Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31450.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31451. 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 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------- L_cystine_3774 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.1307 -0.5877 0.6819 C 1.5815 -0.6152 0.5584 C 3.6611 0.0963 1.8512 N 3.6479 -1.966 0.644 S 1.0133 -1.3043 -1.0168 O 4.8727 0.2135 2.0078 O 2.9536 0.5902 2.717 S -1.0133 -1.5327 -0.6212 C -1.5815 0.176 -0.8119 C -3.1307 0.2967 -0.8499 C -3.6611 1.6513 -0.8422 N -3.6479 -0.4252 -2.0246 O -4.8727 1.8455 -0.819 O -2.9536 2.6481 -0.8474 H 3.5267 -0.071 -0.197 H 1.1988 0.4058 0.6109 H 1.1552 -1.1835 1.3889 H 4.6692 -1.9233 0.6721 H 3.3405 -2.4393 1.4966 H 5.1991 0.6271 2.7139 H -1.1988 0.732 0.046 H -1.1552 0.611 -1.7194 H -3.5267 -0.2061 0.037 H -4.6692 -0.3796 -2.0016 H -3.3405 0.0764 -2.8608 H -5.1991 2.6638 -0.8139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5544 estimate D2E/DX2 ! ! R2 R(1,3) 1.4548 estimate D2E/DX2 ! ! R3 R(1,4) 1.4726 estimate D2E/DX2 ! ! R4 R(1,15) 1.0937 estimate D2E/DX2 ! ! R5 R(2,5) 1.8108 estimate D2E/DX2 ! ! R6 R(2,16) 1.0916 estimate D2E/DX2 ! ! R7 R(2,17) 1.0929 estimate D2E/DX2 ! ! R8 R(3,6) 1.2273 estimate D2E/DX2 ! ! R9 R(3,7) 1.2223 estimate D2E/DX2 ! ! R10 R(4,18) 1.0226 estimate D2E/DX2 ! ! R11 R(4,19) 1.0225 estimate D2E/DX2 ! ! R12 R(5,8) 2.0774 estimate D2E/DX2 ! ! R13 R(6,20) 0.881 estimate D2E/DX2 ! ! R14 R(8,9) 1.8108 estimate D2E/DX2 ! ! R15 R(9,10) 1.5544 estimate D2E/DX2 ! ! R16 R(9,21) 1.0916 estimate D2E/DX2 ! ! R17 R(9,22) 1.0929 estimate D2E/DX2 ! ! R18 R(10,11) 1.4548 estimate D2E/DX2 ! ! R19 R(10,12) 1.4726 estimate D2E/DX2 ! ! R20 R(10,23) 1.0937 estimate D2E/DX2 ! ! R21 R(11,13) 1.2273 estimate D2E/DX2 ! ! R22 R(11,14) 1.2224 estimate D2E/DX2 ! ! R23 R(12,24) 1.0226 estimate D2E/DX2 ! ! R24 R(12,25) 1.0224 estimate D2E/DX2 ! ! R25 R(13,26) 0.881 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.8207 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3561 estimate D2E/DX2 ! ! A3 A(2,1,15) 107.7805 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4322 estimate D2E/DX2 ! ! A5 A(3,1,15) 106.9633 estimate D2E/DX2 ! ! A6 A(4,1,15) 107.1165 estimate D2E/DX2 ! ! A7 A(1,2,5) 112.867 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.2108 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.7302 estimate D2E/DX2 ! ! A10 A(5,2,16) 106.7239 estimate D2E/DX2 ! ! A11 A(5,2,17) 109.9231 estimate D2E/DX2 ! ! A12 A(16,2,17) 108.2435 estimate D2E/DX2 ! ! A13 A(1,3,6) 120.4896 estimate D2E/DX2 ! ! A14 A(1,3,7) 123.2479 estimate D2E/DX2 ! ! A15 A(6,3,7) 116.26 estimate D2E/DX2 ! ! A16 A(1,4,18) 108.1183 estimate D2E/DX2 ! ! A17 A(1,4,19) 107.8303 estimate D2E/DX2 ! ! A18 A(18,4,19) 107.2586 estimate D2E/DX2 ! ! A19 A(2,5,8) 100.5034 estimate D2E/DX2 ! ! A20 A(3,6,20) 120.8535 estimate D2E/DX2 ! ! A21 A(5,8,9) 100.5043 estimate D2E/DX2 ! ! A22 A(8,9,10) 112.8673 estimate D2E/DX2 ! ! A23 A(8,9,21) 106.7297 estimate D2E/DX2 ! ! A24 A(8,9,22) 109.9151 estimate D2E/DX2 ! ! A25 A(10,9,21) 109.2132 estimate D2E/DX2 ! ! A26 A(10,9,22) 109.7276 estimate D2E/DX2 ! ! A27 A(21,9,22) 108.2459 estimate D2E/DX2 ! ! A28 A(9,10,11) 115.8211 estimate D2E/DX2 ! ! A29 A(9,10,12) 109.3589 estimate D2E/DX2 ! ! A30 A(9,10,23) 107.7788 estimate D2E/DX2 ! ! A31 A(11,10,12) 109.4291 estimate D2E/DX2 ! ! A32 A(11,10,23) 106.9636 estimate D2E/DX2 ! ! A33 A(12,10,23) 107.1177 estimate D2E/DX2 ! ! A34 A(10,11,13) 120.4894 estimate D2E/DX2 ! ! A35 A(10,11,14) 123.2485 estimate D2E/DX2 ! ! A36 A(13,11,14) 116.2597 estimate D2E/DX2 ! ! A37 A(10,12,24) 108.1179 estimate D2E/DX2 ! ! A38 A(10,12,25) 107.8374 estimate D2E/DX2 ! ! A39 A(24,12,25) 107.2658 estimate D2E/DX2 ! ! A40 A(11,13,26) 120.8526 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 173.0099 estimate D2E/DX2 ! ! D2 D(3,1,2,16) 54.4763 estimate D2E/DX2 ! ! D3 D(3,1,2,17) -64.0239 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -62.8159 estimate D2E/DX2 ! ! D5 D(4,1,2,16) 178.6505 estimate D2E/DX2 ! ! D6 D(4,1,2,17) 60.1503 estimate D2E/DX2 ! ! D7 D(15,1,2,5) 53.3042 estimate D2E/DX2 ! ! D8 D(15,1,2,16) -65.2295 estimate D2E/DX2 ! ! D9 D(15,1,2,17) 176.2703 estimate D2E/DX2 ! ! D10 D(2,1,3,6) -177.2213 estimate D2E/DX2 ! ! D11 D(2,1,3,7) 2.1895 estimate D2E/DX2 ! ! D12 D(4,1,3,6) 58.6439 estimate D2E/DX2 ! ! D13 D(4,1,3,7) -121.9452 estimate D2E/DX2 ! ! D14 D(15,1,3,6) -57.0714 estimate D2E/DX2 ! ! D15 D(15,1,3,7) 122.3394 estimate D2E/DX2 ! ! D16 D(2,1,4,18) 176.7876 estimate D2E/DX2 ! ! D17 D(2,1,4,19) -67.5442 estimate D2E/DX2 ! ! D18 D(3,1,4,18) -55.3717 estimate D2E/DX2 ! ! D19 D(3,1,4,19) 60.2965 estimate D2E/DX2 ! ! D20 D(15,1,4,18) 60.2459 estimate D2E/DX2 ! ! D21 D(15,1,4,19) 175.9141 estimate D2E/DX2 ! ! D22 D(1,2,5,8) 168.6541 estimate D2E/DX2 ! ! D23 D(16,2,5,8) -71.3722 estimate D2E/DX2 ! ! D24 D(17,2,5,8) 45.7954 estimate D2E/DX2 ! ! D25 D(1,3,6,20) 179.9725 estimate D2E/DX2 ! ! D26 D(7,3,6,20) 0.5219 estimate D2E/DX2 ! ! D27 D(2,5,8,9) 77.9238 estimate D2E/DX2 ! ! D28 D(5,8,9,10) 168.6506 estimate D2E/DX2 ! ! D29 D(5,8,9,21) -71.3688 estimate D2E/DX2 ! ! D30 D(5,8,9,22) 45.8009 estimate D2E/DX2 ! ! D31 D(8,9,10,11) 173.0144 estimate D2E/DX2 ! ! D32 D(8,9,10,12) -62.813 estimate D2E/DX2 ! ! D33 D(8,9,10,23) 53.309 estimate D2E/DX2 ! ! D34 D(21,9,10,11) 54.4717 estimate D2E/DX2 ! ! D35 D(21,9,10,12) 178.6444 estimate D2E/DX2 ! ! D36 D(21,9,10,23) -65.2337 estimate D2E/DX2 ! ! D37 D(22,9,10,11) -64.0314 estimate D2E/DX2 ! ! D38 D(22,9,10,12) 60.1412 estimate D2E/DX2 ! ! D39 D(22,9,10,23) 176.2632 estimate D2E/DX2 ! ! D40 D(9,10,11,13) -177.2185 estimate D2E/DX2 ! ! D41 D(9,10,11,14) 2.1934 estimate D2E/DX2 ! ! D42 D(12,10,11,13) 58.6453 estimate D2E/DX2 ! ! D43 D(12,10,11,14) -121.9429 estimate D2E/DX2 ! ! D44 D(23,10,11,13) -57.0701 estimate D2E/DX2 ! ! D45 D(23,10,11,14) 122.3418 estimate D2E/DX2 ! ! D46 D(9,10,12,24) 176.7799 estimate D2E/DX2 ! ! D47 D(9,10,12,25) -67.5401 estimate D2E/DX2 ! ! D48 D(11,10,12,24) -55.379 estimate D2E/DX2 ! ! D49 D(11,10,12,25) 60.301 estimate D2E/DX2 ! ! D50 D(23,10,12,24) 60.2381 estimate D2E/DX2 ! ! D51 D(23,10,12,25) 175.9181 estimate D2E/DX2 ! ! D52 D(10,11,13,26) 179.9749 estimate D2E/DX2 ! ! D53 D(14,11,13,26) 0.5233 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 128 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554358 0.000000 3 C 1.454800 2.549961 0.000000 4 N 1.472631 2.470222 2.389684 0.000000 5 S 2.807575 1.810791 4.147041 3.183900 0.000000 6 O 2.331201 3.690461 1.227287 2.847860 5.132922 7 O 2.358060 2.827579 1.222335 3.363561 4.614668 8 S 4.445653 2.994370 5.533210 4.849254 2.077444 9 C 5.001950 3.536706 5.880757 5.835618 2.994371 10 C 6.506436 5.001970 7.311952 7.300751 4.445649 11 C 7.311946 5.880779 7.955315 8.289459 5.533179 12 N 7.300751 5.835633 8.289467 7.919860 4.849254 13 O 8.498681 7.043364 9.111279 9.448202 6.678724 14 O 7.058886 5.761296 7.586065 8.191092 5.602362 15 H 1.093737 2.156522 2.059412 2.076775 2.917239 16 H 2.173550 1.091630 2.774357 3.409490 2.368176 17 H 2.181153 1.092898 2.851516 2.716751 2.412907 18 H 2.037377 3.355286 2.546630 1.022578 4.074451 19 H 2.033759 2.702155 2.580270 1.022465 3.608499 20 H 3.143731 4.390503 1.841587 3.662632 5.930375 21 H 4.570618 3.131704 5.223169 5.579185 3.188957 22 H 5.056883 3.765829 6.017545 5.941074 2.977316 23 H 6.699439 5.151012 7.419382 7.412191 4.788333 24 H 8.251237 6.758725 9.190454 8.870739 5.840865 25 H 7.407306 6.032854 8.439534 8.080393 4.925672 26 H 9.066159 7.655820 9.601977 10.091082 7.374341 6 7 8 9 10 6 O 0.000000 7 O 2.080339 0.000000 8 S 6.678761 5.602373 0.000000 9 C 7.043352 5.761235 1.810766 0.000000 10 C 8.498693 7.058868 2.807560 1.554359 0.000000 11 C 9.111285 7.586046 4.146992 2.549934 1.454759 12 N 9.448217 8.191069 3.183898 2.470241 1.472602 13 O 10.277502 8.679288 5.132867 3.690431 2.331159 14 O 8.679310 7.199647 4.614653 2.827578 2.358061 15 H 2.598807 3.042536 4.788331 5.151002 6.699437 16 H 3.935206 2.747541 3.188924 3.131651 4.570603 17 H 4.019260 2.853788 2.977387 3.765805 5.056892 18 H 2.528126 3.666413 5.840890 6.758740 8.251262 19 H 3.105851 3.288911 4.925706 6.032831 7.407306 20 H 0.881010 2.245805 7.374384 7.655801 9.066168 21 H 6.401610 4.939309 2.368213 1.091599 2.173559 22 H 7.098282 6.046843 2.412805 1.092938 2.181150 23 H 8.637710 7.057675 2.917237 2.156487 1.093716 24 H 10.367011 9.017360 4.074402 3.355290 2.037346 25 H 9.548755 8.425648 3.608444 2.702220 2.033781 26 H 10.742770 9.123244 5.930318 4.390465 3.143682 11 12 13 14 15 11 C 0.000000 12 N 2.389581 0.000000 13 O 1.227284 2.847751 0.000000 14 O 1.222372 3.363484 2.080365 0.000000 15 H 7.419371 7.412184 8.637695 7.057678 0.000000 16 H 5.223160 5.579151 6.401598 4.939329 2.509813 17 H 6.017528 5.941109 7.098256 6.046853 3.062147 18 H 9.190472 8.870775 10.367019 9.017409 2.343428 19 H 8.439514 8.080420 9.548726 8.425655 2.917498 20 H 9.601978 10.091091 10.742767 9.123257 3.428936 21 H 2.774335 3.409485 3.935181 2.747531 4.799397 22 H 2.851533 2.716691 4.019268 2.853840 4.970213 23 H 2.059367 2.076750 2.598753 3.042542 7.058573 24 H 2.546572 1.022576 2.528048 3.666392 8.397892 25 H 2.580279 1.022413 3.105849 3.288938 7.367224 26 H 1.841576 3.662504 0.881010 2.245805 9.165112 16 17 18 19 20 16 H 0.000000 17 H 1.770045 0.000000 18 H 4.179968 3.661871 0.000000 19 H 3.669596 2.522730 1.646663 0.000000 20 H 4.524819 4.624611 3.309725 3.786690 0.000000 21 H 2.484754 3.318710 6.471170 5.724214 6.932663 22 H 3.318693 4.268455 6.787163 6.313343 7.748002 23 H 4.799389 4.970225 8.397911 7.367228 9.165130 24 H 6.471123 6.787148 9.835517 8.979703 10.983293 25 H 5.724199 6.313368 8.979726 8.363698 10.212998 26 H 6.932658 7.747979 10.983307 10.212973 11.167636 21 22 23 24 25 21 H 0.000000 22 H 1.770079 0.000000 23 H 2.509827 3.062124 0.000000 24 H 4.179952 3.661847 2.343352 0.000000 25 H 3.669629 2.522722 2.917485 1.646695 0.000000 26 H 4.524785 4.624613 3.428889 3.309639 3.786665 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234322 -0.032987 0.350140 2 6 0 -1.762611 -0.118548 -0.142581 3 6 0 -3.976983 1.144027 -0.073578 4 7 0 -3.959386 -1.245578 -0.065251 5 16 0 -0.854429 -1.502931 0.590669 6 8 0 -5.129523 1.323821 0.307944 7 8 0 -3.508776 2.004662 -0.804462 8 16 0 0.854448 -1.502921 -0.590650 9 6 0 1.762585 -0.118498 0.142516 10 6 0 3.234317 -0.032964 -0.350153 11 6 0 3.976971 1.144002 0.073570 12 7 0 3.959399 -1.245500 0.065260 13 8 0 5.129507 1.323787 -0.307960 14 8 0 3.508781 2.004650 0.804511 15 1 0 -3.220470 -0.024969 1.443759 16 1 0 -1.233809 0.791912 0.145667 17 1 0 -1.742336 -0.195453 -1.232582 18 1 0 -4.907747 -1.194552 0.313792 19 1 0 -4.038787 -1.229160 -1.084496 20 1 0 -5.583553 2.035061 0.054617 21 1 0 1.233808 0.791964 -0.145655 22 1 0 1.742323 -0.195534 1.232547 23 1 0 3.220473 -0.024944 -1.443752 24 1 0 4.907721 -1.194506 -0.313878 25 1 0 4.038780 -1.229209 1.084457 26 1 0 5.583548 2.035005 -0.054593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0539873 0.1899586 0.1673027 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1126.8898505733 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) 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) 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) = -1442.55982332 A.U. after 14 cycles Convg = 0.3637D-08 -V/T = 2.0048 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.88389 -88.88388 -19.20767 -19.20767 -19.11671 Alpha occ. eigenvalues -- -19.11671 -14.33200 -14.33200 -10.31417 -10.31417 Alpha occ. eigenvalues -- -10.24099 -10.24098 -10.21636 -10.21636 -7.94546 Alpha occ. eigenvalues -- -7.94543 -5.91113 -5.91098 -5.90685 -5.90682 Alpha occ. eigenvalues -- -5.89923 -5.89923 -1.17480 -1.17480 -1.00734 Alpha occ. eigenvalues -- -1.00732 -0.91177 -0.91120 -0.81982 -0.77424 Alpha occ. eigenvalues -- -0.75375 -0.74053 -0.70381 -0.65838 -0.61745 Alpha occ. eigenvalues -- -0.57667 -0.53662 -0.52628 -0.51701 -0.51305 Alpha occ. eigenvalues -- -0.48935 -0.48925 -0.47745 -0.47676 -0.44718 Alpha occ. eigenvalues -- -0.44666 -0.41503 -0.40342 -0.39549 -0.39349 Alpha occ. eigenvalues -- -0.38219 -0.37560 -0.37260 -0.34210 -0.31360 Alpha occ. eigenvalues -- -0.31336 -0.31269 -0.28335 -0.28133 -0.24487 Alpha occ. eigenvalues -- -0.24269 -0.22936 -0.22525 Alpha virt. eigenvalues -- -0.02194 0.01109 0.01573 0.05700 0.05777 Alpha virt. eigenvalues -- 0.07205 0.07413 0.09652 0.10289 0.11523 Alpha virt. eigenvalues -- 0.11828 0.12484 0.14462 0.15453 0.16482 Alpha virt. eigenvalues -- 0.17814 0.17931 0.18822 0.22397 0.24244 Alpha virt. eigenvalues -- 0.25485 0.26711 0.29122 0.32101 0.33861 Alpha virt. eigenvalues -- 0.35344 0.37372 0.37414 0.38687 0.40617 Alpha virt. eigenvalues -- 0.40813 0.42159 0.43700 0.46720 0.49255 Alpha virt. eigenvalues -- 0.50925 0.53575 0.53603 0.54751 0.56791 Alpha virt. eigenvalues -- 0.58206 0.58655 0.59075 0.60580 0.61524 Alpha virt. eigenvalues -- 0.62252 0.63561 0.65758 0.66468 0.67511 Alpha virt. eigenvalues -- 0.69772 0.70010 0.71159 0.71911 0.71988 Alpha virt. eigenvalues -- 0.75667 0.79504 0.79906 0.83258 0.83720 Alpha virt. eigenvalues -- 0.84396 0.84886 0.85674 0.86374 0.86768 Alpha virt. eigenvalues -- 0.87699 0.87908 0.89189 0.89533 0.89989 Alpha virt. eigenvalues -- 0.90620 0.90818 0.93003 0.93066 0.93649 Alpha virt. eigenvalues -- 0.94031 0.95495 0.96020 0.96867 0.96899 Alpha virt. eigenvalues -- 0.97211 0.99734 0.99788 1.00712 1.01992 Alpha virt. eigenvalues -- 1.04367 1.05017 1.09023 1.10819 1.12566 Alpha virt. eigenvalues -- 1.13524 1.13621 1.16184 1.21186 1.23457 Alpha virt. eigenvalues -- 1.27883 1.28842 1.36278 1.36496 1.39546 Alpha virt. eigenvalues -- 1.40371 1.46107 1.47224 1.51321 1.52037 Alpha virt. eigenvalues -- 1.55398 1.55442 1.64411 1.64532 1.66477 Alpha virt. eigenvalues -- 1.67183 1.74720 1.75412 1.75470 1.75994 Alpha virt. eigenvalues -- 1.80112 1.80678 1.82955 1.84524 1.85029 Alpha virt. eigenvalues -- 1.85641 1.88453 1.88750 1.92321 1.92421 Alpha virt. eigenvalues -- 1.96161 1.96510 2.00835 2.02264 2.06704 Alpha virt. eigenvalues -- 2.06820 2.09050 2.09235 2.14685 2.14814 Alpha virt. eigenvalues -- 2.15640 2.16295 2.19038 2.21565 2.22819 Alpha virt. eigenvalues -- 2.23650 2.32384 2.33044 2.33222 2.33480 Alpha virt. eigenvalues -- 2.43270 2.44589 2.48157 2.50861 2.58671 Alpha virt. eigenvalues -- 2.60954 2.63923 2.65176 2.68253 2.68814 Alpha virt. eigenvalues -- 2.71787 2.71931 2.88666 2.88738 2.93517 Alpha virt. eigenvalues -- 2.93615 3.06248 3.06395 3.19112 3.19766 Alpha virt. eigenvalues -- 3.78192 3.78651 3.84994 3.91798 3.93055 Alpha virt. eigenvalues -- 3.96731 4.15435 4.15863 4.26157 4.26701 Alpha virt. eigenvalues -- 4.34747 4.36931 4.61937 4.63138 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.085455 2 C -0.412873 3 C 0.528615 4 N -0.686324 5 S 0.046122 6 O -0.481634 7 O -0.501792 8 S 0.046120 9 C -0.412878 10 C -0.085438 11 C 0.528625 12 N -0.686344 13 O -0.481629 14 O -0.501824 15 H 0.176321 16 H 0.192565 17 H 0.190639 18 H 0.311634 19 H 0.304013 20 H 0.418168 21 H 0.192575 22 H 0.190630 23 H 0.176321 24 H 0.311639 25 H 0.304034 26 H 0.418169 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.090866 2 C -0.029669 3 C 0.528615 4 N -0.070677 5 S 0.046122 6 O -0.063465 7 O -0.501792 8 S 0.046120 9 C -0.029674 10 C 0.090884 11 C 0.528625 12 N -0.070671 13 O -0.063459 14 O -0.501824 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6038.8491 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.0012 Z= -0.0002 Tot= 2.0012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.142997975 RMS 0.026811698 Step number 1 out of a maximum of 128 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 0.00230 0.00230 0.00273 Eigenvalues --- 0.00731 0.00731 0.01364 0.01364 0.01951 Eigenvalues --- 0.01952 0.03976 0.03976 0.04227 0.04227 Eigenvalues --- 0.04540 0.04541 0.04691 0.04691 0.05166 Eigenvalues --- 0.05166 0.05686 0.05686 0.06971 0.06971 Eigenvalues --- 0.11374 0.11374 0.13859 0.13859 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17845 0.17846 0.18948 0.18949 0.22073 Eigenvalues --- 0.22073 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25285 0.25287 0.27043 Eigenvalues --- 0.27284 0.27284 0.34384 0.34387 0.34475 Eigenvalues --- 0.34480 0.34625 0.34629 0.35427 0.35431 Eigenvalues --- 0.37623 0.37628 0.43929 0.43930 0.43947 Eigenvalues --- 0.43955 0.76628 0.76628 0.92226 0.92227 Eigenvalues --- 0.94340 0.943561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=2.041D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.638D-01. Angle between NR and scaled steps= 70.10 degrees. Angle between quadratic step and forces= 18.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04316810 RMS(Int)= 0.00083166 Iteration 2 RMS(Cart)= 0.00146579 RMS(Int)= 0.00004397 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00004395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93731 -0.01327 0.00000 -0.02084 -0.02084 2.91647 R2 2.74917 0.03906 0.00000 0.05278 0.05278 2.80195 R3 2.78287 0.00908 0.00000 0.01264 0.01264 2.79551 R4 2.06686 0.00512 0.00000 0.00724 0.00724 2.07410 R5 3.42190 0.01461 0.00000 0.02368 0.02368 3.44558 R6 2.06288 0.00061 0.00000 0.00086 0.00086 2.06375 R7 2.06528 0.00050 0.00000 0.00070 0.00070 2.06598 R8 2.31924 0.14300 0.00000 0.11119 0.11119 2.43042 R9 2.30988 0.02595 0.00000 0.01985 0.01985 2.32973 R10 1.93239 -0.00287 0.00000 -0.00358 -0.00358 1.92882 R11 1.93218 -0.00159 0.00000 -0.00198 -0.00198 1.93019 R12 3.92580 0.00142 0.00000 0.00223 0.00223 3.92803 R13 1.66487 0.11495 0.00000 0.10172 0.10172 1.76658 R14 3.42185 0.01462 0.00000 0.02370 0.02370 3.44555 R15 2.93731 -0.01327 0.00000 -0.02084 -0.02084 2.91648 R16 2.06282 0.00063 0.00000 0.00089 0.00089 2.06371 R17 2.06535 0.00047 0.00000 0.00067 0.00067 2.06602 R18 2.74910 0.03909 0.00000 0.05281 0.05281 2.80191 R19 2.78281 0.00909 0.00000 0.01266 0.01266 2.79547 R20 2.06682 0.00514 0.00000 0.00726 0.00726 2.07408 R21 2.31923 0.14300 0.00000 0.11119 0.11119 2.43042 R22 2.30995 0.02590 0.00000 0.01981 0.01981 2.32976 R23 1.93239 -0.00288 0.00000 -0.00358 -0.00358 1.92881 R24 1.93208 -0.00156 0.00000 -0.00194 -0.00194 1.93014 R25 1.66487 0.11495 0.00000 0.10172 0.10172 1.76658 A1 2.02145 -0.01754 0.00000 -0.03244 -0.03245 1.98901 A2 1.90862 0.00464 0.00000 0.00827 0.00841 1.91703 A3 1.88112 0.00416 0.00000 0.00712 0.00712 1.88824 A4 1.90995 0.01070 0.00000 0.01993 0.01998 1.92993 A5 1.86686 0.00379 0.00000 0.00716 0.00713 1.87399 A6 1.86954 -0.00536 0.00000 -0.00923 -0.00933 1.86021 A7 1.96990 -0.00887 0.00000 -0.01513 -0.01513 1.95477 A8 1.90609 -0.00181 0.00000 -0.00412 -0.00408 1.90200 A9 1.91515 0.00318 0.00000 0.00510 0.00510 1.92025 A10 1.86268 0.00766 0.00000 0.01511 0.01508 1.87776 A11 1.91852 0.00147 0.00000 0.00185 0.00184 1.92036 A12 1.88920 -0.00136 0.00000 -0.00228 -0.00230 1.88690 A13 2.10294 -0.04166 0.00000 -0.06787 -0.06787 2.03507 A14 2.15108 -0.00544 0.00000 -0.00886 -0.00887 2.14221 A15 2.02912 0.04712 0.00000 0.07677 0.07677 2.10589 A16 1.88702 0.00537 0.00000 0.01042 0.01040 1.89741 A17 1.88199 0.00426 0.00000 0.00831 0.00828 1.89028 A18 1.87202 -0.00319 0.00000 -0.00570 -0.00576 1.86626 A19 1.75412 0.00771 0.00000 0.01256 0.01256 1.76667 A20 2.10929 -0.03253 0.00000 -0.06210 -0.06210 2.04719 A21 1.75413 0.00771 0.00000 0.01255 0.01255 1.76668 A22 1.96991 -0.00888 0.00000 -0.01514 -0.01513 1.95477 A23 1.86278 0.00765 0.00000 0.01509 0.01507 1.87785 A24 1.91838 0.00148 0.00000 0.00187 0.00186 1.92024 A25 1.90613 -0.00181 0.00000 -0.00412 -0.00409 1.90205 A26 1.91511 0.00318 0.00000 0.00510 0.00510 1.92020 A27 1.88925 -0.00136 0.00000 -0.00229 -0.00231 1.88694 A28 2.02146 -0.01754 0.00000 -0.03245 -0.03245 1.98901 A29 1.90867 0.00463 0.00000 0.00826 0.00839 1.91707 A30 1.88110 0.00417 0.00000 0.00713 0.00712 1.88822 A31 1.90990 0.01071 0.00000 0.01994 0.02000 1.92989 A32 1.86687 0.00379 0.00000 0.00716 0.00713 1.87399 A33 1.86956 -0.00536 0.00000 -0.00924 -0.00933 1.86023 A34 2.10294 -0.04166 0.00000 -0.06785 -0.06786 2.03508 A35 2.15109 -0.00544 0.00000 -0.00886 -0.00887 2.14222 A36 2.02912 0.04712 0.00000 0.07676 0.07676 2.10587 A37 1.88701 0.00538 0.00000 0.01044 0.01041 1.89743 A38 1.88212 0.00425 0.00000 0.00829 0.00826 1.89037 A39 1.87214 -0.00320 0.00000 -0.00571 -0.00577 1.86637 A40 2.10928 -0.03253 0.00000 -0.06210 -0.06210 2.04718 D1 3.01959 -0.00113 0.00000 -0.00135 -0.00132 3.01827 D2 0.95079 -0.00396 0.00000 -0.00804 -0.00804 0.94275 D3 -1.11743 -0.00311 0.00000 -0.00582 -0.00580 -1.12323 D4 -1.09634 0.00385 0.00000 0.00777 0.00777 -1.08857 D5 3.11804 0.00102 0.00000 0.00108 0.00105 3.11909 D6 1.04982 0.00186 0.00000 0.00330 0.00329 1.05311 D7 0.93033 0.00224 0.00000 0.00512 0.00513 0.93547 D8 -1.13847 -0.00059 0.00000 -0.00157 -0.00159 -1.14006 D9 3.07650 0.00025 0.00000 0.00065 0.00065 3.07715 D10 -3.09310 0.00083 0.00000 0.00110 0.00105 -3.09204 D11 0.03821 0.00298 0.00000 0.00665 0.00656 0.04477 D12 1.02353 -0.00099 0.00000 -0.00195 -0.00182 1.02171 D13 -2.12835 0.00116 0.00000 0.00360 0.00368 -2.12466 D14 -0.99608 -0.00217 0.00000 -0.00508 -0.00510 -1.00118 D15 2.13523 -0.00002 0.00000 0.00047 0.00041 2.13563 D16 3.08553 0.00481 0.00000 0.00855 0.00849 3.09401 D17 -1.17887 0.00604 0.00000 0.01154 0.01151 -1.16736 D18 -0.96642 -0.00663 0.00000 -0.01273 -0.01269 -0.97911 D19 1.05237 -0.00540 0.00000 -0.00974 -0.00967 1.04271 D20 1.05149 0.00042 0.00000 0.00089 0.00086 1.05235 D21 3.07028 0.00164 0.00000 0.00388 0.00389 3.07417 D22 2.94357 0.00201 0.00000 0.00469 0.00473 2.94830 D23 -1.24568 -0.00041 0.00000 0.00064 0.00058 -1.24510 D24 0.79928 0.00305 0.00000 0.00738 0.00740 0.80668 D25 3.14111 0.00114 0.00000 0.00303 0.00311 -3.13897 D26 0.00911 -0.00061 0.00000 -0.00173 -0.00181 0.00730 D27 1.36003 0.00267 0.00000 0.00728 0.00728 1.36731 D28 2.94351 0.00201 0.00000 0.00469 0.00474 2.94825 D29 -1.24562 -0.00041 0.00000 0.00063 0.00057 -1.24505 D30 0.79938 0.00305 0.00000 0.00738 0.00739 0.80677 D31 3.01967 -0.00113 0.00000 -0.00136 -0.00134 3.01833 D32 -1.09629 0.00384 0.00000 0.00776 0.00776 -1.08853 D33 0.93042 0.00223 0.00000 0.00510 0.00512 0.93553 D34 0.95071 -0.00396 0.00000 -0.00804 -0.00804 0.94267 D35 3.11793 0.00102 0.00000 0.00109 0.00106 3.11899 D36 -1.13854 -0.00059 0.00000 -0.00157 -0.00158 -1.14013 D37 -1.11756 -0.00311 0.00000 -0.00581 -0.00579 -1.12335 D38 1.04966 0.00187 0.00000 0.00332 0.00331 1.05297 D39 3.07637 0.00025 0.00000 0.00066 0.00066 3.07703 D40 -3.09305 0.00083 0.00000 0.00109 0.00105 -3.09199 D41 0.03828 0.00298 0.00000 0.00665 0.00655 0.04483 D42 1.02355 -0.00098 0.00000 -0.00195 -0.00181 1.02174 D43 -2.12830 0.00117 0.00000 0.00360 0.00369 -2.12462 D44 -0.99606 -0.00217 0.00000 -0.00508 -0.00509 -1.00115 D45 2.13527 -0.00002 0.00000 0.00047 0.00041 2.13567 D46 3.08539 0.00481 0.00000 0.00856 0.00849 3.09389 D47 -1.17880 0.00604 0.00000 0.01154 0.01151 -1.16729 D48 -0.96655 -0.00662 0.00000 -0.01273 -0.01269 -0.97923 D49 1.05245 -0.00540 0.00000 -0.00975 -0.00968 1.04278 D50 1.05135 0.00042 0.00000 0.00090 0.00087 1.05222 D51 3.07035 0.00164 0.00000 0.00388 0.00388 3.07423 D52 3.14115 0.00113 0.00000 0.00303 0.00310 -3.13893 D53 0.00913 -0.00061 0.00000 -0.00173 -0.00181 0.00732 Item Value Threshold Converged? Maximum Force 0.142998 0.002500 NO RMS Force 0.026812 0.001667 NO Maximum Displacement 0.164797 0.010000 NO RMS Displacement 0.042645 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543331 0.000000 3 C 1.482727 2.537530 0.000000 4 N 1.479320 2.473829 2.434890 0.000000 5 S 2.795475 1.823324 4.152215 3.171202 0.000000 6 O 2.358046 3.709798 1.286124 2.868274 5.147299 7 O 2.386544 2.801778 1.232839 3.410265 4.604772 8 S 4.450263 3.020014 5.547198 4.855839 2.078626 9 C 5.037044 3.588786 5.918891 5.871731 3.020014 10 C 6.528128 5.037062 7.340043 7.316964 4.450258 11 C 7.340043 5.918919 7.983775 8.317527 5.547181 12 N 7.316955 5.871737 8.317519 7.923049 4.855827 13 O 8.571111 7.119461 9.188837 9.510404 6.722130 14 O 7.069238 5.779467 7.596891 8.201976 5.595994 15 H 1.097567 2.154993 2.091630 2.078410 2.907332 16 H 2.161179 1.092087 2.740663 3.411548 2.391765 17 H 2.175433 1.093271 2.834757 2.726095 2.425938 18 H 2.049166 3.358162 2.604560 1.020686 4.061979 19 H 2.044703 2.709783 2.626575 1.021415 3.596533 20 H 3.210764 4.440185 1.905450 3.731771 5.985944 21 H 4.632314 3.203465 5.280899 5.646648 3.228845 22 H 5.097856 3.825508 6.063977 5.979603 3.014256 23 H 6.717932 5.179830 7.441395 7.427695 4.789427 24 H 8.268476 6.794677 9.219929 8.873357 5.845301 25 H 7.433297 6.079648 8.481386 8.088571 4.938802 26 H 9.168289 7.761417 9.704132 10.188447 7.452402 6 7 8 9 10 6 O 0.000000 7 O 2.188848 0.000000 8 S 6.722148 5.595993 0.000000 9 C 7.119440 5.779402 1.823308 0.000000 10 C 8.571114 7.069214 2.795463 1.543333 0.000000 11 C 9.188842 7.596869 4.152188 2.537517 1.482706 12 N 9.510398 8.201943 3.171193 2.473843 1.479300 13 O 10.410314 8.738616 5.147273 3.709785 2.358030 14 O 8.738642 7.198464 4.604768 2.801782 2.386545 15 H 2.610544 3.077646 4.789422 5.179812 6.717922 16 H 3.946974 2.696226 3.228814 3.203417 4.632304 17 H 4.046303 2.817629 3.014317 3.825491 5.097867 18 H 2.542342 3.731190 5.845338 6.794695 8.268504 19 H 3.142742 3.343340 4.938849 6.079644 7.433318 20 H 0.934836 2.354716 7.452429 7.761393 9.168294 21 H 6.506560 4.975689 2.391810 1.092070 2.161199 22 H 7.172870 6.075251 2.425847 1.093292 2.175418 23 H 8.710880 7.059794 2.907333 2.154972 1.097557 24 H 10.434348 9.030392 4.061926 3.358170 2.049153 25 H 9.618851 8.453233 3.596484 2.709834 2.044732 26 H 10.901187 9.206002 5.985913 4.440163 3.210742 11 12 13 14 15 11 C 0.000000 12 N 2.434826 0.000000 13 O 1.286121 2.868222 0.000000 14 O 1.232855 3.410206 2.188848 0.000000 15 H 7.441384 7.427672 8.710866 7.059800 0.000000 16 H 5.280903 5.646612 6.506561 4.975723 2.505370 17 H 6.063973 5.979630 7.172860 6.075271 3.064121 18 H 9.219953 8.873389 10.434367 9.030439 2.351129 19 H 8.481395 8.088604 9.618858 8.453262 2.923816 20 H 9.704136 10.188442 10.901187 9.206023 3.488160 21 H 2.740654 3.411554 3.946965 2.696222 4.851676 22 H 2.834775 2.726026 4.046314 2.817682 5.005533 23 H 2.091607 2.078397 2.610519 3.077655 7.074855 24 H 2.604551 1.020682 2.542344 3.731195 8.414382 25 H 2.626605 1.021387 3.142782 3.343364 7.392569 26 H 1.905440 3.731700 0.934836 2.354694 9.265054 16 17 18 19 20 16 H 0.000000 17 H 1.769243 0.000000 18 H 4.181115 3.668008 0.000000 19 H 3.678747 2.537280 1.640801 0.000000 20 H 4.558507 4.675351 3.378263 3.865028 0.000000 21 H 2.571642 3.399660 6.539653 5.805961 7.060552 22 H 3.399641 4.330891 6.825774 6.360543 7.854937 23 H 4.851681 5.005548 8.414412 7.392601 9.265076 24 H 6.539614 6.825760 9.837581 8.987790 11.085226 25 H 5.805931 6.360559 8.987799 8.376292 10.321122 26 H 7.060556 7.854927 11.085242 10.321127 11.347681 21 22 23 24 25 21 H 0.000000 22 H 1.769269 0.000000 23 H 2.505402 3.064096 0.000000 24 H 4.181123 3.667975 2.351080 0.000000 25 H 3.678780 2.537248 2.923825 1.640844 0.000000 26 H 4.558485 4.675355 3.488143 3.378259 3.865045 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.245745 -0.042864 0.345345 2 6 0 -1.787513 -0.096991 -0.157149 3 6 0 -3.990717 1.160505 -0.096697 4 7 0 -3.961127 -1.273869 -0.056206 5 16 0 -0.861699 -1.483501 0.581069 6 8 0 -5.194062 1.285448 0.339727 7 8 0 -3.499852 2.012919 -0.839889 8 16 0 0.861710 -1.483496 -0.581061 9 6 0 1.787489 -0.096949 0.157093 10 6 0 3.245741 -0.042854 -0.345355 11 6 0 3.990715 1.160486 0.096692 12 7 0 3.961124 -1.273824 0.056226 13 8 0 5.194055 1.285433 -0.339734 14 8 0 3.499872 2.012903 0.839921 15 1 0 -3.229832 -0.033667 1.442758 16 1 0 -1.279576 0.827207 0.126599 17 1 0 -1.769948 -0.173456 -1.247601 18 1 0 -4.908193 -1.240715 0.322960 19 1 0 -4.048140 -1.276843 -1.073904 20 1 0 -5.673466 2.039625 0.065306 21 1 0 1.279572 0.827261 -0.126585 22 1 0 1.769937 -0.173531 1.247558 23 1 0 3.229840 -0.033660 -1.442758 24 1 0 4.908156 -1.240729 -0.323019 25 1 0 4.048107 -1.276896 1.073898 26 1 0 5.673464 2.039591 -0.065270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0551145 0.1877224 0.1658018 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1118.3470009179 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.61675037 A.U. after 12 cycles Convg = 0.6313D-08 -V/T = 2.0054 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.055272533 RMS 0.011116952 Step number 2 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.87D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00273 Eigenvalues --- 0.00731 0.00731 0.01364 0.01364 0.01995 Eigenvalues --- 0.01996 0.03976 0.03976 0.04308 0.04308 Eigenvalues --- 0.04594 0.04595 0.04628 0.04629 0.05204 Eigenvalues --- 0.05205 0.05713 0.05714 0.06858 0.06862 Eigenvalues --- 0.11257 0.11264 0.13791 0.13796 0.15526 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.17809 0.17816 0.18855 0.18889 0.22034 Eigenvalues --- 0.22055 0.24397 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25259 0.25286 0.27040 0.27138 Eigenvalues --- 0.27284 0.28150 0.34385 0.34406 0.34475 Eigenvalues --- 0.34480 0.34625 0.34629 0.35429 0.35530 Eigenvalues --- 0.37275 0.37626 0.43926 0.43929 0.43947 Eigenvalues --- 0.43955 0.72086 0.76628 0.84074 0.92227 Eigenvalues --- 0.94348 1.022991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.69322 -0.69322 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.212 Iteration 1 RMS(Cart)= 0.19566745 RMS(Int)= 0.01175382 Iteration 2 RMS(Cart)= 0.03534549 RMS(Int)= 0.00030887 Iteration 3 RMS(Cart)= 0.00053528 RMS(Int)= 0.00001741 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001741 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91647 -0.00755 -0.00307 -0.00324 -0.00631 2.91016 R2 2.80195 0.02219 0.00776 0.00708 0.01485 2.81680 R3 2.79551 0.00143 0.00186 -0.00204 -0.00018 2.79533 R4 2.07410 0.00181 0.00106 -0.00014 0.00093 2.07503 R5 3.44558 0.00930 0.00348 0.00524 0.00873 3.45431 R6 2.06375 0.00023 0.00013 -0.00000 0.00013 2.06387 R7 2.06598 0.00028 0.00010 0.00009 0.00020 2.06618 R8 2.43042 0.05527 0.01636 0.00117 0.01752 2.44795 R9 2.32973 -0.01231 0.00292 -0.00830 -0.00538 2.32435 R10 1.92882 -0.00155 -0.00053 -0.00038 -0.00091 1.92791 R11 1.93019 -0.00082 -0.00029 -0.00018 -0.00047 1.92972 R12 3.92803 0.00048 0.00033 -0.00008 0.00025 3.92828 R13 1.76658 0.03854 0.01496 -0.00176 0.01320 1.77979 R14 3.44555 0.00931 0.00349 0.00525 0.00873 3.45428 R15 2.91648 -0.00755 -0.00307 -0.00324 -0.00631 2.91017 R16 2.06371 0.00024 0.00013 0.00000 0.00013 2.06385 R17 2.06602 0.00027 0.00010 0.00009 0.00019 2.06621 R18 2.80191 0.02221 0.00777 0.00708 0.01485 2.81676 R19 2.79547 0.00144 0.00186 -0.00204 -0.00017 2.79530 R20 2.07408 0.00182 0.00107 -0.00013 0.00093 2.07502 R21 2.43042 0.05527 0.01636 0.00117 0.01753 2.44794 R22 2.32976 -0.01233 0.00291 -0.00830 -0.00538 2.32437 R23 1.92881 -0.00155 -0.00053 -0.00038 -0.00091 1.92790 R24 1.93014 -0.00080 -0.00029 -0.00018 -0.00046 1.92968 R25 1.76658 0.03854 0.01496 -0.00176 0.01320 1.77979 A1 1.98901 -0.01199 -0.00477 -0.01114 -0.01592 1.97309 A2 1.91703 0.00380 0.00124 0.00392 0.00520 1.92223 A3 1.88824 0.00301 0.00105 0.00302 0.00404 1.89228 A4 1.92993 0.00683 0.00294 0.00514 0.00810 1.93803 A5 1.87399 0.00218 0.00105 -0.00047 0.00056 1.87455 A6 1.86021 -0.00350 -0.00137 0.00006 -0.00134 1.85887 A7 1.95477 -0.00560 -0.00223 -0.00350 -0.00572 1.94905 A8 1.90200 -0.00104 -0.00060 -0.00007 -0.00065 1.90135 A9 1.92025 0.00262 0.00075 0.00151 0.00224 1.92249 A10 1.87776 0.00500 0.00222 0.00670 0.00892 1.88669 A11 1.92036 0.00022 0.00027 -0.00338 -0.00311 1.91725 A12 1.88690 -0.00104 -0.00034 -0.00107 -0.00141 1.88550 A13 2.03507 -0.02202 -0.00998 -0.00860 -0.01863 2.01644 A14 2.14221 0.00717 -0.00130 0.01334 0.01199 2.15421 A15 2.10589 0.01486 0.01129 -0.00467 0.00659 2.11248 A16 1.89741 0.00249 0.00153 0.00147 0.00299 1.90040 A17 1.89028 0.00296 0.00122 0.00349 0.00470 1.89498 A18 1.86626 -0.00171 -0.00085 0.00026 -0.00061 1.86565 A19 1.76667 0.00517 0.00185 0.00317 0.00502 1.77170 A20 2.04719 -0.02734 -0.00914 -0.03286 -0.04200 2.00519 A21 1.76668 0.00517 0.00185 0.00317 0.00502 1.77170 A22 1.95477 -0.00561 -0.00223 -0.00350 -0.00572 1.94905 A23 1.87785 0.00499 0.00222 0.00669 0.00890 1.88676 A24 1.92024 0.00023 0.00027 -0.00336 -0.00309 1.91715 A25 1.90205 -0.00104 -0.00060 -0.00008 -0.00066 1.90138 A26 1.92020 0.00262 0.00075 0.00152 0.00226 1.92246 A27 1.88694 -0.00105 -0.00034 -0.00107 -0.00141 1.88553 A28 1.98901 -0.01199 -0.00477 -0.01114 -0.01592 1.97309 A29 1.91707 0.00380 0.00123 0.00391 0.00519 1.92225 A30 1.88822 0.00302 0.00105 0.00302 0.00405 1.89226 A31 1.92989 0.00684 0.00294 0.00514 0.00811 1.93800 A32 1.87399 0.00217 0.00105 -0.00047 0.00056 1.87455 A33 1.86023 -0.00351 -0.00137 0.00006 -0.00135 1.85888 A34 2.03508 -0.02202 -0.00998 -0.00861 -0.01863 2.01644 A35 2.14222 0.00717 -0.00130 0.01333 0.01199 2.15421 A36 2.10587 0.01486 0.01129 -0.00466 0.00659 2.11246 A37 1.89743 0.00250 0.00153 0.00147 0.00299 1.90042 A38 1.89037 0.00295 0.00121 0.00348 0.00468 1.89506 A39 1.86637 -0.00172 -0.00085 0.00024 -0.00063 1.86574 A40 2.04718 -0.02734 -0.00914 -0.03286 -0.04200 2.00518 D1 3.01827 -0.00060 -0.00019 0.00815 0.00796 3.02623 D2 0.94275 -0.00268 -0.00118 0.00202 0.00083 0.94359 D3 -1.12323 -0.00232 -0.00085 0.00247 0.00162 -1.12161 D4 -1.08857 0.00251 0.00114 0.00973 0.01087 -1.07770 D5 3.11909 0.00043 0.00015 0.00360 0.00375 3.12284 D6 1.05311 0.00078 0.00048 0.00406 0.00453 1.05764 D7 0.93547 0.00208 0.00076 0.01362 0.01439 0.94985 D8 -1.14006 -0.00000 -0.00023 0.00750 0.00727 -1.13279 D9 3.07715 0.00035 0.00010 0.00795 0.00805 3.08520 D10 -3.09204 0.00054 0.00016 -0.00327 -0.00315 -3.09519 D11 0.04477 0.00228 0.00096 0.01287 0.01381 0.05858 D12 1.02171 -0.00086 -0.00027 -0.00413 -0.00437 1.01734 D13 -2.12466 0.00088 0.00054 0.01202 0.01259 -2.11207 D14 -1.00118 -0.00154 -0.00075 -0.00666 -0.00741 -1.00859 D15 2.13563 0.00020 0.00006 0.00949 0.00955 2.14519 D16 3.09401 0.00350 0.00125 0.00857 0.00980 3.10381 D17 -1.16736 0.00439 0.00169 0.01153 0.01322 -1.15414 D18 -0.97911 -0.00422 -0.00187 0.00080 -0.00106 -0.98017 D19 1.04271 -0.00334 -0.00142 0.00376 0.00236 1.04506 D20 1.05235 -0.00008 0.00013 0.00294 0.00306 1.05541 D21 3.07417 0.00080 0.00057 0.00590 0.00648 3.08065 D22 2.94830 0.00193 0.00070 0.14744 0.14816 3.09646 D23 -1.24510 0.00054 0.00008 0.14961 0.14968 -1.09542 D24 0.80668 0.00230 0.00109 0.15035 0.15143 0.95811 D25 -3.13897 0.00112 0.00046 0.00950 0.00994 -3.12902 D26 0.00730 -0.00056 -0.00027 -0.00634 -0.00659 0.00070 D27 1.36731 0.00250 0.00107 0.18596 0.18703 1.55434 D28 2.94825 0.00193 0.00070 0.14743 0.14815 3.09640 D29 -1.24505 0.00054 0.00008 0.14958 0.14965 -1.09540 D30 0.80677 0.00229 0.00109 0.15030 0.15139 0.95815 D31 3.01833 -0.00060 -0.00020 0.00812 0.00793 3.02627 D32 -1.08853 0.00250 0.00114 0.00971 0.01085 -1.07769 D33 0.93553 0.00207 0.00075 0.01360 0.01436 0.94989 D34 0.94267 -0.00267 -0.00118 0.00202 0.00084 0.94351 D35 3.11899 0.00043 0.00016 0.00361 0.00375 3.12275 D36 -1.14013 -0.00000 -0.00023 0.00750 0.00727 -1.13286 D37 -1.12335 -0.00232 -0.00085 0.00248 0.00164 -1.12171 D38 1.05297 0.00079 0.00049 0.00407 0.00455 1.05752 D39 3.07703 0.00035 0.00010 0.00796 0.00807 3.08510 D40 -3.09199 0.00054 0.00015 -0.00327 -0.00315 -3.09515 D41 0.04483 0.00228 0.00096 0.01287 0.01380 0.05864 D42 1.02174 -0.00086 -0.00027 -0.00412 -0.00436 1.01738 D43 -2.12462 0.00088 0.00054 0.01202 0.01259 -2.11202 D44 -1.00115 -0.00154 -0.00075 -0.00665 -0.00740 -1.00856 D45 2.13567 0.00020 0.00006 0.00949 0.00955 2.14523 D46 3.09389 0.00350 0.00125 0.00859 0.00981 3.10370 D47 -1.16729 0.00438 0.00169 0.01152 0.01320 -1.15409 D48 -0.97923 -0.00422 -0.00187 0.00081 -0.00105 -0.98028 D49 1.04278 -0.00334 -0.00142 0.00374 0.00234 1.04512 D50 1.05222 -0.00008 0.00013 0.00295 0.00307 1.05530 D51 3.07423 0.00080 0.00057 0.00588 0.00646 3.08070 D52 -3.13893 0.00112 0.00046 0.00949 0.00994 -3.12899 D53 0.00732 -0.00056 -0.00027 -0.00634 -0.00659 0.00073 Item Value Threshold Converged? Maximum Force 0.055273 0.002500 NO RMS Force 0.011117 0.001667 NO Maximum Displacement 0.725106 0.010000 NO RMS Displacement 0.222145 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539993 0.000000 3 C 1.490584 2.528028 0.000000 4 N 1.479226 2.475491 2.448111 0.000000 5 S 2.791434 1.827942 4.150699 3.162687 0.000000 6 O 2.358914 3.703519 1.295397 2.869236 5.144809 7 O 2.398890 2.799379 1.229993 3.421431 4.608766 8 S 4.463860 3.029709 5.547978 4.947198 2.078757 9 C 5.124896 3.767967 6.060011 5.979042 3.029708 10 C 6.556424 5.124925 7.386964 7.402278 4.463859 11 C 7.386959 6.060045 8.087828 8.400380 5.547970 12 N 7.402266 5.979055 8.400377 8.033390 4.947183 13 O 8.591454 7.218579 9.241347 9.588683 6.729163 14 O 7.177968 6.015576 7.821475 8.302195 5.593077 15 H 1.098058 2.155444 2.099211 2.077682 2.911293 16 H 2.157814 1.092154 2.725098 3.412113 2.403036 17 H 2.174202 1.093376 2.821961 2.732681 2.427787 18 H 2.050813 3.359353 2.620829 1.020204 4.057373 19 H 2.047731 2.710202 2.644785 1.021166 3.579857 20 H 3.207149 4.420915 1.895260 3.734197 5.977028 21 H 4.665299 3.369809 5.398274 5.731614 3.155716 22 H 5.321549 4.155170 6.378347 6.129250 3.103269 23 H 6.639800 5.138960 7.336688 7.478757 4.756847 24 H 8.322689 6.866412 9.256840 8.974163 5.926554 25 H 7.603395 6.280911 8.682987 8.222906 5.067025 26 H 9.186015 7.873699 9.773900 10.254153 7.442409 6 7 8 9 10 6 O 0.000000 7 O 2.198614 0.000000 8 S 6.729172 5.593069 0.000000 9 C 7.218549 6.015517 1.827929 0.000000 10 C 8.591460 7.177960 2.791425 1.539995 0.000000 11 C 9.241349 7.821462 4.150676 2.528017 1.490566 12 N 9.588679 8.302183 3.162689 2.475500 1.479207 13 O 10.420382 8.885399 5.144786 3.703509 2.358900 14 O 8.885412 7.613762 4.608759 2.799380 2.398888 15 H 2.609671 3.090855 4.756835 5.138916 6.639776 16 H 3.938099 2.692462 3.155672 3.369746 4.665287 17 H 4.038865 2.806056 3.103322 4.155176 5.321587 18 H 2.543572 3.742112 5.926591 6.866422 8.322717 19 H 3.152144 3.359178 5.067065 6.280910 7.603424 20 H 0.941822 2.334473 7.442425 7.873666 9.186023 21 H 6.557231 5.247673 2.403070 1.092140 2.157828 22 H 7.432548 6.509803 2.427715 1.093392 2.174192 23 H 8.594111 6.973839 2.911289 2.155428 1.098051 24 H 10.469770 9.073107 4.057333 3.359358 2.050802 25 H 9.808782 8.699332 3.579833 2.710244 2.047752 26 H 10.916033 9.399889 5.977000 4.420895 3.207129 11 12 13 14 15 11 C 0.000000 12 N 2.448056 0.000000 13 O 1.295395 2.869196 0.000000 14 O 1.230006 3.421376 2.198615 0.000000 15 H 7.336657 7.478717 8.594079 6.973816 0.000000 16 H 5.398270 5.731581 6.557226 5.247691 2.502715 17 H 6.378372 6.129301 7.432568 6.509844 3.065649 18 H 9.256859 8.974188 10.469788 9.073137 2.353452 19 H 8.683002 8.222943 9.808799 8.699354 2.925612 20 H 9.773901 10.254153 10.916033 9.399897 3.490147 21 H 2.725084 3.412115 3.938082 2.692449 4.674940 22 H 2.821980 2.732622 4.038880 2.806101 5.123747 23 H 2.099193 2.077670 2.609646 3.090864 6.888760 24 H 2.620826 1.020200 2.543583 3.742118 8.433190 25 H 2.644804 1.021143 3.152177 3.359187 7.539638 26 H 1.895251 3.734139 0.941822 2.334456 9.123473 16 17 18 19 20 16 H 0.000000 17 H 1.768478 0.000000 18 H 4.180702 3.671516 0.000000 19 H 3.681496 2.542671 1.639843 0.000000 20 H 4.533783 4.649187 3.388173 3.871155 0.000000 21 H 2.697111 3.824011 6.569564 6.044273 7.137710 22 H 3.823960 4.741427 6.943924 6.581288 8.146183 23 H 4.674956 5.123798 8.433237 7.539692 9.123512 24 H 6.569522 6.943935 9.928292 9.115271 11.100145 25 H 6.044234 6.581321 9.115270 8.523939 10.515949 26 H 7.137711 8.146204 11.100158 10.515962 11.378437 21 22 23 24 25 21 H 0.000000 22 H 1.768499 0.000000 23 H 2.502744 3.065631 0.000000 24 H 4.180707 3.671490 2.353408 0.000000 25 H 3.681519 2.542645 2.925617 1.639878 0.000000 26 H 4.533755 4.649197 3.490129 3.388178 3.871166 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.256583 0.003785 0.375948 2 6 0 -1.865021 -0.144820 -0.266742 3 6 0 -4.039710 1.141595 -0.184355 4 7 0 -4.008123 -1.265221 0.262282 5 16 0 -0.864959 -1.421732 0.576314 6 8 0 -5.197759 1.343952 0.359731 7 8 0 -3.641612 1.847676 -1.109477 8 16 0 0.864967 -1.421715 -0.576329 9 6 0 1.864995 -0.144775 0.266696 10 6 0 3.256585 0.003790 -0.375948 11 6 0 4.039709 1.141580 0.184354 12 7 0 4.008125 -1.265190 -0.262231 13 8 0 5.197757 1.343939 -0.359728 14 8 0 3.641623 1.847662 1.109496 15 1 0 -3.124529 0.193061 1.449479 16 1 0 -1.335227 0.807069 -0.189111 17 1 0 -1.964338 -0.391351 -1.327322 18 1 0 -4.910953 -1.156884 0.724860 19 1 0 -4.199877 -1.442393 -0.724947 20 1 0 -5.689211 2.058181 -0.008210 21 1 0 1.335232 0.807119 0.189110 22 1 0 1.964308 -0.391398 1.327272 23 1 0 3.124557 0.193051 -1.449477 24 1 0 4.910923 -1.156903 -0.724873 25 1 0 4.199843 -1.442424 0.724970 26 1 0 5.689213 2.058148 0.008245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0694829 0.1818598 0.1637461 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1113.7965409641 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.62602526 A.U. after 13 cycles Convg = 0.4444D-08 -V/T = 2.0055 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.047054589 RMS 0.009210619 Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.73D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00156 0.00230 0.00230 0.00230 0.00612 Eigenvalues --- 0.00731 0.00734 0.01364 0.01366 0.01992 Eigenvalues --- 0.02070 0.03976 0.03976 0.04346 0.04347 Eigenvalues --- 0.04540 0.04549 0.04658 0.04663 0.05220 Eigenvalues --- 0.05237 0.05716 0.05720 0.06810 0.06812 Eigenvalues --- 0.11215 0.11224 0.13508 0.13771 0.13822 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.17640 0.17774 0.18875 0.18939 0.21610 Eigenvalues --- 0.22045 0.23628 0.24999 0.25000 0.25000 Eigenvalues --- 0.25252 0.25286 0.25870 0.27042 0.27155 Eigenvalues --- 0.27284 0.28236 0.34385 0.34425 0.34476 Eigenvalues --- 0.34481 0.34625 0.34628 0.35090 0.35429 Eigenvalues --- 0.36391 0.37626 0.43921 0.43929 0.43946 Eigenvalues --- 0.43954 0.62778 0.76628 0.83133 0.92227 Eigenvalues --- 0.94348 1.028291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.46077 0.45390 -0.91466 Cosine: 0.859 > 0.840 Length: 0.441 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.234 Iteration 1 RMS(Cart)= 0.25806933 RMS(Int)= 0.01103833 Iteration 2 RMS(Cart)= 0.03696749 RMS(Int)= 0.00013592 Iteration 3 RMS(Cart)= 0.00034817 RMS(Int)= 0.00003785 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003785 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91016 -0.00636 -0.00513 -0.00442 -0.00955 2.90061 R2 2.81680 0.01861 0.01288 0.00959 0.02247 2.83927 R3 2.79533 -0.00002 0.00268 -0.00350 -0.00082 2.79452 R4 2.07503 0.00111 0.00165 -0.00045 0.00120 2.07623 R5 3.45431 0.00739 0.00600 0.00658 0.01258 3.46689 R6 2.06387 0.00021 0.00020 0.00002 0.00022 2.06409 R7 2.06618 0.00011 0.00017 0.00003 0.00020 2.06638 R8 2.44795 0.04705 0.02566 0.00234 0.02799 2.47594 R9 2.32435 -0.01168 0.00366 -0.01109 -0.00743 2.31692 R10 1.92791 -0.00125 -0.00086 -0.00049 -0.00135 1.92655 R11 1.92972 -0.00070 -0.00047 -0.00026 -0.00073 1.92899 R12 3.92828 0.00040 0.00050 -0.00009 0.00042 3.92870 R13 1.77979 0.03146 0.02317 -0.00202 0.02115 1.80093 R14 3.45428 0.00739 0.00601 0.00658 0.01259 3.46687 R15 2.91017 -0.00636 -0.00513 -0.00442 -0.00955 2.90062 R16 2.06385 0.00022 0.00020 0.00002 0.00023 2.06407 R17 2.06621 0.00010 0.00016 0.00002 0.00019 2.06640 R18 2.81676 0.01862 0.01289 0.00959 0.02248 2.83924 R19 2.79530 -0.00002 0.00269 -0.00350 -0.00081 2.79449 R20 2.07502 0.00111 0.00165 -0.00045 0.00120 2.07622 R21 2.44794 0.04705 0.02566 0.00234 0.02800 2.47594 R22 2.32437 -0.01170 0.00366 -0.01109 -0.00744 2.31694 R23 1.92790 -0.00125 -0.00086 -0.00049 -0.00135 1.92654 R24 1.92968 -0.00069 -0.00046 -0.00025 -0.00072 1.92897 R25 1.77979 0.03146 0.02317 -0.00202 0.02115 1.80093 A1 1.97309 -0.00903 -0.00865 -0.01315 -0.02181 1.95128 A2 1.92223 0.00250 0.00236 0.00406 0.00652 1.92875 A3 1.89228 0.00232 0.00196 0.00353 0.00543 1.89771 A4 1.93803 0.00555 0.00514 0.00665 0.01185 1.94988 A5 1.87455 0.00160 0.00158 -0.00043 0.00111 1.87566 A6 1.85887 -0.00269 -0.00214 -0.00009 -0.00231 1.85656 A7 1.94905 -0.00578 -0.00385 -0.00607 -0.00993 1.93912 A8 1.90135 -0.00013 -0.00094 0.00108 0.00017 1.90152 A9 1.92249 0.00226 0.00133 0.00204 0.00334 1.92584 A10 1.88669 0.00416 0.00419 0.00833 0.01252 1.89921 A11 1.91725 0.00075 0.00006 -0.00360 -0.00356 1.91368 A12 1.88550 -0.00110 -0.00064 -0.00149 -0.00213 1.88336 A13 2.01644 -0.01753 -0.01652 -0.01082 -0.02738 1.98906 A14 2.15421 0.00581 -0.00060 0.01702 0.01636 2.17057 A15 2.11248 0.01171 0.01712 -0.00634 0.01073 2.12321 A16 1.90040 0.00206 0.00254 0.00211 0.00463 1.90503 A17 1.89498 0.00244 0.00228 0.00470 0.00695 1.90193 A18 1.86565 -0.00134 -0.00130 0.00073 -0.00063 1.86502 A19 1.77170 0.00155 0.00323 0.00123 0.00445 1.77615 A20 2.00519 -0.02171 -0.01780 -0.04137 -0.05918 1.94601 A21 1.77170 0.00155 0.00322 0.00122 0.00445 1.77615 A22 1.94905 -0.00578 -0.00385 -0.00607 -0.00993 1.93912 A23 1.88676 0.00415 0.00418 0.00831 0.01250 1.89925 A24 1.91715 0.00076 0.00007 -0.00357 -0.00353 1.91363 A25 1.90138 -0.00013 -0.00094 0.00106 0.00015 1.90153 A26 1.92246 0.00226 0.00133 0.00205 0.00336 1.92582 A27 1.88553 -0.00110 -0.00065 -0.00149 -0.00214 1.88338 A28 1.97309 -0.00903 -0.00865 -0.01315 -0.02181 1.95128 A29 1.92225 0.00249 0.00235 0.00406 0.00651 1.92877 A30 1.89226 0.00232 0.00196 0.00354 0.00544 1.89770 A31 1.93800 0.00555 0.00515 0.00666 0.01186 1.94986 A32 1.87455 0.00160 0.00158 -0.00043 0.00111 1.87567 A33 1.85888 -0.00269 -0.00214 -0.00010 -0.00232 1.85656 A34 2.01644 -0.01753 -0.01651 -0.01082 -0.02738 1.98906 A35 2.15421 0.00581 -0.00060 0.01701 0.01636 2.17057 A36 2.11246 0.01171 0.01712 -0.00633 0.01074 2.12320 A37 1.90042 0.00207 0.00255 0.00211 0.00463 1.90504 A38 1.89506 0.00243 0.00227 0.00468 0.00692 1.90198 A39 1.86574 -0.00135 -0.00130 0.00070 -0.00066 1.86508 A40 2.00518 -0.02171 -0.01780 -0.04137 -0.05917 1.94601 D1 3.02623 -0.00036 0.00057 0.02577 0.02635 3.05258 D2 0.94359 -0.00186 -0.00163 0.01848 0.01686 0.96044 D3 -1.12161 -0.00177 -0.00107 0.01844 0.01738 -1.10422 D4 -1.07770 0.00217 0.00283 0.02789 0.03070 -1.04700 D5 3.12284 0.00066 0.00063 0.02061 0.02121 -3.13914 D6 1.05764 0.00075 0.00119 0.02057 0.02174 1.07938 D7 0.94985 0.00165 0.00265 0.03204 0.03471 0.98456 D8 -1.13279 0.00014 0.00044 0.02476 0.02521 -1.10758 D9 3.08520 0.00023 0.00101 0.02472 0.02574 3.11094 D10 -3.09519 0.00053 -0.00011 -0.00108 -0.00125 -3.09645 D11 0.05858 0.00135 0.00289 0.01194 0.01473 0.07332 D12 1.01734 -0.00026 -0.00086 -0.00168 -0.00245 1.01489 D13 -2.11207 0.00056 0.00214 0.01134 0.01353 -2.09853 D14 -1.00859 -0.00095 -0.00189 -0.00490 -0.00676 -1.01535 D15 2.14519 -0.00013 0.00112 0.00812 0.00923 2.15441 D16 3.10381 0.00251 0.00287 0.01037 0.01318 3.11699 D17 -1.15414 0.00336 0.00388 0.01494 0.01880 -1.13534 D18 -0.98017 -0.00330 -0.00283 0.00118 -0.00163 -0.98180 D19 1.04506 -0.00245 -0.00181 0.00575 0.00399 1.04905 D20 1.05541 -0.00003 0.00051 0.00410 0.00461 1.06002 D21 3.08065 0.00082 0.00153 0.00867 0.01023 3.09087 D22 3.09646 0.00154 0.01697 0.20077 0.21779 -2.96893 D23 -1.09542 0.00057 0.01624 0.20380 0.22001 -0.87542 D24 0.95811 0.00207 0.01789 0.20483 0.22270 1.18081 D25 -3.12902 0.00066 0.00173 0.00835 0.01014 -3.11888 D26 0.00070 -0.00018 -0.00110 -0.00415 -0.00531 -0.00460 D27 1.55434 -0.00261 0.02170 -0.22096 -0.19926 1.35508 D28 3.09640 0.00154 0.01697 0.20076 0.21779 -2.96900 D29 -1.09540 0.00057 0.01624 0.20376 0.21997 -0.87544 D30 0.95815 0.00207 0.01789 0.20478 0.22265 1.18081 D31 3.02627 -0.00036 0.00057 0.02574 0.02632 3.05258 D32 -1.07769 0.00217 0.00283 0.02787 0.03068 -1.04701 D33 0.94989 0.00165 0.00264 0.03201 0.03467 0.98456 D34 0.94351 -0.00186 -0.00163 0.01849 0.01687 0.96038 D35 3.12275 0.00067 0.00063 0.02062 0.02122 -3.13921 D36 -1.13286 0.00015 0.00044 0.02476 0.02522 -1.10764 D37 -1.12171 -0.00177 -0.00106 0.01846 0.01741 -1.10431 D38 1.05752 0.00076 0.00120 0.02059 0.02176 1.07928 D39 3.08510 0.00024 0.00101 0.02473 0.02576 3.11086 D40 -3.09515 0.00053 -0.00011 -0.00108 -0.00126 -3.09640 D41 0.05864 0.00135 0.00289 0.01194 0.01473 0.07337 D42 1.01738 -0.00026 -0.00086 -0.00168 -0.00245 1.01493 D43 -2.11202 0.00057 0.00214 0.01134 0.01353 -2.09849 D44 -1.00856 -0.00095 -0.00189 -0.00489 -0.00676 -1.01531 D45 2.14523 -0.00013 0.00112 0.00813 0.00923 2.15446 D46 3.10370 0.00251 0.00287 0.01039 0.01320 3.11690 D47 -1.15409 0.00335 0.00388 0.01492 0.01877 -1.13531 D48 -0.98028 -0.00330 -0.00283 0.00120 -0.00161 -0.98189 D49 1.04512 -0.00245 -0.00182 0.00573 0.00397 1.04908 D50 1.05530 -0.00003 0.00052 0.00412 0.00463 1.05992 D51 3.08070 0.00082 0.00153 0.00865 0.01020 3.09090 D52 -3.12899 0.00066 0.00173 0.00835 0.01014 -3.11885 D53 0.00073 -0.00018 -0.00110 -0.00416 -0.00531 -0.00458 Item Value Threshold Converged? Maximum Force 0.047055 0.002500 NO RMS Force 0.009211 0.001667 NO Maximum Displacement 0.842984 0.010000 NO RMS Displacement 0.284800 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534938 0.000000 3 C 1.502475 2.515229 0.000000 4 N 1.478795 2.476569 2.467540 0.000000 5 S 2.783813 1.834599 4.148918 3.136883 0.000000 6 O 2.360768 3.695675 1.310211 2.872462 5.140738 7 O 2.416663 2.796641 1.226063 3.439390 4.615327 8 S 4.454009 3.040292 5.528654 5.031515 2.078977 9 C 4.870104 3.614353 5.753702 5.831038 3.040291 10 C 6.212104 4.870147 6.926268 7.217704 4.454018 11 C 6.926249 5.753737 7.477143 8.093087 5.528656 12 N 7.217694 5.831073 8.093099 8.036957 5.031509 13 O 8.106548 6.881373 8.569885 9.279625 6.708418 14 O 6.703973 5.745069 7.213460 7.942783 5.587857 15 H 1.098692 2.155519 2.110819 2.076040 2.921556 16 H 2.153587 1.092269 2.711468 3.412414 2.418981 17 H 2.172253 1.093482 2.797580 2.747677 2.431130 18 H 2.053124 3.360040 2.644921 1.019488 4.039013 19 H 2.051916 2.709806 2.671753 1.020780 3.537986 20 H 3.202676 4.394686 1.881512 3.740210 5.964164 21 H 4.231511 3.092903 4.928726 5.385475 3.054796 22 H 5.190832 4.135141 6.199796 6.082212 3.241253 23 H 6.213815 4.792267 6.777091 7.226437 4.671357 24 H 8.085793 6.671402 8.870856 8.945319 5.991251 25 H 7.486741 6.203025 8.452770 8.280126 5.211004 26 H 8.638481 7.507585 9.026591 9.874665 7.402767 6 7 8 9 10 6 O 0.000000 7 O 2.214899 0.000000 8 S 6.708417 5.587849 0.000000 9 C 6.881338 5.745033 1.834590 0.000000 10 C 8.106564 6.704002 2.783808 1.534941 0.000000 11 C 8.569882 7.213471 4.148901 2.515222 1.502463 12 N 9.279628 7.942813 3.136899 2.476573 1.478779 13 O 9.688333 8.185205 5.140721 3.695668 2.360759 14 O 8.185188 7.052206 4.615318 2.796639 2.416659 15 H 2.607494 3.108668 4.671330 4.792191 6.213769 16 H 3.932054 2.699086 3.054746 3.092852 4.231518 17 H 4.025606 2.780280 3.241300 4.135162 5.190902 18 H 2.547358 3.760122 5.991275 6.671380 8.085808 19 H 3.169101 3.385631 5.211025 6.203007 7.486774 20 H 0.953013 2.308184 7.402770 7.507551 8.638503 21 H 6.039268 4.864920 2.419003 1.092260 2.153594 22 H 7.212102 6.366989 2.431085 1.093492 2.172248 23 H 8.019909 6.383345 2.921545 2.155511 1.098688 24 H 10.080014 8.618887 4.038991 3.360043 2.053117 25 H 9.572315 8.423556 3.537996 2.709835 2.051927 26 H 10.083878 8.637485 5.964142 4.394671 3.202661 11 12 13 14 15 11 C 0.000000 12 N 2.467500 0.000000 13 O 1.310210 2.872440 0.000000 14 O 1.226070 3.439342 2.214900 0.000000 15 H 6.777022 7.226373 8.019842 6.383264 0.000000 16 H 4.928730 5.385466 6.039273 4.864928 2.493558 17 H 6.199843 6.082298 7.212151 6.367029 3.067533 18 H 8.870844 8.945328 10.080008 8.618858 2.356480 19 H 8.452778 8.280165 9.572335 8.423546 2.927727 20 H 9.026592 9.874679 10.083884 8.637469 3.491688 21 H 2.711448 3.412412 3.932029 2.699064 4.134737 22 H 2.797600 2.747631 4.025626 2.780315 4.900519 23 H 2.110808 2.076029 2.607470 3.108676 6.391619 24 H 2.644927 1.019483 2.547384 3.760128 8.128492 25 H 2.671758 1.020765 3.169126 3.385619 7.356803 26 H 1.881504 3.740171 0.953013 2.308171 8.476064 16 17 18 19 20 16 H 0.000000 17 H 1.767286 0.000000 18 H 4.180189 3.680621 0.000000 19 H 3.688847 2.556689 1.638573 0.000000 20 H 4.507070 4.607834 3.404963 3.884923 0.000000 21 H 2.327134 3.708746 6.162058 5.784034 6.604714 22 H 3.708692 4.823663 6.849205 6.593898 7.901351 23 H 4.134782 4.900619 8.128554 7.356886 8.476143 24 H 6.162048 6.849266 9.862911 9.142819 10.624453 25 H 5.784016 6.593964 9.142795 8.627751 10.215406 26 H 6.604720 7.901395 10.624434 10.215416 10.439691 21 22 23 24 25 21 H 0.000000 22 H 1.767299 0.000000 23 H 2.493583 3.067524 0.000000 24 H 4.180190 3.680604 2.356445 0.000000 25 H 3.688858 2.556669 2.927728 1.638599 0.000000 26 H 4.507037 4.607849 3.491672 3.404981 3.884927 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.084958 0.054371 -0.361315 2 6 0 1.772455 -0.297266 0.352635 3 6 0 3.731546 1.275337 0.229107 4 7 0 4.002315 -1.105495 -0.360028 5 16 0 0.923830 -1.696592 -0.476506 6 8 0 4.828951 1.645352 -0.383630 7 8 0 3.310919 1.873948 1.212961 8 16 0 -0.923832 -1.696573 0.476536 9 6 0 -1.772429 -0.297233 -0.352592 10 6 0 -3.084974 0.054364 0.361305 11 6 0 -3.731544 1.275331 -0.229101 12 7 0 -4.002330 -1.105482 0.359930 13 8 0 -4.828954 1.645344 0.383624 14 8 0 -3.310906 1.873956 -1.212950 15 1 0 2.865390 0.274408 -1.415117 16 1 0 1.114391 0.574331 0.334707 17 1 0 1.965005 -0.551756 1.398514 18 1 0 4.856116 -0.857161 -0.858736 19 1 0 4.271651 -1.314528 0.602133 20 1 0 5.219755 2.409363 0.030849 21 1 0 -1.114396 0.574377 -0.334666 22 1 0 -1.964956 -0.551770 -1.398474 23 1 0 -2.865452 0.274366 1.415120 24 1 0 -4.856119 -0.857205 0.858678 25 1 0 -4.271628 -1.314530 -0.602223 26 1 0 -5.219754 2.409348 -0.030871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8956580 0.2028320 0.1754519 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1121.0659669782 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.63624916 A.U. after 15 cycles Convg = 0.4672D-08 -V/T = 2.0056 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.034646181 RMS 0.006426890 Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.36D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00201 0.00230 0.00230 0.00246 0.00731 Eigenvalues --- 0.00731 0.01363 0.01364 0.01550 0.01990 Eigenvalues --- 0.02057 0.03976 0.03976 0.04390 0.04391 Eigenvalues --- 0.04468 0.04478 0.04722 0.04743 0.05243 Eigenvalues --- 0.05265 0.05717 0.05722 0.06745 0.06747 Eigenvalues --- 0.11146 0.11156 0.13729 0.13759 0.14617 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16013 Eigenvalues --- 0.17533 0.17678 0.18890 0.19417 0.21539 Eigenvalues --- 0.22029 0.23983 0.24995 0.25000 0.25000 Eigenvalues --- 0.25258 0.25286 0.25454 0.27084 0.27156 Eigenvalues --- 0.27284 0.28403 0.34385 0.34435 0.34475 Eigenvalues --- 0.34480 0.34625 0.34629 0.34937 0.35429 Eigenvalues --- 0.36676 0.37626 0.43923 0.43929 0.43947 Eigenvalues --- 0.43955 0.63439 0.76628 0.83076 0.92227 Eigenvalues --- 0.94348 1.034251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.43911 1.01062 -1.26150 -0.18823 Cosine: 0.918 > 0.710 Length: 0.717 GDIIS step was calculated using 4 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.27917245 RMS(Int)= 0.03161690 Iteration 2 RMS(Cart)= 0.12552173 RMS(Int)= 0.00366679 Iteration 3 RMS(Cart)= 0.00647765 RMS(Int)= 0.00010241 Iteration 4 RMS(Cart)= 0.00001360 RMS(Int)= 0.00010215 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90061 -0.00446 -0.01079 -0.00418 -0.01497 2.88564 R2 2.83927 0.01337 0.02584 0.00957 0.03541 2.87468 R3 2.79452 -0.00208 0.00110 -0.01055 -0.00945 2.78507 R4 2.07623 0.00012 0.00202 -0.00292 -0.00090 2.07533 R5 3.46689 0.00447 0.01415 0.00151 0.01566 3.48255 R6 2.06409 0.00004 0.00028 -0.00019 0.00009 2.06417 R7 2.06638 0.00033 0.00032 0.00034 0.00066 2.06704 R8 2.47594 0.03464 0.03666 0.00762 0.04427 2.52021 R9 2.31692 -0.01098 -0.00458 -0.01098 -0.01556 2.30137 R10 1.92655 -0.00080 -0.00162 -0.00021 -0.00183 1.92472 R11 1.92899 -0.00043 -0.00086 -0.00017 -0.00103 1.92796 R12 3.92870 0.00157 0.00060 0.00434 0.00494 3.93364 R13 1.80093 0.02073 0.02974 -0.00057 0.02918 1.83011 R14 3.46687 0.00447 0.01416 0.00151 0.01568 3.48255 R15 2.90062 -0.00446 -0.01079 -0.00418 -0.01497 2.88564 R16 2.06407 0.00004 0.00029 -0.00019 0.00010 2.06417 R17 2.06640 0.00032 0.00030 0.00034 0.00064 2.06704 R18 2.83924 0.01338 0.02585 0.00957 0.03543 2.87467 R19 2.79449 -0.00208 0.00111 -0.01054 -0.00943 2.78506 R20 2.07622 0.00012 0.00203 -0.00292 -0.00089 2.07533 R21 2.47594 0.03465 0.03666 0.00762 0.04427 2.52021 R22 2.31694 -0.01098 -0.00459 -0.01098 -0.01557 2.30137 R23 1.92654 -0.00080 -0.00162 -0.00021 -0.00183 1.92472 R24 1.92897 -0.00042 -0.00084 -0.00017 -0.00101 1.92795 R25 1.80093 0.02073 0.02974 -0.00057 0.02918 1.83011 A1 1.95128 -0.00456 -0.02423 0.00431 -0.01991 1.93137 A2 1.92875 0.00013 0.00749 -0.00937 -0.00166 1.92708 A3 1.89771 0.00141 0.00599 -0.00116 0.00471 1.90243 A4 1.94988 0.00381 0.01295 0.00481 0.01781 1.96769 A5 1.87566 0.00064 0.00165 0.00108 0.00262 1.87829 A6 1.85656 -0.00129 -0.00295 0.00029 -0.00282 1.85373 A7 1.93912 -0.00535 -0.00969 -0.01575 -0.02543 1.91370 A8 1.90152 0.00077 -0.00103 0.00844 0.00751 1.90903 A9 1.92584 0.00163 0.00355 0.00273 0.00619 1.93202 A10 1.89921 0.00271 0.01330 -0.00012 0.01324 1.91245 A11 1.91368 0.00141 -0.00358 0.00665 0.00300 1.91668 A12 1.88336 -0.00102 -0.00213 -0.00158 -0.00376 1.87960 A13 1.98906 -0.01078 -0.03239 -0.00124 -0.03390 1.95516 A14 2.17057 0.00396 0.01432 0.01023 0.02429 2.19485 A15 2.12321 0.00682 0.01795 -0.00773 0.00996 2.13317 A16 1.90503 0.00145 0.00520 0.00336 0.00845 1.91348 A17 1.90193 0.00172 0.00714 0.00491 0.01195 1.91388 A18 1.86502 -0.00081 -0.00140 0.00436 0.00274 1.86775 A19 1.77615 0.00091 0.00725 -0.01043 -0.00318 1.77297 A20 1.94601 -0.01295 -0.06162 -0.01182 -0.07345 1.87257 A21 1.77615 0.00091 0.00725 -0.01043 -0.00318 1.77297 A22 1.93912 -0.00535 -0.00969 -0.01574 -0.02542 1.91370 A23 1.89925 0.00271 0.01327 -0.00013 0.01321 1.91246 A24 1.91363 0.00141 -0.00355 0.00665 0.00304 1.91667 A25 1.90153 0.00077 -0.00104 0.00844 0.00750 1.90903 A26 1.92582 0.00163 0.00357 0.00273 0.00620 1.93202 A27 1.88338 -0.00102 -0.00214 -0.00158 -0.00378 1.87961 A28 1.95128 -0.00456 -0.02424 0.00431 -0.01991 1.93137 A29 1.92877 0.00013 0.00748 -0.00937 -0.00168 1.92709 A30 1.89770 0.00141 0.00600 -0.00116 0.00472 1.90242 A31 1.94986 0.00382 0.01296 0.00482 0.01782 1.96768 A32 1.87567 0.00064 0.00165 0.00108 0.00262 1.87829 A33 1.85656 -0.00129 -0.00295 0.00029 -0.00283 1.85374 A34 1.98906 -0.01078 -0.03239 -0.00124 -0.03390 1.95516 A35 2.17057 0.00396 0.01431 0.01023 0.02428 2.19486 A36 2.12320 0.00682 0.01796 -0.00773 0.00997 2.13317 A37 1.90504 0.00145 0.00520 0.00335 0.00845 1.91349 A38 1.90198 0.00171 0.00712 0.00491 0.01192 1.91390 A39 1.86508 -0.00081 -0.00143 0.00434 0.00269 1.86778 A40 1.94601 -0.01295 -0.06162 -0.01182 -0.07344 1.87256 D1 3.05258 -0.00027 0.01429 0.11275 0.12703 -3.10358 D2 0.96044 -0.00081 0.00444 0.11720 0.12165 1.08209 D3 -1.10422 -0.00099 0.00556 0.11240 0.11795 -0.98628 D4 -1.04700 0.00144 0.01919 0.11518 0.13435 -0.91265 D5 -3.13914 0.00090 0.00934 0.11963 0.12897 -3.01017 D6 1.07938 0.00072 0.01046 0.11483 0.12527 1.20464 D7 0.98456 0.00078 0.02317 0.10956 0.13275 1.11731 D8 -1.10758 0.00024 0.01332 0.11401 0.12737 -0.98021 D9 3.11094 0.00007 0.01444 0.10921 0.12367 -3.04857 D10 -3.09645 0.00018 -0.00308 0.02129 0.01808 -3.07836 D11 0.07332 0.00010 0.01734 -0.02895 -0.01182 0.06149 D12 1.01489 0.00057 -0.00485 0.02671 0.02206 1.03695 D13 -2.09853 0.00049 0.01557 -0.02353 -0.00785 -2.10638 D14 -1.01535 -0.00036 -0.00917 0.02307 0.01395 -1.00140 D15 2.15441 -0.00043 0.01124 -0.02717 -0.01596 2.13845 D16 3.11699 0.00102 0.01350 -0.00615 0.00724 3.12423 D17 -1.13534 0.00181 0.01850 0.00367 0.02218 -1.11316 D18 -0.98180 -0.00202 -0.00290 -0.00400 -0.00693 -0.98873 D19 1.04905 -0.00123 0.00210 0.00582 0.00801 1.05707 D20 1.06002 0.00001 0.00414 0.00004 0.00413 1.06415 D21 3.09087 0.00081 0.00914 0.00986 0.01907 3.10995 D22 -2.96893 0.00068 0.19465 0.05129 0.24608 -2.72285 D23 -0.87542 0.00007 0.19615 0.05195 0.24800 -0.62741 D24 1.18081 0.00122 0.19927 0.05379 0.25302 1.43383 D25 -3.11888 0.00015 0.01216 -0.02293 -0.01064 -3.12952 D26 -0.00460 0.00018 -0.00765 0.02611 0.01834 0.01374 D27 1.35508 0.00399 0.11568 0.04237 0.15805 1.51313 D28 -2.96900 0.00068 0.19464 0.05141 0.24619 -2.72281 D29 -0.87544 0.00007 0.19610 0.05207 0.24807 -0.62737 D30 1.18081 0.00122 0.19922 0.05390 0.25307 1.43388 D31 3.05258 -0.00027 0.01426 0.11276 0.12700 -3.10360 D32 -1.04701 0.00144 0.01917 0.11519 0.13433 -0.91268 D33 0.98456 0.00078 0.02314 0.10958 0.13273 1.11730 D34 0.96038 -0.00081 0.00445 0.11722 0.12167 1.08205 D35 -3.13921 0.00090 0.00935 0.11965 0.12900 -3.01021 D36 -1.10764 0.00024 0.01333 0.11403 0.12740 -0.98024 D37 -1.10431 -0.00099 0.00558 0.11242 0.11799 -0.98632 D38 1.07928 0.00072 0.01049 0.11485 0.12532 1.20460 D39 3.11086 0.00007 0.01446 0.10924 0.12372 -3.04861 D40 -3.09640 0.00018 -0.00308 0.02128 0.01807 -3.07833 D41 0.07337 0.00010 0.01733 -0.02893 -0.01181 0.06156 D42 1.01493 0.00057 -0.00484 0.02669 0.02205 1.03698 D43 -2.09849 0.00049 0.01556 -0.02351 -0.00783 -2.10632 D44 -1.01531 -0.00036 -0.00916 0.02305 0.01394 -1.00137 D45 2.15446 -0.00043 0.01124 -0.02715 -0.01594 2.13851 D46 3.11690 0.00102 0.01352 -0.00612 0.00728 3.12418 D47 -1.13531 0.00181 0.01848 0.00367 0.02215 -1.11316 D48 -0.98189 -0.00202 -0.00289 -0.00397 -0.00688 -0.98878 D49 1.04908 -0.00123 0.00207 0.00582 0.00799 1.05707 D50 1.05992 0.00002 0.00416 0.00006 0.00418 1.06410 D51 3.09090 0.00081 0.00912 0.00985 0.01905 3.10994 D52 -3.11885 0.00015 0.01216 -0.02292 -0.01064 -3.12949 D53 -0.00458 0.00018 -0.00765 0.02609 0.01832 0.01374 Item Value Threshold Converged? Maximum Force 0.034646 0.002500 NO RMS Force 0.006427 0.001667 NO Maximum Displacement 1.168816 0.010000 NO RMS Displacement 0.380672 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527015 0.000000 3 C 1.521214 2.506986 0.000000 4 N 1.473796 2.464507 2.493883 0.000000 5 S 2.760497 1.842888 4.144389 3.011115 0.000000 6 O 2.369413 3.694560 1.333639 2.894661 5.129665 7 O 2.441772 2.807328 1.217831 3.471246 4.631223 8 S 4.391081 3.044641 5.504457 4.988166 2.081592 9 C 4.794561 3.755641 5.839135 5.654557 3.044640 10 C 5.933812 4.794532 6.748429 6.946654 4.391072 11 C 6.748422 5.839094 7.489547 7.835583 5.504441 12 N 6.946668 5.654551 7.835597 7.807961 4.988186 13 O 7.814332 6.846832 8.409370 8.975151 6.658587 14 O 6.727839 6.047886 7.529311 7.763204 5.631931 15 H 1.098216 2.151710 2.128722 2.069268 2.963518 16 H 2.152178 1.092314 2.756258 3.401252 2.436862 17 H 2.169996 1.093831 2.733076 2.799346 2.441217 18 H 2.053836 3.351097 2.681107 1.018519 3.932980 19 H 2.055371 2.697564 2.711222 1.020233 3.360790 20 H 3.202494 4.371011 1.866609 3.768939 5.943622 21 H 4.081620 3.273824 5.040711 5.089273 2.952929 22 H 5.348778 4.466744 6.530868 6.034403 3.401508 23 H 5.711978 4.521693 6.314933 6.848392 4.523540 24 H 7.736576 6.432099 8.509574 8.676500 5.925367 25 H 7.383156 6.162934 8.400760 8.134438 5.230971 26 H 8.381756 7.532270 8.952280 9.557345 7.349361 6 7 8 9 10 6 O 0.000000 7 O 2.234655 0.000000 8 S 6.658613 5.631933 0.000000 9 C 6.846902 6.047890 1.842886 0.000000 10 C 7.814374 6.727798 2.760498 1.527017 0.000000 11 C 8.409417 7.529251 4.144384 2.506983 1.521209 12 N 8.975192 7.763174 3.011139 2.464509 1.473789 13 O 9.357947 8.298986 5.129662 3.694556 2.369410 14 O 8.299100 7.737902 4.631218 2.807326 2.441768 15 H 2.601653 3.124907 4.523573 4.521750 5.712008 16 H 3.968990 2.799203 2.952938 3.273811 4.081579 17 H 3.995006 2.701432 3.401488 4.466717 5.348711 18 H 2.575744 3.794813 5.925369 6.432141 7.736592 19 H 3.218811 3.439615 5.230922 6.162915 7.383110 20 H 0.968452 2.273309 7.349384 7.532331 8.381784 21 H 5.963620 5.316744 2.436868 1.092312 2.152178 22 H 7.434252 6.885643 2.441206 1.093833 2.169997 23 H 7.438340 6.116313 2.963507 2.151710 1.098216 24 H 9.662964 8.331564 3.932982 3.351100 2.053836 25 H 9.485679 8.448588 3.360827 2.697580 2.055376 26 H 9.812346 8.890416 5.943617 4.371006 3.202488 11 12 13 14 15 11 C 0.000000 12 N 2.493867 0.000000 13 O 1.333638 2.894660 0.000000 14 O 1.217830 3.471209 2.234653 0.000000 15 H 6.314957 6.848436 7.438329 6.116384 0.000000 16 H 5.040647 5.089256 5.963527 5.316714 2.448984 17 H 6.530790 6.034360 7.434139 6.885608 3.065820 18 H 8.509598 8.676528 9.662954 8.331640 2.357143 19 H 8.400718 8.134406 9.485605 8.448592 2.927482 20 H 8.952308 9.557373 9.812323 8.890514 3.487385 21 H 2.756238 3.401252 3.968965 2.799193 3.671490 22 H 2.733089 2.799326 3.995022 2.701439 4.949078 23 H 2.128717 2.069265 2.601637 3.124919 5.611171 24 H 2.681119 1.018516 2.575773 3.794809 7.648064 25 H 2.711220 1.020229 3.218826 3.439580 7.201299 26 H 1.866607 3.768923 0.968452 2.273305 7.905701 16 17 18 19 20 16 H 0.000000 17 H 1.765183 0.000000 18 H 4.174930 3.717747 0.000000 19 H 3.709766 2.614046 1.639016 0.000000 20 H 4.531099 4.532471 3.453749 3.938090 0.000000 21 H 2.678765 4.142685 5.773526 5.695295 6.636869 22 H 4.142692 5.244267 6.755692 6.620931 8.189300 23 H 3.671431 4.948977 7.648042 7.201222 7.905699 24 H 5.773477 6.755603 9.541991 8.979464 10.182204 25 H 5.695297 6.620917 8.979531 8.517473 10.132673 26 H 6.636783 8.189198 10.182211 10.132614 10.257375 21 22 23 24 25 21 H 0.000000 22 H 1.765185 0.000000 23 H 2.448994 3.065821 0.000000 24 H 4.174931 3.717745 2.357129 0.000000 25 H 3.709773 2.614041 2.927485 1.639026 0.000000 26 H 4.531075 4.532484 3.487378 3.453766 3.938083 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.941012 0.179766 0.391151 2 6 0 -1.818246 -0.395527 -0.469203 3 6 0 -3.725281 1.229442 -0.381631 4 7 0 -3.796204 -0.902146 0.910945 5 16 0 -0.928791 -1.708394 0.469672 6 8 0 -4.664370 1.805712 0.369781 7 8 0 -3.546445 1.536861 -1.546372 8 16 0 0.928792 -1.708395 -0.469695 9 6 0 1.818265 -0.395567 0.469214 10 6 0 2.941006 0.179771 -0.391146 11 6 0 3.725270 1.229435 0.381650 12 7 0 3.796214 -0.902098 -0.910985 13 8 0 4.664308 1.805771 -0.369772 14 8 0 3.546492 1.536771 1.546422 15 1 0 -2.502145 0.672332 1.269133 16 1 0 -1.120063 0.401576 -0.734379 17 1 0 -2.217677 -0.810567 -1.399076 18 1 0 -4.530438 -0.506967 1.495852 19 1 0 -4.256572 -1.378523 0.135058 20 1 0 -5.125239 2.448905 -0.188611 21 1 0 1.120095 0.401522 0.734456 22 1 0 2.217730 -0.810663 1.399049 23 1 0 2.502112 0.672357 -1.269103 24 1 0 4.530402 -0.506899 -1.495930 25 1 0 4.256614 -1.378499 -0.135136 26 1 0 5.125196 2.448933 0.188641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8528312 0.2040654 0.1816526 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1122.3672295939 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64312486 A.U. after 15 cycles Convg = 0.4896D-08 -V/T = 2.0057 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017701777 RMS 0.002833864 Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.47D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00244 0.00331 0.00731 Eigenvalues --- 0.00735 0.01364 0.01366 0.01745 0.01977 Eigenvalues --- 0.02150 0.03975 0.03976 0.04311 0.04340 Eigenvalues --- 0.04436 0.04439 0.04866 0.04882 0.05296 Eigenvalues --- 0.05314 0.05704 0.05709 0.06653 0.06664 Eigenvalues --- 0.10955 0.10990 0.13310 0.13620 0.15511 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16178 Eigenvalues --- 0.17448 0.17489 0.18972 0.19776 0.21385 Eigenvalues --- 0.21989 0.23519 0.25000 0.25000 0.25000 Eigenvalues --- 0.25286 0.25305 0.25511 0.27097 0.27284 Eigenvalues --- 0.27389 0.28552 0.34274 0.34385 0.34450 Eigenvalues --- 0.34477 0.34484 0.34625 0.34629 0.35429 Eigenvalues --- 0.36616 0.37626 0.43923 0.43929 0.43946 Eigenvalues --- 0.43955 0.59465 0.76628 0.82839 0.92227 Eigenvalues --- 0.94348 1.033661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.59636 0.61611 0.36108 -0.40078 -0.17278 Cosine: 0.861 > 0.670 Length: 0.648 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.14329245 RMS(Int)= 0.00460981 Iteration 2 RMS(Cart)= 0.00854933 RMS(Int)= 0.00008825 Iteration 3 RMS(Cart)= 0.00003535 RMS(Int)= 0.00008703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008703 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88564 0.00065 -0.00320 -0.00022 -0.00343 2.88221 R2 2.87468 0.00500 0.00812 0.01201 0.02012 2.89480 R3 2.78507 -0.00152 0.00572 -0.01167 -0.00595 2.77912 R4 2.07533 -0.00035 0.00240 -0.00337 -0.00097 2.07436 R5 3.48255 0.00305 0.00545 0.00710 0.01255 3.49510 R6 2.06417 -0.00003 0.00023 -0.00027 -0.00003 2.06414 R7 2.06704 -0.00001 0.00001 0.00019 0.00021 2.06725 R8 2.52021 0.01770 0.01734 0.01046 0.02780 2.54802 R9 2.30137 -0.00554 0.00505 -0.01472 -0.00968 2.29169 R10 1.92472 -0.00018 -0.00069 -0.00022 -0.00091 1.92382 R11 1.92796 -0.00015 -0.00035 -0.00021 -0.00056 1.92740 R12 3.93364 0.00336 -0.00138 0.01020 0.00883 3.94246 R13 1.83011 0.00697 0.01786 -0.00195 0.01591 1.84602 R14 3.48255 0.00305 0.00545 0.00710 0.01255 3.49510 R15 2.88564 0.00065 -0.00320 -0.00022 -0.00343 2.88222 R16 2.06417 -0.00003 0.00024 -0.00027 -0.00003 2.06414 R17 2.06704 -0.00001 0.00000 0.00019 0.00020 2.06724 R18 2.87467 0.00501 0.00812 0.01201 0.02013 2.89480 R19 2.78506 -0.00151 0.00572 -0.01166 -0.00594 2.77912 R20 2.07533 -0.00035 0.00241 -0.00337 -0.00096 2.07436 R21 2.52021 0.01770 0.01734 0.01046 0.02780 2.54802 R22 2.30137 -0.00554 0.00504 -0.01472 -0.00968 2.29168 R23 1.92472 -0.00018 -0.00069 -0.00021 -0.00090 1.92381 R24 1.92795 -0.00014 -0.00034 -0.00021 -0.00055 1.92740 R25 1.83011 0.00697 0.01786 -0.00195 0.01591 1.84602 A1 1.93137 -0.00019 -0.01133 0.00300 -0.00834 1.92304 A2 1.92708 -0.00053 0.00649 -0.00764 -0.00093 1.92616 A3 1.90243 0.00029 0.00280 0.00047 0.00315 1.90557 A4 1.96769 0.00060 0.00343 0.00388 0.00738 1.97507 A5 1.87829 -0.00049 0.00073 -0.00436 -0.00373 1.87455 A6 1.85373 0.00034 -0.00173 0.00472 0.00284 1.85657 A7 1.91370 -0.00064 0.00226 -0.01177 -0.00951 1.90418 A8 1.90903 0.00177 -0.00408 0.01468 0.01069 1.91972 A9 1.93202 -0.00050 0.00038 -0.00010 0.00020 1.93222 A10 1.91245 -0.00078 0.00504 -0.00506 0.00001 1.91247 A11 1.91668 0.00068 -0.00344 0.00588 0.00239 1.91907 A12 1.87960 -0.00052 -0.00014 -0.00340 -0.00356 1.87604 A13 1.95516 -0.00305 -0.01455 -0.00330 -0.01787 1.93729 A14 2.19485 0.00094 -0.00098 0.01390 0.01289 2.20774 A15 2.13317 0.00212 0.01530 -0.01059 0.00469 2.13786 A16 1.91348 0.00119 0.00108 0.00699 0.00797 1.92145 A17 1.91388 0.00077 0.00078 0.00741 0.00808 1.92195 A18 1.86775 -0.00048 -0.00258 0.00495 0.00215 1.86990 A19 1.77297 0.00227 0.00728 -0.00235 0.00493 1.77790 A20 1.87257 -0.00163 -0.01775 -0.01423 -0.03197 1.84059 A21 1.77297 0.00227 0.00728 -0.00235 0.00493 1.77790 A22 1.91370 -0.00064 0.00226 -0.01177 -0.00951 1.90419 A23 1.91246 -0.00078 0.00503 -0.00507 -0.00000 1.91246 A24 1.91667 0.00068 -0.00343 0.00589 0.00241 1.91908 A25 1.90903 0.00177 -0.00408 0.01467 0.01069 1.91972 A26 1.93202 -0.00050 0.00038 -0.00010 0.00021 1.93223 A27 1.87961 -0.00052 -0.00014 -0.00341 -0.00356 1.87604 A28 1.93137 -0.00018 -0.01133 0.00301 -0.00834 1.92304 A29 1.92709 -0.00053 0.00649 -0.00765 -0.00094 1.92616 A30 1.90242 0.00029 0.00280 0.00047 0.00315 1.90557 A31 1.96768 0.00060 0.00343 0.00388 0.00738 1.97507 A32 1.87829 -0.00049 0.00073 -0.00436 -0.00373 1.87456 A33 1.85374 0.00034 -0.00174 0.00472 0.00284 1.85657 A34 1.95516 -0.00305 -0.01455 -0.00330 -0.01787 1.93729 A35 2.19486 0.00094 -0.00098 0.01390 0.01289 2.20774 A36 2.13317 0.00212 0.01530 -0.01059 0.00469 2.13786 A37 1.91349 0.00119 0.00109 0.00698 0.00796 1.92146 A38 1.91390 0.00077 0.00077 0.00739 0.00806 1.92196 A39 1.86778 -0.00048 -0.00258 0.00492 0.00212 1.86990 A40 1.87256 -0.00163 -0.01775 -0.01422 -0.03197 1.84059 D1 -3.10358 -0.00063 -0.04134 0.01210 -0.02924 -3.13282 D2 1.08209 -0.00038 -0.04643 0.01648 -0.02995 1.05214 D3 -0.98628 -0.00054 -0.04399 0.01161 -0.03237 -1.01865 D4 -0.91265 -0.00038 -0.04013 0.01372 -0.02644 -0.93909 D5 -3.01017 -0.00012 -0.04522 0.01810 -0.02714 -3.03732 D6 1.20464 -0.00028 -0.04278 0.01324 -0.02957 1.17508 D7 1.11731 -0.00010 -0.03707 0.01536 -0.02168 1.09563 D8 -0.98021 0.00016 -0.04216 0.01975 -0.02239 -1.00259 D9 -3.04857 -0.00000 -0.03972 0.01488 -0.02481 -3.07339 D10 -3.07836 -0.00077 -0.00919 -0.00498 -0.01440 -3.09276 D11 0.06149 0.00047 0.01696 -0.00370 0.01313 0.07462 D12 1.03695 -0.00038 -0.01225 -0.00011 -0.01225 1.02470 D13 -2.10638 0.00086 0.01390 0.00117 0.01528 -2.09111 D14 -1.00140 -0.00083 -0.01220 -0.00534 -0.01756 -1.01896 D15 2.13845 0.00041 0.01395 -0.00406 0.00997 2.14842 D16 3.12423 -0.00025 0.00696 -0.01558 -0.00876 3.11547 D17 -1.11316 0.00032 0.00461 -0.00116 0.00343 -1.10973 D18 -0.98873 -0.00045 -0.00035 -0.01461 -0.01497 -1.00370 D19 1.05707 0.00012 -0.00270 -0.00019 -0.00278 1.05429 D20 1.06415 -0.00051 0.00121 -0.01483 -0.01365 1.05050 D21 3.10995 0.00007 -0.00114 -0.00041 -0.00146 3.10848 D22 -2.72285 -0.00132 0.03274 -0.13753 -0.10465 -2.82750 D23 -0.62741 -0.00003 0.03259 -0.12990 -0.09740 -0.72481 D24 1.43383 -0.00072 0.03332 -0.13358 -0.10030 1.33352 D25 -3.12952 0.00070 0.01269 0.00342 0.01594 -3.11358 D26 0.01374 -0.00049 -0.01263 0.00216 -0.01030 0.00344 D27 1.51313 -0.00032 0.00240 -0.02141 -0.01901 1.49412 D28 -2.72281 -0.00132 0.03269 -0.13747 -0.10464 -2.82745 D29 -0.62737 -0.00003 0.03253 -0.12985 -0.09740 -0.72477 D30 1.43388 -0.00072 0.03326 -0.13353 -0.10031 1.33357 D31 -3.10360 -0.00063 -0.04135 0.01213 -0.02923 -3.13282 D32 -0.91268 -0.00038 -0.04014 0.01375 -0.02642 -0.93910 D33 1.11730 -0.00010 -0.03709 0.01539 -0.02167 1.09562 D34 1.08205 -0.00038 -0.04643 0.01652 -0.02991 1.05214 D35 -3.01021 -0.00012 -0.04522 0.01815 -0.02710 -3.03732 D36 -0.98024 0.00016 -0.04217 0.01978 -0.02236 -1.00260 D37 -0.98632 -0.00054 -0.04399 0.01166 -0.03233 -1.01864 D38 1.20460 -0.00028 -0.04278 0.01328 -0.02952 1.17508 D39 -3.04861 -0.00000 -0.03972 0.01492 -0.02477 -3.07338 D40 -3.07833 -0.00077 -0.00919 -0.00496 -0.01438 -3.09271 D41 0.06156 0.00047 0.01695 -0.00371 0.01311 0.07467 D42 1.03698 -0.00038 -0.01224 -0.00009 -0.01222 1.02475 D43 -2.10632 0.00086 0.01390 0.00117 0.01527 -2.09106 D44 -1.00137 -0.00083 -0.01219 -0.00532 -0.01753 -1.01891 D45 2.13851 0.00041 0.01395 -0.00407 0.00996 2.14847 D46 3.12418 -0.00025 0.00696 -0.01555 -0.00872 3.11546 D47 -1.11316 0.00032 0.00461 -0.00117 0.00342 -1.10974 D48 -0.98878 -0.00045 -0.00036 -0.01457 -0.01494 -1.00371 D49 1.05707 0.00012 -0.00271 -0.00019 -0.00279 1.05428 D50 1.06410 -0.00051 0.00121 -0.01479 -0.01362 1.05048 D51 3.10994 0.00006 -0.00114 -0.00041 -0.00147 3.10847 D52 -3.12949 0.00069 0.01268 0.00340 0.01592 -3.11357 D53 0.01374 -0.00049 -0.01262 0.00217 -0.01029 0.00345 Item Value Threshold Converged? Maximum Force 0.017702 0.002500 NO RMS Force 0.002834 0.001667 NO Maximum Displacement 0.440790 0.010000 NO RMS Displacement 0.147185 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525202 0.000000 3 C 1.531863 2.506984 0.000000 4 N 1.470649 2.459651 2.506335 0.000000 5 S 2.755586 1.849527 4.149364 3.015025 0.000000 6 O 2.375913 3.700220 1.348352 2.893295 5.130795 7 O 2.454993 2.817955 1.212710 3.479543 4.648229 8 S 4.422435 3.059425 5.533900 4.985466 2.086263 9 C 4.877171 3.762317 5.891779 5.743115 3.059427 10 C 6.102919 4.877134 6.913651 7.078001 4.422427 11 C 6.913664 5.891744 7.633327 7.995020 5.533892 12 N 7.078006 5.743088 7.995006 7.871225 4.985478 13 O 8.043196 6.951874 8.639738 9.172286 6.705637 14 O 6.854725 6.055645 7.607406 7.928203 5.659361 15 H 1.097705 2.152058 2.134825 2.068317 2.945687 16 H 2.158358 1.092296 2.747497 3.402863 2.442879 17 H 2.168623 1.093940 2.743561 2.781143 2.449170 18 H 2.056164 3.349530 2.705820 1.018040 3.928234 19 H 2.057916 2.697394 2.728466 1.019937 3.378628 20 H 3.206120 4.368423 1.863993 3.768453 5.942781 21 H 4.208254 3.278350 5.101051 5.253167 3.012445 22 H 5.345048 4.408758 6.501373 6.060524 3.357285 23 H 5.965692 4.671171 6.575445 7.038237 4.595806 24 H 7.908795 6.548476 8.721539 8.765849 5.933017 25 H 7.455671 6.207684 8.497154 8.154124 5.198090 26 H 8.595661 7.614114 9.159748 9.757196 7.386001 6 7 8 9 10 6 O 0.000000 7 O 2.246194 0.000000 8 S 6.705658 5.659357 0.000000 9 C 6.951952 6.055641 1.849528 0.000000 10 C 8.043233 6.854662 2.755588 1.525203 0.000000 11 C 8.639805 7.607342 4.149366 2.506984 1.531863 12 N 9.172314 7.928141 3.015031 2.459649 1.470647 13 O 9.686329 8.470098 5.130795 3.700219 2.375912 14 O 8.470240 7.729467 4.648228 2.817954 2.454990 15 H 2.605883 3.134754 4.595838 4.671241 5.965733 16 H 3.978904 2.794326 3.012466 3.278358 4.208221 17 H 4.007697 2.730606 3.357252 4.408728 5.344972 18 H 2.582245 3.812618 5.933017 6.548524 7.908809 19 H 3.220834 3.453405 5.198050 6.207682 7.455630 20 H 0.976871 2.261601 7.386015 7.614179 8.595680 21 H 6.100928 5.290747 2.442878 1.092298 2.158355 22 H 7.445880 6.824010 2.449175 1.093938 2.168624 23 H 7.771900 6.334209 2.945685 2.152059 1.097707 24 H 9.922855 8.550538 3.928233 3.349530 2.056165 25 H 9.610427 8.554993 3.378645 2.697396 2.057915 26 H 10.127434 9.027253 5.942782 4.368423 3.206120 11 12 13 14 15 11 C 0.000000 12 N 2.506330 0.000000 13 O 1.348352 2.893317 0.000000 14 O 1.212707 3.479520 2.246192 0.000000 15 H 6.575499 7.038285 7.771910 6.334312 0.000000 16 H 5.101012 5.253146 6.100841 5.290746 2.467315 17 H 6.501303 6.060450 7.445760 6.823984 3.066577 18 H 8.721576 8.765869 9.922848 8.550631 2.357581 19 H 8.497132 8.154083 9.610359 8.555022 2.929750 20 H 9.159794 9.757205 10.127405 9.027378 3.494797 21 H 2.747494 3.402860 3.978885 2.794340 3.892817 22 H 2.743560 2.781143 4.007709 2.730589 4.985844 23 H 2.134828 2.068317 2.605861 3.134766 5.965573 24 H 2.705827 1.018039 2.582283 3.812608 7.889476 25 H 2.728458 1.019938 3.220865 3.453366 7.317241 26 H 1.863994 3.768465 0.976871 2.261603 8.224788 16 17 18 19 20 16 H 0.000000 17 H 1.762959 0.000000 18 H 4.182604 3.707079 0.000000 19 H 3.708896 2.598102 1.639694 0.000000 20 H 4.527998 4.536257 3.468006 3.936599 0.000000 21 H 2.624170 4.071102 5.976965 5.800812 6.733554 22 H 4.071128 5.152778 6.800573 6.621712 8.183012 23 H 3.892757 4.985734 7.889441 7.317158 8.224761 24 H 5.976925 6.800474 9.665734 9.015855 10.449583 25 H 5.800813 6.621670 9.015920 8.506515 10.260990 26 H 6.733478 8.182906 10.449598 10.260942 10.556277 21 22 23 24 25 21 H 0.000000 22 H 1.762957 0.000000 23 H 2.467314 3.066579 0.000000 24 H 4.182603 3.707083 2.357580 0.000000 25 H 3.708897 2.598107 2.929752 1.639694 0.000000 26 H 4.527985 4.536267 3.494784 3.468032 3.936615 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026113 0.135790 0.392531 2 6 0 -1.829635 -0.318348 -0.437194 3 6 0 -3.800501 1.228649 -0.350831 4 7 0 -3.861629 -1.017488 0.759505 5 16 0 -0.926208 -1.646351 0.479853 6 8 0 -4.827104 1.685432 0.394480 7 8 0 -3.574446 1.638957 -1.469406 8 16 0 0.926205 -1.646354 -0.479865 9 6 0 1.829659 -0.318392 0.437217 10 6 0 3.026102 0.135798 -0.392528 11 6 0 3.800506 1.228628 0.350861 12 7 0 3.861619 -1.017452 -0.759581 13 8 0 4.827039 1.685501 -0.394491 14 8 0 3.574514 1.638846 1.469478 15 1 0 -2.667584 0.570419 1.334610 16 1 0 -1.158153 0.524294 -0.616578 17 1 0 -2.154845 -0.692923 -1.412200 18 1 0 -4.645188 -0.713042 1.333747 19 1 0 -4.252523 -1.448276 -0.078288 20 1 0 -5.275704 2.352129 -0.160992 21 1 0 1.158176 0.524237 0.616663 22 1 0 2.154903 -0.693007 1.412194 23 1 0 2.667537 0.570467 -1.334575 24 1 0 4.645148 -0.712980 -1.333847 25 1 0 4.252553 -1.448270 0.078178 26 1 0 5.275661 2.352169 0.161000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8945462 0.1971040 0.1759274 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1117.3204476131 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64465164 A.U. after 13 cycles Convg = 0.5576D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007914209 RMS 0.001222151 Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.94D-01 RLast= 2.94D-01 DXMaxT set to 8.82D-01 Eigenvalues --- 0.00230 0.00230 0.00245 0.00429 0.00731 Eigenvalues --- 0.00742 0.01364 0.01366 0.01744 0.01973 Eigenvalues --- 0.02327 0.03975 0.03976 0.04194 0.04229 Eigenvalues --- 0.04456 0.04459 0.04913 0.04930 0.05274 Eigenvalues --- 0.05312 0.05672 0.05676 0.06620 0.06634 Eigenvalues --- 0.10953 0.10955 0.13583 0.14081 0.15897 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16962 Eigenvalues --- 0.17403 0.17663 0.19006 0.19362 0.21967 Eigenvalues --- 0.22004 0.22770 0.24995 0.25000 0.25000 Eigenvalues --- 0.25286 0.25304 0.25573 0.27234 0.27284 Eigenvalues --- 0.27327 0.28546 0.33140 0.34385 0.34446 Eigenvalues --- 0.34477 0.34484 0.34626 0.34633 0.35429 Eigenvalues --- 0.36972 0.37626 0.43914 0.43929 0.43946 Eigenvalues --- 0.43954 0.56112 0.76628 0.82538 0.92227 Eigenvalues --- 0.94348 1.033581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.88194 0.00618 0.15712 0.02980 -0.00832 DIIS coeff's: -0.06672 Cosine: 0.937 > 0.620 Length: 0.783 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05563590 RMS(Int)= 0.00044846 Iteration 2 RMS(Cart)= 0.00130259 RMS(Int)= 0.00001999 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001999 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88221 0.00172 -0.00022 0.00496 0.00475 2.88696 R2 2.89480 0.00080 -0.00069 0.00422 0.00354 