92881 0.00001 0.00001 -0.00002 -0.00001 1.92880 R23 1.93107 -0.00002 0.00002 -0.00005 -0.00002 1.93104 R24 2.63480 0.00052 -0.00019 0.00001 -0.00018 2.63462 R25 2.76775 0.00040 0.00017 0.00014 0.00031 2.76806 R26 2.07797 0.00000 0.00010 -0.00012 -0.00002 2.07795 R27 2.68576 0.00003 0.00016 0.00011 0.00027 2.68603 R28 2.90664 -0.00022 -0.00000 0.00003 0.00002 2.90666 R29 2.66520 0.00019 -0.00039 0.00006 -0.00032 2.66487 R30 2.09089 -0.00015 0.00003 -0.00010 -0.00007 2.09082 R31 2.70287 -0.00087 -0.00001 -0.00041 -0.00042 2.70245 R32 2.90119 -0.00016 0.00012 -0.00016 -0.00003 2.90116 R33 2.06981 -0.00028 -0.00026 0.00003 -0.00023 2.06958 R34 1.92976 0.00009 0.00050 -0.00024 0.00025 1.93002 R35 1.92943 0.00022 0.00006 0.00016 0.00023 1.92966 R36 2.95003 -0.00003 -0.00002 0.00002 -0.00001 2.95002 R37 2.89719 -0.00007 -0.00000 0.00009 0.00009 2.89728 R38 2.07174 -0.00006 -0.00003 -0.00008 -0.00011 2.07163 R39 2.88872 0.00016 0.00017 0.00016 0.00032 2.88905 R40 2.77009 0.00028 -0.00035 0.00015 -0.00020 2.76989 R41 2.06912 -0.00001 0.00001 -0.00004 -0.00004 2.06909 R42 1.85516 0.00005 -0.00026 0.00015 -0.00011 1.85505 R43 2.71564 -0.00005 -0.00021 -0.00028 -0.00049 2.71515 R44 2.88716 -0.00028 0.00007 -0.00012 -0.00006 2.88710 R45 2.67240 0.00065 0.00021 0.00021 0.00042 2.67282 R46 2.08300 -0.00013 -0.00009 -0.00010 -0.00020 2.08280 R47 2.69276 0.00008 0.00003 0.00001 0.00004 2.69280 R48 2.09037 0.00000 0.00007 -0.00006 0.00002 2.09038 R49 2.67532 -0.00006 0.00004 -0.00002 0.00002 2.67534 R50 2.08246 0.00002 0.00001 -0.00005 -0.00004 2.08242 R51 2.08845 0.00004 -0.00005 0.00004 -0.00001 2.08845 R52 1.92244 0.00003 -0.00001 0.00000 -0.00001 1.92244 R53 1.92861 0.00005 -0.00002 0.00003 0.00001 1.92862 R54 2.90163 0.00012 0.00017 0.00011 0.00028 2.90191 R55 2.88496 -0.00014 -0.00017 -0.00010 -0.00027 2.88470 R56 2.06996 0.00002 0.00000 0.00006 0.00006 2.07002 R57 2.88842 -0.00023 0.00043 -0.00003 0.00041 2.88883 R58 2.69509 -0.00028 -0.00010 -0.00011 -0.00021 2.69487 R59 2.07702 0.00004 -0.00003 0.00001 -0.00002 2.07701 R60 1.83717 -0.00012 0.00001 -0.00005 -0.00004 1.83713 R61 1.83271 0.00000 -0.00000 0.00001 0.00001 1.83272 R62 1.83079 -0.00002 0.00001 0.00001 0.00002 1.83081 R63 2.70640 0.00021 -0.00047 -0.00014 -0.00061 2.70579 R64 2.08039 -0.00003 0.00012 0.00006 0.00018 2.08057 R65 2.77445 -0.00009 0.00065 -0.00017 0.00047 2.77493 R66 2.07092 0.00004 0.00017 0.00002 0.00019 2.07111 R67 2.08428 0.00015 -0.00010 0.00008 -0.00002 2.08427 R68 1.83401 0.00033 0.00001 0.00011 0.00011 1.83412 R69 1.83033 -0.00008 0.00008 0.00002 0.00009 1.83043 R70 1.92086 0.00014 -0.00004 0.00019 0.00015 1.92101 R71 1.91978 0.00008 0.00001 0.00012 0.00013 1.91991 A1 1.88912 0.00032 0.00122 -0.00018 0.00104 1.89016 A2 1.99976 -0.00023 -0.00109 0.00054 -0.00053 1.99922 A3 1.89700 -0.00001 0.00013 -0.00036 -0.00023 1.89677 A4 1.86909 -0.00029 -0.00034 -0.00018 -0.00052 1.86857 A5 1.91009 0.00000 0.00013 0.00026 0.00038 1.91047 A6 1.89746 0.00021 -0.00001 -0.00007 -0.00009 1.89737 A7 1.94831 0.00036 -0.00068 0.00018 -0.00049 1.94782 A8 1.90655 -0.00079 -0.00030 -0.00066 -0.00097 1.90558 A9 1.86545 -0.00017 -0.00026 0.00003 -0.00024 1.86522 A10 1.91186 0.00028 -0.00060 0.00026 -0.00035 1.91151 A11 1.90531 -0.00015 0.00145 0.00002 0.00147 1.90678 A12 1.92604 0.00047 0.00042 0.00017 0.00059 1.92663 A13 2.04302 -0.00023 -0.00008 0.00020 0.00012 2.04314 A14 1.92476 0.00011 0.00034 0.00004 0.00038 1.92514 A15 1.98398 -0.00029 -0.00050 -0.00006 -0.00056 1.98341 A16 1.86921 0.00000 -0.00022 -0.00007 -0.00029 1.86892 A17 1.93028 0.00020 -0.00024 0.00033 0.00008 1.93036 A18 1.88974 -0.00005 0.00045 -0.00015 0.00030 1.89005 A19 1.86152 0.00003 0.00022 -0.00011 0.00011 1.86163 A20 1.97297 0.00066 -0.00020 0.00020 -0.00001 1.97296 A21 1.99098 -0.00018 0.00144 -0.00005 0.00140 1.99239 A22 1.87282 -0.00021 -0.00175 0.00018 -0.00158 1.87124 A23 1.94331 -0.00061 -0.00045 -0.00031 -0.00076 1.94254 A24 1.78769 0.00006 0.00065 0.00006 0.00071 1.78840 A25 1.88058 0.00031 0.00016 -0.00005 0.00011 1.88069 A26 1.89874 0.00014 0.00129 0.00044 0.00173 1.90047 A27 1.85293 -0.00001 -0.00010 -0.00038 -0.00050 1.85243 A28 1.90336 -0.00010 -0.00057 0.00007 -0.00051 1.90285 A29 1.92242 0.00005 -0.00033 -0.00013 -0.00045 1.92196 A30 1.93112 0.00011 0.00081 0.00008 0.00093 1.93205 A31 1.90708 -0.00012 0.00029 0.00055 0.00082 1.90790 A32 1.94479 0.00007 -0.00010 -0.00020 -0.00031 1.94447 A33 1.95672 0.00004 -0.00031 0.00008 -0.00023 1.95650 A34 1.90775 0.00006 0.00014 -0.00006 0.00007 1.90782 A35 1.91546 -0.00005 -0.00051 0.00017 -0.00034 1.91512 A36 1.90744 -0.00010 0.00003 0.00003 0.00005 1.90749 A37 1.91160 0.00004 0.00083 -0.00025 0.00058 1.91218 A38 1.86245 0.00000 -0.00016 0.00003 -0.00013 1.86232 A39 1.87991 -0.00017 0.00006 -0.00011 -0.00005 1.87987 A40 1.89601 0.00003 -0.00007 0.00007 0.00000 1.89601 A41 1.82880 0.00003 0.00005 0.00012 0.00017 1.82896 A42 2.07414 0.00150 0.00030 -0.00036 -0.00006 2.07408 A43 1.91448 -0.00013 -0.00098 0.00042 -0.00054 1.91394 A44 1.98627 0.00035 -0.00025 0.00025 -0.00000 1.98627 A45 1.89897 -0.00006 0.00021 -0.00032 -0.00012 1.89885 A46 1.93408 -0.00021 0.00064 -0.00005 0.00059 1.93467 A47 1.86783 0.00008 -0.00030 0.00029 -0.00000 1.86783 A48 1.85739 -0.00005 0.00072 -0.00064 0.00008 1.85747 A49 2.09897 0.00004 -0.00041 0.00028 -0.00007 2.09890 A50 1.89003 -0.00021 -0.00019 0.00016 -0.00000 1.89002 A51 1.95726 0.00033 -0.00035 0.00033 -0.00003 1.95723 A52 1.87760 0.00000 0.00038 -0.00017 0.00020 1.87780 A53 1.93987 -0.00003 0.00010 0.00009 0.00018 1.94005 A54 1.89317 0.00013 -0.00016 0.00006 -0.00010 1.89307 A55 1.90388 -0.00023 0.00023 -0.00048 -0.00024 1.90364 A56 1.98418 -0.00015 -0.00097 -0.00038 -0.00135 1.98283 A57 1.89272 -0.00044 -0.00050 -0.00032 -0.00082 1.89190 A58 1.95810 0.00034 0.00064 -0.00010 0.00054 1.95864 A59 1.88705 0.00026 0.00015 0.00004 0.00019 1.88724 A60 1.81732 0.00027 0.00019 0.00048 0.00066 1.81798 A61 1.92257 -0.00027 0.00055 0.00033 0.00088 1.92344 A62 1.90083 -0.00006 0.00041 -0.00070 -0.00027 1.90056 A63 1.90013 -0.00003 -0.00024 -0.00025 -0.00047 1.89966 A64 1.84318 -0.00006 -0.00085 0.00048 -0.00033 1.84284 A65 1.97527 -0.00018 0.00021 -0.00018 0.00005 1.97532 A66 1.96764 0.00005 -0.00026 0.00032 0.00006 1.96770 A67 1.80619 0.00004 -0.00004 -0.00035 -0.00039 1.80580 A68 1.95780 0.00019 -0.00032 0.00055 0.00023 1.95803 A69 1.87866 0.00001 0.00024 0.00011 0.00033 1.87900 A70 1.86598 -0.00012 0.00022 -0.00057 -0.00034 1.86564 A71 1.88871 0.00011 -0.00001 0.00018 0.00018 1.88890 A72 1.90966 -0.00007 -0.00017 -0.00002 -0.00019 1.90946 A73 1.88144 0.00007 -0.00006 0.00026 0.00019 1.88163 A74 2.02262 -0.00004 0.00049 -0.00033 0.00016 2.02278 A75 1.88700 -0.00001 -0.00028 0.00004 -0.00023 1.88677 A76 1.86982 -0.00005 -0.00001 -0.00009 -0.00011 1.86972 A77 1.80372 -0.00007 -0.00012 0.00014 0.00002 1.80374 A78 1.98401 0.00018 -0.00009 0.00009 0.00000 1.98401 A79 1.92412 -0.00022 -0.00049 -0.00043 -0.00091 1.92321 A80 1.91698 -0.00006 -0.00020 -0.00026 -0.00046 1.91651 A81 1.86066 0.00011 0.00050 0.00049 0.00098 1.86165 A82 1.95226 0.00013 -0.00007 0.00008 0.00000 1.95227 A83 1.87940 0.00009 0.00028 0.00034 0.00061 1.88001 A84 1.92792 -0.00004 0.00003 -0.00019 -0.00016 1.92776 A85 1.92754 0.00003 0.00005 0.00015 0.00021 1.92775 A86 1.97688 -0.00005 0.00002 -0.00002 -0.00001 1.97687 A87 1.90006 0.00004 -0.00003 0.00007 0.00004 1.90010 A88 1.86417 0.00003 -0.00033 -0.00002 -0.00035 1.86382 A89 1.88098 -0.00003 0.00017 0.00001 0.00018 1.88117 A90 1.91179 -0.00003 0.00013 -0.00020 -0.00007 1.91172 A91 1.88694 0.00006 -0.00006 0.00002 -0.00004 1.88690 A92 1.92588 -0.00005 0.00018 -0.00016 0.00002 1.92590 A93 1.88817 0.00002 -0.00024 0.00023 -0.00001 1.88816 A94 1.94799 -0.00004 -0.00009 -0.00021 -0.00030 1.94769 A95 1.94652 -0.00005 0.00019 -0.00004 0.00015 1.94667 A96 1.86779 0.00005 0.00002 0.00017 0.00019 1.86798 A97 1.91637 -0.00014 0.00067 -0.00029 0.00037 1.91675 A98 1.92782 0.00008 0.00028 -0.00014 0.00014 1.92796 A99 1.85978 -0.00003 0.00009 -0.00008 0.00001 1.85978 A100 1.89712 -0.00021 -0.00074 -0.00019 -0.00093 1.89619 A101 1.84856 0.00036 -0.00003 -0.00008 -0.00012 1.84845 A102 1.90671 -0.00011 0.00007 -0.00009 -0.00002 1.90669 A103 2.00939 -0.00011 -0.00016 0.00027 0.00011 2.00950 A104 1.90457 0.00017 0.00053 0.00013 0.00066 1.90523 A105 1.89512 -0.00009 0.00033 -0.00006 0.00027 1.89538 A106 1.92992 0.00016 0.00036 -0.00015 0.00021 1.93014 A107 1.86014 0.00004 -0.00013 0.00051 0.00038 1.86052 A108 1.90249 -0.00012 0.00001 -0.00050 -0.00049 1.90200 A109 1.95345 -0.00004 0.00019 -0.00002 0.00016 1.95361 A110 1.89188 -0.00010 -0.00069 0.00025 -0.00044 1.89144 A111 1.92559 0.00007 0.00028 -0.00011 0.00017 1.92576 A112 1.84668 0.00032 0.00014 -0.00005 0.00010 1.84678 A113 1.89269 0.00002 0.00006 0.00010 0.00016 1.89285 A114 1.88694 0.00004 -0.00018 0.00010 -0.00008 1.88686 A115 1.89802 -0.00004 -0.00030 0.00024 -0.00006 1.89795 A116 1.96883 0.00002 0.00143 0.00039 0.00182 1.97065 A117 1.91404 0.00018 -0.00041 -0.00014 -0.00054 1.91350 A118 1.85629 -0.00008 -0.00099 -0.00041 -0.00140 1.85489 A119 1.89452 -0.00003 -0.00007 0.00003 -0.00003 1.89449 A120 1.92976 -0.00006 0.00027 -0.00013 0.00014 1.92990 A121 1.90910 0.00016 0.00006 -0.00047 -0.00040 1.90869 A122 1.89253 -0.00015 0.00008 0.00009 0.00016 1.89269 A123 1.91153 0.00001 0.00035 0.00020 0.00055 1.91208 A124 1.89150 -0.00008 -0.00015 -0.00038 -0.00053 1.89096 A125 1.97542 -0.00001 -0.00032 0.00041 0.00009 1.97551 A126 1.88187 0.00005 -0.00001 0.00015 0.00014 1.88201 A127 1.85452 -0.00033 0.00010 0.00005 0.00015 1.85467 A128 1.89070 0.00012 0.00046 -0.00003 0.00043 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0.00127 -1.12521 D196 3.02600 0.00024 0.00065 0.00064 0.00129 3.02729 D197 -1.13224 0.00019 0.00161 0.00101 0.00261 -1.12963 D198 0.94454 0.00006 0.00134 0.00065 0.00199 0.94653 D199 -1.12954 0.00023 0.00065 0.00066 0.00131 -1.12823 D200 0.99540 0.00019 0.00161 0.00102 0.00263 0.99804 D201 3.07218 0.00006 0.00135 0.00067 0.00201 3.07420 D202 -3.10989 -0.00020 -0.00305 -0.00270 -0.00575 -3.11564 D203 1.06136 -0.00040 -0.00352 -0.00283 -0.00636 1.05501 D204 -1.04683 -0.00029 -0.00297 -0.00306 -0.00603 -1.05286 D205 -1.42487 -0.00020 0.01699 0.00377 0.02076 -1.40411 D206 2.77911 -0.00012 0.01718 0.00352 0.02070 2.79981 D207 0.72555 -0.00000 0.01769 0.00378 0.02147 0.74703 D208 -1.39353 -0.00005 0.00388 -0.00021 0.00367 -1.38986 D209 2.80330 0.00007 0.00540 -0.00022 0.00517 2.80847 D210 2.82948 0.00008 0.00384 0.00017 0.00401 2.83349 D211 0.74312 0.00020 0.00535 0.00016 0.00551 0.74863 D212 0.74302 0.00008 0.00415 -0.00001 0.00414 0.74716 D213 -1.34334 0.00020 0.00567 -0.00002 0.00564 -1.33769 Item Value Threshold Converged? Maximum Force 0.001501 0.002500 YES RMS Force 0.000204 0.001667 YES Maximum Displacement 0.024660 0.010000 NO RMS Displacement 0.005869 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890197 1.443346 0.075677 2 6 0 -0.451714 0.696953 0.137710 3 8 0 1.867213 0.567709 -0.514437 4 6 0 0.867934 2.728904 -0.768605 5 6 0 -1.616523 1.650947 0.457741 6 8 0 -0.378277 -0.313028 1.133307 7 6 0 2.668971 -0.162197 0.354746 8 6 0 -0.282951 3.637535 -0.323427 9 7 0 2.137890 3.461802 -0.757394 10 8 0 -2.902317 0.992925 0.458541 11 6 0 -1.641573 2.931047 -0.407691 12 8 0 3.806532 0.672611 0.646716 13 6 0 3.114456 -1.468368 -0.346313 14 6 0 -3.351281 0.392801 -0.717052 15 7 0 -2.729729 3.851703 -0.070149 16 6 0 5.092396 0.093990 0.825843 17 6 0 4.317381 -1.145694 -1.248929 18 8 0 2.068075 -2.058834 -1.084604 19 8 0 -2.814914 -0.915100 -0.933426 20 6 0 -4.880565 0.276650 -0.648359 21 6 0 5.517402 -0.836001 -0.353762 22 6 0 5.249545 -0.590799 2.188556 23 7 0 4.504113 -2.229889 -2.217493 24 6 0 -3.080497 -1.832446 0.140037 25 6 0 -5.285725 -0.714436 0.441474 26 8 0 -5.449223 1.554190 -0.436139 27 8 0 6.517915 -0.262191 -1.190575 28 8 0 5.035259 0.380154 3.196340 29 6 0 -4.596461 -2.061813 0.226028 30 6 0 -2.252099 -3.078980 -0.160227 31 8 0 -6.706086 -0.827162 0.382046 32 8 0 -4.973390 -2.887092 1.333731 33 7 0 -0.833459 -2.710668 -0.250160 34 1 0 1.198474 1.699110 1.099576 35 1 0 -0.612445 0.248761 -0.849923 36 1 0 0.686704 2.427785 -1.811002 37 1 0 -1.506587 1.957736 1.506290 38 1 0 -0.463252 -1.199455 0.698039 39 1 0 2.126165 -0.371401 1.281573 40 1 0 -0.107156 3.966827 0.714716 41 1 0 -0.300705 4.540330 -0.940887 42 1 0 2.884873 2.791415 -0.942805 43 1 0 2.315005 3.793582 0.192742 44 1 0 -1.791004 2.645149 -1.458913 45 1 0 3.445163 -2.173577 0.439478 46 1 0 -3.054314 0.955093 -1.608708 47 1 0 -2.608046 4.168547 0.893127 48 1 0 -3.611905 3.337533 -0.080503 49 1 0 5.764399 0.960130 0.825191 50 1 0 4.075801 -0.242425 -1.818648 51 1 0 2.519438 -2.393435 -1.889557 52 1 0 -5.210007 -0.135648 -1.615965 53 1 0 5.885965 -1.793258 0.060318 54 1 0 4.542907 -1.431567 2.278609 55 1 0 6.267874 -1.016434 2.245255 56 1 0 5.105268 -1.915489 -2.975572 57 1 0 4.977281 -3.021411 -1.780237 58 1 0 -2.728642 -1.397681 1.081895 59 1 0 -4.974496 -0.318396 1.418368 60 1 0 -6.384986 1.395938 -0.225396 61 1 0 7.316173 -0.116952 -0.659290 62 1 0 5.033259 -0.071059 4.053676 63 1 0 -4.959514 -2.493678 -0.719417 64 1 0 -2.373425 -3.784183 0.669926 65 1 0 -2.633550 -3.564386 -1.074210 66 1 0 -6.960134 -1.438993 1.091372 67 1 0 -4.825209 -3.812485 1.088952 68 1 0 -0.617380 -2.300959 -1.155053 69 1 0 -0.213358 -3.507781 -0.139324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2197189 0.0666776 0.0576766 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4071.3507404933 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.93055329 A.U. after 10 cycles Convg = 0.1729D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001316642 RMS 0.000181412 Step number 78 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 5.05D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00159 0.00268 0.00279 0.00293 0.00364 Eigenvalues --- 0.00424 0.00518 0.00565 0.00650 0.00700 Eigenvalues --- 0.00705 0.00761 0.00830 0.00971 0.01027 Eigenvalues --- 0.01137 0.01223 0.01278 0.01331 0.01375 Eigenvalues --- 0.01511 0.01615 0.01819 0.01902 0.02192 Eigenvalues --- 0.02819 0.02868 0.02941 0.03150 0.03379 Eigenvalues --- 0.03538 0.03928 0.04069 0.04138 0.04196 Eigenvalues --- 0.04267 0.04278 0.04332 0.04429 0.04535 Eigenvalues --- 0.04639 0.04717 0.04788 0.04815 0.04832 Eigenvalues --- 0.04893 0.04983 0.05050 0.05089 0.05157 Eigenvalues --- 0.05164 0.05249 0.05328 0.05416 0.05466 Eigenvalues --- 0.05468 0.05592 0.05720 0.05732 0.05842 Eigenvalues --- 0.05933 0.05981 0.06047 0.06356 0.06465 Eigenvalues --- 0.06617 0.06638 0.06803 0.06845 0.06922 Eigenvalues --- 0.07088 0.07323 0.07491 0.07625 0.08031 Eigenvalues --- 0.08170 0.08322 0.08535 0.09012 0.09158 Eigenvalues --- 0.09476 0.10070 0.10288 0.10542 0.10946 Eigenvalues --- 0.11164 0.11700 0.12132 0.12820 0.12954 Eigenvalues --- 0.13623 0.13751 0.15131 0.15583 0.15832 Eigenvalues --- 0.15905 0.15950 0.16012 0.16028 0.16040 Eigenvalues --- 0.16077 0.16165 0.16195 0.16249 0.16381 Eigenvalues --- 0.16424 0.16508 0.16659 0.16897 0.17362 Eigenvalues --- 0.17529 0.17760 0.18319 0.18562 0.19288 Eigenvalues --- 0.19390 0.19595 0.19799 0.20386 0.20895 Eigenvalues --- 0.21050 0.21648 0.21919 0.22450 0.23343 Eigenvalues --- 0.25219 0.25529 0.26234 0.26475 0.26845 Eigenvalues --- 0.26902 0.27211 0.27295 0.27389 0.27717 Eigenvalues --- 0.28035 0.28355 0.28844 0.29183 0.29565 Eigenvalues --- 0.30907 0.32722 0.33152 0.33982 0.34113 Eigenvalues --- 0.34174 0.34214 0.34281 0.34311 0.34332 Eigenvalues --- 0.34365 0.34414 0.34427 0.34427 0.34459 Eigenvalues --- 0.34501 0.34574 0.34600 0.34639 0.34744 Eigenvalues --- 0.34828 0.35205 0.35303 0.35444 0.35555 Eigenvalues --- 0.35997 0.36459 0.36636 0.37418 0.38297 Eigenvalues --- 0.38795 0.38936 0.39202 0.40193 0.40929 Eigenvalues --- 0.41257 0.41572 0.41887 0.42135 0.42988 Eigenvalues --- 0.43490 0.43917 0.43964 0.44061 0.44069 Eigenvalues --- 0.44139 0.44196 0.44422 0.45456 0.47245 Eigenvalues --- 0.49818 0.51356 0.51413 0.51477 0.51514 Eigenvalues --- 0.51627 0.51979 0.53273 0.67690 1.12113 Eigenvalues --- 1.503321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.065 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.92837 -0.56141 -0.71157 0.29951 0.02079 DIIS coeff's: 0.02630 -0.03799 0.13793 -0.13768 0.03030 DIIS coeff's: -0.02142 -0.00220 0.02907 Cosine: 0.797 > 0.500 Length: 1.423 GDIIS step was calculated using 13 of the last 78 vectors. Iteration 1 RMS(Cart)= 0.00726511 RMS(Int)= 0.00001482 Iteration 2 RMS(Cart)= 0.00003563 RMS(Int)= 0.00000872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000872 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90408 -0.00053 -0.00009 -0.00005 -0.00014 2.90394 R2 2.71854 0.00008 -0.00091 0.00002 -0.00089 2.71765 R3 2.90672 -0.00027 0.00030 -0.00013 0.00016 2.90688 R4 2.07768 0.00004 0.00004 0.00010 0.00014 2.07783 R5 2.90877 -0.00010 0.00024 0.00010 0.00035 2.90912 R6 2.68359 -0.00043 0.00003 -0.00011 -0.00008 2.68351 R7 2.07193 0.00035 0.00005 0.00018 0.00022 2.07215 R8 2.62601 -0.00054 0.00006 -0.00022 -0.00016 2.62585 R9 2.89587 0.00005 -0.00015 -0.00005 -0.00021 2.89566 R10 2.77092 -0.00013 -0.00018 0.00009 -0.00009 2.77082 R11 2.07879 -0.00009 0.00002 -0.00002 -0.00000 2.07879 R12 2.72950 0.00047 -0.00061 0.00018 -0.00043 2.72907 R13 2.92038 0.00002 0.00085 -0.00020 0.00066 2.92104 R14 2.07497 -0.00012 -0.00002 -0.00002 -0.00004 2.07492 R15 1.87305 0.00034 -0.00084 0.00013 -0.00071 1.87234 R16 2.72291 0.00015 -0.00090 0.00015 -0.00074 2.72217 R17 2.92512 0.00009 0.00026 0.00012 0.00039 2.92552 R18 2.06786 0.00015 0.00013 0.00003 0.00015 2.06801 R19 2.89818 -0.00001 -0.00044 0.00004 -0.00041 2.89776 R20 2.08477 -0.00004 -0.00014 0.00007 -0.00008 2.08469 R21 2.06717 0.00000 0.00010 -0.00008 0.00002 2.06719 R22 1.92880 0.00002 -0.00008 0.00006 -0.00002 1.92878 R23 1.93104 -0.00002 -0.00008 0.00002 -0.00006 1.93098 R24 2.63462 0.00059 0.00001 0.00041 0.00042 2.63504 R25 2.76806 0.00026 0.00085 0.00001 0.00086 2.76892 R26 2.07795 -0.00000 -0.00000 -0.00007 -0.00007 2.07788 R27 2.68603 -0.00005 0.00035 -0.00001 0.00034 2.68636 R28 2.90666 -0.00024 -0.00010 -0.00018 -0.00028 2.90638 R29 2.66487 0.00028 -0.00023 0.00015 -0.00008 2.66480 R30 2.09082 -0.00010 -0.00015 0.00012 -0.00002 2.09080 R31 2.70245 -0.00080 -0.00056 -0.00027 -0.00084 2.70161 R32 2.90116 -0.00009 -0.00008 -0.00001 -0.00009 2.90107 R33 2.06958 -0.00023 -0.00032 -0.00012 -0.00043 2.06915 R34 1.93002 -0.00000 0.00033 0.00000 0.00033 1.93035 R35 1.92966 0.00015 0.00050 -0.00008 0.00042 1.93008 R36 2.95002 -0.00010 -0.00003 -0.00021 -0.00024 2.94978 R37 2.89728 -0.00012 0.00018 -0.00024 -0.00006 2.89722 R38 2.07163 -0.00003 -0.00016 0.00005 -0.00011 2.07152 R39 2.88905 0.00007 0.00040 -0.00012 0.00028 2.88932 R40 2.76989 0.00032 0.00008 0.00020 0.00029 2.77018 R41 2.06909 0.00001 -0.00005 -0.00001 -0.00006 2.06903 R42 1.85505 0.00008 -0.00005 0.00001 -0.00003 1.85501 R43 2.71515 0.00003 -0.00066 0.00019 -0.00047 2.71468 R44 2.88710 -0.00026 0.00005 -0.00016 -0.00011 2.88699 R45 2.67282 0.00057 0.00070 0.00014 0.00084 2.67366 R46 2.08280 -0.00009 -0.00027 0.00000 -0.00027 2.08254 R47 2.69280 0.00008 0.00004 0.00003 0.00007 2.69287 R48 2.09038 0.00000 0.00003 -0.00000 0.00003 2.09041 R49 2.67534 -0.00007 -0.00005 0.00004 -0.00001 2.67533 R50 2.08242 0.00007 -0.00007 0.00008 0.00001 2.08243 R51 2.08845 0.00003 -0.00001 -0.00005 -0.00006 2.08839 R52 1.92244 0.00003 0.00003 0.00000 0.00003 1.92247 R53 1.92862 0.00004 0.00009 -0.00003 0.00007 1.92869 R54 2.90191 0.00009 0.00030 0.00006 0.00037 2.90228 R55 2.88470 -0.00013 -0.00048 0.00014 -0.00035 2.88435 R56 2.07002 -0.00000 0.00006 -0.00003 0.00003 2.07005 R57 2.88883 -0.00026 0.00047 -0.00014 0.00033 2.88916 R58 2.69487 -0.00030 -0.00028 -0.00017 -0.00045 2.69443 R59 2.07701 0.00004 -0.00004 0.00005 0.00001 2.07702 R60 1.83713 -0.00010 -0.00002 -0.00006 -0.00008 1.83705 R61 1.83272 -0.00000 0.00002 -0.00001 0.00001 1.83273 R62 1.83081 -0.00002 0.00002 -0.00000 0.00002 1.83083 R63 2.70579 0.00026 -0.00030 0.00003 -0.00028 2.70551 R64 2.08057 -0.00003 0.00012 0.00000 0.00012 2.08069 R65 2.77493 -0.00018 0.00024 0.00012 0.00035 2.77528 R66 2.07111 0.00002 0.00012 0.00002 0.00014 2.07126 R67 2.08427 0.00015 -0.00004 0.00006 0.00002 2.08429 R68 1.83412 0.00029 0.00009 0.00010 0.00019 1.83431 R69 1.83043 -0.00007 0.00005 0.00001 0.00005 1.83048 R70 1.92101 0.00011 0.00023 0.00002 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0.00287 0.00041 0.00329 2.47118 D107 0.34934 0.00010 0.00256 0.00047 0.00302 0.35236 D108 -1.73714 0.00011 0.00312 0.00035 0.00348 -1.73366 D109 0.99570 -0.00038 -0.00293 -0.00103 -0.00396 0.99175 D110 -1.10511 -0.00009 -0.00135 -0.00086 -0.00220 -1.10732 D111 3.13215 -0.00001 -0.00293 -0.00093 -0.00386 3.12828 D112 -1.17201 0.00017 0.00230 0.00101 0.00331 -1.16870 D113 0.98603 0.00014 0.00200 0.00030 0.00230 0.98833 D114 3.07524 0.00012 0.00154 0.00060 0.00214 3.07738 D115 0.98476 -0.00008 0.00015 0.00078 0.00093 0.98569 D116 -3.14038 -0.00011 -0.00015 0.00007 -0.00008 -3.14047 D117 -1.05117 -0.00013 -0.00061 0.00037 -0.00024 -1.05141 D118 2.96146 0.00018 0.00137 0.00105 0.00242 2.96388 D119 -1.16368 0.00015 0.00107 0.00034 0.00141 -1.16227 D120 0.92553 0.00014 0.00062 0.00063 0.00125 0.92678 D121 -0.22853 -0.00006 0.00146 -0.00068 0.00078 -0.22775 D122 1.86116 0.00000 0.00095 -0.00044 0.00052 1.86167 D123 -2.29079 -0.00004 0.00126 -0.00040 0.00086 -2.28993 D124 2.02218 -0.00003 0.00091 -0.00096 -0.00004 2.02214 D125 -2.17132 0.00003 0.00041 -0.00072 -0.00031 -2.17162 D126 -0.04008 -0.00001 0.00071 -0.00068 0.00003 -0.04005 D127 -2.21314 -0.00004 0.00149 -0.00063 0.00087 -2.21228 D128 -0.12346 0.00003 0.00099 -0.00039 0.00060 -0.12285 D129 2.00778 -0.00001 0.00129 -0.00035 0.00094 2.00872 D130 -1.03624 -0.00005 0.00242 -0.00212 0.00031 -1.03593 D131 1.09820 -0.00006 0.00208 -0.00181 0.00027 1.09847 D132 3.13636 -0.00003 0.00226 -0.00198 0.00029 3.13665 D133 2.99225 0.00000 0.00320 -0.00169 0.00150 2.99376 D134 -1.15649 -0.00001 0.00286 -0.00139 0.00147 -1.15502 D135 0.88167 0.00002 0.00305 -0.00156 0.00148 0.88315 D136 0.93644 -0.00002 0.00227 -0.00186 0.00040 0.93684 D137 3.07088 -0.00003 0.00193 -0.00156 0.00037 3.07125 D138 -1.17415 0.00000 0.00211 -0.00173 0.00039 -1.17376 D139 -0.76718 -0.00010 -0.00178 -0.00007 -0.00185 -0.76903 D140 -2.92378 -0.00007 -0.00167 -0.00014 -0.00181 -2.92559 D141 1.30663 -0.00005 -0.00160 -0.00015 -0.00175 1.30488 D142 -2.91877 -0.00007 -0.00133 -0.00025 -0.00158 -2.92035 D143 1.20781 -0.00004 -0.00122 -0.00031 -0.00153 1.20628 D144 -0.84496 -0.00002 -0.00115 -0.00033 -0.00148 -0.84644 D145 1.26639 0.00003 -0.00129 -0.00010 -0.00139 1.26500 D146 -0.89021 0.00005 -0.00118 -0.00016 -0.00134 -0.89155 D147 -2.94299 0.00007 -0.00111 -0.00018 -0.00129 -2.94427 D148 2.85694 0.00006 0.00004 0.00050 0.00054 2.85748 D149 -1.37988 -0.00002 -0.00017 0.00013 -0.00005 -1.37993 D150 -1.28545 0.00011 -0.00021 0.00061 0.00039 -1.28506 D151 0.76091 0.00002 -0.00043 0.00024 -0.00019 0.76072 D152 0.82177 0.00005 -0.00032 0.00043 0.00011 0.82188 D153 2.86813 -0.00003 -0.00054 0.00006 -0.00048 2.86765 D154 1.12968 -0.00007 0.00112 -0.00014 0.00097 1.13065 D155 -2.98554 -0.00002 0.00038 0.00061 0.00099 -2.98455 D156 -0.94714 -0.00008 0.00076 0.00006 0.00082 -0.94631 D157 -0.95130 0.00009 -0.00004 0.00001 -0.00003 -0.95132 D158 -3.07875 0.00005 -0.00057 0.00026 -0.00031 -3.07907 D159 1.12610 0.00002 -0.00051 -0.00000 -0.00051 1.12559 D160 -3.08843 0.00019 0.00087 0.00078 0.00165 -3.08678 D161 1.06730 0.00015 0.00033 0.00103 0.00136 1.06866 D162 -1.01103 0.00012 0.00040 0.00077 0.00116 -1.00987 D163 1.07315 0.00013 0.00088 0.00053 0.00141 1.07456 D164 -1.05431 0.00009 0.00035 0.00078 0.00112 -1.05319 D165 -3.13264 0.00006 0.00041 0.00051 0.00092 -3.13172 D166 -2.94906 0.00014 0.00305 0.00088 0.00393 -2.94513 D167 -0.80811 -0.00008 0.00208 -0.00003 0.00204 -0.80607 D168 1.28575 0.00006 0.00270 0.00035 0.00305 1.28880 D169 1.08862 -0.00001 -0.00078 -0.00027 -0.00105 1.08756 D170 -3.06869 0.00002 -0.00116 -0.00035 -0.00151 -3.07019 D171 -1.03613 -0.00001 -0.00114 -0.00042 -0.00155 -1.03768 D172 3.02963 -0.00006 0.00405 0.00017 0.00422 3.03385 D173 0.90860 -0.00001 0.00433 0.00008 0.00441 0.91301 D174 -1.17977 -0.00004 0.00403 0.00000 0.00403 -1.17574 D175 -1.01052 0.00014 -0.00062 0.00058 -0.00005 -1.01056 D176 -3.06467 0.00022 -0.00056 0.00073 0.00017 -3.06450 D177 1.05831 0.00019 -0.00120 0.00095 -0.00025 1.05805 D178 -3.07950 -0.00007 0.00031 0.00000 0.00031 -3.07919 D179 1.14953 0.00001 0.00037 0.00015 0.00053 1.15006 D180 -1.01068 -0.00002 -0.00027 0.00038 0.00010 -1.01057 D181 1.06722 0.00002 -0.00051 0.00041 -0.00009 1.06713 D182 -0.98693 0.00010 -0.00044 0.00056 0.00012 -0.98681 D183 3.13604 0.00007 -0.00109 0.00079 -0.00030 3.13574 D184 1.01938 0.00013 -0.00032 0.00044 0.00012 1.01951 D185 3.07814 0.00005 -0.00141 0.00078 -0.00064 3.07751 D186 -1.15512 0.00003 -0.00084 0.00063 -0.00020 -1.15533 D187 3.11483 0.00008 -0.00173 0.00079 -0.00094 3.11388 D188 -1.10960 -0.00001 -0.00283 0.00113 -0.00170 -1.11130 D189 0.94032 -0.00002 -0.00225 0.00098 -0.00127 0.93905 D190 -1.02662 0.00014 -0.00072 0.00063 -0.00008 -1.02670 D191 1.03214 0.00006 -0.00181 0.00097 -0.00084 1.03130 D192 3.08206 0.00004 -0.00123 0.00083 -0.00041 3.08165 D193 0.95555 0.00010 0.00071 -0.00034 0.00037 0.95591 D194 3.08182 0.00003 0.00193 -0.00027 0.00166 3.08348 D195 -1.12521 -0.00007 0.00151 -0.00056 0.00095 -1.12426 D196 3.02729 0.00022 0.00152 -0.00018 0.00133 3.02862 D197 -1.12963 0.00015 0.00274 -0.00011 0.00263 -1.12700 D198 0.94653 0.00005 0.00233 -0.00041 0.00192 0.94845 D199 -1.12823 0.00021 0.00156 -0.00024 0.00132 -1.12692 D200 0.99804 0.00014 0.00278 -0.00017 0.00261 1.00065 D201 3.07420 0.00004 0.00236 -0.00046 0.00190 3.07610 D202 -3.11564 -0.00018 -0.00490 -0.00377 -0.00866 -3.12431 D203 1.05501 -0.00037 -0.00536 -0.00389 -0.00926 1.04575 D204 -1.05286 -0.00028 -0.00539 -0.00371 -0.00910 -1.06196 D205 -1.40411 -0.00024 0.01284 -0.00050 0.01235 -1.39176 D206 2.79981 -0.00016 0.01265 -0.00073 0.01191 2.81172 D207 0.74703 -0.00008 0.01320 -0.00066 0.01255 0.75958 D208 -1.38986 -0.00003 0.00255 -0.00080 0.00175 -1.38811 D209 2.80847 0.00005 0.00403 -0.00035 0.00368 2.81216 D210 2.83349 0.00010 0.00307 -0.00081 0.00225 2.83574 D211 0.74863 0.00018 0.00455 -0.00036 0.00419 0.75282 D212 0.74716 0.00006 0.00296 -0.00086 0.00210 0.74926 D213 -1.33769 0.00015 0.00444 -0.00041 0.00403 -1.33366 Item Value Threshold Converged? Maximum Force 0.001317 0.002500 YES RMS Force 0.000181 0.001667 YES Maximum Displacement 0.025029 0.010000 NO RMS Displacement 0.007263 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890823 1.446067 0.076352 2 6 0 -0.449209 0.696400 0.137637 3 8 0 1.870073 0.573632 -0.513659 4 6 0 0.865739 2.732009 -0.767422 5 6 0 -1.616473 1.647790 0.457355 6 8 0 -0.371727 -0.312450 1.134016 7 6 0 2.674196 -0.154666 0.354548 8 6 0 -0.287048 3.637952 -0.322068 9 7 0 2.134317 3.467181 -0.755447 10 8 0 -2.900589 0.987000 0.456432 11 6 0 -1.643950 2.928757 -0.407343 12 8 0 3.815115 0.678359 0.636395 13 6 0 3.112473 -1.465507 -0.342787 14 6 0 -3.347894 0.387299 -0.720274 15 7 0 -2.733943 3.847835 -0.069461 16 6 0 5.098749 0.095360 0.818699 17 6 0 4.315644 -1.151930 -1.248026 18 8 0 2.062396 -2.053660 -1.077590 19 8 0 -2.814794 -0.922337 -0.931234 20 6 0 -4.877637 0.275899 -0.655095 21 6 0 5.518237 -0.843601 -0.355595 22 6 0 5.253094 -0.582442 2.185188 23 7 0 4.496714 -2.241464 -2.211892 24 6 0 -3.083219 -1.834609 0.145508 25 6 0 -5.286775 -0.709893 0.437965 26 8 0 -5.442169 1.556603 -0.448031 27 8 0 6.521028 -0.279978 -1.196658 28 8 0 5.042493 0.394818 3.187628 29 6 0 -4.600119 -2.059864 0.229297 30 6 0 -2.256824 -3.083753 -0.148429 31 8 0 -6.707052 -0.820221 0.377709 32 8 0 -4.983416 -2.879269 1.338986 33 7 0 -0.837333 -2.717869 -0.237909 34 1 0 1.197502 1.702041 1.100758 35 1 0 -0.607958 0.247465 -0.850109 36 1 0 0.685417 2.430647 -1.809905 37 1 0 -1.507074 1.953732 1.506184 38 1 0 -0.462790 -1.199793 0.702717 39 1 0 2.135628 -0.358724 1.285084 40 1 0 -0.112505 3.966969 0.716331 41 1 0 -0.306260 4.541104 -0.938980 42 1 0 2.882768 2.797852 -0.938699 43 1 0 2.309328 3.801090 0.194297 44 1 0 -1.792096 2.643535 -1.458889 45 1 0 3.441030 -2.169671 0.444823 46 1 0 -3.046014 0.947037 -1.611607 47 1 0 -2.615127 4.160597 0.895690 48 1 0 -3.615603 3.332434 -0.083640 49 1 0 5.774247 0.958681 0.812737 50 1 0 4.077682 -0.250167 -1.821582 51 1 0 2.511914 -2.395745 -1.880404 52 1 0 -5.207222 -0.138035 -1.621793 53 1 0 5.882044 -1.800478 0.063581 54 1 0 4.543076 -1.419885 2.279606 55 1 0 6.269777 -1.011616 2.244123 56 1 0 5.098775 -1.933089 -2.971751 57 1 0 4.967094 -3.032864 -1.771340 58 1 0 -2.731641 -1.396859 1.086103 59 1 0 -4.975551 -0.310109 1.413341 60 1 0 -6.378223 1.402855 -0.235456 61 1 0 7.320186 -0.134689 -0.666731 62 1 0 5.042531 -0.051304 4.047637 63 1 0 -4.961769 -2.494413 -0.715528 64 1 0 -2.379969 -3.784971 0.684926 65 1 0 -2.637921 -3.572699 -1.060684 66 1 0 -6.961924 -1.435043 1.084283 67 1 0 -4.827112 -3.805626 1.102953 68 1 0 -0.620574 -2.310753 -1.143955 69 1 0 -0.219668 -3.516885 -0.126167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2197509 0.0666567 0.0576403 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4071.0612656620 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.93058089 A.U. after 10 cycles Convg = 0.1999D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000997598 RMS 0.000155375 Step number 79 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.99D+00 RLast= 4.78D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00157 0.00266 0.00283 0.00297 0.00361 Eigenvalues --- 0.00442 0.00517 0.00564 0.00638 0.00688 Eigenvalues --- 0.00704 0.00755 0.00833 0.00970 0.01043 Eigenvalues --- 0.01129 0.01223 0.01279 0.01331 0.01369 Eigenvalues --- 0.01523 0.01599 0.01754 0.01962 0.02220 Eigenvalues --- 0.02631 0.02874 0.02989 0.03179 0.03363 Eigenvalues --- 0.03470 0.03928 0.04028 0.04122 0.04191 Eigenvalues --- 0.04269 0.04291 0.04338 0.04444 0.04530 Eigenvalues --- 0.04625 0.04722 0.04781 0.04819 0.04831 Eigenvalues --- 0.04888 0.04974 0.05044 0.05090 0.05157 Eigenvalues --- 0.05161 0.05250 0.05340 0.05429 0.05435 Eigenvalues --- 0.05502 0.05591 0.05654 0.05723 0.05833 Eigenvalues --- 0.05934 0.05971 0.06048 0.06372 0.06431 Eigenvalues --- 0.06611 0.06633 0.06781 0.06842 0.06882 Eigenvalues --- 0.07037 0.07321 0.07439 0.07623 0.08031 Eigenvalues --- 0.08085 0.08243 0.08518 0.09003 0.09128 Eigenvalues --- 0.09428 0.10005 0.10375 0.10544 0.10851 Eigenvalues --- 0.11172 0.11645 0.11959 0.12828 0.12980 Eigenvalues --- 0.13606 0.13790 0.15132 0.15467 0.15689 Eigenvalues --- 0.15911 0.15951 0.16017 0.16022 0.16043 Eigenvalues --- 0.16095 0.16153 0.16218 0.16298 0.16371 Eigenvalues --- 0.16399 0.16507 0.16687 0.16896 0.17234 Eigenvalues --- 0.17424 0.17738 0.18324 0.18587 0.19312 Eigenvalues --- 0.19374 0.19597 0.19796 0.20391 0.20564 Eigenvalues --- 0.21029 0.21363 0.21953 0.22140 0.23198 Eigenvalues --- 0.25162 0.25551 0.26248 0.26525 0.26759 Eigenvalues --- 0.26897 0.27125 0.27273 0.27424 0.27690 Eigenvalues --- 0.27904 0.28208 0.28854 0.29171 0.29552 Eigenvalues --- 0.31330 0.32659 0.33127 0.33956 0.34040 Eigenvalues --- 0.34172 0.34208 0.34278 0.34312 0.34333 Eigenvalues --- 0.34367 0.34408 0.34423 0.34432 0.34457 Eigenvalues --- 0.34478 0.34574 0.34599 0.34643 0.34746 Eigenvalues --- 0.34827 0.35189 0.35286 0.35533 0.35579 Eigenvalues --- 0.36010 0.36423 0.36628 0.37192 0.38346 Eigenvalues --- 0.38693 0.39115 0.39508 0.40305 0.40899 Eigenvalues --- 0.41291 0.41581 0.41879 0.42106 0.43031 Eigenvalues --- 0.43334 0.43917 0.43986 0.44061 0.44064 Eigenvalues --- 0.44125 0.44160 0.44445 0.45755 0.46272 Eigenvalues --- 0.49703 0.51090 0.51397 0.51476 0.51535 Eigenvalues --- 0.51617 0.51986 0.52505 0.60032 0.92862 Eigenvalues --- 1.450041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.099 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.63020 -1.47842 -0.98993 0.62419 0.49158 DIIS coeff's: -0.17034 -0.11555 -0.05708 0.18716 -0.08627 DIIS coeff's: -0.06312 -0.03749 -0.00506 0.07013 Cosine: 0.713 > 0.500 Length: 1.766 GDIIS step was calculated using 14 of the last 79 vectors. Iteration 1 RMS(Cart)= 0.00922588 RMS(Int)= 0.00003047 Iteration 2 RMS(Cart)= 0.00007812 RMS(Int)= 0.00001329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001329 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90394 -0.00046 0.00012 -0.00014 -0.00002 2.90392 R2 2.71765 0.00021 -0.00099 0.00035 -0.00064 2.71701 R3 2.90688 -0.00028 -0.00003 -0.00010 -0.00015 2.90674 R4 2.07783 0.00002 0.00024 -0.00009 0.00015 2.07798 R5 2.90912 -0.00011 0.00064 -0.00036 0.00029 2.90940 R6 2.68351 -0.00040 -0.00030 -0.00013 -0.00043 2.68308 R7 2.07215 0.00030 0.00029 0.00008 0.00037 2.07252 R8 2.62585 -0.00055 -0.00097 -0.00049 -0.00147 2.62438 R9 2.89566 0.00008 -0.00016 -0.00006 -0.00023 2.89542 R10 2.77082 -0.00009 -0.00005 -0.00019 -0.00025 2.77058 R11 2.07879 -0.00008 -0.00006 0.00004 -0.00002 2.07877 R12 2.72907 0.00045 -0.00071 0.00036 -0.00035 2.72872 R13 2.92104 -0.00014 0.00081 -0.00062 0.00020 2.92124 R14 2.07492 -0.00011 -0.00012 -0.00000 -0.00012 2.07480 R15 1.87234 0.00047 -0.00059 0.00019 -0.00040 1.87194 R16 2.72217 0.00031 -0.00007 0.00039 0.00033 2.72250 R17 2.92552 0.00016 0.00063 0.00032 0.00096 2.92647 R18 2.06801 0.00011 0.00010 0.00010 0.00020 2.06821 R19 2.89776 0.00012 -0.00053 0.00030 -0.00024 2.89752 R20 2.08469 -0.00002 -0.00015 0.00006 -0.00009 2.08460 R21 2.06719 -0.00000 0.00002 -0.00002 0.00001 2.06719 R22 1.92878 0.00004 -0.00002 0.00003 0.00000 1.92879 R23 1.93098 -0.00000 -0.00013 0.00003 -0.00010 1.93088 R24 2.63504 0.00046 0.00089 0.00004 0.00093 2.63597 R25 2.76892 -0.00001 0.00124 -0.00022 0.00103 2.76995 R26 2.07788 -0.00000 -0.00016 0.00008 -0.00009 2.07779 R27 2.68636 -0.00013 0.00034 -0.00017 0.00018 2.68654 R28 2.90638 -0.00019 -0.00033 -0.00013 -0.00046 2.90591 R29 2.66480 0.00030 0.00011 0.00029 0.00040 2.66520 R30 2.09080 -0.00007 -0.00002 0.00003 0.00001 2.09081 R31 2.70161 -0.00064 -0.00141 -0.00010 -0.00151 2.70010 R32 2.90107 -0.00002 -0.00019 -0.00002 -0.00021 2.90086 R33 2.06915 -0.00012 -0.00043 -0.00009 -0.00052 2.06864 R34 1.93035 -0.00011 0.00004 0.00014 0.00018 1.93052 R35 1.93008 0.00002 0.00049 -0.00011 0.00039 1.93046 R36 2.94978 -0.00006 -0.00028 0.00005 -0.00024 2.94954 R37 2.89722 -0.00012 -0.00011 0.00005 -0.00006 2.89716 R38 2.07152 -0.00002 -0.00016 0.00003 -0.00013 2.07139 R39 2.88932 0.00002 0.00033 -0.00007 0.00026 2.88958 R40 2.77018 0.00026 0.00083 0.00006 0.00089 2.77107 R41 2.06903 0.00002 -0.00013 0.00010 -0.00004 2.06899 R42 1.85501 0.00011 0.00018 -0.00002 0.00016 1.85517 R43 2.71468 0.00013 -0.00071 0.00043 -0.00028 2.71440 R44 2.88699 -0.00023 -0.00034 0.00011 -0.00023 2.88676 R45 2.67366 0.00036 0.00119 -0.00012 0.00107 2.67474 R46 2.08254 -0.00005 -0.00034 -0.00002 -0.00036 2.08218 R47 2.69287 0.00005 0.00006 -0.00005 0.00001 2.69288 R48 2.09041 -0.00000 0.00002 0.00000 0.00003 2.09044 R49 2.67533 -0.00007 -0.00007 -0.00001 -0.00008 2.67525 R50 2.08243 0.00007 0.00000 -0.00002 -0.00002 2.08242 R51 2.08839 0.00003 -0.00002 -0.00004 -0.00005 2.08834 R52 1.92247 0.00002 0.00005 0.00006 0.00011 1.92258 R53 1.92869 0.00002 0.00013 0.00001 0.00014 1.92882 R54 2.90228 0.00001 0.00039 -0.00017 0.00021 2.90249 R55 2.88435 -0.00013 -0.00046 -0.00010 -0.00056 2.88379 R56 2.07005 -0.00001 0.00005 -0.00003 0.00002 2.07007 R57 2.88916 -0.00026 0.00016 0.00001 0.00018 2.88933 R58 2.69443 -0.00023 -0.00082 0.00018 -0.00064 2.69379 R59 2.07702 0.00005 0.00010 -0.00004 0.00007 2.07709 R60 1.83705 -0.00007 -0.00014 0.00000 -0.00014 1.83691 R61 1.83273 -0.00001 -0.00000 0.00000 -0.00000 1.83272 R62 1.83083 -0.00002 -0.00001 0.00003 0.00002 1.83085 R63 2.70551 0.00027 -0.00008 0.00037 0.00029 2.70580 R64 2.08069 -0.00004 0.00011 -0.00006 0.00005 2.08074 R65 2.77528 -0.00025 -0.00000 -0.00006 -0.00006 2.77522 R66 2.07126 0.00000 0.00009 -0.00001 0.00008 2.07134 R67 2.08429 0.00014 0.00009 0.00004 0.00013 2.08441 R68 1.83431 0.00024 0.00030 0.00009 0.00039 1.83470 R69 1.83048 -0.00007 0.00002 -0.00001 0.00001 1.83049 R70 1.92125 0.00004 0.00046 -0.00011 0.00035 1.92161 R71 1.92012 -0.00000 0.00034 -0.00006 0.00029 1.92040 A1 1.89040 0.00019 0.00026 -0.00054 -0.00029 1.89012 A2 1.99927 -0.00014 0.00087 -0.00054 0.00035 1.99962 A3 1.89614 -0.00002 -0.00122 0.00048 -0.00074 1.89540 A4 1.86837 -0.00019 -0.00052 0.00032 -0.00021 1.86816 A5 1.91085 -0.00001 0.00026 0.00015 0.00042 1.91127 A6 1.89756 0.00017 0.00035 0.00015 0.00050 1.89805 A7 1.94764 0.00035 -0.00033 0.00049 0.00020 1.94784 A8 1.90390 -0.00067 -0.00258 0.00007 -0.00253 1.90137 A9 1.86508 -0.00011 0.00007 0.00001 0.00007 1.86514 A10 1.91209 0.00024 0.00168 -0.00045 0.00123 1.91332 A11 1.90745 -0.00018 0.00003 -0.00038 -0.00034 1.90711 A12 1.92738 0.00037 0.00106 0.00028 0.00137 1.92875 A13 2.04392 -0.00018 0.00119 -0.00015 0.00104 2.04496 A14 1.92526 0.00005 0.00015 -0.00027 -0.00011 1.92516 A15 1.98293 -0.00017 -0.00048 -0.00002 -0.00050 1.98243 A16 1.86866 0.00000 -0.00038 0.00013 -0.00026 1.86840 A17 1.93059 0.00019 0.00063 -0.00005 0.00057 1.93116 A18 1.89028 -0.00007 -0.00005 0.00022 0.00017 1.89046 A19 1.86181 0.00000 0.00010 0.00003 0.00013 1.86194 A20 1.97284 0.00037 0.00049 -0.00088 -0.00041 1.97243 A21 1.99264 -0.00022 -0.00099 0.00023 -0.00070 1.99195 A22 1.87029 -0.00004 -0.00013 0.00017 0.00003 1.87032 A23 1.94230 -0.00028 -0.00025 -0.00000 -0.00029 1.94201 A24 1.78923 -0.00002 0.00075 -0.00015 0.00061 1.78984 A25 1.88096 0.00021 0.00033 0.00069 0.00101 1.88198 A26 1.90266 -0.00013 0.00237 -0.00007 0.00230 1.90496 A27 1.85198 -0.00000 -0.00060 -0.00074 -0.00133 1.85065 A28 1.90306 0.00006 0.00102 0.00014 0.00116 1.90422 A29 1.92221 -0.00002 0.00046 0.00049 0.00095 1.92316 A30 1.93217 -0.00006 -0.00038 -0.00020 -0.00057 1.93160 A31 1.90842 -0.00010 0.00037 0.00009 0.00045 1.90887 A32 1.94384 0.00011 -0.00084 0.00017 -0.00068 1.94317 A33 1.95639 -0.00001 0.00014 -0.00014 0.00000 1.95640 A34 1.90803 0.00008 0.00031 0.00010 0.00042 1.90844 A35 1.91498 -0.00002 0.00020 -0.00001 0.00018 1.91516 A36 1.90740 -0.00006 -0.00027 0.00004 -0.00023 1.90717 A37 1.91234 0.00001 -0.00048 0.00013 -0.00034 1.91200 A38 1.86229 0.00000 0.00009 -0.00012 -0.00003 1.86226 A39 1.87986 -0.00014 -0.00011 0.00006 -0.00005 1.87981 A40 1.89612 0.00003 0.00036 -0.00026 0.00010 1.89622 A41 1.82924 0.00002 0.00061 -0.00007 0.00054 1.82978 A42 2.07437 0.00100 0.00028 0.00039 0.00067 2.07504 A43 1.91392 -0.00005 0.00092 -0.00015 0.00082 1.91474 A44 1.98672 0.00020 0.00071 -0.00034 0.00033 1.98705 A45 1.89907 -0.00002 0.00007 -0.00012 -0.00005 1.89902 A46 1.93407 -0.00013 -0.00154 0.00046 -0.00108 1.93299 A47 1.86750 0.00006 -0.00021 -0.00017 -0.00036 1.86714 A48 1.85772 -0.00007 -0.00001 0.00033 0.00029 1.85801 A49 2.09799 0.00008 -0.00158 -0.00033 -0.00190 2.09609 A50 1.89015 -0.00013 0.00079 -0.00006 0.00074 1.89089 A51 1.95742 0.00030 0.00052 0.00026 0.00078 1.95820 A52 1.87792 -0.00003 -0.00001 -0.00035 -0.00037 1.87755 A53 1.94001 -0.00010 -0.00023 -0.00011 -0.00035 1.93966 A54 1.89278 0.00012 -0.00067 0.00028 -0.00039 1.89239 A55 1.90352 -0.00016 -0.00042 -0.00002 -0.00044 1.90308 A56 1.98110 -0.00019 -0.00228 -0.00017 -0.00245 1.97865 A57 1.89129 -0.00013 -0.00037 -0.00028 -0.00066 1.89063 A58 1.95914 0.00018 0.00042 0.00016 0.00058 1.95972 A59 1.88742 0.00020 -0.00006 0.00011 0.00004 1.88747 A60 1.81869 0.00020 0.00097 0.00040 0.00137 1.82006 A61 1.92451 -0.00026 0.00143 -0.00020 0.00123 1.92573 A62 1.90012 -0.00009 -0.00110 0.00092 -0.00010 1.90002 A63 1.89908 0.00003 -0.00055 -0.00002 -0.00051 1.89858 A64 1.84214 -0.00001 -0.00007 -0.00051 -0.00042 1.84172 A65 1.97456 -0.00012 -0.00147 -0.00032 -0.00179 1.97277 A66 1.96765 0.00003 0.00020 0.00027 0.00046 1.96811 A67 1.80569 0.00004 -0.00007 -0.00005 -0.00012 1.80557 A68 1.95792 0.00012 0.00001 0.00036 0.00037 1.95829 A69 1.87973 -0.00003 0.00103 -0.00020 0.00082 1.88056 A70 1.86606 -0.00005 0.00049 -0.00011 0.00038 1.86643 A71 1.88902 0.00011 0.00035 0.00003 0.00037 1.88939 A72 1.90932 -0.00003 -0.00026 -0.00001 -0.00027 1.90905 A73 1.88203 0.00003 0.00092 -0.00020 0.00072 1.88275 A74 2.02251 -0.00010 -0.00099 0.00024 -0.00074 2.02177 A75 1.88664 0.00003 0.00003 0.00005 0.00007 1.88672 A76 1.86978 -0.00003 0.00010 -0.00015 -0.00005 1.86973 A77 1.80340 -0.00003 -0.00063 0.00014 -0.00050 1.80290 A78 1.98391 0.00004 -0.00006 -0.00014 -0.00020 1.98371 A79 1.92203 -0.00019 -0.00167 -0.00046 -0.00213 1.91991 A80 1.91572 0.00006 -0.00091 0.00012 -0.00079 1.91493 A81 1.86296 0.00005 0.00170 -0.00025 0.00145 1.86441 A82 1.95252 0.00005 0.00045 0.00024 0.00069 1.95322 A83 1.88090 0.00008 0.00130 0.00003 0.00134 1.88224 A84 1.92735 -0.00004 -0.00080 0.00028 -0.00052 1.92684 A85 1.92733 0.00004 -0.00083 -0.00025 -0.00108 1.92625 A86 1.97709 -0.00007 0.00036 -0.00009 0.00027 1.97736 A87 1.90038 0.00004 0.00058 0.00016 0.00075 1.90112 A88 1.86373 0.00007 0.00021 -0.00011 0.00010 1.86382 A89 1.88117 -0.00005 -0.00020 0.00029 0.00010 1.88127 A90 1.91171 -0.00002 -0.00016 0.00001 -0.00015 1.91156 A91 1.88699 0.00004 0.00018 0.00012 0.00030 1.88729 A92 1.92567 -0.00005 -0.00073 0.00034 -0.00039 1.92528 A93 1.88792 0.00004 -0.00012 0.00015 0.00004 1.88796 A94 1.94773 -0.00001 0.00020 -0.00035 -0.00015 1.94758 A95 1.94676 -0.00005 0.00009 -0.00012 -0.00003 1.94672 A96 1.86822 0.00003 0.00035 -0.00012 0.00023 1.86844 A97 1.91656 -0.00016 -0.00089 -0.00002 -0.00091 1.91565 A98 1.92776 0.00006 -0.00059 -0.00010 -0.00069 1.92707 A99 1.85949 -0.00001 -0.00065 -0.00004 -0.00069 1.85880 A100 1.89503 -0.00015 -0.00129 -0.00020 -0.00149 1.89354 A101 1.84856 0.00017 0.00035 -0.00029 0.00006 1.84862 A102 1.90694 -0.00004 0.00029 0.00028 0.00057 1.90751 A103 2.01001 0.00007 0.00092 0.00030 0.00122 2.01124 A104 1.90579 0.00010 0.00039 0.00008 0.00047 1.90626 A105 1.89508 -0.00016 -0.00068 -0.00017 -0.00085 1.89423 A106 1.93032 0.00017 -0.00014 0.00014 -0.00000 1.93032 A107 1.86132 0.00003 0.00128 0.00079 0.00208 1.86340 A108 1.90117 -0.00012 -0.00118 -0.00048 -0.00166 1.89951 A109 1.95334 -0.00006 -0.00069 0.00004 -0.00066 1.95269 A110 1.89137 -0.00007 0.00049 -0.00029 0.00019 1.89157 A111 1.92592 0.00006 0.00022 -0.00021 0.00001 1.92593 A112 1.84735 0.00028 0.00103 0.00012 0.00115 1.84850 A113 1.89296 -0.00001 0.00010 -0.00016 -0.00006 1.89290 A114 1.88670 0.00005 -0.00014 0.00011 -0.00002 1.88668 A115 1.89815 -0.00001 0.00054 0.00006 0.00060 1.89875 A116 1.97214 -0.00005 0.00124 -0.00020 0.00105 1.97318 A117 1.91291 0.00016 -0.00064 0.00052 -0.00012 1.91279 A118 1.85389 -0.00002 -0.00083 0.00000 -0.00082 1.85307 A119 1.89450 -0.00003 0.00012 -0.00025 -0.00013 1.89437 A120 1.92975 -0.00005 -0.00045 -0.00016 -0.00061 1.92914 A121 1.90833 -0.00014 -0.00087 -0.00006 -0.00093 1.90739 A122 1.89265 -0.00006 -0.00017 -0.00029 -0.00046 1.89219 A123 1.91241 0.00009 0.00048 0.00018 0.00066 1.91306 A124 1.89052 0.00003 -0.00064 0.00023 -0.00040 1.89012 A125 1.97579 0.00009 0.00071 0.00004 0.00075 1.97654 A126 1.88224 -0.00001 0.00046 -0.00011 0.00035 1.88258 A127 1.85438 -0.00036 -0.00093 -0.00027 -0.00120 1.85318 A128 1.89154 0.00006 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0.00231 -0.01045 0.00787 D34 -1.54948 0.00018 -0.01177 0.00139 -0.01037 -1.55986 D35 2.65200 0.00022 -0.01153 0.00196 -0.00957 2.64243 D36 0.51415 0.00006 -0.01143 0.00134 -0.01010 0.50405 D37 -0.99626 0.00003 0.00170 -0.00113 0.00057 -0.99569 D38 1.12146 -0.00000 0.00167 -0.00111 0.00056 1.12202 D39 -3.12507 0.00003 0.00207 -0.00120 0.00087 -3.12420 D40 3.07818 0.00008 0.00174 -0.00087 0.00087 3.07905 D41 -1.08729 0.00005 0.00171 -0.00085 0.00087 -1.08643 D42 0.94936 0.00008 0.00211 -0.00093 0.00118 0.95054 D43 1.04360 0.00002 0.00130 -0.00100 0.00030 1.04390 D44 -3.12187 -0.00002 0.00127 -0.00098 0.00029 -3.12158 D45 -1.08521 0.00002 0.00166 -0.00107 0.00060 -1.08461 D46 0.83858 -0.00010 -0.00308 -0.00093 -0.00402 0.83456 D47 -1.13376 -0.00007 -0.00391 -0.00075 -0.00467 -1.13844 D48 3.01487 -0.00002 -0.00274 -0.00135 -0.00409 3.01078 D49 1.04253 0.00001 -0.00358 -0.00117 -0.00474 1.03779 D50 -1.21619 -0.00001 -0.00240 -0.00110 -0.00350 -1.21969 D51 3.09466 0.00002 -0.00324 -0.00092 -0.00416 3.09051 D52 -1.07049 -0.00001 -0.00249 0.00037 -0.00213 -1.07262 D53 1.19892 -0.00023 -0.00366 -0.00007 -0.00371 1.19522 D54 -3.07780 -0.00011 -0.00298 0.00065 -0.00233 -3.08013 D55 -0.93334 0.00004 -0.00033 0.00075 0.00042 -0.93292 D56 -3.11100 0.00009 0.00043 0.00052 0.00095 -3.11005 D57 1.10384 0.00007 0.00002 0.00040 0.00042 1.10426 D58 3.09085 -0.00005 0.00008 0.00179 0.00186 3.09271 D59 0.91319 0.00001 0.00084 0.00155 0.00240 0.91558 D60 -1.15516 -0.00002 0.00043 0.00143 0.00186 -1.15330 D61 1.14203 -0.00000 -0.00087 0.00159 0.00072 1.14275 D62 -1.03563 0.00005 -0.00011 0.00135 0.00126 -1.03437 D63 -3.10398 0.00002 -0.00052 0.00123 0.00072 -3.10325 D64 -2.52631 -0.00007 -0.01374 -0.00214 -0.01587 -2.54219 D65 -0.46380 -0.00003 -0.01307 -0.00250 -0.01557 -0.47937 D66 1.68413 -0.00000 -0.01413 -0.00235 -0.01649 1.66764 D67 1.43184 -0.00002 0.01017 0.00087 0.01104 1.44288 D68 -0.71537 0.00000 0.00957 0.00088 0.01045 -0.70492 D69 -2.80870 0.00004 0.00979 0.00098 0.01077 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-0.00013 -0.00258 -0.00320 -0.00583 1.07473 D89 -0.91889 -0.00008 -0.00198 -0.00307 -0.00501 -0.92389 D90 -1.08627 -0.00011 -0.00316 -0.00310 -0.00632 -1.09259 D91 -3.08572 -0.00006 -0.00255 -0.00298 -0.00550 -3.09122 D92 -3.11076 -0.00008 -0.00214 -0.00333 -0.00550 -3.11626 D93 1.17298 -0.00003 -0.00154 -0.00320 -0.00468 1.16830 D94 0.92253 0.00004 0.00666 0.00140 0.00807 0.93060 D95 -1.32235 -0.00005 0.00776 0.00095 0.00871 -1.31364 D96 2.95139 -0.00003 0.00713 0.00099 0.00812 2.95952 D97 1.22078 0.00004 -0.00223 0.00001 -0.00223 1.21856 D98 -2.84407 -0.00003 -0.00342 0.00033 -0.00308 -2.84716 D99 -0.81623 -0.00006 -0.00294 0.00004 -0.00289 -0.81913 D100 -2.90469 0.00027 -0.00119 0.00022 -0.00097 -2.90565 D101 -0.68636 0.00019 -0.00237 0.00055 -0.00183 -0.68818 D102 1.34148 0.00016 -0.00189 0.00026 -0.00164 1.33984 D103 -0.81228 0.00008 -0.00228 0.00031 -0.00197 -0.81425 D104 1.40605 0.00001 -0.00347 0.00063 -0.00283 1.40322 D105 -2.84929 -0.00003 -0.00299 0.00034 -0.00264 -2.85194 D106 2.47118 0.00004 0.00698 -0.00132 0.00566 2.47685 D107 0.35236 0.00007 0.00577 -0.00135 0.00441 0.35677 D108 -1.73366 0.00009 0.00701 -0.00161 0.00539 -1.72826 D109 0.99175 -0.00023 -0.00509 -0.00087 -0.00596 0.98579 D110 -1.10732 -0.00008 -0.00314 -0.00048 -0.00362 -1.11093 D111 3.12828 0.00002 -0.00522 -0.00050 -0.00573 3.12256 D112 -1.16870 0.00013 0.00542 0.00070 0.00612 -1.16258 D113 0.98833 0.00009 0.00425 0.00078 0.00503 0.99336 D114 3.07738 0.00010 0.00379 0.00104 0.00483 3.08221 D115 0.98569 -0.00006 0.00237 0.00039 0.00277 0.98846 D116 -3.14047 -0.00010 0.00120 0.00047 0.00168 -3.13879 D117 -1.05141 -0.00009 0.00074 0.00073 0.00147 -1.04994 D118 2.96388 0.00016 0.00422 0.00082 0.00505 2.96893 D119 -1.16227 0.00012 0.00305 0.00090 0.00396 -1.15832 D120 0.92678 0.00013 0.00259 0.00116 0.00375 0.93053 D121 -0.22775 -0.00006 0.00242 0.00046 0.00289 -0.22486 D122 1.86167 0.00000 0.00234 0.00008 0.00243 1.86410 D123 -2.28993 -0.00005 0.00280 0.00015 0.00295 -2.28698 D124 2.02214 -0.00002 0.00143 0.00087 0.00230 2.02444 D125 -2.17162 0.00004 0.00135 0.00049 0.00184 -2.16978 D126 -0.04005 -0.00000 0.00181 0.00055 0.00237 -0.03768 D127 -2.21228 -0.00004 0.00267 0.00081 0.00349 -2.20879 D128 -0.12285 0.00003 0.00260 0.00044 0.00303 -0.11982 D129 2.00872 -0.00002 0.00305 0.00050 0.00356 2.01228 D130 -1.03593 -0.00004 0.00020 0.00012 0.00032 -1.03561 D131 1.09847 -0.00006 0.00011 -0.00002 0.00009 1.09857 D132 3.13665 -0.00003 0.00005 0.00011 0.00017 3.13682 D133 2.99376 -0.00001 0.00206 0.00002 0.00208 2.99583 D134 -1.15502 -0.00002 0.00197 -0.00012 0.00185 -1.15318 D135 0.88315 0.00001 0.00191 0.00001 0.00192 0.88507 D136 0.93684 -0.00000 0.00050 0.00013 0.00063 0.93747 D137 3.07125 -0.00002 0.00041 -0.00001 0.00040 3.07165 D138 -1.17376 0.00001 0.00035 0.00012 0.00048 -1.17329 D139 -0.76903 -0.00009 -0.00417 -0.00115 -0.00533 -0.77436 D140 -2.92559 -0.00006 -0.00424 -0.00082 -0.00506 -2.93065 D141 1.30488 -0.00005 -0.00406 -0.00092 -0.00498 1.29989 D142 -2.92035 -0.00006 -0.00339 -0.00134 -0.00474 -2.92509 D143 1.20628 -0.00004 -0.00347 -0.00101 -0.00447 1.20181 D144 -0.84644 -0.00002 -0.00328 -0.00111 -0.00439 -0.85083 D145 1.26500 0.00002 -0.00289 -0.00135 -0.00424 1.26076 D146 -0.89155 0.00005 -0.00296 -0.00101 -0.00397 -0.89552 D147 -2.94427 0.00006 -0.00278 -0.00111 -0.00389 -2.94817 D148 2.85748 0.00005 0.00055 0.00089 0.00144 2.85891 D149 -1.37993 -0.00002 -0.00115 0.00077 -0.00037 -1.38030 D150 -1.28506 0.00010 0.00007 0.00110 0.00118 -1.28388 D151 0.76072 0.00003 -0.00162 0.00098 -0.00063 0.76008 D152 0.82188 0.00005 -0.00045 0.00121 0.00075 0.82263 D153 2.86765 -0.00002 -0.00214 0.00109 -0.00105 2.86660 D154 1.13065 -0.00004 0.00060 0.00003 0.00062 1.13128 D155 -2.98455 0.00007 0.00117 0.00010 0.00128 -2.98327 D156 -0.94631 -0.00005 0.00071 -0.00011 0.00060 -0.94572 D157 -0.95132 0.00010 -0.00093 -0.00017 -0.00110 -0.95242 D158 -3.07907 0.00006 -0.00080 -0.00081 -0.00161 -3.08067 D159 1.12559 0.00004 -0.00115 -0.00074 -0.00189 1.12369 D160 -3.08678 0.00013 0.00110 -0.00017 0.00093 -3.08584 D161 1.06866 0.00009 0.00123 -0.00080 0.00043 1.06909 D162 -1.00987 0.00007 0.00088 -0.00074 0.00014 -1.00973 D163 1.07456 0.00010 0.00094 -0.00070 0.00025 1.07480 D164 -1.05319 0.00006 0.00107 -0.00133 -0.00026 -1.05345 D165 -3.13172 0.00004 0.00072 -0.00127 -0.00055 -3.13227 D166 -2.94513 0.00010 0.00488 0.00025 0.00514 -2.93999 D167 -0.80607 -0.00007 0.00243 -0.00008 0.00234 -0.80373 D168 1.28880 0.00004 0.00383 0.00032 0.00415 1.29294 D169 1.08756 -0.00002 -0.00081 -0.00002 -0.00083 1.08673 D170 -3.07019 0.00003 -0.00149 -0.00046 -0.00195 -3.07215 D171 -1.03768 -0.00000 -0.00169 -0.00017 -0.00187 -1.03955 D172 3.03385 -0.00008 0.00277 -0.00209 0.00068 3.03453 D173 0.91301 -0.00004 0.00344 -0.00238 0.00106 0.91408 D174 -1.17574 -0.00003 0.00279 -0.00190 0.00090 -1.17484 D175 -1.01056 0.00010 0.00067 0.00009 0.00076 -1.00980 D176 -3.06450 0.00017 0.00059 0.00017 0.00076 -3.06375 D177 1.05805 0.00015 0.00077 0.00013 0.00089 1.05895 D178 -3.07919 -0.00006 0.00056 0.00041 0.00097 -3.07822 D179 1.15006 0.00001 0.00048 0.00049 0.00097 1.15102 D180 -1.01057 -0.00001 0.00066 0.00045 0.00110 -1.00947 D181 1.06713 0.00002 0.00049 0.00036 0.00085 1.06798 D182 -0.98681 0.00009 0.00041 0.00044 0.00084 -0.98597 D183 3.13574 0.00007 0.00059 0.00039 0.00098 3.13672 D184 1.01951 0.00011 0.00355 -0.00065 0.00290 1.02241 D185 3.07751 0.00003 0.00221 -0.00058 0.00164 3.07914 