2.89834 R3 2.77912 -0.00193 0.00255 -0.00746 -0.00491 2.77421 R4 2.07436 -0.00019 0.00082 -0.00123 -0.00041 2.07395 R5 3.49510 0.00050 -0.00043 0.00294 0.00251 3.49761 R6 2.06414 0.00011 0.00007 0.00021 0.00028 2.06442 R7 2.06725 0.00003 -0.00003 0.00017 0.00014 2.06739 R8 2.54802 0.00791 0.00176 0.00801 0.00978 2.55779 R9 2.29169 -0.00132 0.00347 -0.00545 -0.00198 2.28971 R10 1.92382 -0.00009 -0.00006 -0.00023 -0.00028 1.92354 R11 1.92740 -0.00023 -0.00002 -0.00048 -0.00050 1.92690 R12 3.94246 0.00097 -0.00141 0.00446 0.00305 3.94551 R13 1.84602 -0.00024 0.00359 -0.00221 0.00138 1.84740 R14 3.49510 0.00050 -0.00043 0.00294 0.00251 3.49761 R15 2.88222 0.00172 -0.00022 0.00496 0.00475 2.88696 R16 2.06414 0.00011 0.00007 0.00021 0.00028 2.06442 R17 2.06724 0.00003 -0.00003 0.00017 0.00014 2.06739 R18 2.89480 0.00080 -0.00069 0.00423 0.00354 2.89834 R19 2.77912 -0.00193 0.00255 -0.00746 -0.00491 2.77421 R20 2.07436 -0.00020 0.00082 -0.00123 -0.00041 2.07395 R21 2.54802 0.00791 0.00176 0.00801 0.00978 2.55779 R22 2.29168 -0.00131 0.00347 -0.00544 -0.00197 2.28971 R23 1.92381 -0.00008 -0.00006 -0.00022 -0.00028 1.92353 R24 1.92740 -0.00023 -0.00002 -0.00049 -0.00050 1.92690 R25 1.84602 -0.00024 0.00359 -0.00221 0.00138 1.84740 A1 1.92304 0.00045 -0.00113 0.00124 0.00011 1.92314 A2 1.92616 0.00031 0.00154 0.00171 0.00330 1.92946 A3 1.90557 -0.00012 0.00012 0.00137 0.00145 1.90702 A4 1.97507 -0.00067 -0.00039 -0.00249 -0.00285 1.97222 A5 1.87455 -0.00031 0.00072 -0.00605 -0.00535 1.86920 A6 1.85657 0.00033 -0.00085 0.00421 0.00331 1.85988 A7 1.90418 0.00128 0.00208 0.00231 0.00438 1.90857 A8 1.91972 -0.00009 -0.00242 0.00245 0.00006 1.91978 A9 1.93222 -0.00011 -0.00006 0.00153 0.00147 1.93369 A10 1.91247 -0.00070 0.00076 -0.00428 -0.00354 1.90893 A11 1.91907 -0.00058 -0.00089 -0.00219 -0.00309 1.91598 A12 1.87604 0.00016 0.00049 0.00006 0.00054 1.87659 A13 1.93729 0.00037 -0.00126 0.00083 -0.00045 1.93684 A14 2.20774 -0.00042 -0.00319 0.00359 0.00038 2.20813 A15 2.13786 0.00006 0.00443 -0.00429 0.00013 2.13799 A16 1.92145 0.00012 -0.00076 0.00246 0.00169 1.92314 A17 1.92195 0.00023 -0.00107 0.00370 0.00262 1.92457 A18 1.86990 0.00001 -0.00102 0.00298 0.00194 1.87184 A19 1.77790 0.00029 0.00119 0.00055 0.00174 1.77964 A20 1.84059 0.00323 0.00202 0.01098 0.01300 1.85360 A21 1.77790 0.00029 0.00119 0.00055 0.00174 1.77964 A22 1.90419 0.00128 0.00208 0.00230 0.00438 1.90857 A23 1.91246 -0.00070 0.00076 -0.00428 -0.00353 1.90893 A24 1.91908 -0.00058 -0.00089 -0.00219 -0.00310 1.91598 A25 1.91972 -0.00009 -0.00242 0.00246 0.00007 1.91978 A26 1.93223 -0.00011 -0.00006 0.00153 0.00147 1.93369 A27 1.87604 0.00016 0.00049 0.00006 0.00055 1.87659 A28 1.92304 0.00045 -0.00113 0.00124 0.00011 1.92315 A29 1.92616 0.00031 0.00154 0.00171 0.00330 1.92946 A30 1.90557 -0.00012 0.00013 0.00137 0.00145 1.90703 A31 1.97507 -0.00067 -0.00039 -0.00249 -0.00285 1.97221 A32 1.87456 -0.00031 0.00072 -0.00605 -0.00535 1.86920 A33 1.85657 0.00033 -0.00085 0.00421 0.00331 1.85988 A34 1.93729 0.00037 -0.00126 0.00083 -0.00045 1.93684 A35 2.20774 -0.00042 -0.00319 0.00359 0.00038 2.20813 A36 2.13786 0.00006 0.00443 -0.00429 0.00013 2.13799 A37 1.92146 0.00012 -0.00076 0.00245 0.00169 1.92314 A38 1.92196 0.00023 -0.00107 0.00370 0.00262 1.92457 A39 1.86990 0.00001 -0.00101 0.00298 0.00194 1.87184 A40 1.84059 0.00323 0.00202 0.01098 0.01300 1.85360 D1 -3.13282 -0.00008 -0.00906 -0.01834 -0.02739 3.12298 D2 1.05214 0.00004 -0.00978 -0.01602 -0.02581 1.02633 D3 -1.01865 -0.00004 -0.00885 -0.01859 -0.02744 -1.04609 D4 -0.93909 -0.00040 -0.00919 -0.01941 -0.02860 -0.96769 D5 -3.03732 -0.00028 -0.00991 -0.01709 -0.02703 -3.06434 D6 1.17508 -0.00036 -0.00898 -0.01966 -0.02865 1.14643 D7 1.09563 0.00010 -0.00930 -0.01252 -0.02181 1.07382 D8 -1.00259 0.00022 -0.01003 -0.01021 -0.02023 -1.02283 D9 -3.07339 0.00014 -0.00909 -0.01278 -0.02186 -3.09525 D10 -3.09276 0.00012 -0.00055 0.00213 0.00155 -3.09121 D11 0.07462 0.00005 0.00191 -0.00338 -0.00151 0.07311 D12 1.02470 -0.00013 -0.00158 0.00075 -0.00078 1.02392 D13 -2.09111 -0.00021 0.00088 -0.00475 -0.00383 -2.09494 D14 -1.01896 0.00005 -0.00069 0.00088 0.00020 -1.01876 D15 2.14842 -0.00002 0.00177 -0.00462 -0.00286 2.14556 D16 3.11547 -0.00017 0.00212 -0.00343 -0.00133 3.11414 D17 -1.10973 0.00006 -0.00028 0.00397 0.00369 -1.10604 D18 -1.00370 0.00017 0.00154 -0.00232 -0.00076 -1.00446 D19 1.05429 0.00040 -0.00086 0.00508 0.00425 1.05854 D20 1.05050 -0.00038 0.00165 -0.00841 -0.00678 1.04372 D21 3.10848 -0.00015 -0.00075 -0.00101 -0.00176 3.10672 D22 -2.82750 0.00006 0.00611 0.02728 0.03343 -2.79407 D23 -0.72481 0.00031 0.00498 0.02909 0.03403 -0.69078 D24 1.33352 -0.00025 0.00547 0.02529 0.03076 1.36429 D25 -3.11358 -0.00001 0.00072 -0.00165 -0.00091 -3.11449 D26 0.00344 0.00005 -0.00169 0.00372 0.00201 0.00545 D27 1.49412 -0.00046 -0.00993 0.00137 -0.00856 1.48556 D28 -2.82745 0.00006 0.00610 0.02720 0.03333 -2.79412 D29 -0.72477 0.00031 0.00496 0.02901 0.03394 -0.69083 D30 1.33357 -0.00025 0.00546 0.02521 0.03067 1.36424 D31 -3.13282 -0.00008 -0.00906 -0.01832 -0.02738 3.12299 D32 -0.93910 -0.00040 -0.00919 -0.01940 -0.02859 -0.96769 D33 1.09562 0.00010 -0.00930 -0.01251 -0.02180 1.07382 D34 1.05214 0.00004 -0.00979 -0.01601 -0.02580 1.02634 D35 -3.03732 -0.00028 -0.00992 -0.01708 -0.02702 -3.06434 D36 -1.00260 0.00022 -0.01003 -0.01019 -0.02023 -1.02282 D37 -1.01864 -0.00004 -0.00886 -0.01858 -0.02743 -1.04608 D38 1.17508 -0.00036 -0.00899 -0.01965 -0.02865 1.14643 D39 -3.07338 0.00014 -0.00910 -0.01277 -0.02186 -3.09524 D40 -3.09271 0.00012 -0.00055 0.00211 0.00153 -3.09118 D41 0.07467 0.00005 0.00191 -0.00337 -0.00150 0.07316 D42 1.02475 -0.00013 -0.00158 0.00074 -0.00079 1.02397 D43 -2.09106 -0.00021 0.00088 -0.00474 -0.00382 -2.09488 D44 -1.01891 0.00005 -0.00069 0.00087 0.00018 -1.01872 D45 2.14847 -0.00002 0.00177 -0.00461 -0.00285 2.14562 D46 3.11546 -0.00017 0.00212 -0.00342 -0.00133 3.11413 D47 -1.10974 0.00006 -0.00027 0.00397 0.00368 -1.10605 D48 -1.00371 0.00017 0.00154 -0.00231 -0.00076 -1.00447 D49 1.05428 0.00040 -0.00085 0.00508 0.00425 1.05853 D50 1.05048 -0.00038 0.00164 -0.00840 -0.00678 1.04371 D51 3.10847 -0.00015 -0.00075 -0.00101 -0.00177 3.10671 D52 -3.11357 -0.00001 0.00072 -0.00165 -0.00090 -3.11447 D53 0.00345 0.00005 -0.00169 0.00371 0.00200 0.00545 Item Value Threshold Converged? Maximum Force 0.007914 0.002500 NO RMS Force 0.001222 0.001667 YES Maximum Displacement 0.180327 0.010000 NO RMS Displacement 0.056202 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527714 0.000000 3 C 1.533736 2.510674 0.000000 4 N 1.468051 2.462438 2.503406 0.000000 5 S 2.762900 1.850857 4.156822 3.045048 0.000000 6 O 2.381271 3.708396 1.353525 2.892169 5.142838 7 O 2.456039 2.821062 1.211663 3.477233 4.653940 8 S 4.423756 3.063864 5.530964 5.015388 2.087875 9 C 4.857444 3.761866 5.855728 5.750645 3.063868 10 C 6.061874 4.857478 6.844972 7.070566 4.423769 11 C 6.844966 5.855762 7.523337 7.961625 5.530979 12 N 7.070559 5.750668 7.961632 7.907011 5.015380 13 O 7.968462 6.910904 8.516326 9.134804 6.704549 14 O 6.778951 6.018387 7.487480 7.885918 5.656054 15 H 1.097488 2.155166 2.132267 2.068395 2.943379 16 H 2.160721 1.092444 2.739134 3.405491 2.441430 17 H 2.171953 1.094014 2.760970 2.773005 2.448025 18 H 2.054907 3.352621 2.703360 1.017891 3.953991 19 H 2.057208 2.700528 2.728288 1.019671 3.415752 20 H 3.217454 4.385417 1.877819 3.770783 5.961443 21 H 4.167710 3.269174 5.047729 5.230021 2.998538 22 H 5.347283 4.425784 6.486435 6.091841 3.378228 23 H 5.908093 4.633864 6.490637 7.008684 4.579743 24 H 7.887563 6.544104 8.669315 8.788946 5.956119 25 H 7.461469 6.227888 8.475509 8.208521 5.243431 26 H 8.519332 7.575937 9.027581 9.718242 7.392547 6 7 8 9 10 6 O 0.000000 7 O 2.249979 0.000000 8 S 6.704537 5.656035 0.000000 9 C 6.910873 6.018343 1.850858 0.000000 10 C 7.968470 6.778951 2.762900 1.527714 0.000000 11 C 8.516327 7.487470 4.156823 2.510675 1.533736 12 N 9.134808 7.885930 3.045044 2.462436 1.468051 13 O 9.547882 8.332032 5.142836 3.708395 2.381270 14 O 8.332043 7.601586 4.653942 2.821065 2.456038 15 H 2.605146 3.130856 4.579709 4.633802 5.908056 16 H 3.978631 2.776954 2.998515 3.269172 4.167743 17 H 4.026763 2.756867 3.378251 4.425813 5.347354 18 H 2.579271 3.810450 5.956123 6.544069 7.887556 19 H 3.223140 3.454574 5.243449 6.227878 7.461496 20 H 0.977600 2.278828 7.392531 7.575899 8.519335 21 H 6.037806 5.243793 2.441429 1.092445 2.160722 22 H 7.426277 6.805247 2.448028 1.094014 2.171952 23 H 7.682809 6.241844 2.943381 2.155167 1.097489 24 H 9.865339 8.487056 3.953984 3.352621 2.054908 25 H 9.584089 8.523486 3.415756 2.700530 2.057207 26 H 9.976078 8.878222 5.961443 4.385418 3.217454 11 12 13 14 15 11 C 0.000000 12 N 2.503404 0.000000 13 O 1.353526 2.892185 0.000000 14 O 1.211662 3.477210 2.249979 0.000000 15 H 6.490592 7.008638 7.682762 6.241808 0.000000 16 H 5.047773 5.230042 6.037840 5.243858 2.478288 17 H 6.486505 6.091908 7.426349 6.805321 3.070247 18 H 8.669291 8.788934 9.865317 8.487027 2.356796 19 H 8.475523 8.208544 9.584109 8.523493 2.930433 20 H 9.027576 9.718246 9.976071 8.878227 3.497365 21 H 2.739140 3.405490 3.978624 2.776983 3.833150 22 H 2.760967 2.773004 4.026769 2.756846 4.971584 23 H 2.132269 2.068396 2.605130 3.130873 5.896141 24 H 2.703364 1.017891 2.579296 3.810436 7.847305 25 H 2.728279 1.019672 3.223159 3.454530 7.298449 26 H 1.877819 3.770788 0.977600 2.278831 8.135371 16 17 18 19 20 16 H 0.000000 17 H 1.763490 0.000000 18 H 4.185329 3.702777 0.000000 19 H 3.706753 2.589219 1.640532 0.000000 20 H 4.533739 4.569496 3.465493 3.943881 0.000000 21 H 2.622493 4.082726 5.939648 5.790210 6.675777 22 H 4.082705 5.179988 6.820791 6.663910 8.164056 23 H 3.833206 4.971687 7.847340 7.298516 8.135413 24 H 5.939680 6.820872 9.675284 9.057250 10.388311 25 H 5.790222 6.663962 9.057212 8.580882 10.231568 26 H 6.675824 8.164133 10.388288 10.231587 10.387269 21 22 23 24 25 21 H 0.000000 22 H 1.763490 0.000000 23 H 2.478289 3.070247 0.000000 24 H 4.185330 3.702779 2.356795 0.000000 25 H 3.706756 2.589223 2.930434 1.640532 0.000000 26 H 4.533741 4.569499 3.497357 3.465506 3.943883 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006692 0.129304 0.382565 2 6 0 -1.825497 -0.360541 -0.453342 3 6 0 -3.745078 1.254576 -0.352891 4 7 0 -3.883048 -0.991948 0.743073 5 16 0 -0.932827 -1.694234 0.468653 6 8 0 -4.757050 1.743723 0.401216 7 8 0 -3.506123 1.665711 -1.467339 8 16 0 0.932822 -1.694222 -0.468669 9 6 0 1.825476 -0.360512 0.453319 10 6 0 3.006701 0.129300 -0.382564 11 6 0 3.745081 1.254579 0.352887 12 7 0 3.883055 -0.991973 -0.743015 13 8 0 4.757052 1.743726 -0.401223 14 8 0 3.506135 1.665705 1.467340 15 1 0 -2.633548 0.550280 1.324915 16 1 0 -1.138797 0.466006 -0.650060 17 1 0 -2.165989 -0.743049 -1.420099 18 1 0 -4.653681 -0.663614 1.321368 19 1 0 -4.289390 -1.406423 -0.095274 20 1 0 -5.191761 2.432585 -0.139338 21 1 0 1.138775 0.466046 0.649992 22 1 0 2.165934 -0.742994 1.420098 23 1 0 2.633592 0.550256 -1.324937 24 1 0 4.653705 -0.663668 -1.321303 25 1 0 4.289374 -1.406423 0.095356 26 1 0 5.191769 2.432582 0.139332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8648666 0.2008053 0.1775015 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1117.0931824917 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64487992 A.U. after 12 cycles Convg = 0.4996D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003576040 RMS 0.000540706 Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.54D-01 RLast= 1.39D-01 DXMaxT set to 8.82D-01 Eigenvalues --- 0.00230 0.00230 0.00271 0.00433 0.00731 Eigenvalues --- 0.00741 0.01363 0.01364 0.01788 0.01973 Eigenvalues --- 0.02318 0.03974 0.03976 0.04131 0.04194 Eigenvalues --- 0.04448 0.04450 0.04886 0.04886 0.05237 Eigenvalues --- 0.05290 0.05657 0.05657 0.06647 0.06758 Eigenvalues --- 0.10997 0.11070 0.13604 0.14096 0.15943 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.16596 Eigenvalues --- 0.17437 0.17750 0.18988 0.19523 0.21417 Eigenvalues --- 0.21972 0.22206 0.24996 0.25000 0.25000 Eigenvalues --- 0.25286 0.25356 0.25515 0.27133 0.27284 Eigenvalues --- 0.27287 0.29090 0.33739 0.34386 0.34477 Eigenvalues --- 0.34484 0.34549 0.34627 0.34760 0.35429 Eigenvalues --- 0.37084 0.37626 0.43860 0.43929 0.43940 Eigenvalues --- 0.43952 0.54961 0.76628 0.78735 0.92227 Eigenvalues --- 0.94348 1.033591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.19874 -0.02099 -0.15626 -0.07498 -0.03708 DIIS coeff's: 0.10083 -0.01026 Cosine: 0.958 > 0.560 Length: 1.043 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.04945038 RMS(Int)= 0.00048978 Iteration 2 RMS(Cart)= 0.00085459 RMS(Int)= 0.00000842 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000841 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88696 -0.00022 0.00088 -0.00112 -0.00024 2.88672 R2 2.89834 -0.00001 0.00304 -0.00121 0.00183 2.90017 R3 2.77421 -0.00097 -0.00205 -0.00240 -0.00445 2.76976 R4 2.07395 -0.00004 -0.00035 0.00022 -0.00013 2.07382 R5 3.49761 0.00009 0.00185 -0.00034 0.00151 3.49912 R6 2.06442 -0.00011 0.00004 -0.00033 -0.00029 2.06413 R7 2.06739 -0.00001 0.00006 -0.00004 0.00002 2.06740 R8 2.55779 0.00358 0.00589 0.00243 0.00832 2.56611 R9 2.28971 -0.00048 -0.00136 -0.00014 -0.00150 2.28821 R10 1.92354 -0.00014 -0.00014 -0.00039 -0.00053 1.92300 R11 1.92690 -0.00017 -0.00016 -0.00048 -0.00064 1.92626 R12 3.94551 0.00022 0.00226 -0.00091 0.00135 3.94686 R13 1.84740 -0.00139 0.00245 -0.00330 -0.00086 1.84654 R14 3.49761 0.00009 0.00185 -0.00034 0.00151 3.49912 R15 2.88696 -0.00022 0.00088 -0.00112 -0.00024 2.88672 R16 2.06442 -0.00011 0.00004 -0.00033 -0.00029 2.06413 R17 2.06739 -0.00001 0.00006 -0.00004 0.00002 2.06740 R18 2.89834 -0.00001 0.00304 -0.00121 0.00183 2.90017 R19 2.77421 -0.00097 -0.00204 -0.00240 -0.00445 2.76977 R20 2.07395 -0.00004 -0.00035 0.00022 -0.00013 2.07382 R21 2.55779 0.00358 0.00589 0.00243 0.00832 2.56611 R22 2.28971 -0.00048 -0.00136 -0.00014 -0.00150 2.28821 R23 1.92353 -0.00014 -0.00014 -0.00039 -0.00053 1.92301 R24 1.92690 -0.00017 -0.00016 -0.00048 -0.00064 1.92626 R25 1.84740 -0.00139 0.00245 -0.00330 -0.00086 1.84654 A1 1.92314 0.00012 0.00039 -0.00162 -0.00123 1.92191 A2 1.92946 -0.00025 -0.00028 0.00020 -0.00010 1.92936 A3 1.90702 -0.00004 0.00037 -0.00065 -0.00027 1.90675 A4 1.97222 0.00009 -0.00004 0.00044 0.00040 1.97261 A5 1.86920 -0.00009 -0.00171 -0.00013 -0.00183 1.86737 A6 1.85988 0.00018 0.00125 0.00184 0.00310 1.86298 A7 1.90857 0.00009 -0.00047 0.00158 0.00111 1.90968 A8 1.91978 0.00020 0.00208 -0.00014 0.00193 1.92171 A9 1.93369 -0.00022 0.00013 -0.00165 -0.00151 1.93219 A10 1.90893 -0.00014 -0.00174 0.00111 -0.00064 1.90829 A11 1.91598 -0.00001 0.00037 -0.00305 -0.00268 1.91329 A12 1.87659 0.00009 -0.00039 0.00216 0.00177 1.87836 A13 1.93684 -0.00050 -0.00154 -0.00216 -0.00370 1.93314 A14 2.20813 0.00005 0.00084 0.00072 0.00155 2.20967 A15 2.13799 0.00044 0.00069 0.00138 0.00206 2.14005 A16 1.92314 0.00009 0.00152 -0.00006 0.00145 1.92459 A17 1.92457 -0.00000 0.00150 -0.00018 0.00131 1.92589 A18 1.87184 0.00002 0.00086 0.00065 0.00149 1.87333 A19 1.77964 0.00019 0.00059 0.00108 0.00167 1.78131 A20 1.85360 0.00050 0.00165 0.00206 0.00371 1.85731 A21 1.77964 0.00018 0.00059 0.00107 0.00166 1.78130 A22 1.90857 0.00009 -0.00047 0.00158 0.00111 1.90967 A23 1.90893 -0.00014 -0.00174 0.00111 -0.00063 1.90829 A24 1.91598 -0.00001 0.00037 -0.00306 -0.00269 1.91329 A25 1.91978 0.00020 0.00208 -0.00015 0.00193 1.92171 A26 1.93369 -0.00022 0.00013 -0.00164 -0.00150 1.93219 A27 1.87659 0.00009 -0.00039 0.00217 0.00177 1.87836 A28 1.92315 0.00012 0.00039 -0.00162 -0.00123 1.92191 A29 1.92946 -0.00025 -0.00028 0.00020 -0.00010 1.92936 A30 1.90703 -0.00004 0.00037 -0.00065 -0.00027 1.90675 A31 1.97221 0.00009 -0.00003 0.00044 0.00039 1.97261 A32 1.86920 -0.00009 -0.00171 -0.00013 -0.00183 1.86737 A33 1.85988 0.00017 0.00125 0.00184 0.00310 1.86298 A34 1.93684 -0.00049 -0.00154 -0.00216 -0.00370 1.93314 A35 2.20813 0.00005 0.00084 0.00072 0.00155 2.20967 A36 2.13799 0.00044 0.00069 0.00138 0.00206 2.14005 A37 1.92314 0.00009 0.00152 -0.00007 0.00145 1.92459 A38 1.92457 -0.00000 0.00150 -0.00018 0.00131 1.92588 A39 1.87184 0.00002 0.00085 0.00065 0.00150 1.87333 A40 1.85360 0.00050 0.00165 0.00206 0.00371 1.85731 D1 3.12298 0.00001 -0.01005 0.00947 -0.00058 3.12240 D2 1.02633 0.00001 -0.00890 0.00721 -0.00169 1.02464 D3 -1.04609 -0.00009 -0.00981 0.00565 -0.00416 -1.05025 D4 -0.96769 0.00004 -0.01004 0.00901 -0.00103 -0.96872 D5 -3.06434 0.00003 -0.00889 0.00675 -0.00214 -3.06648 D6 1.14643 -0.00007 -0.00980 0.00518 -0.00461 1.14181 D7 1.07382 0.00008 -0.00844 0.01097 0.00252 1.07634 D8 -1.02283 0.00007 -0.00729 0.00871 0.00142 -1.02141 D9 -3.09525 -0.00003 -0.00820 0.00714 -0.00106 -3.09631 D10 -3.09121 -0.00012 -0.00150 -0.00336 -0.00484 -3.09605 D11 0.07311 -0.00004 -0.00019 -0.00033 -0.00051 0.07259 D12 1.02392 0.00005 -0.00135 -0.00271 -0.00406 1.01986 D13 -2.09494 0.00013 -0.00004 0.00032 0.00026 -2.09468 D14 -1.01876 -0.00016 -0.00180 -0.00512 -0.00692 -1.02568 D15 2.14556 -0.00008 -0.00049 -0.00209 -0.00259 2.14296 D16 3.11414 -0.00012 -0.00317 -0.00192 -0.00509 3.10905 D17 -1.10604 -0.00003 -0.00026 -0.00128 -0.00153 -1.10758 D18 -1.00446 -0.00008 -0.00291 -0.00357 -0.00649 -1.01095 D19 1.05854 0.00001 -0.00000 -0.00293 -0.00293 1.05561 D20 1.04372 -0.00003 -0.00420 -0.00233 -0.00654 1.03718 D21 3.10672 0.00006 -0.00129 -0.00169 -0.00298 3.10373 D22 -2.79407 -0.00028 -0.03169 -0.00616 -0.03787 -2.83194 D23 -0.69078 -0.00007 -0.03054 -0.00468 -0.03521 -0.72599 D24 1.36429 -0.00005 -0.03183 -0.00319 -0.03501 1.32928 D25 -3.11449 0.00006 0.00101 0.00163 0.00267 -3.11182 D26 0.00545 -0.00003 -0.00018 -0.00126 -0.00146 0.00399 D27 1.48556 -0.00006 -0.00789 -0.00087 -0.00876 1.47680 D28 -2.79412 -0.00028 -0.03170 -0.00603 -0.03775 -2.83187 D29 -0.69083 -0.00007 -0.03055 -0.00456 -0.03510 -0.72593 D30 1.36424 -0.00005 -0.03184 -0.00307 -0.03490 1.32934 D31 3.12299 0.00001 -0.01005 0.00948 -0.00057 3.12242 D32 -0.96769 0.00004 -0.01003 0.00901 -0.00102 -0.96871 D33 1.07382 0.00008 -0.00843 0.01097 0.00253 1.07636 D34 1.02634 0.00001 -0.00889 0.00722 -0.00167 1.02466 D35 -3.06434 0.00003 -0.00888 0.00675 -0.00213 -3.06646 D36 -1.02282 0.00007 -0.00728 0.00871 0.00143 -1.02140 D37 -1.04608 -0.00009 -0.00980 0.00565 -0.00415 -1.05023 D38 1.14643 -0.00007 -0.00979 0.00519 -0.00460 1.14183 D39 -3.09524 -0.00003 -0.00819 0.00715 -0.00105 -3.09629 D40 -3.09118 -0.00012 -0.00150 -0.00334 -0.00482 -3.09600 D41 0.07316 -0.00004 -0.00019 -0.00034 -0.00053 0.07264 D42 1.02397 0.00005 -0.00135 -0.00269 -0.00404 1.01992 D43 -2.09488 0.00013 -0.00004 0.00031 0.00025 -2.09463 D44 -1.01872 -0.00016 -0.00180 -0.00510 -0.00690 -1.02562 D45 2.14562 -0.00008 -0.00049 -0.00210 -0.00260 2.14301 D46 3.11413 -0.00012 -0.00317 -0.00191 -0.00507 3.10906 D47 -1.10605 -0.00003 -0.00026 -0.00126 -0.00152 -1.10757 D48 -1.00447 -0.00008 -0.00290 -0.00356 -0.00647 -1.01094 D49 1.05853 0.00001 -0.00000 -0.00292 -0.00292 1.05561 D50 1.04371 -0.00003 -0.00419 -0.00232 -0.00653 1.03718 D51 3.10671 0.00006 -0.00129 -0.00168 -0.00297 3.10373 D52 -3.11447 0.00006 0.00101 0.00162 0.00265 -3.11182 D53 0.00545 -0.00003 -0.00018 -0.00125 -0.00144 0.00400 Item Value Threshold Converged? Maximum Force 0.003576 0.002500 NO RMS Force 0.000541 0.001667 YES Maximum Displacement 0.135527 0.010000 NO RMS Displacement 0.049338 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527589 0.000000 3 C 1.534703 2.510287 0.000000 4 N 1.465696 2.460334 2.502606 0.000000 5 S 2.764553 1.851655 4.158473 3.046439 0.000000 6 O 2.382585 3.710474 1.357929 2.888420 5.145873 7 O 2.457179 2.821604 1.210868 3.476364 4.655592 8 S 4.435063 3.067092 5.540593 5.011785 2.088590 9 C 4.885152 3.759756 5.875657 5.774766 3.067087 10 C 6.119435 4.885103 6.905187 7.110624 4.435045 11 C 6.905217 5.875625 7.584269 8.012268 5.540578 12 N 7.110627 5.774723 8.012236 7.921838 5.011789 13 O 8.050154 6.950730 8.607425 9.198698 6.721405 14 O 6.824568 6.019349 7.525876 7.934882 5.660928 15 H 1.097420 2.154805 2.131677 2.068630 2.946279 16 H 2.161896 1.092292 2.739107 3.404029 2.441549 17 H 2.170765 1.094023 2.760740 2.767932 2.446664 18 H 2.053606 3.351086 2.706144 1.017610 3.953396 19 H 2.055767 2.699884 2.726928 1.019333 3.418488 20 H 3.220396 4.390583 1.883817 3.767492 5.966654 21 H 4.211108 3.266265 5.072427 5.278741 3.017690 22 H 5.344369 4.398687 6.476899 6.093234 3.358378 23 H 5.993515 4.687249 6.582244 7.069280 4.608215 24 H 7.940704 6.578300 8.737513 8.812011 5.956341 25 H 7.481435 6.235057 8.504481 8.208003 5.227477 26 H 8.603776 7.613542 9.119596 9.789944 7.411446 6 7 8 9 10 6 O 0.000000 7 O 2.254485 0.000000 8 S 6.721435 5.660926 0.000000 9 C 6.950814 6.019327 1.851654 0.000000 10 C 8.050185 6.824469 2.764552 1.527589 0.000000 11 C 8.607505 7.525791 4.158473 2.510287 1.534704 12 N 9.198720 7.934781 3.046432 2.460336 1.465697 13 O 9.671287 8.404659 5.145871 3.710472 2.382584 14 O 8.404839 7.609919 4.655592 2.821606 2.457179 15 H 2.606187 3.129592 4.608258 4.687337 5.993569 16 H 3.983653 2.776933 3.017729 3.266275 4.211067 17 H 4.027897 2.759472 3.358344 4.398645 5.344265 18 H 2.577140 3.813215 5.956342 6.578360 7.940720 19 H 3.217675 3.453809 5.227452 6.235072 7.481392 20 H 0.977146 2.288232 7.411470 7.613610 8.603784 21 H 6.091401 5.235159 2.441548 1.092292 2.161895 22 H 7.434378 6.780685 2.446664 1.094023 2.170766 23 H 7.796647 6.319006 2.946288 2.154807 1.097420 24 H 9.949211 8.554841 3.953393 3.351087 2.053606 25 H 9.624561 8.551501 3.418474 2.699884 2.055768 26 H 10.105271 8.946958 5.966653 4.390583 3.220396 11 12 13 14 15 11 C 0.000000 12 N 2.502602 0.000000 13 O 1.357929 2.888443 0.000000 14 O 1.210868 3.476344 2.254486 0.000000 15 H 6.582330 7.069342 7.796682 6.319157 0.000000 16 H 5.072393 5.278708 6.091309 5.235179 2.478974 17 H 6.476816 6.093124 7.434233 6.780664 3.069223 18 H 8.737573 8.812031 9.949214 8.554976 2.355975 19 H 8.504474 8.207957 9.624492 8.551565 2.930623 20 H 9.119651 9.789940 10.105236 8.947117 3.498808 21 H 2.739115 3.404030 3.983640 2.776965 3.911960 22 H 2.760732 2.767942 4.027905 2.759445 4.987432 23 H 2.131679 2.068630 2.606162 3.129608 6.011559 24 H 2.706138 1.017611 2.577163 3.813194 7.923221 25 H 2.726922 1.019333 3.217714 3.453775 7.335606 26 H 1.883817 3.767505 0.977146 2.288234 8.253563 16 17 18 19 20 16 H 0.000000 17 H 1.764518 0.000000 18 H 4.184905 3.699547 0.000000 19 H 3.705902 2.585130 1.640937 0.000000 20 H 4.542382 4.574738 3.463160 3.939093 0.000000 21 H 2.599371 4.049855 6.002841 5.816728 6.721127 22 H 4.049892 5.138857 6.830005 6.654069 8.170242 23 H 3.911884 4.987289 7.923174 7.335506 8.253506 24 H 6.002790 6.829873 9.708746 9.062545 10.482466 25 H 5.816717 6.653989 9.062616 8.568519 10.279064 26 H 6.721049 8.170116 10.482500 10.279021 10.520888 21 22 23 24 25 21 H 0.000000 22 H 1.764519 0.000000 23 H 2.478969 3.069225 0.000000 24 H 4.184904 3.699555 2.355975 0.000000 25 H 3.705905 2.585139 2.930623 1.640937 0.000000 26 H 4.542377 4.574743 3.498792 3.463171 3.939119 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.035445 0.118892 0.384724 2 6 0 -1.828570 -0.331839 -0.436142 3 6 0 -3.776585 1.248699 -0.342986 4 7 0 -3.898601 -1.022999 0.699865 5 16 0 -0.930450 -1.671012 0.474144 6 8 0 -4.818939 1.698626 0.402020 7 8 0 -3.521259 1.689414 -1.441521 8 16 0 0.930452 -1.671023 -0.474144 9 6 0 1.828593 -0.331885 0.436172 10 6 0 3.035422 0.118909 -0.384727 11 6 0 3.776595 1.248670 0.343022 12 7 0 3.898574 -1.022954 -0.699985 13 8 0 4.818866 1.698699 -0.402040 14 8 0 3.521352 1.689279 1.441619 15 1 0 -2.689273 0.527342 1.342672 16 1 0 -1.151871 0.509411 -0.601907 17 1 0 -2.143743 -0.701507 -1.416396 18 1 0 -4.684638 -0.723341 1.272474 19 1 0 -4.281439 -1.424506 -0.155276 20 1 0 -5.258896 2.391292 -0.128513 21 1 0 1.151889 0.509348 0.602010 22 1 0 2.143816 -0.701598 1.416392 23 1 0 2.689201 0.527418 -1.342632 24 1 0 4.684582 -0.723251 -1.272611 25 1 0 4.281457 -1.424514 0.155112 26 1 0 5.258852 2.391329 0.128517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8819715 0.1981790 0.1755816 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1115.6986344084 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64493382 A.U. after 11 cycles Convg = 0.6562D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001133054 RMS 0.000199667 Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.09D-01 RLast= 9.37D-02 DXMaxT set to 8.82D-01 Eigenvalues --- 0.00230 0.00230 0.00270 0.00476 0.00731 Eigenvalues --- 0.00748 0.01347 0.01364 0.01800 0.01974 Eigenvalues --- 0.02338 0.03974 0.03976 0.04054 0.04170 Eigenvalues --- 0.04454 0.04475 0.04885 0.04991 0.05172 Eigenvalues --- 0.05292 0.05650 0.05652 0.06642 0.06756 Eigenvalues --- 0.11009 0.11076 0.13607 0.14149 0.15714 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16494 Eigenvalues --- 0.17422 0.17614 0.18986 0.19461 0.21347 Eigenvalues --- 0.21977 0.22168 0.24995 0.25000 0.25000 Eigenvalues --- 0.25286 0.25393 0.25984 0.27229 0.27284 Eigenvalues --- 0.27787 0.29774 0.34130 0.34386 0.34477 Eigenvalues --- 0.34484 0.34601 0.34627 0.35063 0.35429 Eigenvalues --- 0.36759 0.37626 0.43862 0.43929 0.43941 Eigenvalues --- 0.43952 0.52700 0.75533 0.76628 0.92227 Eigenvalues --- 0.94348 1.036961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.01220 0.03933 -0.07262 0.06496 -0.04008 DIIS coeff's: -0.02786 0.01602 0.00805 Cosine: 0.962 > 0.500 Length: 1.044 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01809929 RMS(Int)= 0.00006224 Iteration 2 RMS(Cart)= 0.00013183 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88672 -0.00005 -0.00006 0.00010 0.00004 2.88676 R2 2.90017 -0.00023 0.00064 -0.00081 -0.00017 2.89999 R3 2.76976 0.00003 -0.00070 0.00039 -0.00030 2.76946 R4 2.07382 0.00003 -0.00012 0.00015 0.00004 2.07386 R5 3.49912 -0.00024 0.00022 -0.00063 -0.00042 3.49871 R6 2.06413 -0.00002 0.00001 -0.00008 -0.00008 2.06405 R7 2.06740 -0.00002 0.00002 -0.00008 -0.00005 2.06735 R8 2.56611 0.00040 0.00075 0.00090 0.00165 2.56776 R9 2.28821 -0.00022 -0.00066 0.00022 -0.00043 2.28777 R10 1.92300 -0.00000 -0.00004 -0.00001 -0.00004 1.92296 R11 1.92626 0.00001 -0.00004 0.00003 -0.00001 1.92625 R12 3.94686 -0.00036 0.00018 -0.00081 -0.00063 3.94624 R13 1.84654 -0.00113 -0.00005 -0.00115 -0.00120 1.84534 R14 3.49912 -0.00024 0.00022 -0.00063 -0.00041 3.49871 R15 2.88672 -0.00005 -0.00006 0.00010 0.00004 2.88676 R16 2.06413 -0.00002 0.00001 -0.00008 -0.00008 2.06405 R17 2.06740 -0.00002 0.00002 -0.00008 -0.00005 2.06735 R18 2.90017 -0.00023 0.00064 -0.00081 -0.00018 2.89999 R19 2.76977 0.00003 -0.00070 0.00039 -0.00030 2.76946 R20 2.07382 0.00003 -0.00012 0.00015 0.00004 2.07386 R21 2.56611 0.00040 0.00075 0.00090 0.00165 2.56776 R22 2.28821 -0.00022 -0.00066 0.00022 -0.00043 2.28777 R23 1.92301 -0.00000 -0.00004 -0.00001 -0.00004 1.92296 R24 1.92626 0.00001 -0.00004 0.00003 -0.00001 1.92625 R25 1.84654 -0.00113 -0.00005 -0.00115 -0.00120 1.84534 A1 1.92191 -0.00007 -0.00015 0.00022 0.00007 1.92199 A2 1.92936 0.00004 -0.00005 0.00020 0.00014 1.92950 A3 1.90675 -0.00001 0.00008 -0.00066 -0.00058 1.90618 A4 1.97261 0.00008 0.00017 0.00068 0.00084 1.97346 A5 1.86737 0.00002 -0.00017 -0.00029 -0.00046 1.86691 A6 1.86298 -0.00005 0.00012 -0.00023 -0.00011 1.86288 A7 1.90968 -0.00020 -0.00045 -0.00041 -0.00087 1.90881 A8 1.92171 -0.00010 0.00018 -0.00057 -0.00039 1.92132 A9 1.93219 0.00011 0.00024 0.00023 0.00047 1.93266 A10 1.90829 0.00012 0.00010 -0.00048 -0.00037 1.90792 A11 1.91329 0.00007 -0.00006 0.00095 0.00089 1.91418 A12 1.87836 0.00001 0.00000 0.00029 0.00029 1.87865 A13 1.93314 -0.00007 -0.00029 -0.00044 -0.00071 1.93243 A14 2.20967 0.00023 0.00068 0.00026 0.00095 2.21062 A15 2.14005 -0.00015 -0.00037 0.00017 -0.00019 2.13986 A16 1.92459 0.00004 0.00017 0.00072 0.00088 1.92547 A17 1.92589 0.00006 0.00035 0.00048 0.00083 1.92671 A18 1.87333 -0.00002 0.00025 0.00012 0.00036 1.87369 A19 1.78131 -0.00058 -0.00034 -0.00141 -0.00174 1.77956 A20 1.85731 -0.00026 -0.00055 -0.00048 -0.00103 1.85628 A21 1.78130 -0.00058 -0.00034 -0.00140 -0.00174 1.77957 A22 1.90967 -0.00020 -0.00045 -0.00041 -0.00087 1.90881 A23 1.90829 0.00012 0.00010 -0.00048 -0.00037 1.90792 A24 1.91329 0.00007 -0.00006 0.00095 0.00089 1.91418 A25 1.92171 -0.00010 0.00018 -0.00056 -0.00039 1.92132 A26 1.93219 0.00011 0.00024 0.00023 0.00047 1.93266 A27 1.87836 0.00001 0.00000 0.00029 0.00029 1.87865 A28 1.92191 -0.00007 -0.00015 0.00022 0.00008 1.92199 A29 1.92936 0.00003 -0.00005 0.00020 0.00014 1.92950 A30 1.90675 -0.00001 0.00008 -0.00066 -0.00058 1.90618 A31 1.97261 0.00008 0.00017 0.00068 0.00085 1.97345 A32 1.86737 0.00002 -0.00017 -0.00029 -0.00046 1.86691 A33 1.86298 -0.00005 0.00012 -0.00023 -0.00010 1.86288 A34 1.93314 -0.00007 -0.00029 -0.00044 -0.00071 1.93243 A35 2.20967 0.00023 0.00068 0.00026 0.00095 2.21062 A36 2.14005 -0.00015 -0.00037 0.00017 -0.00019 2.13986 A37 1.92459 0.00004 0.00017 0.00072 0.00088 1.92547 A38 1.92588 0.00006 0.00035 0.00048 0.00083 1.92671 A39 1.87333 -0.00002 0.00025 0.00012 0.00036 1.87370 A40 1.85731 -0.00026 -0.00055 -0.00048 -0.00103 1.85628 D1 3.12240 -0.00004 0.00469 -0.00341 0.00128 3.12368 D2 1.02464 0.00001 0.00473 -0.00220 0.00253 1.02717 D3 -1.05025 -0.00001 0.00447 -0.00234 0.00212 -1.04813 D4 -0.96872 0.00004 0.00476 -0.00223 0.00252 -0.96620 D5 -3.06648 0.00008 0.00479 -0.00103 0.00377 -3.06271 D6 1.14181 0.00007 0.00453 -0.00117 0.00336 1.14518 D7 1.07634 -0.00001 0.00493 -0.00279 0.00213 1.07848 D8 -1.02141 0.00003 0.00497 -0.00159 0.00338 -1.01803 D9 -3.09631 0.00002 0.00471 -0.00173 0.00297 -3.09333 D10 -3.09605 0.00007 0.00118 -0.00161 -0.00042 -3.09647 D11 0.07259 -0.00005 -0.00121 -0.00122 -0.00243 0.07016 D12 1.01986 0.00001 0.00125 -0.00253 -0.00128 1.01858 D13 -2.09468 -0.00010 -0.00114 -0.00215 -0.00329 -2.09797 D14 -1.02568 0.00002 0.00110 -0.00244 -0.00134 -1.02702 D15 2.14296 -0.00009 -0.00129 -0.00206 -0.00335 2.13962 D16 3.10905 -0.00001 0.00012 -0.00125 -0.00113 3.10792 D17 -1.10758 0.00002 0.00073 -0.00036 0.00038 -1.10720 D18 -1.01095 -0.00002 0.00001 -0.00031 -0.00030 -1.01124 D19 1.05561 0.00002 0.00063 0.00058 0.00121 1.05682 D20 1.03718 0.00001 -0.00002 -0.00043 -0.00045 1.03672 D21 3.10373 0.00005 0.00059 0.00046 0.00106 3.10479 D22 -2.83194 0.00017 0.01149 0.00172 0.01321 -2.81873 D23 -0.72599 -0.00001 0.01149 0.00048 0.01196 -0.71403 D24 1.32928 0.00011 0.01151 0.00110 0.01261 1.34189 D25 -3.11182 -0.00006 -0.00104 0.00000 -0.00104 -3.11285 D26 0.00399 0.00005 0.00126 -0.00036 0.00090 0.00489 D27 1.47680 0.00003 0.00147 0.00080 0.00227 1.47907 D28 -2.83187 0.00016 0.01149 0.00155 0.01303 -2.81884 D29 -0.72593 -0.00001 0.01149 0.00031 0.01180 -0.71413 D30 1.32934 0.00011 0.01151 0.00093 0.01244 1.34178 D31 3.12242 -0.00004 0.00469 -0.00342 0.00126 3.12368 D32 -0.96871 0.00004 0.00476 -0.00225 0.00251 -0.96620 D33 1.07636 -0.00001 0.00493 -0.00281 0.00212 1.07847 D34 1.02466 0.00001 0.00473 -0.00222 0.00251 1.02717 D35 -3.06646 0.00008 0.00479 -0.00105 0.00375 -3.06271 D36 -1.02140 0.00003 0.00497 -0.00161 0.00336 -1.01804 D37 -1.05023 -0.00001 0.00447 -0.00236 0.00210 -1.04813 D38 1.14183 0.00007 0.00453 -0.00119 0.00334 1.14517 D39 -3.09629 0.00002 0.00471 -0.00175 0.00295 -3.09334 D40 -3.09600 0.00007 0.00118 -0.00163 -0.00044 -3.09644 D41 0.07264 -0.00005 -0.00121 -0.00121 -0.00242 0.07022 D42 1.01992 0.00001 0.00125 -0.00255 -0.00130 1.01862 D43 -2.09463 -0.00010 -0.00114 -0.00213 -0.00328 -2.09790 D44 -1.02562 0.00002 0.00110 -0.00246 -0.00136 -1.02698 D45 2.14301 -0.00009 -0.00129 -0.00204 -0.00333 2.13968 D46 3.10906 -0.00001 0.00012 -0.00126 -0.00114 3.10792 D47 -1.10757 0.00002 0.00073 -0.00036 0.00037 -1.10720 D48 -1.01094 -0.00002 0.00002 -0.00032 -0.00031 -1.01125 D49 1.05561 0.00002 0.00063 0.00058 0.00120 1.05681 D50 1.03718 0.00001 -0.00002 -0.00044 -0.00046 1.03672 D51 3.10373 0.00005 0.00059 0.00046 0.00105 3.10478 D52 -3.11182 -0.00006 -0.00104 0.00002 -0.00102 -3.11284 D53 0.00400 0.00005 0.00126 -0.00037 0.00088 0.00488 Item Value Threshold Converged? Maximum Force 0.001133 0.002500 YES RMS Force 0.000200 0.001667 YES Maximum Displacement 0.049464 0.010000 NO RMS Displacement 0.018164 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527610 0.000000 3 C 1.534611 2.510292 0.000000 4 N 1.465535 2.460343 2.503093 0.000000 5 S 2.763546 1.851435 4.157683 3.043636 0.000000 6 O 2.382619 3.710917 1.358800 2.888194 5.144909 7 O 2.457470 2.822447 1.210638 3.478129 4.655984 8 S 4.429810 3.064509 5.535846 5.010692 2.088258 9 C 4.871750 3.757014 5.865140 5.761402 3.064514 10 C 6.095559 4.871824 6.880185 7.092010 4.429836 11 C 6.880161 5.865209 7.558977 7.989429 5.535873 12 N 7.092000 5.761462 7.989459 7.911356 5.010678 13 O 8.020168 6.935311 8.574188 9.173745 6.715710 14 O 6.804688 6.015908 7.508258 7.912668 5.658809 15 H 1.097440 2.154415 2.131264 2.068427 2.945758 16 H 2.161601 1.092250 2.739958 3.403648 2.441029 17 H 2.171103 1.093995 2.760195 2.769931 2.447136 18 H 2.054046 3.351415 2.707680 1.017588 3.950537 19 H 2.056184 2.700389 2.728800 1.019326 3.415017 20 H 3.219493 4.390120 1.883419 3.767088 5.964983 21 H 4.190704 3.262321 5.058837 5.255296 3.008700 22 H 5.341966 4.405160 6.477157 6.087706 3.363814 23 H 5.958885 4.664277 6.544733 7.043146 4.597143 24 H 7.917108 6.560851 8.708013 8.798201 5.953432 25 H 7.470999 6.228634 8.490717 8.203530 5.230981 26 H 8.573265 7.599185 9.086474 9.762606 7.405379 6 7 8 9 10 6 O 0.000000 7 O 2.254949 0.000000 8 S 6.715680 5.658782 0.000000 9 C 6.935222 6.015851 1.851436 0.000000 10 C 8.020165 6.804738 2.763547 1.527609 0.000000 11 C 8.574152 7.508288 4.157685 2.510294 1.534611 12 N 9.173743 7.912739 3.043637 2.460341 1.465536 13 O 9.629870 8.377472 5.144908 3.710917 2.382618 14 O 8.377400 7.602273 4.655990 2.822453 2.457470 15 H 2.606076 3.128507 4.597072 4.664136 5.958800 16 H 3.984827 2.778812 3.008648 3.262312 4.190772 17 H 4.028178 2.759868 3.363869 4.405225 5.342126 18 H 2.577699 3.815650 5.953434 6.560762 7.917085 19 H 3.218717 3.457932 5.231029 6.228618 7.471067 20 H 0.976510 2.287659 7.405347 7.599096 8.573270 21 H 6.069947 5.233408 2.441029 1.092251 2.161603 22 H 7.429916 6.786561 2.447137 1.093995 2.171100 23 H 7.754067 6.286670 2.945756 2.154415 1.097439 24 H 9.917116 8.525300 3.950535 3.351413 2.054047 25 H 9.609098 8.538098 3.415023 2.700389 2.056184 26 H 10.062439 8.921174 5.964984 4.390122 3.219492 11 12 13 14 15 11 C 0.000000 12 N 2.503090 0.000000 13 O 1.358800 2.888209 0.000000 14 O 1.210638 3.478105 2.254949 0.000000 15 H 6.544619 7.043044 7.753974 6.286534 0.000000 16 H 5.058919 5.255346 6.070040 5.233496 2.476908 17 H 6.477306 6.087867 7.430095 6.786684 3.069116 18 H 8.707942 8.798169 9.917076 8.525180 2.356275 19 H 8.490747 8.203599 9.609167 8.538081 2.930848 20 H 9.086445 9.762620 10.062450 8.921107 3.497454 21 H 2.739964 3.403648 3.984822 2.778841 3.878217 22 H 2.760194 2.769924 4.028186 2.759854 4.977973 23 H 2.131266 2.068428 2.606061 3.128528 5.964830 24 H 2.707679 1.017588 2.577717 3.815629 7.891391 25 H 2.728792 1.019326 3.218737 3.457886 7.319182 26 H 1.883420 3.767091 0.976510 2.287660 8.209881 16 17 18 19 20 16 H 0.000000 17 H 1.764648 0.000000 18 H 4.184885 3.701648 0.000000 19 H 3.707052 2.587971 1.641131 0.000000 20 H 4.542863 4.574065 3.463801 3.940417 0.000000 21 H 2.600974 4.057028 5.973927 5.802213 6.702815 22 H 4.056975 5.150731 6.820588 6.653177 8.166584 23 H 3.878341 4.978202 7.891467 7.319342 8.209981 24 H 5.974005 6.820784 9.691084 9.055540 10.447199 25 H 5.802231 6.653291 9.055433 8.568465 10.261435 26 H 6.702919 8.166760 10.447139 10.261487 10.477043 21 22 23 24 25 21 H 0.000000 22 H 1.764648 0.000000 23 H 2.476913 3.069115 0.000000 24 H 4.184886 3.701643 2.356274 0.000000 25 H 3.707051 2.587965 2.930848 1.641131 0.000000 26 H 4.542865 4.574070 3.497448 3.463806 3.940419 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.023566 0.123021 -0.383321 2 6 0 1.825628 -0.341993 0.442692 3 6 0 3.763405 1.251017 0.348318 4 7 0 3.890309 -1.010895 -0.716166 5 16 0 0.931175 -1.680077 -0.472347 6 8 0 4.798137 1.712811 -0.401623 7 8 0 3.513237 1.683124 1.451198 8 16 0 -0.931168 -1.680055 0.472373 9 6 0 -1.825583 -0.341927 -0.442640 10 6 0 -3.023591 0.123005 0.383318 11 6 0 -3.763405 1.251034 -0.348295 12 7 0 -3.890335 -1.010954 0.716015 13 8 0 -4.798174 1.712782 0.401625 14 8 0 -3.513207 1.683183 -1.451152 15 1 0 2.667076 0.538179 -1.334600 16 1 0 1.144167 0.493341 0.618299 17 1 0 2.149700 -0.716158 1.418296 18 1 0 4.669843 -0.702473 -1.292955 19 1 0 4.282228 -1.419227 0.131590 20 1 0 5.236871 2.403801 0.130935 21 1 0 -1.144125 0.493433 -0.618141 22 1 0 -2.149579 -0.716031 -1.418292 23 1 0 -2.667180 0.538101 1.334653 24 1 0 -4.669916 -0.702592 1.292774 25 1 0 -4.282187 -1.419228 -0.131800 26 1 0 -5.236899 2.403784 -0.130922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8755136 0.1992362 0.1763613 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1116.2830392330 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64494464 A.U. after 15 cycles Convg = 0.6094D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000539971 RMS 0.000085601 Step number 9 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 3.45D-02 DXMaxT set to 8.82D-01 Eigenvalues --- 0.00230 0.00230 0.00270 0.00497 0.00731 Eigenvalues --- 0.00749 0.01206 0.01364 0.01807 0.01972 Eigenvalues --- 0.02225 0.03974 0.03976 0.04132 0.04158 Eigenvalues --- 0.04404 0.04448 0.04890 0.04985 0.05288 Eigenvalues --- 0.05296 0.05651 0.05683 0.06640 0.06743 Eigenvalues --- 0.11003 0.11050 0.13603 0.14117 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16055 0.16792 Eigenvalues --- 0.17427 0.17637 0.18997 0.19789 0.21781 Eigenvalues --- 0.21977 0.22215 0.24995 0.25000 0.25000 Eigenvalues --- 0.25045 0.25286 0.26019 0.27226 0.27284 Eigenvalues --- 0.27390 0.30409 0.34054 0.34386 0.34477 Eigenvalues --- 0.34483 0.34606 0.34627 0.35090 0.35429 Eigenvalues --- 0.35874 0.37626 0.43747 0.43929 0.43942 Eigenvalues --- 0.43952 0.51031 0.63475 0.76628 0.92227 Eigenvalues --- 0.94348 1.028611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.24054 -0.17023 -0.10139 0.01839 0.02128 DIIS coeff's: -0.01428 -0.00071 0.00338 0.00303 Cosine: 0.949 > 0.500 Length: 0.940 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00359756 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88676 -0.00001 -0.00008 0.00028 0.00020 2.88696 R2 2.89999 -0.00020 -0.00036 -0.00027 -0.00063 2.89937 R3 2.76946 -0.00001 -0.00027 0.00015 -0.00013 2.76933 R4 2.07386 0.00002 -0.00002 0.00011 0.00010 2.07396 R5 3.49871 -0.00010 -0.00030 -0.00009 -0.00039 3.49832 R6 2.06405 -0.00001 -0.00005 0.00002 -0.00003 2.06402 R7 2.06735 0.00000 -0.00002 0.00000 -0.00001 2.06734 R8 2.56776 -0.00008 0.00010 0.00032 0.00042 2.56818 R9 2.28777 -0.00002 -0.00014 0.00010 -0.00005 2.28773 R10 1.92296 -0.00002 -0.00002 -0.00005 -0.00007 1.92289 R11 1.92625 -0.00001 -0.00002 -0.00002 -0.00004 1.92620 R12 3.94624 -0.00004 -0.00023 0.00015 -0.00008 3.94615 R13 1.84534 -0.00054 -0.00086 -0.00016 -0.00101 1.84432 R14 3.49871 -0.00010 -0.00030 -0.00009 -0.00039 3.49832 R15 2.88676 -0.00001 -0.00008 0.00028 0.00020 2.88696 R16 2.06405 -0.00001 -0.00005 0.00002 -0.00003 2.06402 R17 2.06735 0.00000 -0.00002 0.00000 -0.00001 2.06734 R18 2.89999 -0.00020 -0.00036 -0.00027 -0.00063 2.89937 R19 2.76946 -0.00001 -0.00027 0.00015 -0.00013 2.76934 R20 2.07386 0.00003 -0.00002 0.00012 0.00010 2.07396 R21 2.56776 -0.00008 0.00010 0.00032 0.00042 2.56818 R22 2.28777 -0.00002 -0.00014 0.00010 -0.00005 2.28773 R23 1.92296 -0.00002 -0.00002 -0.00005 -0.00007 1.92289 R24 1.92625 -0.00001 -0.00002 -0.00002 -0.00005 1.92620 R25 1.84534 -0.00054 -0.00086 -0.00016 -0.00101 1.84432 A1 1.92199 0.00000 0.00019 0.00005 0.00023 1.92222 A2 1.92950 -0.00002 -0.00017 0.00011 -0.00007 1.92944 A3 1.90618 -0.00000 -0.00028 -0.00006 -0.00034 1.90584 A4 1.97346 0.00003 0.00020 0.00024 0.00044 1.97390 A5 1.86691 0.00001 -0.00003 0.00001 -0.00002 1.86689 A6 1.86288 -0.00002 0.00008 -0.00037 -0.00029 1.86259 A7 1.90881 -0.00003 -0.00023 0.00017 -0.00005 1.90876 A8 1.92132 -0.00004 -0.00002 -0.00027 -0.00029 1.92103 A9 1.93266 0.00002 -0.00004 0.00010 0.00006 1.93272 A10 1.90792 0.00005 -0.00009 0.00031 0.00023 1.90815 A11 1.91418 0.00001 0.00015 0.00001 0.00017 1.91434 A12 1.87865 -0.00001 0.00022 -0.00033 -0.00011 1.87854 A13 1.93243 0.00008 -0.00000 0.00021 0.00021 1.93263 A14 2.21062 0.00009 0.00023 0.00019 0.00042 2.21104 A15 2.13986 -0.00017 -0.00021 -0.00038 -0.00059 2.13927 A16 1.92547 -0.00004 0.00016 -0.00029 -0.00014 1.92534 A17 1.92671 -0.00002 0.00012 -0.00012 -0.00000 1.92671 A18 1.87369 0.00002 0.00015 -0.00014 0.00001 1.87371 A19 1.77956 -0.00005 -0.00054 0.00025 -0.00029 1.77927 A20 1.85628 -0.00009 0.00018 -0.00048 -0.00030 1.85598 A21 1.77957 -0.00005 -0.00054 0.00024 -0.00031 1.77926 A22 1.90881 -0.00003 -0.00023 0.00017 -0.00005 1.90876 A23 1.90792 0.00005 -0.00009 0.00032 0.00023 1.90815 A24 1.91418 0.00001 0.00015 0.00001 0.00016 1.91434 A25 1.92132 -0.00004 -0.00001 -0.00028 -0.00030 1.92103 A26 1.93266 0.00002 -0.00004 0.00010 0.00007 1.93273 A27 1.87865 -0.00001 0.00022 -0.00033 -0.00011 1.87854 A28 1.92199 0.00000 0.00019 0.00004 0.00023 1.92222 A29 1.92950 -0.00002 -0.00017 0.00012 -0.00006 1.92944 A30 1.90618 -0.00000 -0.00028 -0.00006 -0.00034 1.90584 A31 1.97345 0.00003 0.00020 0.00024 0.00043 1.97389 A32 1.86691 0.00001 -0.00003 0.00001 -0.00002 1.86689 A33 1.86288 -0.00002 0.00008 -0.00037 -0.00029 1.86259 A34 1.93243 0.00008 -0.00000 0.00021 0.00021 1.93263 A35 2.21062 0.00009 0.00023 0.00019 0.00042 2.21104 A36 2.13986 -0.00017 -0.00021 -0.00038 -0.00059 2.13927 A37 1.92547 -0.00004 0.00016 -0.00029 -0.00014 1.92534 A38 1.92671 -0.00002 0.00012 -0.00012 -0.00000 1.92671 A39 1.87370 0.00002 0.00015 -0.00014 0.00002 1.87371 A40 1.85628 -0.00009 0.00018 -0.00048 -0.00030 1.85598 D1 3.12368 0.00001 0.00238 -0.00027 0.00211 3.12579 D2 1.02717 -0.00001 0.00264 -0.00060 0.00204 1.02921 D3 -1.04813 0.00001 0.00240 -0.00008 0.00232 -1.04581 D4 -0.96620 0.00004 0.00264 0.00015 0.00279 -0.96340 D5 -3.06271 0.00002 0.00290 -0.00018 0.00272 -3.05999 D6 1.14518 0.00004 0.00266 0.00034 0.00301 1.14818 D7 1.07848 0.00000 0.00248 -0.00027 0.00220 1.08068 D8 -1.01803 -0.00002 0.00273 -0.00060 0.00213 -1.01590 D9 -3.09333 -0.00000 0.00250 -0.00008 0.00241 -3.09092 D10 -3.09647 -0.00001 -0.00013 -0.00178 -0.00191 -3.09838 D11 0.07016 -0.00005 -0.00103 -0.00258 -0.00361 0.06655 D12 1.01858 -0.00000 -0.00018 -0.00214 -0.00232 1.01626 D13 -2.09797 -0.00005 -0.00108 -0.00294 -0.00402 -2.10200 D14 -1.02702 -0.00001 -0.00037 -0.00183 -0.00220 -1.02922 D15 2.13962 -0.00005 -0.00128 -0.00263 -0.00390 2.13571 D16 3.10792 -0.00000 -0.00058 0.00029 -0.00028 3.10764 D17 -1.10720 -0.00002 -0.00021 -0.00014 -0.00035 -1.10755 D18 -1.01124 0.00001 -0.00032 0.00061 0.00030 -1.01095 D19 1.05682 -0.00001 0.00005 0.00018 0.00023 1.05705 D20 1.03672 0.00003 -0.00020 0.00053 0.00033 1.03705 D21 3.10479 0.00001 0.00017 0.00009 0.00026 3.10505 D22 -2.81873 0.00002 0.00071 -0.00071 0.00001 -2.81873 D23 -0.71403 -0.00001 0.00050 -0.00074 -0.00024 -0.71427 D24 1.34189 0.00001 0.00080 -0.00094 -0.00014 1.34174 D25 -3.11285 -0.00004 -0.00046 -0.00072 -0.00117 -3.11403 D26 0.00489 0.00001 0.00042 0.00005 0.00047 0.00536 D27 1.47907 0.00004 0.00171 -0.00020 0.00151 1.48059 D28 -2.81884 0.00002 0.00068 -0.00039 0.00030 -2.81854 D29 -0.71413 -0.00001 0.00047 -0.00043 0.00004 -0.71409 D30 1.34178 0.00001 0.00077 -0.00063 0.00014 1.34193 D31 3.12368 0.00001 0.00238 -0.00024 0.00214 3.12582 D32 -0.96620 0.00004 0.00264 0.00018 0.00282 -0.96338 D33 1.07847 0.00000 0.00247 -0.00024 0.00223 1.08070 D34 1.02717 -0.00001 0.00263 -0.00057 0.00207 1.02924 D35 -3.06271 0.00002 0.00290 -0.00015 0.00275 -3.05996 D36 -1.01804 -0.00002 0.00273 -0.00057 0.00216 -1.01588 D37 -1.04813 0.00001 0.00240 -0.00005 0.00235 -1.04578 D38 1.14517 0.00004 0.00266 0.00037 0.00303 1.14821 D39 -3.09334 0.00000 0.00249 -0.00005 0.00244 -3.09089 D40 -3.09644 -0.00001 -0.00013 -0.00175 -0.00188 -3.09831 D41 0.07022 -0.00005 -0.00103 -0.00260 -0.00363 0.06659 D42 1.01862 -0.00000 -0.00018 -0.00211 -0.00229 1.01633 D43 -2.09790 -0.00005 -0.00108 -0.00296 -0.00404 -2.10195 D44 -1.02698 -0.00001 -0.00037 -0.00179 -0.00217 -1.02915 D45 2.13968 -0.00005 -0.00127 -0.00265 -0.00392 2.13576 D46 3.10792 -0.00000 -0.00058 0.00031 -0.00027 3.10765 D47 -1.10720 -0.00002 -0.00021 -0.00012 -0.00034 -1.10754 D48 -1.01125 0.00001 -0.00032 0.00063 0.00031 -1.01094 D49 1.05681 -0.00001 0.00005 0.00020 0.00024 1.05706 D50 1.03672 0.00003 -0.00020 0.00054 0.00034 1.03706 D51 3.10478 0.00001 0.00017 0.00011 0.00027 3.10506 D52 -3.11284 -0.00004 -0.00045 -0.00074 -0.00119 -3.11403 D53 0.00488 0.00001 0.00041 0.00008 0.00049 0.00538 Item Value Threshold Converged? Maximum Force 0.000540 0.002500 YES RMS Force 0.000086 0.001667 YES Maximum Displacement 0.012306 0.010000 NO RMS Displacement 0.003597 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527714 0.000000 3 C 1.534280 2.510312 0.000000 4 N 1.465469 2.460319 2.503120 0.000000 5 S 2.763404 1.851231 4.157358 3.041626 0.000000 6 O 2.382687 3.711282 1.359023 2.887487 5.144928 7 O 2.457399 2.822802 1.210614 3.479627 4.656070 8 S 4.429432 3.063960 5.535682 5.009106 2.088214 9 C 4.871900 3.757334 5.866977 5.759316 3.063949 10 C 6.095307 4.871767 6.881639 7.090210 4.429385 11 C 6.881704 5.866873 7.563537 7.988561 5.535640 12 N 7.090223 5.759203 7.988487 7.908096 5.009127 13 O 8.022429 6.937660 8.579672 9.173897 6.715992 14 O 6.806552 6.017886 7.513412 7.911632 5.658827 15 H 1.097491 2.154295 2.130996 2.068194 2.946565 16 H 2.161471 1.092232 2.740788 3.403380 2.441011 17 H 2.171233 1.093987 2.759315 2.771348 2.447074 18 H 2.053869 3.351329 2.707616 1.017552 3.948829 19 H 2.056107 2.700479 2.729066 1.019302 3.412183 20 H 3.218857 4.389756 1.883021 3.766510 5.964295 21 H 4.191199 3.263327 5.061650 5.253513 3.008202 22 H 5.342642 4.405816 6.479562 6.085313 3.363407 23 H 5.957432 4.663529 6.544577 7.041319 4.596812 24 H 7.915098 6.558485 8.706797 8.795017 5.951935 25 H 7.470086 6.226850 8.490909 8.200248 5.229222 26 H 8.575243 7.601178 9.092199 9.762149 7.404943 6 7 8 9 10 6 O 0.000000 7 O 2.254763 0.000000 8 S 6.716063 5.658840 0.000000 9 C 6.937864 6.017887 1.851230 0.000000 10 C 8.022483 6.806348 2.763403 1.527715 0.000000 11 C 8.579832 7.513242 4.157356 2.510310 1.534280 12 N 9.173935 7.911411 3.041619 2.460323 1.465469 13 O 9.636483 8.383523 5.144926 3.711279 2.382686 14 O 8.383879 7.607615 4.656068 2.822801 2.457399 15 H 2.607081 3.127347 4.596932 4.663775 5.957581 16 H 3.986185 2.779562 3.008298 3.263346 4.191078 17 H 4.027405 2.759702 3.363308 4.405700 5.342356 18 H 2.576725 3.816856 5.951935 6.558649 7.915142 19 H 3.217553 3.460679 5.229144 6.226886 7.469970 20 H 0.975973 2.286861 7.405006 7.601355 8.575253 21 H 6.073485 5.236497 2.441010 1.092233 2.161467 22 H 7.433308 6.789036 2.447073 1.093987 2.171236 23 H 7.754455 6.286772 2.946580 2.154298 1.097491 24 H 9.917047 8.523682 3.948829 3.351332 2.053869 25 H 9.610728 8.537868 3.412160 2.700479 2.056108 26 H 10.069499 8.927514 5.964293 4.389753 3.218856 11 12 13 14 15 11 C 0.000000 12 N 2.503114 0.000000 13 O 1.359023 2.887513 0.000000 14 O 1.210614 3.479607 2.254764 0.000000 15 H 6.544797 7.041492 7.754575 6.287122 0.000000 16 H 5.061531 5.253421 6.073261 5.236467 2.475694 17 H 6.479316 6.085018 7.432939 6.788917 3.069043 18 H 8.706946 8.795074 9.917081 8.523995 2.355984 19 H 8.490876 8.200126 9.610566 8.537992 2.930668 20 H 9.092309 9.762131 10.069430 8.927830 3.497274 21 H 2.740795 3.403380 3.986167 2.779594 3.877445 22 H 2.759302 2.771365 4.027413 2.759667 4.978761 23 H 2.130998 2.068194 2.607052 3.127363 5.961643 24 H 2.707606 1.017552 2.576749 3.816831 7.889327 25 H 2.729061 1.019302 3.217602 3.460647 7.319135 26 H 1.883020 3.766527 0.975973 2.286861 8.210106 16 17 18 19 20 16 H 0.000000 17 H 1.764556 0.000000 18 H 4.184492 3.702742 0.000000 19 H 3.707528 2.589727 1.641092 0.000000 20 H 4.543519 4.572567 3.463226 3.939795 0.000000 21 H 2.602907 4.058409 5.971977 5.801291 6.706116 22 H 4.058505 5.151275 6.818269 6.650717 8.169606 23 H 3.877229 4.978361 7.889198 7.318859 8.209943 24 H 5.971834 6.817910 9.687974 9.052378 10.446453 25 H 5.801256 6.650504 9.052569 8.564434 10.262472 26 H 6.705909 8.169273 10.446552 10.262367 10.484727 21 22 23 24 25 21 H 0.000000 22 H 1.764557 0.000000 23 H 2.475684 3.069046 0.000000 24 H 4.184490 3.702754 2.355985 0.000000 25 H 3.707531 2.589743 2.930668 1.641093 0.000000 26 H 4.543508 4.572569 3.497253 3.463238 3.939832 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023443 0.124219 0.383594 2 6 0 -1.825725 -0.341268 -0.442666 3 6 0 -3.765574 1.249319 -0.349486 4 7 0 -3.887800 -1.010148 0.720785 5 16 0 -0.930868 -1.678433 0.472910 6 8 0 -4.801716 1.709995 0.399601 7 8 0 -3.515575 1.681983 -1.452159 8 16 0 0.930874 -1.678464 -0.472897 9 6 0 1.825796 -0.341392 0.442749 10 6 0 3.023389 0.124258 -0.383600 11 6 0 3.765590 1.249259 0.349561 12 7 0 3.887738 -1.010028 -0.721086 13 8 0 4.801567 1.710139 -0.399627 14 8 0 3.515755 1.681709 1.452355 15 1 0 -2.666080 0.542116 1.333404 16 1 0 -1.144683 0.494219 -0.619061 17 1 0 -2.150090 -0.715982 -1.417953 18 1 0 -4.666898 -0.701317 1.297882 19 1 0 -4.280362 -1.421357 -0.125253 20 1 0 -5.240708 2.399591 -0.133566 21 1 0 1.144745 0.494046 0.619343 22 1 0 2.150297 -0.716228 1.417943 23 1 0 2.665889 0.542295 -1.333297 24 1 0 4.666753 -0.701078 -1.298232 25 1 0 4.280419 -1.421364 0.124835 26 1 0 5.240614 2.399661 0.133591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8764880 0.1991013 0.1763346 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1116.3154109360 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -1442.64494710 A.U. after 16 cycles Convg = 0.5572D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000186430 RMS 0.000034491 Step number 10 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.54D-02 DXMaxT set to 8.82D-01 Eigenvalues --- 0.00230 0.00230 0.00270 0.00461 0.00694 Eigenvalues --- 0.00731 0.00763 0.01364 0.01830 0.01972 Eigenvalues --- 0.02641 0.03953 0.03976 0.04129 0.04158 Eigenvalues --- 0.04384 0.04444 0.04890 0.05036 0.05299 Eigenvalues --- 0.05306 0.05653 0.05679 0.06639 0.06745 Eigenvalues --- 0.11002 0.11069 0.13603 0.14157 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16049 0.16887 Eigenvalues --- 0.17431 0.17576 0.19004 0.19730 0.21764 Eigenvalues --- 0.21977 0.22143 0.24996 0.24997 0.25000 Eigenvalues --- 0.25096 0.25286 0.26270 0.27216 0.27284 Eigenvalues --- 0.28137 0.29866 0.34198 0.34385 0.34458 Eigenvalues --- 0.34478 0.34511 0.34627 0.34782 0.35429 Eigenvalues --- 0.36253 0.37626 0.43929 0.43935 0.43947 Eigenvalues --- 0.43952 0.53495 0.68646 0.76628 0.92227 Eigenvalues --- 0.94348 1.027191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.22378 -0.06075 -0.14528 -0.04126 0.01669 DIIS coeff's: 0.00450 0.00416 0.00104 -0.00399 0.00110 Cosine: 0.980 > 0.500 Length: 0.850 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00381197 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88696 -0.00002 -0.00002 0.00007 0.00005 2.88701 R2 2.89937 -0.00010 -0.00041 -0.00021 -0.00062 2.89874 R3 2.76933 0.00005 0.00001 0.00005 0.00005 2.76939 R4 2.07396 0.00001 0.00004 0.00002 0.00007 2.07402 R5 3.49832 -0.00005 -0.00029 -0.00014 -0.00042 3.49790 R6 2.06402 0.00001 -0.00003 0.00004 0.00001 2.06403 R7 2.06734 0.00001 -0.00002 0.00004 0.00002 2.06736 R8 2.56818 -0.00019 -0.00003 0.00015 0.00012 2.56830 R9 2.28773 0.00002 -0.00001 -0.00001 -0.00002 2.28771 R10 1.92289 0.00001 -0.00002 0.00002 -0.00000 1.92289 R11 1.92620 0.00001 -0.00001 0.00001 0.00000 1.92620 R12 3.94615 0.00001 -0.00024 0.00023 -0.00001 3.94614 R13 1.84432 -0.00006 -0.00068 -0.00000 -0.00069 1.84364 R14 3.49832 -0.00004 -0.00029 -0.00013 -0.00042 3.49790 R15 2.88696 -0.00002 -0.00002 0.00007 0.00005 2.88701 R16 2.06402 0.00001 -0.00003 0.00004 0.00001 2.06403 R17 2.06734 0.00001 -0.00002 0.00004 0.00002 2.06736 R18 2.89937 -0.00010 -0.00041 -0.00021 -0.00062 2.89874 R19 2.76934 0.00005 0.00000 0.00005 0.00005 2.76939 R20 2.07396 0.00001 0.00004 0.00002 0.00006 2.07402 R21 2.56818 -0.00019 -0.00003 0.00015 0.00012 2.56830 R22 2.28773 0.00002 -0.00001 -0.00001 -0.00002 2.28771 R23 1.92289 0.00001 -0.00002 0.00002 -0.00000 1.92289 R24 1.92620 0.00001 -0.00001 0.00001 0.00000 1.92620 R25 1.84432 -0.00006 -0.00068 -0.00000 -0.00069 1.84364 A1 1.92222 -0.00002 0.00009 -0.00001 0.00008 1.92230 A2 1.92944 0.00000 -0.00004 0.00005 0.00000 1.92944 A3 1.90584 0.00000 -0.00023 -0.00007 -0.00030 1.90554 A4 1.97390 0.00003 0.00024 0.00028 0.00052 1.97441 A5 1.86689 -0.00000 0.00003 -0.00020 -0.00018 1.86671 A6 1.86259 -0.00001 -0.00011 -0.00006 -0.00017 1.86242 A7 1.90876 -0.00002 -0.00013 -0.00002 -0.00015 1.90860 A8 1.92103 -0.00001 -0.00018 -0.00005 -0.00024 1.92080 A9 1.93272 0.00001 0.00002 0.00007 0.00009 1.93281 A10 1.90815 0.00002 0.00006 0.00015 0.00021 1.90836 A11 1.91434 0.00000 0.00017 0.00002 0.00019 1.91453 A12 1.87854 -0.00001 0.00007 -0.00016 -0.00010 1.87844 A13 1.93263 0.00003 0.00005 0.00016 0.00020 1.93284 A14 2.21104 0.00000 0.00020 0.00001 0.00021 2.21125 A15 2.13927 -0.00004 -0.00023 -0.00018 -0.00041 2.13886 A16 1.92534 -0.00002 0.00003 -0.00022 -0.00018 1.92515 A17 1.92671 -0.00001 0.00003 -0.00006 -0.00003 1.92668 A18 1.87371 0.00000 0.00003 -0.00012 -0.00009 1.87362 A19 1.77927 -0.00001 -0.00038 0.00003 -0.00035 1.77892 A20 1.85598 -0.00005 -0.00025 -0.00008 -0.00033 1.85565 A21 1.77926 -0.00001 -0.00038 0.00005 -0.00033 1.77893 A22 1.90876 -0.00002 -0.00013 -0.00002 -0.00015 1.90860 A23 1.90815 0.00002 0.00006 0.00015 0.00021 1.90836 A24 1.91434 0.00000 0.00017 0.00002 0.00019 1.91453 A25 1.92103 -0.00001 -0.00018 -0.00004 -0.00022 1.92080 A26 1.93273 0.00001 0.00002 0.00006 0.00008 1.93281 A27 1.87854 -0.00001 0.00007 -0.00017 -0.00010 1.87844 A28 1.92222 -0.00002 0.00009 -0.00000 0.00009 1.92231 A29 1.92944 -0.00000 -0.00004 0.00004 -0.00001 1.92944 A30 1.90584 0.00000 -0.00023 -0.00008 -0.00030 1.90554 A31 1.97389 0.00003 0.00024 0.00028 0.00052 1.97441 A32 1.86689 -0.00000 0.00003 -0.00020 -0.00017 1.86672 A33 1.86259 -0.00001 -0.00011 -0.00006 -0.00017 1.86242 A34 1.93263 0.00003 0.00005 0.00016 0.00020 1.93284 A35 2.21104 0.00000 0.00020 0.00001 0.00021 2.21125 A36 2.13927 -0.00004 -0.00023 -0.00018 -0.00041 2.13886 A37 1.92534 -0.00002 0.00003 -0.00021 -0.00018 1.92515 A38 1.92671 -0.00001 0.00003 -0.00006 -0.00003 1.92668 A39 1.87371 0.00000 0.00003 -0.00012 -0.00009 1.87362 A40 1.85598 -0.00005 -0.00025 -0.00008 -0.00033 1.85565 D1 3.12579 -0.00001 0.00129 0.00006 0.00135 3.12714 D2 1.02921 -0.00002 0.00141 -0.00008 0.00133 1.03054 D3 -1.04581 -0.00001 0.00143 0.00012 0.00154 -1.04426 D4 -0.96340 0.00002 0.00164 0.00044 0.00208 -0.96132 D5 -3.05999 0.00001 0.00176 0.00030 0.00206 -3.05793 D6 1.14818 0.00001 0.00177 0.00050 0.00227 1.15046 D7 1.08068 0.00001 0.00134 0.00035 0.00169 1.08237 D8 -1.01590 -0.00000 0.00146 0.00022 0.00167 -1.01423 D9 -3.09092 0.00001 0.00147 0.00041 0.00189 -3.08903 D10 -3.09838 -0.00003 -0.00057 -0.00321 -0.00378 -3.10216 D11 0.06655 -0.00002 -0.00118 -0.00272 -0.00390 0.06264 D12 1.01626 -0.00004 -0.00076 -0.00346 -0.00423 1.01203 D13 -2.10200 -0.00002 -0.00137 -0.00298 -0.00435 -2.10635 D14 -1.02922 -0.00004 -0.00078 -0.00342 -0.00419 -1.03341 D15 2.13571 -0.00003 -0.00139 -0.00293 -0.00432 2.13139 D16 3.10764 0.00001 -0.00022 0.00041 0.00019 3.10783 D17 -1.10755 -0.00000 -0.00014 0.00010 -0.00005 -1.10760 D18 -1.01095 0.00001 0.00005 0.00064 0.00069 -1.01026 D19 1.05705 -0.00001 0.00012 0.00032 0.00044 1.05749 D20 1.03705 0.00001 0.00014 0.00051 0.00065 1.03770 D21 3.10505 -0.00000 0.00022 0.00019 0.00041 3.10546 D22 -2.81873 0.00001 0.00167 0.00074 0.00240 -2.81633 D23 -0.71427 -0.00000 0.00140 0.00075 0.00215 -0.71212 D24 1.34174 0.00001 0.00162 0.00065 0.00227 1.34401 D25 -3.11403 -0.00001 -0.00040 -0.00015 -0.00056 -3.11458 D26 0.00536 -0.00002 0.00018 -0.00061 -0.00043 0.00493 D27 1.48059 -0.00000 0.00068 0.00004 0.00072 1.48131 D28 -2.81854 0.00001 0.00171 0.00024 0.00195 -2.81659 D29 -0.71409 -0.00000 0.00144 0.00027 0.00171 -0.71238 D30 1.34193 0.00001 0.00166 0.00017 0.00183 1.34375 D31 3.12582 -0.00001 0.00130 0.00001 0.00131 3.12712 D32 -0.96338 0.00002 0.00164 0.00039 0.00204 -0.96135 D33 1.08070 0.00001 0.00134 0.00030 0.00164 1.08235 D34 1.02924 -0.00002 0.00141 -0.00013 0.00128 1.03052 D35 -3.05996 0.00001 0.00176 0.00025 0.00201 -3.05795 D36 -1.01588 -0.00000 0.00146 0.00016 0.00162 -1.01426 D37 -1.04578 -0.00001 0.00143 0.00006 0.00149 -1.04428 D38 1.14821 0.00001 0.00178 0.00045 0.00222 1.15043 D39 -3.09089 0.00000 0.00148 0.00036 0.00183 -3.08906 D40 -3.09831 -0.00003 -0.00057 -0.00325 -0.00382 -3.10213 D41 0.06659 -0.00002 -0.00118 -0.00270 -0.00388 0.06272 D42 1.01633 -0.00004 -0.00076 -0.00350 -0.00426 1.01207 D43 -2.10195 -0.00002 -0.00137 -0.00295 -0.00432 -2.10627 D44 -1.02915 -0.00004 -0.00077 -0.00346 -0.00423 -1.03338 D45 2.13576 -0.00003 -0.00139 -0.00291 -0.00429 2.13147 D46 3.10765 0.00001 -0.00022 0.00038 0.00017 3.10781 D47 -1.10754 -0.00000 -0.00014 0.00007 -0.00008 -1.10761 D48 -1.01094 0.00001 0.00005 0.00061 0.00066 -1.01028 D49 1.05706 -0.00001 0.00012 0.00030 0.00042 1.05748 D50 1.03706 0.00001 0.00014 0.00049 0.00063 1.03769 D51 3.10506 -0.00000 0.00022 0.00017 0.00039 3.10545 D52 -3.11403 -0.00001 -0.00040 -0.00012 -0.00052 -3.11456 D53 0.00538 -0.00002 0.00018 -0.00064 -0.00046 0.00492 Item Value Threshold Converged? Maximum Force 0.000186 0.002500 YES RMS Force 0.000034 0.001667 YES Maximum Displacement 0.012394 0.010000 NO RMS Displacement 0.003812 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527742 0.000000 3 C 1.533950 2.510135 0.000000 4 N 1.465498 2.460369 2.503293 0.000000 5 S 2.763086 1.851008 4.156811 3.039985 0.000000 6 O 2.382622 3.711369 1.359084 2.885875 5.144654 7 O 2.457212 2.822693 1.210602 3.481283 4.655698 8 S 4.428395 3.063363 5.534708 5.008155 2.088209 9 C 4.869525 3.756888 5.865722 5.755844 3.063377 10 C 6.091309 4.869715 6.878227 7.086259 4.428462 11 C 6.878147 5.865882 7.561337 7.984120 5.534770 12 N 7.086242 5.756006 7.984217 7.904626 5.008126 13 O 8.020037 6.937714 8.578871 9.170879 6.715654 14 O 6.802705 6.017027 7.511143 7.906121 5.658005 15 H 1.097526 2.154126 2.130601 2.068116 2.946924 16 H 2.161328 1.092238 2.741111 3.403253 2.440979 17 H 2.171331 1.094000 2.758594 2.772524 2.447028 18 H 2.053768 3.351302 2.707531 1.017552 3.947560 19 H 2.056113 2.700526 2.729579 1.019303 3.409822 20 H 3.218244 4.389193 1.882587 3.765286 5.963432 21 H 4.187978 3.263103 5.060398 5.248727 3.006898 22 H 5.341965 4.406778 6.479987 6.082598 3.364041 23 H 5.951385 4.659814 6.538667 7.036440 4.595125 24 H 7.910392 6.554794 8.701559 8.791275 5.950829 25 H 7.467506 6.224693 8.488309 8.197360 5.228618 26 H 8.572256 7.600881 9.091136 9.758092 7.403979 6 7 8 9 10 6 O 0.000000 7 O 2.254557 0.000000 8 S 6.715571 5.657961 0.000000 9 C 6.937473 6.016947 1.851010 0.000000 10 C 8.020014 6.802906 2.763088 1.527741 0.000000 11 C 8.578736 7.511289 4.156814 2.510138 1.533949 12 N 9.170871 7.906369 3.039997 2.460364 1.465498 13 O 9.636720 8.383139 5.144654 3.711370 2.382621 14 O 8.382835 7.605633 4.655707 2.822701 2.457211 15 H 2.608723 3.125868 4.594948 4.659456 5.951169 16 H 3.987581 2.779172 3.006764 3.263079 4.188152 17 H 4.026073 2.759705 3.364182 4.406943 5.342373 18 H 2.574601 3.818082 5.950828 6.554560 7.910327 19 H 3.215083 3.463749 5.228730 6.224641 7.467672 20 H 0.975611 2.286105 7.403899 7.600657 8.572274 21 H 6.072956 5.236116 2.440979 1.092238 2.161333 22 H 7.434822 6.789553 2.447030 1.093999 2.171326 23 H 7.749187 6.280867 2.946911 2.154125 1.097525 24 H 9.912952 8.517535 3.947561 3.351299 2.053770 25 H 9.609619 8.534426 3.409854 2.700526 2.056113 26 H 10.069580 8.926996 5.963433 4.389196 3.218244 11 12 13 14 15 11 C 0.000000 12 N 2.503289 0.000000 13 O 1.359084 2.885888 0.000000 14 O 1.210602 3.481254 2.254557 0.000000 15 H 6.538361 7.036190 7.748963 6.280452 0.000000 16 H 5.060587 5.248862 6.073215 5.236260 2.474663 17 H 6.480350 6.083020 7.435295 6.789803 3.068958 18 H 8.701355 8.791194 9.912856 8.517161 2.355966 19 H 8.488365 8.197535 9.609803 8.534318 2.930617 20 H 9.091043 9.758143 10.069639 8.926727 3.497773 21 H 2.741112 3.403254 3.987576 2.779192 3.871388 22 H 2.758603 2.772501 4.026086 2.759705 4.976850 23 H 2.130604 2.068118 2.608711 3.125892 5.952598 24 H 2.707535 1.017552 2.574624 3.818063 7.882971 25 H 2.729566 1.019303 3.215094 3.463692 7.315812 26 H 1.882588 3.765285 0.975611 2.286105 8.203783 16 17 18 19 20 16 H 0.000000 17 H 1.764508 0.000000 18 H 4.184220 3.703574 0.000000 19 H 3.707900 2.591066 1.641039 0.000000 20 H 4.544167 4.570632 3.461766 3.938077 0.000000 21 H 2.603982 4.060166 5.966267 5.798263 6.705607 22 H 4.060031 5.153241 6.815087 6.648709 8.170800 23 H 3.871703 4.977428 7.883159 7.316211 8.204047 24 H 5.966474 6.815599 9.683643 9.049810 10.441317 25 H 5.798316 6.649012 9.049538 8.561908 10.260526 26 H 6.705868 8.171245 10.441149 10.260649 10.484967 21 22 23 24 25 21 H 0.000000 22 H 1.764507 0.000000 23 H 2.474678 3.068955 0.000000 24 H 4.184224 3.703558 2.355964 0.000000 25 H 3.707896 2.591045 2.930617 1.641040 0.000000 26 H 4.544167 4.570644 3.497772 3.461775 3.938067 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.021357 0.125722 -0.383663 2 6 0 1.825367 -0.342396 0.443664 3 6 0 3.764376 1.248949 0.350696 4 7 0 3.884998 -1.007591 -0.726313 5 16 0 0.930932 -1.678948 -0.472767 6 8 0 4.801910 1.708864 -0.397042 7 8 0 3.514231 1.681402 1.453406 8 16 0 -0.930918 -1.678896 0.472816 9 6 0 -1.825261 -0.342227 -0.443537 10 6 0 -3.021430 0.125672 0.383654 11 6 0 -3.764366 1.249009 -0.350620 12 7 0 -3.885084 -1.007752 0.725906 13 8 0 -4.802039 1.708750 0.397032 14 8 0 -3.514079 1.681647 -1.453225 15 1 0 2.661688 0.546237 -1.331486 16 1 0 1.143822 0.492220 0.622260 17 1 0 2.151492 -0.718110 1.417992 18 1 0 4.662908 -0.696718 -1.303918 19 1 0 4.279374 -1.421451 0.117587 20 1 0 5.240655 2.397452 0.136968 21 1 0 -1.143727 0.492456 -0.621861 22 1 0 -2.151191 -0.717784 -1.417991 23 1 0 -2.661961 0.546010 1.331631 24 1 0 -4.663111 -0.697038 1.303437 25 1 0 -4.279288 -1.421449 -0.118154 26 1 0 -5.240735 2.397404 -0.136932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8763716 0.1991958 0.1764409 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1116.4634895556 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -1442.64494831 A.U. after 16 cycles Convg = 0.5551D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000276201 RMS 0.000048255 Step number 11 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.72D-02 DXMaxT set to 8.82D-01 Eigenvalues --- 0.00230 0.00230 0.00257 0.00343 0.00565 Eigenvalues --- 0.00731 0.00760 0.01364 0.01868 0.01971 Eigenvalues --- 0.02626 0.03937 0.03976 0.04091 0.04160 Eigenvalues --- 0.04434 0.04440 0.04891 0.05049 0.05301 Eigenvalues --- 0.05368 0.05654 0.05666 0.06638 0.06743 Eigenvalues --- 0.11000 0.11109 0.13603 0.14244 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16909 Eigenvalues --- 0.17434 0.17586 0.19012 0.19777 0.21470 Eigenvalues --- 0.21976 0.22097 0.24996 0.25000 0.25001 Eigenvalues --- 0.25286 0.25438 0.26477 0.27251 0.27284 Eigenvalues --- 0.28853 0.30283 0.34179 0.34386 0.34476 Eigenvalues --- 0.34481 0.34597 0.34627 0.34987 0.35429 Eigenvalues --- 0.37349 0.37626 0.43929 0.43944 0.43952 Eigenvalues --- 0.43969 0.53516 0.76628 0.85253 0.92227 Eigenvalues --- 0.94348 1.051631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.01657 0.42150 -0.44649 -0.01950 0.02055 DIIS coeff's: 0.01180 -0.00638 0.00193 -0.00193 0.00235 DIIS coeff's: -0.00040 Cosine: 0.983 > 0.500 Length: 0.796 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00220261 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88701 -0.00000 0.00008 -0.00003 0.00005 2.88706 R2 2.89874 0.00004 -0.00035 -0.00014 -0.00049 2.89826 R3 2.76939 0.00003 0.00011 -0.00002 0.00009 2.76948 R4 2.07402 0.00001 0.00005 0.00004 0.00009 2.07411 R5 3.49790 0.00003 -0.00022 -0.00010 -0.00032 3.49758 R6 2.06403 0.00000 -0.00001 0.00001 0.00001 2.06404 R7 2.06736 0.00001 -0.00001 0.00004 0.00003 2.06739 R8 2.56830 -0.00018 -0.00009 0.00006 -0.00002 2.56827 R9 2.28771 0.00005 0.00005 -0.00004 0.00001 2.28771 R10 1.92289 0.00001 -0.00001 0.00002 0.00001 1.92291 R11 1.92620 0.00001 0.00000 0.00001 0.00001 1.92622 R12 3.94614 0.00007 -0.00006 0.00017 0.00011 3.94626 R13 1.84364 0.00028 -0.00040 -0.00003 -0.00043 1.84321 R14 3.49790 0.00003 -0.00022 -0.00010 -0.00032 3.49758 R15 2.88701 -0.00000 0.00008 -0.00003 0.00005 2.88706 R16 2.06403 0.00000 -0.00001 0.00002 0.00001 2.06404 R17 2.06736 0.00001 -0.00001 0.00004 0.00003 2.06739 R18 2.89874 0.00004 -0.00035 -0.00014 -0.00049 2.89826 R19 2.76939 0.00003 0.00011 -0.00002 0.00009 2.76948 R20 2.07402 0.00001 0.00005 0.00004 0.00009 2.07411 R21 2.56830 -0.00018 -0.00009 0.00006 -0.00002 2.56827 R22 2.28771 0.00005 0.00005 -0.00004 0.00001 2.28771 R23 1.92289 0.00001 -0.00001 0.00002 0.00001 1.92291 R24 1.92620 0.00001 0.00000 0.00001 0.00001 1.92622 R25 1.84364 0.00028 -0.00040 -0.00003 -0.00043 1.84321 A1 1.92230 -0.00002 0.00016 -0.00016 -0.00000 1.92230 A2 1.92944 0.00000 -0.00006 0.00007 0.00001 1.92945 A3 1.90554 0.00000 -0.00015 -0.00014 -0.00029 1.90525 A4 1.97441 0.00001 0.00019 0.00035 0.00054 1.97495 A5 1.86671 -0.00000 0.00006 -0.00020 -0.00014 1.86658 A6 1.86242 0.00000 -0.00022 0.00006 -0.00016 1.86226 A7 1.90860 0.00002 -0.00007 -0.00001 -0.00008 1.90852 A8 1.92080 0.00002 -0.00015 0.00001 -0.00014 1.92065 A9 1.93281 -0.00001 0.00004 -0.00002 0.00002 1.93283 A10 1.90836 -0.00001 0.00011 0.00011 0.00022 1.90858 A11 1.91453 -0.00000 0.00018 -0.00005 0.00013 1.91466 A12 1.87844 -0.00000 -0.00011 -0.00004 -0.00015 1.87829 A13 1.93284 0.00002 0.00020 0.00003 0.00024 1.93307 A14 2.21125 -0.00005 0.00012 0.00000 0.00012 2.21136 A15 2.13886 0.00004 -0.00030 -0.00002 -0.00033 2.13853 A16 1.92515 -0.00000 -0.00011 -0.00012 -0.00022 1.92493 A17 1.92668 -0.00001 -0.00006 -0.00007 -0.00013 1.92655 A18 1.87362 -0.00000 -0.00005 -0.00014 -0.00019 1.87343 A19 1.77892 0.00007 -0.00016 0.00002 -0.00013 1.77879 A20 1.85565 0.00000 -0.00027 -0.00013 -0.00040 1.85524 A21 1.77893 0.00007 -0.00016 0.00002 -0.00015 1.77879 A22 1.90860 0.00002 -0.00007 -0.00001 -0.00008 1.90853 A23 1.90836 -0.00001 0.00011 0.00011 0.00022 1.90858 A24 1.91453 -0.00000 0.00018 -0.00005 0.00013 1.91466 A25 1.92080 0.00001 -0.00015 0.00000 -0.00015 1.92065 A26 1.93281 -0.00001 0.00004 -0.00002 0.00003 1.93283 A27 1.87844 -0.00000 -0.00011 -0.00004 -0.00015 1.87829 A28 1.92231 -0.00002 0.00016 -0.00016 -0.00001 1.92230 A29 1.92944 0.00000 -0.00006 0.00007 0.00002 1.92945 A30 1.90554 0.00000 -0.00015 -0.00013 -0.00029 1.90525 A31 1.97441 0.00001 0.00019 0.00035 0.00054 1.97495 A32 1.86672 -0.00000 0.00006 -0.00020 -0.00014 1.86658 A33 1.86242 -0.00000 -0.00022 0.00006 -0.00016 1.86226 A34 1.93284 0.00002 0.00020 0.00003 0.00024 1.93307 A35 2.21125 -0.00005 0.00012 0.00000 0.00012 2.21136 A36 2.13886 0.00004 -0.00030 -0.00002 -0.00033 2.13853 A37 1.92515 -0.00000 -0.00011 -0.00012 -0.00023 1.92493 A38 1.92668 -0.00001 -0.00006 -0.00007 -0.00013 1.92656 A39 1.87362 -0.00000 -0.00005 -0.00014 -0.00019 1.87344 A40 1.85565 0.00000 -0.00027 -0.00013 -0.00040 1.85524 D1 3.12714 -0.00001 0.00076 -0.00092 -0.00016 3.12698 D2 1.03054 -0.00001 0.00076 -0.00105 -0.00030 1.03024 D3 -1.04426 -0.00001 0.00096 -0.00100 -0.00004 -1.04430 D4 -0.96132 -0.00000 0.00108 -0.00054 0.00054 -0.96079 D5 -3.05793 -0.00001 0.00108 -0.00067 0.00040 -3.05752 D6 1.15046 -0.00000 0.00128 -0.00062 0.00066 1.15112 D7 1.08237 0.00000 0.00068 -0.00051 0.00017 1.08255 D8 -1.01423 -0.00001 0.00068 -0.00064 0.00004 -1.01419 D9 -3.08903 -0.00000 0.00089 -0.00059 0.00030 -3.08873 D10 -3.10216 -0.00002 -0.00086 -0.00341 -0.00428 -3.10643 D11 0.06264 -0.00004 -0.00154 -0.00406 -0.00561 0.05704 D12 1.01203 -0.00002 -0.00105 -0.00364 -0.00468 1.00735 D13 -2.10635 -0.00003 -0.00173 -0.00428 -0.00601 -2.11236 D14 -1.03341 -0.00003 -0.00092 -0.00378 -0.00470 -1.03811 D15 2.13139 -0.00004 -0.00160 -0.00443 -0.00603 2.12536 D16 3.10783 0.00001 -0.00003 0.00038 0.00035 3.10818 D17 -1.10760 -0.00000 -0.00019 0.00009 -0.00010 -1.10770 D18 -1.01026 0.00000 0.00027 0.00048 0.00076 -1.00951 D19 1.05749 -0.00001 0.00011 0.00019 0.00031 1.05780 D20 1.03770 0.00001 0.00032 0.00047 0.00079 1.03849 D21 3.10546 -0.00001 0.00015 0.00018 0.00034 3.10580 D22 -2.81633 -0.00002 -0.00049 0.00011 -0.00038 -2.81671 D23 -0.71212 0.00000 -0.00065 0.00018 -0.00047 -0.71259 D24 1.34401 -0.00001 -0.00061 0.00017 -0.00044 1.34357 D25 -3.11458 -0.00002 -0.00051 -0.00078 -0.00129 -3.11587 D26 0.00493 -0.00001 0.00015 -0.00016 -0.00002 0.00491 D27 1.48131 -0.00001 0.00021 0.00002 0.00023 1.48155 D28 -2.81659 -0.00002 -0.00037 0.00031 -0.00006 -2.81665 D29 -0.71238 0.00000 -0.00053 0.00038 -0.00016 -0.71253 D30 1.34375 -0.00001 -0.00050 0.00037 -0.00013 1.34363 D31 3.12712 -0.00001 0.00077 -0.00090 -0.00013 3.12699 D32 -0.96135 -0.00000 0.00109 -0.00052 0.00057 -0.96078 D33 1.08235 0.00000 0.00070 -0.00048 0.00021 1.08256 D34 1.03052 -0.00001 0.00077 -0.00103 -0.00026 1.03026 D35 -3.05795 -0.00001 0.00109 -0.00065 0.00044 -3.05751 D36 -1.01426 -0.00000 0.00069 -0.00061 0.00008 -1.01418 D37 -1.04428 -0.00001 0.00098 -0.00097 0.00000 -1.04428 D38 1.15043 -0.00000 0.00129 -0.00059 0.00070 1.15113 D39 -3.08906 -0.00000 0.00090 -0.00056 0.00034 -3.08872 D40 -3.10213 -0.00002 -0.00085 -0.00340 -0.00425 -3.10638 D41 0.06272 -0.00004 -0.00155 -0.00406 -0.00561 0.05710 D42 1.01207 -0.00002 -0.00103 -0.00363 -0.00466 1.00741 D43 -2.10627 -0.00004 -0.00174 -0.00429 -0.00602 -2.11229 D44 -1.03338 -0.00003 -0.00091 -0.00377 -0.00468 -1.03806 D45 2.13147 -0.00004 -0.00161 -0.00443 -0.00604 2.12543 D46 3.10781 0.00001 -0.00002 0.00039 0.00037 3.10819 D47 -1.10761 -0.00000 -0.00019 0.00011 -0.00008 -1.10769 D48 -1.01028 0.00000 0.00028 0.00049 0.00077 -1.00951 D49 1.05748 -0.00001 0.00012 0.00020 0.00032 1.05780 D50 1.03769 0.00001 0.00032 0.00048 0.00080 1.03849 D51 3.10545 -0.00001 0.00016 0.00019 0.00035 3.10580 D52 -3.11456 -0.00002 -0.00052 -0.00078 -0.00130 -3.11586 D53 0.00492 -0.00001 0.00016 -0.00016 -0.00000 0.00492 Item Value Threshold Converged? Maximum Force 0.000276 0.002500 YES RMS Force 0.000048 0.001667 YES Maximum Displacement 0.010377 0.010000 NO RMS Displacement 0.002202 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527767 0.000000 3 C 1.533692 2.509941 0.000000 4 N 1.465546 2.460437 2.503561 0.000000 5 S 2.762886 1.850841 4.156373 3.039487 0.000000 6 O 2.382589 3.711404 1.359072 2.884142 5.144501 7 O 2.457049 2.822409 1.210606 3.483533 4.655262 8 S 4.428278 3.063123 5.534309 5.007753 2.088268 9 C 4.869484 3.756604 5.865410 5.755420 3.063120 10 C 6.091286 4.869445 6.877955 7.085913 4.428264 11 C 6.877980 5.865384 7.560925 7.983616 5.534298 12 N 7.085915 5.755385 7.983589 7.903927 5.007758 13 O 8.022190 6.939411 8.581603 9.172236 6.715998 14 O 6.799903 6.014164 7.507223 7.903606 5.656748 15 H 1.097572 2.153969 2.130307 2.068071 2.946598 16 H 2.161249 1.092241 2.740710 3.403243 2.441002 17 H 2.171382 1.094017 2.758495 2.772919 2.446992 18 H 2.053662 3.351280 2.707475 1.017558 3.947256 19 H 2.056073 2.700539 2.730042 1.019311 3.409177 20 H 3.217770 4.388610 1.882142 3.764340 5.962744 21 H 4.188202 3.263074 5.060313 5.248633 3.006838 22 H 5.341918 4.406501 6.479651 6.082080 3.363776 23 H 5.951003 4.659249 6.538040 7.035872 4.594739 24 H 7.910110 6.554278 8.700982 8.790690 5.950576 25 H 7.467227 6.224063 8.487756 8.196588 5.228129 26 H 8.573065 7.601286 9.092317 9.758255 7.403461 6 7 8 9 10 6 O 0.000000 7 O 2.254348 0.000000 8 S 6.716023 5.656742 0.000000 9 C 6.939483 6.014133 1.850841 0.000000 10 C 8.022218 6.799808 2.762886 1.527767 0.000000 11 C 8.581674 7.507136 4.156372 2.509940 1.533691 12 N 9.172255 7.903513 3.039483 2.460438 1.465546 13 O 9.642764 8.382558 5.144500 3.711402 2.382587 14 O 8.382728 7.597179 4.655263 2.822410 2.457049 15 H 2.610689 3.123979 4.594771 4.659320 5.951046 16 H 3.988592 2.776805 3.006866 3.263080 4.188166 17 H 4.024959 2.761175 3.363747 4.406467 5.341835 18 H 2.572307 3.819828 5.950578 6.554328 7.910125 19 H 3.212185 3.467679 5.228108 6.224075 7.467194 20 H 0.975384 2.285334 7.403480 7.601340 8.573069 21 H 6.075681 5.232885 2.441002 1.092241 2.161248 22 H 7.436966 6.786728 2.446991 1.094017 2.171383 23 H 7.750808 6.277474 2.946606 2.153971 1.097572 24 H 9.914443 8.514599 3.947254 3.351281 2.053663 25 H 9.611242 8.531610 3.409168 2.700539 2.056074 26 H 10.074476 8.924381 5.962743 4.388609 3.217768 11 12 13 14 15 11 C 0.000000 12 N 2.503555 0.000000 13 O 1.359072 2.884162 0.000000 14 O 1.210607 3.483506 2.254349 0.000000 15 H 6.538109 7.035920 7.750831 6.277610 0.000000 16 H 5.060284 5.248605 6.075601 5.232915 2.474319 17 H 6.479584 6.081991 7.436845 6.786724 3.068886 18 H 8.701032 8.790708 9.914445 8.514721 2.356004 19 H 8.487752 8.196552 9.611185 8.531675 2.930555 20 H 9.092361 9.758250 10.074439 8.924529 3.498478 21 H 2.740716 3.403243 3.988579 2.776839 3.871444 22 H 2.758488 2.772925 4.024967 2.761144 4.976712 23 H 2.130309 2.068072 2.610665 3.124000 5.952086 24 H 2.707470 1.017558 2.572330 3.819803 7.882672 25 H 2.730036 1.019311 3.212221 3.467634 7.315644 26 H 1.882142 3.764347 0.975384 2.285334 8.204327 16 17 18 19 20 16 H 0.000000 17 H 1.764429 0.000000 18 H 4.184065 3.703759 0.000000 19 H 3.707932 2.591448 1.640937 0.000000 20 H 4.544030 4.569287 3.460590 3.936467 0.000000 21 H 2.604101 4.059974 5.966313 5.798101 6.706821 22 H 4.060002 5.152835 6.814832 6.648040 8.171627 23 H 3.871382 4.976597 7.882637 7.315565 8.204281 24 H 5.966269 6.814723 9.683215 9.049008 10.441486 25 H 5.798089 6.647975 9.049066 8.560800 10.260884 26 H 6.706758 8.171527 10.441515 10.260852 10.488459 21 22 23 24 25 21 H 0.000000 22 H 1.764429 0.000000 23 H 2.474316 3.068887 0.000000 24 H 4.184065 3.703765 2.356004 0.000000 25 H 3.707935 2.591455 2.930556 1.640938 0.000000 26 H 4.544026 4.569288 3.498464 3.460598 3.936484 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.021417 0.125661 0.383457 2 6 0 -1.825144 -0.342201 -0.443651 3 6 0 -3.764153 1.248840 -0.350725 4 7 0 -3.884632 -1.007948 0.726406 5 16 0 -0.930919 -1.678602 0.472867 6 8 0 -4.805266 1.705058 0.394276 7 8 0 -3.510459 1.685330 -1.451035 8 16 0 0.930919 -1.678609 -0.472873 9 6 0 1.825161 -0.342238 0.443672 10 6 0 3.021398 0.125677 -0.383459 11 6 0 3.764160 1.248815 0.350755 12 7 0 3.884609 -1.007907 -0.726504 13 8 0 4.805200 1.705124 -0.394292 14 8 0 3.510550 1.685198 1.451128 15 1 0 -2.661709 0.546237 1.331291 16 1 0 -1.143833 0.492659 -0.622024 17 1 0 -2.150953 -0.717741 -1.418172 18 1 0 -4.662825 -0.696953 1.303573 19 1 0 -4.278784 -1.422092 -0.117468 20 1 0 -5.242392 2.394548 -0.139482 21 1 0 1.143848 0.492606 0.622107 22 1 0 2.151011 -0.717817 1.418164 23 1 0 2.661651 0.546302 -1.331257 24 1 0 4.662776 -0.696875 -1.303686 25 1 0 4.278796 -1.422095 0.117333 26 1 0 5.242356 2.394575 0.139493 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8769035 0.1992117 0.1764431 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1116.5281758746 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -1442.64494985 A.U. after 16 cycles Convg = 0.5565D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000487110 RMS 0.000075555 Step number 12 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 1.86D-02 DXMaxT set to 8.82D-01 Eigenvalues --- 0.00089 0.00230 0.00231 0.00305 0.00524 Eigenvalues --- 0.00731 0.00757 0.01364 0.01869 0.01971 Eigenvalues --- 0.03107 0.03927 0.03976 0.04090 0.04163 Eigenvalues --- 0.04413 0.04437 0.04891 0.05059 0.05304 Eigenvalues --- 0.05420 0.05655 0.05692 0.06637 0.06778 Eigenvalues --- 0.10999 0.11115 0.13603 0.14211 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16094 0.16964 Eigenvalues --- 0.17435 0.17629 0.19020 0.19734 0.21445 Eigenvalues --- 0.21976 0.22139 0.24997 0.25000 0.25007 Eigenvalues --- 0.25286 0.25581 0.26541 0.27284 0.27313 Eigenvalues --- 0.28539 0.31039 0.34304 0.34386 0.34476 Eigenvalues --- 0.34481 0.34627 0.34656 0.35253 0.35429 Eigenvalues --- 0.37626 0.40108 0.43929 0.43943 0.43953 Eigenvalues --- 0.43991 0.52504 0.76628 0.92227 0.94348 Eigenvalues --- 0.96536 1.257941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 2.56248 -0.79207 -0.74559 -0.17411 0.11403 DIIS coeff's: 0.05026 -0.00142 -0.00944 -0.00752 -0.00663 DIIS coeff's: 0.01067 -0.00066 Cosine: 0.981 > 0.500 Length: 1.029 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00854198 RMS(Int)= 0.00007527 Iteration 2 RMS(Cart)= 0.00008220 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88706 0.00002 0.00016 0.00006 0.00022 2.88728 R2 2.89826 0.00015 -0.00101 -0.00005 -0.00106 2.89720 R3 2.76948 0.00001 0.00020 -0.00008 0.00013 2.76961 R4 2.07411 0.00000 0.00016 0.00013 0.00029 2.07440 R5 3.49758 0.00007 -0.00066 -0.00011 -0.00077 3.49682 R6 2.06404 -0.00000 0.00004 -0.00006 -0.00002 2.06402 R7 2.06739 0.00001 0.00008 0.00005 0.00013 2.06752 R8 2.56827 -0.00015 0.00004 0.00009 0.00013 2.56840 R9 2.28771 0.00007 -0.00002 -0.00002 -0.00004 2.28767 R10 1.92291 0.00001 0.00003 -0.00000 0.00003 1.92293 R11 1.92622 0.00001 0.00003 0.00001 0.00004 1.92626 R12 3.94626 0.00007 0.00040 0.00014 0.00053 3.94679 R13 1.84321 0.00049 -0.00079 -0.00008 -0.00087 1.84234 R14 3.49758 0.00007 -0.00066 -0.00010 -0.00077 3.49682 R15 2.88706 0.00002 0.00017 0.00006 0.00022 2.88728 R16 2.06404 -0.00000 0.00004 -0.00006 -0.00002 2.06402 R17 2.06739 0.00001 0.00008 0.00005 0.00013 2.06752 R18 2.89826 0.00015 -0.00101 -0.00005 -0.00106 2.89720 R19 2.76948 0.00001 0.00020 -0.00008 0.00013 2.76961 R20 2.07411 0.00000 0.00016 0.00013 0.00029 2.07440 R21 2.56827 -0.00014 0.00004 0.00009 0.00013 2.56840 R22 2.28771 0.00007 -0.00002 -0.00002 -0.00004 2.28767 R23 1.92291 0.00001 0.00003 -0.00000 0.00003 1.92293 R24 1.92622 0.00001 0.00003 0.00001 0.00004 1.92626 R25 1.84321 0.00049 -0.00079 -0.00008 -0.00087 1.84234 A1 1.92230 -0.00002 0.00011 -0.00021 -0.00010 1.92220 A2 1.92945 0.00000 -0.00004 0.00011 0.00007 1.92952 A3 1.90525 0.00001 -0.00056 -0.00034 -0.00090 1.90435 A4 1.97495 0.00002 0.00114 0.00096 0.00209 1.97704 A5 1.86658 -0.00001 -0.00034 -0.00049 -0.00082 1.86575 A6 1.86226 0.00000 -0.00039 -0.00009 -0.00048 1.86177 A7 1.90852 0.00004 -0.00024 0.00009 -0.00016 1.90837 A8 1.92065 0.00002 -0.00024 -0.00007 -0.00031 1.92034 A9 1.93283 -0.00002 0.00011 -0.00005 0.00005 1.93289 A10 1.90858 -0.00003 0.00047 0.00019 0.00066 1.90924 A11 1.91466 -0.00002 0.00036 -0.00016 0.00020 1.91487 A12 1.87829 0.00000 -0.00045 0.00001 -0.00044 1.87785 A13 1.93307 -0.00000 0.00061 0.00005 0.00067 1.93374 A14 2.21136 -0.00009 0.00026 0.00003 0.00029 2.21165 A15 2.13853 0.00010 -0.00083 -0.00006 -0.00089 2.13764 A16 1.92493 0.00001 -0.00055 -0.00011 -0.00066 1.92427 A17 1.92655 -0.00001 -0.00026 -0.00015 -0.00041 1.92614 A18 1.87343 -0.00001 -0.00039 -0.00026 -0.00065 1.87278 A19 1.77879 0.00009 -0.00026 0.00007 -0.00018 1.77860 A20 1.85524 0.00007 -0.00083 -0.00024 -0.00107 1.85417 A21 1.77879 0.00009 -0.00026 0.00008 -0.00019 1.77860 A22 1.90853 0.00004 -0.00024 0.00009 -0.00016 1.90837 A23 1.90858 -0.00003 0.00047 0.00019 0.00066 1.90924 A24 1.91466 -0.00002 0.00036 -0.00016 0.00020 1.91487 A25 1.92065 0.00002 -0.00025 -0.00007 -0.00031 1.92034 A26 1.93283 -0.00002 0.00011 -0.00006 0.00005 1.93289 A27 1.87829 0.00000 -0.00045 0.00001 -0.00044 1.87785 A28 1.92230 -0.00001 0.00011 -0.00021 -0.00010 1.92220 A29 1.92945 -0.00000 -0.00004 0.00011 0.00007 1.92952 A30 1.90525 0.00001 -0.00056 -0.00034 -0.00090 1.90435 A31 1.97495 0.00002 0.00114 0.00095 0.00209 1.97704 A32 1.86658 -0.00001 -0.00034 -0.00048 -0.00082 1.86576 A33 1.86226 0.00000 -0.00039 -0.00009 -0.00048 1.86177 A34 1.93307 -0.00000 0.00061 0.00006 0.00067 1.93374 A35 2.21136 -0.00009 0.00026 0.00003 0.00029 2.21165 A36 2.13853 0.00010 -0.00083 -0.00006 -0.00089 2.13764 A37 1.92493 0.00001 -0.00055 -0.00011 -0.00066 1.92427 A38 1.92656 -0.00001 -0.00026 -0.00015 -0.00041 1.92614 A39 1.87344 -0.00001 -0.00039 -0.00026 -0.00065 1.87279 A40 1.85524 0.00007 -0.00083 -0.00024 -0.00107 1.85417 D1 3.12698 -0.00002 0.00022 -0.00187 -0.00165 3.12533 D2 1.03024 -0.00002 -0.00007 -0.00211 -0.00217 1.02807 D3 -1.04430 -0.00002 0.00058 -0.00204 -0.00146 -1.04576 D4 -0.96079 -0.00000 0.00173 -0.00070 0.00103 -0.95976 D5 -3.05752 -0.00001 0.00145 -0.00095 0.00050 -3.05702 D6 1.15112 -0.00001 0.00209 -0.00088 0.00121 1.15233 D7 1.08255 0.00000 0.00089 -0.00096 -0.00006 1.08249 D8 -1.01419 0.00000 0.00061 -0.00120 -0.00059 -1.01477 D9 -3.08873 -0.00000 0.00126 -0.00113 0.00013 -3.08860 D10 -3.10643 -0.00004 -0.00947 -0.00770 -0.01716 -3.12360 D11 0.05704 -0.00002 -0.01155 -0.00890 -0.02045 0.03659 D12 1.00735 -0.00004 -0.01033 -0.00838 -0.01872 0.98864 D13 -2.11236 -0.00002 -0.01242 -0.00958 -0.02200 -2.13436 D14 -1.03811 -0.00004 -0.01027 -0.00850 -0.01877 -1.05689 D15 