D186 -1.15533 0.00003 0.00293 -0.00078 0.00215 -1.15317 D187 3.11388 0.00008 0.00273 -0.00093 0.00181 3.11569 D188 -1.11130 0.00000 0.00139 -0.00085 0.00054 -1.11076 D189 0.93905 0.00000 0.00211 -0.00105 0.00105 0.94011 D190 -1.02670 0.00014 0.00336 -0.00074 0.00263 -1.02408 D191 1.03130 0.00006 0.00202 -0.00066 0.00136 1.03266 D192 3.08165 0.00006 0.00274 -0.00086 0.00188 3.08353 D193 0.95591 0.00009 0.00045 0.00021 0.00065 0.95657 D194 3.08348 0.00000 0.00175 0.00001 0.00176 3.08524 D195 -1.12426 -0.00008 0.00083 -0.00030 0.00053 -1.12373 D196 3.02862 0.00019 0.00151 0.00133 0.00284 3.03146 D197 -1.12700 0.00011 0.00281 0.00113 0.00394 -1.12306 D198 0.94845 0.00002 0.00190 0.00082 0.00271 0.95116 D199 -1.12692 0.00018 0.00168 0.00089 0.00257 -1.12435 D200 1.00065 0.00009 0.00297 0.00069 0.00367 1.00432 D201 3.07610 0.00001 0.00206 0.00038 0.00244 3.07854 D202 -3.12431 -0.00015 -0.01370 -0.00315 -0.01685 -3.14116 D203 1.04575 -0.00034 -0.01395 -0.00386 -0.01781 1.02795 D204 -1.06196 -0.00024 -0.01425 -0.00337 -0.01762 -1.07958 D205 -1.39176 -0.00025 0.00606 -0.00522 0.00084 -1.39092 D206 2.81172 -0.00019 0.00522 -0.00519 0.00004 2.81176 D207 0.75958 -0.00012 0.00579 -0.00480 0.00099 0.76056 D208 -1.38811 -0.00001 0.00115 0.00227 0.00342 -1.38469 D209 2.81216 0.00002 0.00312 0.00251 0.00564 2.81779 D210 2.83574 0.00013 0.00220 0.00253 0.00472 2.84046 D211 0.75282 0.00015 0.00417 0.00277 0.00694 0.75976 D212 0.74926 0.00007 0.00161 0.00249 0.00409 0.75335 D213 -1.33366 0.00009 0.00359 0.00273 0.00632 -1.32735 Item Value Threshold Converged? Maximum Force 0.000998 0.002500 YES RMS Force 0.000155 0.001667 YES Maximum Displacement 0.058181 0.010000 NO RMS Displacement 0.009224 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890693 1.450367 0.074106 2 6 0 -0.446776 0.696241 0.136434 3 8 0 1.871994 0.580930 -0.516097 4 6 0 0.861415 2.735775 -0.770206 5 6 0 -1.617364 1.643710 0.456385 6 8 0 -0.362025 -0.310737 1.133790 7 6 0 2.679225 -0.144681 0.350232 8 6 0 -0.294085 3.638109 -0.324977 9 7 0 2.127975 3.474163 -0.758671 10 8 0 -2.898962 0.978456 0.453745 11 6 0 -1.648520 2.924328 -0.408899 12 8 0 3.824266 0.687549 0.618266 13 6 0 3.110300 -1.461334 -0.341747 14 6 0 -3.345325 0.380215 -0.724643 15 7 0 -2.740786 3.841538 -0.070920 16 6 0 5.103463 0.098791 0.813522 17 6 0 4.318663 -1.160633 -1.244015 18 8 0 2.058689 -2.045330 -1.078080 19 8 0 -2.815380 -0.930599 -0.930771 20 6 0 -4.875346 0.272849 -0.661887 21 6 0 5.520417 -0.855421 -0.349153 22 6 0 5.247331 -0.565292 2.187831 23 7 0 4.496486 -2.257574 -2.200779 24 6 0 -3.084039 -1.837498 0.150245 25 6 0 -5.285850 -0.706228 0.436513 26 8 0 -5.436336 1.556816 -0.461634 27 8 0 6.532290 -0.309367 -1.190936 28 8 0 5.037401 0.423397 3.179085 29 6 0 -4.601616 -2.058603 0.234897 30 6 0 -2.259367 -3.088671 -0.138317 31 8 0 -6.706005 -0.815715 0.380016 32 8 0 -4.988610 -2.871316 1.348416 33 7 0 -0.839467 -2.724114 -0.226205 34 1 0 1.196511 1.707297 1.098616 35 1 0 -0.604771 0.246466 -0.851268 36 1 0 0.681848 2.433102 -1.812427 37 1 0 -1.509361 1.949326 1.505385 38 1 0 -0.458381 -1.199523 0.707129 39 1 0 2.147122 -0.342339 1.285975 40 1 0 -0.120476 3.968783 0.713001 41 1 0 -0.317041 4.540609 -0.942722 42 1 0 2.878440 2.806027 -0.938011 43 1 0 2.300138 3.812666 0.189910 44 1 0 -1.796092 2.638225 -1.460238 45 1 0 3.431153 -2.165052 0.449436 46 1 0 -3.039330 0.938334 -1.615253 47 1 0 -2.625195 4.150781 0.895853 48 1 0 -3.621776 3.324717 -0.089164 49 1 0 5.784141 0.957878 0.801127 50 1 0 4.089255 -0.260846 -1.824082 51 1 0 2.509920 -2.397714 -1.875565 52 1 0 -5.205588 -0.144337 -1.626744 53 1 0 5.873322 -1.811720 0.080567 54 1 0 4.531867 -1.397487 2.287302 55 1 0 6.261199 -0.999606 2.256301 56 1 0 5.104523 -1.957285 -2.959195 57 1 0 4.960582 -3.048751 -1.753054 58 1 0 -2.730934 -1.396580 1.088798 59 1 0 -4.972167 -0.300650 1.408744 60 1 0 -6.372239 1.407927 -0.245301 61 1 0 7.329879 -0.165151 -0.658361 62 1 0 5.031418 -0.013754 4.043681 63 1 0 -4.964024 -2.497243 -0.707775 64 1 0 -2.384401 -3.786248 0.697862 65 1 0 -2.639696 -3.580785 -1.049270 66 1 0 -6.957402 -1.438752 1.080897 67 1 0 -4.834263 -3.799351 1.117736 68 1 0 -0.621902 -2.316929 -1.132235 69 1 0 -0.223633 -3.524940 -0.115958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2197459 0.0666489 0.0576139 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4070.8737897579 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.93062289 A.U. after 10 cycles Convg = 0.3013D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000598452 RMS 0.000109731 Step number 80 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.71D+00 RLast= 7.33D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00145 0.00266 0.00277 0.00299 0.00369 Eigenvalues --- 0.00450 0.00524 0.00562 0.00624 0.00684 Eigenvalues --- 0.00708 0.00748 0.00833 0.00948 0.01004 Eigenvalues --- 0.01110 0.01219 0.01281 0.01329 0.01359 Eigenvalues --- 0.01553 0.01581 0.01705 0.02024 0.02178 Eigenvalues --- 0.02532 0.02889 0.03037 0.03234 0.03336 Eigenvalues --- 0.03409 0.03948 0.03975 0.04117 0.04191 Eigenvalues --- 0.04272 0.04291 0.04340 0.04448 0.04494 Eigenvalues --- 0.04588 0.04726 0.04773 0.04817 0.04823 Eigenvalues --- 0.04884 0.04954 0.05019 0.05091 0.05155 Eigenvalues --- 0.05161 0.05246 0.05348 0.05357 0.05439 Eigenvalues --- 0.05513 0.05587 0.05648 0.05725 0.05832 Eigenvalues --- 0.05937 0.05978 0.06050 0.06318 0.06526 Eigenvalues --- 0.06599 0.06630 0.06783 0.06825 0.06838 Eigenvalues --- 0.07025 0.07333 0.07390 0.07621 0.07863 Eigenvalues --- 0.08030 0.08215 0.08495 0.08984 0.09089 Eigenvalues --- 0.09326 0.09983 0.10453 0.10500 0.10801 Eigenvalues --- 0.11175 0.11448 0.11973 0.12802 0.13036 Eigenvalues --- 0.13561 0.13780 0.15004 0.15148 0.15625 Eigenvalues --- 0.15916 0.15949 0.16008 0.16024 0.16044 Eigenvalues --- 0.16103 0.16143 0.16172 0.16332 0.16338 Eigenvalues --- 0.16408 0.16508 0.16663 0.16820 0.16909 Eigenvalues --- 0.17399 0.17658 0.18311 0.18571 0.19243 Eigenvalues --- 0.19391 0.19639 0.19797 0.19886 0.20544 Eigenvalues --- 0.21012 0.21511 0.21978 0.22098 0.23105 Eigenvalues --- 0.25148 0.25629 0.26272 0.26520 0.26650 Eigenvalues --- 0.26934 0.27037 0.27285 0.27439 0.27578 Eigenvalues --- 0.27774 0.28173 0.28821 0.29147 0.29676 Eigenvalues --- 0.31661 0.32625 0.33102 0.33996 0.34100 Eigenvalues --- 0.34170 0.34204 0.34282 0.34317 0.34340 Eigenvalues --- 0.34368 0.34403 0.34421 0.34433 0.34462 Eigenvalues --- 0.34466 0.34575 0.34599 0.34678 0.34761 Eigenvalues --- 0.34820 0.35144 0.35315 0.35525 0.35876 Eigenvalues --- 0.36008 0.36245 0.36430 0.37005 0.38203 Eigenvalues --- 0.38413 0.39067 0.39612 0.40675 0.41112 Eigenvalues --- 0.41442 0.41627 0.41742 0.41983 0.42431 Eigenvalues --- 0.43014 0.43914 0.43950 0.43997 0.44066 Eigenvalues --- 0.44081 0.44136 0.44397 0.44773 0.47151 Eigenvalues --- 0.49586 0.49875 0.51390 0.51474 0.51545 Eigenvalues --- 0.51611 0.51802 0.52042 0.56466 0.85266 Eigenvalues --- 1.437181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.163 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.87920 -2.18724 -1.51472 1.85864 0.59226 DIIS coeff's: -0.63334 0.04122 -0.05237 -0.02127 0.13237 DIIS coeff's: 0.03523 -0.16855 -0.03585 0.00579 0.06863 Cosine: 0.865 > 0.500 Length: 1.837 GDIIS step was calculated using 15 of the last 80 vectors. Iteration 1 RMS(Cart)= 0.01285566 RMS(Int)= 0.00006876 Iteration 2 RMS(Cart)= 0.00013824 RMS(Int)= 0.00000823 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000823 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90392 -0.00041 0.00005 -0.00046 -0.00040 2.90352 R2 2.71701 0.00029 0.00047 0.00002 0.00049 2.71750 R3 2.90674 -0.00022 -0.00046 -0.00010 -0.00056 2.90618 R4 2.07798 -0.00001 0.00017 -0.00017 0.00000 2.07798 R5 2.90940 -0.00024 -0.00028 -0.00002 -0.00029 2.90912 R6 2.68308 -0.00022 -0.00046 -0.00003 -0.00049 2.68259 R7 2.07252 0.00021 0.00052 -0.00001 0.00052 2.07303 R8 2.62438 -0.00032 -0.00230 -0.00022 -0.00252 2.62186 R9 2.89542 0.00016 -0.00016 0.00027 0.00011 2.89554 R10 2.77058 0.00001 -0.00020 0.00016 -0.00003 2.77054 R11 2.07877 -0.00007 -0.00001 -0.00003 -0.00005 2.07872 R12 2.72872 0.00038 0.00032 0.00050 0.00082 2.72954 R13 2.92124 -0.00020 -0.00052 -0.00010 -0.00062 2.92062 R14 2.07480 -0.00009 -0.00004 -0.00021 -0.00025 2.07455 R15 1.87194 0.00047 0.00051 -0.00004 0.00047 1.87241 R16 2.72250 0.00031 0.00179 0.00019 0.00198 2.72448 R17 2.92647 0.00019 0.00123 0.00040 0.00163 2.92810 R18 2.06821 0.00006 -0.00003 0.00018 0.00015 2.06836 R19 2.89752 0.00024 0.00016 0.00041 0.00056 2.89808 R20 2.08460 0.00001 0.00016 -0.00016 -0.00001 2.08460 R21 2.06719 -0.00001 -0.00021 0.00013 -0.00008 2.06711 R22 1.92879 0.00005 0.00014 -0.00006 0.00008 1.92887 R23 1.93088 0.00002 -0.00002 -0.00003 -0.00004 1.93084 R24 2.63597 0.00027 0.00132 -0.00033 0.00099 2.63696 R25 2.76995 -0.00030 0.00033 -0.00044 -0.00010 2.76984 R26 2.07779 -0.00001 -0.00023 -0.00001 -0.00025 2.07755 R27 2.68654 -0.00019 -0.00028 -0.00013 -0.00041 2.68613 R28 2.90591 -0.00013 -0.00055 0.00009 -0.00045 2.90546 R29 2.66520 0.00020 0.00080 -0.00006 0.00074 2.66594 R30 2.09081 -0.00002 0.00027 -0.00018 0.00009 2.09090 R31 2.70010 -0.00030 -0.00145 -0.00016 -0.00161 2.69849 R32 2.90086 0.00007 -0.00012 0.00031 0.00019 2.90105 R33 2.06864 -0.00001 -0.00034 0.00002 -0.00032 2.06831 R34 1.93052 -0.00017 0.00015 -0.00019 -0.00004 1.93048 R35 1.93046 -0.00011 -0.00024 0.00034 0.00009 1.93056 R36 2.94954 -0.00003 -0.00023 0.00021 -0.00002 2.94952 R37 2.89716 -0.00016 -0.00040 -0.00011 -0.00050 2.89666 R38 2.07139 0.00001 0.00004 -0.00009 -0.00004 2.07135 R39 2.88958 -0.00008 -0.00024 -0.00001 -0.00025 2.88933 R40 2.77107 0.00009 0.00123 -0.00031 0.00092 2.77199 R41 2.06899 0.00002 0.00002 -0.00002 -0.00000 2.06899 R42 1.85517 0.00004 0.00020 -0.00004 0.00015 1.85533 R43 2.71440 0.00018 0.00050 0.00002 0.00052 2.71492 R44 2.88676 -0.00018 -0.00039 -0.00005 -0.00045 2.88631 R45 2.67474 0.00009 0.00072 -0.00025 0.00047 2.67521 R46 2.08218 0.00001 -0.00013 -0.00001 -0.00014 2.08204 R47 2.69288 0.00006 -0.00010 0.00022 0.00013 2.69301 R48 2.09044 0.00001 0.00007 0.00003 0.00010 2.09054 R49 2.67525 -0.00003 -0.00006 0.00005 -0.00001 2.67525 R50 2.08242 0.00009 0.00011 0.00003 0.00014 2.08256 R51 2.08834 0.00003 -0.00008 0.00008 -0.00000 2.08833 R52 1.92258 -0.00000 0.00012 -0.00000 0.00011 1.92269 R53 1.92882 -0.00000 0.00006 0.00009 0.00015 1.92897 R54 2.90249 -0.00005 -0.00025 -0.00031 -0.00056 2.90193 R55 2.88379 -0.00004 -0.00021 -0.00023 -0.00045 2.88334 R56 2.07007 -0.00004 -0.00007 -0.00009 -0.00016 2.06991 R57 2.88933 -0.00015 -0.00015 0.00017 0.00002 2.88935 R58 2.69379 -0.00017 -0.00069 -0.00003 -0.00073 2.69306 R59 2.07709 0.00004 0.00013 0.00008 0.00020 2.07729 R60 1.83691 -0.00004 -0.00014 -0.00008 -0.00022 1.83669 R61 1.83272 -0.00002 -0.00007 0.00003 -0.00003 1.83269 R62 1.83085 -0.00003 -0.00002 -0.00003 -0.00005 1.83080 R63 2.70580 0.00022 0.00096 0.00026 0.00122 2.70702 R64 2.08074 -0.00004 -0.00010 -0.00010 -0.00020 2.08054 R65 2.77522 -0.00014 -0.00019 -0.00008 -0.00027 2.77495 R66 2.07134 0.00000 -0.00007 0.00007 -0.00000 2.07133 R67 2.08441 0.00009 0.00015 0.00009 0.00024 2.08465 R68 1.83470 0.00014 0.00040 0.00012 0.00052 1.83522 R69 1.83049 -0.00007 -0.00008 -0.00008 -0.00016 1.83033 R70 1.92161 -0.00003 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2.47685 0.00001 0.00641 -0.00098 0.00542 2.48227 D107 0.35677 0.00004 0.00487 -0.00138 0.00349 0.36026 D108 -1.72826 0.00004 0.00589 -0.00154 0.00435 -1.72392 D109 0.98579 -0.00013 -0.00588 0.00007 -0.00581 0.97998 D110 -1.11093 -0.00007 -0.00444 0.00036 -0.00407 -1.11501 D111 3.12256 0.00002 -0.00527 -0.00007 -0.00535 3.11721 D112 -1.16258 0.00001 0.00728 -0.00200 0.00528 -1.15730 D113 0.99336 -0.00003 0.00644 -0.00232 0.00411 0.99747 D114 3.08221 0.00002 0.00676 -0.00244 0.00432 3.08653 D115 0.98846 -0.00004 0.00483 -0.00193 0.00290 0.99135 D116 -3.13879 -0.00007 0.00399 -0.00226 0.00173 -3.13706 D117 -1.04994 -0.00002 0.00432 -0.00237 0.00194 -1.04800 D118 2.96893 0.00009 0.00633 -0.00153 0.00479 2.97372 D119 -1.15832 0.00005 0.00549 -0.00186 0.00363 -1.15469 D120 0.93053 0.00010 0.00581 -0.00198 0.00384 0.93437 D121 -0.22486 -0.00006 0.00372 -0.00161 0.00212 -0.22274 D122 1.86410 0.00001 0.00346 -0.00182 0.00164 1.86574 D123 -2.28698 -0.00003 0.00421 -0.00191 0.00230 -2.28468 D124 2.02444 -0.00004 0.00283 -0.00128 0.00155 2.02600 D125 -2.16978 0.00003 0.00257 -0.00150 0.00107 -2.16871 D126 -0.03768 -0.00001 0.00333 -0.00159 0.00174 -0.03594 D127 -2.20879 -0.00005 0.00433 -0.00169 0.00264 -2.20614 D128 -0.11982 0.00002 0.00407 -0.00191 0.00216 -0.11766 D129 2.01228 -0.00002 0.00482 -0.00200 0.00283 2.01511 D130 -1.03561 -0.00004 -0.00214 0.00086 -0.00129 -1.03690 D131 1.09857 -0.00004 -0.00192 0.00062 -0.00131 1.09725 D132 3.13682 -0.00003 -0.00229 0.00088 -0.00142 3.13540 D133 2.99583 -0.00002 0.00023 0.00094 0.00118 2.99702 D134 -1.15318 -0.00003 0.00045 0.00071 0.00116 -1.15201 D135 0.88507 -0.00001 0.00009 0.00096 0.00106 0.88613 D136 0.93747 0.00001 -0.00088 0.00121 0.00033 0.93780 D137 3.07165 0.00001 -0.00067 0.00097 0.00031 3.07195 D138 -1.17329 0.00002 -0.00103 0.00123 0.00020 -1.17309 D139 -0.77436 -0.00007 -0.00746 0.00051 -0.00695 -0.78132 D140 -2.93065 -0.00004 -0.00708 0.00073 -0.00635 -2.93699 D141 1.29989 -0.00004 -0.00722 0.00075 -0.00647 1.29343 D142 -2.92509 -0.00004 -0.00706 0.00048 -0.00659 -2.93168 D143 1.20181 -0.00002 -0.00668 0.00070 -0.00598 1.19583 D144 -0.85083 -0.00001 -0.00682 0.00072 -0.00610 -0.85694 D145 1.26076 0.00001 -0.00651 0.00064 -0.00587 1.25489 D146 -0.89552 0.00003 -0.00613 0.00086 -0.00526 -0.90079 D147 -2.94817 0.00004 -0.00627 0.00089 -0.00539 -2.95355 D148 2.85891 0.00004 0.00193 0.00293 0.00486 2.86377 D149 -1.38030 0.00000 -0.00037 0.00304 0.00267 -1.37763 D150 -1.28388 0.00006 0.00186 0.00304 0.00491 -1.27898 D151 0.76008 0.00003 -0.00044 0.00315 0.00272 0.76280 D152 0.82263 0.00004 0.00149 0.00272 0.00420 0.82683 D153 2.86660 0.00001 -0.00081 0.00283 0.00201 2.86861 D154 1.13128 -0.00003 -0.00023 0.00082 0.00059 1.13187 D155 -2.98327 0.00006 0.00159 0.00065 0.00224 -2.98104 D156 -0.94572 -0.00004 0.00028 0.00066 0.00094 -0.94477 D157 -0.95242 0.00009 -0.00221 0.00185 -0.00036 -0.95278 D158 -3.08067 0.00006 -0.00195 0.00141 -0.00054 -3.08121 D159 1.12369 0.00005 -0.00286 0.00186 -0.00100 1.12269 D160 -3.08584 0.00007 -0.00076 0.00244 0.00168 -3.08416 D161 1.06909 0.00004 -0.00050 0.00201 0.00150 1.07059 D162 -1.00973 0.00003 -0.00141 0.00245 0.00104 -1.00869 D163 1.07480 0.00006 -0.00194 0.00247 0.00053 1.07534 D164 -1.05345 0.00003 -0.00168 0.00204 0.00035 -1.05310 D165 -3.13227 0.00001 -0.00259 0.00248 -0.00011 -3.13238 D166 -2.93999 0.00008 0.00308 0.00110 0.00418 -2.93582 D167 -0.80373 -0.00005 0.00016 0.00098 0.00114 -0.80259 D168 1.29294 0.00000 0.00215 0.00100 0.00315 1.29609 D169 1.08673 -0.00001 -0.00005 0.00036 0.00032 1.08705 D170 -3.07215 0.00004 -0.00166 0.00007 -0.00160 -3.07375 D171 -1.03955 0.00000 -0.00148 0.00030 -0.00118 -1.04073 D172 3.03453 -0.00006 -0.00513 -0.00202 -0.00715 3.02738 D173 0.91408 -0.00004 -0.00491 -0.00208 -0.00699 0.90708 D174 -1.17484 -0.00004 -0.00479 -0.00209 -0.00688 -1.18172 D175 -1.00980 0.00007 0.00202 -0.00064 0.00138 -1.00842 D176 -3.06375 0.00013 0.00180 -0.00029 0.00151 -3.06223 D177 1.05895 0.00011 0.00284 -0.00025 0.00259 1.06154 D178 -3.07822 -0.00005 0.00123 -0.00037 0.00087 -3.07735 D179 1.15102 0.00001 0.00102 -0.00002 0.00100 1.15202 D180 -1.00947 -0.00001 0.00206 0.00002 0.00208 -1.00739 D181 1.06798 -0.00001 0.00202 -0.00135 0.00067 1.06864 D182 -0.98597 0.00005 0.00180 -0.00100 0.00080 -0.98517 D183 3.13672 0.00003 0.00285 -0.00096 0.00188 3.13860 D184 1.02241 0.00002 0.00304 -0.00011 0.00294 1.02535 D185 3.07914 0.00001 0.00287 -0.00037 0.00251 3.08165 D186 -1.15317 -0.00000 0.00283 -0.00031 0.00252 -1.15065 D187 3.11569 0.00001 0.00308 -0.00066 0.00242 3.11811 D188 -1.11076 0.00001 0.00291 -0.00092 0.00199 -1.10877 D189 0.94011 -0.00001 0.00287 -0.00086 0.00200 0.94211 D190 -1.02408 0.00008 0.00295 0.00054 0.00349 -1.02058 D191 1.03266 0.00007 0.00278 0.00028 0.00306 1.03572 D192 3.08353 0.00006 0.00274 0.00034 0.00308 3.08660 D193 0.95657 0.00006 0.00028 -0.00031 -0.00004 0.95653 D194 3.08524 0.00000 0.00020 -0.00021 -0.00001 3.08522 D195 -1.12373 -0.00005 -0.00093 -0.00058 -0.00151 -1.12524 D196 3.03146 0.00010 0.00216 0.00028 0.00244 3.03391 D197 -1.12306 0.00004 0.00208 0.00038 0.00247 -1.12059 D198 0.95116 -0.00002 0.00096 0.00001 0.00097 0.95213 D199 -1.12435 0.00010 0.00172 0.00003 0.00175 -1.12260 D200 1.00432 0.00004 0.00164 0.00013 0.00177 1.00609 D201 3.07854 -0.00001 0.00051 -0.00024 0.00028 3.07881 D202 -3.14116 -0.00009 -0.02020 -0.00185 -0.02205 3.11998 D203 1.02795 -0.00024 -0.02074 -0.00266 -0.02340 1.00455 D204 -1.07958 -0.00016 -0.02018 -0.00253 -0.02271 -1.10230 D205 -1.39092 -0.00022 -0.01930 -0.00568 -0.02498 -1.41590 D206 2.81176 -0.00020 -0.02023 -0.00560 -0.02583 2.78593 D207 0.76056 -0.00015 -0.01959 -0.00554 -0.02513 0.73543 D208 -1.38469 0.00001 0.00252 0.00257 0.00508 -1.37961 D209 2.81779 0.00000 0.00383 0.00324 0.00707 2.82487 D210 2.84046 0.00009 0.00362 0.00293 0.00655 2.84701 D211 0.75976 0.00009 0.00493 0.00360 0.00854 0.76830 D212 0.75335 0.00006 0.00295 0.00285 0.00580 0.75915 D213 -1.32735 0.00006 0.00426 0.00353 0.00779 -1.31956 Item Value Threshold Converged? Maximum Force 0.000598 0.002500 YES RMS Force 0.000110 0.001667 YES Maximum Displacement 0.077959 0.010000 NO RMS Displacement 0.012872 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889107 1.455224 0.067588 2 6 0 -0.446274 0.698271 0.135010 3 8 0 1.870216 0.585844 -0.523642 4 6 0 0.854422 2.738095 -0.779833 5 6 0 -1.619365 1.642025 0.456037 6 8 0 -0.354337 -0.306663 1.133421 7 6 0 2.681550 -0.134629 0.341004 8 6 0 -0.301560 3.638699 -0.332158 9 7 0 2.119799 3.478548 -0.775427 10 8 0 -2.898079 0.970318 0.451929 11 6 0 -1.655177 2.921990 -0.409446 12 8 0 3.830112 0.698863 0.595334 13 6 0 3.109417 -1.457187 -0.343595 14 6 0 -3.344410 0.374068 -0.728098 15 7 0 -2.747067 3.838856 -0.069563 16 6 0 5.102502 0.104272 0.814349 17 6 0 4.327992 -1.169573 -1.235934 18 8 0 2.060519 -2.037770 -1.087214 19 8 0 -2.815276 -0.936302 -0.933209 20 6 0 -4.874590 0.267558 -0.665239 21 6 0 5.523728 -0.867314 -0.332274 22 6 0 5.225661 -0.543753 2.198006 23 7 0 4.507808 -2.273926 -2.184509 24 6 0 -3.080125 -1.840512 0.151360 25 6 0 -5.282113 -0.707841 0.437207 26 8 0 -5.434262 1.552856 -0.468102 27 8 0 6.550243 -0.340677 -1.168799 28 8 0 5.011930 0.458463 3.174751 29 6 0 -4.597344 -2.060562 0.239696 30 6 0 -2.254268 -3.091170 -0.134788 31 8 0 -6.701831 -0.820798 0.386526 32 8 0 -4.982530 -2.868894 1.357854 33 7 0 -0.835161 -2.724078 -0.222549 34 1 0 1.197778 1.714830 1.090568 35 1 0 -0.606036 0.247920 -0.852448 36 1 0 0.671230 2.432302 -1.820484 37 1 0 -1.513653 1.946671 1.505415 38 1 0 -0.451012 -1.196889 0.709267 39 1 0 2.156924 -0.325661 1.282420 40 1 0 -0.125006 3.972077 0.704454 41 1 0 -0.329661 4.539853 -0.951574 42 1 0 2.871000 2.810440 -0.952023 43 1 0 2.293204 3.823789 0.170472 44 1 0 -1.806831 2.635125 -1.459860 45 1 0 3.417688 -2.160228 0.453240 46 1 0 -3.037761 0.932923 -1.617810 47 1 0 -2.637962 4.135260 0.901951 48 1 0 -3.629166 3.324419 -0.100207 49 1 0 5.789793 0.957992 0.798552 50 1 0 4.110532 -0.271892 -1.823811 51 1 0 2.517576 -2.400114 -1.876982 52 1 0 -5.206164 -0.151920 -1.628562 53 1 0 5.862352 -1.822506 0.111306 54 1 0 4.502717 -1.369347 2.299225 55 1 0 6.235294 -0.984850 2.283555 56 1 0 5.128709 -1.982453 -2.935989 57 1 0 4.960338 -3.065878 -1.726260 58 1 0 -2.724516 -1.396663 1.087484 59 1 0 -4.965651 -0.297267 1.406558 60 1 0 -6.369511 1.406834 -0.247541 61 1 0 7.343115 -0.197898 -0.628877 62 1 0 4.986293 0.031256 4.043916 63 1 0 -4.962100 -2.503919 -0.699732 64 1 0 -2.379259 -3.786528 0.703242 65 1 0 -2.633427 -3.586177 -1.044814 66 1 0 -6.945111 -1.457772 1.078061 67 1 0 -4.850284 -3.799033 1.122321 68 1 0 -0.619353 -2.313530 -1.127591 69 1 0 -0.218314 -3.524856 -0.117247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2196193 0.0666933 0.0576265 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4071.0637550662 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.93066908 A.U. after 10 cycles Convg = 0.4829D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000342610 RMS 0.000060396 Step number 81 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.28D+01 RLast= 1.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00137 0.00269 0.00272 0.00301 0.00362 Eigenvalues --- 0.00474 0.00523 0.00542 0.00610 0.00670 Eigenvalues --- 0.00709 0.00747 0.00830 0.00860 0.01005 Eigenvalues --- 0.01089 0.01212 0.01283 0.01328 0.01351 Eigenvalues --- 0.01500 0.01608 0.01711 0.01964 0.02143 Eigenvalues --- 0.02559 0.02902 0.03035 0.03155 0.03366 Eigenvalues --- 0.03434 0.03910 0.03984 0.04099 0.04188 Eigenvalues --- 0.04280 0.04291 0.04337 0.04431 0.04464 Eigenvalues --- 0.04583 0.04709 0.04768 0.04801 0.04826 Eigenvalues --- 0.04893 0.04938 0.05014 0.05090 0.05141 Eigenvalues --- 0.05176 0.05244 0.05289 0.05366 0.05445 Eigenvalues --- 0.05492 0.05585 0.05685 0.05727 0.05833 Eigenvalues --- 0.05937 0.05986 0.06050 0.06277 0.06566 Eigenvalues --- 0.06574 0.06631 0.06770 0.06819 0.06830 Eigenvalues --- 0.07057 0.07298 0.07368 0.07623 0.07633 Eigenvalues --- 0.08047 0.08210 0.08482 0.08954 0.09057 Eigenvalues --- 0.09235 0.09975 0.10389 0.10518 0.10815 Eigenvalues --- 0.11112 0.11186 0.12122 0.12771 0.13024 Eigenvalues --- 0.13457 0.13742 0.14942 0.15244 0.15616 Eigenvalues --- 0.15908 0.15947 0.15994 0.16023 0.16044 Eigenvalues --- 0.16083 0.16099 0.16146 0.16308 0.16376 Eigenvalues --- 0.16448 0.16533 0.16588 0.16710 0.16913 Eigenvalues --- 0.17376 0.17621 0.18300 0.18556 0.18980 Eigenvalues --- 0.19394 0.19610 0.19798 0.20008 0.20504 Eigenvalues --- 0.21022 0.21626 0.21965 0.22128 0.22888 Eigenvalues --- 0.25088 0.25653 0.26220 0.26374 0.26554 Eigenvalues --- 0.26904 0.26945 0.27283 0.27315 0.27456 Eigenvalues --- 0.27756 0.28103 0.28817 0.29102 0.29729 Eigenvalues --- 0.31043 0.32539 0.33092 0.33973 0.34167 Eigenvalues --- 0.34196 0.34230 0.34292 0.34322 0.34356 Eigenvalues --- 0.34368 0.34414 0.34416 0.34436 0.34457 Eigenvalues --- 0.34485 0.34575 0.34600 0.34666 0.34774 Eigenvalues --- 0.34790 0.35130 0.35363 0.35418 0.35672 Eigenvalues --- 0.36002 0.36276 0.36445 0.36852 0.37889 Eigenvalues --- 0.38232 0.39003 0.39535 0.39682 0.40915 Eigenvalues --- 0.41170 0.41599 0.41794 0.42090 0.42626 Eigenvalues --- 0.42951 0.43762 0.43920 0.43993 0.44065 Eigenvalues --- 0.44074 0.44130 0.44279 0.44642 0.47742 Eigenvalues --- 0.48011 0.50493 0.51393 0.51473 0.51539 Eigenvalues --- 0.51633 0.51663 0.52042 0.54674 0.85616 Eigenvalues --- 1.429721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.74484 -0.51557 -1.91967 1.63688 1.00266 DIIS coeff's: -0.92596 -0.34822 0.25559 0.06262 -0.02896 DIIS coeff's: 0.03580 Cosine: 0.822 > 0.500 Length: 1.898 GDIIS step was calculated using 11 of the last 81 vectors. Iteration 1 RMS(Cart)= 0.00778981 RMS(Int)= 0.00004582 Iteration 2 RMS(Cart)= 0.00005334 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90352 -0.00034 -0.00058 -0.00040 -0.00098 2.90255 R2 2.71750 0.00020 0.00105 0.00013 0.00119 2.71868 R3 2.90618 -0.00008 -0.00036 0.00006 -0.00030 2.90588 R4 2.07798 -0.00003 -0.00019 -0.00002 -0.00021 2.07776 R5 2.90912 -0.00022 -0.00081 0.00004 -0.00077 2.90835 R6 2.68259 -0.00004 -0.00030 0.00024 -0.00005 2.68254 R7 2.07303 0.00008 0.00022 -0.00001 0.00021 2.07324 R8 2.62186 -0.00001 -0.00145 0.00047 -0.00099 2.62087 R9 2.89554 0.00013 0.00028 0.00015 0.00043 2.89596 R10 2.77054 -0.00000 -0.00010 0.00014 0.00003 2.77057 R11 2.07872 -0.00003 0.00000 -0.00007 -0.00007 2.07865 R12 2.72954 0.00009 0.00094 -0.00015 0.00079 2.73033 R13 2.92062 -0.00020 -0.00112 0.00008 -0.00104 2.91958 R14 2.07455 -0.00003 -0.00011 -0.00002 -0.00013 2.07442 R15 1.87241 0.00022 0.00072 -0.00009 0.00063 1.87304 R16 2.72448 0.00005 0.00179 -0.00043 0.00138 2.72585 R17 2.92810 0.00017 0.00086 0.00012 0.00098 2.92909 R18 2.06836 0.00003 0.00005 0.00002 0.00007 2.06843 R19 2.89808 0.00020 0.00094 -0.00018 0.00076 2.89885 R20 2.08460 0.00001 0.00006 -0.00005 0.00001 2.08461 R21 2.06711 -0.00001 -0.00002 0.00003 0.00001 2.06712 R22 1.92887 0.00003 0.00006 0.00001 0.00007 1.92894 R23 1.93084 0.00002 0.00004 0.00001 0.00006 1.93089 R24 2.63696 -0.00000 0.00008 0.00013 0.00022 2.63717 R25 2.76984 -0.00015 -0.00089 0.00052 -0.00037 2.76947 R26 2.07755 0.00003 0.00002 0.00004 0.00006 2.07761 R27 2.68613 -0.00012 -0.00062 0.00013 -0.00049 2.68564 R28 2.90546 -0.00010 -0.00013 -0.00027 -0.00040 2.90506 R29 2.66594 0.00003 0.00041 -0.00013 0.00028 2.66622 R30 2.09090 0.00000 0.00003 -0.00005 -0.00002 2.09088 R31 2.69849 0.00004 -0.00027 -0.00007 -0.00034 2.69814 R32 2.90105 0.00009 0.00037 0.00022 0.00059 2.90164 R33 2.06831 0.00006 0.00006 0.00002 0.00008 2.06840 R34 1.93048 -0.00011 -0.00027 0.00001 -0.00027 1.93021 R35 1.93056 -0.00011 -0.00047 0.00021 -0.00026 1.93030 R36 2.94952 0.00002 0.00035 0.00000 0.00035 2.94987 R37 2.89666 -0.00007 -0.00024 -0.00006 -0.00030 2.89636 R38 2.07135 0.00001 0.00005 0.00000 0.00005 2.07140 R39 2.88933 -0.00007 -0.00031 -0.00000 -0.00031 2.88902 R40 2.77199 -0.00008 0.00013 -0.00022 -0.00009 2.77190 R41 2.06899 0.00001 0.00008 -0.00006 0.00003 2.06901 R42 1.85533 -0.00003 -0.00005 0.00001 -0.00003 1.85530 R43 2.71492 0.00013 0.00096 -0.00014 0.00082 2.71573 R44 2.88631 -0.00005 0.00002 -0.00021 -0.00019 2.88613 R45 2.67521 0.00000 -0.00043 0.00018 -0.00026 2.67495 R46 2.08204 0.00002 0.00012 0.00005 0.00016 2.08221 R47 2.69301 0.00001 0.00002 0.00004 0.00006 2.69307 R48 2.09054 -0.00000 0.00007 -0.00005 0.00002 2.09055 R49 2.67525 -0.00000 0.00003 0.00007 0.00009 2.67534 R50 2.08256 0.00003 0.00010 -0.00007 0.00003 2.08259 R51 2.08833 0.00002 0.00002 0.00002 0.00004 2.08838 R52 1.92269 -0.00001 0.00006 -0.00003 0.00003 1.92273 R53 1.92897 -0.00001 0.00003 0.00002 0.00005 1.92902 R54 2.90193 -0.00005 -0.00087 -0.00002 -0.00089 2.90104 R55 2.88334 0.00002 -0.00010 -0.00002 -0.00012 2.88323 R56 2.06991 -0.00003 -0.00019 0.00005 -0.00015 2.06976 R57 2.88935 0.00003 -0.00004 0.00009 0.00005 2.88940 R58 2.69306 -0.00003 -0.00002 -0.00010 -0.00012 2.69294 R59 2.07729 0.00001 0.00008 0.00006 0.00014 2.07743 R60 1.83669 0.00001 -0.00008 0.00006 -0.00002 1.83668 R61 1.83269 -0.00002 -0.00004 0.00000 -0.00004 1.83265 R62 1.83080 -0.00001 -0.00004 -0.00000 -0.00005 1.83076 R63 2.70702 0.00015 0.00118 0.00011 0.00129 2.70832 R64 2.08054 -0.00004 -0.00029 -0.00002 -0.00031 2.08023 R65 2.77495 0.00000 0.00006 -0.00020 -0.00015 2.77481 R66 2.07133 -0.00000 -0.00014 0.00006 -0.00008 2.07126 R67 2.08465 0.00003 0.00007 0.00010 0.00017 2.08483 R68 1.83522 0.00005 0.00022 0.00003 0.00025 1.83547 R69 1.83033 -0.00004 -0.00018 -0.00002 -0.00020 1.83013 R70 1.92179 -0.00004 -0.00016 0.00016 0.00001 1.92180 R71 1.92050 -0.00007 -0.00012 0.00002 -0.00010 1.92040 A1 1.88932 0.00007 -0.00080 -0.00011 -0.00091 1.88841 A2 1.99933 -0.00006 -0.00082 0.00011 -0.00070 1.99863 A3 1.89595 0.00003 0.00117 0.00015 0.00132 1.89727 A4 1.86832 -0.00002 0.00041 -0.00001 0.00040 1.86871 A5 1.91102 -0.00001 -0.00033 0.00011 -0.00022 1.91080 A6 1.89866 -0.00000 0.00033 -0.00024 0.00009 1.89874 A7 1.94918 0.00017 0.00107 0.00035 0.00142 1.95060 A8 1.90004 -0.00011 0.00070 0.00002 0.00072 1.90077 A9 1.86432 -0.00007 -0.00064 -0.00031 -0.00096 1.86336 A10 1.91418 -0.00007 -0.00045 0.00003 -0.00043 1.91375 A11 1.90542 -0.00004 -0.00134 -0.00013 -0.00147 1.90394 A12 1.93040 0.00014 0.00069 0.00005 0.00074 1.93113 A13 2.04506 -0.00016 -0.00088 -0.00016 -0.00104 2.04402 A14 1.92445 -0.00002 -0.00060 0.00033 -0.00027 1.92418 A15 1.98251 -0.00007 0.00030 -0.00026 0.00003 1.98254 A16 1.86832 0.00004 0.00024 -0.00010 0.00015 1.86847 A17 1.93201 0.00009 0.00024 0.00008 0.00032 1.93233 A18 1.89036 -0.00002 -0.00005 -0.00014 -0.00019 1.89018 A19 1.86187 -0.00002 -0.00012 0.00007 -0.00005 1.86181 A20 1.97026 -0.00014 -0.00181 -0.00071 -0.00252 1.96774 A21 1.99171 0.00004 -0.00002 -0.00020 -0.00022 1.99149 A22 1.87138 0.00000 0.00076 0.00077 0.00152 1.87291 A23 1.94231 0.00003 0.00085 -0.00020 0.00065 1.94296 A24 1.78955 0.00001 -0.00081 0.00020 -0.00061 1.78895 A25 1.88357 0.00006 0.00111 0.00029 0.00140 1.88497 A26 1.90566 -0.00027 -0.00139 -0.00027 -0.00166 1.90400 A27 1.85000 -0.00004 -0.00038 0.00023 -0.00015 1.84985 A28 1.90643 0.00008 0.00104 0.00002 0.00104 1.90747 A29 1.92449 -0.00004 0.00070 0.00004 0.00075 1.92523 A30 1.92987 -0.00004 -0.00097 -0.00004 -0.00097 1.92890 A31 1.90818 -0.00004 -0.00046 -0.00034 -0.00080 1.90738 A32 1.94271 0.00007 0.00005 0.00009 0.00013 1.94284 A33 1.95680 -0.00003 0.00017 -0.00025 -0.00008 1.95672 A34 1.90862 -0.00000 0.00013 0.00001 0.00014 1.90876 A35 1.91575 0.00002 -0.00003 0.00012 0.00008 1.91583 A36 1.90695 0.00003 0.00001 0.00018 0.00020 1.90715 A37 1.91112 -0.00001 -0.00016 -0.00016 -0.00033 1.91079 A38 1.86216 -0.00001 -0.00014 0.00013 -0.00001 1.86215 A39 1.87978 -0.00005 -0.00011 -0.00014 -0.00026 1.87953 A40 1.89643 0.00001 -0.00016 0.00022 0.00005 1.89648 A41 1.83013 0.00000 -0.00016 -0.00002 -0.00018 1.82994 A42 2.07633 0.00009 0.00094 0.00005 0.00100 2.07733 A43 1.91597 -0.00013 -0.00002 -0.00058 -0.00060 1.91537 A44 1.98828 -0.00004 -0.00038 0.00046 0.00008 1.98835 A45 1.89879 0.00003 -0.00035 -0.00006 -0.00042 1.89838 A46 1.93210 0.00020 0.00107 0.00016 0.00123 1.93333 A47 1.86696 0.00000 -0.00021 -0.00011 -0.00032 1.86664 A48 1.85669 -0.00006 -0.00013 0.00012 -0.00001 1.85668 A49 2.09263 0.00002 -0.00220 0.00049 -0.00166 2.09097 A50 1.89190 -0.00003 0.00024 -0.00000 0.00026 1.89216 A51 1.95935 0.00009 0.00057 0.00009 0.00065 1.96000 A52 1.87663 -0.00002 -0.00084 0.00014 -0.00070 1.87593 A53 1.93942 -0.00007 0.00005 -0.00007 -0.00003 1.93940 A54 1.89232 0.00004 0.00020 0.00003 0.00023 1.89255 A55 1.90208 -0.00001 -0.00026 -0.00018 -0.00044 1.90165 A56 1.97691 0.00002 -0.00022 0.00012 -0.00010 1.97681 A57 1.89003 -0.00003 0.00002 -0.00011 -0.00009 1.88994 A58 1.96019 -0.00001 -0.00013 0.00024 0.00011 1.96030 A59 1.88763 0.00006 0.00024 0.00013 0.00038 1.88801 A60 1.82138 0.00007 0.00062 -0.00009 0.00053 1.82191 A61 1.92620 -0.00010 -0.00054 -0.00031 -0.00084 1.92536 A62 1.89912 -0.00000 0.00060 -0.00022 0.00038 1.89950 A63 1.89786 0.00011 0.00054 0.00010 0.00064 1.89851 A64 1.84092 -0.00005 0.00026 -0.00055 -0.00029 1.84063 A65 1.97010 -0.00003 -0.00145 0.00024 -0.00120 1.96890 A66 1.96909 0.00001 0.00062 0.00007 0.00068 1.96977 A67 1.80622 0.00002 0.00066 -0.00002 0.00064 1.80686 A68 1.95874 0.00003 0.00055 -0.00011 0.00044 1.95918 A69 1.88076 -0.00002 -0.00052 0.00012 -0.00040 1.88036 A70 1.86701 -0.00001 0.00017 -0.00033 -0.00016 1.86686 A71 1.88998 0.00000 0.00025 -0.00030 -0.00005 1.88993 A72 1.90883 -0.00003 -0.00010 0.00003 -0.00007 1.90876 A73 1.88345 0.00001 -0.00017 0.00039 0.00022 1.88367 A74 2.02101 0.00002 0.00020 0.00014 0.00033 2.02134 A75 1.88661 0.00000 -0.00003 -0.00019 -0.00021 1.88640 A76 1.86962 -0.00001 -0.00018 -0.00004 -0.00022 1.86941 A77 1.80264 0.00006 -0.00000 0.00056 0.00056 1.80320 A78 1.98318 -0.00001 -0.00027 0.00011 -0.00016 1.98303 A79 1.91751 -0.00009 -0.00069 -0.00006 -0.00074 1.91677 A80 1.91428 0.00009 0.00048 -0.00007 0.00041 1.91469 A81 1.86563 -0.00000 -0.00059 0.00051 -0.00008 1.86555 A82 1.95391 0.00000 0.00052 -0.00054 -0.00002 1.95389 A83 1.88353 -0.00000 -0.00020 0.00029 0.00009 1.88361 A84 1.92671 -0.00000 0.00040 -0.00008 0.00033 1.92704 A85 1.92430 0.00004 -0.00107 0.00039 -0.00066 1.92363 A86 1.97750 -0.00003 -0.00014 -0.00007 -0.00022 1.97729 A87 1.90236 0.00000 0.00065 -0.00006 0.00058 1.90294 A88 1.86445 0.00000 0.00020 -0.00026 -0.00006 1.86439 A89 1.88145 -0.00002 0.00040 -0.00007 0.00033 1.88177 A90 1.91131 0.00001 -0.00001 0.00006 0.00004 1.91135 A91 1.88744 -0.00003 -0.00001 -0.00011 -0.00012 1.88732 A92 1.92507 0.00003 0.00037 0.00010 0.00048 1.92555 A93 1.88812 0.00001 0.00030 -0.00027 0.00003 1.88815 A94 1.94759 -0.00000 -0.00030 0.00028 -0.00002 1.94757 A95 1.94668 0.00000 -0.00007 -0.00010 -0.00017 1.94651 A96 1.86837 -0.00001 -0.00026 0.00008 -0.00018 1.86819 A97 1.91426 -0.00000 -0.00022 -0.00024 -0.00046 1.91381 A98 1.92638 0.00002 -0.00004 -0.00013 -0.00016 1.92622 A99 1.85802 -0.00001 -0.00010 -0.00001 -0.00011 1.85791 A100 1.89204 -0.00005 -0.00057 -0.00061 -0.00118 1.89086 A101 1.84889 0.00009 0.00022 0.00042 0.00064 1.84954 A102 1.90742 -0.00005 -0.00017 -0.00032 -0.00049 1.90693 A103 2.01319 -0.00001 0.00098 -0.00027 0.00070 2.01389 A104 1.90674 0.00006 0.00002 0.00049 0.00051 1.90725 A105 1.89304 -0.00004 -0.00051 0.00025 -0.00026 1.89278 A106 1.93078 0.00011 0.00052 0.00015 0.00067 1.93145 A107 1.86581 -0.00007 0.00118 -0.00017 0.00101 1.86682 A108 1.89775 -0.00001 -0.00061 -0.00024 -0.00086 1.89689 A109 1.95136 0.00002 -0.00057 0.00027 -0.00030 1.95106 A110 1.89170 -0.00007 -0.00027 -0.00003 -0.00030 1.89140 A111 1.92598 0.00003 -0.00024 0.00002 -0.00023 1.92576 A112 1.85003 0.00005 0.00044 0.00013 0.00058 1.85061 A113 1.89284 -0.00002 -0.00017 0.00006 -0.00011 1.89272 A114 1.88683 0.00004 0.00021 0.00011 0.00032 1.88715 A115 1.89985 0.00002 0.00016 0.00003 0.00020 1.90004 A116 1.97298 -0.00001 -0.00111 0.00044 -0.00068 1.97230 A117 1.91341 0.00001 0.00096 -0.00064 0.00032 1.91373 A118 1.85248 -0.00003 0.00041 0.00007 0.00048 1.85296 A119 1.89454 0.00000 0.00007 0.00028 0.00034 1.89489 A120 1.92806 0.00000 -0.00046 -0.00014 -0.00061 1.92746 A121 1.90644 0.00006 -0.00004 0.00029 0.00025 1.90669 A122 1.89114 -0.00005 -0.00082 -0.00016 -0.00098 1.89016 A123 1.91397 0.00002 0.00029 0.00012 0.00041 1.91438 A124 1.89071 0.00002 0.00081 -0.00018 0.00063 1.89134 A125 1.97690 -0.00004 -0.00005 -0.00013 -0.00018 1.97672 A126 1.88268 -0.00000 -0.00024 0.00006 -0.00018 1.88250 A127 1.85066 -0.00014 -0.00169 0.00003 -0.00165 1.84901 A128 1.89164 0.00002 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D195 -1.12524 -0.00000 -0.00101 0.00089 -0.00011 -1.12535 D196 3.03391 0.00002 0.00174 0.00037 0.00211 3.03601 D197 -1.12059 0.00000 0.00074 0.00094 0.00168 -1.11891 D198 0.95213 -0.00001 0.00045 0.00095 0.00141 0.95354 D199 -1.12260 0.00002 0.00089 0.00054 0.00143 -1.12117 D200 1.00609 0.00001 -0.00011 0.00111 0.00100 1.00709 D201 3.07881 -0.00001 -0.00040 0.00112 0.00072 3.07954 D202 3.11998 -0.00000 -0.00775 -0.00136 -0.00910 3.11088 D203 1.00455 -0.00010 -0.00881 -0.00159 -0.01041 0.99414 D204 -1.10230 -0.00004 -0.00792 -0.00174 -0.00966 -1.11196 D205 -1.41590 -0.00012 -0.02929 -0.00197 -0.03126 -1.44716 D206 2.78593 -0.00013 -0.02912 -0.00230 -0.03142 2.75451 D207 0.73543 -0.00011 -0.02919 -0.00259 -0.03178 0.70364 D208 -1.37961 0.00001 0.00299 0.00079 0.00378 -1.37582 D209 2.82487 0.00000 0.00277 0.00179 0.00456 2.82943 D210 2.84701 0.00003 0.00353 0.00093 0.00446 2.85147 D211 0.76830 0.00002 0.00331 0.00193 0.00524 0.77354 D212 0.75915 0.00004 0.00330 0.00106 0.00436 0.76352 D213 -1.31956 0.00004 0.00308 0.00206 0.00514 -1.31441 Item Value Threshold Converged? Maximum Force 0.000343 0.002500 YES RMS Force 0.000060 0.001667 YES Maximum Displacement 0.048250 0.010000 NO RMS Displacement 0.007787 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888103 1.453955 0.064327 2 6 0 -0.447998 0.699690 0.135738 3 8 0 1.865930 0.580679 -0.528128 4 6 0 0.852983 2.734905 -0.785693 5 6 0 -1.620027 1.644251 0.456318 6 8 0 -0.356687 -0.304049 1.135369 7 6 0 2.679079 -0.136746 0.336511 8 6 0 -0.301486 3.637467 -0.337286 9 7 0 2.119185 3.473994 -0.785696 10 8 0 -2.897904 0.970049 0.452518 11 6 0 -1.656310 2.921862 -0.411637 12 8 0 3.825873 0.700648 0.590135 13 6 0 3.112284 -1.458933 -0.346623 14 6 0 -3.346109 0.375315 -0.727699 15 7 0 -2.747948 3.839329 -0.073410 16 6 0 5.096695 0.107428 0.820018 17 6 0 4.335169 -1.169937 -1.232234 18 8 0 2.068293 -2.041490 -1.095864 19 8 0 -2.816009 -0.933957 -0.936037 20 6 0 -4.876393 0.267562 -0.661902 21 6 0 5.525486 -0.866383 -0.322158 22 6 0 5.210925 -0.537264 2.205821 23 7 0 4.521008 -2.273849 -2.180088 24 6 0 -3.076830 -1.840044 0.148512 25 6 0 -5.279828 -0.710973 0.439129 26 8 0 -5.436995 1.551580 -0.460104 27 8 0 6.556668 -0.340526 -1.153471 28 8 0 4.993003 0.467840 3.178737 29 6 0 -4.593175 -2.062265 0.238220 30 6 0 -2.248602 -3.088693 -0.139232 31 8 0 -6.699385 -0.826902 0.392591 32 8 0 -4.975128 -2.874046 1.355863 33 7 0 -0.830355 -2.718872 -0.228142 34 1 0 1.200634 1.715098 1.085621 35 1 0 -0.610076 0.249009 -0.851313 36 1 0 0.667120 2.427246 -1.825280 37 1 0 -1.515719 1.949767 1.505512 38 1 0 -0.447587 -1.194594 0.709827 39 1 0 2.156008 -0.328467 1.278694 40 1 0 -0.122936 3.972272 0.698532 41 1 0 -0.329891 4.537717 -0.958013 42 1 0 2.869181 2.804360 -0.961844 43 1 0 2.294922 3.821453 0.158991 44 1 0 -1.808665 2.632255 -1.461229 45 1 0 3.416863 -2.161473 0.452060 46 1 0 -3.042560 0.936354 -1.617154 47 1 0 -2.637877 4.139367 0.896730 48 1 0 -3.630093 3.325075 -0.100966 49 1 0 5.784246 0.961018 0.806747 50 1 0 4.120138 -0.272396 -1.821242 51 1 0 2.529280 -2.400560 -1.884821 52 1 0 -5.209601 -0.150104 -1.625548 53 1 0 5.861881 -1.820780 0.124839 54 1 0 4.486502 -1.361787 2.305337 55 1 0 6.219510 -0.979393 2.298410 56 1 0 5.150026 -1.983000 -2.925054 57 1 0 4.967283 -3.067287 -1.718230 58 1 0 -2.720504 -1.395772 1.084071 59 1 0 -4.961506 -0.301323 1.408345 60 1 0 -6.371913 1.404535 -0.238862 61 1 0 7.346521 -0.197484 -0.609246 62 1 0 4.952942 0.042176 4.048086 63 1 0 -4.958614 -2.504959 -0.701064 64 1 0 -2.372238 -3.784291 0.698747 65 1 0 -2.627412 -3.584386 -1.049141 66 1 0 -6.936918 -1.472530 1.078260 67 1 0 -4.868574 -3.804162 1.107961 68 1 0 -0.616993 -2.304081 -1.131834 69 1 0 -0.211675 -3.518864 -0.128246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2196015 0.0667249 0.0576571 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4071.4212157621 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1753.93068673 A.U. after 9 cycles Convg = 0.5930D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000150962 RMS 0.000025713 Step number 82 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.83D+01 RLast= 7.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00150 0.00266 0.00276 0.00286 0.00343 Eigenvalues --- 0.00420 0.00494 0.00540 0.00607 0.00670 Eigenvalues --- 0.00702 0.00756 0.00810 0.00836 0.01028 Eigenvalues --- 0.01066 0.01207 0.01280 0.01330 0.01339 Eigenvalues --- 0.01444 0.01597 0.01755 0.01847 0.02157 Eigenvalues --- 0.02586 0.02873 0.02976 0.03063 0.03367 Eigenvalues --- 0.03415 0.03905 0.04047 0.04118 0.04165 Eigenvalues --- 0.04276 0.04294 0.04341 0.04416 0.04489 Eigenvalues --- 0.04577 0.04706 0.04778 0.04793 0.04825 Eigenvalues --- 0.04892 0.04940 0.05019 0.05082 0.05125 Eigenvalues --- 0.05169 0.05245 0.05287 0.05375 0.05443 Eigenvalues --- 0.05479 0.05583 0.05693 0.05729 0.05837 Eigenvalues --- 0.05934 0.05995 0.06051 0.06283 0.06512 Eigenvalues --- 0.06563 0.06630 0.06773 0.06810 0.06855 Eigenvalues --- 0.07070 0.07209 0.07321 0.07480 0.07618 Eigenvalues --- 0.08027 0.08220 0.08479 0.08934 0.09058 Eigenvalues --- 0.09212 0.09977 0.10291 0.10500 0.10773 Eigenvalues --- 0.10944 0.11181 0.12002 0.12766 0.12948 Eigenvalues --- 0.13411 0.13736 0.15131 0.15358 0.15598 Eigenvalues --- 0.15829 0.15945 0.15983 0.16022 0.16036 Eigenvalues --- 0.16044 0.16094 0.16155 0.16286 0.16376 Eigenvalues --- 0.16432 0.16458 0.16543 0.16729 0.16924 Eigenvalues --- 0.17354 0.17587 0.18300 0.18541 0.18677 Eigenvalues --- 0.19371 0.19599 0.19780 0.20067 0.20451 Eigenvalues --- 0.20934 0.21448 0.21973 0.22097 0.22575 Eigenvalues --- 0.25002 0.25643 0.26118 0.26244 0.26522 Eigenvalues --- 0.26874 0.26935 0.27155 0.27295 0.27490 Eigenvalues --- 0.27712 0.28072 0.28807 0.29075 0.29716 Eigenvalues --- 0.30126 0.32423 0.33089 0.33974 0.34166 Eigenvalues --- 0.34174 0.34242 0.34288 0.34317 0.34324 Eigenvalues --- 0.34369 0.34404 0.34420 0.34435 0.34453 Eigenvalues --- 0.34485 0.34569 0.34596 0.34642 0.34704 Eigenvalues --- 0.34781 0.35053 0.35203 0.35396 0.35603 Eigenvalues --- 0.35997 0.36185 0.36563 0.36772 0.37616 Eigenvalues --- 0.38245 0.38999 0.39395 0.39466 0.40852 Eigenvalues --- 0.41209 0.41589 0.41799 0.42098 0.42529 Eigenvalues --- 0.42897 0.43667 0.43919 0.43988 0.44065 Eigenvalues --- 0.44067 0.44124 0.44225 0.44599 0.46827 Eigenvalues --- 0.47935 0.50013 0.51393 0.51473 0.51538 Eigenvalues --- 0.51553 0.51639 0.52045 0.53333 0.86129 Eigenvalues --- 1.429581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.415 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.33885 -0.19127 -0.61604 0.49656 0.42980 DIIS coeff's: -0.44874 -0.16829 0.19522 -0.00636 -0.01865 DIIS coeff's: -0.02306 0.02470 0.00823 -0.02353 0.01297 DIIS coeff's: -0.00349 -0.00690 Cosine: 0.600 > 0.500 Length: 1.953 GDIIS step was calculated using 17 of the last 82 vectors. Iteration 1 RMS(Cart)= 0.00329077 RMS(Int)= 0.00000795 Iteration 2 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90255 -0.00015 -0.00047 -0.00006 -0.00053 2.90202 R2 2.71868 0.00002 0.00044 0.00004 0.00048 2.71917 R3 2.90588 -0.00000 -0.00004 0.00007 0.00003 2.90591 R4 2.07776 -0.00001 -0.00013 0.00002 -0.00011 2.07766 R5 2.90835 -0.00008 -0.00034 -0.00001 -0.00035 2.90800 R6 2.68254 0.00005 0.00007 0.00014 0.00021 2.68275 R7 2.07324 0.00001 -0.00002 -0.00001 -0.00003 2.07321 R8 2.62087 0.00007 0.00005 0.00019 0.00024 2.62111 R9 2.89596 0.00005 0.00025 -0.00004 0.00021 2.89618 R10 2.77057 -0.00000 0.00008 -0.00003 0.00005 2.77062 R11 2.07865 -0.00001 -0.00001 -0.00002 -0.00003 2.07862 R12 2.73033 -0.00002 0.00053 -0.00015 0.00037 2.73071 R13 2.91958 -0.00001 -0.00035 0.00015 -0.00021 2.91937 R14 2.07442 -0.00002 -0.00008 0.00002 -0.00006 2.07436 R15 1.87304 0.00002 0.00020 -0.00001 0.00019 1.87323 R16 2.72585 -0.00012 0.00034 -0.00042 -0.00008 2.72577 R17 2.92909 0.00001 0.00008 -0.00022 -0.00014 2.92895 R18 2.06843 0.00002 0.00002 0.00003 0.00005 2.06848 R19 2.89885 0.00004 0.00032 -0.00009 0.00023 2.89908 R20 2.08461 0.00000 0.00001 0.00002 0.00003 2.08464 R21 2.06712 -0.00000 -0.00001 -0.00003 -0.00004 2.06708 R22 1.92894 0.00000 -0.00000 0.00002 0.00002 1.92896 R23 1.93089 -0.00000 0.00003 -0.00001 0.00002 1.93091 R24 2.63717 -0.00010 -0.00029 -0.00001 -0.00030 2.63687 R25 2.76947 -0.00011 -0.00043 -0.00009 -0.00052 2.76895 R26 2.07761 0.00000 -0.00006 -0.00003 -0.00009 2.07751 R27 2.68564 0.00001 -0.00018 0.00011 -0.00007 2.68557 R28 2.90506 -0.00000 -0.00001 -0.00002 -0.00003 2.90503 R29 2.66622 -0.00003 -0.00001 -0.00003 -0.00003 2.66619 R30 2.09088 0.00001 -0.00009 0.00006 -0.00003 2.09085 R31 2.69814 0.00006 0.00011 -0.00002 0.00009 2.69823 R32 2.90164 0.00000 0.00025 -0.00009 0.00016 2.90180 R33 2.06840 0.00003 0.00019 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-0.00002 -0.00247 -0.00088 -0.00335 2.47594 D107 0.35649 0.00001 -0.00245 -0.00064 -0.00310 0.35340 D108 -1.72766 -0.00001 -0.00275 -0.00078 -0.00353 -1.73119 D109 0.97911 -0.00001 0.00062 -0.00035 0.00028 0.97939 D110 -1.11596 -0.00000 0.00023 -0.00020 0.00004 -1.11592 D111 3.11678 -0.00002 0.00070 -0.00041 0.00029 3.11708 D112 -1.15818 -0.00006 -0.00153 -0.00019 -0.00172 -1.15990 D113 0.99635 -0.00003 -0.00129 -0.00018 -0.00147 0.99487 D114 3.08597 -0.00003 -0.00116 -0.00028 -0.00144 3.08453 D115 0.99053 -0.00005 -0.00084 -0.00038 -0.00123 0.98930 D116 -3.13813 -0.00002 -0.00061 -0.00037 -0.00098 -3.13911 D117 -1.04850 -0.00002 -0.00047 -0.00048 -0.00095 -1.04945 D118 2.97330 -0.00002 -0.00111 -0.00031 -0.00142 2.97188 D119 -1.15536 0.00001 -0.00088 -0.00030 -0.00118 -1.15653 D120 0.93427 0.00001 -0.00074 -0.00040 -0.00115 0.93313 D121 -0.22297 0.00000 -0.00065 -0.00034 -0.00099 -0.22397 D122 1.86481 -0.00000 -0.00086 -0.00015 -0.00102 1.86380 D123 -2.28527 -0.00001 -0.00090 -0.00033 -0.00122 -2.28649 D124 2.02606 0.00000 -0.00031 -0.00037 -0.00068 2.02539 D125 -2.16933 -0.00000 -0.00053 -0.00018 -0.00070 -2.17004 D126 -0.03623 -0.00000 -0.00056 -0.00035 -0.00091 -0.03714 D127 -2.20626 0.00000 -0.00074 -0.00028 -0.00102 -2.20728 D128 -0.11848 0.00000 -0.00096 -0.00009 -0.00105 -0.11952 D129 2.01463 -0.00000 -0.00099 -0.00026 -0.00125 2.01338 D130 -1.03940 0.00000 -0.00047 -0.00048 -0.00095 -1.04034 D131 1.09495 -0.00001 -0.00048 -0.00061 -0.00108 1.09386 D132 3.13316 -0.00000 -0.00037 -0.00052 -0.00089 3.13227 D133 2.99520 0.00001 -0.00072 -0.00064 -0.00137 2.99384 D134 -1.15364 -0.00000 -0.00073 -0.00078 -0.00151 -1.15514 D135 0.88457 0.00000 -0.00062 -0.00069 -0.00131 0.88326 D136 0.93633 0.00000 -0.00029 -0.00084 -0.00113 0.93520 D137 3.07067 -0.00001 -0.00030 -0.00097 -0.00126 3.06941 D138 -1.17430 -0.00000 -0.00019 -0.00088 -0.00107 -1.17538 D139 -0.78361 0.00000 0.00044 0.00078 0.00123 -0.78238 D140 -2.93858 0.00000 0.00064 0.00058 0.00123 -2.93735 D141 1.29166 0.00000 0.00060 0.00070 0.00130 1.29296 D142 -2.93407 -0.00001 0.00020 0.00039 0.00059 -2.93348 D143 1.19415 -0.00001 0.00040 0.00019 0.00059 1.19474 D144 -0.85881 -0.00001 0.00036 0.00031 0.00066 -0.85814 D145 1.25272 -0.00000 0.00023 0.00068 0.00090 1.25362 D146 -0.90225 -0.00000 0.00043 0.00047 0.00090 -0.90135 D147 -2.95520 -0.00000 0.00038 0.00059 0.00098 -2.95423 D148 2.86957 -0.00001 0.00181 0.00076 0.00257 2.87214 D149 -1.37234 0.00001 0.00215 0.00078 0.00293 -1.36941 D150 -1.27306 0.00001 0.00200 0.00106 0.00306 -1.27000 D151 0.76821 0.00002 0.00234 0.00109 0.00342 0.77164 D152 0.83253 0.00000 0.00193 0.00083 0.00275 0.83528 D153 2.87380 0.00001 0.00226 0.00085 0.00312 2.87692 D154 1.13317 0.00000 0.00040 0.00045 0.00085 1.13402 D155 -2.97918 0.00000 0.00034 0.00051 0.00085 -2.97833 D156 -0.94312 -0.00001 0.00043 0.00035 0.00078 -0.94234 D157 -0.95163 0.00003 0.00070 0.00023 0.00092 -0.95071 D158 -3.08073 0.00001 0.00047 0.00021 0.00067 -3.08006 D159 1.12334 0.00001 0.00069 0.00000 0.00069 1.12403 D160 -3.08300 0.00002 0.00039 0.00030 0.00070 -3.08230 D161 1.07108 -0.00000 0.00016 0.00029 0.00045 1.07153 D162 -1.00803 -0.00000 0.00039 0.00008 0.00047 -1.00756 D163 1.07604 0.00001 0.00035 0.00035 0.00070 1.07674 D164 -1.05306 -0.00001 0.00012 0.00033 0.00045 -1.05261 D165 -3.13217 -0.00001 0.00034 0.00013 0.00047 -3.13171 D166 -2.93678 0.00000 -0.00074 -0.00036 -0.00110 -2.93788 D167 -0.80422 -0.00001 -0.00048 -0.00045 -0.00094 -0.80516 D168 1.29478 -0.00000 -0.00066 -0.00039 -0.00105 1.29373 D169 1.08868 0.00001 0.00055 0.00064 0.00118 1.08986 D170 -3.07314 0.00001 0.00045 0.00093 0.00138 -3.07176 D171 -1.03974 0.00001 0.00058 0.00085 0.00143 -1.03832 D172 3.01779 -0.00002 -0.00244 -0.00078 -0.00322 3.01457 D173 0.89699 -0.00001 -0.00264 -0.00060 -0.00324 0.89375 D174 -1.19146 -0.00001 -0.00252 -0.00066 -0.00318 -1.19464 D175 -1.00928 0.00001 -0.00041 -0.00030 -0.00071 -1.01000 D176 -3.06340 0.00002 -0.00039 -0.00040 -0.00079 -3.06420 D177 1.06140 0.00002 -0.00021 -0.00047 -0.00067 1.06072 D178 -3.07863 -0.00004 -0.00033 -0.00055 -0.00088 -3.07951 D179 1.15044 -0.00002 -0.00031 -0.00065 -0.00096 1.14947 D180 -1.00795 -0.00003 -0.00013 -0.00071 -0.00084 -1.00879 D181 1.06680 -0.00002 -0.00085 -0.00032 -0.00117 1.06563 D182 -0.98732 -0.00000 -0.00083 -0.00042 -0.00125 -0.98857 D183 3.13748 -0.00001 -0.00064 -0.00049 -0.00113 3.13635 D184 1.02590 -0.00001 -0.00116 0.00069 -0.00047 1.02543 D185 3.08253 0.00000 -0.00093 0.00075 -0.00018 3.08235 D186 -1.15031 -0.00001 -0.00115 0.00073 -0.00042 -1.15074 D187 3.11806 -0.00001 -0.00138 0.00059 -0.00079 3.11727 D188 -1.10849 0.00000 -0.00115 0.00065 -0.00050 -1.10899 D189 0.94185 -0.00001 -0.00137 0.00063 -0.00074 0.94110 D190 -1.01967 0.00001 -0.00085 0.00064 -0.00021 -1.01988 D191 1.03696 0.00002 -0.00062 0.00070 0.00008 1.03704 D192 3.08730 0.00001 -0.00084 0.00067 -0.00016 3.08714 D193 0.95712 0.00001 0.00006 0.00014 0.00019 0.95732 D194 3.08539 0.00001 -0.00012 0.00024 0.00011 3.08550 D195 -1.12535 0.00002 -0.00009 0.00057 0.00047 -1.12488 D196 3.03601 -0.00001 0.00025 0.00021 0.00046 3.03647 D197 -1.11891 -0.00000 0.00007 0.00030 0.00037 -1.11853 D198 0.95354 0.00001 0.00010 0.00063 0.00073 0.95427 D199 -1.12117 -0.00000 0.00002 0.00017 0.00019 -1.12098 D200 1.00709 -0.00000 -0.00015 0.00026 0.00011 1.00720 D201 3.07954 0.00001 -0.00013 0.00059 0.00047 3.08001 D202 3.11088 0.00003 0.00015 0.00080 0.00095 3.11183 D203 0.99414 -0.00001 -0.00020 0.00060 0.00040 0.99454 D204 -1.11196 0.00002 -0.00001 0.00092 0.00091 -1.11105 D205 -1.44716 -0.00004 -0.00780 -0.00127 -0.00907 -1.45623 D206 2.75451 -0.00002 -0.00773 -0.00118 -0.00891 2.74560 D207 0.70364 -0.00005 -0.00791 -0.00147 -0.00938 0.69426 D208 -1.37582 -0.00000 0.00091 -0.00031 0.00059 -1.37523 D209 2.82943 -0.00000 0.00068 0.00010 0.00078 2.83021 D210 2.85147 0.00000 0.00082 -0.00031 0.00051 2.85198 D211 0.77354 0.00001 0.00059 0.00011 0.00070 0.77424 D212 0.76352 0.00001 0.00095 -0.00029 0.00065 0.76417 D213 -1.31441 0.00001 0.00072 0.00012 0.00084 -1.31357 Item Value Threshold Converged? Maximum Force 0.000151 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.018536 0.010000 NO RMS Displacement 0.003292 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888095 1.452075 0.065362 2 6 0 -0.448873 0.700091 0.138554 3 8 0 1.863959 0.576690 -0.527834 4 6 0 0.853764 2.732450 -0.785587 5 6 0 -1.620029 1.645780 0.458102 6 8 0 -0.359663 -0.302732 1.139453 7 6 0 2.677027 -0.140675 0.337132 8 6 0 -0.299137 3.636932 -0.336629 9 7 0 2.120987 3.469834 -0.787340 10 8 0 -2.897972 0.971282 0.453567 11 6 0 -1.655205 2.923301 -0.409833 12 8 0 3.822063 0.698049 0.594021 13 6 0 3.112950 -1.461031 -0.347647 14 6 0 -3.345332 0.376704 -0.726862 15 7 0 -2.745009 3.842330 -0.071128 16 6 0 5.094343 0.107014 0.821237 17 6 0 4.334453 -1.167621 -1.233682 18 8 0 2.069764 -2.045392 -1.096572 19 8 0 -2.814981 -0.932453 -0.935600 20 6 0 -4.875749 0.269079 -0.662014 21 6 0 5.524728 -0.862554 -0.324009 22 6 0 5.211188 -0.540928 2.205305 23 7 0 4.522170 -2.268856 -2.184029 24 6 0 -3.076366 -1.839350 0.148254 25 6 0 -5.279897 -0.711371 0.437143 26 8 0 -5.436390 1.552796 -0.458564 27 8 0 6.553305 -0.331304 -1.155189 28 8 0 4.993185 0.461662 3.180809 29 6 0 -4.592646 -2.062302 0.235518 30 6 0 -2.247049 -3.087462 -0.138680 31 8 0 -6.699357 -0.827656 0.389069 32 8 0 -4.975775 -2.875827 1.351689 33 7 0 -0.828796 -2.717144 -0.226398 34 1 0 1.202605 1.713614 1.085887 35 1 0 -0.611789 0.248533 -0.847942 36 1 0 0.666546 2.424544 -1.824845 37 1 0 -1.516466 1.951185 1.507367 38 1 0 -0.447725 -1.193500 0.713551 39 1 0 2.152500 -0.334414 1.278124 40 1 0 -0.119121 3.971651 0.698980 41 1 0 -0.326581 4.537080 -0.957509 42 1 0 2.869734 2.799061 -0.964516 43 1 0 2.298524 3.816673 0.157249 44 1 0 -1.809348 2.634042 -1.459210 45 1 0 3.419697 -2.163650 0.450112 46 1 0 -3.041412 0.938092 -1.616081 47 1 0 -2.637932 4.136016 0.901325 48 1 0 -3.628511 3.330766 -0.104982 49 1 0 5.780009 0.962166 0.809906 50 1 0 4.116742 -0.269433 -1.820773 