2.12536 -0.00003 -0.01236 -0.00970 -0.02206 2.10330 D16 3.10818 0.00001 0.00080 0.00049 0.00129 3.10947 D17 -1.10770 0.00000 -0.00020 0.00001 -0.00018 -1.10788 D18 -1.00951 0.00000 0.00175 0.00101 0.00277 -1.00674 D19 1.05780 -0.00000 0.00076 0.00053 0.00129 1.05909 D20 1.03849 -0.00000 0.00173 0.00089 0.00262 1.04111 D21 3.10580 -0.00001 0.00073 0.00041 0.00115 3.10694 D22 -2.81671 -0.00002 -0.00149 0.00059 -0.00090 -2.81761 D23 -0.71259 0.00001 -0.00165 0.00067 -0.00097 -0.71356 D24 1.34357 -0.00002 -0.00171 0.00071 -0.00100 1.34257 D25 -3.11587 -0.00000 -0.00238 -0.00161 -0.00399 -3.11986 D26 0.00491 -0.00002 -0.00038 -0.00047 -0.00085 0.00406 D27 1.48155 -0.00002 0.00000 0.00004 0.00004 1.48159 D28 -2.81665 -0.00002 -0.00131 0.00046 -0.00085 -2.81750 D29 -0.71253 0.00001 -0.00148 0.00055 -0.00093 -0.71346 D30 1.34363 -0.00002 -0.00153 0.00058 -0.00095 1.34267 D31 3.12699 -0.00002 0.00024 -0.00188 -0.00164 3.12535 D32 -0.96078 -0.00000 0.00176 -0.00072 0.00103 -0.95975 D33 1.08256 0.00000 0.00092 -0.00098 -0.00006 1.08250 D34 1.03026 -0.00002 -0.00004 -0.00212 -0.00217 1.02809 D35 -3.05751 -0.00001 0.00147 -0.00097 0.00051 -3.05701 D36 -1.01418 0.00000 0.00064 -0.00122 -0.00058 -1.01476 D37 -1.04428 -0.00002 0.00060 -0.00206 -0.00145 -1.04574 D38 1.15113 -0.00001 0.00212 -0.00090 0.00122 1.15235 D39 -3.08872 -0.00000 0.00128 -0.00115 0.00013 -3.08859 D40 -3.10638 -0.00004 -0.00946 -0.00768 -0.01713 -3.12351 D41 0.05710 -0.00002 -0.01154 -0.00891 -0.02045 0.03665 D42 1.00741 -0.00004 -0.01032 -0.00836 -0.01868 0.98873 D43 -2.11229 -0.00002 -0.01241 -0.00959 -0.02200 -2.13430 D44 -1.03806 -0.00004 -0.01026 -0.00848 -0.01874 -1.05680 D45 2.12543 -0.00003 -0.01235 -0.00971 -0.02206 2.10337 D46 3.10819 0.00001 0.00080 0.00049 0.00129 3.10947 D47 -1.10769 0.00000 -0.00019 0.00000 -0.00018 -1.10788 D48 -1.00951 0.00000 0.00176 0.00100 0.00276 -1.00675 D49 1.05780 -0.00000 0.00077 0.00052 0.00129 1.05909 D50 1.03849 -0.00000 0.00173 0.00089 0.00262 1.04111 D51 3.10580 -0.00001 0.00074 0.00041 0.00115 3.10695 D52 -3.11586 -0.00000 -0.00238 -0.00163 -0.00401 -3.11987 D53 0.00492 -0.00002 -0.00038 -0.00045 -0.00083 0.00408 Item Value Threshold Converged? Maximum Force 0.000487 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.043331 0.010000 NO RMS Displacement 0.008539 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527884 0.000000 3 C 1.533131 2.509491 0.000000 4 N 1.465613 2.460645 2.504870 0.000000 5 S 2.762481 1.850436 4.155373 3.038584 0.000000 6 O 2.382714 3.711702 1.359140 2.877327 5.144473 7 O 2.456688 2.821609 1.210583 3.491904 4.654097 8 S 4.428314 3.062819 5.533419 5.007221 2.088550 9 C 4.869572 3.755929 5.863869 5.754882 3.062814 10 C 6.092116 4.869498 6.877334 7.085997 4.428288 11 C 6.877375 5.863815 7.558191 7.982572 5.533397 12 N 7.086003 5.754817 7.982526 7.903077 5.007232 13 O 8.031285 6.946955 8.592038 9.178773 6.718260 14 O 6.788566 6.002945 7.490031 7.894510 5.652771 15 H 1.097726 2.153523 2.129308 2.067882 2.945480 16 H 2.161117 1.092230 2.739079 3.403255 2.441144 17 H 2.171576 1.094086 2.758894 2.773771 2.446831 18 H 2.053281 3.351229 2.707679 1.017573 3.946935 19 H 2.055866 2.700508 2.732138 1.019332 3.407929 20 H 3.216839 4.387306 1.881146 3.760859 5.961343 21 H 4.189166 3.263054 5.059117 5.249235 3.007410 22 H 5.341274 4.405302 6.477345 6.080754 3.362996 23 H 5.951493 4.658903 6.537276 7.035676 4.594268 24 H 7.910657 6.554294 8.700455 8.790390 5.950486 25 H 7.466821 6.223013 8.486178 8.195103 5.227056 26 H 8.577481 7.604364 9.096983 9.760825 7.403187 6 7 8 9 10 6 O 0.000000 7 O 2.253840 0.000000 8 S 6.718304 5.652772 0.000000 9 C 6.947088 6.002924 1.850435 0.000000 10 C 8.031335 6.788429 2.762481 1.527884 0.000000 11 C 8.592160 7.489910 4.155372 2.509489 1.533130 12 N 9.178807 7.894368 3.038579 2.460647 1.465613 13 O 9.666279 8.380372 5.144471 3.711700 2.382713 14 O 8.380634 7.562266 4.654096 2.821608 2.456687 15 H 2.618525 3.116985 4.594334 4.659039 5.951575 16 H 3.992673 2.767666 3.007464 3.263065 4.189099 17 H 4.020980 2.767774 3.362940 4.405238 5.341115 18 H 2.563525 3.826430 5.950488 6.554388 7.910684 19 H 3.200736 3.482331 5.227011 6.223033 7.466756 20 H 0.974923 2.283373 7.403225 7.604476 8.577500 21 H 6.085773 5.219352 2.441144 1.092230 2.161115 22 H 7.444329 6.774861 2.446831 1.094086 2.171577 23 H 7.759035 6.266188 2.945490 2.153525 1.097726 24 H 9.921811 8.505553 3.946933 3.351230 2.053282 25 H 9.617773 8.521817 3.407917 2.700509 2.055867 26 H 10.093834 8.914418 5.961341 4.387305 3.216837 11 12 13 14 15 11 C 0.000000 12 N 2.504861 0.000000 13 O 1.359140 2.877361 0.000000 14 O 1.210583 3.491875 2.253840 0.000000 15 H 6.537403 7.035771 7.759084 6.266406 0.000000 16 H 5.059056 5.249183 6.085625 5.219363 2.473649 17 H 6.477212 6.080588 7.444103 6.774817 3.068718 18 H 8.700544 8.790423 9.921817 8.505749 2.356155 19 H 8.486163 8.195034 9.617668 8.521905 2.930316 20 H 9.097071 9.760824 10.093785 8.914654 3.502091 21 H 2.739086 3.403254 3.992652 2.767701 3.872147 22 H 2.758882 2.773780 4.020995 2.767737 4.975487 23 H 2.129311 2.067882 2.618488 3.117007 5.952440 24 H 2.707672 1.017573 2.563563 3.826404 7.882801 25 H 2.732128 1.019332 3.200795 3.482283 7.314955 26 H 1.881145 3.760880 0.974923 2.283373 8.208065 16 17 18 19 20 16 H 0.000000 17 H 1.764191 0.000000 18 H 4.183673 3.704019 0.000000 19 H 3.707835 2.592123 1.640574 0.000000 20 H 4.544487 4.565285 3.456206 3.930202 0.000000 21 H 2.604172 4.059315 5.967418 5.798215 6.711619 22 H 4.059369 5.151405 6.814272 6.646339 8.174525 23 H 3.872026 4.975265 7.882731 7.314802 8.207987 24 H 5.967336 6.814068 9.683332 9.048207 10.444758 25 H 5.798196 6.646220 9.048317 8.558656 10.263420 26 H 6.711487 8.174326 10.444805 10.263351 10.502870 21 22 23 24 25 21 H 0.000000 22 H 1.764191 0.000000 23 H 2.473643 3.068720 0.000000 24 H 4.183672 3.704026 2.356154 0.000000 25 H 3.707837 2.592133 2.930317 1.640575 0.000000 26 H 4.544474 4.565293 3.502066 3.456229 3.930243 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.021944 0.125038 0.382644 2 6 0 -1.824746 -0.342012 -0.443802 3 6 0 -3.762808 1.249445 -0.350378 4 7 0 -3.884340 -1.009263 0.725653 5 16 0 -0.931097 -1.678161 0.472826 6 8 0 -4.817924 1.690855 0.383891 7 8 0 -3.495586 1.701242 -1.441241 8 16 0 0.931099 -1.678176 -0.472829 9 6 0 1.824786 -0.342085 0.443846 10 6 0 3.021913 0.125060 -0.382647 11 6 0 3.762823 1.249399 0.350432 12 7 0 3.884304 -1.009193 -0.725827 13 8 0 4.817813 1.690967 -0.383923 14 8 0 3.495718 1.701042 1.441387 15 1 0 -2.662164 0.545141 1.330840 16 1 0 -1.144107 0.493515 -0.621537 17 1 0 -2.149591 -0.717099 -1.418896 18 1 0 -4.663523 -0.697902 1.301312 19 1 0 -4.277675 -1.423702 -0.118483 20 1 0 -5.249373 2.384368 -0.148430 21 1 0 1.144141 0.493414 0.621698 22 1 0 2.149707 -0.717246 1.418887 23 1 0 2.662059 0.545249 -1.330775 24 1 0 4.663438 -0.697767 -1.301515 25 1 0 4.277706 -1.423709 0.118240 26 1 0 5.249300 2.384428 0.148436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8786035 0.1992718 0.1764091 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1116.6721307192 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64495523 A.U. after 10 cycles Convg = 0.6914D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000911428 RMS 0.000146540 Step number 13 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.70D+00 RLast= 7.00D-02 DXMaxT set to 8.82D-01 Eigenvalues --- 0.00030 0.00230 0.00231 0.00300 0.00524 Eigenvalues --- 0.00731 0.00755 0.01364 0.01865 0.01970 Eigenvalues --- 0.02969 0.03928 0.03976 0.04115 0.04173 Eigenvalues --- 0.04421 0.04424 0.04891 0.05049 0.05313 Eigenvalues --- 0.05456 0.05657 0.05754 0.06632 0.06755 Eigenvalues --- 0.10996 0.11075 0.13603 0.14201 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.17239 Eigenvalues --- 0.17442 0.17728 0.19046 0.19734 0.21414 Eigenvalues --- 0.21975 0.22178 0.24998 0.25000 0.25007 Eigenvalues --- 0.25286 0.25695 0.26393 0.27284 0.27353 Eigenvalues --- 0.28114 0.31622 0.34265 0.34386 0.34475 Eigenvalues --- 0.34480 0.34627 0.34662 0.35261 0.35429 Eigenvalues --- 0.37626 0.41533 0.43929 0.43945 0.43953 Eigenvalues --- 0.44103 0.53751 0.76628 0.92227 0.94348 Eigenvalues --- 0.96550 1.523551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 1.19787 0.13346 -0.09198 -0.23896 -0.02716 DIIS coeff's: 0.03359 -0.01354 0.00673 Cosine: 0.978 > 0.500 Length: 1.056 GDIIS step was calculated using 8 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00953973 RMS(Int)= 0.00009792 Iteration 2 RMS(Cart)= 0.00010746 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88728 0.00003 0.00004 0.00021 0.00025 2.88753 R2 2.89720 0.00041 -0.00053 -0.00002 -0.00054 2.89666 R3 2.76961 -0.00006 0.00008 -0.00008 -0.00000 2.76960 R4 2.07440 -0.00000 0.00010 0.00021 0.00031 2.07471 R5 3.49682 0.00015 -0.00035 -0.00017 -0.00052 3.49629 R6 2.06402 -0.00002 -0.00000 -0.00004 -0.00004 2.06398 R7 2.06752 0.00001 0.00004 0.00012 0.00016 2.06769 R8 2.56840 -0.00012 -0.00001 0.00038 0.00037 2.56877 R9 2.28767 0.00014 0.00000 -0.00016 -0.00015 2.28752 R10 1.92293 0.00001 0.00001 0.00002 0.00003 1.92296 R11 1.92626 0.00001 0.00001 0.00003 0.00004 1.92630 R12 3.94679 0.00002 0.00015 0.00057 0.00071 3.94750 R13 1.84234 0.00091 -0.00046 0.00012 -0.00034 1.84200 R14 3.49682 0.00015 -0.00035 -0.00017 -0.00052 3.49629 R15 2.88728 0.00003 0.00004 0.00021 0.00025 2.88753 R16 2.06402 -0.00002 -0.00000 -0.00004 -0.00004 2.06398 R17 2.06752 0.00001 0.00004 0.00012 0.00016 2.06769 R18 2.89720 0.00041 -0.00053 -0.00002 -0.00054 2.89665 R19 2.76961 -0.00006 0.00008 -0.00008 -0.00000 2.76960 R20 2.07440 -0.00000 0.00010 0.00021 0.00031 2.07471 R21 2.56840 -0.00012 -0.00001 0.00038 0.00037 2.56877 R22 2.28767 0.00014 0.00000 -0.00016 -0.00015 2.28752 R23 1.92293 0.00001 0.00001 0.00002 0.00003 1.92296 R24 1.92626 0.00001 0.00001 0.00003 0.00004 1.92630 R25 1.84234 0.00091 -0.00046 0.00012 -0.00034 1.84200 A1 1.92220 -0.00002 -0.00001 -0.00027 -0.00028 1.92192 A2 1.92952 0.00000 -0.00001 0.00012 0.00011 1.92962 A3 1.90435 0.00002 -0.00034 -0.00054 -0.00088 1.90346 A4 1.97704 0.00002 0.00072 0.00179 0.00251 1.97955 A5 1.86575 -0.00003 -0.00021 -0.00096 -0.00117 1.86458 A6 1.86177 0.00001 -0.00019 -0.00026 -0.00045 1.86133 A7 1.90837 0.00010 -0.00009 -0.00011 -0.00020 1.90817 A8 1.92034 0.00002 -0.00014 -0.00002 -0.00016 1.92018 A9 1.93289 -0.00003 0.00001 0.00009 0.00010 1.93298 A10 1.90924 -0.00007 0.00028 0.00037 0.00065 1.90990 A11 1.91487 -0.00005 0.00011 -0.00000 0.00011 1.91497 A12 1.87785 0.00003 -0.00016 -0.00033 -0.00048 1.87737 A13 1.93374 -0.00006 0.00026 0.00031 0.00057 1.93431 A14 2.21165 -0.00020 0.00013 0.00013 0.00025 2.21190 A15 2.13764 0.00026 -0.00037 -0.00041 -0.00077 2.13687 A16 1.92427 0.00005 -0.00027 -0.00034 -0.00061 1.92365 A17 1.92614 0.00001 -0.00016 -0.00019 -0.00035 1.92579 A18 1.87278 -0.00002 -0.00022 -0.00050 -0.00072 1.87206 A19 1.77860 0.00009 -0.00012 0.00009 -0.00003 1.77858 A20 1.85417 0.00022 -0.00046 -0.00077 -0.00123 1.85294 A21 1.77860 0.00009 -0.00012 0.00009 -0.00003 1.77857 A22 1.90837 0.00010 -0.00009 -0.00011 -0.00020 1.90817 A23 1.90924 -0.00007 0.00028 0.00037 0.00065 1.90990 A24 1.91487 -0.00005 0.00011 -0.00000 0.00011 1.91498 A25 1.92034 0.00002 -0.00014 -0.00002 -0.00016 1.92018 A26 1.93289 -0.00003 0.00001 0.00009 0.00010 1.93299 A27 1.87785 0.00003 -0.00016 -0.00033 -0.00048 1.87737 A28 1.92220 -0.00002 -0.00001 -0.00027 -0.00028 1.92192 A29 1.92952 0.00000 -0.00001 0.00012 0.00011 1.92963 A30 1.90435 0.00002 -0.00034 -0.00054 -0.00088 1.90347 A31 1.97704 0.00002 0.00072 0.00179 0.00250 1.97954 A32 1.86576 -0.00003 -0.00021 -0.00096 -0.00117 1.86458 A33 1.86177 0.00001 -0.00019 -0.00026 -0.00045 1.86133 A34 1.93374 -0.00006 0.00026 0.00031 0.00057 1.93431 A35 2.21165 -0.00020 0.00013 0.00013 0.00025 2.21190 A36 2.13764 0.00026 -0.00036 -0.00040 -0.00077 2.13687 A37 1.92427 0.00005 -0.00027 -0.00034 -0.00061 1.92366 A38 1.92614 0.00001 -0.00016 -0.00019 -0.00035 1.92579 A39 1.87279 -0.00002 -0.00022 -0.00050 -0.00072 1.87206 A40 1.85417 0.00022 -0.00046 -0.00077 -0.00123 1.85294 D1 3.12533 -0.00003 0.00009 -0.00277 -0.00268 3.12265 D2 1.02807 -0.00002 -0.00011 -0.00314 -0.00326 1.02481 D3 -1.04576 -0.00004 0.00017 -0.00278 -0.00261 -1.04838 D4 -0.95976 -0.00001 0.00100 -0.00057 0.00043 -0.95933 D5 -3.05702 -0.00000 0.00079 -0.00094 -0.00015 -3.05717 D6 1.15233 -0.00003 0.00108 -0.00058 0.00049 1.15283 D7 1.08249 0.00002 0.00056 -0.00114 -0.00058 1.08191 D8 -1.01477 0.00003 0.00035 -0.00151 -0.00116 -1.01593 D9 -3.08860 0.00000 0.00064 -0.00115 -0.00052 -3.08912 D10 -3.12360 -0.00004 -0.00575 -0.01418 -0.01993 3.13966 D11 0.03659 -0.00001 -0.00677 -0.01638 -0.02314 0.01345 D12 0.98864 -0.00005 -0.00626 -0.01545 -0.02170 0.96693 D13 -2.13436 -0.00002 -0.00727 -0.01765 -0.02492 -2.15928 D14 -1.05689 -0.00006 -0.00629 -0.01552 -0.02181 -1.07870 D15 2.10330 -0.00003 -0.00731 -0.01772 -0.02503 2.07827 D16 3.10947 0.00001 0.00042 0.00100 0.00142 3.11090 D17 -1.10788 0.00002 -0.00013 0.00006 -0.00006 -1.10794 D18 -1.00674 -0.00000 0.00093 0.00208 0.00301 -1.00373 D19 1.05909 0.00001 0.00038 0.00114 0.00152 1.06061 D20 1.04111 -0.00002 0.00095 0.00174 0.00269 1.04380 D21 3.10694 -0.00001 0.00040 0.00080 0.00120 3.10815 D22 -2.81761 -0.00002 -0.00057 0.00062 0.00005 -2.81756 D23 -0.71356 0.00003 -0.00062 0.00076 0.00013 -0.71343 D24 1.34257 -0.00001 -0.00058 0.00058 -0.00001 1.34257 D25 -3.11986 0.00001 -0.00130 -0.00304 -0.00434 -3.12420 D26 0.00406 -0.00003 -0.00032 -0.00094 -0.00127 0.00280 D27 1.48159 -0.00004 0.00020 -0.00083 -0.00064 1.48095 D28 -2.81750 -0.00002 -0.00055 0.00062 0.00006 -2.81744 D29 -0.71346 0.00003 -0.00061 0.00075 0.00014 -0.71332 D30 1.34267 -0.00001 -0.00057 0.00057 0.00000 1.34268 D31 3.12535 -0.00003 0.00009 -0.00277 -0.00267 3.12268 D32 -0.95975 -0.00001 0.00100 -0.00057 0.00043 -0.95932 D33 1.08250 0.00002 0.00056 -0.00114 -0.00058 1.08193 D34 1.02809 -0.00002 -0.00011 -0.00314 -0.00325 1.02484 D35 -3.05701 -0.00000 0.00080 -0.00094 -0.00015 -3.05715 D36 -1.01476 0.00003 0.00036 -0.00151 -0.00115 -1.01591 D37 -1.04574 -0.00004 0.00017 -0.00278 -0.00261 -1.04835 D38 1.15235 -0.00003 0.00108 -0.00058 0.00050 1.15284 D39 -3.08859 0.00000 0.00064 -0.00115 -0.00051 -3.08910 D40 -3.12351 -0.00005 -0.00574 -0.01417 -0.01991 3.13976 D41 0.03665 -0.00001 -0.00676 -0.01636 -0.02313 0.01352 D42 0.98873 -0.00005 -0.00625 -0.01544 -0.02169 0.96704 D43 -2.13430 -0.00002 -0.00727 -0.01763 -0.02490 -2.15920 D44 -1.05680 -0.00006 -0.00628 -0.01552 -0.02180 -1.07860 D45 2.10337 -0.00003 -0.00730 -0.01771 -0.02501 2.07835 D46 3.10947 0.00001 0.00042 0.00101 0.00143 3.11090 D47 -1.10788 0.00002 -0.00013 0.00007 -0.00006 -1.10794 D48 -1.00675 -0.00000 0.00093 0.00208 0.00301 -1.00374 D49 1.05909 0.00001 0.00038 0.00114 0.00152 1.06061 D50 1.04111 -0.00002 0.00095 0.00174 0.00269 1.04380 D51 3.10695 -0.00001 0.00040 0.00080 0.00120 3.10815 D52 -3.11987 0.00001 -0.00130 -0.00303 -0.00433 -3.12420 D53 0.00408 -0.00003 -0.00032 -0.00094 -0.00127 0.00282 Item Value Threshold Converged? Maximum Force 0.000911 0.002500 YES RMS Force 0.000147 0.001667 YES Maximum Displacement 0.052646 0.010000 NO RMS Displacement 0.009538 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528016 0.000000 3 C 1.532844 2.509118 0.000000 4 N 1.465612 2.460844 2.506688 0.000000 5 S 2.762154 1.850159 4.154625 3.038112 0.000000 6 O 2.383092 3.712013 1.359336 2.869783 5.144712 7 O 2.456507 2.820969 1.210502 3.501468 4.653106 8 S 4.428454 3.062882 5.532620 5.007306 2.088927 9 C 4.869063 3.755263 5.861092 5.754364 3.062873 10 C 6.091813 4.868981 6.874632 7.085668 4.428422 11 C 6.874674 5.861030 7.551786 7.980335 5.532591 12 N 7.085676 5.754296 7.980289 7.902709 5.007318 13 O 8.039399 6.954328 8.600304 9.184900 6.720816 14 O 6.773615 5.989235 7.466947 7.883077 5.648664 15 H 1.097890 2.153110 2.128290 2.067669 2.944148 16 H 2.161102 1.092210 2.737060 3.403325 2.441390 17 H 2.171826 1.094172 2.759852 2.774342 2.446723 18 H 2.052874 3.351188 2.708381 1.017586 3.946992 19 H 2.055641 2.700462 2.734927 1.019355 3.407285 20 H 3.216368 4.386195 1.880352 3.757412 5.960397 21 H 4.188994 3.262756 5.056116 5.249108 3.007903 22 H 5.340575 4.404611 6.474315 6.080080 3.363111 23 H 5.950448 4.657465 6.534067 7.034477 4.593338 24 H 7.910543 6.554122 8.698373 8.790331 5.950869 25 H 7.466286 6.222336 8.483665 8.194546 5.227019 26 H 8.580340 7.606870 9.098495 9.762545 7.403265 6 7 8 9 10 6 O 0.000000 7 O 2.253468 0.000000 8 S 6.720868 5.648671 0.000000 9 C 6.954476 5.989212 1.850158 0.000000 10 C 8.039456 6.773465 2.762154 1.528017 0.000000 11 C 8.600438 7.466811 4.154623 2.509116 1.532842 12 N 9.184941 7.882925 3.038108 2.460847 1.465612 13 O 9.688970 8.374138 5.144709 3.712011 2.383090 14 O 8.374432 7.518620 4.653104 2.820967 2.456505 15 H 2.627707 3.108960 4.593412 4.657615 5.950538 16 H 3.997200 2.757093 3.007966 3.262769 4.188921 17 H 4.016531 2.776296 3.363053 4.404541 5.340402 18 H 2.554058 3.834058 5.950871 6.554222 7.910571 19 H 3.187777 3.499177 5.226970 6.222356 7.466213 20 H 0.974744 2.281541 7.403310 7.606994 8.580362 21 H 6.095327 5.202560 2.441389 1.092211 2.161099 22 H 7.452113 6.760858 2.446723 1.094172 2.171829 23 H 7.765815 6.251065 2.944160 2.153113 1.097890 24 H 9.928411 8.493728 3.946991 3.351190 2.052875 25 H 9.624200 8.509855 3.407271 2.700464 2.055643 26 H 10.111541 8.899028 5.960395 4.386193 3.216366 11 12 13 14 15 11 C 0.000000 12 N 2.506679 0.000000 13 O 1.359336 2.869819 0.000000 14 O 1.210502 3.501433 2.253469 0.000000 15 H 6.534203 7.034582 7.765867 6.251303 0.000000 16 H 5.056047 5.249053 6.095163 5.202575 2.473350 17 H 6.474169 6.079901 7.451864 6.760812 3.068627 18 H 8.698467 8.790367 9.928415 8.493940 2.356351 19 H 8.483645 8.194470 9.624081 8.509948 2.930086 20 H 9.098590 9.762546 10.111485 8.899291 3.506732 21 H 2.737066 3.403325 3.997175 2.757133 3.871191 22 H 2.759840 2.774355 4.016550 2.776250 4.973624 23 H 2.128293 2.067669 2.627662 3.108987 5.951024 24 H 2.708373 1.017586 2.554098 3.834027 7.881698 25 H 2.734916 1.019355 3.187844 3.499119 7.313407 26 H 1.880352 3.757432 0.974744 2.281541 8.209806 16 17 18 19 20 16 H 0.000000 17 H 1.763931 0.000000 18 H 4.183390 3.704061 0.000000 19 H 3.707639 2.592461 1.640168 0.000000 20 H 4.545181 4.561337 3.451949 3.923519 0.000000 21 H 2.604093 4.058946 5.967511 5.797914 6.715422 22 H 4.059006 5.150856 6.814117 6.645626 8.177387 23 H 3.871060 4.973382 7.881620 7.313238 8.209721 24 H 5.967423 6.813898 9.683427 9.048095 10.446740 25 H 5.797895 6.645498 9.048214 8.557971 10.265376 26 H 6.715276 8.177168 10.446789 10.265297 10.514544 21 22 23 24 25 21 H 0.000000 22 H 1.763932 0.000000 23 H 2.473343 3.068630 0.000000 24 H 4.183389 3.704072 2.356350 0.000000 25 H 3.707643 2.592475 2.930087 1.640169 0.000000 26 H 4.545166 4.561347 3.506703 3.451970 3.923563 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.021927 0.124098 0.381582 2 6 0 -1.824238 -0.342813 -0.444474 3 6 0 -3.759641 1.251218 -0.349848 4 7 0 -3.884406 -1.010228 0.724294 5 16 0 -0.931587 -1.679162 0.472277 6 8 0 -4.830246 1.676199 0.371949 7 8 0 -3.476882 1.720366 -1.429321 8 16 0 0.931591 -1.679181 -0.472280 9 6 0 1.824281 -0.342895 0.444522 10 6 0 3.021894 0.124123 -0.381585 11 6 0 3.759655 1.251169 0.349907 12 7 0 3.884368 -1.010150 -0.724485 13 8 0 4.830121 1.676327 -0.371991 14 8 0 3.477027 1.720142 1.429491 15 1 0 -2.661673 0.543154 1.330251 16 1 0 -1.143832 0.492933 -0.621952 17 1 0 -2.148527 -0.717503 -1.420003 18 1 0 -4.664354 -0.698075 1.298509 19 1 0 -4.277283 -1.424437 -0.120196 20 1 0 -5.254926 2.375136 -0.158391 21 1 0 1.143869 0.492821 0.622125 22 1 0 2.148652 -0.717663 1.419993 23 1 0 2.661557 0.543272 -1.330181 24 1 0 4.664264 -0.697923 -1.298731 25 1 0 4.277319 -1.424443 0.119929 26 1 0 5.254845 2.375203 0.158393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8796384 0.1994521 0.1764090 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1116.8080446541 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64496225 A.U. after 10 cycles Convg = 0.9598D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001079646 RMS 0.000190984 Step number 14 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 8.01D-02 DXMaxT set to 8.82D-01 Eigenvalues --- 0.00007 0.00230 0.00231 0.00298 0.00529 Eigenvalues --- 0.00731 0.00756 0.01364 0.01869 0.01969 Eigenvalues --- 0.02990 0.03929 0.03976 0.04153 0.04182 Eigenvalues --- 0.04407 0.04410 0.04891 0.05041 0.05323 Eigenvalues --- 0.05449 0.05658 0.05872 0.06628 0.06734 Eigenvalues --- 0.10993 0.11030 0.13602 0.14186 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16173 0.17353 Eigenvalues --- 0.17448 0.18351 0.19076 0.19839 0.21601 Eigenvalues --- 0.21974 0.22216 0.24998 0.25000 0.25008 Eigenvalues --- 0.25286 0.25829 0.26197 0.27284 0.27432 Eigenvalues --- 0.27948 0.32511 0.34302 0.34386 0.34474 Eigenvalues --- 0.34479 0.34627 0.34669 0.35268 0.35429 Eigenvalues --- 0.37626 0.43202 0.43929 0.43945 0.43953 Eigenvalues --- 0.44689 0.56802 0.76628 0.92227 0.93487 Eigenvalues --- 0.94348 1.799691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.12331 -0.28293 0.46323 -0.49171 -0.15787 DIIS coeff's: 0.34597 Cosine: 0.979 > 0.500 Length: 1.181 GDIIS step was calculated using 6 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01092670 RMS(Int)= 0.00012759 Iteration 2 RMS(Cart)= 0.00014131 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88753 0.00003 -0.00007 0.00033 0.00026 2.88780 R2 2.89666 0.00057 0.00029 -0.00003 0.00026 2.89691 R3 2.76960 -0.00015 0.00004 -0.00012 -0.00008 2.76952 R4 2.07471 -0.00001 -0.00003 0.00034 0.00031 2.07502 R5 3.49629 0.00019 0.00017 -0.00027 -0.00010 3.49619 R6 2.06398 -0.00005 0.00001 -0.00008 -0.00007 2.06391 R7 2.06769 -0.00000 0.00001 0.00019 0.00020 2.06788 R8 2.56877 -0.00019 -0.00015 0.00032 0.00017 2.56895 R9 2.28752 0.00026 0.00001 -0.00016 -0.00015 2.28737 R10 1.92296 0.00000 0.00003 0.00002 0.00005 1.92301 R11 1.92630 -0.00000 0.00002 0.00005 0.00007 1.92637 R12 3.94750 -0.00007 0.00007 0.00082 0.00088 3.94838 R13 1.84200 0.00108 0.00045 0.00018 0.00063 1.84263 R14 3.49629 0.00019 0.00017 -0.00027 -0.00010 3.49619 R15 2.88753 0.00003 -0.00007 0.00033 0.00026 2.88780 R16 2.06398 -0.00005 0.00001 -0.00008 -0.00006 2.06391 R17 2.06769 -0.00000 0.00001 0.00019 0.00020 2.06788 R18 2.89665 0.00057 0.00029 -0.00003 0.00026 2.89691 R19 2.76960 -0.00015 0.00004 -0.00012 -0.00008 2.76952 R20 2.07471 -0.00001 -0.00003 0.00034 0.00031 2.07502 R21 2.56877 -0.00019 -0.00015 0.00032 0.00017 2.56894 R22 2.28752 0.00026 0.00001 -0.00016 -0.00015 2.28737 R23 1.92296 0.00000 0.00003 0.00002 0.00005 1.92301 R24 1.92630 -0.00000 0.00002 0.00005 0.00007 1.92637 R25 1.84200 0.00108 0.00045 0.00018 0.00063 1.84263 A1 1.92192 -0.00002 -0.00012 -0.00040 -0.00052 1.92141 A2 1.92962 0.00001 0.00003 0.00014 0.00017 1.92979 A3 1.90346 0.00001 0.00012 -0.00085 -0.00073 1.90273 A4 1.97955 0.00001 -0.00011 0.00283 0.00272 1.98227 A5 1.86458 -0.00004 -0.00001 -0.00149 -0.00151 1.86307 A6 1.86133 0.00003 0.00010 -0.00042 -0.00031 1.86101 A7 1.90817 0.00015 0.00002 -0.00008 -0.00006 1.90811 A8 1.92018 0.00001 0.00013 -0.00005 0.00008 1.92027 A9 1.93298 -0.00005 -0.00003 0.00008 0.00006 1.93304 A10 1.90990 -0.00010 -0.00008 0.00060 0.00052 1.91042 A11 1.91497 -0.00007 -0.00007 -0.00009 -0.00016 1.91481 A12 1.87737 0.00006 0.00002 -0.00047 -0.00044 1.87692 A13 1.93431 -0.00008 -0.00007 0.00062 0.00054 1.93485 A14 2.21190 -0.00031 -0.00016 0.00004 -0.00012 2.21178 A15 2.13687 0.00039 0.00023 -0.00062 -0.00039 2.13648 A16 1.92365 0.00009 0.00004 -0.00057 -0.00053 1.92313 A17 1.92579 0.00001 -0.00001 -0.00038 -0.00039 1.92540 A18 1.87206 -0.00003 -0.00003 -0.00080 -0.00083 1.87123 A19 1.77858 0.00007 0.00015 0.00021 0.00036 1.77893 A20 1.85294 0.00038 0.00006 -0.00103 -0.00096 1.85198 A21 1.77857 0.00007 0.00015 0.00021 0.00036 1.77893 A22 1.90817 0.00015 0.00002 -0.00008 -0.00006 1.90811 A23 1.90990 -0.00010 -0.00008 0.00060 0.00052 1.91042 A24 1.91498 -0.00007 -0.00007 -0.00009 -0.00016 1.91482 A25 1.92018 0.00001 0.00013 -0.00004 0.00009 1.92026 A26 1.93299 -0.00005 -0.00003 0.00008 0.00006 1.93304 A27 1.87737 0.00006 0.00002 -0.00047 -0.00044 1.87692 A28 1.92192 -0.00002 -0.00012 -0.00040 -0.00052 1.92141 A29 1.92963 0.00001 0.00003 0.00014 0.00017 1.92979 A30 1.90347 0.00001 0.00012 -0.00085 -0.00073 1.90274 A31 1.97954 0.00001 -0.00011 0.00283 0.00272 1.98226 A32 1.86458 -0.00004 -0.00001 -0.00149 -0.00151 1.86308 A33 1.86133 0.00003 0.00010 -0.00042 -0.00031 1.86101 A34 1.93431 -0.00008 -0.00007 0.00062 0.00054 1.93485 A35 2.21190 -0.00031 -0.00016 0.00004 -0.00012 2.21178 A36 2.13687 0.00039 0.00023 -0.00062 -0.00039 2.13648 A37 1.92366 0.00009 0.00004 -0.00057 -0.00053 1.92313 A38 1.92579 0.00001 -0.00001 -0.00038 -0.00039 1.92540 A39 1.87206 -0.00003 -0.00003 -0.00080 -0.00083 1.87123 A40 1.85294 0.00038 0.00006 -0.00103 -0.00096 1.85198 D1 3.12265 -0.00003 -0.00110 -0.00364 -0.00474 3.11792 D2 1.02481 -0.00001 -0.00110 -0.00430 -0.00540 1.01942 D3 -1.04838 -0.00006 -0.00119 -0.00374 -0.00494 -1.05331 D4 -0.95933 -0.00003 -0.00131 -0.00017 -0.00148 -0.96080 D5 -3.05717 -0.00000 -0.00131 -0.00083 -0.00214 -3.05930 D6 1.15283 -0.00005 -0.00140 -0.00028 -0.00168 1.15115 D7 1.08191 0.00002 -0.00109 -0.00110 -0.00219 1.07972 D8 -1.01593 0.00005 -0.00109 -0.00176 -0.00285 -1.01878 D9 -3.08912 0.00000 -0.00118 -0.00121 -0.00239 -3.09151 D10 3.13966 -0.00004 0.00035 -0.02203 -0.02168 3.11799 D11 0.01345 -0.00002 0.00069 -0.02527 -0.02458 -0.01114 D12 0.96693 -0.00004 0.00049 -0.02401 -0.02352 0.94341 D13 -2.15928 -0.00002 0.00082 -0.02725 -0.02643 -2.18571 D14 -1.07870 -0.00006 0.00043 -0.02413 -0.02370 -1.10240 D15 2.07827 -0.00004 0.00077 -0.02737 -0.02660 2.05166 D16 3.11090 -0.00000 0.00014 0.00145 0.00159 3.11249 D17 -1.10794 0.00003 0.00012 -0.00012 -0.00000 -1.10794 D18 -1.00373 -0.00001 -0.00007 0.00315 0.00308 -1.00065 D19 1.06061 0.00002 -0.00009 0.00158 0.00149 1.06210 D20 1.04380 -0.00004 -0.00008 0.00264 0.00256 1.04636 D21 3.10815 -0.00001 -0.00010 0.00107 0.00097 3.10911 D22 -2.81756 -0.00001 -0.00042 0.00030 -0.00012 -2.81768 D23 -0.71343 0.00003 -0.00029 0.00056 0.00027 -0.71316 D24 1.34257 -0.00000 -0.00035 0.00030 -0.00005 1.34251 D25 -3.12420 0.00001 0.00022 -0.00472 -0.00450 -3.12870 D26 0.00280 -0.00002 -0.00011 -0.00163 -0.00174 0.00106 D27 1.48095 -0.00004 -0.00067 -0.00073 -0.00140 1.47954 D28 -2.81744 -0.00001 -0.00034 0.00012 -0.00022 -2.81766 D29 -0.71332 0.00003 -0.00022 0.00039 0.00017 -0.71315 D30 1.34268 -0.00000 -0.00028 0.00013 -0.00015 1.34252 D31 3.12268 -0.00003 -0.00109 -0.00366 -0.00475 3.11793 D32 -0.95932 -0.00003 -0.00130 -0.00019 -0.00149 -0.96080 D33 1.08193 0.00002 -0.00108 -0.00112 -0.00220 1.07972 D34 1.02484 -0.00001 -0.00109 -0.00432 -0.00541 1.01943 D35 -3.05715 -0.00000 -0.00129 -0.00085 -0.00214 -3.05930 D36 -1.01591 0.00005 -0.00108 -0.00178 -0.00286 -1.01877 D37 -1.04835 -0.00006 -0.00118 -0.00376 -0.00495 -1.05329 D38 1.15284 -0.00005 -0.00139 -0.00030 -0.00168 1.15116 D39 -3.08910 -0.00000 -0.00117 -0.00123 -0.00240 -3.09150 D40 3.13976 -0.00004 0.00035 -0.02202 -0.02167 3.11809 D41 0.01352 -0.00002 0.00069 -0.02526 -0.02456 -0.01104 D42 0.96704 -0.00005 0.00048 -0.02400 -0.02351 0.94353 D43 -2.15920 -0.00002 0.00082 -0.02723 -0.02640 -2.18560 D44 -1.07860 -0.00006 0.00043 -0.02412 -0.02369 -1.10229 D45 2.07835 -0.00004 0.00077 -0.02735 -0.02658 2.05177 D46 3.11090 -0.00000 0.00014 0.00144 0.00159 3.11249 D47 -1.10794 0.00003 0.00013 -0.00013 -0.00000 -1.10794 D48 -1.00374 -0.00001 -0.00007 0.00314 0.00308 -1.00066 D49 1.06061 0.00002 -0.00008 0.00157 0.00149 1.06210 D50 1.04380 -0.00004 -0.00008 0.00263 0.00255 1.04635 D51 3.10815 -0.00001 -0.00010 0.00106 0.00096 3.10911 D52 -3.12420 0.00001 0.00022 -0.00471 -0.00449 -3.12869 D53 0.00282 -0.00002 -0.00011 -0.00163 -0.00174 0.00107 Item Value Threshold Converged? Maximum Force 0.001080 0.002500 YES RMS Force 0.000191 0.001667 YES Maximum Displacement 0.065268 0.010000 NO RMS Displacement 0.010926 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528156 0.000000 3 C 1.532981 2.508893 0.000000 4 N 1.465569 2.461069 2.509003 0.000000 5 S 2.762163 1.850106 4.154428 3.039255 0.000000 6 O 2.383723 3.712155 1.359427 2.862046 5.145457 7 O 2.456492 2.820309 1.210423 3.511628 4.652176 8 S 4.429301 3.063661 5.532346 5.008798 2.089395 9 C 4.869498 3.755200 5.857866 5.756114 3.063653 10 C 6.092890 4.869487 6.871917 7.087529 4.429291 11 C 6.871926 5.857862 7.542845 7.979532 5.532336 12 N 7.087534 5.756109 7.979527 7.905290 5.008799 13 O 8.048387 6.962279 8.607452 9.192828 6.723940 14 O 6.756435 5.973008 7.438149 7.871742 5.644375 15 H 1.098055 2.152816 2.127387 2.067520 2.942402 16 H 2.161261 1.092176 2.734273 3.403571 2.441725 17 H 2.172068 1.094276 2.761874 2.773932 2.446623 18 H 2.052496 3.351213 2.709600 1.017612 3.948449 19 H 2.055364 2.700400 2.738143 1.019390 3.408889 20 H 3.216773 4.385571 1.880019 3.754582 5.960519 21 H 4.189781 3.262797 5.052176 5.251275 3.009135 22 H 5.340394 4.404171 6.470412 6.081790 3.363718 23 H 5.951561 4.657487 6.531930 7.035456 4.592999 24 H 7.912799 6.556374 8.697954 8.793183 5.952605 25 H 7.467387 6.223698 8.481864 8.196997 5.228584 26 H 8.583707 7.609645 9.097858 9.766083 7.404319 6 7 8 9 10 6 O 0.000000 7 O 2.253243 0.000000 8 S 6.723964 5.644372 0.000000 9 C 6.962338 5.972962 1.850105 0.000000 10 C 8.048436 6.756368 2.762163 1.528157 0.000000 11 C 8.607534 7.438074 4.154426 2.508892 1.532979 12 N 9.192868 7.871692 3.039257 2.461072 1.465569 13 O 9.711693 8.364143 5.145454 3.712154 2.383720 14 O 8.364315 7.465327 4.652175 2.820307 2.456490 15 H 2.637825 3.100292 4.593010 4.657502 5.951569 16 H 4.001355 2.744520 3.009152 3.262804 4.189774 17 H 4.011921 2.787010 3.363717 4.404164 5.340376 18 H 2.544683 3.842273 5.952606 6.556384 7.912799 19 H 3.173848 3.517007 5.228578 6.223697 7.467374 20 H 0.975077 2.280369 7.404339 7.609689 8.583739 21 H 6.105270 5.182188 2.441724 1.092176 2.161259 22 H 7.460077 6.743853 2.446624 1.094276 2.172071 23 H 7.774485 6.235064 2.942409 2.152819 1.098055 24 H 9.937022 8.482291 3.948450 3.351215 2.052497 25 H 9.631663 8.497222 3.408888 2.700402 2.055365 26 H 10.128456 8.878280 5.960517 4.385571 3.216771 11 12 13 14 15 11 C 0.000000 12 N 2.508993 0.000000 13 O 1.359427 2.862084 0.000000 14 O 1.210423 3.511586 2.253243 0.000000 15 H 6.531948 7.035469 7.774450 6.235136 0.000000 16 H 5.052176 5.251273 6.105202 5.182250 2.474019 17 H 6.470401 6.081774 7.460006 6.743895 3.068651 18 H 8.697967 8.793188 9.936986 8.482352 2.356654 19 H 8.481861 8.196987 9.631610 8.497266 2.929891 20 H 9.097920 9.766109 10.128425 8.878436 3.512510 21 H 2.734277 3.403571 4.001328 2.744561 3.872041 22 H 2.761866 2.773939 4.011947 2.786963 4.972274 23 H 2.127391 2.067520 2.637775 3.100326 5.952957 24 H 2.709592 1.017612 2.544725 3.842237 7.883052 25 H 2.738130 1.019390 3.173918 3.516936 7.312959 26 H 1.880019 3.754601 0.975077 2.280371 8.213130 16 17 18 19 20 16 H 0.000000 17 H 1.763701 0.000000 18 H 4.183370 3.703357 0.000000 19 H 3.707094 2.591614 1.639714 0.000000 20 H 4.545713 4.558334 3.448460 3.916911 0.000000 21 H 2.603941 4.058533 5.970055 5.799326 6.719054 22 H 4.058544 5.150420 6.816366 6.647307 8.180063 23 H 3.872028 4.972251 7.883043 7.312938 8.213149 24 H 5.970048 6.816345 9.686430 9.050865 10.450757 25 H 5.799330 6.647296 9.050880 8.560787 10.268298 26 H 6.719004 8.180010 10.450737 10.268260 10.524205 21 22 23 24 25 21 H 0.000000 22 H 1.763701 0.000000 23 H 2.474016 3.068654 0.000000 24 H 4.183370 3.703364 2.356653 0.000000 25 H 3.707097 2.591623 2.929892 1.639715 0.000000 26 H 4.545697 4.558351 3.512478 3.448480 3.916952 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022616 0.122034 0.380311 2 6 0 -1.824070 -0.344215 -0.445134 3 6 0 -3.755294 1.254395 -0.348367 4 7 0 -3.886565 -1.012110 0.719723 5 16 0 -0.932309 -1.681260 0.471361 6 8 0 -4.842602 1.661297 0.358905 7 8 0 -3.454402 1.743224 -1.414028 8 16 0 0.932311 -1.681262 -0.471382 9 6 0 1.824074 -0.344235 0.445135 10 6 0 3.022611 0.122039 -0.380310 11 6 0 3.755301 1.254371 0.348397 12 7 0 3.886562 -1.012092 -0.719760 13 8 0 4.842525 1.661383 -0.358942 14 8 0 3.454481 1.743099 1.414124 15 1 0 -2.662549 0.538161 1.330530 16 1 0 -1.143819 0.491759 -0.621924 17 1 0 -2.147470 -0.718340 -1.421291 18 1 0 -4.667638 -0.699568 1.292240 19 1 0 -4.278527 -1.424102 -0.126317 20 1 0 -5.259439 2.367763 -0.168284 21 1 0 1.143821 0.491734 0.621945 22 1 0 2.147480 -0.718376 1.421283 23 1 0 2.662537 0.538192 -1.330515 24 1 0 4.667628 -0.699533 -1.292277 25 1 0 4.278533 -1.424106 0.126265 26 1 0 5.259384 2.367817 0.168273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8801974 0.1996974 0.1763780 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1116.8577572321 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64497458 A.U. after 11 cycles Convg = 0.2494D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000774889 RMS 0.000181967 Step number 15 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.51D+00 RLast= 8.67D-02 DXMaxT set to 8.82D-01 Eigenvalues --- 0.00000 0.00230 0.00231 0.00294 0.00558 Eigenvalues --- 0.00731 0.00757 0.01364 0.01920 0.01968 Eigenvalues --- 0.03192 0.03928 0.03976 0.04191 0.04247 Eigenvalues --- 0.04394 0.04395 0.04891 0.05011 0.05333 Eigenvalues --- 0.05396 0.05658 0.06001 0.06623 0.06816 Eigenvalues --- 0.10993 0.11120 0.13603 0.14159 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16171 0.17205 Eigenvalues --- 0.17453 0.19107 0.19214 0.20843 0.21885 Eigenvalues --- 0.21972 0.23002 0.24461 0.24999 0.25000 Eigenvalues --- 0.25008 0.25286 0.26208 0.27204 0.27284 Eigenvalues --- 0.28397 0.33890 0.34080 0.34386 0.34477 Eigenvalues --- 0.34484 0.34594 0.34627 0.35095 0.35429 Eigenvalues --- 0.37626 0.43656 0.43929 0.43945 0.43952 Eigenvalues --- 0.47290 0.52092 0.76628 0.92227 0.94348 Eigenvalues --- 0.98669 5.865501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 6.07291 -5.07291 Cosine: 0.862 > 0.500 Length: 3.683 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.06954893 RMS(Int)= 0.00517842 Iteration 2 RMS(Cart)= 0.00574803 RMS(Int)= 0.00003427 Iteration 3 RMS(Cart)= 0.00003437 RMS(Int)= 0.00002599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002599 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88780 -0.00001 0.00134 0.00030 0.00165 2.88945 R2 2.89691 0.00059 0.00131 0.00045 0.00176 2.89867 R3 2.76952 -0.00027 -0.00041 -0.00024 -0.00065 2.76887 R4 2.07502 -0.00000 0.00158 0.00043 0.00201 2.07704 R5 3.49619 0.00017 -0.00051 -0.00012 -0.00063 3.49556 R6 2.06391 -0.00007 -0.00033 -0.00011 -0.00044 2.06347 R7 2.06788 -0.00001 0.00100 0.00026 0.00126 2.06914 R8 2.56895 -0.00024 0.00087 0.00012 0.00100 2.56994 R9 2.28737 0.00036 -0.00076 -0.00016 -0.00092 2.28644 R10 1.92301 -0.00002 0.00024 0.00005 0.00030 1.92330 R11 1.92637 -0.00002 0.00033 0.00008 0.00041 1.92678 R12 3.94838 -0.00023 0.00448 0.00104 0.00553 3.95391 R13 1.84263 0.00077 0.00319 0.00083 0.00402 1.84665 R14 3.49619 0.00017 -0.00051 -0.00013 -0.00063 3.49556 R15 2.88780 -0.00001 0.00134 0.00031 0.00165 2.88945 R16 2.06391 -0.00007 -0.00033 -0.00011 -0.00044 2.06347 R17 2.06788 -0.00001 0.00099 0.00026 0.00125 2.06914 R18 2.89691 0.00059 0.00131 0.00045 0.00176 2.89867 R19 2.76952 -0.00027 -0.00041 -0.00024 -0.00065 2.76887 R20 2.07502 -0.00001 0.00158 0.00043 0.00201 2.07704 R21 2.56894 -0.00024 0.00087 0.00012 0.00100 2.56994 R22 2.28737 0.00036 -0.00076 -0.00016 -0.00093 2.28644 R23 1.92301 -0.00002 0.00024 0.00005 0.00030 1.92330 R24 1.92637 -0.00002 0.00034 0.00008 0.00041 1.92678 R25 1.84263 0.00077 0.00319 0.00083 0.00402 1.84665 A1 1.92141 -0.00001 -0.00262 -0.00072 -0.00343 1.91797 A2 1.92979 0.00000 0.00086 0.00018 0.00099 1.93079 A3 1.90273 0.00000 -0.00371 -0.00103 -0.00479 1.89794 A4 1.98227 0.00001 0.01380 0.00378 0.01759 1.99986 A5 1.86307 -0.00004 -0.00765 -0.00209 -0.00976 1.85331 A6 1.86101 0.00004 -0.00158 -0.00037 -0.00191 1.85910 A7 1.90811 0.00017 -0.00029 -0.00010 -0.00039 1.90772 A8 1.92027 -0.00001 0.00043 0.00013 0.00056 1.92082 A9 1.93304 -0.00006 0.00029 0.00004 0.00033 1.93337 A10 1.91042 -0.00011 0.00265 0.00066 0.00331 1.91373 A11 1.91481 -0.00009 -0.00081 -0.00028 -0.00109 1.91373 A12 1.87692 0.00009 -0.00225 -0.00045 -0.00269 1.87423 A13 1.93485 -0.00009 0.00275 0.00071 0.00340 1.93825 A14 2.21178 -0.00036 -0.00060 -0.00028 -0.00094 2.21085 A15 2.13648 0.00045 -0.00196 -0.00039 -0.00241 2.13407 A16 1.92313 0.00011 -0.00266 -0.00064 -0.00332 1.91981 A17 1.92540 0.00001 -0.00197 -0.00048 -0.00246 1.92294 A18 1.87123 -0.00003 -0.00422 -0.00109 -0.00534 1.86589 A19 1.77893 -0.00004 0.00181 0.00042 0.00223 1.78116 A20 1.85198 0.00049 -0.00488 -0.00113 -0.00602 1.84596 A21 1.77893 -0.00004 0.00182 0.00040 0.00222 1.78114 A22 1.90811 0.00017 -0.00029 -0.00010 -0.00039 1.90772 A23 1.91042 -0.00011 0.00264 0.00066 0.00330 1.91372 A24 1.91482 -0.00009 -0.00080 -0.00028 -0.00108 1.91374 A25 1.92026 -0.00001 0.00043 0.00012 0.00055 1.92081 A26 1.93304 -0.00006 0.00028 0.00005 0.00034 1.93338 A27 1.87692 0.00009 -0.00225 -0.00044 -0.00269 1.87423 A28 1.92141 -0.00001 -0.00261 -0.00072 -0.00343 1.91797 A29 1.92979 0.00000 0.00085 0.00019 0.00100 1.93079 A30 1.90274 0.00000 -0.00371 -0.00103 -0.00478 1.89795 A31 1.98226 0.00001 0.01380 0.00378 0.01759 1.99985 A32 1.86308 -0.00004 -0.00764 -0.00210 -0.00977 1.85331 A33 1.86101 0.00004 -0.00158 -0.00037 -0.00191 1.85910 A34 1.93485 -0.00009 0.00275 0.00071 0.00340 1.93824 A35 2.21178 -0.00036 -0.00060 -0.00028 -0.00094 2.21085 A36 2.13648 0.00045 -0.00196 -0.00039 -0.00241 2.13407 A37 1.92313 0.00011 -0.00266 -0.00064 -0.00332 1.91982 A38 1.92540 0.00001 -0.00197 -0.00047 -0.00246 1.92294 A39 1.87123 -0.00002 -0.00423 -0.00109 -0.00534 1.86589 A40 1.85198 0.00049 -0.00488 -0.00113 -0.00601 1.84596 D1 3.11792 -0.00003 -0.02404 -0.00515 -0.02917 3.08875 D2 1.01942 0.00001 -0.02738 -0.00598 -0.03334 0.98607 D3 -1.05331 -0.00006 -0.02505 -0.00554 -0.03057 -1.08388 D4 -0.96080 -0.00003 -0.00748 -0.00065 -0.00815 -0.96896 D5 -3.05930 0.00001 -0.01083 -0.00148 -0.01233 -3.07163 D6 1.15115 -0.00006 -0.00850 -0.00104 -0.00955 1.14160 D7 1.07972 0.00003 -0.01112 -0.00161 -0.01274 1.06698 D8 -1.01878 0.00007 -0.01447 -0.00244 -0.01692 -1.03570 D9 -3.09151 -0.00000 -0.01214 -0.00200 -0.01414 -3.10565 D10 3.11799 -0.00003 -0.10996 -0.02931 -0.13928 2.97870 D11 -0.01114 -0.00003 -0.12470 -0.03335 -0.15806 -0.16919 D12 0.94341 -0.00003 -0.11932 -0.03181 -0.15116 0.79225 D13 -2.18571 -0.00003 -0.13405 -0.03585 -0.16993 -2.35564 D14 -1.10240 -0.00006 -0.12022 -0.03214 -0.15231 -1.25471 D15 2.05166 -0.00006 -0.13495 -0.03617 -0.17109 1.88058 D16 3.11249 -0.00002 0.00806 0.00174 0.00976 3.12225 D17 -1.10794 0.00003 -0.00000 -0.00029 -0.00032 -1.10827 D18 -1.00065 -0.00002 0.01563 0.00378 0.01943 -0.98122 D19 1.06210 0.00002 0.00757 0.00175 0.00935 1.07145 D20 1.04636 -0.00005 0.01297 0.00310 0.01607 1.06243 D21 3.10911 0.00000 0.00491 0.00107 0.00599 3.11511 D22 -2.81768 0.00000 -0.00062 0.00013 -0.00050 -2.81818 D23 -0.71316 0.00003 0.00136 0.00063 0.00199 -0.71117 D24 1.34251 0.00002 -0.00028 0.00031 0.00003 1.34254 D25 -3.12870 -0.00001 -0.02282 -0.00622 -0.02903 3.12546 D26 0.00106 -0.00001 -0.00882 -0.00239 -0.01121 -0.01015 D27 1.47954 -0.00001 -0.00713 -0.00261 -0.00974 1.46981 D28 -2.81766 0.00000 -0.00112 0.00050 -0.00062 -2.81828 D29 -0.71315 0.00003 0.00087 0.00099 0.00185 -0.71129 D30 1.34252 0.00002 -0.00078 0.00067 -0.00010 1.34242 D31 3.11793 -0.00003 -0.02408 -0.00512 -0.02918 3.08876 D32 -0.96080 -0.00003 -0.00754 -0.00061 -0.00816 -0.96896 D33 1.07972 0.00003 -0.01118 -0.00157 -0.01275 1.06697 D34 1.01943 0.00001 -0.02742 -0.00594 -0.03334 0.98609 D35 -3.05930 0.00001 -0.01088 -0.00143 -0.01233 -3.07163 D36 -1.01877 0.00007 -0.01452 -0.00239 -0.01691 -1.03569 D37 -1.05329 -0.00006 -0.02509 -0.00550 -0.03056 -1.08386 D38 1.15116 -0.00006 -0.00855 -0.00099 -0.00955 1.14161 D39 -3.09150 -0.00000 -0.01219 -0.00195 -0.01414 -3.10564 D40 3.11809 -0.00003 -0.10992 -0.02933 -0.13926 2.97884 D41 -0.01104 -0.00003 -0.12460 -0.03329 -0.15790 -0.16893 D42 0.94353 -0.00003 -0.11927 -0.03184 -0.15114 0.79239 D43 -2.18560 -0.00003 -0.13395 -0.03579 -0.16977 -2.35538 D44 -1.10229 -0.00006 -0.12017 -0.03215 -0.15228 -1.25457 D45 2.05177 -0.00006 -0.13485 -0.03611 -0.17092 1.88085 D46 3.11249 -0.00002 0.00805 0.00176 0.00977 3.12225 D47 -1.10794 0.00003 -0.00002 -0.00027 -0.00032 -1.10826 D48 -1.00066 -0.00002 0.01561 0.00380 0.01944 -0.98122 D49 1.06210 0.00002 0.00754 0.00177 0.00935 1.07145 D50 1.04635 -0.00005 0.01296 0.00311 0.01607 1.06242 D51 3.10911 0.00000 0.00489 0.00108 0.00599 3.11510 D52 -3.12869 -0.00000 -0.02278 -0.00618 -0.02895 3.12555 D53 0.00107 -0.00001 -0.00883 -0.00242 -0.01126 -0.01018 Item Value Threshold Converged? Maximum Force 0.000775 0.002500 YES RMS Force 0.000182 0.001667 YES Maximum Displacement 0.428510 0.010000 NO RMS Displacement 0.069575 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529029 0.000000 3 C 1.533912 2.507355 0.000000 4 N 1.465222 2.462359 2.523847 0.000000 5 S 2.762178 1.849772 4.152827 3.045558 0.000000 6 O 2.387711 3.707392 1.359954 2.817558 5.147965 7 O 2.456356 2.822893 1.209934 3.571998 4.647829 8 S 4.434511 3.068522 5.530314 5.017539 2.092319 9 C 4.871299 3.753963 5.836410 5.765622 3.068499 10 C 6.098270 4.871384 6.853153 7.097525 4.434515 11 C 6.853115 5.836478 7.484732 7.972394 5.530309 12 N 7.097534 5.765714 7.972456 7.919661 5.017525 13 O 8.096053 7.005928 8.644182 9.233667 6.737522 14 O 6.653975 5.873797 7.259934 7.805434 5.623267 15 H 1.099121 2.150832 2.121541 2.066579 2.931773 16 H 2.162258 1.091941 2.716952 3.404919 2.443836 17 H 2.173575 1.094941 2.774317 2.771674 2.445939 18 H 2.050042 3.351224 2.717777 1.017768 3.956778 19 H 2.053540 2.699995 2.758678 1.019608 3.417880 20 H 3.219169 4.378427 1.877918 3.739503 5.959853 21 H 4.193328 3.261841 5.025931 5.262866 3.016481 22 H 5.338796 4.401005 6.445001 6.091416 3.367934 23 H 5.956538 4.655906 6.516342 7.039496 4.590347 24 H 7.924988 6.568473 8.692630 8.809053 5.962818 25 H 7.473140 6.230849 8.468657 8.210929 5.238104 26 H 8.598392 7.622294 9.087389 9.781605 7.407100 6 7 8 9 10 6 O 0.000000 7 O 2.251802 0.000000 8 S 6.737531 5.623270 0.000000 9 C 7.005879 5.873684 1.849769 0.000000 10 C 8.096105 6.653981 2.762175 1.529030 0.000000 11 C 8.644204 7.259874 4.152822 2.507353 1.533910 12 N 9.233726 7.805500 3.045569 2.462368 1.465225 13 O 9.837249 8.302229 5.147957 3.707397 2.387701 14 O 8.302314 7.129573 4.647819 2.822871 2.456355 15 H 2.704763 3.041234 4.590281 4.655735 5.956429 16 H 4.020021 2.675199 3.016461 3.261850 4.193416 17 H 3.974193 2.864251 3.368030 4.401090 5.338996 18 H 2.495805 3.887835 5.962816 6.568347 7.924942 19 H 3.085989 3.627020 5.238159 6.230810 7.473202 20 H 0.977206 2.273039 7.407103 7.622222 8.598429 21 H 6.161728 5.055735 2.443831 1.091944 2.162253 22 H 7.507008 6.637230 2.445943 1.094939 2.173583 23 H 7.817062 6.142769 2.931779 2.150841 1.099121 24 H 9.980812 8.415413 3.956791 3.351233 2.050047 25 H 9.671963 8.420238 3.417893 2.700005 2.053545 26 H 10.220564 8.747986 5.959846 4.378429 3.219163 11 12 13 14 15 11 C 0.000000 12 N 2.523834 0.000000 13 O 1.359954 2.817587 0.000000 14 O 1.209933 3.571920 2.251805 0.000000 15 H 6.516189 7.039386 7.816895 6.142645 0.000000 16 H 5.026027 5.262951 6.161783 5.055924 2.477744 17 H 6.445180 6.091639 7.507176 6.637445 3.068654 18 H 8.692521 8.809015 9.980704 8.415293 2.358597 19 H 8.468668 8.211013 9.671980 8.420244 2.928647 20 H 9.087385 9.781666 10.220535 8.748049 3.549997 21 H 2.716952 3.404924 4.019994 2.675256 3.875794 22 H 2.774312 2.771696 3.974242 2.864130 4.963309 23 H 2.121541 2.066580 2.704685 3.041322 5.962620 24 H 2.717764 1.017769 2.495823 3.887771 7.889553 25 H 2.758663 1.019609 3.086067 3.626871 7.309164 26 H 1.877920 3.739495 0.977206 2.273048 8.225856 16 17 18 19 20 16 H 0.000000 17 H 1.762308 0.000000 18 H 4.183016 3.699176 0.000000 19 H 3.703770 2.586797 1.636781 0.000000 20 H 4.544636 4.534642 3.432148 3.876612 0.000000 21 H 2.601578 4.054876 5.983871 5.806404 6.737264 22 H 4.054825 5.147407 6.829226 6.656843 8.194180 23 H 3.875949 4.963601 7.889637 7.309344 8.226012 24 H 5.983987 6.829497 9.703177 9.066297 10.468063 25 H 5.806454 6.657006 9.066165 8.576928 10.281428 26 H 6.737362 8.194371 10.467949 10.281446 10.572803 21 22 23 24 25 21 H 0.000000 22 H 1.762307 0.000000 23 H 2.477742 3.068664 0.000000 24 H 4.183018 3.699196 2.358597 0.000000 25 H 3.703780 2.586823 2.928650 1.636782 0.000000 26 H 4.544630 4.534660 3.549966 3.432129 3.876619 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.026006 0.109442 0.374754 2 6 0 -1.822822 -0.352835 -0.447789 3 6 0 -3.727307 1.274175 -0.335501 4 7 0 -3.898384 -1.023425 0.694822 5 16 0 -0.936591 -1.694895 0.466063 6 8 0 -4.911553 1.570133 0.264035 7 8 0 -3.320126 1.884191 -1.297802 8 16 0 0.936599 -1.694882 -0.466117 9 6 0 1.822765 -0.352770 0.447717 10 6 0 3.026029 0.109431 -0.374755 11 6 0 3.727289 1.274195 0.335484 12 7 0 3.898433 -1.023466 -0.694661 13 8 0 4.911510 1.570194 -0.264081 14 8 0 3.320156 1.884120 1.297863 15 1 0 -2.666144 0.507531 1.333968 16 1 0 -1.143361 0.484333 -0.620466 17 1 0 -2.141471 -0.723073 -1.427729 18 1 0 -4.685777 -0.708285 1.257452 19 1 0 -4.285482 -1.421751 -0.160217 20 1 0 -5.281145 2.324052 -0.235903 21 1 0 1.143300 0.484426 0.620256 22 1 0 2.141310 -0.722929 1.427719 23 1 0 2.666268 0.507457 -1.334032 24 1 0 4.685881 -0.708372 -1.257239 25 1 0 4.285450 -1.421735 0.160443 26 1 0 5.281126 2.324077 0.235894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8836599 0.2014341 0.1761876 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1117.2299614314 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64504668 A.U. after 13 cycles Convg = 0.5857D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001217321 RMS 0.000387755 Step number 16 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 5.