51 1 0 2.530149 -2.399847 -1.887878 52 1 0 -5.208417 -0.147113 -1.626493 53 1 0 5.864756 -1.816907 0.120232 54 1 0 4.487940 -1.366549 2.303934 55 1 0 6.220467 -0.981974 2.295666 56 1 0 5.151904 -1.975715 -2.927492 57 1 0 4.968091 -3.063413 -1.723751 58 1 0 -2.721277 -1.395002 1.084213 59 1 0 -4.962610 -0.303117 1.407309 60 1 0 -6.371675 1.405565 -0.239032 61 1 0 7.343720 -0.188232 -0.611796 62 1 0 4.951819 0.033726 4.048972 63 1 0 -4.956275 -2.503985 -0.704882 64 1 0 -2.371333 -3.783092 0.699134 65 1 0 -2.624697 -3.583396 -1.048952 66 1 0 -6.937106 -1.473835 1.074174 67 1 0 -4.876295 -3.805631 1.099859 68 1 0 -0.614934 -2.301847 -1.129721 69 1 0 -0.209855 -3.516931 -0.126645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2196161 0.0667382 0.0576755 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4071.6114308305 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1753.93068873 A.U. after 8 cycles Convg = 0.3701D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000126818 RMS 0.000017622 Step number 83 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 3.39D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00272 0.00290 0.00305 0.00352 Eigenvalues --- 0.00403 0.00493 0.00529 0.00592 0.00672 Eigenvalues --- 0.00689 0.00747 0.00794 0.00833 0.01004 Eigenvalues --- 0.01038 0.01212 0.01263 0.01329 0.01331 Eigenvalues --- 0.01462 0.01579 0.01731 0.01821 0.02158 Eigenvalues --- 0.02522 0.02790 0.02980 0.03053 0.03354 Eigenvalues --- 0.03406 0.03902 0.04027 0.04092 0.04163 Eigenvalues --- 0.04271 0.04291 0.04356 0.04407 0.04472 Eigenvalues --- 0.04581 0.04712 0.04770 0.04802 0.04821 Eigenvalues --- 0.04894 0.04930 0.05017 0.05082 0.05123 Eigenvalues --- 0.05166 0.05247 0.05285 0.05368 0.05442 Eigenvalues --- 0.05480 0.05575 0.05670 0.05728 0.05835 Eigenvalues --- 0.05934 0.06005 0.06046 0.06314 0.06504 Eigenvalues --- 0.06549 0.06643 0.06774 0.06813 0.06846 Eigenvalues --- 0.07040 0.07131 0.07316 0.07502 0.07621 Eigenvalues --- 0.08030 0.08224 0.08483 0.08940 0.09083 Eigenvalues --- 0.09233 0.09977 0.10259 0.10499 0.10804 Eigenvalues --- 0.10886 0.11182 0.11912 0.12789 0.12928 Eigenvalues --- 0.13548 0.13741 0.15013 0.15351 0.15597 Eigenvalues --- 0.15822 0.15943 0.15986 0.16023 0.16034 Eigenvalues --- 0.16042 0.16087 0.16186 0.16266 0.16376 Eigenvalues --- 0.16411 0.16498 0.16541 0.16767 0.16966 Eigenvalues --- 0.17393 0.17615 0.18293 0.18427 0.18676 Eigenvalues --- 0.19348 0.19576 0.19772 0.20009 0.20429 Eigenvalues --- 0.20872 0.21361 0.21970 0.22079 0.22565 Eigenvalues --- 0.24956 0.25619 0.26090 0.26233 0.26623 Eigenvalues --- 0.26889 0.26930 0.27142 0.27311 0.27468 Eigenvalues --- 0.27680 0.28084 0.28818 0.29099 0.29624 Eigenvalues --- 0.30052 0.32194 0.33134 0.33996 0.34145 Eigenvalues --- 0.34180 0.34222 0.34282 0.34316 0.34336 Eigenvalues --- 0.34370 0.34407 0.34421 0.34435 0.34457 Eigenvalues --- 0.34466 0.34574 0.34599 0.34647 0.34733 Eigenvalues --- 0.34767 0.35014 0.35188 0.35397 0.35649 Eigenvalues --- 0.36025 0.36138 0.36346 0.36875 0.37767 Eigenvalues --- 0.38206 0.39010 0.39282 0.40190 0.40858 Eigenvalues --- 0.41211 0.41578 0.41646 0.42014 0.42371 Eigenvalues --- 0.42801 0.43598 0.43917 0.43989 0.44063 Eigenvalues --- 0.44068 0.44127 0.44224 0.44592 0.46645 Eigenvalues --- 0.48199 0.49223 0.51395 0.51473 0.51536 Eigenvalues --- 0.51559 0.51636 0.52031 0.53337 0.84808 Eigenvalues --- 1.435341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.459 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.19910 -0.01774 -0.39275 0.13651 0.38011 DIIS coeff's: -0.28330 -0.16836 0.10764 0.06083 -0.03161 DIIS coeff's: 0.01501 0.01085 -0.06774 0.04490 0.00784 DIIS coeff's: 0.00061 -0.00191 Cosine: 0.631 > 0.500 Length: 2.482 GDIIS step was calculated using 17 of the last 83 vectors. Iteration 1 RMS(Cart)= 0.00298863 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90202 -0.00006 -0.00015 -0.00006 -0.00021 2.90181 R2 2.71917 -0.00003 0.00002 0.00001 0.00003 2.71920 R3 2.90591 -0.00000 0.00002 -0.00003 -0.00001 2.90590 R4 2.07766 0.00001 -0.00003 0.00001 -0.00002 2.07764 R5 2.90800 0.00003 0.00003 0.00001 0.00004 2.90803 R6 2.68275 0.00004 0.00006 0.00007 0.00014 2.68289 R7 2.07321 0.00000 -0.00003 0.00003 0.00000 2.07322 R8 2.62111 0.00008 0.00024 0.00019 0.00043 2.62154 R9 2.89618 0.00000 0.00006 -0.00001 0.00005 2.89622 R10 2.77062 0.00000 0.00002 0.00002 0.00004 2.77066 R11 2.07862 -0.00000 -0.00004 0.00001 -0.00003 2.07859 R12 2.73071 -0.00009 -0.00014 -0.00008 -0.00022 2.73049 R13 2.91937 -0.00003 -0.00006 -0.00006 -0.00011 2.91926 R14 2.07436 0.00001 -0.00001 -0.00001 -0.00001 2.07435 R15 1.87323 -0.00003 -0.00001 -0.00002 -0.00003 1.87320 R16 2.72577 -0.00012 -0.00022 -0.00015 -0.00037 2.72540 R17 2.92895 -0.00001 -0.00008 -0.00019 -0.00028 2.92867 R18 2.06848 0.00001 0.00003 -0.00001 0.00002 2.06850 R19 2.89908 -0.00000 0.00001 0.00000 0.00002 2.89910 R20 2.08464 -0.00001 -0.00005 0.00000 -0.00005 2.08459 R21 2.06708 -0.00000 0.00006 -0.00002 0.00004 2.06712 R22 1.92896 -0.00001 -0.00001 -0.00000 -0.00001 1.92895 R23 1.93091 -0.00000 -0.00000 0.00001 0.00001 1.93092 R24 2.63687 -0.00004 0.00001 0.00001 0.00001 2.63689 R25 2.76895 0.00013 0.00011 0.00016 0.00026 2.76922 R26 2.07751 0.00002 0.00012 -0.00001 0.00012 2.07763 R27 2.68557 0.00004 0.00003 0.00012 0.00015 2.68572 R28 2.90503 -0.00003 -0.00007 -0.00005 -0.00013 2.90491 R29 2.66619 -0.00001 -0.00008 0.00004 -0.00004 2.66615 R30 2.09085 0.00000 -0.00002 -0.00001 -0.00003 2.09082 R31 2.69823 0.00002 0.00007 0.00002 0.00010 2.69833 R32 2.90180 -0.00002 0.00010 -0.00007 0.00003 2.90183 R33 2.06857 -0.00001 0.00000 -0.00005 -0.00005 2.06852 R34 1.93028 -0.00000 -0.00011 -0.00003 -0.00015 1.93013 R35 1.93032 -0.00000 -0.00001 -0.00009 -0.00010 1.93021 R36 2.94996 -0.00003 0.00002 -0.00009 -0.00007 2.94989 R37 2.89636 0.00000 0.00002 0.00003 0.00005 2.89641 R38 2.07143 -0.00000 0.00000 -0.00001 -0.00000 2.07143 R39 2.88907 0.00001 0.00007 0.00000 0.00007 2.88915 R40 2.77160 -0.00002 -0.00013 -0.00001 -0.00013 2.77147 R41 2.06907 0.00001 0.00000 0.00003 0.00003 2.06910 R42 1.85517 -0.00002 -0.00003 -0.00005 -0.00008 1.85509 R43 2.71590 -0.00003 -0.00002 -0.00005 -0.00007 2.71583 R44 2.88625 -0.00001 0.00003 -0.00004 -0.00001 2.88624 R45 2.67491 0.00004 0.00003 0.00001 0.00004 2.67495 R46 2.08222 -0.00002 0.00000 -0.00003 -0.00002 2.08219 R47 2.69315 0.00000 0.00002 0.00000 0.00002 2.69317 R48 2.09048 -0.00001 -0.00004 -0.00001 -0.00005 2.09044 R49 2.67536 -0.00000 0.00002 -0.00002 -0.00000 2.67536 R50 2.08253 -0.00000 -0.00004 0.00001 -0.00003 2.08250 R51 2.08841 0.00000 0.00001 0.00000 0.00001 2.08842 R52 1.92273 0.00000 -0.00000 0.00000 0.00000 1.92273 R53 1.92902 0.00000 0.00001 -0.00000 0.00001 1.92903 R54 2.90086 0.00004 0.00001 0.00006 0.00007 2.90093 R55 2.88323 -0.00003 -0.00003 -0.00009 -0.00012 2.88311 R56 2.06970 0.00000 0.00000 0.00002 0.00002 2.06972 R57 2.88948 0.00001 -0.00002 -0.00002 -0.00004 2.88944 R58 2.69291 -0.00001 0.00002 -0.00006 -0.00004 2.69287 R59 2.07746 0.00000 0.00003 0.00002 0.00004 2.07751 R60 1.83666 -0.00001 0.00002 -0.00002 -0.00000 1.83666 R61 1.83265 -0.00000 0.00001 -0.00001 -0.00000 1.83264 R62 1.83074 -0.00000 0.00000 -0.00001 -0.00001 1.83073 R63 2.70861 -0.00003 0.00006 -0.00010 -0.00005 2.70856 R64 2.08013 -0.00000 -0.00002 -0.00000 -0.00003 2.08010 R65 2.77492 0.00003 0.00002 0.00004 0.00005 2.77498 R66 2.07119 -0.00001 -0.00001 -0.00002 -0.00002 2.07117 R67 2.08484 0.00000 0.00002 -0.00000 0.00001 2.08486 R68 1.83551 0.00000 0.00001 -0.00001 0.00000 1.83551 R69 1.83006 -0.00001 -0.00001 -0.00003 -0.00004 1.83002 R70 1.92177 0.00001 0.00005 -0.00001 0.00004 1.92181 R71 1.92037 0.00001 0.00003 -0.00000 0.00003 1.92040 A1 1.88829 0.00002 0.00001 0.00008 0.00009 1.88838 A2 1.99836 -0.00000 0.00008 0.00004 0.00012 1.99848 A3 1.89789 -0.00001 0.00006 -0.00003 0.00003 1.89792 A4 1.86874 -0.00002 -0.00014 -0.00007 -0.00021 1.86853 A5 1.91067 0.00000 0.00009 -0.00001 0.00009 1.91076 A6 1.89861 0.00001 -0.00010 -0.00001 -0.00011 1.89849 A7 1.95148 0.00001 0.00006 0.00009 0.00016 1.95164 A8 1.90159 -0.00002 0.00008 -0.00015 -0.00008 1.90151 A9 1.86291 -0.00000 -0.00002 -0.00001 -0.00003 1.86287 A10 1.91296 0.00001 0.00007 0.00005 0.00012 1.91308 A11 1.90355 -0.00000 -0.00010 -0.00004 -0.00014 1.90341 A12 1.93108 0.00000 -0.00009 0.00006 -0.00003 1.93106 A13 2.04329 -0.00002 -0.00022 0.00000 -0.00022 2.04307 A14 1.92419 -0.00001 0.00010 -0.00003 0.00008 1.92426 A15 1.98245 -0.00001 -0.00012 0.00001 -0.00011 1.98234 A16 1.86875 0.00000 -0.00000 -0.00002 -0.00002 1.86872 A17 1.93235 0.00001 0.00006 0.00001 0.00007 1.93241 A18 1.89014 0.00000 -0.00004 0.00003 -0.00001 1.89012 A19 1.86165 -0.00000 -0.00000 0.00000 0.00000 1.86165 A20 1.96661 0.00002 -0.00002 0.00003 -0.00000 1.96661 A21 1.99200 -0.00001 -0.00060 -0.00000 -0.00058 1.99142 A22 1.87305 0.00000 0.00027 -0.00011 0.00016 1.87321 A23 1.94346 -0.00003 0.00029 0.00008 0.00035 1.94381 A24 1.78882 0.00001 0.00002 0.00004 0.00006 1.78888 A25 1.88504 0.00001 0.00012 -0.00005 0.00008 1.88512 A26 1.90315 -0.00004 -0.00049 0.00001 -0.00048 1.90266 A27 1.85008 0.00003 0.00004 0.00025 0.00030 1.85038 A28 1.90703 -0.00004 -0.00022 -0.00031 -0.00054 1.90650 A29 1.92489 0.00001 -0.00006 -0.00012 -0.00018 1.92471 A30 1.92918 0.00002 0.00010 0.00016 0.00026 1.92944 A31 1.90733 -0.00001 0.00002 0.00000 0.00002 1.90735 A32 1.94315 0.00001 0.00012 0.00003 0.00015 1.94330 A33 1.95675 0.00001 -0.00022 0.00009 -0.00012 1.95663 A34 1.90850 0.00000 0.00014 0.00004 0.00018 1.90868 A35 1.91586 -0.00000 -0.00027 0.00006 -0.00022 1.91564 A36 1.90729 -0.00001 0.00011 -0.00014 -0.00003 1.90726 A37 1.91085 -0.00000 0.00017 -0.00005 0.00013 1.91097 A38 1.86216 0.00000 0.00009 -0.00002 0.00007 1.86223 A39 1.87938 -0.00000 -0.00008 -0.00002 -0.00010 1.87928 A40 1.89630 0.00001 -0.00002 0.00001 -0.00000 1.89630 A41 1.82975 -0.00000 -0.00006 -0.00005 -0.00011 1.82964 A42 2.07725 -0.00010 0.00002 -0.00001 0.00001 2.07726 A43 1.91531 -0.00001 -0.00038 0.00000 -0.00037 1.91494 A44 1.98858 -0.00004 -0.00036 -0.00005 -0.00042 1.98816 A45 1.89851 0.00000 -0.00019 -0.00004 -0.00023 1.89828 A46 1.93333 0.00005 0.00060 0.00005 0.00065 1.93398 A47 1.86698 -0.00000 -0.00026 -0.00001 -0.00026 1.86672 A48 1.85604 0.00001 0.00058 0.00005 0.00065 1.85668 A49 2.09131 0.00001 0.00026 0.00026 0.00052 2.09183 A50 1.89182 -0.00001 -0.00018 -0.00017 -0.00035 1.89146 A51 1.95994 -0.00000 -0.00001 -0.00005 -0.00006 1.95989 A52 1.87590 0.00001 0.00006 0.00018 0.00024 1.87614 A53 1.93972 0.00001 0.00012 -0.00001 0.00011 1.93983 A54 1.89282 -0.00000 0.00003 0.00006 0.00009 1.89291 A55 1.90149 -0.00000 -0.00002 0.00000 -0.00002 1.90147 A56 1.97717 -0.00004 -0.00000 0.00001 0.00001 1.97717 A57 1.88985 0.00002 0.00003 0.00002 0.00004 1.88989 A58 1.96023 -0.00000 -0.00008 -0.00002 -0.00011 1.96012 A59 1.88820 0.00002 0.00016 -0.00000 0.00016 1.88836 A60 1.82176 0.00001 -0.00003 0.00002 -0.00001 1.82175 A61 1.92513 -0.00001 -0.00007 -0.00003 -0.00009 1.92504 A62 1.89909 0.00007 0.00069 0.00004 0.00076 1.89985 A63 1.89813 0.00003 0.00058 0.00013 0.00074 1.89887 A64 1.84025 -0.00003 0.00059 -0.00004 0.00061 1.84086 A65 1.96908 -0.00000 0.00013 0.00017 0.00031 1.96938 A66 1.96974 -0.00001 -0.00004 -0.00018 -0.00022 1.96952 A67 1.80688 0.00000 -0.00002 -0.00002 -0.00004 1.80684 A68 1.95942 0.00001 0.00006 0.00001 0.00007 1.95949 A69 1.88021 0.00000 0.00001 -0.00000 0.00001 1.88022 A70 1.86654 0.00000 -0.00017 0.00002 -0.00015 1.86639 A71 1.88996 0.00000 -0.00014 0.00006 -0.00008 1.88987 A72 1.90907 -0.00001 0.00006 0.00001 0.00006 1.90913 A73 1.88349 -0.00000 0.00004 -0.00007 -0.00003 1.88346 A74 2.02164 0.00000 0.00014 -0.00007 0.00007 2.02171 A75 1.88616 0.00000 -0.00003 0.00007 0.00004 1.88620 A76 1.86915 0.00000 -0.00006 -0.00000 -0.00006 1.86910 A77 1.80356 0.00001 0.00021 -0.00005 0.00017 1.80372 A78 1.98315 0.00001 0.00012 -0.00005 0.00007 1.98321 A79 1.91676 -0.00000 0.00027 0.00007 0.00034 1.91710 A80 1.91479 -0.00001 0.00007 -0.00008 -0.00001 1.91478 A81 1.86545 0.00000 -0.00001 -0.00001 -0.00002 1.86543 A82 1.95404 0.00001 -0.00022 0.00004 -0.00018 1.95385 A83 1.88343 -0.00001 -0.00008 -0.00001 -0.00009 1.88334 A84 1.92707 -0.00000 -0.00003 -0.00000 -0.00003 1.92704 A85 1.92390 -0.00001 0.00022 0.00004 0.00026 1.92416 A86 1.97722 0.00001 -0.00005 0.00006 0.00001 1.97723 A87 1.90282 0.00000 -0.00009 -0.00003 -0.00012 1.90269 A88 1.86425 -0.00000 -0.00010 -0.00005 -0.00015 1.86411 A89 1.88190 0.00001 0.00000 -0.00002 -0.00002 1.88187 A90 1.91129 -0.00000 0.00001 0.00001 0.00003 1.91132 A91 1.88716 0.00000 -0.00006 -0.00002 -0.00008 1.88708 A92 1.92570 -0.00002 0.00009 -0.00013 -0.00004 1.92567 A93 1.88828 0.00000 -0.00003 0.00010 0.00006 1.88834 A94 1.94747 0.00001 -0.00001 0.00003 0.00002 1.94749 A95 1.94648 -0.00000 -0.00004 -0.00001 -0.00005 1.94644 A96 1.86822 0.00000 0.00006 0.00002 0.00008 1.86830 A97 1.91384 0.00000 0.00003 0.00002 0.00005 1.91389 A98 1.92642 -0.00000 0.00003 0.00002 0.00005 1.92647 A99 1.85809 -0.00000 0.00006 0.00001 0.00007 1.85816 A100 1.89037 -0.00002 -0.00022 0.00003 -0.00019 1.89019 A101 1.84992 0.00002 0.00027 0.00007 0.00035 1.85027 A102 1.90657 -0.00000 -0.00010 -0.00002 -0.00012 1.90645 A103 2.01394 -0.00000 -0.00012 -0.00004 -0.00016 2.01378 A104 1.90772 0.00001 0.00016 -0.00000 0.00015 1.90788 A105 1.89270 -0.00002 -0.00000 -0.00004 -0.00004 1.89266 A106 1.93192 0.00001 0.00020 -0.00002 0.00018 1.93210 A107 1.86678 -0.00001 -0.00012 -0.00004 -0.00016 1.86662 A108 1.89688 0.00000 -0.00011 0.00009 -0.00001 1.89686 A109 1.95106 0.00001 0.00013 -0.00004 0.00009 1.95114 A110 1.89099 -0.00002 -0.00007 -0.00004 -0.00011 1.89087 A111 1.92577 0.00001 -0.00004 0.00005 0.00002 1.92578 A112 1.85066 -0.00002 -0.00013 -0.00014 -0.00026 1.85040 A113 1.89277 -0.00000 0.00003 -0.00003 0.00000 1.89277 A114 1.88729 0.00000 0.00004 -0.00001 0.00003 1.88731 A115 1.89984 -0.00001 -0.00021 -0.00002 -0.00022 1.89962 A116 1.97222 0.00001 0.00013 -0.00005 0.00008 1.97230 A117 1.91348 -0.00001 -0.00020 0.00000 -0.00020 1.91328 A118 1.85317 -0.00002 0.00013 -0.00012 0.00001 1.85317 A119 1.89514 0.00002 0.00012 0.00011 0.00024 1.89538 A120 1.92755 0.00000 0.00004 0.00007 0.00011 1.92766 A121 1.90701 -0.00001 0.00014 -0.00005 0.00009 1.90710 A122 1.88999 -0.00002 -0.00012 -0.00017 -0.00028 1.88971 A123 1.91435 0.00002 0.00000 0.00014 0.00014 1.91449 A124 1.89151 0.00001 -0.00007 0.00008 0.00000 1.89151 A125 1.97652 0.00000 0.00002 -0.00003 -0.00002 1.97650 A126 1.88240 -0.00000 0.00002 0.00002 0.00004 1.88244 A127 1.84867 0.00001 0.00003 -0.00002 0.00001 1.84867 A128 1.89123 -0.00000 -0.00002 -0.00005 -0.00007 1.89117 A129 1.93816 -0.00000 -0.00002 -0.00006 -0.00008 1.93808 A130 1.96483 -0.00002 -0.00003 -0.00002 -0.00005 1.96477 A131 1.85512 0.00001 -0.00020 0.00009 -0.00011 1.85501 D1 -2.91581 0.00001 0.00034 0.00012 0.00046 -2.91535 D2 1.25026 -0.00000 0.00016 0.00010 0.00026 1.25052 D3 -0.83551 0.00001 0.00024 0.00012 0.00036 -0.83515 D4 -0.83372 -0.00001 0.00022 0.00011 0.00033 -0.83339 D5 -2.95084 -0.00001 0.00004 0.00009 0.00013 -2.95071 D6 1.24658 -0.00000 0.00012 0.00010 0.00023 1.24681 D7 1.29359 -0.00000 0.00018 0.00010 0.00029 1.29388 D8 -0.82352 -0.00001 0.00001 0.00008 0.00009 -0.82343 D9 -2.90929 0.00000 0.00009 0.00009 0.00018 -2.90911 D10 -1.67179 0.00001 0.00011 0.00034 0.00045 -1.67133 D11 2.44924 0.00002 0.00009 0.00030 0.00038 2.44962 D12 0.39387 0.00002 0.00024 0.00035 0.00059 0.39446 D13 0.91088 -0.00001 -0.00084 -0.00013 -0.00097 0.90990 D14 3.09115 -0.00000 -0.00077 -0.00014 -0.00091 3.09024 D15 -1.14166 -0.00001 -0.00085 -0.00014 -0.00099 -1.14264 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-1.08123 D53 1.18453 -0.00000 -0.00213 0.00003 -0.00210 1.18244 D54 -3.08719 0.00000 -0.00186 0.00003 -0.00182 -3.08901 D55 -0.92780 0.00000 -0.00161 0.00013 -0.00149 -0.92929 D56 -3.10696 -0.00002 -0.00185 0.00010 -0.00174 -3.10870 D57 1.10922 -0.00001 -0.00224 0.00010 -0.00214 1.10708 D58 3.10463 0.00001 -0.00131 0.00002 -0.00129 3.10334 D59 0.92547 -0.00001 -0.00154 -0.00001 -0.00155 0.92392 D60 -1.14153 -0.00000 -0.00193 -0.00001 -0.00194 -1.14348 D61 1.15347 0.00001 -0.00155 -0.00004 -0.00159 1.15188 D62 -1.02569 -0.00002 -0.00178 -0.00007 -0.00185 -1.02754 D63 -3.09270 -0.00001 -0.00217 -0.00007 -0.00224 -3.09494 D64 -2.57246 0.00004 0.00263 0.00161 0.00424 -2.56822 D65 -0.50791 0.00001 0.00245 0.00146 0.00391 -0.50400 D66 1.63644 0.00002 0.00268 0.00160 0.00428 1.64072 D67 1.46290 0.00001 -0.00224 -0.00082 -0.00305 1.45985 D68 -0.68678 0.00001 -0.00226 -0.00065 -0.00290 -0.68968 D69 -2.77780 0.00001 -0.00227 -0.00073 -0.00300 -2.78080 D70 -0.56655 -0.00000 -0.00221 -0.00103 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1.06061 D89 -0.94594 0.00002 0.00883 0.00001 0.00887 -0.93706 D90 -1.11928 0.00004 0.01066 0.00005 0.01067 -1.10861 D91 -3.11545 0.00003 0.00915 0.00001 0.00916 -3.10628 D92 3.14137 0.00001 0.01029 0.00001 0.01029 -3.13153 D93 1.14520 0.00000 0.00879 -0.00003 0.00878 1.15398 D94 0.94895 -0.00000 -0.00093 -0.00098 -0.00192 0.94704 D95 -1.29505 -0.00000 -0.00110 -0.00098 -0.00209 -1.29714 D96 2.97647 -0.00000 -0.00087 -0.00091 -0.00178 2.97469 D97 1.21612 0.00000 0.00048 0.00026 0.00074 1.21685 D98 -2.84937 0.00000 0.00059 0.00022 0.00081 -2.84856 D99 -0.82161 0.00000 0.00058 0.00018 0.00075 -0.82085 D100 -2.90523 -0.00000 0.00043 0.00007 0.00049 -2.90473 D101 -0.68752 -0.00001 0.00054 0.00003 0.00056 -0.68696 D102 1.34023 -0.00001 0.00052 -0.00001 0.00051 1.34075 D103 -0.81547 -0.00000 0.00049 0.00010 0.00059 -0.81488 D104 1.40223 -0.00000 0.00061 0.00006 0.00066 1.40290 D105 -2.85319 -0.00001 0.00059 0.00002 0.00061 -2.85258 D106 2.47594 -0.00001 -0.00170 0.00002 -0.00168 2.47425 D107 0.35340 0.00001 -0.00155 0.00028 -0.00126 0.35213 D108 -1.73119 0.00001 -0.00165 0.00022 -0.00143 -1.73262 D109 0.97939 0.00000 0.00060 0.00004 0.00064 0.98002 D110 -1.11592 -0.00000 0.00046 0.00001 0.00047 -1.11546 D111 3.11708 -0.00001 0.00047 0.00003 0.00050 3.11758 D112 -1.15990 0.00000 -0.00124 -0.00001 -0.00125 -1.16115 D113 0.99487 0.00001 -0.00129 0.00003 -0.00126 0.99361 D114 3.08453 0.00001 -0.00128 -0.00003 -0.00131 3.08322 D115 0.98930 -0.00003 -0.00113 0.00001 -0.00112 0.98818 D116 -3.13911 -0.00002 -0.00118 0.00005 -0.00113 -3.14024 D117 -1.04945 -0.00002 -0.00117 -0.00001 -0.00118 -1.05063 D118 2.97188 -0.00000 -0.00111 0.00002 -0.00109 2.97079 D119 -1.15653 0.00001 -0.00116 0.00006 -0.00110 -1.15763 D120 0.93313 0.00000 -0.00115 0.00001 -0.00115 0.93198 D121 -0.22397 0.00001 -0.00086 0.00005 -0.00081 -0.22478 D122 1.86380 0.00000 -0.00086 0.00004 -0.00081 1.86298 D123 -2.28649 0.00001 -0.00094 0.00007 -0.00087 -2.28736 D124 2.02539 -0.00000 -0.00075 -0.00005 -0.00080 2.02459 D125 -2.17004 -0.00001 -0.00074 -0.00005 -0.00080 -2.17083 D126 -0.03714 -0.00000 -0.00083 -0.00002 -0.00085 -0.03798 D127 -2.20728 0.00000 -0.00091 -0.00002 -0.00094 -2.20822 D128 -0.11952 -0.00000 -0.00091 -0.00003 -0.00094 -0.12046 D129 2.01338 0.00000 -0.00099 0.00000 -0.00099 2.01239 D130 -1.04034 -0.00000 -0.00067 -0.00014 -0.00081 -1.04115 D131 1.09386 -0.00000 -0.00066 -0.00019 -0.00086 1.09301 D132 3.13227 -0.00000 -0.00056 -0.00018 -0.00074 3.13152 D133 2.99384 0.00000 -0.00087 -0.00023 -0.00110 2.99273 D134 -1.15514 0.00000 -0.00087 -0.00028 -0.00115 -1.15629 D135 0.88326 0.00000 -0.00077 -0.00027 -0.00104 0.88222 D136 0.93520 -0.00000 -0.00082 -0.00024 -0.00106 0.93414 D137 3.06941 -0.00000 -0.00081 -0.00029 -0.00110 3.06830 D138 -1.17538 -0.00000 -0.00071 -0.00028 -0.00099 -1.17637 D139 -0.78238 0.00000 0.00104 0.00023 0.00127 -0.78111 D140 -2.93735 -0.00000 0.00103 0.00017 0.00119 -2.93615 D141 1.29296 -0.00000 0.00106 0.00019 0.00125 1.29421 D142 -2.93348 0.00001 0.00098 0.00022 0.00120 -2.93228 D143 1.19474 0.00000 0.00097 0.00016 0.00113 1.19587 D144 -0.85814 0.00000 0.00100 0.00018 0.00119 -0.85695 D145 1.25362 0.00000 0.00099 0.00021 0.00120 1.25483 D146 -0.90135 -0.00000 0.00098 0.00015 0.00113 -0.90022 D147 -2.95423 -0.00000 0.00101 0.00018 0.00119 -2.95304 D148 2.87214 -0.00000 0.00080 -0.00032 0.00049 2.87263 D149 -1.36941 -0.00000 0.00091 -0.00028 0.00063 -1.36878 D150 -1.27000 -0.00000 0.00076 -0.00028 0.00048 -1.26952 D151 0.77164 -0.00000 0.00086 -0.00024 0.00062 0.77226 D152 0.83528 0.00000 0.00076 -0.00023 0.00053 0.83581 D153 2.87692 0.00000 0.00087 -0.00020 0.00067 2.87759 D154 1.13402 0.00000 0.00050 0.00002 0.00052 1.13454 D155 -2.97833 0.00001 0.00039 0.00004 0.00043 -2.97790 D156 -0.94234 0.00000 0.00049 0.00002 0.00051 -0.94183 D157 -0.95071 0.00001 0.00070 0.00002 0.00072 -0.94998 D158 -3.08006 0.00000 0.00050 0.00011 0.00061 -3.07945 D159 1.12403 0.00000 0.00066 0.00002 0.00069 1.12472 D160 -3.08230 0.00002 0.00057 0.00006 0.00062 -3.08168 D161 1.07153 0.00001 0.00037 0.00015 0.00051 1.07204 D162 -1.00756 0.00001 0.00053 0.00005 0.00059 -1.00698 D163 1.07674 0.00002 0.00080 0.00004 0.00084 1.07757 D164 -1.05261 0.00000 0.00059 0.00013 0.00072 -1.05189 D165 -3.13171 0.00000 0.00076 0.00004 0.00080 -3.13091 D166 -2.93788 -0.00000 -0.00055 -0.00051 -0.00106 -2.93894 D167 -0.80516 -0.00000 -0.00031 -0.00045 -0.00076 -0.80591 D168 1.29373 -0.00000 -0.00057 -0.00044 -0.00101 1.29272 D169 1.08986 0.00002 0.00043 0.00064 0.00107 1.09092 D170 -3.07176 0.00000 0.00061 0.00068 0.00130 -3.07046 D171 -1.03832 0.00001 0.00057 0.00063 0.00120 -1.03711 D172 3.01457 -0.00001 -0.00052 -0.00071 -0.00123 3.01334 D173 0.89375 -0.00000 -0.00059 -0.00056 -0.00115 0.89260 D174 -1.19464 -0.00001 -0.00063 -0.00061 -0.00123 -1.19587 D175 -1.01000 -0.00001 -0.00068 -0.00002 -0.00070 -1.01070 D176 -3.06420 0.00001 -0.00077 0.00016 -0.00061 -3.06481 D177 1.06072 0.00001 -0.00076 0.00010 -0.00066 1.06007 D178 -3.07951 -0.00003 -0.00079 -0.00012 -0.00091 -3.08042 D179 1.14947 -0.00001 -0.00089 0.00007 -0.00082 1.14865 D180 -1.00879 -0.00001 -0.00088 0.00001 -0.00087 -1.00966 D181 1.06563 -0.00002 -0.00083 -0.00004 -0.00086 1.06477 D182 -0.98857 0.00000 -0.00093 0.00015 -0.00077 -0.98934 D183 3.13635 -0.00000 -0.00091 0.00009 -0.00082 3.13553 D184 1.02543 0.00001 0.00058 0.00014 0.00072 1.02615 D185 3.08235 0.00001 0.00051 0.00011 0.00061 3.08296 D186 -1.15074 0.00001 0.00047 0.00011 0.00058 -1.15015 D187 3.11727 0.00001 0.00043 0.00021 0.00064 3.11791 D188 -1.10899 0.00000 0.00035 0.00018 0.00053 -1.10846 D189 0.94110 0.00000 0.00032 0.00019 0.00050 0.94161 D190 -1.01988 0.00001 0.00055 0.00015 0.00070 -1.01919 D191 1.03704 0.00000 0.00047 0.00012 0.00059 1.03763 D192 3.08714 0.00000 0.00044 0.00012 0.00056 3.08770 D193 0.95732 0.00000 0.00015 -0.00006 0.00009 0.95740 D194 3.08550 0.00000 0.00026 -0.00020 0.00006 3.08556 D195 -1.12488 0.00000 0.00043 -0.00012 0.00031 -1.12457 D196 3.03647 0.00000 0.00022 -0.00016 0.00007 3.03654 D197 -1.11853 -0.00000 0.00033 -0.00029 0.00004 -1.11849 D198 0.95427 0.00000 0.00050 -0.00021 0.00029 0.95456 D199 -1.12098 0.00000 0.00021 -0.00014 0.00007 -1.12092 D200 1.00720 0.00000 0.00032 -0.00028 0.00004 1.00724 D201 3.08001 0.00000 0.00049 -0.00020 0.00029 3.08030 D202 3.11183 0.00001 0.00093 0.00012 0.00105 3.11288 D203 0.99454 0.00000 0.00068 0.00020 0.00087 0.99541 D204 -1.11105 0.00001 0.00071 0.00024 0.00095 -1.11010 D205 -1.45623 -0.00002 -0.00153 -0.00128 -0.00281 -1.45903 D206 2.74560 -0.00001 -0.00143 -0.00115 -0.00258 2.74301 D207 0.69426 -0.00002 -0.00167 -0.00126 -0.00293 0.69133 D208 -1.37523 -0.00001 0.00035 0.00010 0.00045 -1.37478 D209 2.83021 -0.00000 0.00064 0.00005 0.00069 2.83090 D210 2.85198 0.00001 0.00045 0.00029 0.00074 2.85272 D211 0.77424 0.00002 0.00075 0.00023 0.00097 0.77521 D212 0.76417 0.00001 0.00046 0.00023 0.00069 0.76486 D213 -1.31357 0.00001 0.00076 0.00017 0.00093 -1.31265 Item Value Threshold Converged? Maximum Force 0.000127 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.018095 0.010000 NO RMS Displacement 0.002990 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888421 1.451123 0.066759 2 6 0 -0.448940 0.700019 0.139430 3 8 0 1.863918 0.575444 -0.526652 4 6 0 0.855258 2.731801 -0.783769 5 6 0 -1.619804 1.646246 0.458554 6 8 0 -0.360522 -0.303066 1.140239 7 6 0 2.676051 -0.143161 0.338530 8 6 0 -0.297946 3.636437 -0.335818 9 7 0 2.122733 3.468799 -0.783854 10 8 0 -2.897833 0.972157 0.454582 11 6 0 -1.653996 2.922914 -0.410570 12 8 0 3.820013 0.695464 0.599396 13 6 0 3.113487 -1.461639 -0.348563 14 6 0 -3.346389 0.378647 -0.725939 15 7 0 -2.744907 3.841621 -0.073959 16 6 0 5.093515 0.105427 0.822825 17 6 0 4.333421 -1.164307 -1.235337 18 8 0 2.070524 -2.046582 -1.097298 19 8 0 -2.815899 -0.930197 -0.936630 20 6 0 -4.876746 0.270807 -0.659642 21 6 0 5.524235 -0.859378 -0.326259 22 6 0 5.212852 -0.547121 2.204545 23 7 0 4.521786 -2.262971 -2.188418 24 6 0 -3.076446 -1.838545 0.146159 25 6 0 -5.280143 -0.711979 0.437695 26 8 0 -5.437209 1.554074 -0.452748 27 8 0 6.550352 -0.323120 -1.157286 28 8 0 4.995692 0.452109 3.183677 29 6 0 -4.592645 -2.062348 0.233331 30 6 0 -2.246767 -3.086027 -0.142119 31 8 0 -6.699580 -0.828388 0.389851 32 8 0 -4.975277 -2.878068 1.348038 33 7 0 -0.828502 -2.715389 -0.228781 34 1 0 1.202882 1.712204 1.087405 35 1 0 -0.611784 0.248681 -0.847180 36 1 0 0.669128 2.424278 -1.823317 37 1 0 -1.516078 1.952493 1.507549 38 1 0 -0.448437 -1.193515 0.713674 39 1 0 2.149739 -0.339132 1.278076 40 1 0 -0.119084 3.971052 0.699997 41 1 0 -0.324455 4.536600 -0.956758 42 1 0 2.871316 