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00230 0.00231 0.00282 0.00552 Eigenvalues --- 0.00731 0.00739 0.01364 0.01960 0.01968 Eigenvalues --- 0.02574 0.03937 0.03976 0.04248 0.04268 Eigenvalues --- 0.04301 0.04301 0.04707 0.04887 0.05308 Eigenvalues --- 0.05396 0.05656 0.05951 0.06595 0.06798 Eigenvalues --- 0.10937 0.10991 0.12560 0.13604 0.14512 Eigenvalues --- 0.15978 0.16000 0.16000 0.16000 0.16474 Eigenvalues --- 0.17486 0.17657 0.19309 0.19484 0.21433 Eigenvalues --- 0.21966 0.22611 0.23293 0.25000 0.25000 Eigenvalues --- 0.25009 0.25286 0.26082 0.26899 0.27284 Eigenvalues --- 0.28375 0.31922 0.34018 0.34386 0.34470 Eigenvalues --- 0.34478 0.34584 0.34627 0.35429 0.35712 Eigenvalues --- 0.37626 0.43162 0.43929 0.43945 0.43952 Eigenvalues --- 0.45512 0.47578 0.76628 0.92227 0.94348 Eigenvalues --- 0.98238 6.394701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.63395 3.75585 -3.38980 Cosine: 0.681 > 0.500 Length: 1.895 GDIIS step was calculated using 3 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02451860 RMS(Int)= 0.00063835 Iteration 2 RMS(Cart)= 0.00071809 RMS(Int)= 0.00002013 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00002013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88945 -0.00018 0.00029 0.00040 0.00070 2.89014 R2 2.89867 0.00065 0.00023 0.00049 0.00072 2.89939 R3 2.76887 -0.00106 -0.00004 -0.00040 -0.00044 2.76843 R4 2.07704 -0.00007 0.00032 0.00028 0.00060 2.07764 R5 3.49556 0.00001 -0.00011 -0.00001 -0.00012 3.49544 R6 2.06347 -0.00019 -0.00006 -0.00005 -0.00011 2.06336 R7 2.06914 -0.00009 0.00021 0.00025 0.00045 2.06959 R8 2.56994 -0.00053 0.00022 -0.00006 0.00016 2.57010 R9 2.28644 0.00099 -0.00017 -0.00010 -0.00027 2.28617 R10 1.92330 -0.00013 0.00005 0.00006 0.00011 1.92341 R11 1.92678 -0.00014 0.00007 0.00007 0.00014 1.92692 R12 3.95391 -0.00122 0.00097 0.00082 0.00179 3.95570 R13 1.84665 -0.00110 0.00066 0.00084 0.00150 1.84815 R14 3.49556 0.00001 -0.00011 -0.00001 -0.00012 3.49544 R15 2.88945 -0.00018 0.00029 0.00040 0.00070 2.89015 R16 2.06347 -0.00019 -0.00006 -0.00005 -0.00011 2.06336 R17 2.06914 -0.00009 0.00021 0.00025 0.00045 2.06959 R18 2.89867 0.00065 0.00023 0.00049 0.00072 2.89939 R19 2.76887 -0.00107 -0.00004 -0.00040 -0.00044 2.76844 R20 2.07704 -0.00007 0.00032 0.00028 0.00060 2.07764 R21 2.56994 -0.00053 0.00022 -0.00006 0.00016 2.57010 R22 2.28644 0.00099 -0.00017 -0.00010 -0.00027 2.28617 R23 1.92330 -0.00013 0.00005 0.00006 0.00011 1.92342 R24 1.92678 -0.00015 0.00007 0.00007 0.00014 1.92693 R25 1.84665 -0.00110 0.00066 0.00084 0.00150 1.84815 A1 1.91797 0.00014 -0.00049 -0.00065 -0.00122 1.91675 A2 1.93079 -0.00004 0.00021 0.00010 0.00028 1.93107 A3 1.89794 -0.00010 -0.00073 -0.00095 -0.00171 1.89623 A4 1.99986 -0.00013 0.00278 0.00303 0.00582 2.00569 A5 1.85331 -0.00004 -0.00154 -0.00189 -0.00345 1.84986 A6 1.85910 0.00018 -0.00036 0.00010 -0.00022 1.85888 A7 1.90772 0.00033 -0.00005 0.00001 -0.00005 1.90768 A8 1.92082 -0.00020 0.00008 -0.00010 -0.00002 1.92081 A9 1.93337 -0.00018 0.00007 -0.00021 -0.00014 1.93323 A10 1.91373 -0.00015 0.00056 0.00068 0.00124 1.91497 A11 1.91373 -0.00016 -0.00014 -0.00033 -0.00047 1.91325 A12 1.87423 0.00035 -0.00052 -0.00004 -0.00055 1.87368 A13 1.93825 0.00009 0.00059 0.00124 0.00178 1.94004 A14 2.21085 -0.00091 -0.00006 -0.00100 -0.00111 2.20974 A15 2.13407 0.00082 -0.00043 -0.00024 -0.00071 2.13335 A16 1.91981 0.00032 -0.00057 -0.00019 -0.00077 1.91905 A17 1.92294 0.00003 -0.00042 -0.00040 -0.00083 1.92211 A18 1.86589 -0.00003 -0.00087 -0.00100 -0.00188 1.86401 A19 1.78116 -0.00061 0.00040 0.00051 0.00091 1.78207 A20 1.84596 0.00113 -0.00106 -0.00097 -0.00203 1.84393 A21 1.78114 -0.00061 0.00040 0.00051 0.00091 1.78206 A22 1.90772 0.00033 -0.00005 0.00000 -0.00005 1.90768 A23 1.91372 -0.00015 0.00056 0.00068 0.00124 1.91496 A24 1.91374 -0.00016 -0.00014 -0.00033 -0.00047 1.91326 A25 1.92081 -0.00020 0.00009 -0.00010 -0.00001 1.92080 A26 1.93338 -0.00018 0.00007 -0.00021 -0.00014 1.93324 A27 1.87423 0.00035 -0.00052 -0.00004 -0.00056 1.87367 A28 1.91797 0.00014 -0.00049 -0.00065 -0.00122 1.91675 A29 1.93079 -0.00004 0.00021 0.00010 0.00027 1.93107 A30 1.89795 -0.00010 -0.00073 -0.00095 -0.00171 1.89624 A31 1.99985 -0.00013 0.00278 0.00303 0.00582 2.00567 A32 1.85331 -0.00004 -0.00153 -0.00189 -0.00344 1.84987 A33 1.85910 0.00018 -0.00036 0.00010 -0.00022 1.85888 A34 1.93824 0.00009 0.00059 0.00124 0.00178 1.94003 A35 2.21085 -0.00091 -0.00006 -0.00100 -0.00111 2.20974 A36 2.13407 0.00082 -0.00043 -0.00024 -0.00071 2.13336 A37 1.91982 0.00032 -0.00057 -0.00019 -0.00077 1.91905 A38 1.92294 0.00003 -0.00042 -0.00040 -0.00083 1.92211 A39 1.86589 -0.00003 -0.00087 -0.00100 -0.00188 1.86400 A40 1.84596 0.00113 -0.00106 -0.00097 -0.00203 1.84393 D1 3.08875 0.00004 -0.00538 -0.00417 -0.00954 3.07921 D2 0.98607 0.00015 -0.00609 -0.00495 -0.01103 0.97505 D3 -1.08388 -0.00005 -0.00555 -0.00471 -0.01024 -1.09413 D4 -0.96896 -0.00005 -0.00202 -0.00063 -0.00266 -0.97162 D5 -3.07163 0.00005 -0.00273 -0.00141 -0.00415 -3.07578 D6 1.14160 -0.00015 -0.00218 -0.00117 -0.00337 1.13823 D7 1.06698 0.00008 -0.00277 -0.00101 -0.00378 1.06320 D8 -1.03570 0.00018 -0.00348 -0.00179 -0.00527 -1.04097 D9 -3.10565 -0.00001 -0.00294 -0.00155 -0.00448 -3.11014 D10 2.97870 0.00001 -0.02250 -0.02739 -0.04989 2.92881 D11 -0.16919 -0.00011 -0.02547 -0.02929 -0.05477 -0.22396 D12 0.79225 0.00005 -0.02440 -0.02933 -0.05375 0.73850 D13 -2.35564 -0.00007 -0.02737 -0.03123 -0.05862 -2.41427 D14 -1.25471 -0.00007 -0.02458 -0.02991 -0.05445 -1.30917 D15 1.88058 -0.00019 -0.02755 -0.03180 -0.05933 1.82125 D16 3.12225 -0.00014 0.00181 0.00081 0.00259 3.12484 D17 -1.10827 0.00003 0.00012 -0.00077 -0.00067 -1.10894 D18 -0.98122 -0.00009 0.00333 0.00238 0.00572 -0.97550 D19 1.07145 0.00008 0.00163 0.00080 0.00246 1.07391 D20 1.06243 -0.00010 0.00278 0.00183 0.00462 1.06705 D21 3.11511 0.00007 0.00109 0.00025 0.00135 3.11646 D22 -2.81818 0.00007 -0.00023 -0.00117 -0.00140 -2.81958 D23 -0.71117 -0.00007 0.00018 -0.00087 -0.00069 -0.71186 D24 1.34254 0.00018 -0.00020 -0.00071 -0.00091 1.34164 D25 3.12546 -0.00003 -0.00462 -0.00450 -0.00912 3.11635 D26 -0.01015 0.00009 -0.00179 -0.00270 -0.00449 -0.01464 D27 1.46981 0.00020 -0.00120 -0.00059 -0.00179 1.46802 D28 -2.81828 0.00007 -0.00052 -0.00121 -0.00173 -2.82001 D29 -0.71129 -0.00006 -0.00010 -0.00091 -0.00100 -0.71230 D30 1.34242 0.00018 -0.00048 -0.00075 -0.00123 1.34119 D31 3.08876 0.00005 -0.00541 -0.00417 -0.00957 3.07919 D32 -0.96896 -0.00005 -0.00205 -0.00063 -0.00269 -0.97166 D33 1.06697 0.00008 -0.00280 -0.00101 -0.00382 1.06316 D34 0.98609 0.00015 -0.00612 -0.00495 -0.01105 0.97504 D35 -3.07163 0.00005 -0.00276 -0.00141 -0.00418 -3.07581 D36 -1.03569 0.00018 -0.00351 -0.00179 -0.00530 -1.04099 D37 -1.08386 -0.00005 -0.00558 -0.00471 -0.01027 -1.09413 D38 1.14161 -0.00015 -0.00221 -0.00117 -0.00340 1.13821 D39 -3.10564 -0.00001 -0.00297 -0.00155 -0.00452 -3.11016 D40 2.97884 0.00001 -0.02247 -0.02736 -0.04985 2.92899 D41 -0.16893 -0.00011 -0.02546 -0.02929 -0.05476 -0.22369 D42 0.79239 0.00006 -0.02437 -0.02930 -0.05369 0.73870 D43 -2.35538 -0.00007 -0.02736 -0.03122 -0.05861 -2.41398 D44 -1.25457 -0.00007 -0.02456 -0.02988 -0.05440 -1.30897 D45 1.88085 -0.00019 -0.02754 -0.03180 -0.05931 1.82154 D46 3.12225 -0.00014 0.00180 0.00081 0.00258 3.12483 D47 -1.10826 0.00003 0.00010 -0.00077 -0.00069 -1.10895 D48 -0.98122 -0.00010 0.00332 0.00237 0.00571 -0.97552 D49 1.07145 0.00008 0.00162 0.00080 0.00244 1.07389 D50 1.06242 -0.00010 0.00278 0.00183 0.00460 1.06703 D51 3.11510 0.00007 0.00108 0.00025 0.00134 3.11644 D52 3.12555 -0.00003 -0.00462 -0.00451 -0.00913 3.11642 D53 -0.01018 0.00010 -0.00178 -0.00268 -0.00447 -0.01465 Item Value Threshold Converged? Maximum Force 0.001217 0.002500 YES RMS Force 0.000388 0.001667 YES Maximum Displacement 0.149096 0.010000 NO RMS Displacement 0.024514 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529399 0.000000 3 C 1.534293 2.506893 0.000000 4 N 1.464991 2.462716 2.528682 0.000000 5 S 2.762365 1.849706 4.152356 3.047724 0.000000 6 O 2.389554 3.703656 1.360038 2.804237 5.148476 7 O 2.455909 2.825871 1.209789 3.590236 4.646502 8 S 4.436787 3.070358 5.530116 5.020353 2.093266 9 C 4.874461 3.755274 5.832220 5.770465 3.070344 10 C 6.103684 4.874779 6.851461 7.103261 4.436867 11 C 6.851328 5.832485 7.471194 7.973197 5.530186 12 N 7.103247 5.770755 7.973370 7.925407 5.020300 13 O 8.114415 7.022707 8.661253 9.248242 6.740585 14 O 6.626690 5.844742 7.207891 7.789086 5.618533 15 H 1.099438 2.150123 2.119465 2.066448 2.928567 16 H 2.162527 1.091883 2.711108 3.405198 2.444699 17 H 2.173983 1.095181 2.778370 2.770589 2.445679 18 H 2.049357 3.351321 2.721014 1.017827 3.959439 19 H 2.052827 2.700009 2.765087 1.019684 3.421291 20 H 3.220313 4.374669 1.877175 3.735274 5.959424 21 H 4.198384 3.264146 5.021272 5.269971 3.020112 22 H 5.340120 4.400929 6.438843 6.095532 3.368797 23 H 5.962426 4.658852 6.516435 7.043987 4.590714 24 H 7.931900 6.574668 8.694818 8.815628 5.966182 25 H 7.477135 6.234803 8.467133 8.216197 5.240991 26 H 8.606917 7.629378 9.089953 9.788881 7.407209 6 7 8 9 10 6 O 0.000000 7 O 2.251311 0.000000 8 S 6.740516 5.618469 0.000000 9 C 7.022390 5.844539 1.849705 0.000000 10 C 8.114477 6.626942 2.762362 1.529400 0.000000 11 C 8.661153 7.208026 4.152352 2.506894 1.534290 12 N 9.248329 7.789435 3.047749 2.462721 1.464994 13 O 9.881685 8.290335 5.148473 3.703670 2.389544 14 O 8.290080 7.023580 4.646490 2.825846 2.455909 15 H 2.729812 3.019158 4.590440 4.658244 5.962050 16 H 4.023414 2.655229 3.019937 3.264127 4.198685 17 H 3.957347 2.893368 3.369075 4.401220 5.340827 18 H 2.484307 3.900828 5.966182 6.574255 7.931778 19 H 3.055093 3.662128 5.241185 6.234701 7.477405 20 H 0.977999 2.270608 7.407135 7.629068 8.607020 21 H 6.184080 5.017878 2.444693 1.091885 2.162527 22 H 7.525230 6.603902 2.445686 1.095179 2.173988 23 H 7.833156 6.121364 2.928552 2.150130 1.099437 24 H 9.996711 8.400377 3.959456 3.351326 2.049362 25 H 9.686903 8.399208 3.421343 2.700020 2.052831 26 H 10.255838 8.713748 5.959422 4.374680 3.220308 11 12 13 14 15 11 C 0.000000 12 N 2.528667 0.000000 13 O 1.360038 2.804281 0.000000 14 O 1.209788 3.590157 2.251314 0.000000 15 H 6.515908 7.043565 7.832671 6.120735 0.000000 16 H 5.021600 5.270224 6.184426 5.018224 2.478652 17 H 6.439473 6.096279 7.525959 6.604413 3.068490 18 H 8.694469 8.815491 9.996446 8.399826 2.359497 19 H 8.467223 8.216498 9.687113 8.399100 2.928336 20 H 9.089892 9.789041 10.255892 8.713521 3.564337 21 H 2.711105 3.405203 4.023385 2.655268 3.881394 22 H 2.778378 2.770587 3.957427 2.893258 4.962928 23 H 2.119471 2.066449 2.729715 3.019261 5.970102 24 H 2.721005 1.017827 2.484341 3.900774 7.895088 25 H 2.765058 1.019686 3.055190 3.661962 7.310595 26 H 1.877177 3.735280 0.977999 2.270618 8.233213 16 17 18 19 20 16 H 0.000000 17 H 1.762095 0.000000 18 H 4.182903 3.697715 0.000000 19 H 3.702671 2.585055 1.635747 0.000000 20 H 4.542454 4.523786 3.429658 3.861962 0.000000 21 H 2.603699 4.055665 5.992082 5.811793 6.747392 22 H 4.055449 5.146831 6.834606 6.660745 8.201846 23 H 3.881934 4.963936 7.895411 7.311272 8.233740 24 H 5.992451 6.835513 9.710407 9.072505 10.476565 25 H 5.811909 6.661287 9.072036 8.582764 10.288256 26 H 6.747772 8.202554 10.476205 10.288391 10.595590 21 22 23 24 25 21 H 0.000000 22 H 1.762094 0.000000 23 H 2.478667 3.068498 0.000000 24 H 4.182908 3.697720 2.359493 0.000000 25 H 3.702675 2.585059 2.928338 1.635746 0.000000 26 H 4.542441 4.523838 3.564292 3.429658 3.861983 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.028685 0.105365 -0.374779 2 6 0 1.823712 -0.354395 0.447243 3 6 0 3.721089 1.279774 0.329064 4 7 0 3.902362 -1.027896 -0.688793 5 16 0 0.937437 -1.697171 -0.465381 6 8 0 4.935635 1.537628 -0.225998 7 8 0 3.281755 1.929149 1.250415 8 16 0 -0.937437 -1.697086 0.465536 9 6 0 -1.823532 -0.354142 -0.447015 10 6 0 -3.028803 0.105299 0.374751 11 6 0 -3.721069 1.279852 -0.328984 12 7 0 -3.902517 -1.028111 0.688141 13 8 0 -4.935711 1.537595 0.225918 14 8 0 -3.281605 1.929354 -1.250181 15 1 0 2.668847 0.498246 -1.336510 16 1 0 1.145636 0.484044 0.618826 17 1 0 2.141030 -0.723912 1.428155 18 1 0 4.691749 -0.713127 -1.248936 19 1 0 4.288107 -1.421813 0.168987 20 1 0 5.291257 2.306407 0.262872 21 1 0 -1.145466 0.484401 -0.618146 22 1 0 -2.140500 -0.723410 -1.428131 23 1 0 -2.669315 0.497922 1.336717 24 1 0 -4.692104 -0.713560 1.248126 25 1 0 -4.287965 -1.421789 -0.169883 26 1 0 -5.291280 2.306430 -0.262902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8862500 0.2018070 0.1759776 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1117.2476466387 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64506854 A.U. after 15 cycles Convg = 0.6133D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001781089 RMS 0.000494052 Step number 17 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 1.95D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00230 0.00231 0.00255 0.00524 Eigenvalues --- 0.00655 0.00731 0.01364 0.01694 0.01969 Eigenvalues --- 0.02002 0.03970 0.03976 0.04160 0.04265 Eigenvalues --- 0.04270 0.04315 0.04794 0.04886 0.05306 Eigenvalues --- 0.05416 0.05657 0.05939 0.06586 0.06796 Eigenvalues --- 0.10710 0.10989 0.11299 0.13604 0.14315 Eigenvalues --- 0.15975 0.16000 0.16000 0.16000 0.16497 Eigenvalues --- 0.17452 0.17496 0.19375 0.19532 0.21635 Eigenvalues --- 0.21964 0.23165 0.23391 0.24999 0.25000 Eigenvalues --- 0.25009 0.25286 0.26143 0.26887 0.27284 Eigenvalues --- 0.28540 0.32183 0.34020 0.34386 0.34474 Eigenvalues --- 0.34479 0.34584 0.34627 0.35429 0.35950 Eigenvalues --- 0.37626 0.43020 0.43929 0.43945 0.43952 Eigenvalues --- 0.44922 0.47690 0.76628 0.92227 0.94348 Eigenvalues --- 0.98464 5.770071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.498 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.22273 -1.22273 Cosine: 0.778 > 0.500 Length: 2.127 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04034203 RMS(Int)= 0.00167017 Iteration 2 RMS(Cart)= 0.00194028 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89014 -0.00024 0.00086 0.00054 0.00139 2.89154 R2 2.89939 0.00065 0.00088 0.00040 0.00128 2.90068 R3 2.76843 -0.00132 -0.00053 -0.00079 -0.00132 2.76711 R4 2.07764 -0.00008 0.00073 -0.00011 0.00062 2.07826 R5 3.49544 -0.00006 -0.00015 0.00010 -0.00005 3.49539 R6 2.06336 -0.00022 -0.00014 0.00008 -0.00005 2.06331 R7 2.06959 -0.00013 0.00055 0.00013 0.00068 2.07028 R8 2.57010 -0.00061 0.00019 -0.00039 -0.00020 2.56990 R9 2.28617 0.00123 -0.00033 0.00010 -0.00023 2.28594 R10 1.92341 -0.00018 0.00014 0.00002 0.00016 1.92357 R11 1.92692 -0.00019 0.00018 0.00001 0.00018 1.92710 R12 3.95570 -0.00156 0.00219 0.00026 0.00245 3.95815 R13 1.84815 -0.00178 0.00183 0.00073 0.00256 1.85071 R14 3.49544 -0.00006 -0.00015 0.00010 -0.00005 3.49539 R15 2.89015 -0.00024 0.00085 0.00054 0.00139 2.89154 R16 2.06336 -0.00023 -0.00014 0.00008 -0.00005 2.06331 R17 2.06959 -0.00013 0.00055 0.00013 0.00068 2.07027 R18 2.89939 0.00065 0.00088 0.00040 0.00128 2.90067 R19 2.76844 -0.00132 -0.00053 -0.00078 -0.00132 2.76712 R20 2.07764 -0.00008 0.00073 -0.00011 0.00062 2.07826 R21 2.57010 -0.00061 0.00019 -0.00039 -0.00020 2.56990 R22 2.28617 0.00123 -0.00033 0.00010 -0.00023 2.28594 R23 1.92342 -0.00018 0.00014 0.00002 0.00016 1.92357 R24 1.92693 -0.00019 0.00018 0.00001 0.00018 1.92711 R25 1.84815 -0.00178 0.00183 0.00073 0.00256 1.85071 A1 1.91675 0.00014 -0.00150 -0.00090 -0.00243 1.91432 A2 1.93107 -0.00003 0.00034 -0.00007 0.00026 1.93133 A3 1.89623 -0.00014 -0.00209 -0.00066 -0.00277 1.89346 A4 2.00569 -0.00017 0.00712 0.00113 0.00825 2.01394 A5 1.84986 -0.00002 -0.00421 -0.00063 -0.00486 1.84500 A6 1.85888 0.00021 -0.00027 0.00108 0.00082 1.85971 A7 1.90768 0.00038 -0.00006 0.00033 0.00028 1.90796 A8 1.92081 -0.00026 -0.00002 -0.00074 -0.00076 1.92005 A9 1.93323 -0.00020 -0.00017 -0.00050 -0.00067 1.93256 A10 1.91497 -0.00018 0.00151 0.00038 0.00190 1.91686 A11 1.91325 -0.00018 -0.00058 -0.00023 -0.00081 1.91244 A12 1.87368 0.00043 -0.00068 0.00076 0.00008 1.87376 A13 1.94004 0.00011 0.00218 0.00228 0.00445 1.94449 A14 2.20974 -0.00106 -0.00135 -0.00254 -0.00390 2.20583 A15 2.13335 0.00095 -0.00087 0.00027 -0.00062 2.13274 A16 1.91905 0.00038 -0.00094 0.00068 -0.00026 1.91879 A17 1.92211 0.00005 -0.00101 -0.00000 -0.00102 1.92109 A18 1.86401 -0.00003 -0.00230 -0.00057 -0.00288 1.86113 A19 1.78207 -0.00087 0.00111 0.00042 0.00153 1.78359 A20 1.84393 0.00132 -0.00248 -0.00089 -0.00338 1.84055 A21 1.78206 -0.00087 0.00112 0.00041 0.00153 1.78359 A22 1.90768 0.00039 -0.00006 0.00033 0.00028 1.90795 A23 1.91496 -0.00018 0.00151 0.00038 0.00189 1.91685 A24 1.91326 -0.00018 -0.00058 -0.00023 -0.00081 1.91245 A25 1.92080 -0.00026 -0.00001 -0.00074 -0.00075 1.92005 A26 1.93324 -0.00020 -0.00017 -0.00050 -0.00067 1.93257 A27 1.87367 0.00043 -0.00068 0.00076 0.00008 1.87376 A28 1.91675 0.00014 -0.00149 -0.00090 -0.00242 1.91433 A29 1.93107 -0.00003 0.00034 -0.00007 0.00026 1.93133 A30 1.89624 -0.00014 -0.00209 -0.00065 -0.00276 1.89348 A31 2.00567 -0.00017 0.00712 0.00114 0.00826 2.01392 A32 1.84987 -0.00002 -0.00421 -0.00064 -0.00487 1.84501 A33 1.85888 0.00021 -0.00027 0.00108 0.00082 1.85970 A34 1.94003 0.00011 0.00218 0.00227 0.00445 1.94448 A35 2.20974 -0.00106 -0.00135 -0.00254 -0.00390 2.20585 A36 2.13336 0.00095 -0.00087 0.00027 -0.00061 2.13275 A37 1.91905 0.00037 -0.00094 0.00068 -0.00026 1.91879 A38 1.92211 0.00005 -0.00101 -0.00000 -0.00102 1.92109 A39 1.86400 -0.00003 -0.00230 -0.00057 -0.00288 1.86112 A40 1.84393 0.00132 -0.00248 -0.00089 -0.00337 1.84056 D1 3.07921 0.00006 -0.01166 -0.00315 -0.01481 3.06440 D2 0.97505 0.00020 -0.01348 -0.00338 -0.01685 0.95819 D3 -1.09413 -0.00004 -0.01253 -0.00354 -0.01606 -1.11019 D4 -0.97162 -0.00007 -0.00325 -0.00242 -0.00568 -0.97729 D5 -3.07578 0.00007 -0.00507 -0.00264 -0.00772 -3.08350 D6 1.13823 -0.00017 -0.00412 -0.00281 -0.00693 1.13130 D7 1.06320 0.00008 -0.00462 -0.00154 -0.00616 1.05703 D8 -1.04097 0.00022 -0.00644 -0.00177 -0.00821 -1.04917 D9 -3.11014 -0.00002 -0.00548 -0.00193 -0.00742 -3.11756 D10 2.92881 0.00005 -0.06101 -0.02021 -0.08123 2.84758 D11 -0.22396 -0.00015 -0.06697 -0.01962 -0.08659 -0.31055 D12 0.73850 0.00010 -0.06572 -0.02024 -0.08597 0.65253 D13 -2.41427 -0.00010 -0.07168 -0.01965 -0.09134 -2.50561 D14 -1.30917 -0.00005 -0.06658 -0.02179 -0.08836 -1.39752 D15 1.82125 -0.00024 -0.07254 -0.02120 -0.09372 1.72753 D16 3.12484 -0.00017 0.00317 -0.00111 0.00205 3.12688 D17 -1.10894 0.00004 -0.00082 -0.00140 -0.00223 -1.11117 D18 -0.97550 -0.00014 0.00700 -0.00150 0.00550 -0.97000 D19 1.07391 0.00008 0.00301 -0.00180 0.00122 1.07513 D20 1.06705 -0.00012 0.00564 -0.00091 0.00473 1.07178 D21 3.11646 0.00010 0.00165 -0.00121 0.00046 3.11692 D22 -2.81958 0.00011 -0.00172 -0.00182 -0.00354 -2.82312 D23 -0.71186 -0.00008 -0.00084 -0.00228 -0.00312 -0.71497 D24 1.34164 0.00023 -0.00111 -0.00127 -0.00238 1.33926 D25 3.11635 -0.00004 -0.01115 -0.00060 -0.01176 3.10459 D26 -0.01464 0.00016 -0.00549 -0.00114 -0.00663 -0.02127 D27 1.46802 0.00021 -0.00218 -0.00277 -0.00496 1.46306 D28 -2.82001 0.00011 -0.00211 -0.00177 -0.00388 -2.82389 D29 -0.71230 -0.00008 -0.00123 -0.00223 -0.00346 -0.71576 D30 1.34119 0.00023 -0.00150 -0.00122 -0.00272 1.33847 D31 3.07919 0.00006 -0.01170 -0.00315 -0.01484 3.06435 D32 -0.97166 -0.00007 -0.00329 -0.00240 -0.00569 -0.97735 D33 1.06316 0.00008 -0.00466 -0.00152 -0.00619 1.05697 D34 0.97504 0.00020 -0.01351 -0.00337 -0.01688 0.95817 D35 -3.07581 0.00007 -0.00511 -0.00262 -0.00773 -3.08354 D36 -1.04099 0.00022 -0.00648 -0.00174 -0.00823 -1.04922 D37 -1.09413 -0.00004 -0.01256 -0.00354 -0.01609 -1.11022 D38 1.13821 -0.00017 -0.00415 -0.00279 -0.00695 1.13126 D39 -3.11016 -0.00002 -0.00553 -0.00191 -0.00744 -3.11760 D40 2.92899 0.00005 -0.06095 -0.02033 -0.08128 2.84771 D41 -0.22369 -0.00015 -0.06695 -0.01952 -0.08648 -0.31017 D42 0.73870 0.00010 -0.06565 -0.02037 -0.08604 0.65266 D43 -2.41398 -0.00010 -0.07166 -0.01957 -0.09123 -2.50522 D44 -1.30897 -0.00005 -0.06652 -0.02191 -0.08841 -1.39738 D45 1.82154 -0.00025 -0.07252 -0.02110 -0.09361 1.72793 D46 3.12483 -0.00017 0.00315 -0.00111 0.00203 3.12686 D47 -1.10895 0.00004 -0.00084 -0.00140 -0.00225 -1.11120 D48 -0.97552 -0.00014 0.00698 -0.00149 0.00549 -0.97003 D49 1.07389 0.00008 0.00298 -0.00178 0.00121 1.07510 D50 1.06703 -0.00012 0.00563 -0.00092 0.00472 1.07174 D51 3.11644 0.00010 0.00164 -0.00121 0.00043 3.11687 D52 3.11642 -0.00004 -0.01116 -0.00051 -0.01167 3.10475 D53 -0.01465 0.00016 -0.00546 -0.00125 -0.00671 -0.02136 Item Value Threshold Converged? Maximum Force 0.001781 0.002500 YES RMS Force 0.000494 0.001667 YES Maximum Displacement 0.246292 0.010000 NO RMS Displacement 0.040348 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530135 0.000000 3 C 1.534972 2.505910 0.000000 4 N 1.464292 2.462980 2.535305 0.000000 5 S 2.763183 1.849679 4.151713 3.052398 0.000000 6 O 2.393667 3.695459 1.359932 2.786252 5.149729 7 O 2.454053 2.830830 1.209667 3.614948 4.642922 8 S 4.440939 3.073265 5.529785 5.025233 2.094562 9 C 4.879294 3.755654 5.824195 5.779027 3.073255 10 C 6.113321 4.879862 6.848867 7.113670 4.441090 11 C 6.848638 5.824675 7.448639 7.975384 5.529931 12 N 7.113626 5.779523 7.975660 7.935971 5.025128 13 O 8.140416 7.046244 8.684394 9.268957 6.743172 14 O 6.584798 5.796859 7.124994 7.765504 5.611229 15 H 1.099768 2.148958 2.116566 2.066705 2.923891 16 H 2.162606 1.091856 2.701162 3.405065 2.446129 17 H 2.174423 1.095543 2.784029 2.767487 2.445274 18 H 2.048624 3.351644 2.727120 1.017909 3.964085 19 H 2.051584 2.700401 2.773051 1.019780 3.429269 20 H 3.222910 4.366565 1.875748 3.729920 5.958744 21 H 4.206402 3.265425 5.011993 5.282697 3.026732 22 H 5.341035 4.398384 6.426662 6.102905 3.369659 23 H 5.974097 4.664421 6.518264 7.052746 4.592291 24 H 7.944435 6.585223 8.699516 8.827279 5.971670 25 H 7.484490 6.241800 8.464893 8.226612 5.246702 26 H 8.617674 7.637617 9.090546 9.798377 7.405081 6 7 8 9 10 6 O 0.000000 7 O 2.250731 0.000000 8 S 6.743048 5.611076 0.000000 9 C 7.045631 5.796502 1.849679 0.000000 10 C 8.140487 6.585247 2.763178 1.530137 0.000000 11 C 8.684148 7.125260 4.151709 2.505916 1.534970 12 N 9.269077 7.766082 3.052432 2.462986 1.464298 13 O 9.944350 8.269647 5.149721 3.695471 2.393652 14 O 8.269072 6.853453 4.642905 2.830790 2.454057 15 H 2.772519 2.982505 4.591796 4.663339 5.973430 16 H 4.024497 2.625502 3.026399 3.265379 4.206931 17 H 3.926136 2.939653 3.370141 4.398903 5.342291 18 H 2.474671 3.918859 5.971681 6.584511 7.944242 19 H 3.005323 3.712316 5.247052 6.241635 7.484985 20 H 0.979356 2.266974 7.404942 7.637015 8.617816 21 H 6.216450 4.954729 2.446122 1.091858 2.162611 22 H 7.551570 6.547088 2.445283 1.095540 2.174428 23 H 7.855611 6.091858 2.923864 2.148968 1.099767 24 H 10.019288 8.379666 3.964100 3.351651 2.048631 25 H 9.708628 8.366160 3.429355 2.700421 2.051589 26 H 10.304679 8.657905 5.958739 4.366572 3.222904 11 12 13 14 15 11 C 0.000000 12 N 2.535297 0.000000 13 O 1.359932 2.786264 0.000000 14 O 1.209666 3.614863 2.250735 0.000000 15 H 6.517338 7.051977 7.854777 6.090750 0.000000 16 H 5.012570 5.283121 6.217134 4.955305 2.479468 17 H 6.427786 6.104209 7.552923 6.547981 3.067906 18 H 8.698930 8.827038 10.018851 8.378736 2.361360 19 H 8.465079 8.227141 9.709040 8.366000 2.928194 20 H 9.090367 9.798625 10.304792 8.657373 3.590033 21 H 2.701159 3.405075 4.024482 2.625534 3.892499 22 H 2.784054 2.767479 3.926209 2.939512 4.961890 23 H 2.116566 2.066705 2.772436 2.982648 5.985976 24 H 2.727122 1.017910 2.474679 3.918816 7.906350 25 H 2.773022 1.019782 3.005358 3.712112 7.313920 26 H 1.875751 3.729892 0.979356 2.266987 8.242553 16 17 18 19 20 16 H 0.000000 17 H 1.762419 0.000000 18 H 4.182641 3.694950 0.000000 19 H 3.700759 2.581486 1.634138 0.000000 20 H 4.535365 4.502170 3.431593 3.836542 0.000000 21 H 2.602727 4.053165 6.007001 5.820904 6.760323 22 H 4.052767 5.143291 6.843532 6.668135 8.211300 23 H 3.893450 4.963682 7.906942 7.315138 8.243459 24 H 6.007633 6.845115 9.723241 9.083620 10.487837 25 H 5.821088 6.669078 9.082795 8.595026 10.297130 26 H 6.761061 8.212613 10.487237 10.297413 10.625418 21 22 23 24 25 21 H 0.000000 22 H 1.762416 0.000000 23 H 2.479498 3.067916 0.000000 24 H 4.182652 3.694954 2.361347 0.000000 25 H 3.700769 2.581492 2.928195 1.634137 0.000000 26 H 4.535369 4.502201 3.590021 3.431571 3.836482 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.033169 0.098654 -0.377434 2 6 0 1.824822 -0.355933 0.443883 3 6 0 3.710969 1.288915 0.315390 4 7 0 3.909619 -1.035229 -0.677922 5 16 0 0.938380 -1.701178 -0.464880 6 8 0 4.969524 1.488854 -0.159458 7 8 0 3.222675 1.997544 1.165512 8 16 0 -0.938377 -1.701012 0.465157 9 6 0 -1.824498 -0.355465 -0.443471 10 6 0 -3.033375 0.098553 0.377384 11 6 0 -3.710929 1.289084 -0.315211 12 7 0 -3.909872 -1.035594 0.676769 13 8 0 -4.969721 1.488698 0.159144 14 8 0 -3.222381 1.997993 -1.164952 15 1 0 2.673890 0.481660 -1.343724 16 1 0 1.149197 0.485240 0.611540 17 1 0 2.140008 -0.722954 1.426821 18 1 0 4.701802 -0.723313 -1.235859 19 1 0 4.293616 -1.419112 0.185288 20 1 0 5.303518 2.279976 0.311407 21 1 0 -1.148892 0.485885 -0.610332 22 1 0 -2.139066 -0.722046 -1.426769 23 1 0 -2.674716 0.481095 1.344087 24 1 0 -4.702403 -0.724069 1.234431 25 1 0 -4.293349 -1.419046 -0.186866 26 1 0 -5.303619 2.279926 -0.311609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8903134 0.2024825 0.1756610 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1117.3112297475 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64510640 A.U. after 12 cycles Convg = 0.6485D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002907372 RMS 0.000647044 Step number 18 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 3.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00230 0.00231 0.00290 0.00557 Eigenvalues --- 0.00691 0.00731 0.01364 0.01968 0.01971 Eigenvalues --- 0.02430 0.03976 0.03982 0.04180 0.04232 Eigenvalues --- 0.04284 0.04335 0.04886 0.05067 0.05444 Eigenvalues --- 0.05486 0.05663 0.05938 0.06572 0.06763 Eigenvalues --- 0.10986 0.11206 0.13603 0.14070 0.14972 Eigenvalues --- 0.15982 0.16000 0.16000 0.16000 0.17320 Eigenvalues --- 0.17452 0.17500 0.19465 0.19580 0.21670 Eigenvalues --- 0.21965 0.23179 0.23988 0.24998 0.25000 Eigenvalues --- 0.25009 0.25286 0.26164 0.26947 0.27284 Eigenvalues --- 0.28795 0.32744 0.34012 0.34386 0.34477 Eigenvalues --- 0.34503 0.34588 0.34627 0.35429 0.35851 Eigenvalues --- 0.37626 0.43353 0.43929 0.43948 0.43954 Eigenvalues --- 0.45139 0.47750 0.76628 0.92227 0.94348 Eigenvalues --- 0.98963 5.904691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.625 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.01497 -0.01497 Cosine: 1.000 > 0.970 Length: 1.022 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01368943 RMS(Int)= 0.00017991 Iteration 2 RMS(Cart)= 0.00021693 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89154 -0.00034 0.00002 0.00066 0.00068 2.89222 R2 2.90068 0.00061 0.00002 -0.00027 -0.00025 2.90042 R3 2.76711 -0.00157 -0.00002 -0.00059 -0.00061 2.76650 R4 2.07826 -0.00006 0.00001 0.00008 0.00009 2.07835 R5 3.49539 -0.00020 -0.00000 -0.00042 -0.00042 3.49496 R6 2.06331 -0.00032 -0.00000 0.00000 -0.00000 2.06331 R7 2.07028 -0.00019 0.00001 0.00015 0.00017 2.07044 R8 2.56990 -0.00072 -0.00000 0.00004 0.00004 2.56994 R9 2.28594 0.00156 -0.00000 0.00003 0.00003 2.28597 R10 1.92357 -0.00025 0.00000 0.00001 0.00002 1.92358 R11 1.92710 -0.00027 0.00000 -0.00002 -0.00001 1.92709 R12 3.95815 -0.00206 0.00004 0.00040 0.00044 3.95859 R13 1.85071 -0.00291 0.00004 -0.00008 -0.00004 1.85067 R14 3.49539 -0.00021 -0.00000 -0.00041 -0.00042 3.49497 R15 2.89154 -0.00034 0.00002 0.00066 0.00068 2.89222 R16 2.06331 -0.00032 -0.00000 -0.00000 -0.00000 2.06331 R17 2.07027 -0.00019 0.00001 0.00015 0.00016 2.07044 R18 2.90067 0.00061 0.00002 -0.00027 -0.00025 2.90042 R19 2.76712 -0.00158 -0.00002 -0.00059 -0.00061 2.76651 R20 2.07826 -0.00006 0.00001 0.00009 0.00009 2.07835 R21 2.56990 -0.00072 -0.00000 0.00004 0.00004 2.56993 R22 2.28594 0.00156 -0.00000 0.00003 0.00003 2.28596 R23 1.92357 -0.00025 0.00000 0.00001 0.00001 1.92359 R24 1.92711 -0.00027 0.00000 -0.00002 -0.00001 1.92710 R25 1.85071 -0.00291 0.00004 -0.00008 -0.00004 1.85067 A1 1.91432 0.00013 -0.00004 -0.00068 -0.00072 1.91360 A2 1.93133 0.00001 0.00000 0.00008 0.00008 1.93141 A3 1.89346 -0.00017 -0.00004 -0.00109 -0.00113 1.89233 A4 2.01394 -0.00019 0.00012 0.00218 0.00231 2.01624 A5 1.84500 0.00003 -0.00007 -0.00105 -0.00113 1.84387 A6 1.85971 0.00019 0.00001 0.00035 0.00036 1.86007 A7 1.90796 0.00038 0.00000 -0.00005 -0.00005 1.90791 A8 1.92005 -0.00031 -0.00001 -0.00066 -0.00067 1.91938 A9 1.93256 -0.00017 -0.00001 -0.00020 -0.00021 1.93235 A10 1.91686 -0.00019 0.00003 0.00068 0.00071 1.91757 A11 1.91244 -0.00021 -0.00001 -0.00012 -0.00013 1.91231 A12 1.87376 0.00049 0.00000 0.00036 0.00036 1.87413 A13 1.94449 -0.00011 0.00007 0.00180 0.00187 1.94636 A14 2.20583 -0.00093 -0.00006 -0.00136 -0.00142 2.20442 A15 2.13274 0.00104 -0.00001 -0.00046 -0.00047 2.13226 A16 1.91879 0.00038 -0.00000 0.00023 0.00022 1.91902 A17 1.92109 0.00008 -0.00002 -0.00011 -0.00012 1.92097 A18 1.86113 -0.00000 -0.00004 -0.00072 -0.00076 1.86037 A19 1.78359 -0.00127 0.00002 0.00012 0.00015 1.78374 A20 1.84055 0.00162 -0.00005 -0.00116 -0.00121 1.83934 A21 1.78359 -0.00128 0.00002 0.00015 0.00017 1.78376 A22 1.90795 0.00038 0.00000 -0.00005 -0.00005 1.90790 A23 1.91685 -0.00019 0.00003 0.00067 0.00070 1.91755 A24 1.91245 -0.00021 -0.00001 -0.00012 -0.00013 1.91232 A25 1.92005 -0.00031 -0.00001 -0.00064 -0.00065 1.91940 A26 1.93257 -0.00016 -0.00001 -0.00021 -0.00022 1.93235 A27 1.87376 0.00049 0.00000 0.00036 0.00036 1.87412 A28 1.91433 0.00013 -0.00004 -0.00068 -0.00072 1.91361 A29 1.93133 0.00001 0.00000 0.00006 0.00007 1.93139 A30 1.89348 -0.00017 -0.00004 -0.00110 -0.00114 1.89233 A31 2.01392 -0.00019 0.00012 0.00218 0.00230 2.01622 A32 1.84501 0.00003 -0.00007 -0.00103 -0.00110 1.84390 A33 1.85970 0.00019 0.00001 0.00035 0.00037 1.86007 A34 1.94448 -0.00011 0.00007 0.00181 0.00188 1.94635 A35 2.20585 -0.00093 -0.00006 -0.00136 -0.00142 2.20443 A36 2.13275 0.00104 -0.00001 -0.00047 -0.00048 2.13226 A37 1.91879 0.00038 -0.00000 0.00023 0.00023 1.91902 A38 1.92109 0.00008 -0.00002 -0.00011 -0.00013 1.92096 A39 1.86112 -0.00000 -0.00004 -0.00072 -0.00076 1.86036 A40 1.84056 0.00162 -0.00005 -0.00116 -0.00121 1.83935 D1 3.06440 0.00008 -0.00022 -0.00306 -0.00328 3.06112 D2 0.95819 0.00027 -0.00025 -0.00345 -0.00370 0.95449 D3 -1.11019 -0.00004 -0.00024 -0.00337 -0.00361 -1.11380 D4 -0.97729 -0.00007 -0.00008 -0.00066 -0.00075 -0.97804 D5 -3.08350 0.00012 -0.00012 -0.00106 -0.00117 -3.08467 D6 1.13130 -0.00018 -0.00010 -0.00097 -0.00107 1.13023 D7 1.05703 0.00007 -0.00009 -0.00084 -0.00093 1.05610 D8 -1.04917 0.00026 -0.00012 -0.00123 -0.00135 -1.05053 D9 -3.11756 -0.00005 -0.00011 -0.00115 -0.00126 -3.11881 D10 2.84758 0.00013 -0.00122 -0.02735 -0.02857 2.81901 D11 -0.31055 -0.00021 -0.00130 -0.02851 -0.02980 -0.34036 D12 0.65253 0.00016 -0.00129 -0.02859 -0.02988 0.62265 D13 -2.50561 -0.00018 -0.00137 -0.02975 -0.03111 -2.53672 D14 -1.39752 0.00001 -0.00132 -0.02954 -0.03086 -1.42838 D15 1.72753 -0.00033 -0.00140 -0.03069 -0.03210 1.69543 D16 3.12688 -0.00021 0.00003 -0.00045 -0.00042 3.12646 D17 -1.11117 0.00006 -0.00003 -0.00125 -0.00129 -1.11245 D18 -0.97000 -0.00018 0.00008 0.00043 0.00051 -0.96949 D19 1.07513 0.00009 0.00002 -0.00037 -0.00036 1.07478 D20 1.07178 -0.00013 0.00007 0.00061 0.00068 1.07246 D21 3.11692 0.00014 0.00001 -0.00019 -0.00019 3.11673 D22 -2.82312 0.00018 -0.00005 -0.00114 -0.00119 -2.82432 D23 -0.71497 -0.00008 -0.00005 -0.00156 -0.00161 -0.71658 D24 1.33926 0.00028 -0.00004 -0.00079 -0.00082 1.33843 D25 3.10459 -0.00006 -0.00018 -0.00216 -0.00234 3.10225 D26 -0.02127 0.00028 -0.00010 -0.00105 -0.00115 -0.02241 D27 1.46306 0.00028 -0.00007 0.00067 0.00060 1.46366 D28 -2.82389 0.00018 -0.00006 -0.00182 -0.00188 -2.82577 D29 -0.71576 -0.00008 -0.00005 -0.00222 -0.00228 -0.71803 D30 1.33847 0.00028 -0.00004 -0.00146 -0.00150 1.33697 D31 3.06435 0.00008 -0.00022 -0.00311 -0.00334 3.06102 D32 -0.97735 -0.00007 -0.00009 -0.00074 -0.00082 -0.97817 D33 1.05697 0.00007 -0.00009 -0.00092 -0.00101 1.05596 D34 0.95817 0.00027 -0.00025 -0.00351 -0.00377 0.95440 D35 -3.08354 0.00012 -0.00012 -0.00114 -0.00125 -3.08479 D36 -1.04922 0.00026 -0.00012 -0.00132 -0.00144 -1.05066 D37 -1.11022 -0.00004 -0.00024 -0.00343 -0.00367 -1.11388 D38 1.13126 -0.00018 -0.00010 -0.00105 -0.00115 1.13011 D39 -3.11760 -0.00005 -0.00011 -0.00124 -0.00135 -3.11894 D40 2.84771 0.00013 -0.00122 -0.02721 -0.02843 2.81928 D41 -0.31017 -0.00022 -0.00129 -0.02865 -0.02994 -0.34011 D42 0.65266 0.00016 -0.00129 -0.02843 -0.02972 0.62294 D43 -2.50522 -0.00019 -0.00137 -0.02987 -0.03123 -2.53645 D44 -1.39738 0.00002 -0.00132 -0.02939 -0.03072 -1.42809 D45 1.72793 -0.00033 -0.00140 -0.03083 -0.03223 1.69570 D46 3.12686 -0.00021 0.00003 -0.00049 -0.00046 3.12640 D47 -1.11120 0.00006 -0.00003 -0.00130 -0.00134 -1.11254 D48 -0.97003 -0.00018 0.00008 0.00037 0.00045 -0.96958 D49 1.07510 0.00009 0.00002 -0.00044 -0.00042 1.07468 D50 1.07174 -0.00013 0.00007 0.00058 0.00065 1.07240 D51 3.11687 0.00014 0.00001 -0.00023 -0.00022 3.11665 D52 3.10475 -0.00006 -0.00017 -0.00230 -0.00247 3.10227 D53 -0.02136 0.00029 -0.00010 -0.00092 -0.00102 -0.02238 Item Value Threshold Converged? Maximum Force 0.002907 0.002500 NO RMS Force 0.000647 0.001667 YES Maximum Displacement 0.074379 0.010000 NO RMS Displacement 0.013680 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530496 0.000000 3 C 1.534839 2.505462 0.000000 4 N 1.463971 2.463088 2.536768 0.000000 5 S 2.763227 1.849455 4.151042 3.052958 0.000000 6 O 2.395087 3.691950 1.359951 2.780231 5.149362 7 O 2.453081 2.833180 1.209682 3.622072 4.641854 8 S 4.441702 3.073467 5.529110 5.025783 2.094795 9 C 4.881278 3.756472 5.823487 5.780866 3.073488 10 C 6.117023 4.882338 6.850250 7.116606 4.442017 11 C 6.849827 5.824388 7.446274 7.976478 5.529425 12 N 7.116502 5.781771 7.976971 7.937893 5.025591 13 O 8.149950 7.055448 8.696170 9.275149 6.742692 14 O 6.575276 5.785184 7.105454 7.759868 5.609635 15 H 1.099817 2.148469 2.115618 2.066736 2.922519 16 H 2.162439 1.091855 2.698333 3.404795 2.446473 17 H 2.174658 1.095630 2.785068 2.767060 2.445028 18 H 2.048500 3.351899 2.729152 1.017917 3.964437 19 H 2.051212 2.700928 2.774762 1.019773 3.430986 20 H 3.223235 4.362697 1.874919 3.727090 5.957324 21 H 4.210132 3.267436 5.011962 5.286638 3.028666 22 H 5.341789 4.398166 6.424792 6.103782 3.368904 23 H 5.977995 4.666835 6.520316 7.055433 4.592640 24 H 7.947934 6.587917 8.701608 8.829570 5.972253 25 H 7.487014 6.243935 8.465539 8.228592 5.247587 26 H 8.622982 7.642441 9.096483 9.801284 7.402873 6 7 8 9 10 6 O 0.000000 7 O 2.250467 0.000000 8 S 6.742418 5.609279 0.000000 9 C 7.054313 5.784624 1.849459 0.000000 10 C 8.150103 6.576209 2.763223 1.530496 0.000000 11 C 8.695743 7.106134 4.151041 2.505470 1.534839 12 N 9.275371 7.760971 3.053022 2.463077 1.463974 13 O 9.968039 8.270415 5.149380 3.691990 2.395077 14 O 8.269210 6.807962 4.641840 2.833162 2.453086 15 H 2.787854 2.969730 4.591707 4.664837 5.976767 16 H 4.024299 2.617804 3.027991 3.267318 4.211099 17 H 3.913806 2.954839 3.369760 4.399122 5.344112 18 H 2.473214 3.924115 5.972275 6.586614 7.947595 19 H 2.987347 3.727926 5.248228 6.243645 7.487960 20 H 0.979333 2.265379 7.402573 7.641389 8.623327 21 H 6.229243 4.939024 2.446466 1.091858 2.162454 22 H 7.561820 6.532297 2.445043 1.095627 2.174652 23 H 7.862943 6.086214 2.922440 2.148472 1.099817 24 H 10.026062 8.375565 3.964455 3.351893 2.048505 25 H 9.716352 8.358536 3.431165 2.700946 2.051209 26 H 10.325559 8.649050 5.957342 4.362736 3.223233 11 12 13 14 15 11 C 0.000000 12 N 2.536756 0.000000 13 O 1.359951 2.780298 0.000000 14 O 1.209680 3.622009 2.250466 0.000000 15 H 6.518607 7.053995 7.861380 6.084100 0.000000 16 H 5.013022 5.287396 6.230489 4.939903 2.478768 17 H 6.426872 6.106180 7.564311 6.533806 3.067594 18 H 8.700537 8.829122 10.025242 8.373806 2.361848 19 H 8.465910 8.229579 9.717125 8.358190 2.928140 20 H 9.096279 9.801787 10.325860 8.648008 3.599401 21 H 2.698319 3.404802 4.024274 2.617794 3.896164 22 H 2.785115 2.766986 3.913959 2.954809 4.961957 23 H 2.115641 2.066736 2.787729 2.969850 5.989773 24 H 2.729171 1.017918 2.473286 3.924107 7.909144 25 H 2.774694 1.019776 2.987445 3.727746 7.315325 26 H 1.874924 3.727126 0.979333 2.265386 8.245587 16 17 18 19 20 16 H 0.000000 17 H 1.762726 0.000000 18 H 4.182429 3.694825 0.000000 19 H 3.700620 2.581431 1.633677 0.000000 20 H 4.532548 4.492289 3.432739 3.825674 0.000000 21 H 2.604815 4.054339 6.011349 5.824597 6.767654 22 H 4.053576 5.142710 6.844563 6.669402 8.216823 23 H 3.897912 4.965253 7.910250 7.317603 8.247332 24 H 6.012496 6.847473 9.725818 9.086281 10.491515 25 H 5.824902 6.671136 9.084746 8.597772 10.301270 26 H 6.768918 8.219162 10.490348 10.301749 10.642486 21 22 23 24 25 21 H 0.000000 22 H 1.762720 0.000000 23 H 2.478837 3.067593 0.000000 24 H 4.182445 3.694784 2.361827 0.000000 25 H 3.700612 2.581379 2.928137 1.633673 0.000000 26 H 4.532525 4.492436 3.599330 3.432791 3.825702 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.034671 0.097523 -0.379531 2 6 0 1.825773 -0.355738 0.442382 3 6 0 3.710140 1.290243 0.311041 4 7 0 3.910406 -1.036795 -0.678899 5 16 0 0.938063 -1.700320 -0.465668 6 8 0 4.981991 1.470416 -0.135499 7 8 0 3.208740 2.017179 1.137777 8 16 0 -0.938036 -1.699981 0.466222 9 6 0 -1.825198 -0.354905 -0.441640 10 6 0 -3.035092 0.097301 0.379387 11 6 0 -3.710123 1.290488 -0.310806 12 7 0 -3.910875 -1.037518 0.676723 13 8 0 -4.982383 1.470117 0.134789 14 8 0 -3.208111 2.018178 -1.136504 15 1 0 2.674450 0.479390 -1.345976 16 1 0 1.151630 0.486660 0.609850 17 1 0 2.141078 -0.722987 1.425294 18 1 0 4.702621 -0.726045 -1.237454 19 1 0 4.295107 -1.419211 0.184641 20 1 0 5.310871 2.266246 0.330960 21 1 0 -1.151117 0.487825 -0.607696 22 1 0 -2.139366 -0.721410 -1.425191 23 1 0 -2.676015 0.478330 1.346588 24 1 0 -4.703742 -0.727507 1.234766 25 1 0 -4.294603 -1.419148 -0.187601 26 1 0 -5.310989 2.266269 -0.331315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8928333 0.2025324 0.1755207 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1117.3594192257 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64512770 A.U. after 11 cycles Convg = 0.3240D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002853694 RMS 0.000662208 Step number 19 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 1.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00230 0.00230 0.00241 0.00312 Eigenvalues --- 0.00584 0.00731 0.01363 0.01378 0.01971 Eigenvalues --- 0.02137 0.03876 0.03976 0.04170 0.04223 Eigenvalues --- 0.04286 0.04324 0.04888 0.05042 0.05453 Eigenvalues --- 0.05455 0.05667 0.05888 0.06568 0.06640 Eigenvalues --- 0.10898 0.10982 0.13604 0.13949 0.14269 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16919 Eigenvalues --- 0.17500 0.17628 0.19490 0.19931 0.21553 Eigenvalues --- 0.21966 0.22789 0.23490 0.24998 0.25000 Eigenvalues --- 0.25021 0.25287 0.26142 0.26928 0.27284 Eigenvalues --- 0.28159 0.32884 0.33969 0.34159 0.34386 Eigenvalues --- 0.34478 0.34597 0.34627 0.34683 0.35430 Eigenvalues --- 0.37626 0.43470 0.43929 0.43939 0.43952 Eigenvalues --- 0.45545 0.47953 0.76628 0.92227 0.94348 Eigenvalues --- 0.97552 1.932861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.485 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06951411 RMS(Int)= 0.00177681 Iteration 2 RMS(Cart)= 0.00316107 RMS(Int)= 0.00012052 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00012049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89222 -0.00038 0.00000 0.00722 0.00722 2.89944 R2 2.90042 0.00073 0.00000 0.00795 0.00795 2.90837 R3 2.76650 -0.00160 0.00000 -0.01312 -0.01312 2.75338 R4 2.07835 -0.00003 0.00000 -0.00552 -0.00552 2.07284 R5 3.49496 -0.00017 0.00000 0.00370 0.00370 3.49867 R6 2.06331 -0.00035 0.00000 0.00049 0.00049 2.06379 R7 2.07044 -0.00021 0.00000 -0.00100 -0.00100 2.06944 R8 2.56994 -0.00078 0.00000 -0.00789 -0.00789 2.56204 R9 2.28597 0.00162 0.00000 0.00458 0.00458 2.29054 R10 1.92358 -0.00027 0.00000 -0.00090 -0.00090 1.92268 R11 1.92709 -0.00028 0.00000 -0.00180 -0.00180 1.92529 R12 3.95859 -0.00215 0.00000 -0.01059 -0.01059 3.94800 R13 1.85067 -0.00285 0.00000 0.00505 0.00505 1.85572 R14 3.49497 -0.00018 0.00000 0.00368 0.00368 3.49865 R15 2.89222 -0.00038 0.00000 0.00727 0.00727 2.89949 R16 2.06331 -0.00035 0.00000 0.00048 0.00048 2.06379 R17 2.07044 -0.00020 0.00000 -0.00099 -0.00099 2.06944 R18 2.90042 0.00073 0.00000 0.00796 0.00796 2.90838 R19 2.76651 -0.00160 0.00000 -0.01313 -0.01313 2.75338 R20 2.07835 -0.00003 0.00000 -0.00551 -0.00551 2.07285 R21 2.56993 -0.00078 0.00000 -0.00789 -0.00789 2.56204 R22 2.28596 0.00162 0.00000 0.00458 0.00458 2.29054 R23 1.92359 -0.00027 0.00000 -0.00090 -0.00090 1.92269 R24 1.92710 -0.00028 0.00000 -0.00181 -0.00181 1.92529 R25 1.85067 -0.00285 0.00000 0.00504 0.00504 1.85571 A1 1.91360 0.00009 0.00000 -0.00895 -0.00906 1.90454 A2 1.93141 0.00001 0.00000 -0.00161 -0.00176 1.92965 A3 1.89233 -0.00016 0.00000 -0.00240 -0.00239 1.88994 A4 2.01624 -0.00015 0.00000 -0.01138 -0.01146 2.00478 A5 1.84387 0.00002 0.00000 0.00824 0.00828 1.85215 A6 1.86007 0.00018 0.00000 0.01791 0.01794 1.87801 A7 1.90791 0.00040 0.00000 0.00255 0.00254 1.91045 A8 1.91938 -0.00029 0.00000 -0.00852 -0.00852 1.91086 A9 1.93235 -0.00016 0.00000 -0.00560 -0.00561 1.92675 A10 1.91757 -0.00022 0.00000 -0.00231 -0.00232 1.91525 A11 1.91231 -0.00023 0.00000 -0.00533 -0.00533 1.90697 A12 1.87413 0.00049 0.00000 0.01933 0.01934 1.89346 A13 1.94636 -0.00023 0.00000 0.02267 0.02241 1.96877 A14 2.20442 -0.00090 0.00000 -0.03161 -0.03186 2.17256 A15 2.13226 0.00112 0.00000 0.00960 0.00933 2.14160 A16 1.91902 0.00036 0.00000 0.01838 0.01828 1.93730 A17 1.92097 0.00008 0.00000 0.00720 0.00710 1.92807 A18 1.86037 0.00000 0.00000 0.00288 0.00268 1.86305 A19 1.78374 -0.00133 0.00000 0.00233 0.00233 1.78607 A20 1.83934 0.00173 0.00000 0.00650 0.00650 1.84585 A21 1.78376 -0.00135 0.00000 0.00218 0.00218 1.78593 A22 1.90790 0.00041 0.00000 0.00257 0.00256 1.91046 A23 1.91755 -0.00022 0.00000 -0.00230 -0.00230 1.91525 A24 1.91232 -0.00023 0.00000 -0.00538 -0.00539 1.90694 A25 1.91940 -0.00030 0.00000 -0.00861 -0.00861 1.91079 A26 1.93235 -0.00015 0.00000 -0.00552 -0.00552 1.92683 A27 1.87412 0.00049 0.00000 0.01936 0.01937 1.89348 A28 1.91361 0.00009 0.00000 -0.00900 -0.00910 1.90451 A29 1.93139 0.00002 0.00000 -0.00149 -0.00164 1.92975 A30 1.89233 -0.00016 0.00000 -0.00237 -0.00236 1.88997 A31 2.01622 -0.00015 0.00000 -0.01131 -0.01138 2.00484 A32 1.84390 0.00002 0.00000 0.00808 0.00812 1.85202 A33 1.86007 0.00017 0.00000 0.01786 0.01790 1.87797 A34 1.94635 -0.00023 0.00000 0.02263 0.02236 1.96871 A35 2.20443 -0.00089 0.00000 -0.03155 -0.03181 2.17262 A36 2.13226 0.00112 0.00000 0.00960 0.00932 2.14159 A37 1.91902 0.00036 0.00000 0.01834 0.01824 1.93726 A38 1.92096 0.00008 0.00000 0.00720 0.00710 1.92806 A39 1.86036 0.00001 0.00000 0.00287 0.00267 1.86303 A40 1.83935 0.00173 0.00000 0.00647 0.00647 1.84583 D1 3.06112 0.00006 0.00000 0.01823 0.01824 3.07936 D2 0.95449 0.00026 0.00000 0.02479 0.02478 0.97927 D3 -1.11380 -0.00006 0.00000 0.00972 0.00973 -1.10407 D4 -0.97804 -0.00005 0.00000 -0.00476 -0.00475 -0.98279 D5 -3.08467 0.00014 0.00000 0.00179 0.00180 -3.08287 D6 1.13023 -0.00018 0.00000 -0.01327 -0.01326 1.11697 D7 1.05610 0.00007 0.00000 0.01454 0.01453 1.07063 D8 -1.05053 0.00027 0.00000 0.02109 0.02107 -1.02946 D9 -3.11881 -0.00005 0.00000 0.00602 0.00602 -3.11280 D10 2.81901 0.00015 0.00000 -0.09279 -0.09259 2.72643 D11 -0.34036 -0.00023 0.00000 -0.05097 -0.05105 -0.39141 D12 0.62265 0.00018 0.00000 -0.07409 -0.07399 0.54866 D13 -2.53672 -0.00020 0.00000 -0.03226 -0.03246 -2.56917 D14 -1.42838 0.00003 0.00000 -0.09556 -0.09543 -1.52381 D15 1.69543 -0.00036 0.00000 -0.05374 -0.05389 1.64154 D16 3.12646 -0.00020 0.00000 -0.04514 -0.04520 3.08127 D17 -1.11245 0.00007 0.00000 -0.02639 -0.02633 -1.13878 D18 -0.96949 -0.00019 0.00000 -0.06787 -0.06789 -1.03738 D19 1.07478 0.00008 0.00000 -0.04911 -0.04903 1.02575 D20 1.07246 -0.00012 0.00000 -0.05184 -0.05192 1.02055 D21 3.11673 0.00015 0.00000 -0.03308 -0.03305 3.08368 D22 -2.82432 0.00019 0.00000 -0.01682 -0.01682 -2.84113 D23 -0.71658 -0.00005 0.00000 -0.02715 -0.02715 -0.74373 D24 1.33843 0.00028 0.00000 -0.00817 -0.00817 1.33026 D25 3.10225 -0.00008 0.00000 0.05808 0.05852 -3.12242 D26 -0.02241 0.00030 0.00000 0.01876 0.01832 -0.00410 D27 1.46366 0.00024 0.00000 0.00964 0.00964 1.47330 D28 -2.82577 0.00020 0.00000 -0.01414 -0.01414 -2.83992 D29 -0.71803 -0.00005 0.00000 -0.02457 -0.02457 -0.74260 D30 1.33697 0.00028 0.00000 -0.00558 -0.00558 1.33139 D31 3.06102 0.00006 0.00000 0.01841 0.01841 3.07943 D32 -0.97817 -0.00005 0.00000 -0.00443 -0.00442 -0.98259 D33 1.05596 0.00007 0.00000 0.01490 0.01489 1.07085 D34 0.95440 0.00026 0.00000 0.02499 0.02499 0.97939 D35 -3.08479 0.00015 0.00000 0.00215 0.00216 -3.08263 D36 -1.05066 0.00027 0.00000 0.02148 0.02147 -1.02919 D37 -1.11388 -0.00006 0.00000 0.00990 0.00990 -1.10398 D38 1.13011 -0.00018 0.00000 -0.01294 -0.01293 1.11718 D39 -3.11894 -0.00005 0.00000 0.00639 0.00638 -3.11256 D40 2.81928 0.00015 0.00000 -0.09355 -0.09335 2.72593 D41 -0.34011 -0.00023 0.00000 -0.05099 -0.05108 -0.39119 D42 0.62294 0.00018 0.00000 -0.07503 -0.07493 0.54801 D43 -2.53645 -0.00021 0.00000 -0.03246 -0.03266 -2.56911 D44 -1.42809 0.00003 0.00000 -0.09639 -0.09626 -1.52435 D45 1.69570 -0.00035 0.00000 -0.05383 -0.05399 1.64171 D46 3.12640 -0.00020 0.00000 -0.04509 -0.04514 3.08126 D47 -1.11254 0.00007 0.00000 -0.02637 -0.02631 -1.13885 D48 -0.96958 -0.00019 0.00000 -0.06771 -0.06774 -1.03731 D49 1.07468 0.00008 0.00000 -0.04899 -0.04891 1.02577 D50 1.07240 -0.00012 0.00000 -0.05186 -0.05193 1.02046 D51 3.11665 0.00015 0.00000 -0.03313 -0.03311 3.08354 D52 3.10227 -0.00008 0.00000 0.05831 0.05876 -3.12216 D53 -0.02238 0.00030 0.00000 0.01828 0.01784 -0.00454 Item Value Threshold Converged? Maximum Force 0.002854 0.002500 NO RMS Force 0.000662 0.001667 YES Maximum Displacement 0.362511 0.010000 NO RMS Displacement 0.068679 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534319 0.000000 3 C 1.539045 2.503979 0.000000 4 N 1.457026 2.459130 2.525357 0.000000 5 S 2.770323 1.851414 4.156844 3.058951 0.000000 6 O 2.413323 3.683661 1.355774 2.767189 5.163142 7 O 2.439250 2.804122 1.212104 3.608342 4.615609 8 S 4.448464 3.073268 5.533872 5.022166 2.089192 9 C 4.907526 3.768274 5.858159 5.797621 3.073092 10 C 6.155917 4.906726 6.900056 7.141183 4.448113 11 C 6.900310 5.857403 7.520481 8.011132 5.533457 12 N 7.141360 5.797039 8.010885 7.947088 5.022362 13 O 8.220204 7.115604 8.807449 9.319615 6.745624 14 O 6.582956 5.771235 7.137888 7.757622 5.577984 15 H 1.096898 2.147883 2.123513 2.071891 2.935079 16 H 2.159786 1.092112 2.697795 3.396311 2.446628 17 H 2.173577 1.095098 2.771604 2.753249 2.442259 18 H 2.054404 3.355900 2.756470 1.017440 3.955057 19 H 2.049196 2.712812 2.744605 1.018820 3.458618 20 H 3.242073 4.346877 1.877670 3.712780 5.964572 21 H 4.248627 3.284272 5.057636 5.319104 3.039689 22 H 5.364318 4.404862 6.459613 6.118610 3.361872 23 H 6.020346 4.697480 6.570154 7.083656 4.605834 24 H 7.972031 6.597243 8.736177 8.832762 5.961399 25 H 7.524773 6.272348 8.511719 8.254673 5.262305 26 H 8.694796 7.704140 9.221460 9.843880 7.395973 6 7 8 9 10 6 O 0.000000 7 O 2.254580 0.000000 8 S 6.746023 5.578480 0.000000 9 C 7.116452 5.771663 1.851405 0.000000 10 C 8.220059 6.582257 2.770339 1.534343 0.000000 11 C 8.807614 7.137237 4.156844 2.503973 1.539049 12 N 9.319506 7.756874 3.058956 2.459234 1.457027 13 O 10.109741 8.356245 5.163039 3.683533 2.413276 14 O 8.357082 6.791059 4.615632 2.804114 2.439290 15 H 2.856767 2.942345 4.606601 4.698964 6.021255 16 H 4.026408 2.579906 3.040443 3.284482 4.247973 17 H 3.860132 2.932740 3.361403 4.404176 5.362621 18 H 2.524620 3.953738 5.961364 6.598207 7.972280 19 H 2.903303 3.711349 5.261653 6.272361 7.523844 20 H 0.982003 2.278622 7.396409 7.704897 8.694466 21 H 6.313700 4.927909 2.446619 1.092111 2.159750 22 H 7.636364 6.518588 2.442225 1.095101 2.173659 23 H 7.920733 6.095681 2.935253 2.147934 1.096903 24 H 10.068385 8.373890 3.955090 3.355970 2.054380 25 H 9.782151 8.362160 3.458598 2.712952 2.049189 26 H 10.489639 8.754520 5.964463 4.346739 3.242030 11 12 13 14 15 11 C 0.000000 12 N 2.525409 0.000000 13 O 1.355775 2.766989 0.000000 14 O 1.212103 3.608395 2.254573 0.000000 15 H 6.571368 7.084818 7.921910 6.097236 0.000000 16 H 5.056834 5.318676 6.312855 4.927377 2.463652 17 H 6.458032 6.116938 7.634587 6.517532 3.063268 18 H 8.736972 8.833182 10.069066 8.375243 2.365090 19 H 8.511211 8.253791 9.781417 8.362275 2.932226 20 H 9.221385 9.843514 10.489366 8.755179 3.673096 21 H 2.697769 3.396345 4.026364 2.579967 3.943524 22 H 2.771620 2.753539 3.859893 2.932621 4.996393 23 H 2.123425 2.071862 2.856874 2.942351 6.032124 24 H 2.756475 1.017443 2.524476 3.953741 7.944514 25 H 2.744668 1.018819 2.902871 3.711395 7.360140 26 H 1.877655 3.712603 0.982001 2.278592 8.303075 16 17 18 19 20 16 H 0.000000 17 H 1.774943 0.000000 18 H 4.183306 3.697099 0.000000 19 H 3.707361 2.583879 1.634159 0.000000 20 H 4.531418 4.422460 3.489038 3.734289 0.000000 21 H 2.615994 4.062557 6.044245 5.863881 6.855381 22 H 4.063232 5.141752 6.848239 6.695652 8.297051 23 H 3.942259 4.994007 7.943689 7.358232 8.301727 24 H 6.043421 6.846108 9.729243 9.098939 10.531416 25 H 5.863899 6.694571 9.100321 8.639498 10.366446 26 H 6.854565 8.295427 10.532416 10.365994 10.838650 21 22 23 24 25 21 H 0.000000 22 H 1.774959 0.000000 23 H 2.463543 3.063350 0.000000 24 H 4.183272 3.697355 2.364993 0.000000 25 H 3.707500 2.584248 2.932198 1.634149 0.000000 26 H 4.531390 4.422165 3.673190 3.488904 3.733892 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.049794 0.107250 0.416682 2 6 0 -1.837583 -0.331906 -0.415077 3 6 0 -3.748958 1.280981 -0.291968 4 7 0 -3.909806 -1.032045 0.708764 5 16 0 -0.927149 -1.671762 0.481378 6 8 0 -5.054740 1.400260 0.052751 7 8 0 -3.213854 2.014821 -1.094675 8 16 0 0.927265 -1.672154 -0.480843 9 6 0 1.837988 -0.332515 0.415623 10 6 0 3.049430 0.107481 -0.416857 11 6 0 3.748817 1.280969 0.291985 12 7 0 3.909515 -1.031348 -0.710540 13 8 0 5.054445 1.400391 -0.053266 14 8 0 3.214254 2.014055 1.095740 15 1 0 -2.686025 0.502100 1.373212 16 1 0 -1.175383 0.522090 -0.572845 17 1 0 -2.160603 -0.706035 -1.392280 18 1 0 -4.685713 -0.759089 1.307636 19 1 0 -4.316908 -1.400433 -0.149463 20 1 0 -5.399269 2.159507 -0.466068 21 1 0 1.175678 0.521226 0.574299 22 1 0 2.161803 -0.707087 1.392396 23 1 0 2.684812 0.502964 -1.372808 24 1 0 4.684814 -0.757680 -1.309880 25 1 0 4.317500 -1.400224 0.147056 26 1 0 5.399241 2.159290 0.465883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9188776 0.1997764 0.1742868 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1117.0443133483 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64451236 A.U. after 15 cycles Convg = 0.6046D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005551667 RMS 0.001391441 Step number 20 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.81D+00 RLast= 3.28D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00000 0.00230 0.00232 0.00280 0.00577 Eigenvalues --- 0.00678 0.00731 0.01364 0.01988 0.02083 Eigenvalues --- 0.03496 0.03915 0.03976 0.04112 0.04169 Eigenvalues --- 0.04368 0.04488 0.04930 0.05113 0.05433 Eigenvalues --- 0.05481 0.05707 0.05925 0.06531 0.06595 Eigenvalues --- 0.10962 0.11031 0.13595 0.14090 0.15857 Eigenvalues --- 0.16000 0.16000 0.16000 0.16047 0.17310 Eigenvalues --- 0.17342 0.19297 0.19557 0.20945 0.21785 Eigenvalues --- 0.22018 0.22560 0.23868 0.24996 0.25000 Eigenvalues --- 0.25019 0.25287 0.26163 0.27105 0.27284 Eigenvalues --- 0.28113 0.32838 0.34124 0.34288 0.34386 Eigenvalues --- 0.34478 0.34599 0.34627 0.35217 0.35430 Eigenvalues --- 0.37626 0.43519 0.43929 0.43944 0.43952 Eigenvalues --- 0.46056 0.47796 0.76628 0.92227 0.94348 Eigenvalues --- 0.97855 1.784541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.790 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.03371551 RMS(Int)= 0.00080380 Iteration 2 RMS(Cart)= 0.00082709 RMS(Int)= 0.00010426 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00010426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89944 -0.00129 0.00000 -0.00346 -0.00346 2.89598 R2 2.90837 0.00035 0.00000 -0.00919 -0.00919 2.89919 R3 2.75338 0.00132 0.00000 0.00826 0.00826 2.76164 R4 2.07284 0.00150 0.00000 0.00470 0.00470 2.07753 R5 3.49867 -0.00073 0.00000 -0.00568 -0.00568 3.49298 R6 2.06379 -0.00090 0.00000 -0.00056 -0.00056 2.06323 R7 2.06944 -0.00022 0.00000 0.00103 0.00103 2.07046 R8 2.56204 -0.00055 0.00000 0.00709 0.00709 2.56913 R9 2.29054 -0.00062 0.00000 -0.00331 -0.00331 2.28724 R10 1.92268 -0.00042 0.00000 0.00046 0.00046 1.92314 R11 1.92529 -0.00014 0.00000 0.00108 0.00108 1.92638 R12 3.94800 -0.00095 0.00000 0.00811 0.00811 3.95611 R13 1.85572 -0.00524 0.00000 -0.00803 -0.00803 1.84769 R14 3.49865 -0.00072 0.00000 -0.00561 -0.00561 3.49303 R15 2.89949 -0.00131 0.00000 -0.00352 -0.00352 2.89597 R16 2.06379 -0.00090 0.00000 -0.00057 -0.00057 2.06323 R17 2.06944 -0.00023 0.00000 0.00101 0.00101 2.07046 R18 2.90838 0.00036 0.00000 -0.00918 -0.00918 2.89920 R19 2.75338 0.00132 0.00000 0.00824 0.00824 2.76163 R20 2.07285 0.00150 0.00000 0.00469 0.00469 2.07754 R21 2.56204 -0.00055 0.00000 0.00709 0.00709 2.56913 R22 2.29054 -0.00062 0.00000 -0.00331 -0.00331 2.28723 R23 1.92269 -0.00042 0.00000 0.00045 0.00045 1.92314 R24 1.92529 -0.00014 0.00000 0.00109 0.00109 1.92638 R25 1.85571 -0.00523 0.00000 -0.00802 -0.00802 1.84769 A1 1.90454 -0.00085 0.00000 0.00536 0.00524 1.90978 A2 1.92965 -0.00014 0.00000 0.00156 0.00140 1.93105 A3 1.88994 0.00037 0.00000 -0.00265 -0.00265 1.88728 A4 2.00478 0.00181 0.00000 0.01637 0.01632 2.02111 A5 1.85215 -0.00016 0.00000 -0.00861 -0.00854 1.84361 A6 1.87801 -0.00108 0.00000 -0.01379 -0.01375 1.86427 A7 1.91045 -0.00114 0.00000 -0.00302 -0.00302 1.90743 A8 1.91086 0.00084 0.00000 0.00404 0.00404 1.91490 A9 1.92675 0.00076 0.00000 0.00401 0.00401 1.93076 A10 1.91525 0.00010 0.00000 0.00411 0.00411 1.91935 A11 1.90697 0.00029 0.00000 0.00456 0.00456 1.91153 A12 1.89346 -0.00085 0.00000 -0.01370 -0.01370 1.87976 A13 1.96877 -0.00389 0.00000 -0.01179 -0.01205 1.95672 A14 2.17256 0.00555 0.00000 0.02273 0.02246 2.19502 A15 2.14160 -0.00161 0.00000 -0.01004 -0.01030 2.13130 A16 1.93730 -0.00123 0.00000 -0.01335 -0.01341 1.92389 A17 1.92807 -0.00010 0.00000 -0.00526 -0.00532 1.92275 A18 1.86305 0.00049 0.00000 -0.00343 -0.00355 1.85949 A19 1.78607 -0.00204 0.00000 -0.00332 -0.00332 1.78276 A20 1.84585 0.00027 0.00000 -0.00887 -0.00887 1.83698 A21 1.78593 -0.00198 0.00000 -0.00303 -0.00303 1.78291 A22 1.91046 -0.00114 0.00000 -0.00303 -0.00303 1.90743 A23 1.91525 0.00010 0.00000 0.00407 0.00407 1.91932 A24 1.90694 0.00030 0.00000 0.00461 0.00461 1.91155 A25 1.91079 0.00085 0.00000 0.00422 0.00422 1.91501 A26 1.92683 0.00074 0.00000 0.00385 0.00386 1.93069 A27 1.89348 -0.00085 0.00000 -0.01374 -0.01374 1.87975 A28 1.90451 -0.00083 0.00000 0.00543 0.00531 1.90982 A29 1.92975 -0.00016 0.00000 0.00138 0.00122 1.93097 A30 1.88997 0.00036 0.00000 -0.00272 -0.00273 1.88724 A31 2.00484 0.00180 0.00000 0.01630 0.01625 2.02109 A32 1.85202 -0.00015 0.00000 -0.00840 -0.00832 1.84370 A33 1.87797 -0.00107 0.00000 -0.01374 -0.01369 1.86428 A34 1.96871 -0.00387 0.00000 -0.01170 -0.01198 1.95673 A35 2.17262 0.00553 0.00000 0.02270 0.02242 2.19503 A36 2.14159 -0.00162 0.00000 -0.01004 -0.01032 2.13127 A37 1.93726 -0.00123 0.00000 -0.01330 -0.01336 1.92389 A38 1.92806 -0.00010 0.00000 -0.00529 -0.00535 1.92271 A39 1.86303 0.00049 0.00000 -0.00344 -0.00356 1.85947 A40 1.84583 0.00028 0.00000 -0.00883 -0.00883 1.83699 D1 3.07936 -0.00070 0.00000 -0.01586 -0.01585 3.06350 D2 0.97927 -0.00064 0.00000 -0.02152 -0.02152 0.95776 D3 -1.10407 -0.00059 0.00000 -0.00964 -0.00963 -1.11370 D4 -0.98279 0.00090 0.00000 0.01030 0.01030 -0.97249 D5 -3.08287 0.00096 0.00000 0.00464 0.00464 -3.07824 D6 1.11697 0.00101 0.00000 0.01653 0.01652 1.13349 D7 1.07063 -0.00026 0.00000 -0.00708 -0.00708 1.06354 D8 -1.02946 -0.00021 0.00000 -0.01274 -0.01274 -1.04220 D9 -3.11280 -0.00015 0.00000 -0.00086 -0.00086 -3.11365 D10 2.72643 0.00115 0.00000 -0.01106 -0.01090 2.71553 D11 -0.39141 -0.00095 0.00000 -0.05272 -0.05278 -0.44419 D12 0.54866 0.00067 0.00000 -0.02964 -0.02958 0.51908 D13 -2.56917 -0.00142 0.00000 -0.07130 -0.07146 -2.64064 D14 -1.52381 0.00107 0.00000 -0.01607 -0.01596 -1.53977 D15 1.64154 -0.00102 0.00000 -0.05773 -0.05784 1.58370 D16 3.08127 0.00007 0.00000 0.02584 0.02579 3.10706 D17 -1.13878 -0.00015 0.00000 0.00983 0.00985 -1.12894 D18 -1.03738 0.00021 0.00000 0.04684 0.04685 -0.99053 D19 1.02575 -0.00002 0.00000 0.03083 0.03091 1.05666 D20 1.02055 0.00035 0.00000 0.03636 0.03629 1.05684 D21 3.08368 0.00012 0.00000 0.02035 0.02035 3.10403 D22 -2.84113 0.00030 0.00000 0.01133 0.01133 -2.82981 D23 -0.74373 0.00069 0.00000 0.01694 0.01695 -0.72678 D24 1.33026 -0.00011 0.00000 0.00544 0.00544 1.33570 D25 -3.12242 -0.00181 0.00000 -0.05318 -0.05284 3.10793 D26 -0.00410 0.00036 0.00000 -0.01186 -0.01220 -0.01630 D27 1.47330 -0.00019 0.00000 -0.00293 -0.00293 1.47037 D28 -2.83992 0.00028 0.00000 0.00716 0.00716 -2.83276 D29 -0.74260 0.00068 0.00000 0.01298 0.01298 -0.72962 D30 1.33139 -0.00011 0.00000 0.00144 0.00144 1.33283 D31 3.07943 -0.00070 0.00000 -0.01615 -0.01614 3.06329 D32 -0.98259 0.00090 0.00000 0.00984 0.00984 -0.97275 D33 1.07085 -0.00027 0.00000 -0.00762 -0.00762 1.06322 D34 0.97939 -0.00064 0.00000 -0.02187 -0.02187 0.95752 D35 -3.08263 0.00096 0.00000 0.00412 0.00411 -3.07852 D36 -1.02919 -0.00021 0.00000 -0.01335 -0.01335 -1.04254 D37 -1.10398 -0.00058 0.00000 -0.00996 -0.00995 -1.11393 D38 1.11718 0.00101 0.00000 0.01603 0.01603 1.13321 D39 -3.11256 -0.00016 0.00000 -0.00143 -0.00143 -3.11400 D40 2.72593 0.00116 0.00000 -0.01019 -0.01002 2.71590 D41 -0.39119 -0.00097 0.00000 -0.05317 -0.05323 -0.44442 D42 0.54801 0.00070 0.00000 -0.02853 -0.02847 0.51954 D43 -2.56911 -0.00143 0.00000 -0.07151 -0.07168 -2.64079 D44 -1.52435 0.00109 0.00000 -0.01514 -0.01502 -1.53937 D45 1.64171 -0.00104 0.00000 -0.05812 -0.05823 1.58348 D46 3.08126 0.00007 0.00000 0.02557 0.02552 3.10678 D47 -1.13885 -0.00016 0.00000 0.00957 0.00958 -1.12926 D48 -1.03731 0.00020 0.00000 0.04646 0.04648 -0.99084 D49 1.02577 -0.00003 0.00000 0.03046 0.03054 1.05630 D50 1.02046 0.00036 0.00000 0.03625 0.03619 1.05665 D51 3.08354 0.00013 0.00000 0.02024 0.02024 3.10379 D52 -3.12216 -0.00182 0.00000 -0.05377 -0.05341 3.10762 D53 -0.00454 0.00038 0.00000 -0.01113 -0.01149 -0.01603 Item Value Threshold Converged? Maximum Force 0.005552 0.002500 NO RMS Force 0.001391 0.001667 YES Maximum Displacement 0.144012 0.010000 NO RMS Displacement 0.033690 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532489 0.000000 3 C 1.534183 2.503171 0.000000 4 N 1.461399 2.462350 2.537928 0.000000 5 S 2.763413 1.848406 4.148491 3.048346 0.000000 6 O 2.402549 3.677122 1.359524 2.762755 5.146632 7 O 2.447299 2.838850 1.210354 3.639140 4.636911 8 S 4.441678 3.070412 5.525189 5.019809 2.093486 9 C 4.887016 3.757839 5.828709 5.778385 3.070620 10 C 6.128459 4.889100 6.862178 7.119368 4.442431 11 C 6.861428 5.830567 7.461886 7.978404 5.526017 12 N 7.119058 5.780036 7.979203 7.931043 5.019410 13 O 8.183984 7.089181 8.753904 9.288679 6.734903 14 O 6.557649 5.758822 7.075285 7.743737 5.603720 15 H 1.099383 2.146132 2.114540 2.067328 2.922447 16 H 2.160903 1.091815 2.692845 3.401359 2.446878 17 H 2.175272 1.095642 2.780881 2.767002 2.443480 18 H 2.049374 3.353338 2.743918 1.017682 3.954114 19 H 2.049871 2.708409 2.770680 1.019394 3.436941 20 H 3.225630 4.344373 1.871802 3.715832 5.949520 21 H 4.222805 3.273970 5.022878 5.292753 3.032635 22 H 5.345435 4.397389 6.429311 6.097762 3.362911 23 H 5.986443 4.671738 6.528034 7.057529 4.592670 24 H 7.949105 6.582860 8.702637 8.820314 5.962890 25 H 7.498499 6.250891 8.476288 8.230636 5.251340 26 H 8.647585 7.666201 9.144896 9.806226 7.388259 6 7 8 9 10 6 O 0.000000 7 O 2.250067 0.000000 8 S 6.734265 5.602588 0.000000 9 C 7.086958 5.757585 1.848434 0.000000 10 C 8.184345 6.559288 2.763428 1.532482 0.000000 11 C 8.753191 7.076639 4.148533 2.503213 1.534193 12 N 9.289135 7.745535 3.048420 2.462264 1.461389 13 O 10.060706 8.303016 5.146738 3.677234 2.402565 14 O 8.300761 6.704260 4.636984 2.838978 2.447315 15 H 2.847851 2.924512 4.590750 4.667857 5.984085 16 H 4.022986 2.598929 3.031091 3.273632 4.224644 17 H 3.860736 2.994734 3.364419 4.399229 5.349935 18 H 2.491152 3.946259 5.962982 6.580447 7.948544 19 H 2.914191 3.769334 5.252535 6.250373 7.500389 20 H 0.977756 2.261698 7.387514 7.664159 8.648333 21 H 6.279383 4.903497 2.446873 1.091812 2.160973 22 H 7.604434 6.498411 2.443518 1.095638 2.175211 23 H 7.881873 6.073373 2.922245 2.146097 1.099386 24 H 10.037032 8.359866 3.954041 3.353270 2.049369 25 H 9.747077 8.344691 3.437347 2.708428 2.049838 26 H 10.419359 8.663433 5.949639 4.344521 3.225648 11 12 13 14 15 11 C 0.000000 12 N 2.537919 0.000000 13 O 1.359526 2.762893 0.000000 14 O 1.210352 3.639159 2.250048 0.000000 15 H 6.524818 7.054666 7.878795 6.069544 0.000000 16 H 5.024976 5.294081 6.281811 4.905169 2.468968 17 H 6.433403 6.102284 7.609241 6.501374 3.065146 18 H 8.700702 8.819447 10.035375 8.356813 2.360898 19 H 8.477118 8.232482 9.748510 8.344270 2.928529 20 H 9.144678 9.807219 10.420016 8.661529 3.641154 21 H 2.692885 3.401349 4.023039 2.598963 3.905452 22 H 2.780979 2.766709 3.860985 2.995092 4.964845 23 H 2.114621 2.067331 2.847753 2.924526 5.991778 24 H 2.744030 1.017681 2.491389 3.946376 7.910223 25 H 2.770488 1.019396 2.914225 3.769241 7.325904 26 H 1.871815 3.715976 0.977756 2.261681 8.253770 16 17 18 19 20 16 H 0.000000 17 H 1.766347 0.000000 18 H 4.181074 3.700065 0.000000 19 H 3.705924 2.590503 1.632651 0.000000 20 H 4.523421 4.441235 3.455261 3.770046 0.000000 21 H 2.611883 4.059033 6.015198 5.838219 6.805787 22 H 4.057455 5.140227 6.832379 6.671959 8.249399 23 H 3.908813 4.971192 7.912409 7.330349 8.257190 24 H 6.017286 6.837852 9.715630 9.084979 10.494178 25 H 5.838701 6.675272 9.082085 8.609128 10.322890 26 H 6.808194 8.253865 10.491858 10.323745 10.737702 21 22 23 24 25 21 H 0.000000 22 H 1.766331 0.000000 23 H 2.469144 3.065084 0.000000 24 H 4.181110 3.699875 2.360834 0.000000 25 H 3.705888 2.590288 2.928513 1.632638 0.000000 26 H 4.523467 4.441610 3.641034 3.455507 3.770105 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.038201 0.100486 -0.395434 2 6 0 1.829249 -0.348847 0.432249 3 6 0 3.718932 1.287340 0.298612 4 7 0 3.902437 -1.036775 -0.704332 5 16 0 0.933632 -1.688717 -0.472860 6 8 0 5.029782 1.397700 -0.044605 7 8 0 3.183435 2.067731 1.053058 8 16 0 -0.933459 -1.687923 0.474057 9 6 0 -1.828135 -0.347231 -0.430825 10 6 0 -3.039060 0.100021 0.395085 11 6 0 -3.719039 1.287698 -0.298313 12 7 0 -3.903266 -1.038297 0.700106 13 8 0 -5.030544 1.397004 0.042741 14 8 0 -3.182392 2.069845 -1.050115 15 1 0 2.670001 0.490056 -1.355281 16 1 0 1.161751 0.498829 0.599433 17 1 0 2.148909 -0.719565 1.412462 18 1 0 4.685462 -0.737247 -1.281246 19 1 0 4.302248 -1.417308 0.152704 20 1 0 5.352016 2.193517 0.423206 21 1 0 -1.160801 0.501077 -0.595421 22 1 0 -2.145630 -0.716654 -1.412225 23 1 0 -2.673050 0.488040 1.356400 24 1 0 -4.687551 -0.740324 1.276112 25 1 0 -4.301256 -1.417310 -0.158451 26 1 0 -5.352200 2.193591 -0.424156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9062302 0.2020361 0.1750563 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1117.7692095453 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64524823 A.U. after 15 cycles Convg = 0.6156D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001793334 RMS 0.000557046 Step number 21 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.24D-01 DXMaxT set to 6.72D-01 Eigenvalues --- 0.00000 0.00230 0.00232 0.00282 0.00548 Eigenvalues --- 0.00663 0.00731 0.01364 0.01973 0.02095 Eigenvalues --- 0.03508 0.03889 0.03976 0.04210 0.04220 Eigenvalues --- 0.04247 0.04394 0.04909 0.05092 0.05485 Eigenvalues --- 0.05607 0.05690 0.05895 0.06540 0.06620 Eigenvalues --- 0.10958 0.11212 0.13595 0.14133 0.15831 Eigenvalues --- 0.16000 0.16000 0.16000 0.16026 0.17462 Eigenvalues --- 0.17719 0.19530 0.19935 0.20536 0.21939 Eigenvalues --- 0.21981 0.23056 0.24324 0.24998 0.25000 Eigenvalues --- 0.25027 0.25288 0.26266 0.27278 0.27287 Eigenvalues --- 0.28052 0.32943 0.34258 0.34384 0.34389 Eigenvalues --- 0.34478 0.34622 0.34628 0.35428 0.35686 Eigenvalues --- 0.37626 0.43642 0.43929 0.43944 0.43952 Eigenvalues --- 0.46333 0.51651 0.76628 0.91598 0.92228 Eigenvalues --- 0.94348 1.317661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.99257 -0.03910 0.04653 Cosine: 0.988 > 0.500 Length: 0.974 GDIIS step was calculated using 3 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.02376166 RMS(Int)= 0.00044082 Iteration 2 RMS(Cart)= 0.00051538 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89598 -0.00053 -0.00031 0.00126 0.00095 2.89693 R2 2.89919 0.00124 -0.00030 0.00057 0.00027 2.89945 R3 2.76164 -0.00096 0.00055 -0.00211 -0.00156 2.76008 R4 2.07753 0.00027 0.00022 0.00012 0.00034 2.07788 R5 3.49298 0.00008 -0.00013 -0.00025 -0.00038 3.49260 R6 2.06323 -0.00044 -0.00002 -0.00030 -0.00032 2.06291 R7 2.07046 -0.00017 0.00004 0.00013 0.00017 2.07064 R8 2.56913 -0.00104 0.00031 -0.00073 -0.00042 2.56871 R9 2.28724 0.00114 -0.00019 0.00029 0.00010 2.28734 R10 1.92314 -0.00023 0.00004 -0.00017 -0.00013 1.92301 R11 1.92638 -0.00018 0.00008 -0.00022 -0.00014 1.92623 R12 3.95611 -0.00171 0.00043 -0.00042 0.00002 3.95613 R13 1.84769 -0.00134 -0.00018 -0.00020 -0.00038 1.84731 R14 3.49303 0.00006 -0.00013 -0.00026 -0.00038 3.49265 R15 2.89597 -0.00052 -0.00031 0.00126 0.00095 2.89692 R16 2.06323 -0.00043 -0.00002 -0.00029 -0.00031 2.06291 R17 2.07046 -0.00016 0.00004 0.00014 0.00018 2.07063 R18 2.89920 0.00123 -0.00030 0.00057 0.00027 2.89947 R19 2.76163 -0.00095 0.00055 -0.00212 -0.00157 2.76006 R20 2.07754 0.00027 0.00022 0.00013 0.00035 2.07789 R21 2.56913 -0.00105 0.00031 -0.00073 -0.00042 2.56871 R22 2.28723 0.00114 -0.00019 0.00029 0.00010 2.28734 R23 1.92314 -0.00023 0.00004 -0.00017 -0.00013 1.92301 R24 1.92638 -0.00018 0.00008 -0.00022 -0.00014 1.92624 R25 1.84769 -0.00134 -0.00018 -0.00020 -0.00038 1.84731 A1 1.90978 -0.00022 0.00038 -0.00210 -0.00173 1.90805 A2 1.93105 0.00002 0.00007 0.00025 0.00031 1.93137 A3 1.88728 0.00003 0.00013 -0.00217 -0.00205 1.88524 A4 2.02111 0.00030 0.00041 0.00508 0.00549 2.02660 A5 1.84361 -0.00009 -0.00032 -0.00231 -0.00263 1.84098 A6 1.86427 -0.00006 -0.00073 0.00074 0.00001 1.86428 A7 1.90743 0.00034 -0.00010 0.00002 -0.00008 1.90735 A8 1.91490 0.00000 0.00037 -0.00052 -0.00016 1.91474 A9 1.93076 0.00003 0.00023 -0.00008 0.00015 1.93091 A10 1.91935 -0.00032 0.00008 0.00031 0.00039 1.91975 A11 1.91153 -0.00025 0.00021 -0.00064 -0.00043 1.91111 A12 1.87976 0.00018 -0.00080 0.00092 0.00013 1.87989 A13 1.95672 -0.00133 -0.00095 0.00245 0.00148 1.95820 A14 2.19502 0.00006 0.00132 -0.00306 -0.00176 2.19326 A15 2.13130 0.00126 -0.00036 0.00056 0.00019 2.13149 A16 1.92389 -0.00005 -0.00075 0.00050 -0.00025 1.92364 A17 1.92275 0.00010 -0.00029 0.00056 0.00027 1.92302 A18 1.85949 0.00009 -0.00010 -0.00094 -0.00104 1.85845 A19 1.78276 -0.00119 -0.00008 -0.00020 -0.00029 1.78247 A20 1.83698 0.00179 -0.00024 -0.00024 -0.00048 1.83650 A21 1.78291 -0.00128 -0.00008 -0.00026 -0.00034 1.78257 A22 1.90743 0.00035 -0.00010 0.00001 -0.00009 1.90734 A23 1.91932 -0.00030 0.00008 0.00032 0.00040 1.91971 A24 1.91155 -0.00027 0.00022 -0.00064 -0.00043 1.91113 A25 1.91501 -0.00002 0.00037 -0.00054 -0.00017 1.91483 A26 1.93069 0.00005 0.00023 -0.00006 0.00017 1.93085 A27 1.87975 0.00019 -0.00080 0.00093 0.00013 1.87987 A28 1.90982 -0.00024 0.00038 -0.00214 -0.00177 1.90805 A29 1.93097 0.00005 0.00007 0.00027 0.00032 1.93129 A30 1.88724 0.00004 0.00013 -0.00216 -0.00203 1.88521 A31 2.02109 0.00030 0.00041 0.00507 0.00548 2.02657 A32 1.84370 -0.00009 -0.00032 -0.00228 -0.00260 1.84111 A33 1.86428 -0.00007 -0.00073 0.00075 0.00002 1.86430 A34 1.95673 -0.00134 -0.00095 0.00245 0.00148 1.95821 A35 2.19503 0.00006 0.00131 -0.00308 -0.00178 2.19325 A36 2.13127 0.00127 -0.00036 0.00056 0.00019 2.13146 A37 1.92389 -0.00006 -0.00075 0.00051 -0.00024 1.92365 A38 1.92271 0.00011 -0.00029 0.00057 0.00027 1.92298 A39 1.85947 0.00009 -0.00010 -0.00094 -0.00105 1.85842 A40 1.83699 0.00179 -0.00024 -0.00025 -0.00049 1.83651 D1 3.06350 -0.00015 -0.00073 -0.00523 -0.00596 3.05755 D2 0.95776 0.00002 -0.00099 -0.00530 -0.00629 0.95147 D3 -1.11370 -0.00022 -0.00038 -0.00606 -0.00644 -1.12014 D4 -0.97249 0.00009 0.00014 0.00000 0.00014 -0.97235 D5 -3.07824 0.00027 -0.00012 -0.00007 -0.00019 -3.07843 D6 1.13349 0.00002 0.00049 -0.00083 -0.00034 1.13315 D7 1.06354 0.00005 -0.00062 -0.00024 -0.00086 1.06268 D8 -1.04220 0.00022 -0.00089 -0.00031 -0.00120 -1.04340 D9 -3.11365 -0.00002 -0.00027 -0.00107 -0.00135 -3.11500 D10 2.71553 0.00026 0.00439 -0.05432 -0.04992 2.66561 D11 -0.44419 -0.00027 0.00277 -0.05758 -0.05482 -0.49901 D12 0.51908 0.00017 0.00366 -0.05686 -0.05320 0.46588 D13 -2.64064 -0.00035 0.00204 -0.06013 -0.05809 -2.69873 D14 -1.53977 0.00014 0.00456 -0.05909 -0.05452 -1.59430 D15 1.58370 -0.00039 0.00294 -0.06236 -0.05942 1.52428 D16 3.10706 -0.00003 0.00191 -0.00416 -0.00225 3.10481 D17 -1.12894 0.00010 0.00115 -0.00466 -0.00351 -1.13245 D18 -0.99053 -0.00007 0.00281 -0.00274 0.00008 -0.99045 D19 1.05666 0.00007 0.00205 -0.00324 -0.00119 1.05547 D20 1.05684 -0.00005 0.00215 -0.00213 0.00002 1.05686 D21 3.10403 0.00009 0.00139 -0.00263 -0.00124 3.10278 D22 -2.82981 0.00022 0.00070 0.00608 0.00677 -2.82303 D23 -0.72678 0.00024 0.00114 0.00563 0.00677 -0.72001 D24 1.33570 0.00012 0.00034 0.00656 0.00690 1.34260 D25 3.10793 -0.00035 -0.00233 -0.00342 -0.00574 3.10219 D26 -0.01630 0.00017 -0.00076 -0.00025 -0.00102 -0.01732 D27 1.47037 -0.00000 -0.00043 0.00078 0.00035 1.47073 D28 -2.83276 0.00025 0.00060 0.00618 0.00679 -2.82597 D29 -0.72962 0.00025 0.00105 0.00572 0.00676 -0.72286 D30 1.33283 0.00014 0.00025 0.00665 0.00690 1.33973 D31 3.06329 -0.00016 -0.00074 -0.00534 -0.00608 3.05721 D32 -0.97275 0.00010 0.00013 -0.00015 -0.00002 -0.97278 D33 1.06322 0.00006 -0.00064 -0.00037 -0.00100 1.06222 D34 0.95752 0.00002 -0.00100 -0.00540 -0.00640 0.95113 D35 -3.07852 0.00027 -0.00013 -0.00021 -0.00035 -3.07887 D36 -1.04254 0.00023 -0.00090 -0.00043 -0.00133 -1.04387 D37 -1.11393 -0.00023 -0.00039 -0.00617 -0.00655 -1.12048 D38 1.13321 0.00002 0.00048 -0.00098 -0.00050 1.13271 D39 -3.11400 -0.00001 -0.00029 -0.00119 -0.00148 -3.11548 D40 2.71590 0.00025 0.00442 -0.05398 -0.04956 2.66635 D41 -0.44442 -0.00025 0.00277 -0.05798 -0.05521 -0.49963 D42 0.51954 0.00015 0.00370 -0.05649 -0.05279 0.46675 D43 -2.64079 -0.00035 0.00205 -0.06049 -0.05845 -2.69923 D44 -1.53937 0.00013 0.00459 -0.05875 -0.05415 -1.59353 D45 1.58348 -0.00037 0.00294 -0.06275 -0.05980 1.52368 D46 3.10678 -0.00002 0.00191 -0.00413 -0.00223 3.10456 D47 -1.12926 0.00011 0.00115 -0.00464 -0.00349 -1.13275 D48 -0.99084 -0.00006 0.00281 -0.00277 0.00003 -0.99080 D49 1.05630 0.00007 0.00205 -0.00328 -0.00123 1.05507 D50 1.05665 -0.00005 0.00215 -0.00213 0.00002 1.05667 D51 3.10379 0.00008 0.00139 -0.00264 -0.00124 3.10254 D52 3.10762 -0.00033 -0.00234 -0.00378 -0.00611 3.10151 D53 -0.01603 0.00015 -0.00074 0.00009 -0.00066 -0.01669 Item Value Threshold Converged? Maximum Force 0.001793 0.002500 YES RMS Force 0.000557 0.001667 YES Maximum Displacement 0.122250 0.010000 NO RMS Displacement 0.023818 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532989 0.000000 3 C 1.534325 2.502166 0.000000 4 N 1.460570 2.462361 2.541712 0.000000 5 S 2.763554 1.848206 4.147490 3.048468 0.000000 6 O 2.403684 3.666328 1.359304 2.755874 5.142530 7 O 2.446392 2.847671 1.210409 3.650880 4.638034 8 S 4.440312 3.069918 5.520976 5.020926 2.093495 9 C 4.881664 3.757157 5.818715 5.773601 3.070056 10 C 6.118492 4.883770 6.844895 7.112308 4.441018 11 C 6.843989 5.820450 7.434759 7.963476 5.521677 12 N 7.112119 5.775424 7.964543 7.928709 5.020598 13 O 8.173254 7.087934 8.741433 9.276381 6.725840 14 O 6.527384 5.735766 7.024987 7.720317 5.602188 15 H 1.099565 2.145176 2.112769 2.066760 2.920458 16 H 2.161102 1.091646 2.688377 3.400932 2.446882 17 H 2.175892 1.095734 2.782797 2.767261 2.443030 18 H 2.048419 3.353209 2.748700 1.017612 3.953372 19 H 2.049265 2.710135 2.775311 1.019319 3.439660 20 H 3.225936 4.335832 1.871141 3.713739 5.945615 21 H 4.214311 3.273102 5.010707 5.283125 3.029158 22 H 5.345565 4.401233 6.424970 6.097146 3.366221 23 H 5.969711 4.659779 6.503565 7.044629 4.586004 24 H 7.938770 6.575109 8.683253 8.815332 5.962413 25 H 7.497467 6.251717 8.467448 8.233955 5.257838 26 H 8.631513 7.660339 9.124035 9.789245 7.378906 6 7 8 9 10 6 O 0.000000 7 O 2.250036 0.000000 8 S 6.725263 5.601168 0.000000 9 C 7.085894 5.734774 1.848230 0.000000 10 C 8.173856 6.529255 2.763559 1.532983 0.000000 11 C 8.740885 7.026491 4.147491 2.502165 1.534333 12 N 9.277155 7.722407 3.048649 2.462283 1.460559 13 O 10.060158 8.275722 5.142698 3.666502 2.403700 14 O 8.273557 6.615704 4.638042 2.847815 2.446394 15 H 2.872532 2.900308 4.584145 4.655860 5.967306 16 H 4.017394 2.593196 3.027706 3.272815 4.216212 17 H 3.834662 3.026901 3.367811 4.403088 5.350112 18 H 2.496928 3.952545 5.962437 6.572523 7.938081 19 H 2.885404 3.797391 5.258944 6.251041 7.499269 20 H 0.977556 2.261203 7.378232 7.658573 8.632591 21 H 6.280374 4.874163 2.446879 1.091647 2.161163 22 H 7.614031 6.476738 2.443067 1.095731 2.175845 23 H 7.859126 6.041172 2.920179 2.145151 1.099570 24 H 10.019252 8.332002 3.953387 3.353148 2.048416 25 H 9.744945 8.323413 3.440221 2.710159 2.049235 26 H 10.414648 8.621362 5.945781 4.336050 3.225943 11 12 13 14 15 11 C 0.000000 12 N 2.541687 0.000000 13 O 1.359305 2.756088 0.000000 14 O 1.210407 3.650930 2.250016 0.000000 15 H 6.500132 7.041822 7.855764 6.037098 0.000000 16 H 5.012706 5.284647 6.282605 4.875556 2.467947 17 H 6.428965 6.101905 7.618663 6.479430 3.064738 18 H 8.681034 8.814443 10.017244 8.328660 2.360028 19 H 8.468054 8.235845 9.746090 8.322712 2.928131 20 H 9.124117 9.790619 10.415397 8.619681 3.655808 21 H 2.688302 3.400926 4.017372 2.593087 3.888830 22 H 2.782915 2.766922 3.835134 3.027496 4.959518 23 H 2.112877 2.066770 2.872288 2.900201 5.968344 24 H 2.748815 1.017611 2.497175 3.952662 7.894096 25 H 2.775090 1.019322 2.885648 3.797405 7.319285 26 H 1.871148 3.713971 0.977556 2.261175 8.226492 16 17 18 19 20 16 H 0.000000 17 H 1.766366 0.000000 18 H 4.180385 3.700773 0.000000 19 H 3.706857 2.592679 1.631902 0.000000 20 H 4.516547 4.423039 3.462056 3.754546 0.000000 21 H 2.614264 4.063780 6.001740 5.834487 6.801679 22 H 4.062243 5.146530 6.828669 6.675812 8.253232 23 H 3.892286 4.965907 7.896233 7.323705 8.230268 24 H 6.004019 6.834386 9.707858 9.085745 10.471232 25 H 5.835138 6.679358 9.082773 8.617683 10.315143 26 H 6.803769 8.257405 10.468499 10.315636 10.726522 21 22 23 24 25 21 H 0.000000 22 H 1.766355 0.000000 23 H 2.468174 3.064697 0.000000 24 H 4.180422 3.700551 2.359976 0.000000 25 H 3.706792 2.592408 2.928124 1.631885 0.000000 26 H 4.516487 4.423719 3.655486 3.462313 3.754870 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.032756 0.100615 -0.398364 2 6 0 1.828614 -0.355845 