2.797917 -0.961279 43 1 0 2.299827 3.814390 0.161282 44 1 0 -1.805995 2.632367 -1.459968 45 1 0 3.422350 -2.165058 0.447656 46 1 0 -3.043534 0.941044 -1.614852 47 1 0 -2.634391 4.144191 0.895299 48 1 0 -3.627510 3.328172 -0.100210 49 1 0 5.777870 0.961656 0.813880 50 1 0 4.113553 -0.265131 -1.820141 51 1 0 2.530290 -2.397742 -1.890381 52 1 0 -5.210438 -0.143224 -1.624681 53 1 0 5.867075 -1.814350 0.114414 54 1 0 4.490227 -1.373467 2.301455 55 1 0 6.222550 -0.987808 2.291983 56 1 0 5.150548 -1.967285 -2.931699 57 1 0 4.968972 -3.058131 -1.730406 58 1 0 -2.721330 -1.395016 1.082507 59 1 0 -4.962580 -0.305564 1.408567 60 1 0 -6.372443 1.406132 -0.233492 61 1 0 7.341604 -0.181009 -0.614863 62 1 0 4.954761 0.021181 4.050373 63 1 0 -4.956073 -2.502416 -0.707889 64 1 0 -2.371337 -3.782565 0.694880 65 1 0 -2.623912 -3.581003 -1.053130 66 1 0 -6.937090 -1.475285 1.074362 67 1 0 -4.877871 -3.807352 1.093574 68 1 0 -0.614508 -2.298457 -1.131342 69 1 0 -0.209540 -3.515361 -0.130494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2196613 0.0667337 0.0576824 567 basis functions, 1068 primitive gaussians, 567 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4071.7204488348 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1753.93068885 A.U. after 7 cycles Convg = 0.8856D-08 -V/T = 2.0088 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000060013 RMS 0.000012175 Step number 84 out of a maximum of 414 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.77D-01 RLast= 3.05D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00126 0.00268 0.00283 0.00320 0.00357 Eigenvalues --- 0.00395 0.00504 0.00536 0.00603 0.00662 Eigenvalues --- 0.00683 0.00738 0.00779 0.00838 0.00981 Eigenvalues --- 0.01039 0.01198 0.01230 0.01324 0.01332 Eigenvalues --- 0.01446 0.01586 0.01693 0.01862 0.02156 Eigenvalues --- 0.02532 0.02765 0.03001 0.03080 0.03332 Eigenvalues --- 0.03424 0.03906 0.03986 0.04105 0.04172 Eigenvalues --- 0.04278 0.04294 0.04339 0.04384 0.04482 Eigenvalues --- 0.04567 0.04688 0.04764 0.04798 0.04819 Eigenvalues --- 0.04892 0.04939 0.05011 0.05083 0.05127 Eigenvalues --- 0.05173 0.05242 0.05267 0.05365 0.05438 Eigenvalues --- 0.05483 0.05582 0.05668 0.05732 0.05831 Eigenvalues --- 0.05935 0.06004 0.06044 0.06316 0.06487 Eigenvalues --- 0.06527 0.06638 0.06769 0.06814 0.06844 Eigenvalues --- 0.07043 0.07104 0.07312 0.07479 0.07628 Eigenvalues --- 0.08043 0.08218 0.08485 0.08987 0.09078 Eigenvalues --- 0.09224 0.09959 0.10279 0.10475 0.10796 Eigenvalues --- 0.10888 0.11186 0.11990 0.12803 0.12922 Eigenvalues --- 0.13677 0.13745 0.14911 0.15319 0.15631 Eigenvalues --- 0.15837 0.15943 0.15975 0.16016 0.16035 Eigenvalues --- 0.16040 0.16077 0.16189 0.16280 0.16380 Eigenvalues --- 0.16423 0.16482 0.16538 0.16794 0.16983 Eigenvalues --- 0.17442 0.17595 0.18285 0.18383 0.18775 Eigenvalues --- 0.19362 0.19574 0.19776 0.19959 0.20377 Eigenvalues --- 0.20992 0.21320 0.21989 0.22065 0.22458 Eigenvalues --- 0.24900 0.25553 0.26098 0.26185 0.26582 Eigenvalues --- 0.26837 0.26945 0.27163 0.27304 0.27479 Eigenvalues --- 0.27691 0.28039 0.28834 0.29069 0.29628 Eigenvalues --- 0.30295 0.31912 0.33174 0.33937 0.34115 Eigenvalues --- 0.34160 0.34207 0.34286 0.34314 0.34326 Eigenvalues --- 0.34339 0.34399 0.34418 0.34434 0.34457 Eigenvalues --- 0.34467 0.34566 0.34601 0.34616 0.34715 Eigenvalues --- 0.34762 0.34914 0.35080 0.35342 0.35541 Eigenvalues --- 0.35996 0.36037 0.36400 0.36805 0.37588 Eigenvalues --- 0.38055 0.38814 0.39365 0.39855 0.40876 Eigenvalues --- 0.41181 0.41594 0.41680 0.41997 0.42421 Eigenvalues --- 0.42802 0.43554 0.43917 0.43992 0.44064 Eigenvalues --- 0.44067 0.44130 0.44230 0.44566 0.46369 Eigenvalues --- 0.47892 0.49216 0.51398 0.51466 0.51510 Eigenvalues --- 0.51536 0.51638 0.52019 0.53507 0.85689 Eigenvalues --- 1.435661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.207 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14608 0.18918 -0.47765 0.11688 0.22903 DIIS coeff's: -0.22066 -0.14426 0.13179 0.10474 -0.04840 DIIS coeff's: -0.02485 -0.01101 0.01001 0.01980 -0.01085 DIIS coeff's: -0.01480 -0.00589 0.00090 0.00996 Cosine: 0.751 > 0.500 Length: 1.741 GDIIS step was calculated using 19 of the last 84 vectors. Iteration 1 RMS(Cart)= 0.00151046 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90181 0.00002 -0.00003 0.00001 -0.00001 2.90179 R2 2.71920 -0.00001 0.00002 -0.00008 -0.00006 2.71914 R3 2.90590 0.00002 0.00006 0.00000 0.00006 2.90596 R4 2.07764 0.00001 0.00002 0.00001 0.00002 2.07766 R5 2.90803 0.00002 -0.00003 0.00008 0.00005 2.90809 R6 2.68289 0.00002 0.00011 0.00001 0.00012 2.68301 R7 2.07322 0.00001 0.00000 0.00001 0.00001 2.07323 R8 2.62154 0.00004 0.00013 0.00010 0.00023 2.62177 R9 2.89622 -0.00001 -0.00001 -0.00001 -0.00003 2.89620 R10 2.77066 -0.00001 0.00000 -0.00000 0.00000 2.77066 R11 2.07859 -0.00000 0.00000 0.00000 0.00001 2.07860 R12 2.73049 -0.00002 -0.00005 -0.00007 -0.00011 2.73037 R13 2.91926 0.00004 0.00009 -0.00003 0.00006 2.91932 R14 2.07435 0.00000 0.00001 0.00000 0.00001 2.07436 R15 1.87320 -0.00001 -0.00002 -0.00002 -0.00004 1.87316 R16 2.72540 -0.00006 -0.00019 -0.00011 -0.00030 2.72510 R17 2.92867 -0.00001 -0.00010 0.00000 -0.00010 2.92857 R18 2.06850 -0.00000 -0.00001 -0.00001 -0.00001 2.06849 R19 2.89910 -0.00005 -0.00009 -0.00001 -0.00010 2.89899 R20 2.08459 0.00001 0.00003 -0.00001 0.00002 2.08461 R21 2.06712 -0.00000 -0.00004 0.00001 -0.00003 2.06709 R22 1.92895 -0.00000 0.00001 -0.00002 -0.00001 1.92893 R23 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93093 R24 2.63689 0.00000 -0.00002 0.00001 -0.00001 2.63687 R25 2.76922 -0.00005 -0.00004 -0.00006 -0.00010 2.76912 R26 2.07763 -0.00001 -0.00006 0.00002 -0.00004 2.07759 R27 2.68572 0.00002 0.00007 0.00003 0.00010 2.68582 R28 2.90491 0.00001 -0.00000 -0.00002 -0.00002 2.90489 R29 2.66615 0.00001 -0.00002 0.00003 0.00002 2.66616 R30 2.09082 -0.00000 0.00003 -0.00003 -0.00000 2.09082 R31 2.69833 0.00002 -0.00002 0.00004 0.00002 2.69835 R32 2.90183 -0.00001 -0.00007 0.00004 -0.00004 2.90180 R33 2.06852 -0.00001 0.00000 -0.00001 -0.00000 2.06851 R34 1.93013 0.00002 0.00013 -0.00004 0.00009 1.93023 R35 1.93021 0.00002 0.00002 0.00003 0.00006 1.93027 R36 2.94989 -0.00002 -0.00006 -0.00004 -0.00010 2.94978 R37 2.89641 0.00001 0.00001 0.00001 0.00002 2.89643 R38 2.07143 -0.00000 0.00000 -0.00001 -0.00001 2.07142 R39 2.88915 0.00000 0.00004 -0.00004 0.00000 2.88915 R40 2.77147 0.00002 -0.00001 0.00002 0.00001 2.77147 R41 2.06910 -0.00000 0.00002 -0.00002 0.00000 2.06911 R42 1.85509 0.00000 -0.00003 0.00001 -0.00002 1.85507 R43 2.71583 -0.00001 -0.00007 -0.00000 -0.00007 2.71575 R44 2.88624 -0.00000 0.00002 -0.00002 -0.00000 2.88624 R45 2.67495 0.00003 0.00011 0.00000 0.00011 2.67506 R46 2.08219 -0.00001 -0.00004 0.00000 -0.00003 2.08216 R47 2.69317 -0.00000 0.00000 -0.00000 0.00000 2.69317 R48 2.09044 -0.00000 -0.00002 0.00001 -0.00002 2.09042 R49 2.67536 -0.00000 -0.00001 -0.00001 -0.00002 2.67534 R50 2.08250 -0.00000 -0.00002 0.00002 -0.00000 2.08249 R51 2.08842 0.00000 -0.00000 0.00001 0.00001 2.08842 R52 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-0.00000 0.00003 0.00021 0.00024 -2.93203 D143 1.19587 0.00000 -0.00006 0.00027 0.00022 1.19608 D144 -0.85695 -0.00000 -0.00001 0.00025 0.00024 -0.85671 D145 1.25483 -0.00000 0.00016 0.00011 0.00027 1.25509 D146 -0.90022 0.00000 0.00007 0.00017 0.00024 -0.89998 D147 -2.95304 0.00000 0.00012 0.00016 0.00027 -2.95277 D148 2.87263 -0.00001 0.00026 -0.00043 -0.00018 2.87245 D149 -1.36878 -0.00001 0.00026 -0.00044 -0.00018 -1.36896 D150 -1.26952 0.00000 0.00037 -0.00052 -0.00015 -1.26967 D151 0.77226 -0.00000 0.00037 -0.00053 -0.00016 0.77210 D152 0.83581 -0.00000 0.00026 -0.00044 -0.00017 0.83564 D153 2.87759 -0.00000 0.00026 -0.00044 -0.00018 2.87741 D154 1.13454 -0.00001 0.00005 0.00000 0.00005 1.13459 D155 -2.97790 -0.00001 0.00002 0.00005 0.00008 -2.97782 D156 -0.94183 -0.00000 -0.00002 0.00008 0.00006 -0.94177 D157 -0.94998 -0.00000 -0.00010 0.00008 -0.00001 -0.95000 D158 -3.07945 -0.00000 -0.00005 -0.00001 -0.00006 -3.07951 D159 1.12472 -0.00001 -0.00019 0.00008 -0.00011 1.12461 D160 -3.08168 0.00001 0.00003 0.00007 0.00010 -3.08158 D161 1.07204 0.00001 0.00008 -0.00003 0.00005 1.07209 D162 -1.00698 0.00001 -0.00006 0.00006 0.00000 -1.00697 D163 1.07757 0.00001 -0.00000 0.00010 0.00010 1.07767 D164 -1.05189 0.00000 0.00004 0.00000 0.00005 -1.05184 D165 -3.13091 0.00000 -0.00010 0.00009 -0.00000 -3.13091 D166 -2.93894 -0.00000 -0.00005 -0.00016 -0.00020 -2.93914 D167 -0.80591 -0.00000 -0.00021 -0.00010 -0.00031 -0.80622 D168 1.29272 0.00000 -0.00010 -0.00018 -0.00028 1.29244 D169 1.09092 0.00001 0.00026 0.00036 0.00063 1.09155 D170 -3.07046 0.00000 0.00038 0.00039 0.00076 -3.06970 D171 -1.03711 0.00001 0.00033 0.00038 0.00071 -1.03640 D172 3.01334 -0.00001 -0.00007 -0.00055 -0.00063 3.01271 D173 0.89260 -0.00001 0.00003 -0.00060 -0.00057 0.89204 D174 -1.19587 -0.00001 -0.00001 -0.00058 -0.00060 -1.19647 D175 -1.01070 0.00000 0.00008 0.00001 0.00009 -1.01061 D176 -3.06481 -0.00000 0.00007 -0.00006 0.00001 -3.06480 D177 1.06007 0.00000 0.00004 0.00001 0.00005 1.06012 D178 -3.08042 -0.00001 0.00005 -0.00005 -0.00000 -3.08042 D179 1.14865 -0.00001 0.00004 -0.00012 -0.00008 1.14858 D180 -1.00966 -0.00001 0.00001 -0.00004 -0.00003 -1.00969 D181 1.06477 -0.00000 0.00007 -0.00000 0.00007 1.06484 D182 -0.98934 -0.00000 0.00007 -0.00007 -0.00000 -0.98935 D183 3.13553 0.00000 0.00004 0.00000 0.00004 3.13557 D184 1.02615 0.00000 -0.00008 -0.00007 -0.00015 1.02599 D185 3.08296 0.00000 -0.00006 -0.00003 -0.00009 3.08287 D186 -1.15015 0.00000 -0.00003 -0.00011 -0.00013 -1.15029 D187 3.11791 0.00000 -0.00013 -0.00002 -0.00015 3.11775 D188 -1.10846 0.00001 -0.00010 0.00002 -0.00009 -1.10855 D189 0.94161 0.00000 -0.00007 -0.00006 -0.00013 0.94148 D190 -1.01919 -0.00000 -0.00007 -0.00012 -0.00019 -1.01937 D191 1.03763 -0.00000 -0.00004 -0.00008 -0.00012 1.03751 D192 3.08770 -0.00000 -0.00001 -0.00016 -0.00017 3.08753 D193 0.95740 0.00000 -0.00000 -0.00007 -0.00008 0.95733 D194 3.08556 -0.00001 0.00005 -0.00009 -0.00004 3.08552 D195 -1.12457 -0.00000 0.00015 -0.00014 0.00001 -1.12455 D196 3.03654 0.00001 -0.00004 0.00003 -0.00000 3.03653 D197 -1.11849 0.00000 0.00001 0.00002 0.00003 -1.11846 D198 0.95456 0.00000 0.00012 -0.00003 0.00009 0.95465 D199 -1.12092 0.00000 -0.00002 -0.00000 -0.00002 -1.12094 D200 1.00724 -0.00000 0.00003 -0.00002 0.00001 1.00726 D201 3.08030 0.00000 0.00013 -0.00007 0.00007 3.08037 D202 3.11288 0.00001 0.00008 0.00031 0.00039 3.11327 D203 0.99541 -0.00000 0.00008 0.00026 0.00034 0.99575 D204 -1.11010 0.00001 0.00020 0.00022 0.00042 -1.10968 D205 -1.45903 -0.00001 0.00010 -0.00086 -0.00077 -1.45980 D206 2.74301 -0.00000 0.00009 -0.00092 -0.00084 2.74218 D207 0.69133 -0.00001 0.00000 -0.00088 -0.00087 0.69046 D208 -1.37478 -0.00001 -0.00008 -0.00004 -0.00013 -1.37491 D209 2.83090 -0.00000 0.00007 0.00001 0.00008 2.83098 D210 2.85272 0.00000 -0.00008 0.00001 -0.00006 2.85266 D211 0.77521 0.00001 0.00008 0.00007 0.00015 0.77536 D212 0.76486 -0.00000 -0.00007 -0.00003 -0.00009 0.76477 D213 -1.31265 0.00000 0.00009 0.00003 0.00011 -1.31253 Item Value Threshold Converged? Maximum Force 0.000060 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.007001 0.010000 YES RMS Displacement 0.001510 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4389 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5377 -DE/DX = 0.0 ! ! R4 R(1,34) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5389 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4197 -DE/DX = 0.0 ! ! R7 R(2,35) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3873 -DE/DX = 0.0 ! ! R9 R(4,8) 1.5326 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4662 -DE/DX = 0.0 ! ! R11 R(4,36) 1.0999 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4449 -DE/DX = 0.0 ! ! R13 R(5,11) 1.5448 -DE/DX = 0.0 ! ! R14 R(5,37) 1.0977 -DE/DX = 0.0 ! ! R15 R(6,38) 0.9913 -DE/DX = 0.0 ! ! R16 R(7,12) 1.4422 -DE/DX = -0.0001 ! ! R17 R(7,13) 1.5498 -DE/DX = 0.0 ! ! R18 R(7,39) 1.0946 -DE/DX = 0.0 ! ! R19 R(8,11) 1.5341 -DE/DX = 0.0 ! ! R20 R(8,40) 1.1031 -DE/DX = 0.0 ! ! R21 R(8,41) 1.0939 -DE/DX = 0.0 ! ! R22 R(9,42) 1.0208 -DE/DX = 0.0 ! ! R23 R(9,43) 1.0218 -DE/DX = 0.0 ! ! R24 R(10,14) 1.3954 -DE/DX = 0.0 ! ! R25 R(11,15) 1.4654 -DE/DX = -0.0001 ! ! R26 R(11,44) 1.0994 -DE/DX = 0.0 ! ! R27 R(12,16) 1.4212 -DE/DX = 0.0 ! ! R28 R(13,17) 1.5372 -DE/DX = 0.0 ! ! R29 R(13,18) 1.4109 -DE/DX = 0.0 ! ! R30 R(13,45) 1.1064 -DE/DX = 0.0 ! ! R31 R(14,19) 1.4279 -DE/DX = 0.0 ! ! R32 R(14,20) 1.5356 -DE/DX = 0.0 ! ! R33 R(14,46) 1.0946 -DE/DX = 0.0 ! ! R34 R(15,47) 1.0214 -DE/DX = 0.0 ! ! R35 R(15,48) 1.0214 -DE/DX = 0.0 ! ! R36 R(16,21) 1.561 -DE/DX = 0.0 ! ! R37 R(16,22) 1.5327 -DE/DX = 0.0 ! ! R38 R(16,49) 1.0962 -DE/DX = 0.0 ! ! R39 R(17,21) 1.5289 -DE/DX = 0.0 ! ! R40 R(17,23) 1.4666 -DE/DX = 0.0 ! ! R41 R(17,50) 1.0949 -DE/DX = 0.0 ! ! R42 R(18,51) 0.9817 -DE/DX = 0.0 ! ! R43 R(19,24) 1.4372 -DE/DX = 0.0 ! ! R44 R(20,25) 1.5273 -DE/DX = 0.0 ! ! R45 R(20,26) 1.4155 -DE/DX = 0.0 ! ! R46 R(20,52) 1.1019 -DE/DX = 0.0 ! ! R47 R(21,27) 1.4252 -DE/DX = 0.0 ! ! R48 R(21,53) 1.1062 -DE/DX = 0.0 ! ! R49 R(22,28) 1.4157 -DE/DX = 0.0 ! ! R50 R(22,54) 1.102 -DE/DX = 0.0 ! ! R51 R(22,55) 1.1051 -DE/DX = 0.0 ! ! R52 R(23,56) 1.0175 -DE/DX = 0.0 ! ! R53 R(23,57) 1.0208 -DE/DX = 0.0 ! ! R54 R(24,29) 1.5351 -DE/DX = 0.0 ! ! R55 R(24,30) 1.5257 -DE/DX = 0.0 ! ! R56 R(24,58) 1.0952 -DE/DX = 0.0 ! ! R57 R(25,29) 1.529 -DE/DX = 0.0 ! ! R58 R(25,31) 1.425 -DE/DX = 0.0 ! ! R59 R(25,59) 1.0994 -DE/DX = 0.0 ! ! R60 R(26,60) 0.9719 -DE/DX = 0.0 ! ! R61 R(27,61) 0.9698 -DE/DX = 0.0 ! ! R62 R(28,62) 0.9688 -DE/DX = 0.0 ! ! R63 R(29,32) 1.4333 -DE/DX = 0.0 ! ! R64 R(29,63) 1.1007 -DE/DX = 0.0 ! ! R65 R(30,33) 1.4685 -DE/DX = 0.0 ! ! R66 R(30,64) 1.096 -DE/DX = 0.0 ! ! R67 R(30,65) 1.1033 -DE/DX = 0.0 ! ! R68 R(31,66) 0.9713 -DE/DX = 0.0 ! ! R69 R(32,67) 0.9684 -DE/DX = 0.0 ! ! R70 R(33,68) 1.017 -DE/DX = 0.0 ! ! R71 R(33,69) 1.0162 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1961 -DE/DX = 0.0 ! ! A2 A(2,1,4) 114.5044 -DE/DX = 0.0 ! ! A3 A(2,1,34) 108.7428 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.0587 -DE/DX = 0.0 ! ! A5 A(3,1,34) 109.4784 -DE/DX = 0.0 ! ! A6 A(4,1,34) 108.7756 -DE/DX = 0.0 ! ! A7 A(1,2,5) 111.8206 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.9483 -DE/DX = 0.0 ! ! A9 A(1,2,35) 106.7347 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.6114 -DE/DX = 0.0 ! ! A11 A(5,2,35) 109.0573 -DE/DX = 0.0 ! ! A12 A(6,2,35) 110.6415 -DE/DX = 0.0 ! ! A13 A(1,3,7) 117.0594 -DE/DX = 0.0 ! ! A14 A(1,4,8) 110.2521 -DE/DX = 0.0 ! ! A15 A(1,4,9) 113.5799 -DE/DX = 0.0 ! ! A16 A(1,4,36) 107.07 -DE/DX = 0.0 ! ! A17 A(8,4,9) 110.719 -DE/DX = 0.0 ! ! A18 A(8,4,36) 108.2962 -DE/DX = 0.0 ! ! A19 A(9,4,36) 106.6645 -DE/DX = 0.0 ! ! A20 A(2,5,10) 112.6782 -DE/DX = 0.0 ! ! A21 A(2,5,11) 114.0997 -DE/DX = 0.0 ! ! A22 A(2,5,37) 107.3271 -DE/DX = 0.0 ! ! A23 A(10,5,11) 111.3722 -DE/DX = 0.0 ! ! A24 A(10,5,37) 102.4955 -DE/DX = 0.0 ! ! A25 A(11,5,37) 108.0095 -DE/DX = 0.0 ! ! A26 A(2,6,38) 109.0146 -DE/DX = 0.0 ! ! A27 A(3,7,12) 106.0187 -DE/DX = 0.0 ! ! A28 A(3,7,13) 109.2342 -DE/DX = 0.0 ! ! A29 A(3,7,39) 110.2777 -DE/DX = 0.0 ! ! A30 A(12,7,13) 110.5487 -DE/DX = 0.0 ! ! A31 A(12,7,39) 109.2832 -DE/DX = 0.0 ! ! A32 A(13,7,39) 111.3429 -DE/DX = 0.0 ! ! A33 A(4,8,11) 112.1064 -DE/DX = 0.0 ! ! A34 A(4,8,40) 109.3592 -DE/DX = 0.0 ! ! A35 A(4,8,41) 109.7582 -DE/DX = 0.0 ! ! A36 A(11,8,40) 109.2781 -DE/DX = 0.0 ! ! A37 A(11,8,41) 109.4907 -DE/DX = 0.0 ! ! A38 A(40,8,41) 106.6982 -DE/DX = 0.0 ! ! A39 A(4,9,42) 107.6747 -DE/DX = 0.0 ! ! A40 A(4,9,43) 108.6499 -DE/DX = 0.0 ! ! A41 A(42,9,43) 104.8307 -DE/DX = 0.0 ! ! A42 A(5,10,14) 119.0182 -DE/DX = 0.0 ! ! A43 A(5,11,8) 109.718 -DE/DX = 0.0 ! ! A44 A(5,11,15) 113.9133 -DE/DX = 0.0001 ! ! A45 A(5,11,44) 108.7637 -DE/DX = 0.0 ! ! A46 A(8,11,15) 110.8087 -DE/DX = -0.0001 ! ! A47 A(8,11,44) 106.9552 -DE/DX = 0.0 ! ! A48 A(15,11,44) 106.3801 -DE/DX = 0.0 ! ! A49 A(7,12,16) 119.8532 -DE/DX = 0.0 ! ! A50 A(7,13,17) 108.3729 -DE/DX = 0.0 ! ! A51 A(7,13,18) 112.2932 -DE/DX = 0.0 ! ! A52 A(7,13,45) 107.4948 -DE/DX = 0.0 ! ! A53 A(17,13,18) 111.144 -DE/DX = 0.0 ! ! A54 A(17,13,45) 108.4557 -DE/DX = 0.0 ! ! A55 A(18,13,45) 108.9463 -DE/DX = 0.0 ! ! A56 A(10,14,19) 113.2836 -DE/DX = 0.0 ! ! A57 A(10,14,20) 108.2828 -DE/DX = 0.0 ! ! A58 A(10,14,46) 112.3067 -DE/DX = 0.0 ! ! A59 A(19,14,20) 108.195 -DE/DX = 0.0 ! ! A60 A(19,14,46) 104.3789 -DE/DX = 0.0 ! ! A61 A(20,14,46) 110.2965 -DE/DX = 0.0 ! ! A62 A(11,15,47) 108.8536 -DE/DX = -0.0001 ! ! A63 A(11,15,48) 108.7971 -DE/DX = 0.0 ! ! A64 A(47,15,48) 105.4737 -DE/DX = 0.0 ! ! A65 A(12,16,21) 112.8374 -DE/DX = 0.0 ! ! A66 A(12,16,22) 112.8452 -DE/DX = 0.0 ! ! A67 A(12,16,49) 103.5243 -DE/DX = 0.0 ! ! A68 A(21,16,22) 112.2702 -DE/DX = 0.0 ! ! A69 A(21,16,49) 107.7287 -DE/DX = 0.0 ! ! A70 A(22,16,49) 106.9362 -DE/DX = 0.0 ! ! A71 A(13,17,21) 108.2818 -DE/DX = 0.0 ! ! A72 A(13,17,23) 109.3851 -DE/DX = 0.0 ! ! A73 A(13,17,50) 107.9142 -DE/DX = 0.0 ! ! A74 A(21,17,23) 115.8352 -DE/DX = 0.0 ! ! A75 A(21,17,50) 108.0712 -DE/DX = 0.0 ! ! A76 A(23,17,50) 107.0914 -DE/DX = 0.0 ! ! A77 A(13,18,51) 103.3458 -DE/DX = 0.0 ! ! A78 A(14,19,24) 113.6297 -DE/DX = 0.0 ! ! A79 A(14,20,25) 109.842 -DE/DX = 0.0 ! ! A80 A(14,20,26) 109.7087 -DE/DX = 0.0 ! ! A81 A(14,20,52) 106.8814 -DE/DX = 0.0 ! ! A82 A(25,20,26) 111.9476 -DE/DX = 0.0 ! ! A83 A(25,20,52) 107.9075 -DE/DX = 0.0 ! ! A84 A(26,20,52) 110.4112 -DE/DX = 0.0 ! ! A85 A(16,21,17) 110.2464 -DE/DX = 0.0 ! ! A86 A(16,21,27) 113.287 -DE/DX = 0.0 ! ! A87 A(16,21,53) 109.0163 -DE/DX = 0.0 ! ! A88 A(17,21,27) 106.8054 -DE/DX = 0.0 ! ! A89 A(17,21,53) 107.8234 -DE/DX = 0.0 ! ! A90 A(27,21,53) 109.5105 -DE/DX = 0.0 ! ! A91 A(16,22,28) 108.1217 -DE/DX = 0.0 ! ! A92 A(16,22,54) 110.3326 -DE/DX = 0.0 ! ! A93 A(16,22,55) 108.1938 -DE/DX = 0.0 ! ! A94 A(28,22,54) 111.5828 -DE/DX = 0.0 ! ! A95 A(28,22,55) 111.5226 -DE/DX = 0.0 ! ! A96 A(54,22,55) 107.0456 -DE/DX = 0.0 ! ! A97 A(17,23,56) 109.6579 -DE/DX = 0.0 ! ! A98 A(17,23,57) 110.3787 -DE/DX = 0.0 ! ! A99 A(56,23,57) 106.4649 -DE/DX = 0.0 ! ! A100 A(19,24,29) 108.2999 -DE/DX = 0.0 ! ! A101 A(19,24,30) 106.0126 -DE/DX = 0.0 ! ! A102 A(19,24,58) 109.2314 -DE/DX = 0.0 ! ! A103 A(29,24,30) 115.3811 -DE/DX = 0.0 ! ! A104 A(29,24,58) 109.3132 -DE/DX = 0.0 ! ! A105 A(30,24,58) 108.4413 -DE/DX = 0.0 ! ! A106 A(20,25,29) 110.7014 -DE/DX = 0.0 ! ! A107 A(20,25,31) 106.9495 -DE/DX = 0.0 ! ! A108 A(20,25,59) 108.6823 -DE/DX = 0.0 ! ! A109 A(29,25,31) 111.7923 -DE/DX = 0.0 ! ! A110 A(29,25,59) 108.3391 -DE/DX = 0.0 ! ! A111 A(31,25,59) 110.3393 -DE/DX = 0.0 ! ! A112 A(20,26,60) 106.0202 -DE/DX = 0.0 ! ! A113 A(21,27,61) 108.4478 -DE/DX = 0.0 ! ! A114 A(22,28,62) 108.1351 -DE/DX = 0.0 ! ! A115 A(24,29,25) 108.8402 -DE/DX = 0.0 ! ! A116 A(24,29,32) 113.0045 -DE/DX = 0.0 ! ! A117 A(24,29,63) 109.623 -DE/DX = 0.0 ! ! A118 A(25,29,32) 106.179 -DE/DX = 0.0 ! ! A119 A(25,29,63) 108.5972 -DE/DX = 0.0 ! ! A120 A(32,29,63) 110.4468 -DE/DX = 0.0 ! ! A121 A(24,30,33) 109.2687 -DE/DX = 0.0 ! ! A122 A(24,30,64) 108.2723 -DE/DX = 0.0 ! ! A123 A(24,30,65) 109.6922 -DE/DX = 0.0 ! ! A124 A(33,30,64) 108.3757 -DE/DX = 0.0 ! ! A125 A(33,30,65) 113.2454 -DE/DX = 0.0 ! ! A126 A(64,30,65) 107.8558 -DE/DX = 0.0 ! ! A127 A(25,31,66) 105.9211 -DE/DX = 0.0 ! ! A128 A(29,32,67) 108.3558 -DE/DX = 0.0 ! ! A129 A(30,33,68) 111.0439 -DE/DX = 0.0 ! ! A130 A(30,33,69) 112.5731 -DE/DX = 0.0 ! ! A131 A(68,33,69) 106.2841 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -167.0372 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 71.6496 -DE/DX = 0.0 ! ! D3 D(3,1,2,35) -47.8506 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -47.7498 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -169.063 -DE/DX = 0.0 ! ! D6 D(4,1,2,35) 71.4368 -DE/DX = 0.0 ! ! D7 D(34,1,2,5) 74.1339 -DE/DX = 0.0 ! ! D8 D(34,1,2,6) -47.1793 -DE/DX = 0.0 ! ! D9 D(34,1,2,35) -166.6795 -DE/DX = 0.0 ! ! D10 D(2,1,3,7) -95.7603 -DE/DX = 0.0 ! ! D11 D(4,1,3,7) 140.353 -DE/DX = 0.0 ! ! D12 D(34,1,3,7) 22.601 -DE/DX = 0.0 ! ! D13 D(2,1,4,8) 52.1336 -DE/DX = 0.0 ! ! D14 D(2,1,4,9) 177.0579 -DE/DX = 0.0 ! ! D15 D(2,1,4,36) -65.4687 -DE/DX = 0.0 ! ! D16 D(3,1,4,8) 172.0571 -DE/DX = 0.0 ! ! D17 D(3,1,4,9) -63.0186 -DE/DX = 0.0 ! ! D18 D(3,1,4,36) 54.4548 -DE/DX = 0.0 ! ! D19 D(34,1,4,8) -69.7322 -DE/DX = 0.0 ! ! D20 D(34,1,4,9) 55.1921 -DE/DX = 0.0 ! ! D21 D(34,1,4,36) 172.6656 -DE/DX = 0.0 ! ! D22 D(1,2,5,10) 176.6205 -DE/DX = 0.0 ! ! D23 D(1,2,5,11) 48.3342 -DE/DX = 0.0 ! ! D24 D(1,2,5,37) -71.2929 -DE/DX = 0.0 ! ! D25 D(6,2,5,10) -62.4504 -DE/DX = 0.0 ! ! D26 D(6,2,5,11) 169.2632 -DE/DX = 0.0 ! ! D27 D(6,2,5,37) 49.6361 -DE/DX = 0.0 ! ! D28 D(35,2,5,10) 58.8157 -DE/DX = 0.0 ! ! D29 D(35,2,5,11) -69.4707 -DE/DX = 0.0 ! ! D30 D(35,2,5,37) 170.9022 -DE/DX = 0.0 ! ! D31 D(1,2,6,38) -115.8919 -DE/DX = 0.0 ! ! D32 D(5,2,6,38) 121.4567 -DE/DX = 0.0 ! ! D33 D(35,2,6,38) 1.1505 -DE/DX = 0.0 ! ! D34 D(1,3,7,12) -88.9113 -DE/DX = 0.0 ! ! D35 D(1,3,7,13) 151.9489 -DE/DX = 0.0 ! ! D36 D(1,3,7,39) 29.2759 -DE/DX = 0.0 ! ! D37 D(1,4,8,11) -57.1416 -DE/DX = 0.0 ! ! D38 D(1,4,8,40) 64.219 -DE/DX = 0.0 ! ! D39 D(1,4,8,41) -179.0497 -DE/DX = 0.0 ! ! D40 D(9,4,8,11) 176.3152 -DE/DX = 0.0 ! ! D41 D(9,4,8,40) -62.3242 -DE/DX = 0.0 ! ! D42 D(9,4,8,41) 54.4071 -DE/DX = 0.0 ! ! D43 D(36,4,8,11) 59.7007 -DE/DX = 0.0 ! ! D44 D(36,4,8,40) -178.9387 -DE/DX = 0.0 ! ! D45 D(36,4,8,41) -62.2074 -DE/DX = 0.0 ! ! D46 D(1,4,9,42) 47.6289 -DE/DX = 0.0 ! ! D47 D(1,4,9,43) -65.3929 -DE/DX = 0.0 ! ! D48 D(8,4,9,42) 172.3022 -DE/DX = 0.0 ! ! D49 D(8,4,9,43) 59.2804 -DE/DX = 0.0 ! ! D50 D(36,4,9,42) -70.0798 -DE/DX = 0.0 ! ! D51 D(36,4,9,43) 176.8984 -DE/DX = 0.0 ! ! D52 D(2,5,10,14) -61.9497 -DE/DX = 0.0 ! ! D53 D(11,5,10,14) 67.7487 -DE/DX = 0.0 ! ! D54 D(37,5,10,14) -176.9875 -DE/DX = 0.0 ! ! D55 D(2,5,11,8) -53.2441 -DE/DX = 0.0 ! ! D56 D(2,5,11,15) -178.1155 -DE/DX = 0.0 ! ! D57 D(2,5,11,44) 63.4312 -DE/DX = 0.0 ! ! D58 D(10,5,11,8) 177.8081 -DE/DX = 0.0 ! ! D59 D(10,5,11,15) 52.9367 -DE/DX = 0.0 ! ! D60 D(10,5,11,44) -65.5165 -DE/DX = 0.0 ! ! D61 D(37,5,11,8) 65.9977 -DE/DX = 0.0 ! ! D62 D(37,5,11,15) -58.8737 -DE/DX = 0.0 ! ! D63 D(37,5,11,44) -177.3269 -DE/DX = 0.0 ! ! D64 D(3,7,12,16) -147.1482 -DE/DX = 0.0 ! ! D65 D(13,7,12,16) -28.877 -DE/DX = 0.0 ! ! D66 D(39,7,12,16) 94.0063 -DE/DX = 0.0 ! ! D67 D(3,7,13,17) 83.6431 -DE/DX = 0.0 ! ! D68 D(3,7,13,18) -39.5158 -DE/DX = 0.0 ! ! D69 D(3,7,13,45) -159.328 -DE/DX = 0.0 ! ! D70 D(12,7,13,17) -32.6468 -DE/DX = 0.0 ! ! D71 D(12,7,13,18) -155.8057 -DE/DX = 0.0 ! ! D72 D(12,7,13,45) 84.3821 -DE/DX = 0.0 ! ! D73 D(39,7,13,17) -154.323 -DE/DX = 0.0 ! ! D74 D(39,7,13,18) 82.5181 -DE/DX = 0.0 ! ! D75 D(39,7,13,45) -37.2941 -DE/DX = 0.0 ! ! D76 D(4,8,11,5) 57.6264 -DE/DX = 0.0 ! ! D77 D(4,8,11,15) -175.7284 -DE/DX = 0.0 ! ! D78 D(4,8,11,44) -60.1808 -DE/DX = 0.0 ! ! D79 D(40,8,11,5) -63.7808 -DE/DX = 0.0 ! ! D80 D(40,8,11,15) 62.8644 -DE/DX = 0.0 ! ! D81 D(40,8,11,44) 178.4119 -DE/DX = 0.0 ! ! D82 D(41,8,11,5) 179.6872 -DE/DX = 0.0 ! ! D83 D(41,8,11,15) -53.6676 -DE/DX = 0.0 ! ! D84 D(41,8,11,44) 61.88 -DE/DX = 0.0 ! ! D85 D(5,10,14,19) 83.4002 -DE/DX = 0.0 ! ! D86 D(5,10,14,20) -156.5877 -DE/DX = 0.0 ! ! D87 D(5,10,14,46) -34.5541 -DE/DX = 0.0 ! ! D88 D(5,11,15,47) 60.7687 -DE/DX = 0.0 ! ! D89 D(5,11,15,48) -53.6897 -DE/DX = 0.0 ! ! D90 D(8,11,15,47) -63.5185 -DE/DX = 0.0 ! ! D91 D(8,11,15,48) -177.9769 -DE/DX = 0.0 ! ! D92 D(44,11,15,47) -179.4235 -DE/DX = 0.0 ! ! D93 D(44,11,15,48) 66.1182 -DE/DX = 0.0 ! ! D94 D(7,12,16,21) 54.2611 -DE/DX = 0.0 ! ! D95 D(7,12,16,22) -74.3206 -DE/DX = 0.0 ! ! D96 D(7,12,16,49) 170.4369 -DE/DX = 0.0 ! ! D97 D(7,13,17,21) 69.7206 -DE/DX = 0.0 ! ! D98 D(7,13,17,23) -163.2105 -DE/DX = 0.0 ! ! D99 D(7,13,17,50) -47.0314 -DE/DX = 0.0 ! ! D100 D(18,13,17,21) -166.429 -DE/DX = 0.0 ! ! D101 D(18,13,17,23) -39.36 -DE/DX = 0.0 ! ! D102 D(18,13,17,50) 76.8191 -DE/DX = 0.0 ! ! D103 D(45,13,17,21) -46.6889 -DE/DX = 0.0 ! ! D104 D(45,13,17,23) 80.38 -DE/DX = 0.0 ! ! D105 D(45,13,17,50) -163.4409 -DE/DX = 0.0 ! ! D106 D(7,13,18,51) 141.7643 -DE/DX = 0.0 ! ! D107 D(17,13,18,51) 20.1756 -DE/DX = 0.0 ! ! D108 D(45,13,18,51) -99.272 -DE/DX = 0.0 ! ! D109 D(10,14,19,24) 56.1513 -DE/DX = 0.0 ! ! D110 D(20,14,19,24) -63.9109 -DE/DX = 0.0 ! ! D111 D(46,14,19,24) 178.6241 -DE/DX = 0.0 ! ! D112 D(10,14,20,25) -66.5292 -DE/DX = 0.0 ! ! D113 D(10,14,20,26) 56.9297 -DE/DX = 0.0 ! ! D114 D(10,14,20,52) 176.6555 -DE/DX = 0.0 ! ! D115 D(19,14,20,25) 56.6187 -DE/DX = 0.0 ! ! D116 D(19,14,20,26) -179.9224 -DE/DX = 0.0 ! ! D117 D(19,14,20,52) -60.1967 -DE/DX = 0.0 ! ! D118 D(46,14,20,25) 170.2137 -DE/DX = 0.0 ! ! D119 D(46,14,20,26) -66.3274 -DE/DX = 0.0 ! ! D120 D(46,14,20,52) 53.3984 -DE/DX = 0.0 ! ! D121 D(12,16,21,17) -12.879 -DE/DX = 0.0 ! ! D122 D(12,16,21,27) 106.741 -DE/DX = 0.0 ! ! D123 D(12,16,21,53) -131.0559 -DE/DX = 0.0 ! ! D124 D(22,16,21,17) 116.0005 -DE/DX = 0.0 ! ! D125 D(22,16,21,27) -124.3796 -DE/DX = 0.0 ! ! D126 D(22,16,21,53) -2.1764 -DE/DX = 0.0 ! ! D127 D(49,16,21,17) -126.5217 -DE/DX = 0.0 ! ! D128 D(49,16,21,27) -6.9018 -DE/DX = 0.0 ! ! D129 D(49,16,21,53) 115.3014 -DE/DX = 0.0 ! ! D130 D(12,16,22,28) -59.6537 -DE/DX = 0.0 ! ! D131 D(12,16,22,54) 62.6247 -DE/DX = 0.0 ! ! D132 D(12,16,22,55) 179.4229 -DE/DX = 0.0 ! ! D133 D(21,16,22,28) 171.4709 -DE/DX = 0.0 ! ! D134 D(21,16,22,54) -66.2507 -DE/DX = 0.0 ! ! D135 D(21,16,22,55) 50.5476 -DE/DX = 0.0 ! ! D136 D(49,16,22,28) 53.5223 -DE/DX = 0.0 ! ! D137 D(49,16,22,54) 175.8008 -DE/DX = 0.0 ! ! D138 D(49,16,22,55) -67.401 -DE/DX = 0.0 ! ! D139 D(13,17,21,16) -44.7544 -DE/DX = 0.0 ! ! D140 D(13,17,21,27) -168.2293 -DE/DX = 0.0 ! ! D141 D(13,17,21,53) 74.1529 -DE/DX = 0.0 ! ! D142 D(23,17,21,16) -168.0071 -DE/DX = 0.0 ! ! D143 D(23,17,21,27) 68.518 -DE/DX = 0.0 ! ! D144 D(23,17,21,53) -49.0998 -DE/DX = 0.0 ! ! D145 D(50,17,21,16) 71.8962 -DE/DX = 0.0 ! ! D146 D(50,17,21,27) -51.5786 -DE/DX = 0.0 ! ! D147 D(50,17,21,53) -169.1965 -DE/DX = 0.0 ! ! D148 D(13,17,23,56) 164.5893 -DE/DX = 0.0 ! ! D149 D(13,17,23,57) -78.4253 -DE/DX = 0.0 ! ! D150 D(21,17,23,56) -72.7383 -DE/DX = 0.0 ! ! D151 D(21,17,23,57) 44.247 -DE/DX = 0.0 ! ! D152 D(50,17,23,56) 47.8884 -DE/DX = 0.0 ! ! D153 D(50,17,23,57) 164.8737 -DE/DX = 0.0 ! ! D154 D(14,19,24,29) 65.0044 -DE/DX = 0.0 ! ! D155 D(14,19,24,30) -170.6209 -DE/DX = 0.0 ! ! D156 D(14,19,24,58) -53.9628 -DE/DX = 0.0 ! ! D157 D(14,20,25,29) -54.4299 -DE/DX = 0.0 ! ! D158 D(14,20,25,31) -176.4393 -DE/DX = 0.0 ! ! D159 D(14,20,25,59) 64.4416 -DE/DX = 0.0 ! ! D160 D(26,20,25,29) -176.567 -DE/DX = 0.0 ! ! D161 D(26,20,25,31) 61.4236 -DE/DX = 0.0 ! ! D162 D(26,20,25,59) -57.6955 -DE/DX = 0.0 ! ! D163 D(52,20,25,29) 61.7404 -DE/DX = 0.0 ! ! D164 D(52,20,25,31) -60.2689 -DE/DX = 0.0 ! ! D165 D(52,20,25,59) -179.3881 -DE/DX = 0.0 ! ! D166 D(14,20,26,60) -168.3887 -DE/DX = 0.0 ! ! D167 D(25,20,26,60) -46.1755 -DE/DX = 0.0 ! ! D168 D(52,20,26,60) 74.0673 -DE/DX = 0.0 ! ! D169 D(16,21,27,61) 62.5052 -DE/DX = 0.0 ! ! D170 D(17,21,27,61) -175.9243 -DE/DX = 0.0 ! ! D171 D(53,21,27,61) -59.4223 -DE/DX = 0.0 ! ! D172 D(16,22,28,62) 172.6514 -DE/DX = 0.0 ! ! D173 D(54,22,28,62) 51.1425 -DE/DX = 0.0 ! ! D174 D(55,22,28,62) -68.5184 -DE/DX = 0.0 ! ! D175 D(19,24,29,25) -57.9088 -DE/DX = 0.0 ! ! D176 D(19,24,29,32) -175.6006 -DE/DX = 0.0 ! ! D177 D(19,24,29,63) 60.7373 -DE/DX = 0.0 ! ! D178 D(30,24,29,25) -176.4952 -DE/DX = 0.0 ! ! D179 D(30,24,29,32) 65.813 -DE/DX = 0.0 ! ! D180 D(30,24,29,63) -57.8491 -DE/DX = 0.0 ! ! D181 D(58,24,29,25) 61.0066 -DE/DX = 0.0 ! ! D182 D(58,24,29,32) -56.6853 -DE/DX = 0.0 ! ! D183 D(58,24,29,63) 179.6527 -DE/DX = 0.0 ! ! D184 D(19,24,30,33) 58.7938 -DE/DX = 0.0 ! ! D185 D(19,24,30,64) 176.6408 -DE/DX = 0.0 ! ! D186 D(19,24,30,65) -65.899 -DE/DX = 0.0 ! ! D187 D(29,24,30,33) 178.6429 -DE/DX = 0.0 ! ! D188 D(29,24,30,64) -63.5101 -DE/DX = 0.0 ! ! D189 D(29,24,30,65) 53.9501 -DE/DX = 0.0 ! ! D190 D(58,24,30,33) -58.3951 -DE/DX = 0.0 ! ! D191 D(58,24,30,64) 59.4519 -DE/DX = 0.0 ! ! D192 D(58,24,30,65) 176.9122 -DE/DX = 0.0 ! ! D193 D(20,25,29,24) 54.8552 -DE/DX = 0.0 ! ! D194 D(20,25,29,32) 176.7897 -DE/DX = 0.0 ! ! D195 D(20,25,29,63) -64.433 -DE/DX = 0.0 ! ! D196 D(31,25,29,24) 173.9807 -DE/DX = 0.0 ! ! D197 D(31,25,29,32) -64.0848 -DE/DX = 0.0 ! ! D198 D(31,25,29,63) 54.6925 -DE/DX = 0.0 ! ! D199 D(59,25,29,24) -64.2238 -DE/DX = 0.0 ! ! D200 D(59,25,29,32) 57.7108 -DE/DX = 0.0 ! ! D201 D(59,25,29,63) 176.4881 -DE/DX = 0.0 ! ! D202 D(20,25,31,66) 178.3547 -DE/DX = 0.0 ! ! D203 D(29,25,31,66) 57.033 -DE/DX = 0.0 ! ! D204 D(59,25,31,66) -63.6041 -DE/DX = 0.0 ! ! D205 D(24,29,32,67) -83.5965 -DE/DX = 0.0 ! ! D206 D(25,29,32,67) 157.163 -DE/DX = 0.0 ! ! D207 D(63,29,32,67) 39.6106 -DE/DX = 0.0 ! ! D208 D(24,30,33,68) -78.7691 -DE/DX = 0.0 ! ! D209 D(24,30,33,69) 162.1984 -DE/DX = 0.0 ! ! D210 D(64,30,33,68) 163.4488 -DE/DX = 0.0 ! ! D211 D(64,30,33,69) 44.4164 -DE/DX = 0.0 ! ! D212 D(65,30,33,68) 43.8234 -DE/DX = 0.0 ! ! D213 D(65,30,33,69) -75.2091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888421 1.451123 0.066759 2 6 0 -0.448940 0.700019 0.139430 3 8 0 1.863918 0.575444 -0.526652 4 6 0 0.855258 2.731801 -0.783769 5 6 0 -1.619804 1.646246 0.458554 6 8 0 -0.360522 -0.303066 1.140239 7 6 0 2.676051 -0.143161 0.338530 8 6 0 -0.297946 3.636437 -0.335818 9 7 0 2.122733 3.468799 -0.783854 10 8 0 -2.897833 0.972157 0.454582 11 6 0 -1.653996 2.922914 -0.410570 12 8 0 3.820013 0.695464 0.599396 13 6 0 3.113487 -1.461639 -0.348563 14 6 0 -3.346389 0.378647 -0.725939 15 7 0 -2.744907 3.841621 -0.073959 16 6 0 5.093515 0.105427 0.822825 17 6 0 4.333421 -1.164307 -1.235337 18 8 0 2.070524 -2.046582 -1.097298 19 8 0 -2.815899 -0.930197 -0.936630 20 6 0 -4.876746 0.270807 -0.659642 21 6 0 5.524235 -0.859378 -0.326259 22 6 0 5.212852 -0.547121 2.204545 23 7 0 4.521786 -2.262971 -2.188418 24 6 0 -3.076446 -1.838545 0.146159 25 6 0 -5.280143 -0.711979 0.437695 26 8 0 -5.437209 1.554074 -0.452748 27 8 0 6.550352 -0.323120 -1.157286 28 8 0 4.995692 0.452109 3.183677 29 6 0 -4.592645 -2.062348 0.233331 30 6 0 -2.246767 -3.086027 -0.142119 31 8 0 -6.699580 -0.828388 0.389851 32 8 0 -4.975277 -2.878068 1.348038 33 7 0 -0.828502 -2.715389 -0.228781 34 1 0 1.202882 1.712204 1.087405 35 1 0 -0.611784 0.248681 -0.847180 36 1 0 0.669128 2.424278 -1.823317 37 1 0 -1.516078 1.952493 1.507549 38 1 0 -0.448437 -1.193515 0.713674 39 1 0 2.149739 -0.339132 1.278076 40 1 0 -0.119084 3.971052 0.699997 41 1 0 -0.324455 4.536600 -0.956758 42 1 0 2.871316 2.797917 -0.961279 43 1 0 2.299827 3.814390 0.161282 44 1 0 -1.805995 2.632367 -1.459968 45 1 0 3.422350 -2.165058 0.447656 46 1 0 -3.043534 0.941044 -1.614852 47 1 0 -2.634391 4.144191 0.895299 48 1 0 -3.627510 3.328172 -0.100210 49 1 0 5.777870 0.961656 0.813880 50 1 0 4.113553 -0.265131 -1.820141 51 1 0 2.530290 -2.397742 -1.890381 52 1 0 -5.210438 -0.143224 -1.624681 53 1 0 5.867075 -1.814350 0.114414 54 1 0 4.490227 -1.373467 2.301455 55 1 0 6.222550 -0.987808 2.291983 56 1 0 5.150548 -1.967285 -2.931699 57 1 0 4.968972 -3.058131 -1.730406 58 1 0 -2.721330 -1.395016 1.082507 59 1 0 -4.962580 -0.305564 1.408567 60 1 0 -6.372443 1.406132 -0.233492 61 1 0 7.341604 -0.181009 -0.614863 62 1 0 4.954761 0.021181 4.050373 63 1 0 -4.956073 -2.502416 -0.707889 64 1 0 -2.371337 -3.782565 0.694880 65 1 0 -2.623912 -3.581003 -1.053130 66 1 0 -6.937090 -1.475285 1.074362 67 1 0 -4.877871 -3.807352 1.093574 68 1 0 -0.614508 -2.298457 -1.131342 69 1 0 -0.209540 -3.515361 -0.130494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2196613 0.0667337 0.0576824 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16383 -19.15964 -19.15298 -19.15150 -19.14933 Alpha occ. eigenvalues -- -19.14622 -19.14453 -19.14178 -19.14133 -19.13556 Alpha occ. eigenvalues -- -19.10358 -14.33872 -14.32966 -14.28895 -14.28844 Alpha occ. eigenvalues -- -10.27939 -10.27316 -10.24924 -10.24356 -10.24307 Alpha occ. eigenvalues -- -10.24049 -10.23660 -10.23299 -10.23201 -10.23046 Alpha occ. eigenvalues -- -10.22140 -10.22128 -10.21823 -10.21531 -10.21074 Alpha occ. eigenvalues -- -10.19839 -10.19495 -10.16686 -1.06705 -1.06177 Alpha occ. eigenvalues -- -1.04008 -1.03386 -1.02670 -1.02475 -1.01369 Alpha occ. eigenvalues -- -1.00689 -1.00348 -0.99887 -0.97522 -0.89989 Alpha occ. eigenvalues -- -0.89091 -0.87297 -0.85810 -0.78266 -0.77969 Alpha occ. eigenvalues -- -0.77693 -0.76460 -0.75296 -0.70929 -0.70426 Alpha occ. eigenvalues -- -0.68456 -0.67430 -0.63764 -0.62991 -0.62109 Alpha occ. eigenvalues -- -0.60756 -0.59768 -0.59316 -0.57174 -0.56090 Alpha occ. eigenvalues -- -0.55569 -0.54754 -0.54066 -0.52719 -0.52572 Alpha occ. eigenvalues -- -0.51668 -0.50701 -0.50054 -0.49711 -0.49460 Alpha occ. eigenvalues -- -0.49235 -0.49085 -0.48766 -0.47865 -0.46871 Alpha occ. eigenvalues -- -0.46620 -0.45574 -0.45429 -0.45001 -0.44253 Alpha occ. eigenvalues -- -0.44077 -0.43794 -0.43450 -0.42810 -0.42448 Alpha occ. eigenvalues -- -0.42288 -0.41954 -0.40505 -0.40347 -0.40021 Alpha occ. eigenvalues -- -0.39489 -0.39352 -0.37906 -0.37807 -0.37609 Alpha occ. eigenvalues -- -0.36834 -0.36243 -0.35582 -0.35356 -0.35128 Alpha occ. eigenvalues -- -0.34546 -0.33818 -0.33258 -0.33000 -0.32677 Alpha occ. eigenvalues -- -0.32215 -0.31833 -0.30691 -0.30472 -0.29889 Alpha occ. eigenvalues -- -0.29189 -0.28888 -0.27854 -0.27538 -0.27353 Alpha occ. eigenvalues -- -0.27070 -0.26833 -0.26460 -0.25892 -0.25587 Alpha occ. eigenvalues -- -0.25053 -0.24421 -0.23916 -0.21577 -0.20523 Alpha virt. eigenvalues -- 0.04625 0.05524 0.06265 0.06914 0.07423 Alpha virt. eigenvalues -- 0.08019 0.08580 0.09240 0.09513 0.10210 Alpha virt. eigenvalues -- 0.10276 0.11225 0.11304 0.12275 0.12387 Alpha virt. eigenvalues -- 0.12719 0.13343 0.13822 0.13975 0.14152 Alpha virt. eigenvalues -- 0.14867 0.15040 0.15729 0.16149 0.16494 Alpha virt. eigenvalues -- 0.16878 0.17266 0.17851 0.18181 0.18357 Alpha virt. eigenvalues -- 0.18532 0.18701 0.19198 0.19479 0.19877 Alpha virt. eigenvalues -- 0.20045 0.20322 0.20866 0.21061 0.21311 Alpha virt. eigenvalues -- 0.22023 0.22236 0.22440 0.22604 0.22884 Alpha virt. eigenvalues -- 0.23572 0.24207 0.24746 0.25195 0.25754 Alpha virt. eigenvalues -- 0.26037 0.26496 0.26936 0.27778 0.28078 Alpha virt. eigenvalues -- 0.28402 0.28601 0.29485 0.29652 0.30380 Alpha virt. eigenvalues -- 0.30599 0.31078 0.31856 0.32018 0.32273 Alpha virt. eigenvalues -- 0.33353 0.34049 0.34552 0.35757 0.37562 Alpha virt. eigenvalues -- 0.38352 0.51360 0.52058 0.52721 0.53263 Alpha virt. eigenvalues -- 0.53582 0.54531 0.54877 0.55574 0.55712 Alpha virt. eigenvalues -- 0.56344 0.56901 0.56978 0.57825 0.58283 Alpha virt. eigenvalues -- 0.59042 0.59582 0.60009 0.60626 0.60916 Alpha virt. eigenvalues -- 0.61406 0.62139 0.62545 0.63151 0.63376 Alpha virt. eigenvalues -- 0.63794 0.64342 0.64768 0.65368 0.66266 Alpha virt. eigenvalues -- 0.67082 0.67914 0.68143 0.68521 0.68921 Alpha virt. eigenvalues -- 0.69399 0.70727 0.71669 0.72208 0.72301 Alpha virt. eigenvalues -- 0.73074 0.74887 0.75050 0.75833 0.75884 Alpha virt. eigenvalues -- 0.76351 0.76880 0.77323 0.77543 0.78319 Alpha virt. eigenvalues -- 0.78497 0.78988 0.79098 0.79864 0.80452 Alpha virt. eigenvalues -- 0.80770 0.81215 0.81258 0.82043 0.82299 Alpha virt. eigenvalues -- 0.82742 0.83261 0.83309 0.84327 0.84583 Alpha virt. eigenvalues -- 0.85127 0.86151 0.86648 0.86699 0.87023 Alpha virt. eigenvalues -- 0.87634 0.88570 0.88640 0.88935 0.89449 Alpha virt. eigenvalues -- 0.89678 0.90053 0.90155 0.90643 0.91387 Alpha virt. eigenvalues -- 0.92180 0.92590 0.92656 0.93418 0.93786 Alpha virt. eigenvalues -- 0.93954 0.94764 0.95165 0.95721 0.96042 Alpha virt. eigenvalues -- 0.96475 0.96850 0.97118 0.97548 0.97826 Alpha virt. eigenvalues -- 0.98107 0.98515 0.99174 0.99866 1.00211 Alpha virt. eigenvalues -- 1.00431 1.01165 1.02686 1.04095 1.04463 Alpha virt. eigenvalues -- 1.04874 1.05067 1.06527 1.07197 1.08005 Alpha virt. eigenvalues -- 1.08693 1.09621 1.10042 1.11834 1.12225 Alpha virt. eigenvalues -- 1.13202 1.13991 1.14753 1.15383 1.16458 Alpha virt. eigenvalues -- 1.16877 1.17397 1.18713 1.19213 1.19799 Alpha virt. eigenvalues -- 1.20838 1.21954 1.23031 1.23640 1.25164 Alpha virt. eigenvalues -- 1.26222 1.27375 1.28411 1.29263 1.29371 Alpha virt. eigenvalues -- 1.31117 1.31796 1.32130 1.32927 1.33335 Alpha virt. eigenvalues -- 1.33922 1.35658 1.36449 1.37305 1.37842 Alpha virt. eigenvalues -- 1.38966 1.40971 1.42883 1.43339 1.44628 Alpha virt. eigenvalues -- 1.46019 1.47868 1.49272 1.49788 1.50485 Alpha virt. eigenvalues -- 1.50840 1.51994 1.52617 1.53485 1.55198 Alpha virt. eigenvalues -- 1.56556 1.56996 1.58592 1.59321 1.60512 Alpha virt. eigenvalues -- 1.61526 1.62448 1.62909 1.63955 1.64245 Alpha virt. eigenvalues -- 1.64749 1.66039 1.67507 1.68811 1.69547 Alpha virt. eigenvalues -- 1.69984 1.70263 1.71670 1.72022 1.73013 Alpha virt. eigenvalues -- 1.73262 1.73298 1.75265 1.75368 1.76238 Alpha virt. eigenvalues -- 1.76439 1.76974 1.77421 1.78355 1.79094 Alpha virt. eigenvalues -- 1.80409 1.80992 1.81641 1.82544 1.83275 Alpha virt. eigenvalues -- 1.84603 1.85912 1.86027 1.86536 1.86984 Alpha virt. eigenvalues -- 1.87365 1.87785 1.88075 1.88660 1.89538 Alpha virt. eigenvalues -- 1.90360 1.90667 1.90894 1.91420 1.92000 Alpha virt. eigenvalues -- 1.92458 1.93223 1.94139 1.94404 1.94585 Alpha virt. eigenvalues -- 1.96184 1.96761 1.99133 1.99555 2.00262 Alpha virt. eigenvalues -- 2.00733 2.01143 2.01360 2.02682 2.03448 Alpha virt. eigenvalues -- 2.04076 2.05064 2.05779 2.05927 2.07248 Alpha virt. eigenvalues -- 2.07784 2.07966 2.08639 2.08828 2.09123 Alpha virt. eigenvalues -- 2.10111 2.10393 2.11124 2.11684 2.12603 Alpha virt. eigenvalues -- 2.13221 2.13578 2.13972 2.14661 2.15934 Alpha virt. eigenvalues -- 2.16198 2.16388 2.17538 2.18621 2.19471 Alpha virt. eigenvalues -- 2.20282 2.20743 2.21286 2.22688 2.22805 Alpha virt. eigenvalues -- 2.23323 2.24133 2.24542 2.25871 2.26576 Alpha virt. eigenvalues -- 2.28081 2.28713 2.30485 2.31282 2.32254 Alpha virt. eigenvalues -- 2.33857 2.34774 2.36327 2.37695 2.38435 Alpha virt. eigenvalues -- 2.39523 2.39643 2.40508 2.41523 2.41964 Alpha virt. eigenvalues -- 2.43011 2.43925 2.45544 2.46979 2.47224 Alpha virt. eigenvalues -- 2.49488 2.49951 2.50566 2.51614 2.51813 Alpha virt. eigenvalues -- 2.52543 2.52775 2.54402 2.54653 2.55575 Alpha virt. eigenvalues -- 2.56737 2.57232 2.58151 2.59404 2.61717 Alpha virt. eigenvalues -- 2.62108 2.62811 2.63915 2.64305 2.64742 Alpha virt. eigenvalues -- 2.66143 2.67136 2.67747 2.70242 2.71342 Alpha virt. eigenvalues -- 2.73711 2.74193 2.75078 2.75651 2.76441 Alpha virt. eigenvalues -- 2.78852 2.81637 2.82235 2.83305 2.84292 Alpha virt. eigenvalues -- 2.86724 2.87164 2.88453 2.89404 2.91845 Alpha virt. eigenvalues -- 2.93985 2.94652 2.96270 2.98016 3.00229 Alpha virt. eigenvalues -- 3.00755 3.01253 3.04552 3.05899 3.06203 Alpha virt. eigenvalues -- 3.10378 3.11075 3.18105 3.19802 3.74180 Alpha virt. eigenvalues -- 3.77099 3.79430 3.83084 3.85474 3.86613 Alpha virt. eigenvalues -- 3.88626 3.89396 3.91715 3.95775 4.02492 Alpha virt. eigenvalues -- 4.10155 4.10388 4.17321 4.21614 4.30528 Alpha virt. eigenvalues -- 4.31009 4.31373 4.36173 4.37599 4.40202 Alpha virt. eigenvalues -- 4.40785 4.41524 4.46758 4.57218 4.59752 Alpha virt. eigenvalues -- 4.64268 4.67830 4.69244 4.70284 4.73653 Alpha virt. eigenvalues -- 4.77320 4.79118 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.119097 2 C 0.099248 3 O -0.504620 4 C 0.000959 5 C 0.131267 6 O -0.688127 7 C 0.363165 8 C -0.268202 9 N -0.719849 10 O -0.500225 11 C -0.013321 12 O -0.513173 13 C 0.124876 14 C 0.327833 15 N -0.727582 16 C 0.120977 17 C -0.037857 18 O -0.663457 19 O -0.526888 20 C 0.139235 21 C 0.113905 22 C -0.053313 23 N -0.753341 24 C 0.127922 25 C 0.086878 26 O -0.641672 27 O -0.637766 28 O -0.606944 29 C 0.090493 30 C -0.164263 31 O -0.659321 32 O -0.645497 33 N -0.756060 34 H 0.128372 35 H 0.131864 36 H 0.132779 37 H 0.126753 38 H 0.461411 39 H 0.152649 40 H 0.113472 41 H 0.169703 42 H 0.310620 43 H 0.285457 44 H 0.130720 45 H 0.097749 46 H 0.142463 47 H 0.282303 48 H 0.326209 49 H 0.152077 50 H 0.183062 51 H 0.415304 52 H 0.127490 53 H 0.100428 54 H 0.129029 55 H 0.110631 56 H 0.329257 57 H 0.300927 58 H 0.173695 59 H 0.155403 60 H 0.412108 61 H 0.393376 62 H 0.396454 63 H 0.123390 64 H 0.140358 65 H 0.127711 66 H 0.407255 67 H 0.400631 68 H 0.345140 69 H 0.319375 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.247469 2 C 0.231112 3 O -0.504620 4 C 0.133737 5 C 0.258021 6 O -0.226715 7 C 0.515814 8 C 0.014973 9 N -0.123773 10 O -0.500225 11 C 0.117399 12 O -0.513173 13 C 0.222625 14 C 0.470296 15 N -0.119071 16 C 0.273053 17 C 0.145205 18 O -0.248153 19 O -0.526888 20 C 0.266724 21 C 0.214332 22 C 0.186347 23 N -0.123157 24 C 0.301617 25 C 0.242281 26 O -0.229564 27 O -0.244390 28 O -0.210490 29 C 0.213883 30 C 0.103806 31 O -0.252066 32 O -0.244865 33 N -0.091545 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 18535.8837 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7715 Y= -9.0245 Z= 1.9620 Tot= 9.9757 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C18H36N4O11\MILO\17-Jan-2007\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\kanamycin_4946\\0,1\C,-1.30430146 94,0.993914496,-0.4587364492\C,0.2055369565,0.7567142618,-0.3100844735 \O,-1.9939926107,0.0049046604,0.3265852457\C,-1.7844625426,2.371375334 9,0.0277621871\C,1.0264015744,1.942974962,-0.8458780674\O,0.5583196242 ,-0.4239976066,-1.0151227469\C,-2.4282631191,-1.1350263329,-0.33406526 08\C,-0.9528913734,3.4829025409,-0.6217793947\N,-3.2164236426,2.602495 0293,-0.1860820333\O,2.4471300115,1.7735518247,-0.6443914136\C,0.54656 42278,3.3216132932,-0.3403674675\O,-3.7502573175,-0.8316409462,-0.8242 491741\C,-2.4771796665,-2.3175644612,0.6664560098\C,2.9389034945,1.673 0537115,0.6575852777\N,1.3033073157,4.4511048199,-0.8871798672\C,-4.72 74631232,-1.860284826,-0.9069082993\C,-3.8133158549,-2.2562843442,1.42 40828302\O,-1.3849197572,-2.3086289278,1.5594418772\O,2.8497429894,0.3 528631767,1.1942710183\C,4.4174170805,2.087675564,0.6474196197\C,-4.93 5225791,-2.6087931464,0.4470977294\C,-4.4789107582,-2.8249761429,-2.07 17259605\N,-3.7289260884,-3.0895845994,2.6279907651\C,3.5074400421,-0. 6410690017,0.3911855233\C,5.235196844,1.0720331968,-0.1478500789\O,4.5 427229657,3.3959176152,0.1215888339\O,-6.1622624706,-2.2771795704,1.09 16957465\O,-4.5008016562,-2.0782035742,-3.2742936526\C,5.0130425787,-0 .3415593361,0.3909597663\C,3.1091503742,-1.9902714508,0.9816945054\O,6 .6004106716,1.4679618403,-0.0474788501\O,5.7581744285,-1.2169508806,-0 .4651049443\N,1.6471632645,-2.1228609537,0.9446739084\H,-1.5776775765, 0.8774300421,-1.517256754\H,0.4028617964,0.640060049,0.7627991208\H,-1 .6182121065,2.4059463964,1.1145185202\H,0.9388922268,1.9334308525,-1.9 400391468\H,0.8889478193,-1.0992723337,-0.3691557777\H,-1.7707930718,- 1.3564741969,-1.180734294\H,-1.1216333397,3.4763169436,-1.7118957729\H ,-1.2898228227,4.457741937,-0.2574619081\H,-3.7167315792,1.7778761155, 0.1480348921\H,-3.3966830667,2.6282294115,-1.1915280226\H,0.6741609133 ,3.3621663112,0.7508844614\H,-2.4514756764,-3.253416272,0.0768130185\H ,2.3758350371,2.2919813787,1.3633192025\H,1.2022277784,4.4550050209,-1 .9035416201\H,2.2977550999,4.2962560197,-0.7128164392\H,-5.6524325818, -1.3175281381,-1.1336174413\H,-3.9646713617,-1.2242480749,1.7570209491 \H,-1.7843931429,-2.5957684421,2.4089427986\H,4.7650525541,2.058684340 7,1.6925907704\H,-4.8960947209,-3.6993428193,0.2657864113\H,-3.5185903 219,-3.3485037364,-1.9370818256\H,-5.2720802825,-3.5944101683,-2.05778 10394\H,-4.4946557531,-2.8601066595,3.2574643514\H,-3.8384877894,-4.07 53158872,2.3864119861\H,3.126965375,-0.5858277013,-0.634367414\H,4.905 8186084,1.0982849,-1.1963886953\H,5.4921308869,3.5319947858,-0.0356685 676\H,-6.8943132462,-2.5515242026,0.5178179035\H,-4.2291318101,-2.6629 474592,-3.9973473256\H,5.3996638297,-0.3896223749,1.4204488305\H,3.543 6053177,-2.7800146327,0.358153001\H,3.5299039042,-2.0906638064,1.99661 75282\H,7.1084200898,0.7988276498,-0.5349493478\H,5.9458401283,-2.0327 256778,0.0218266369\H,1.2139227122,-1.601965271,1.7031025695\H,1.34005 8351,-3.0859851766,1.0486355279\\Version=IA64L-G03RevC.02\State=1-A\HF =-1753.9306888\RMSD=8.856e-09\RMSF=1.911e-05\Dipole=-0.1421917,-3.9189 757,0.1585995\PG=C01 [X(C18H36N4O11)]\\@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 16 hours 39 minutes 30.7 seconds. File lengths (MBytes): RWF= 216 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 11:15:54 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-8430.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 19151. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------- kanamycin_4946 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.3043014694,0.993914496,-0.4587364492 C,0,0.2055369565,0.7567142618,-0.3100844735 O,0,-1.9939926107,0.0049046604,0.3265852457 C,0,-1.7844625426,2.3713753349,0.0277621871 C,0,1.0264015744,1.942974962,-0.8458780674 O,0,0.5583196242,-0.4239976066,-1.0151227469 C,0,-2.4282631191,-1.1350263329,-0.3340652608 C,0,-0.9528913734,3.4829025409,-0.6217793947 N,0,-3.2164236426,2.6024950293,-0.1860820333 O,0,2.4471300115,1.7735518247,-0.6443914136 C,0,0.5465642278,3.3216132932,-0.3403674675 O,0,-3.7502573175,-0.8316409462,-0.8242491741 C,0,-2.4771796665,-2.3175644612,0.6664560098 C,0,2.9389034945,1.6730537115,0.6575852777 N,0,1.3033073157,4.4511048199,-0.8871798672 C,0,-4.7274631232,-1.860284826,-0.9069082993 C,0,-3.8133158549,-2.2562843442,1.4240828302 O,0,-1.3849197572,-2.3086289278,1.5594418772 O,0,2.8497429894,0.3528631767,1.1942710183 C,0,4.4174170805,2.087675564,0.6474196197 C,0,-4.935225791,-2.6087931464,0.4470977294 C,0,-4.4789107582,-2.8249761429,-2.0717259605 N,0,-3.7289260884,-3.0895845994,2.6279907651 C,0,3.5074400421,-0.6410690017,0.3911855233 C,0,5.235196844,1.0720331968,-0.1478500789 O,0,4.5427229657,3.3959176152,0.1215888339 O,0,-6.1622624706,-2.2771795704,1.0916957465 O,0,-4.5008016562,-2.0782035742,-3.2742936526 C,0,5.0130425787,-0.3415593361,0.3909597663 C,0,3.1091503742,-1.9902714508,0.9816945054 O,0,6.6004106716,1.4679618403,-0.0474788501 O,0,5.7581744285,-1.2169508806,-0.4651049443 N,0,1.6471632645,-2.1228609537,0.9446739084 H,0,-1.5776775765,0.8774300421,-1.517256754 H,0,0.4028617964,0.640060049,0.7627991208 H,0,-1.6182121065,2.4059463964,1.1145185202 H,0,0.9388922268,1.9334308525,-1.9400391468 H,0,0.8889478193,-1.0992723337,-0.3691557777 H,0,-1.7707930718,-1.3564741969,-1.180734294 H,0,-1.1216333397,3.4763169436,-1.7118957729 H,0,-1.2898228227,4.457741937,-0.2574619081 H,0,-3.7167315792,1.7778761155,0.1480348921 H,0,-3.3966830667,2.6282294115,-1.1915280226 H,0,0.6741609133,3.3621663112,0.7508844614 H,0,-2.4514756764,-3.253416272,0.0768130185 H,0,2.3758350371,2.2919813787,1.3633192025 H,0,1.2022277784,4.4550050209,-1.9035416201 H,0,2.2977550999,4.2962560197,-0.7128164392 H,0,-5.6524325818,-1.3175281381,-1.1336174413 H,0,-3.9646713617,-1.2242480749,1.7570209491 H,0,-1.7843931429,-2.5957684421,2.4089427986 H,0,4.7650525541,2.0586843407,1.6925907704 H,0,-4.8960947209,-3.6993428193,0.2657864113 H,0,-3.5185903219,-3.3485037364,-1.9370818256 H,0,-5.2720802825,-3.5944101683,-2.0577810394 H,0,-4.4946557531,-2.8601066595,3.2574643514 H,0,-3.8384877894,-4.0753158872,2.3864119861 H,0,3.126965375,-0.5858277013,-0.634367414 H,0,4.9058186084,1.0982849,-1.1963886953 H,0,5.4921308869,3.5319947858,-0.0356685676 H,0,-6.8943132462,-2.5515242026,0.5178179035 H,0,-4.2291318101,-2.6629474592,-3.9973473256 H,0,5.3996638297,-0.3896223749,1.4204488305 H,0,3.5436053177,-2.7800146327,0.358153001 H,0,3.5299039042,-2.0906638064,1.9966175282 H,0,7.1084200898,0.7988276498,-0.5349493478 H,0,5.9458401283,-2.0327256778,0.0218266369 H,0,1.2139227122,-1.601965271,1.7031025695 H,0,1.340058351,-3.0859851766,1.0486355279 Recover connectivity data from disk. Framework group C1[X(C18H36N4O11)] Deg. of freedom 201 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888421 1.451123 0.066759 2 6 0 -0.448940 0.700019 0.139430 3 8 0 1.863918 0.575444 -0.526652 4 6 0 0.855258 2.731801 -0.783769 5 6 0 -1.619804 1.646246 0.458554 6 8 0 -0.360522 -0.303066 1.140239 7 6 0 2.676051 -0.143161 0.338530 8 6 0 -0.297946 3.636437 -0.335818 9 7 0 2.122733 3.468799 -0.783854 10 8 0 -2.897833 0.972157 0.454582 11 6 0 -1.653996 2.922914 -0.410570 12 8 0 3.820013 0.695464 0.599396 13 6 0 3.113487 -1.461639 -0.348563 14 6 0 -3.346389 0.378647 -0.725939 15 7 0 -2.744907 3.841621 -0.073959 16 6 0 5.093515 0.105427 0.822825 17 6 0 4.333421 -1.164307 -1.235337 18 8 0 2.070524 -2.046582 -1.097298 19 8 0 -2.815899 -0.930197 -0.936630 20 6 0 -4.876746 0.270807 -0.659642 21 6 0 5.524235 -0.859378 -0.326259 22 6 0 5.212852 -0.547121 2.204545 23 7 0 4.521786 -2.262971 -2.188418 24 6 0 -3.076446 -1.838545 0.146159 25 6 0 -5.280143 -0.711979 0.437695 26 8 0 -5.437209 1.554074 -0.452748 27 8 0 6.550352 -0.323120 -1.157286 28 8 0 4.995692 0.452109 3.183677 29 6 0 -4.592645 -2.062348 0.233331 30 6 0 -2.246767 -3.086027 -0.142119 31 8 0 -6.699580 -0.828388 0.389851 32 8 0 -4.975277 -2.878068 1.348038 33 7 0 -0.828502 -2.715389 -0.228781 34 1 0 1.202882 1.712204 1.087405 35 1 0 -0.611784 0.248681 -0.847180 36 1 0 0.669128 2.424278 -1.823317 37 1 0 -1.516078 1.952493 1.507549 38 1 0 -0.448437 -1.193515 0.713674 39 1 0 2.149739 -0.339132 1.278076 40 1 0 -0.119084 3.971052 0.699997 41 1 0 -0.324455 4.536600 -0.956758 42 1 0 2.871316 2.797917 -0.961279 43 1 0 2.299827 3.814390 0.161282 44 1 0 -1.805995 2.632367 -1.459968 45 1 0 3.422350 -2.165058 0.447656 46 1 0 -3.043534 0.941044 -1.614852 47 1 0 -2.634391 4.144191 0.895299 48 1 0 -3.627510 3.328172 -0.100210 49 1 0 5.777870 0.961656 0.813880 50 1 0 4.113553 -0.265131 -1.820141 51 1 0 2.530290 -2.397742 -1.890381 52 1 0 -5.210438 -0.143224 -1.624681 53 1 0 5.867075 -1.814350 0.114414 54 1 0 4.490227 -1.373467 2.301455 55 1 0 6.222550 -0.987808 2.291983 56 1 0 5.150548 -1.967285 -2.931699 57 1 0 4.968972 -3.058131 -1.730406 58 1 0 -2.721330 -1.395016 1.082507 59 1 0 -4.962580 -0.305564 1.408567 60 1 0 -6.372443 1.406132 -0.233492 61 1 0 7.341604 -0.181009 -0.614863 62 1 0 4.954761 0.021181 4.050373 63 1 0 -4.956073 -2.502416 -0.707889 64 1 0 -2.371337 -3.782565 0.694880 65 1 0 -2.623912 -3.581003 -1.053130 66 1 0 -6.937090 -1.475285 1.074362 67 1 0 -4.877871 -3.807352 1.093574 68 1 0 -0.614508 -2.298457 -1.131342 69 1 0 -0.209540 -3.515361 -0.130494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2196613 0.0667337 0.0576824 477 basis functions, 711 primitive gaussians, 477 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4071.7204488348 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -1742.65902196 A.U. after 11 cycles Convg = 0.6258D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 477 NOA= 130 NOB= 130 NVA= 347 NVB= 347 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. PrismC: NFx= 2048 NFxT= 5 NFxU= 5. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 123.2218 Anisotropy = 24.9661 XX= 123.3527 YX= -16.3549 ZX= -9.8913 XY= -5.9449 YY= 129.1586 ZY= 9.0048 XZ= -9.9378 YZ= -7.7958 ZZ= 117.1542 Eigenvalues: 107.7406 122.0590 139.8659 2 C Isotropic = 139.1335 Anisotropy = 24.1600 XX= 153.1989 YX= -1.6292 ZX= -5.1323 XY= 0.8498 YY= 139.2758 ZY= -20.8907 XZ= -6.2168 YZ= -11.6762 ZZ= 124.9259 Eigenvalues: 113.6793 148.4811 155.2402 3 O Isotropic = 270.4400 Anisotropy = 23.8731 XX= 270.0697 YX= 8.8365 ZX= 9.6100 XY= 0.9999 YY= 266.5552 ZY= -8.3294 XZ= 16.5485 YZ= -8.7739 ZZ= 274.6951 Eigenvalues: 252.7315 272.2330 286.3554 4 C Isotropic = 158.9645 Anisotropy = 18.4786 XX= 169.9889 YX= 8.1808 ZX= -0.0860 XY= -1.6364 YY= 162.0057 ZY= -4.7915 XZ= 0.1542 YZ= -5.6918 ZZ= 144.8990 Eigenvalues: 143.3881 162.2218 171.2836 5 C Isotropic = 125.5049 Anisotropy = 29.2816 XX= 134.3084 YX= 9.5578 ZX= 10.2484 XY= 9.8736 YY= 136.1619 ZY= -2.9113 XZ= -1.6214 YZ= -7.8137 ZZ= 106.0445 Eigenvalues: 103.8766 127.6122 145.0260 6 O Isotropic = 310.4016 Anisotropy = 47.5364 XX= 291.2809 YX= 5.0883 ZX= 10.6958 XY= 5.8246 YY= 319.4739 ZY= 25.6317 XZ= 10.3128 YZ= 13.5368 ZZ= 320.4499 Eigenvalues: 287.8584 301.2538 342.0925 7 C Isotropic = 114.3849 Anisotropy = 30.0208 XX= 123.6007 YX= -4.5706 ZX= 19.4620 XY= -3.9271 YY= 117.3869 ZY= -8.7633 XZ= 14.4893 YZ= 3.6781 ZZ= 102.1673 Eigenvalues: 92.8073 115.9487 134.3988 8 C Isotropic = 172.3653 Anisotropy = 36.1974 XX= 195.6930 YX= -1.0844 ZX= -6.1459 XY= -1.7227 YY= 170.9534 ZY= 4.1154 XZ= -4.9470 YZ= 3.3285 ZZ= 150.4495 Eigenvalues: 149.2057 171.3934 196.4969 9 N Isotropic = 240.8919 Anisotropy = 33.6942 XX= 252.6656 YX= 11.4831 ZX= -2.8828 XY= 13.5874 YY= 229.6411 ZY= 13.7920 XZ= 8.0844 YZ= 21.3391 ZZ= 240.3692 Eigenvalues: 214.6023 244.7188 263.3547 10 O Isotropic = 289.1205 Anisotropy = 24.4926 XX= 284.6724 YX= -15.7147 ZX= 2.7360 XY= -14.8279 YY= 286.7768 ZY= 1.1706 XZ= 24.8607 YZ= 22.4460 ZZ= 295.9122 Eigenvalues: 260.9867 300.9258 305.4489 11 C Isotropic = 163.2204 Anisotropy = 35.9293 XX= 177.8852 YX= -13.6152 ZX= -8.8042 XY= -10.7725 YY= 168.1588 ZY= -2.0397 XZ= -9.5285 YZ= -1.6590 ZZ= 143.6172 Eigenvalues: 140.3953 162.0925 187.1733 12 O Isotropic = 287.1769 Anisotropy = 65.8225 XX= 273.6041 YX= 0.9878 ZX= 27.3938 XY= 49.0552 YY= 319.6650 ZY= -8.4533 XZ= 57.0238 YZ= -20.3639 ZZ= 268.2617 Eigenvalues: 220.8536 309.6187 331.0586 13 C Isotropic = 143.6937 Anisotropy = 37.3232 XX= 154.4056 YX= 6.4246 ZX= 13.6553 XY= 6.2024 YY= 141.2374 ZY= 9.7818 XZ= 20.8712 YZ= 9.2972 ZZ= 135.4380 Eigenvalues: 123.5708 138.9344 168.5758 14 C Isotropic = 121.4721 Anisotropy = 34.5049 XX= 119.7994 YX= -14.7223 ZX= 14.8247 XY= -15.2186 YY= 133.8895 ZY= 19.1211 XZ= 12.2619 YZ= 9.8921 ZZ= 110.7274 Eigenvalues: 91.0672 128.8738 144.4753 15 N Isotropic = 242.1775 Anisotropy = 35.7839 XX= 245.6886 YX= -9.2473 ZX= 4.9943 XY= -15.0133 YY= 235.6547 ZY= 18.5649 XZ= -4.4078 YZ= 25.7105 ZZ= 245.1892 Eigenvalues: 214.6787 245.8204 266.0334 16 C Isotropic = 131.9204 Anisotropy = 24.8156 XX= 143.6446 YX= -7.3047 ZX= -0.6093 XY= -10.7464 YY= 122.3000 ZY= 4.4849 XZ= -6.1107 YZ= 7.5088 ZZ= 129.8167 Eigenvalues: 117.2722 130.0249 148.4642 17 C Isotropic = 158.2905 Anisotropy = 18.8096 XX= 168.4858 YX= 5.0501 ZX= 0.0229 XY= 3.1262 YY= 155.8734 ZY= 14.1625 XZ= -0.8595 YZ= 12.4730 ZZ= 150.5123 Eigenvalues: 139.3140 164.7273 170.8303 18 O Isotropic = 327.3766 Anisotropy = 43.6552 XX= 331.9221 YX= -7.2119 ZX= -23.3344 XY= -26.8773 YY= 309.3931 ZY= -0.4081 XZ= -6.9319 YZ= 9.3038 ZZ= 340.8146 Eigenvalues: 299.9261 325.7236 356.4801 19 O Isotropic = 271.3637 Anisotropy = 60.8401 XX= 254.6498 YX= -21.5928 ZX= -1.3285 XY= -23.0956 YY= 276.0434 ZY= 46.1667 XZ= 10.7345 YZ= 12.7972 ZZ= 283.3978 Eigenvalues: 231.5961 270.5712 311.9237 20 C Isotropic = 138.5274 Anisotropy = 30.2586 XX= 140.2639 YX= -15.2750 ZX= -1.4160 XY= -6.2565 YY= 151.3307 ZY= 0.3430 XZ= -2.3375 YZ= 9.6905 ZZ= 123.9877 Eigenvalues: 123.0962 133.7863 158.6998 21 C Isotropic = 132.3627 Anisotropy = 21.0311 XX= 138.7628 YX= 11.2812 ZX= -5.0723 XY= 9.3475 YY= 128.5656 ZY= 3.9197 XZ= -7.2072 YZ= -0.7228 ZZ= 129.7596 Eigenvalues: 119.8497 130.8549 146.3834 22 C Isotropic = 144.6812 Anisotropy = 51.9629 XX= 126.7191 YX= -13.2806 ZX= -4.3533 XY= -8.1442 YY= 142.4163 ZY= 20.0425 XZ= 1.3752 YZ= 24.0319 ZZ= 164.9084 Eigenvalues: 118.9331 135.7875 179.3232 23 N Isotropic = 247.7090 Anisotropy = 47.1930 XX= 218.3254 YX= -17.1391 ZX= 2.7392 XY= -13.3022 YY= 273.8886 ZY= -0.4581 XZ= 1.4110 YZ= -11.3993 ZZ= 250.9131 Eigenvalues: 214.4210 249.5351 279.1710 24 C Isotropic = 141.3153 Anisotropy = 37.3577 XX= 148.4877 YX= 7.0009 ZX= -17.8590 XY= 1.5637 YY= 140.1452 ZY= -20.6493 XZ= -5.1591 YZ= -22.2442 ZZ= 135.3130 Eigenvalues: 115.0794 142.6461 166.2204 25 C Isotropic = 139.5345 Anisotropy = 26.7266 XX= 157.2896 YX= 3.5018 ZX= 1.7667 XY= -5.0747 YY= 138.4902 ZY= 0.2881 XZ= 0.2138 YZ= -1.4284 ZZ= 122.8237 Eigenvalues: 122.7762 138.4751 157.3522 26 O Isotropic = 321.2351 Anisotropy = 38.9563 XX= 345.7198 YX= -1.0245 ZX= -11.5356 XY= 7.7007 YY= 314.1253 ZY= -4.9980 XZ= -3.3103 YZ= 13.0098 ZZ= 303.8602 Eigenvalues: 301.0113 315.4879 347.2060 27 O Isotropic = 290.1915 Anisotropy = 58.5551 XX= 302.5212 YX= 15.2413 ZX= 1.6397 XY= 36.5179 YY= 281.7385 ZY= 3.7042 XZ= 22.6957 YZ= 30.5945 ZZ= 286.3147 Eigenvalues: 261.2785 280.0677 329.2282 28 O Isotropic = 315.2930 Anisotropy = 96.7580 XX= 284.9297 YX= 18.2306 ZX= 16.7529 XY= 6.5282 YY= 295.1855 ZY= -50.2403 XZ= 0.6454 YZ= -18.3212 ZZ= 365.7638 Eigenvalues: 268.2027 297.8780 379.7984 29 C Isotropic = 137.0962 Anisotropy = 29.4291 XX= 139.7537 YX= 2.4456 ZX= -9.7219 XY= -2.3726 YY= 131.6327 ZY= -16.6359 XZ= -2.9212 YZ= -21.4227 ZZ= 139.9023 Eigenvalues: 115.6341 138.9390 156.7157 30 C Isotropic = 166.3715 Anisotropy = 28.9423 XX= 185.4806 YX= -1.1660 ZX= -1.6651 XY= 0.5045 YY= 164.1230 ZY= 7.7393 XZ= -2.9845 YZ= 8.3021 ZZ= 149.5109 Eigenvalues: 145.8671 167.5811 185.6664 31 O Isotropic = 319.8550 Anisotropy = 35.9725 XX= 319.0073 YX= 7.0485 ZX= 0.5028 XY= 38.3337 YY= 319.9762 ZY= -3.9055 XZ= 28.8423 YZ= -9.4135 ZZ= 320.5816 Eigenvalues: 289.3221 326.4063 343.8367 32 O Isotropic = 321.4656 Anisotropy = 50.5252 XX= 285.8750 YX= -16.0214 ZX= 16.9656 XY= -6.2618 YY= 350.0759 ZY= 5.6498 XZ= -9.2245 YZ= 14.2403 ZZ= 328.4460 Eigenvalues: 283.3150 325.9329 355.1491 33 N Isotropic = 251.6060 Anisotropy = 34.6320 XX= 274.0094 YX= -6.7813 ZX= 2.7901 XY= 4.5654 YY= 248.6571 ZY= -10.3430 XZ= 5.7393 YZ= -15.2099 ZZ= 232.1514 Eigenvalues: 224.9820 255.1420 274.6939 34 H Isotropic = 29.2490 Anisotropy = 6.2098 XX= 32.0686 YX= -2.1562 ZX= -0.5964 XY= -2.2007 YY= 28.7868 ZY= 2.7423 XZ= 0.0201 YZ= 1.4001 ZZ= 26.8918 Eigenvalues: 25.4114 28.9468 33.3889 35 H Isotropic = 28.2224 Anisotropy = 5.4918 XX= 31.4779 YX= 1.4788 ZX= 0.5934 XY= 0.8124 YY= 28.3523 ZY= -0.1327 XZ= 0.3899 YZ= 0.1238 ZZ= 24.8371 Eigenvalues: 24.7986 27.9851 31.8837 36 H Isotropic = 29.3554 Anisotropy = 3.7213 XX= 29.5250 YX= 0.5445 ZX= 0.8661 XY= 0.8681 YY= 26.8620 ZY= 0.1990 XZ= 0.3137 YZ= -0.2082 ZZ= 31.6793 Eigenvalues: 26.6818 29.5481 31.8363 37 H Isotropic = 28.8055 Anisotropy = 5.3325 XX= 30.4696 YX= 2.1884 ZX= 1.3739 XY= 1.8220 YY= 27.7320 ZY= 2.5354 XZ= 0.3730 YZ= 1.7320 ZZ= 28.2151 Eigenvalues: 25.6163 28.4398 32.3606 38 H Isotropic = 25.2168 Anisotropy = 30.4806 XX= 19.3349 YX= 4.9349 ZX= 2.8008 XY= 4.4564 YY= 40.6639 ZY= 10.4219 XZ= 1.7424 YZ= 10.6454 ZZ= 15.6516 Eigenvalues: 11.7659 18.3473 45.5373 39 H Isotropic = 26.3778 Anisotropy = 8.2696 XX= 31.8728 YX= 0.0740 ZX= 0.8318 XY= 0.2843 YY= 21.3815 ZY= -2.4538 XZ= -1.3357 YZ= -1.9023 ZZ= 25.8790 Eigenvalues: 20.4992 26.7432 31.8908 40 H Isotropic = 31.2397 Anisotropy = 6.1008 XX= 31.4895 YX= 0.3953 ZX= 0.3608 XY= 0.4459 YY= 32.1836 ZY= 4.1975 XZ= 0.3015 YZ= 3.7543 ZZ= 30.0459 Eigenvalues: 26.9976 31.4145 35.3069 41 H Isotropic = 29.5377 Anisotropy = 10.8402 XX= 28.6639 YX= -0.1378 ZX= -0.6895 XY= -0.5089 YY= 34.3832 ZY= -5.7982 XZ= -0.5912 YZ= -4.5297 ZZ= 25.5660 Eigenvalues: 23.0925 28.7561 36.7645 42 H Isotropic = 30.4274 Anisotropy = 15.9894 XX= 37.1292 YX= -5.5936 ZX= -4.4435 XY= -4.6220 YY= 32.3803 ZY= 0.6414 XZ= -3.9241 YZ= -0.2173 ZZ= 21.7727 Eigenvalues: 20.5993 29.5960 41.0870 43 H Isotropic = 32.8533 Anisotropy = 12.3570 XX= 32.7236 YX= 2.7696 ZX= 3.7927 XY= 2.4724 YY= 32.1292 ZY= 5.6259 XZ= 3.1553 YZ= 6.1082 ZZ= 33.7070 Eigenvalues: 26.9746 30.4940 41.0913 44 H Isotropic = 29.1712 Anisotropy = 2.5808 XX= 28.9589 YX= 0.2708 ZX= 0.5278 XY= 0.3718 YY= 28.1636 ZY= 0.6504 XZ= 1.2267 YZ= 0.1055 ZZ= 30.3910 Eigenvalues: 28.0473 28.5746 30.8918 45 H Isotropic = 29.3960 Anisotropy = 6.3021 XX= 29.6579 YX= 0.3507 ZX= 4.1189 XY= 1.6082 YY= 28.4060 ZY= -1.9508 XZ= 2.6917 YZ= -2.9804 ZZ= 30.1240 Eigenvalues: 24.8082 29.7823 33.5973 46 H Isotropic = 26.7138 Anisotropy = 4.0274 XX= 25.4625 YX= 1.7284 ZX= 1.5202 XY= 2.0902 YY= 27.1096 ZY= -1.3035 XZ= -0.0628 YZ= -2.4428 ZZ= 27.5694 Eigenvalues: 23.4989 27.2438 29.3988 47 H Isotropic = 33.0670 Anisotropy = 13.9076 XX= 30.8966 YX= -1.7506 ZX= -1.7140 XY= -1.7252 YY= 32.1090 ZY= 7.5893 XZ= -0.8995 YZ= 7.4714 ZZ= 36.1956 Eigenvalues: 26.2705 30.5919 42.3388 48 H Isotropic = 30.2423 Anisotropy = 17.4235 XX= 40.3957 YX= 4.1951 ZX= 1.4901 XY= 3.3734 YY= 30.9556 ZY= 2.1761 XZ= 1.0349 YZ= 1.0299 ZZ= 19.3755 Eigenvalues: 19.1302 29.7387 41.8579 49 H Isotropic = 28.1408 Anisotropy = 7.9578 XX= 32.1769 YX= 3.4478 ZX= 0.0772 XY= 2.0547 YY= 27.2267 ZY= 0.7448 XZ= 0.6866 YZ= 0.5121 ZZ= 25.0187 Eigenvalues: 24.8268 26.1495 33.4460 50 H Isotropic = 28.9622 Anisotropy = 6.5441 XX= 27.4583 YX= -3.2927 ZX= -1.7370 XY= -3.3678 YY= 31.4035 ZY= -0.8121 XZ= -2.1045 YZ= -0.6074 ZZ= 28.0248 Eigenvalues: 24.4232 29.1385 33.3250 51 H Isotropic = 28.6938 Anisotropy = 20.9308 XX= 32.2538 YX= -1.3718 ZX= -6.6018 XY= 0.2874 YY= 21.9441 ZY= 10.4440 XZ= -8.1251 YZ= 10.2072 ZZ= 31.8834 Eigenvalues: 14.6952 28.7384 42.6476 52 H Isotropic = 28.5298 Anisotropy = 5.0364 XX= 27.3346 YX= -1.0905 ZX= 1.7810 XY= -1.3990 YY= 27.8365 ZY= 2.2769 XZ= 3.1231 YZ= 0.5482 ZZ= 30.4183 Eigenvalues: 24.8914 28.8106 31.8873 53 H Isotropic = 29.8764 Anisotropy = 3.0412 XX= 29.8057 YX= -1.3440 ZX= -0.8368 XY= -1.9582 YY= 29.5448 ZY= -1.0108 XZ= 0.2186 YZ= -2.0633 ZZ= 30.2789 Eigenvalues: 27.3661 30.3593 31.9039 54 H Isotropic = 28.6111 Anisotropy = 4.5480 XX= 26.0497 YX= 1.1443 ZX= 1.4442 XY= 2.9447 YY= 29.4775 ZY= -0.0731 XZ= 2.2764 YZ= 0.7319 ZZ= 30.3060 Eigenvalues: 24.6566 29.5336 31.6431 55 H Isotropic = 28.8906 Anisotropy = 7.0916 XX= 30.4549 YX= -3.8126 ZX= 2.9059 XY= -4.8752 YY= 26.7517 ZY= 0.9612 XZ= 1.1810 YZ= 1.4541 ZZ= 29.4652 Eigenvalues: 23.1480 29.9055 33.6183 56 H Isotropic = 30.6558 Anisotropy = 17.3246 XX= 28.0555 YX= 1.2149 ZX= -7.8487 XY= 1.2999 YY= 26.5173 ZY= -0.2004 XZ= -8.5056 YZ= -0.6534 ZZ= 37.3947 Eigenvalues: 23.0832 26.6788 42.2056 57 H Isotropic = 32.9591 Anisotropy = 15.6044 XX= 29.4047 YX= -6.7851 ZX= 0.1711 XY= -6.5287 YY= 39.9916 ZY= -1.6419 XZ= 0.4432 YZ= -1.3573 ZZ= 29.4808 Eigenvalues: 26.1492 29.3659 43.3620 58 H Isotropic = 27.3649 Anisotropy = 3.4081 XX= 28.2291 YX= 1.1404 ZX= 0.5913 XY= 2.0595 YY= 27.7581 ZY= -1.3690 XZ= 0.9880 YZ= 0.4398 ZZ= 26.1075 Eigenvalues: 25.3521 27.1056 29.6370 59 H Isotropic = 27.9293 Anisotropy = 6.5207 XX= 31.1883 YX= 2.7293 ZX= 0.7302 XY= 2.3430 YY= 25.6384 ZY= 1.3344 XZ= -0.1720 YZ= 1.2689 ZZ= 26.9611 Eigenvalues: 24.1955 27.3160 32.2764 60 H Isotropic = 30.7748 Anisotropy = 20.9542 XX= 43.9600 YX= -1.7224 ZX= -4.2350 XY= -1.2557 YY= 28.9414 ZY= -1.2294 XZ= -4.1628 YZ= -2.5731 ZZ= 19.4229 Eigenvalues: 18.3000 29.2801 44.7443 61 H Isotropic = 32.3740 Anisotropy = 18.7392 XX= 42.9107 YX= 4.2065 ZX= 3.6021 XY= 4.3386 YY= 24.3137 ZY= 1.3894 XZ= 4.1731 YZ= -0.3431 ZZ= 29.8975 Eigenvalues: 23.3614 28.8937 44.8668 62 H Isotropic = 32.7212 Anisotropy = 20.6705 XX= 23.6284 YX= -0.2213 ZX= -0.1833 XY= -0.2207 YY= 28.9355 ZY= -3.8269 XZ= -0.4913 YZ= -4.1178 ZZ= 45.5996 Eigenvalues: 23.6060 28.0560 46.5016 63 H Isotropic = 29.2640 Anisotropy = 2.8808 XX= 28.4914 YX= 1.2120 ZX= 0.6938 XY= 2.0338 YY= 29.1531 ZY= 0.0420 XZ= 0.6370 YZ= 1.0735 ZZ= 30.1476 Eigenvalues: 27.1564 29.4511 31.1845 64 H Isotropic = 29.4610 Anisotropy = 8.6534 XX= 30.5729 YX= 0.9958 ZX= -2.8333 XY= 0.0701 YY= 31.6671 ZY= -5.0803 XZ= -1.5461 YZ= -5.0422 ZZ= 26.1431 Eigenvalues: 22.7963 30.3568 35.2300 65 H Isotropic = 29.4421 Anisotropy = 9.4502 XX= 30.9206 YX= 2.2661 ZX= 2.0393 XY= 2.1904 YY= 29.8311 ZY= 5.8508 XZ= 1.0780 YZ= 4.9414 ZZ= 27.5747 Eigenvalues: 23.1847 29.3994 35.7423 66 H Isotropic = 30.7502 Anisotropy = 19.3333 XX= 32.8887 YX= 3.4478 ZX= -5.7999 XY= 2.8615 YY= 29.8204 ZY= -9.8916 XZ= -6.8376 YZ= -9.5409 ZZ= 29.5414 Eigenvalues: 19.4952 29.1162 43.6391 67 H Isotropic = 32.4195 Anisotropy = 19.8879 XX= 26.2596 YX= 0.8687 ZX= -3.6296 XY= 1.2136 YY= 45.6196 ZY= 0.0742 XZ= -2.3214 YZ= 0.7010 ZZ= 25.3791 Eigenvalues: 22.7699 28.8104 45.6781 68 H Isotropic = 30.4454 Anisotropy = 11.4622 XX= 32.1825 YX= 2.1470 ZX= -4.8024 XY= 0.5990 YY= 27.6177 ZY= -4.3620 XZ= -4.6451 YZ= -4.0491 ZZ= 31.5359 Eigenvalues: 24.5770 28.6722 38.0868 69 H Isotropic = 31.3867 Anisotropy = 17.0370 XX= 37.5435 YX= -7.3756 ZX= 0.2702 XY= -5.4581 YY= 34.5781 ZY= -2.1676 XZ= -0.1053 YZ= -2.1796 ZZ= 22.0385 Eigenvalues: 21.5975 29.8179 42.7448 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12497 -19.12254 -19.12088 -19.11743 -19.11719 Alpha occ. eigenvalues -- -19.11357 -19.10812 -19.10796 -19.10086 -19.09199 Alpha occ. eigenvalues -- -19.06032 -14.32004 -14.31229 -14.26356 -14.26255 Alpha occ. eigenvalues -- -10.27053 -10.26479 -10.23879 -10.23458 -10.23157 Alpha occ. eigenvalues -- -10.22881 -10.22502 -10.22172 -10.22016 -10.21986 Alpha occ. eigenvalues -- -10.21145 -10.21099 -10.20729 -10.20385 -10.19643 Alpha occ. eigenvalues -- -10.18589 -10.18157 -10.15501 -1.10469 -1.09846 Alpha occ. eigenvalues -- -1.06778 -1.06116 -1.05335 -1.05180 -1.03907 Alpha occ. eigenvalues -- -1.03861 -1.03254 -1.02980 -0.99851 -0.92735 Alpha occ. eigenvalues -- -0.91870 -0.89971 -0.88334 -0.80923 -0.80666 Alpha occ. eigenvalues -- -0.80312 -0.79134 -0.77893 -0.73247 -0.72791 Alpha occ. eigenvalues -- -0.70630 -0.69599 -0.65744 -0.64931 -0.63991 Alpha occ. eigenvalues -- -0.62599 -0.61587 -0.61115 -0.58717 -0.57551 Alpha occ. eigenvalues -- -0.57057 -0.56176 -0.55340 -0.54188 -0.53930 Alpha occ. eigenvalues -- -0.53178 -0.52092 -0.51410 -0.51056 -0.50883 Alpha occ. eigenvalues -- -0.50509 -0.50025 -0.49924 -0.49270 -0.47984 Alpha occ. eigenvalues -- -0.47877 -0.46955 -0.46628 -0.45968 -0.45404 Alpha occ. eigenvalues -- -0.45103 -0.44986 -0.44530 -0.44039 -0.43587 Alpha occ. eigenvalues -- -0.43462 -0.42925 -0.41547 -0.41272 -0.40974 Alpha occ. eigenvalues -- -0.40383 -0.40247 -0.38517 -0.38226 -0.38190 Alpha occ. eigenvalues -- -0.36997 -0.36478 -0.35294 -0.35020 -0.34847 Alpha occ. eigenvalues -- -0.34725 -0.34047 -0.33410 -0.32923 -0.32767 Alpha occ. eigenvalues -- -0.32545 -0.31753 -0.30566 -0.29910 -0.29872 Alpha occ. eigenvalues -- -0.28985 -0.28574 -0.27576 -0.27359 -0.27298 Alpha occ. eigenvalues -- -0.27178 -0.26779 -0.26051 -0.25594 -0.25474 Alpha occ. eigenvalues -- -0.24840 -0.24259 -0.23587 -0.20872 -0.19674 Alpha virt. eigenvalues -- 0.07951 0.09334 0.09713 0.10431 0.10901 Alpha virt. eigenvalues -- 0.11110 0.11957 0.12207 0.12599 0.12981 Alpha virt. eigenvalues -- 0.13761 0.13992 0.14529 0.15517 0.15549 Alpha virt. eigenvalues -- 0.16369 0.16584 0.16997 0.17399 0.17835 Alpha virt. eigenvalues -- 0.18170 0.18416 0.18931 0.19410 0.19861 Alpha virt. eigenvalues -- 0.20388 0.20460 0.21257 0.21371 0.21801 Alpha virt. eigenvalues -- 0.22013 0.22389 0.22405 0.22692 0.22773 Alpha virt. eigenvalues -- 0.23196 0.23375 0.24172 0.24499 0.24649 Alpha virt. eigenvalues -- 0.25357 0.25501 0.25717 0.25809 0.26264 Alpha virt. eigenvalues -- 0.27093 0.27345 0.27633 0.28384 0.28668 Alpha virt. eigenvalues -- 0.28889 0.29659 0.29830 0.30787 0.30853 Alpha virt. eigenvalues -- 0.31374 0.32046 0.32713 0.32847 0.33215 Alpha virt. eigenvalues -- 0.33803 0.34519 0.35011 0.35654 0.35734 Alpha virt. eigenvalues -- 0.36668 0.37814 0.39055 0.40081 0.41987 Alpha virt. eigenvalues -- 0.42801 0.67014 0.67939 0.68192 0.69560 Alpha virt. eigenvalues -- 0.69881 0.70393 0.71461 0.72247 0.73149 Alpha virt. eigenvalues -- 0.73473 0.74177 0.74673 0.75392 0.75644 Alpha virt. eigenvalues -- 0.76014 0.77756 0.77853 0.78106 0.78609 Alpha virt. eigenvalues -- 0.78956 0.79332 0.79724 0.79871 0.81110 Alpha virt. eigenvalues -- 0.81533 0.82303 0.82601 0.83165 0.83541 Alpha virt. eigenvalues -- 0.84369 0.85031 0.85558 0.85809 0.87435 Alpha virt. eigenvalues -- 0.88128 0.88508 0.89147 0.91410 0.92309 Alpha virt. eigenvalues -- 0.92538 0.92939 0.93867 0.94408 0.95385 Alpha virt. eigenvalues -- 0.97310 0.97841 0.98391 0.98601 0.99223 Alpha virt. eigenvalues -- 0.99472 1.00141 1.01675 1.02036 1.02060 Alpha virt. eigenvalues -- 1.03011 1.03586 1.04135 1.04509 1.05222 Alpha virt. eigenvalues -- 1.05536 1.05710 1.06141 1.06309 1.06559 Alpha virt. eigenvalues -- 1.07097 1.08024 1.08778 1.09095 1.10169 Alpha virt. eigenvalues -- 1.10634 1.10826 1.11956 1.12246 1.12938 Alpha virt. eigenvalues -- 1.13376 1.14438 1.15371 1.16303 1.16763 Alpha virt. eigenvalues -- 1.17926 1.18660 1.20510 1.21219 1.23609 Alpha virt. eigenvalues -- 1.24576 1.26410 1.28612 1.29166 1.29831 Alpha virt. eigenvalues -- 1.31298 1.31571 1.32500 1.34668 1.35539 Alpha virt. eigenvalues -- 1.36625 1.37578 1.38169 1.41866 1.42252 Alpha virt. eigenvalues -- 1.43988 1.44881 1.45961 1.49185 1.50872 Alpha virt. eigenvalues -- 1.54538 1.56378 1.56588 1.58997 1.59378 Alpha virt. eigenvalues -- 1.59882 1.60734 1.62013 1.62923 1.64355 Alpha virt. eigenvalues -- 1.64622 1.64892 1.65272 1.67837 1.68721 Alpha virt. eigenvalues -- 1.69627 1.70053 1.71692 1.72056 1.72669 Alpha virt. eigenvalues -- 1.74053 1.74335 1.74798 1.75904 1.77034 Alpha virt. eigenvalues -- 1.78394 1.81411 1.82227 1.82478 1.85768 Alpha virt. eigenvalues -- 1.85861 1.88677 1.90860 1.91098 1.92740 Alpha virt. eigenvalues -- 1.93615 1.96944 1.98369 1.98756 1.99798 Alpha virt. eigenvalues -- 2.01428 2.01556 2.02645 2.03632 2.04078 Alpha virt. eigenvalues -- 2.04963 2.06539 2.06645 2.07956 2.08165 Alpha virt. eigenvalues -- 2.09370 2.10189 2.10806 2.11286 2.11854 Alpha virt. eigenvalues -- 2.12037 2.12424 2.13220 2.14026 2.14619 Alpha virt. eigenvalues -- 2.14853 2.15293 2.15697 2.16678 2.16952 Alpha virt. eigenvalues -- 2.17407 2.18343 2.19121 2.19827 2.21310 Alpha virt. eigenvalues -- 2.21877 2.22331 2.22930 2.23669 2.24612 Alpha virt. eigenvalues -- 2.25576 2.26192 2.27576 2.28234 2.29031 Alpha virt. eigenvalues -- 2.29061 2.29996 2.31360 2.31789 2.33308 Alpha virt. eigenvalues -- 2.33954 2.34795 2.35953 2.36266 2.36610 Alpha virt. eigenvalues -- 2.38235 2.38290 2.39658 2.39999 2.43325 Alpha virt. eigenvalues -- 2.43872 2.44565 2.45336 2.46637 2.48006 Alpha virt. eigenvalues -- 2.48847 2.49097 2.49250 2.49963 2.51807 Alpha virt. eigenvalues -- 2.52442 2.53408 2.54877 2.55064 2.55939 Alpha virt. eigenvalues -- 2.57283 2.58380 2.58793 2.59083 2.61427 Alpha virt. eigenvalues -- 2.62116 2.62420 2.62666 2.63604 2.63884 Alpha virt. eigenvalues -- 2.65608 2.65755 2.66455 2.66910 2.67226 Alpha virt. eigenvalues -- 2.68141 2.69488 2.70069 2.70563 2.71234 Alpha virt. eigenvalues -- 2.71358 2.71522 2.72058 2.72528 2.72641 Alpha virt. eigenvalues -- 2.73721 2.74411 2.75603 2.75910 2.79277 Alpha virt. eigenvalues -- 2.80279 2.81769 2.82599 2.83304 2.83550 Alpha virt. eigenvalues -- 2.83625 2.84041 2.84650 2.85362 2.86469 Alpha virt. eigenvalues -- 2.89363 2.94483 2.94729 2.95690 2.97712 Alpha virt. eigenvalues -- 2.98871 3.00632 3.02094 3.03732 3.04698 Alpha virt. eigenvalues -- 3.08544 3.26703 3.30532 3.32803 3.34347 Alpha virt. eigenvalues -- 3.40114 3.41829 3.43292 3.43931 3.59309 Alpha virt. eigenvalues -- 3.64671 3.68447 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.081695 2 C 0.059478 3 O -0.539223 4 C -0.084753 5 C 0.088726 6 O -0.519575 7 C 0.395285 8 C -0.246408 9 N -0.487864 10 O -0.535780 11 C -0.105621 12 O -0.532059 13 C 0.065657 14 C 0.349047 15 N -0.489757 16 C 0.037773 17 C -0.095266 18 O -0.503110 19 O -0.537153 20 C 0.078703 21 C 0.062663 22 C -0.007385 23 N -0.512436 24 C 0.045808 25 C 0.053851 26 O -0.482445 27 O -0.476090 28 O -0.474720 29 C 0.028121 30 C -0.146441 31 O -0.496230 32 O -0.479991 33 N -0.519164 34 H 0.158410 35 H 0.160814 36 H 0.178636 37 H 0.174737 38 H 0.284109 39 H 0.172400 40 H 0.131525 41 H 0.194895 42 H 0.196690 43 H 0.177176 44 H 0.170119 45 H 0.123410 46 H 0.178767 47 H 0.175142 48 H 0.201798 49 H 0.203747 50 H 0.229887 51 H 0.267508 52 H 0.159244 53 H 0.122402 54 H 0.131980 55 H 0.111830 56 H 0.221834 57 H 0.194277 58 H 0.205226 59 H 0.188900 60 H 0.270997 61 H 0.253247 62 H 0.257214 63 H 0.153714 64 H 0.158926 65 H 0.139766 66 H 0.266538 67 H 0.259651 68 H 0.235764 69 H 0.213382 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.240105 2 C 0.220292 3 O -0.539223 4 C 0.093883 5 C 0.263463 6 O -0.235466 7 C 0.567685 8 C 0.080011 9 N -0.113999 10 O -0.535780 11 C 0.064498 12 O -0.532059 13 C 0.189067 14 C 0.527814 15 N -0.112817 16 C 0.241520 17 C 0.134621 18 O -0.235602 19 O -0.537153 20 C 0.237948 21 C 0.185065 22 C 0.236425 23 N -0.096325 24 C 0.251034 25 C 0.242751 26 O -0.211449 27 O -0.222843 28 O -0.217506 29 C 0.181836 30 C 0.152252 31 O -0.229693 32 O -0.220339 33 N -0.070017 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 18530.1898 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8629 Y= -9.5784 Z= 1.9901 Tot= 10.5179 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C18H36N4O11\MILO\17-Jan-2007\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\kanamycin_4946\\0, 1\C,0,-1.3043014694,0.993914496,-0.4587364492\C,0,0.2055369565,0.75671 42618,-0.3100844735\O,0,-1.9939926107,0.0049046604,0.3265852457\C,0,-1 .7844625426,2.3713753349,0.0277621871\C,0,1.0264015744,1.942974962,-0. 8458780674\O,0,0.5583196242,-0.4239976066,-1.0151227469\C,0,-2.4282631 191,-1.1350263329,-0.3340652608\C,0,-0.9528913734,3.4829025409,-0.6217 793947\N,0,-3.2164236426,2.6024950293,-0.1860820333\O,0,2.4471300115,1 .7735518247,-0.6443914136\C,0,0.5465642278,3.3216132932,-0.3403674675\ O,0,-3.7502573175,-0.8316409462,-0.8242491741\C,0,-2.4771796665,-2.317 5644612,0.6664560098\C,0,2.9389034945,1.6730537115,0.6575852777\N,0,1. 3033073157,4.4511048199,-0.8871798672\C,0,-4.7274631232,-1.860284826,- 0.9069082993\C,0,-3.8133158549,-2.2562843442,1.4240828302\O,0,-1.38491 97572,-2.3086289278,1.5594418772\O,0,2.8497429894,0.3528631767,1.19427 10183\C,0,4.4174170805,2.087675564,0.6474196197\C,0,-4.935225791,-2.60 87931464,0.4470977294\C,0,-4.4789107582,-2.8249761429,-2.0717259605\N, 0,-3.7289260884,-3.0895845994,2.6279907651\C,0,3.5074400421,-0.6410690 017,0.3911855233\C,0,5.235196844,1.0720331968,-0.1478500789\O,0,4.5427 229657,3.3959176152,0.1215888339\O,0,-6.1622624706,-2.2771795704,1.091 6957465\O,0,-4.5008016562,-2.0782035742,-3.2742936526\C,0,5.0130425787 ,-0.3415593361,0.3909597663\C,0,3.1091503742,-1.9902714508,0.981694505 4\O,0,6.6004106716,1.4679618403,-0.0474788501\O,0,5.7581744285,-1.2169 508806,-0.4651049443\N,0,1.6471632645,-2.1228609537,0.9446739084\H,0,- 1.5776775765,0.8774300421,-1.517256754\H,0,0.4028617964,0.640060049,0. 7627991208\H,0,-1.6182121065,2.4059463964,1.1145185202\H,0,0.938892226 8,1.9334308525,-1.9400391468\H,0,0.8889478193,-1.0992723337,-0.3691557 777\H,0,-1.7707930718,-1.3564741969,-1.180734294\H,0,-1.1216333397,3.4 763169436,-1.7118957729\H,0,-1.2898228227,4.457741937,-0.2574619081\H, 0,-3.7167315792,1.7778761155,0.1480348921\H,0,-3.3966830667,2.62822941 15,-1.1915280226\H,0,0.6741609133,3.3621663112,0.7508844614\H,0,-2.451 4756764,-3.253416272,0.0768130185\H,0,2.3758350371,2.2919813787,1.3633 192025\H,0,1.2022277784,4.4550050209,-1.9035416201\H,0,2.2977550999,4. 2962560197,-0.7128164392\H,0,-5.6524325818,-1.3175281381,-1.1336174413 \H,0,-3.9646713617,-1.2242480749,1.7570209491\H,0,-1.7843931429,-2.595 7684421,2.4089427986\H,0,4.7650525541,2.0586843407,1.6925907704\H,0,-4 .8960947209,-3.6993428193,0.2657864113\H,0,-3.5185903219,-3.3485037364 ,-1.9370818256\H,0,-5.2720802825,-3.5944101683,-2.0577810394\H,0,-4.49 46557531,-2.8601066595,3.2574643514\H,0,-3.8384877894,-4.0753158872,2. 3864119861\H,0,3.126965375,-0.5858277013,-0.634367414\H,0,4.9058186084 ,1.0982849,-1.1963886953\H,0,5.4921308869,3.5319947858,-0.0356685676\H ,0,-6.8943132462,-2.5515242026,0.5178179035\H,0,-4.2291318101,-2.66294 74592,-3.9973473256\H,0,5.3996638297,-0.3896223749,1.4204488305\H,0,3. 5436053177,-2.7800146327,0.358153001\H,0,3.5299039042,-2.0906638064,1. 9966175282\H,0,7.1084200898,0.7988276498,-0.5349493478\H,0,5.945840128 3,-2.0327256778,0.0218266369\H,0,1.2139227122,-1.601965271,1.703102569 5\H,0,1.340058351,-3.0859851766,1.0486355279\\Version=IA64L-G03RevC.02 \State=1-A\HF=-1742.659022\RMSD=6.258e-09\Dipole=-0.1030207,-4.1317481 ,0.2043131\PG=C01 [X(C18H36N4O11)]\\@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 11 minutes 15.8 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 11:27:37 2007.