0.433346 3 6 0 3.705674 1.292842 0.294403 4 7 0 3.899192 -1.031718 -0.715185 5 16 0 0.933792 -1.695519 -0.472432 6 8 0 5.029806 1.377892 -0.000806 7 8 0 3.151955 2.099556 1.006933 8 16 0 -0.933658 -1.694732 0.473797 9 6 0 -1.827542 -0.354386 -0.431961 10 6 0 -3.033700 0.100072 0.397910 11 6 0 -3.705739 1.293116 -0.294325 12 7 0 -3.900229 -1.033266 0.710809 13 8 0 -5.030352 1.377549 -0.001100 14 8 0 -3.150775 2.101644 -1.003819 15 1 0 2.656891 0.491004 -1.355112 16 1 0 1.159347 0.489006 0.606551 17 1 0 2.153769 -0.729339 1.410796 18 1 0 4.677225 -0.727402 -1.296211 19 1 0 4.306943 -1.412042 0.138106 20 1 0 5.343781 2.182355 0.457314 21 1 0 -1.158449 0.491114 -0.602662 22 1 0 -2.150486 -0.726730 -1.410579 23 1 0 -2.660073 0.488926 1.356164 24 1 0 -4.679565 -0.730448 1.290868 25 1 0 -4.306120 -1.412079 -0.144042 26 1 0 -5.343607 2.182922 -0.458113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9038723 0.2031073 0.1754611 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1118.2424073337 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64532213 A.U. after 11 cycles Convg = 0.6846D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001820941 RMS 0.000520873 Step number 22 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.93D-01 DXMaxT set to 6.72D-01 Eigenvalues --- 0.00000 0.00230 0.00232 0.00259 0.00374 Eigenvalues --- 0.00637 0.00731 0.01364 0.01983 0.02071 Eigenvalues --- 0.03503 0.03976 0.03980 0.04192 0.04201 Eigenvalues --- 0.04250 0.04645 0.04910 0.05072 0.05503 Eigenvalues --- 0.05690 0.05764 0.05920 0.06533 0.06621 Eigenvalues --- 0.10541 0.10957 0.13563 0.13600 0.14147 Eigenvalues --- 0.15920 0.16000 0.16000 0.16000 0.16462 Eigenvalues --- 0.17465 0.18017 0.19593 0.20172 0.21831 Eigenvalues --- 0.21981 0.23160 0.24996 0.25000 0.25022 Eigenvalues --- 0.25287 0.25754 0.26273 0.26692 0.27284 Eigenvalues --- 0.28117 0.31954 0.34301 0.34386 0.34477 Eigenvalues --- 0.34525 0.34579 0.34627 0.35423 0.35665 Eigenvalues --- 0.37623 0.37800 0.43900 0.43930 0.43951 Eigenvalues --- 0.43959 0.47596 0.58420 0.76628 0.92227 Eigenvalues --- 0.94348 1.046091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 8.43936 -7.28810 0.30515 -0.45642 Cosine: 0.615 > 0.500 Length: 3.134 GDIIS step was calculated using 4 of the last 22 vectors. Maximum step size ( 0.672) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.08486624 RMS(Int)= 0.00516597 Iteration 2 RMS(Cart)= 0.00642277 RMS(Int)= 0.00003924 Iteration 3 RMS(Cart)= 0.00003051 RMS(Int)= 0.00003153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003153 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89693 -0.00054 0.00383 -0.00071 0.00311 2.90004 R2 2.89945 0.00125 0.00165 0.00111 0.00276 2.90221 R3 2.76008 -0.00090 -0.00639 -0.00005 -0.00644 2.75363 R4 2.07788 0.00019 0.00029 0.00028 0.00057 2.07845 R5 3.49260 0.00017 -0.00077 0.00075 -0.00002 3.49258 R6 2.06291 -0.00035 -0.00087 -0.00012 -0.00099 2.06193 R7 2.07064 -0.00013 0.00038 0.00004 0.00043 2.07106 R8 2.56871 -0.00095 -0.00219 -0.00027 -0.00247 2.56624 R9 2.28734 0.00105 0.00092 -0.00020 0.00073 2.28807 R10 1.92301 -0.00017 -0.00051 0.00008 -0.00044 1.92257 R11 1.92623 -0.00013 -0.00067 0.00006 -0.00060 1.92563 R12 3.95613 -0.00165 -0.00136 -0.00155 -0.00291 3.95322 R13 1.84731 -0.00110 -0.00067 -0.00106 -0.00173 1.84559 R14 3.49265 0.00014 -0.00079 0.00075 -0.00005 3.49260 R15 2.89692 -0.00053 0.00383 -0.00070 0.00313 2.90005 R16 2.06291 -0.00035 -0.00085 -0.00013 -0.00098 2.06193 R17 2.07063 -0.00013 0.00039 0.00004 0.00043 2.07106 R18 2.89947 0.00123 0.00165 0.00111 0.00275 2.90222 R19 2.76006 -0.00088 -0.00640 -0.00003 -0.00643 2.75362 R20 2.07789 0.00019 0.00031 0.00024 0.00055 2.07844 R21 2.56871 -0.00096 -0.00219 -0.00027 -0.00247 2.56625 R22 2.28734 0.00105 0.00092 -0.00019 0.00073 2.28807 R23 1.92301 -0.00016 -0.00052 0.00008 -0.00044 1.92257 R24 1.92624 -0.00013 -0.00066 0.00006 -0.00060 1.92564 R25 1.84731 -0.00110 -0.00067 -0.00106 -0.00173 1.84559 A1 1.90805 -0.00012 -0.00631 -0.00108 -0.00745 1.90060 A2 1.93137 0.00002 0.00068 -0.00006 0.00066 1.93202 A3 1.88524 -0.00000 -0.00652 -0.00028 -0.00686 1.87838 A4 2.02660 0.00013 0.01485 0.00055 0.01542 2.04201 A5 1.84098 -0.00007 -0.00667 -0.00029 -0.00709 1.83389 A6 1.86428 0.00004 0.00242 0.00118 0.00361 1.86789 A7 1.90735 0.00044 0.00004 0.00067 0.00072 1.90807 A8 1.91474 -0.00006 -0.00174 0.00027 -0.00147 1.91328 A9 1.93091 -0.00003 -0.00032 0.00029 -0.00003 1.93088 A10 1.91975 -0.00033 0.00097 -0.00089 0.00008 1.91982 A11 1.91111 -0.00028 -0.00192 -0.00091 -0.00283 1.90828 A12 1.87989 0.00025 0.00300 0.00054 0.00354 1.88343 A13 1.95820 -0.00113 0.00758 -0.00168 0.00591 1.96411 A14 2.19326 -0.00016 -0.00946 0.00103 -0.00841 2.18485 A15 2.13149 0.00128 0.00160 0.00060 0.00221 2.13370 A16 1.92364 0.00005 0.00174 0.00052 0.00227 1.92590 A17 1.92302 0.00009 0.00172 0.00082 0.00254 1.92556 A18 1.85845 0.00006 -0.00275 0.00064 -0.00210 1.85635 A19 1.78247 -0.00107 -0.00061 -0.00123 -0.00184 1.78063 A20 1.83650 0.00182 -0.00076 0.00326 0.00250 1.83900 A21 1.78257 -0.00114 -0.00078 -0.00112 -0.00190 1.78067 A22 1.90734 0.00045 0.00002 0.00072 0.00075 1.90809 A23 1.91971 -0.00032 0.00098 -0.00088 0.00010 1.91981 A24 1.91113 -0.00030 -0.00192 -0.00094 -0.00286 1.90827 A25 1.91483 -0.00008 -0.00179 0.00027 -0.00153 1.91331 A26 1.93085 -0.00002 -0.00026 0.00025 -0.00002 1.93084 A27 1.87987 0.00025 0.00301 0.00056 0.00357 1.88344 A28 1.90805 -0.00013 -0.00645 -0.00087 -0.00738 1.90067 A29 1.93129 0.00004 0.00072 -0.00005 0.00071 1.93200 A30 1.88521 0.00000 -0.00648 -0.00028 -0.00682 1.87839 A31 2.02657 0.00013 0.01482 0.00066 0.01549 2.04206 A32 1.84111 -0.00008 -0.00658 -0.00063 -0.00734 1.83377 A33 1.86430 0.00003 0.00245 0.00115 0.00361 1.86791 A34 1.95821 -0.00115 0.00758 -0.00167 0.00592 1.96413 A35 2.19325 -0.00015 -0.00951 0.00108 -0.00841 2.18484 A36 2.13146 0.00129 0.00160 0.00065 0.00226 2.13372 A37 1.92365 0.00004 0.00175 0.00049 0.00224 1.92589 A38 1.92298 0.00010 0.00174 0.00086 0.00260 1.92559 A39 1.85842 0.00006 -0.00277 0.00068 -0.00208 1.85635 A40 1.83651 0.00182 -0.00079 0.00329 0.00250 1.83901 D1 3.05755 -0.00007 -0.01497 0.00342 -0.01153 3.04602 D2 0.95147 0.00009 -0.01511 0.00392 -0.01116 0.94030 D3 -1.12014 -0.00016 -0.01752 0.00291 -0.01459 -1.13472 D4 -0.97235 0.00002 0.00018 0.00325 0.00342 -0.96893 D5 -3.07843 0.00018 0.00004 0.00376 0.00379 -3.07464 D6 1.13315 -0.00007 -0.00237 0.00274 0.00036 1.13352 D7 1.06268 0.00007 -0.00033 0.00447 0.00412 1.06680 D8 -1.04340 0.00023 -0.00047 0.00497 0.00449 -1.03891 D9 -3.11500 -0.00002 -0.00288 0.00396 0.00106 -3.11394 D10 2.66561 0.00016 -0.16197 -0.01743 -0.17947 2.48614 D11 -0.49901 -0.00023 -0.17126 -0.01965 -0.19092 -0.68993 D12 0.46588 0.00013 -0.16926 -0.01684 -0.18613 0.27975 D13 -2.69873 -0.00025 -0.17855 -0.01906 -0.19758 -2.89631 D14 -1.59430 0.00006 -0.17613 -0.01843 -0.19454 -1.78884 D15 1.52428 -0.00032 -0.18542 -0.02064 -0.20599 1.31829 D16 3.10481 -0.00004 -0.01305 -0.00105 -0.01412 3.09069 D17 -1.13245 0.00012 -0.01430 0.00055 -0.01379 -1.14624 D18 -0.99045 -0.00008 -0.00909 -0.00215 -0.01124 -1.00170 D19 1.05547 0.00007 -0.01034 -0.00056 -0.01091 1.04456 D20 1.05686 -0.00007 -0.00704 -0.00136 -0.00837 1.04849 D21 3.10278 0.00009 -0.00829 0.00023 -0.00803 3.09475 D22 -2.82303 0.00018 0.01733 0.00130 0.01862 -2.80441 D23 -0.72001 0.00018 0.01582 0.00150 0.01732 -0.70269 D24 1.34260 0.00012 0.01890 0.00108 0.01998 1.36258 D25 3.10219 -0.00022 -0.00936 0.00039 -0.00905 3.09314 D26 -0.01732 0.00016 -0.00041 0.00251 0.00218 -0.01514 D27 1.47073 0.00005 0.00257 0.00777 0.01034 1.48107 D28 -2.82597 0.00021 0.01760 0.00199 0.01960 -2.80637 D29 -0.72286 0.00019 0.01602 0.00223 0.01825 -0.70461 D30 1.33973 0.00013 0.01911 0.00182 0.02093 1.36066 D31 3.05721 -0.00008 -0.01530 0.00379 -0.01148 3.04573 D32 -0.97278 0.00002 -0.00027 0.00394 0.00366 -0.96912 D33 1.06222 0.00008 -0.00071 0.00513 0.00440 1.06662 D34 0.95113 0.00008 -0.01541 0.00426 -0.01112 0.94000 D35 -3.07887 0.00018 -0.00038 0.00441 0.00402 -3.07485 D36 -1.04387 0.00024 -0.00082 0.00560 0.00476 -1.03911 D37 -1.12048 -0.00017 -0.01783 0.00325 -0.01455 -1.13504 D38 1.13271 -0.00006 -0.00280 0.00340 0.00059 1.13330 D39 -3.11548 -0.00001 -0.00324 0.00459 0.00133 -3.11415 D40 2.66635 0.00013 -0.16100 -0.01971 -0.18078 2.48556 D41 -0.49963 -0.00019 -0.17242 -0.01726 -0.18970 -0.68933 D42 0.46675 0.00009 -0.16820 -0.01941 -0.18763 0.27912 D43 -2.69923 -0.00023 -0.17962 -0.01695 -0.19655 -2.89578 D44 -1.59353 0.00003 -0.17514 -0.02078 -0.19590 -1.78943 D45 1.52368 -0.00029 -0.18656 -0.01833 -0.20482 1.31886 D46 3.10456 -0.00003 -0.01299 -0.00096 -0.01397 3.09058 D47 -1.13275 0.00013 -0.01424 0.00069 -0.01359 -1.14634 D48 -0.99080 -0.00007 -0.00922 -0.00167 -0.01089 -1.00169 D49 1.05507 0.00009 -0.01047 -0.00003 -0.01050 1.04457 D50 1.05667 -0.00008 -0.00706 -0.00127 -0.00829 1.04838 D51 3.10254 0.00008 -0.00831 0.00038 -0.00790 3.09464 D52 3.10151 -0.00019 -0.01042 0.00265 -0.00785 3.09366 D53 -0.01669 0.00014 0.00058 0.00028 0.00094 -0.01575 Item Value Threshold Converged? Maximum Force 0.001821 0.002500 YES RMS Force 0.000521 0.001667 YES Maximum Displacement 0.368460 0.010000 NO RMS Displacement 0.085524 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534637 0.000000 3 C 1.535785 2.498068 0.000000 4 N 1.457161 2.461520 2.552219 0.000000 5 S 2.765517 1.848193 4.145706 3.047938 0.000000 6 O 2.408610 3.617730 1.357998 2.741296 5.122252 7 O 2.442846 2.885519 1.210793 3.679467 4.648253 8 S 4.435093 3.066394 5.506201 5.020937 2.091956 9 C 4.870808 3.760386 5.799029 5.758979 3.066455 10 C 6.092343 4.872268 6.801132 7.090851 4.435585 11 C 6.800514 5.800219 7.372475 7.920702 5.506714 12 N 7.090755 5.760264 7.921440 7.917687 5.020765 13 O 8.137225 7.084862 8.715368 9.225694 6.680599 14 O 6.459872 5.687796 6.907747 7.666578 5.607419 15 H 1.099868 2.141695 2.108777 2.066732 2.919136 16 H 2.161094 1.091125 2.675684 3.398139 2.446562 17 H 2.177493 1.095960 2.784219 2.767499 2.440967 18 H 2.046773 3.353216 2.768792 1.017382 3.948392 19 H 2.047743 2.717141 2.786359 1.019000 3.448352 20 H 3.229768 4.298991 1.871074 3.709605 5.929190 21 H 4.195875 3.278431 4.988949 5.255206 3.016880 22 H 5.353669 4.418658 6.426329 6.095387 3.373302 23 H 5.919551 4.626993 6.431891 7.005112 4.566509 24 H 7.905865 6.548949 8.624275 8.795130 5.956487 25 H 7.498319 6.256097 8.447606 8.242699 5.275733 26 H 8.588382 7.651821 9.085461 9.731762 7.337332 6 7 8 9 10 6 O 0.000000 7 O 2.250572 0.000000 8 S 6.680506 5.606805 0.000000 9 C 7.083540 5.686912 1.848206 0.000000 10 C 8.137836 6.460923 2.765548 1.534639 0.000000 11 C 8.715014 6.908346 4.145756 2.498134 1.535789 12 N 9.226584 7.667846 3.048062 2.461494 1.457154 13 O 10.061999 8.222086 5.122267 3.617620 2.408632 14 O 8.220879 6.392465 4.648149 2.885415 2.442844 15 H 2.960365 2.815983 4.565165 4.624270 5.917904 16 H 3.985324 2.595448 3.015950 3.278283 4.197237 17 H 3.726543 3.136815 3.374423 4.419898 5.356760 18 H 2.545254 3.964246 5.956426 6.547119 7.905343 19 H 2.788074 3.878497 5.276503 6.255609 7.499509 20 H 0.976642 2.264486 7.337222 7.650597 8.589238 21 H 6.291625 4.809832 2.446565 1.091127 2.161120 22 H 7.651360 6.433310 2.440968 1.095958 2.177465 23 H 7.776843 5.962246 2.919075 2.141699 1.099863 24 H 9.947780 8.263210 3.948445 3.353187 2.046756 25 H 9.732420 8.278032 3.448625 2.717180 2.047759 26 H 10.419011 8.536532 5.929166 4.298848 3.229798 11 12 13 14 15 11 C 0.000000 12 N 2.552255 0.000000 13 O 1.357999 2.741284 0.000000 14 O 1.210792 3.679446 2.250584 0.000000 15 H 6.429584 7.003222 7.774280 5.959665 0.000000 16 H 4.990350 5.256313 6.293258 4.811110 2.460353 17 H 6.429002 6.098630 7.654491 6.435373 3.062663 18 H 8.622739 8.794502 9.945982 8.261090 2.358849 19 H 8.447966 8.243997 9.732875 8.277708 2.928637 20 H 9.085350 9.733022 10.419440 8.535479 3.714452 21 H 2.675660 3.398141 3.985194 2.595265 3.842529 22 H 2.784417 2.767336 3.726317 3.136769 4.953721 23 H 2.108681 2.066734 2.960555 2.816079 5.891986 24 H 2.768823 1.017380 2.545433 3.964316 7.844203 25 H 2.786432 1.019002 2.787827 3.878398 7.305918 26 H 1.871078 3.709584 0.976642 2.264514 8.139980 16 17 18 19 20 16 H 0.000000 17 H 1.768407 0.000000 18 H 4.178338 3.704605 0.000000 19 H 3.711753 2.601636 1.630181 0.000000 20 H 4.487630 4.343350 3.503466 3.695667 0.000000 21 H 2.632953 4.086957 5.961154 5.828099 6.806665 22 H 4.085979 5.169246 6.816049 6.688582 8.281581 23 H 3.844959 4.958102 7.845620 7.308894 8.142783 24 H 5.962790 6.819983 9.678883 9.084713 10.391281 25 H 5.828623 6.690970 9.082657 8.642847 10.293059 26 H 6.808335 8.284532 10.389020 10.293131 10.728285 21 22 23 24 25 21 H 0.000000 22 H 1.768415 0.000000 23 H 2.460461 3.062645 0.000000 24 H 4.178343 3.704486 2.358801 0.000000 25 H 3.711754 2.601524 2.928650 1.630179 0.000000 26 H 4.487456 4.343075 3.714696 3.503658 3.695378 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.016989 0.106131 -0.418456 2 6 0 1.831023 -0.373317 0.429321 3 6 0 3.675621 1.304663 0.280372 4 7 0 3.882815 -1.011461 -0.771514 5 16 0 0.929843 -1.707233 -0.478623 6 8 0 5.028325 1.297944 0.160774 7 8 0 3.081740 2.192789 0.850072 8 16 0 -0.929818 -1.706740 0.479470 9 6 0 -1.830268 -0.372169 -0.428261 10 6 0 -3.017608 0.105897 0.418375 11 6 0 -3.675543 1.305206 -0.279785 12 7 0 -3.883608 -1.012393 0.768761 13 8 0 -5.028471 1.297620 -0.162778 14 8 0 -3.081087 2.193948 -0.847920 15 1 0 2.612814 0.509747 -1.358375 16 1 0 1.159194 0.463624 0.626114 17 1 0 2.177698 -0.761287 1.393906 18 1 0 4.640240 -0.695865 -1.372990 19 1 0 4.321156 -1.397205 0.063603 20 1 0 5.330812 2.117587 0.597257 21 1 0 -1.158473 0.465229 -0.623230 22 1 0 -2.175483 -0.759235 -1.393730 23 1 0 -2.614931 0.508470 1.359377 24 1 0 -4.641946 -0.697785 1.369601 25 1 0 -4.320697 -1.397181 -0.067455 26 1 0 -5.330576 2.117570 -0.598948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8993596 0.2057443 0.1766407 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1119.4865449866 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64551796 A.U. after 13 cycles Convg = 0.5833D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001296295 RMS 0.000357390 Step number 23 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.45D-01 RLast= 6.72D-01 DXMaxT set to 9.51D-01 Eigenvalues --- 0.00001 0.00167 0.00230 0.00232 0.00336 Eigenvalues --- 0.00637 0.00731 0.01364 0.01945 0.02025 Eigenvalues --- 0.03125 0.03976 0.03987 0.04138 0.04168 Eigenvalues --- 0.04227 0.04880 0.04915 0.05292 0.05548 Eigenvalues --- 0.05672 0.05692 0.06012 0.06513 0.06637 Eigenvalues --- 0.09044 0.10960 0.12285 0.13595 0.14153 Eigenvalues --- 0.15928 0.16000 0.16000 0.16001 0.16288 Eigenvalues --- 0.17437 0.18042 0.19748 0.20275 0.21821 Eigenvalues --- 0.21990 0.23130 0.24977 0.24997 0.25011 Eigenvalues --- 0.25031 0.25288 0.26270 0.26557 0.27284 Eigenvalues --- 0.28276 0.29537 0.33497 0.34386 0.34425 Eigenvalues --- 0.34478 0.34553 0.34627 0.35110 0.35430 Eigenvalues --- 0.36626 0.37626 0.43766 0.43929 0.43950 Eigenvalues --- 0.43957 0.47780 0.59390 0.76628 0.92227 Eigenvalues --- 0.94348 1.042331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.316 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.21639 -2.22676 1.01037 Cosine: 0.659 > 0.500 Length: 1.000 GDIIS step was calculated using 3 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.11089455 RMS(Int)= 0.00260280 Iteration 2 RMS(Cart)= 0.00513966 RMS(Int)= 0.00002260 Iteration 3 RMS(Cart)= 0.00000867 RMS(Int)= 0.00002221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002221 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90004 -0.00039 0.00283 -0.00308 -0.00025 2.89980 R2 2.90221 0.00075 0.00309 0.00375 0.00684 2.90905 R3 2.75363 -0.00044 -0.00626 -0.00286 -0.00912 2.74451 R4 2.07845 -0.00018 0.00035 -0.00130 -0.00095 2.07750 R5 3.49258 0.00037 0.00035 0.00401 0.00437 3.49695 R6 2.06193 -0.00001 -0.00088 -0.00118 -0.00206 2.05987 R7 2.07106 -0.00006 0.00034 -0.00178 -0.00144 2.06963 R8 2.56624 -0.00053 -0.00258 -0.00417 -0.00675 2.55950 R9 2.28807 0.00041 0.00078 0.00064 0.00142 2.28949 R10 1.92257 0.00001 -0.00040 -0.00089 -0.00129 1.92128 R11 1.92563 -0.00001 -0.00059 -0.00100 -0.00159 1.92404 R12 3.95322 -0.00102 -0.00355 -0.01293 -0.01649 3.93674 R13 1.84559 -0.00016 -0.00172 -0.00792 -0.00964 1.83595 R14 3.49260 0.00036 0.00033 0.00401 0.00434 3.49695 R15 2.90005 -0.00039 0.00285 -0.00321 -0.00036 2.89969 R16 2.06193 -0.00001 -0.00088 -0.00117 -0.00205 2.05988 R17 2.07106 -0.00006 0.00034 -0.00178 -0.00144 2.06962 R18 2.90222 0.00075 0.00308 0.00381 0.00689 2.90911 R19 2.75362 -0.00044 -0.00624 -0.00296 -0.00920 2.74442 R20 2.07844 -0.00017 0.00032 -0.00120 -0.00088 2.07755 R21 2.56625 -0.00053 -0.00258 -0.00416 -0.00675 2.55950 R22 2.28807 0.00041 0.00078 0.00064 0.00142 2.28948 R23 1.92257 0.00001 -0.00040 -0.00091 -0.00130 1.92127 R24 1.92564 -0.00001 -0.00059 -0.00100 -0.00159 1.92404 R25 1.84559 -0.00016 -0.00172 -0.00792 -0.00964 1.83595 A1 1.90060 0.00015 -0.00732 -0.00133 -0.00867 1.89193 A2 1.93202 0.00004 0.00048 0.00019 0.00070 1.93272 A3 1.87838 -0.00003 -0.00628 0.00546 -0.00086 1.87752 A4 2.04201 -0.00040 0.01321 -0.00977 0.00343 2.04544 A5 1.83389 0.00004 -0.00596 0.00536 -0.00069 1.83320 A6 1.86789 0.00022 0.00438 0.00172 0.00609 1.87398 A7 1.90807 0.00047 0.00095 0.00133 0.00229 1.91036 A8 1.91328 -0.00006 -0.00162 0.00517 0.00354 1.91682 A9 1.93088 -0.00008 -0.00019 0.00414 0.00394 1.93482 A10 1.91982 -0.00031 -0.00030 -0.00997 -0.01027 1.90955 A11 1.90828 -0.00027 -0.00301 -0.00272 -0.00573 1.90255 A12 1.88343 0.00024 0.00418 0.00191 0.00604 1.88946 A13 1.96411 -0.00075 0.00569 -0.01629 -0.01062 1.95349 A14 2.18485 -0.00049 -0.00846 0.00609 -0.00238 2.18247 A15 2.13370 0.00125 0.00250 0.01077 0.01325 2.14695 A16 1.92590 0.00008 0.00301 0.00054 0.00352 1.92942 A17 1.92556 -0.00003 0.00282 0.00539 0.00818 1.93374 A18 1.85635 0.00008 -0.00150 0.00853 0.00695 1.86330 A19 1.78063 -0.00040 -0.00195 -0.00729 -0.00925 1.77138 A20 1.83900 0.00130 0.00353 0.02103 0.02456 1.86356 A21 1.78067 -0.00045 -0.00196 -0.00737 -0.00933 1.77134 A22 1.90809 0.00047 0.00100 0.00119 0.00220 1.91029 A23 1.91981 -0.00030 -0.00028 -0.00992 -0.01021 1.90960 A24 1.90827 -0.00028 -0.00305 -0.00263 -0.00569 1.90258 A25 1.91331 -0.00008 -0.00168 0.00523 0.00354 1.91685 A26 1.93084 -0.00007 -0.00019 0.00412 0.00392 1.93476 A27 1.88344 0.00024 0.00421 0.00187 0.00604 1.88948 A28 1.90067 0.00012 -0.00718 -0.00180 -0.00901 1.89166 A29 1.93200 0.00007 0.00053 0.00006 0.00061 1.93261 A30 1.87839 -0.00003 -0.00624 0.00530 -0.00098 1.87740 A31 2.04206 -0.00041 0.01331 -0.01010 0.00320 2.04526 A32 1.83377 0.00006 -0.00630 0.00647 0.00008 1.83385 A33 1.86791 0.00021 0.00436 0.00179 0.00615 1.87405 A34 1.96413 -0.00076 0.00570 -0.01626 -0.01056 1.95357 A35 2.18484 -0.00048 -0.00843 0.00587 -0.00256 2.18228 A36 2.13372 0.00124 0.00256 0.01052 0.01309 2.14681 A37 1.92589 0.00008 0.00297 0.00067 0.00360 1.92949 A38 1.92559 -0.00003 0.00289 0.00526 0.00811 1.93370 A39 1.85635 0.00008 -0.00147 0.00847 0.00692 1.86327 A40 1.83901 0.00129 0.00354 0.02103 0.02457 1.86358 D1 3.04602 0.00018 -0.00800 0.03440 0.02640 3.07242 D2 0.94030 0.00030 -0.00722 0.04262 0.03541 0.97572 D3 -1.13472 0.00009 -0.01124 0.03448 0.02324 -1.11148 D4 -0.96893 -0.00020 0.00402 0.02068 0.02469 -0.94423 D5 -3.07464 -0.00008 0.00480 0.02890 0.03371 -3.04093 D6 1.13352 -0.00029 0.00078 0.02076 0.02154 1.15505 D7 1.06680 0.00007 0.00588 0.02602 0.03189 1.09869 D8 -1.03891 0.00019 0.00666 0.03424 0.04090 -0.99801 D9 -3.11394 -0.00002 0.00265 0.02610 0.02873 -3.08521 D10 2.48614 -0.00023 -0.16787 0.05244 -0.11544 2.37070 D11 -0.68993 0.00004 -0.17685 0.07130 -0.10558 -0.79551 D12 0.27975 -0.00010 -0.17266 0.06118 -0.11147 0.16828 D13 -2.89631 0.00017 -0.18164 0.08004 -0.10161 -2.99792 D14 -1.78884 -0.00017 -0.18155 0.06082 -0.12070 -1.90954 D15 1.31829 0.00009 -0.19053 0.07967 -0.11084 1.20744 D16 3.09069 0.00003 -0.01491 -0.01247 -0.02740 3.06329 D17 -1.14624 0.00016 -0.01322 0.00162 -0.01159 -1.15783 D18 -1.00170 -0.00006 -0.01376 -0.02224 -0.03603 -1.03773 D19 1.04456 0.00008 -0.01207 -0.00816 -0.02022 1.02435 D20 1.04849 -0.00009 -0.01020 -0.02009 -0.03030 1.01819 D21 3.09475 0.00005 -0.00851 -0.00601 -0.01448 3.08027 D22 -2.80441 0.00003 0.01581 0.03655 0.05236 -2.75205 D23 -0.70269 0.00006 0.01422 0.03757 0.05178 -0.65091 D24 1.36258 0.00000 0.01732 0.03233 0.04967 1.41225 D25 3.09314 0.00028 -0.00521 0.03116 0.02598 3.11912 D26 -0.01514 0.00007 0.00368 0.01303 0.01669 0.00155 D27 1.48107 0.00004 0.01222 0.02482 0.03705 1.51812 D28 -2.80637 0.00005 0.01698 0.03735 0.05432 -2.75205 D29 -0.70461 0.00006 0.01536 0.03838 0.05373 -0.65088 D30 1.36066 0.00001 0.01849 0.03318 0.05168 1.41234 D31 3.04573 0.00018 -0.00783 0.03486 0.02703 3.07277 D32 -0.96912 -0.00020 0.00447 0.02023 0.02471 -0.94441 D33 1.06662 0.00007 0.00637 0.02549 0.03185 1.09847 D34 0.94000 0.00031 -0.00706 0.04308 0.03603 0.97603 D35 -3.07485 -0.00008 0.00524 0.02845 0.03370 -3.04115 D36 -1.03911 0.00019 0.00713 0.03371 0.04084 -0.99827 D37 -1.13504 0.00010 -0.01108 0.03495 0.02387 -1.11117 D38 1.13330 -0.00029 0.00122 0.02033 0.02154 1.15484 D39 -3.11415 -0.00002 0.00311 0.02559 0.02868 -3.08547 D40 2.48556 -0.00019 -0.16983 0.05916 -0.11070 2.37487 D41 -0.68933 0.00001 -0.17496 0.06355 -0.11143 -0.80077 D42 0.27912 -0.00007 -0.17489 0.06876 -0.10613 0.17299 D43 -2.89578 0.00013 -0.18003 0.07315 -0.10687 -3.00265 D44 -1.78943 -0.00014 -0.18358 0.06770 -0.11587 -1.90530 D45 1.31886 0.00006 -0.18872 0.07209 -0.11661 1.20225 D46 3.09058 0.00004 -0.01475 -0.01259 -0.02736 3.06322 D47 -1.14634 0.00017 -0.01300 0.00141 -0.01157 -1.15791 D48 -1.00169 -0.00006 -0.01328 -0.02341 -0.03673 -1.03842 D49 1.04457 0.00007 -0.01153 -0.00941 -0.02094 1.02363 D50 1.04838 -0.00008 -0.01010 -0.01999 -0.03009 1.01829 D51 3.09464 0.00005 -0.00835 -0.00600 -0.01431 3.08034 D52 3.09366 0.00026 -0.00338 0.02418 0.02079 3.11445 D53 -0.01575 0.00009 0.00181 0.02002 0.02184 0.00609 Item Value Threshold Converged? Maximum Force 0.001296 0.002500 YES RMS Force 0.000357 0.001667 YES Maximum Displacement 0.391906 0.010000 NO RMS Displacement 0.111456 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534506 0.000000 3 C 1.539404 2.493137 0.000000 4 N 1.452335 2.458084 2.553939 0.000000 5 S 2.769597 1.850504 4.149203 3.035251 0.000000 6 O 2.400294 3.566767 1.354427 2.717606 5.085716 7 O 2.445316 2.911663 1.211545 3.686754 4.671915 8 S 4.408621 3.049655 5.476938 5.003610 2.083231 9 C 4.830003 3.766448 5.786092 5.696711 3.049601 10 C 5.998247 4.829939 6.714239 7.003010 4.408487 11 C 6.714248 5.786076 7.318348 7.816048 5.476686 12 N 7.002979 5.696641 7.816119 7.853733 5.003387 13 O 8.039598 7.053842 8.659606 9.103528 6.615697 14 O 6.384821 5.697960 6.872503 7.561531 5.599277 15 H 1.099364 2.140566 2.111012 2.066706 2.940053 16 H 2.162748 1.090036 2.686720 3.393617 2.439912 17 H 2.179650 1.095200 2.768634 2.777868 2.438031 18 H 2.044375 3.350260 2.787482 1.016699 3.929245 19 H 2.048384 2.724914 2.786272 1.018156 3.436430 20 H 3.231604 4.266283 1.880929 3.685447 5.907137 21 H 4.126533 3.283859 4.977069 5.144571 2.964857 22 H 5.364771 4.460883 6.469409 6.065357 3.383608 23 H 5.770912 4.544555 6.274880 6.885896 4.523211 24 H 7.785532 6.457091 8.475576 8.707859 5.925228 25 H 7.461036 6.231805 8.400084 8.215705 5.285289 26 H 8.521150 7.656438 9.075338 9.626101 7.290306 6 7 8 9 10 6 O 0.000000 7 O 2.256172 0.000000 8 S 6.614531 5.598095 0.000000 9 C 7.053671 5.697855 1.850505 0.000000 10 C 8.039162 6.384389 2.769484 1.534448 0.000000 11 C 8.659984 6.873077 4.149015 2.492872 1.539435 12 N 9.102650 7.560668 3.035067 2.457900 1.452286 13 O 10.003750 8.193199 5.086554 3.568085 2.400390 14 O 8.193771 6.375147 4.672636 2.913019 2.445225 15 H 3.003843 2.777482 4.523530 4.544781 5.771035 16 H 3.966993 2.634733 2.964890 3.283839 4.126468 17 H 3.630323 3.175966 3.383584 4.460827 5.364637 18 H 2.585216 3.969625 5.925470 6.457158 7.785533 19 H 2.708116 3.910838 5.285444 6.231856 7.461082 20 H 0.971542 2.296473 7.288482 7.656271 8.520569 21 H 6.266198 4.839437 2.439956 1.090041 2.162723 22 H 7.681052 6.496569 2.438060 1.095197 2.179557 23 H 7.607846 5.808931 2.939708 2.140451 1.099395 24 H 9.780279 8.106427 3.928993 3.350122 2.044375 25 H 9.669345 8.228848 3.436391 2.724725 2.048314 26 H 10.412933 8.559128 5.908357 4.268166 3.231641 11 12 13 14 15 11 C 0.000000 12 N 2.553786 0.000000 13 O 1.354429 2.717971 0.000000 14 O 1.211543 3.686790 2.256083 0.000000 15 H 6.274930 6.885980 7.608692 5.809838 0.000000 16 H 4.977119 5.144530 6.265903 4.838995 2.446484 17 H 6.469384 6.065251 7.680824 6.496236 3.062495 18 H 8.475448 8.707836 9.781208 8.107352 2.350976 19 H 8.400089 8.215720 9.670012 8.229473 2.930661 20 H 9.076109 9.624793 10.412864 8.560041 3.762089 21 H 2.686552 3.393491 3.967906 2.635903 3.711875 22 H 2.768107 2.777526 3.632815 3.178529 4.949664 23 H 2.111566 2.066739 3.002618 2.776125 5.672983 24 H 2.787613 1.016691 2.584438 3.969039 7.690329 25 H 2.785750 1.018159 2.709806 3.911629 7.253472 26 H 1.880942 3.685884 0.971543 2.296351 7.999325 16 17 18 19 20 16 H 0.000000 17 H 1.770787 0.000000 18 H 4.174724 3.718970 0.000000 19 H 3.724991 2.626212 1.633188 0.000000 20 H 4.495238 4.260687 3.528445 3.620382 0.000000 21 H 2.677476 4.137755 5.816505 5.767370 6.830696 22 H 4.137773 5.223376 6.760721 6.681215 8.347626 23 H 3.711689 4.949326 7.690210 7.253410 7.998120 24 H 5.816491 6.760586 9.567184 9.036696 10.235407 25 H 5.767311 6.681165 9.036658 8.639673 10.248336 26 H 6.830108 8.347179 10.236840 10.249272 10.783657 21 22 23 24 25 21 H 0.000000 22 H 1.770796 0.000000 23 H 2.446469 3.062391 0.000000 24 H 4.174676 3.718688 2.351096 0.000000 25 H 3.724785 2.625813 2.930674 1.633163 0.000000 26 H 4.496582 4.264456 3.760186 3.527401 3.622645 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966521 0.146241 0.441558 2 6 0 -1.832310 -0.401606 -0.434878 3 6 0 -3.645604 1.304940 -0.310789 4 7 0 -3.819993 -0.931090 0.910832 5 16 0 -0.918672 -1.717770 0.491051 6 8 0 -4.996120 1.233315 -0.236973 7 8 0 -3.062370 2.199015 -0.883773 8 16 0 0.918193 -1.717623 -0.491689 9 6 0 1.832196 -0.402587 0.435485 10 6 0 2.966523 0.145643 -0.440458 11 6 0 3.646072 1.303100 0.313443 12 7 0 3.819654 -0.931599 -0.910408 13 8 0 4.996477 1.234014 0.235269 14 8 0 3.063031 2.199399 0.883135 15 1 0 -2.507757 0.610604 1.326151 16 1 0 -1.144085 0.402872 -0.694376 17 1 0 -2.227787 -0.827615 -1.363090 18 1 0 -4.525719 -0.574638 1.550027 19 1 0 -4.317985 -1.362089 0.134375 20 1 0 -5.344318 2.004371 -0.714598 21 1 0 1.144235 0.401874 0.695756 22 1 0 2.227613 -0.829559 1.363277 23 1 0 2.507777 0.610714 -1.324725 24 1 0 4.525510 -0.575011 -1.549371 25 1 0 4.317512 -1.363205 -0.134200 26 1 0 5.344748 2.006466 0.710580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8903004 0.2084143 0.1798302 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1122.3813521858 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64530210 A.U. after 15 cycles Convg = 0.5450D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004354295 RMS 0.000972105 Step number 24 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.85D+00 RLast= 4.43D-01 DXMaxT set to 4.75D-01 Eigenvalues --- 0.00001 0.00230 0.00232 0.00288 0.00526 Eigenvalues --- 0.00642 0.00731 0.01364 0.01999 0.02206 Eigenvalues --- 0.03457 0.03976 0.04018 0.04125 0.04128 Eigenvalues --- 0.04169 0.04813 0.04911 0.05222 0.05540 Eigenvalues --- 0.05647 0.05666 0.05930 0.06509 0.06605 Eigenvalues --- 0.10994 0.11017 0.13603 0.14030 0.15728 Eigenvalues --- 0.16000 0.16000 0.16000 0.16178 0.16256 Eigenvalues --- 0.17334 0.18384 0.19747 0.20645 0.21848 Eigenvalues --- 0.22003 0.23106 0.24782 0.24994 0.25001 Eigenvalues --- 0.25026 0.25288 0.26294 0.27284 0.27720 Eigenvalues --- 0.28573 0.29146 0.34154 0.34386 0.34477 Eigenvalues --- 0.34490 0.34552 0.34627 0.35118 0.35430 Eigenvalues --- 0.36769 0.37627 0.43757 0.43929 0.43950 Eigenvalues --- 0.43957 0.47875 0.62084 0.76628 0.92227 Eigenvalues --- 0.94348 1.048181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.928 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.08809986 RMS(Int)= 0.00263381 Iteration 2 RMS(Cart)= 0.00398285 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89980 0.00019 0.00000 0.00172 0.00172 2.90152 R2 2.90905 0.00039 0.00000 -0.00082 -0.00082 2.90823 R3 2.74451 0.00123 0.00000 0.00284 0.00284 2.74736 R4 2.07750 -0.00028 0.00000 -0.00013 -0.00013 2.07736 R5 3.49695 0.00067 0.00000 -0.00121 -0.00121 3.49573 R6 2.05987 0.00060 0.00000 0.00166 0.00166 2.06153 R7 2.06963 0.00038 0.00000 0.00140 0.00140 2.07103 R8 2.55950 0.00125 0.00000 0.00301 0.00301 2.56251 R9 2.28949 -0.00174 0.00000 -0.00070 -0.00070 2.28879 R10 1.92128 0.00021 0.00000 0.00079 0.00079 1.92207 R11 1.92404 0.00020 0.00000 0.00084 0.00084 1.92488 R12 3.93674 0.00244 0.00000 0.01008 0.01008 3.94682 R13 1.83595 0.00435 0.00000 0.00923 0.00923 1.84518 R14 3.49695 0.00067 0.00000 -0.00124 -0.00124 3.49571 R15 2.89969 0.00026 0.00000 0.00182 0.00182 2.90150 R16 2.05988 0.00060 0.00000 0.00166 0.00166 2.06154 R17 2.06962 0.00039 0.00000 0.00141 0.00141 2.07103 R18 2.90911 0.00035 0.00000 -0.00086 -0.00086 2.90826 R19 2.74442 0.00127 0.00000 0.00290 0.00290 2.74732 R20 2.07755 -0.00033 0.00000 -0.00015 -0.00015 2.07741 R21 2.55950 0.00124 0.00000 0.00301 0.00301 2.56251 R22 2.28948 -0.00172 0.00000 -0.00070 -0.00070 2.28879 R23 1.92127 0.00022 0.00000 0.00080 0.00080 1.92207 R24 1.92404 0.00020 0.00000 0.00084 0.00084 1.92488 R25 1.83595 0.00435 0.00000 0.00923 0.00923 1.84518 A1 1.89193 0.00040 0.00000 0.00127 0.00127 1.89320 A2 1.93272 -0.00039 0.00000 -0.00145 -0.00145 1.93127 A3 1.87752 -0.00004 0.00000 -0.00153 -0.00153 1.87598 A4 2.04544 -0.00015 0.00000 0.00183 0.00183 2.04727 A5 1.83320 -0.00000 0.00000 -0.00106 -0.00106 1.83214 A6 1.87398 0.00021 0.00000 0.00065 0.00065 1.87463 A7 1.91036 0.00014 0.00000 -0.00038 -0.00038 1.90997 A8 1.91682 0.00003 0.00000 -0.00389 -0.00390 1.91292 A9 1.93482 -0.00051 0.00000 -0.00387 -0.00387 1.93095 A10 1.90955 0.00014 0.00000 0.00694 0.00694 1.91649 A11 1.90255 0.00018 0.00000 0.00102 0.00102 1.90356 A12 1.88946 0.00003 0.00000 0.00038 0.00036 1.88982 A13 1.95349 0.00299 0.00000 0.01396 0.01395 1.96744 A14 2.18247 -0.00118 0.00000 -0.00704 -0.00705 2.17542 A15 2.14695 -0.00181 0.00000 -0.00697 -0.00697 2.13999 A16 1.92942 0.00058 0.00000 0.00053 0.00052 1.92994 A17 1.93374 -0.00065 0.00000 -0.00655 -0.00656 1.92718 A18 1.86330 -0.00021 0.00000 -0.00623 -0.00626 1.85705 A19 1.77138 0.00244 0.00000 0.00809 0.00809 1.77948 A20 1.86356 -0.00192 0.00000 -0.01667 -0.01667 1.84689 A21 1.77134 0.00247 0.00000 0.00801 0.00801 1.77935 A22 1.91029 0.00017 0.00000 -0.00037 -0.00037 1.90992 A23 1.90960 0.00013 0.00000 0.00690 0.00690 1.91650 A24 1.90258 0.00016 0.00000 0.00101 0.00101 1.90359 A25 1.91685 0.00001 0.00000 -0.00396 -0.00397 1.91288 A26 1.93476 -0.00050 0.00000 -0.00374 -0.00375 1.93102 A27 1.88948 0.00003 0.00000 0.00036 0.00034 1.88982 A28 1.89166 0.00048 0.00000 0.00135 0.00135 1.89302 A29 1.93261 -0.00045 0.00000 -0.00131 -0.00131 1.93130 A30 1.87740 -0.00001 0.00000 -0.00145 -0.00145 1.87595 A31 2.04526 -0.00013 0.00000 0.00189 0.00189 2.04716 A32 1.83385 -0.00011 0.00000 -0.00139 -0.00139 1.83246 A33 1.87405 0.00023 0.00000 0.00060 0.00059 1.87465 A34 1.95357 0.00295 0.00000 0.01386 0.01386 1.96744 A35 2.18228 -0.00117 0.00000 -0.00690 -0.00690 2.17537 A36 2.14681 -0.00176 0.00000 -0.00689 -0.00689 2.13992 A37 1.92949 0.00055 0.00000 0.00049 0.00048 1.92997 A38 1.93370 -0.00061 0.00000 -0.00655 -0.00656 1.92714 A39 1.86327 -0.00021 0.00000 -0.00623 -0.00626 1.85701 A40 1.86358 -0.00193 0.00000 -0.01670 -0.01670 1.84687 D1 3.07242 0.00011 0.00000 -0.02109 -0.02109 3.05133 D2 0.97572 -0.00017 0.00000 -0.02698 -0.02697 0.94874 D3 -1.11148 0.00010 0.00000 -0.02251 -0.02251 -1.13400 D4 -0.94423 -0.00007 0.00000 -0.01881 -0.01881 -0.96305 D5 -3.04093 -0.00035 0.00000 -0.02470 -0.02470 -3.06563 D6 1.15505 -0.00008 0.00000 -0.02023 -0.02024 1.13482 D7 1.09869 -0.00006 0.00000 -0.01972 -0.01972 1.07897 D8 -0.99801 -0.00034 0.00000 -0.02561 -0.02560 -1.02361 D9 -3.08521 -0.00007 0.00000 -0.02114 -0.02114 -3.10635 D10 2.37070 -0.00024 0.00000 -0.03499 -0.03499 2.33570 D11 -0.79551 -0.00003 0.00000 -0.03754 -0.03754 -0.83304 D12 0.16828 0.00007 0.00000 -0.03556 -0.03557 0.13271 D13 -2.99792 0.00027 0.00000 -0.03811 -0.03811 -3.03603 D14 -1.90954 -0.00010 0.00000 -0.03670 -0.03670 -1.94624 D15 1.20744 0.00010 0.00000 -0.03924 -0.03924 1.16820 D16 3.06329 0.00013 0.00000 0.02208 0.02208 3.08536 D17 -1.15783 -0.00018 0.00000 0.01057 0.01058 -1.14725 D18 -1.03773 0.00021 0.00000 0.02406 0.02405 -1.01367 D19 1.02435 -0.00009 0.00000 0.01255 0.01255 1.03690 D20 1.01819 0.00027 0.00000 0.02433 0.02432 1.04252 D21 3.08027 -0.00004 0.00000 0.01282 0.01282 3.09309 D22 -2.75205 -0.00060 0.00000 -0.04934 -0.04934 -2.80139 D23 -0.65091 -0.00040 0.00000 -0.05007 -0.05007 -0.70098 D24 1.41225 -0.00017 0.00000 -0.04499 -0.04498 1.36727 D25 3.11912 -0.00004 0.00000 -0.01487 -0.01487 3.10425 D26 0.00155 -0.00025 0.00000 -0.01237 -0.01237 -0.01082 D27 1.51812 -0.00059 0.00000 -0.03744 -0.03744 1.48068 D28 -2.75205 -0.00059 0.00000 -0.04797 -0.04797 -2.80001 D29 -0.65088 -0.00039 0.00000 -0.04880 -0.04881 -0.69969 D30 1.41234 -0.00018 0.00000 -0.04377 -0.04377 1.36858 D31 3.07277 0.00006 0.00000 -0.02128 -0.02128 3.05148 D32 -0.94441 -0.00006 0.00000 -0.01875 -0.01875 -0.96316 D33 1.09847 -0.00004 0.00000 -0.01960 -0.01960 1.07887 D34 0.97603 -0.00021 0.00000 -0.02708 -0.02708 0.94895 D35 -3.04115 -0.00034 0.00000 -0.02455 -0.02455 -3.06569 D36 -0.99827 -0.00031 0.00000 -0.02540 -0.02540 -1.02367 D37 -1.11117 0.00005 0.00000 -0.02263 -0.02263 -1.13380 D38 1.15484 -0.00007 0.00000 -0.02009 -0.02010 1.13474 D39 -3.08547 -0.00004 0.00000 -0.02095 -0.02095 -3.10642 D40 2.37487 -0.00045 0.00000 -0.03702 -0.03702 2.33785 D41 -0.80077 0.00020 0.00000 -0.03467 -0.03467 -0.83543 D42 0.17299 -0.00016 0.00000 -0.03791 -0.03791 0.13508 D43 -3.00265 0.00048 0.00000 -0.03555 -0.03555 -3.03820 D44 -1.90530 -0.00030 0.00000 -0.03876 -0.03876 -1.94406 D45 1.20225 0.00035 0.00000 -0.03641 -0.03641 1.16584 D46 3.06322 0.00011 0.00000 0.02216 0.02215 3.08538 D47 -1.15791 -0.00019 0.00000 0.01062 0.01063 -1.14728 D48 -1.03842 0.00028 0.00000 0.02443 0.02443 -1.01399 D49 1.02363 -0.00002 0.00000 0.01290 0.01290 1.03654 D50 1.01829 0.00023 0.00000 0.02427 0.02427 1.04255 D51 3.08034 -0.00007 0.00000 0.01274 0.01274 3.09308 D52 3.11445 0.00018 0.00000 -0.01243 -0.01243 3.10201 D53 0.00609 -0.00046 0.00000 -0.01472 -0.01472 -0.00863 Item Value Threshold Converged? Maximum Force 0.004354 0.002500 NO RMS Force 0.000972 0.001667 YES Maximum Displacement 0.330925 0.010000 NO RMS Displacement 0.089566 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535416 0.000000 3 C 1.538968 2.494662 0.000000 4 N 1.453840 2.458834 2.556256 0.000000 5 S 2.769386 1.849862 4.148199 3.046112 0.000000 6 O 2.412395 3.564673 1.356020 2.735149 5.095427 7 O 2.440187 2.920134 1.211174 3.687686 4.666102 8 S 4.433102 3.063480 5.499633 5.015656 2.088565 9 C 4.865165 3.756429 5.791841 5.748266 3.063319 10 C 6.081619 4.864153 6.784396 7.078087 4.432634 11 C 6.784637 5.790859 7.354712 7.900267 5.499020 12 N 7.078273 5.747541 7.900073 7.905180 5.015770 13 O 8.105668 7.070169 8.706796 9.175211 6.628462 14 O 6.447264 5.673732 6.871660 7.660585 5.629720 15 H 1.099294 2.140157 2.109767 2.068431 2.927685 16 H 2.161362 1.090913 2.673207 3.394595 2.445343 17 H 2.178216 1.095942 2.778572 2.765982 2.438766 18 H 2.046371 3.352450 2.781367 1.017118 3.945947 19 H 2.045609 2.715561 2.788960 1.018603 3.444411 20 H 3.236764 4.259557 1.874585 3.707023 5.910404 21 H 4.184262 3.270442 4.979059 5.236879 3.008737 22 H 5.354335 4.418866 6.427993 6.088742 3.371806 23 H 5.899655 4.612768 6.401946 6.986462 4.561701 24 H 7.891103 6.534245 8.598980 8.780688 5.950418 25 H 7.491228 6.247182 8.433884 8.233995 5.272406 26 H 8.563645 7.643844 9.083779 9.687722 7.294729 6 7 8 9 10 6 O 0.000000 7 O 2.253010 0.000000 8 S 6.628002 5.629893 0.000000 9 C 7.070886 5.674529 1.849850 0.000000 10 C 8.104924 6.446624 2.769315 1.535410 0.000000 11 C 8.706841 6.871505 4.148067 2.494501 1.538982 12 N 9.174208 7.659759 3.046116 2.458834 1.453819 13 O 10.058308 8.216266 5.095800 3.565329 2.412401 14 O 8.216898 6.300611 4.666407 2.920752 2.440169 15 H 3.028865 2.756648 4.562848 4.614694 5.900785 16 H 3.948824 2.622236 3.009518 3.270602 4.183356 17 H 3.618921 3.212680 3.371161 4.418051 5.352259 18 H 2.599590 3.958182 5.950503 6.535385 7.891368 19 H 2.716605 3.920172 5.271750 6.247307 7.490270 20 H 0.976427 2.276415 7.294044 7.644529 8.562690 21 H 6.291864 4.782054 2.445344 1.090918 2.161331 22 H 7.663898 6.416057 2.438775 1.095943 2.178262 23 H 7.715308 5.948358 2.927519 2.140139 1.099316 24 H 9.886195 8.254982 3.945932 3.352458 2.046374 25 H 9.699881 8.267295 3.444493 2.715552 2.045564 26 H 10.435551 8.525874 5.910923 4.260447 3.236729 11 12 13 14 15 11 C 0.000000 12 N 2.556162 0.000000 13 O 1.356019 2.735186 0.000000 14 O 1.211173 3.687671 2.252968 0.000000 15 H 6.403292 6.987857 7.717505 5.950192 0.000000 16 H 4.977971 5.236300 6.290753 4.780827 2.452507 17 H 6.426079 6.086779 7.661858 6.414313 3.061363 18 H 8.599737 8.781128 9.887902 8.256459 2.362334 19 H 8.433359 8.233083 9.699860 8.267376 2.929729 20 H 9.083813 9.686317 10.435246 8.526536 3.771044 21 H 2.673057 3.394575 3.949287 2.622787 3.824460 22 H 2.778336 2.766016 3.620254 3.213819 4.954264 23 H 2.110043 2.068440 3.028216 2.756089 5.862168 24 H 2.781395 1.017117 2.599010 3.957853 7.826070 25 H 2.788658 1.018603 2.717272 3.920455 7.298257 26 H 1.874573 3.707071 0.976426 2.276323 8.090044 16 17 18 19 20 16 H 0.000000 17 H 1.772329 0.000000 18 H 4.177292 3.705201 0.000000 19 H 3.711547 2.601202 1.630076 0.000000 20 H 4.462358 4.256677 3.545572 3.644463 0.000000 21 H 2.624010 4.082671 5.942198 5.813366 6.813654 22 H 4.083372 5.168789 6.808427 6.682387 8.299260 23 H 3.822797 4.951227 7.825035 7.296103 8.087539 24 H 5.941215 6.805944 9.663789 9.071919 10.335050 25 H 5.813205 6.681086 9.073350 8.634277 10.265759 26 H 6.812375 8.297196 10.337263 10.266080 10.763966 21 22 23 24 25 21 H 0.000000 22 H 1.772330 0.000000 23 H 2.452466 3.061393 0.000000 24 H 4.177276 3.705250 2.362378 0.000000 25 H 3.711505 2.601230 2.929724 1.630054 0.000000 26 H 4.463017 4.258541 3.770083 3.544857 3.645346 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008092 0.114845 -0.446529 2 6 0 1.832018 -0.371405 0.412490 3 6 0 3.667920 1.310928 0.262298 4 7 0 3.867448 -0.997946 -0.816467 5 16 0 0.923516 -1.707884 -0.487751 6 8 0 5.020355 1.218556 0.296619 7 8 0 3.066411 2.256997 0.720644 8 16 0 -0.923384 -1.708208 0.487474 9 6 0 -1.832477 -0.372629 -0.413482 10 6 0 -3.007662 0.114751 0.446102 11 6 0 -3.667953 1.309974 -0.263775 12 7 0 -3.866918 -0.997441 0.817990 13 8 0 -5.020573 1.219051 -0.294435 14 8 0 -3.066855 2.256443 -0.721834 15 1 0 2.589854 0.530045 -1.374502 16 1 0 1.157827 0.461910 0.615334 17 1 0 2.190256 -0.764791 1.370614 18 1 0 4.616062 -0.683275 -1.428911 19 1 0 4.316970 -1.389642 0.009400 20 1 0 5.331979 2.035307 0.731611 21 1 0 -1.158358 0.460381 -0.617837 22 1 0 -2.191603 -0.767020 -1.370861 23 1 0 -2.588446 0.530835 1.373262 24 1 0 -4.614918 -0.681985 1.430779 25 1 0 -4.317292 -1.389855 -0.007072 26 1 0 -5.332480 2.036120 -0.728623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8984469 0.2069322 0.1773318 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1120.1760805035 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64557372 A.U. after 15 cycles Convg = 0.5998D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000608026 RMS 0.000193338 Step number 25 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.96D-01 RLast= 2.17D-01 DXMaxT set to 6.52D-01 Eigenvalues --- 0.00004 0.00230 0.00232 0.00277 0.00492 Eigenvalues --- 0.00645 0.00731 0.01364 0.01895 0.02113 Eigenvalues --- 0.02714 0.03728 0.03976 0.04068 0.04157 Eigenvalues --- 0.04168 0.04188 0.04920 0.05095 0.05551 Eigenvalues --- 0.05649 0.05682 0.05880 0.06502 0.06582 Eigenvalues --- 0.10930 0.10981 0.13597 0.13929 0.15634 Eigenvalues --- 0.15998 0.16000 0.16000 0.16059 0.16232 Eigenvalues --- 0.17342 0.17722 0.19768 0.20851 0.21606 Eigenvalues --- 0.21983 0.22010 0.23303 0.24994 0.25001 Eigenvalues --- 0.25027 0.25288 0.26285 0.27146 0.27284 Eigenvalues --- 0.27877 0.29152 0.34157 0.34386 0.34476 Eigenvalues --- 0.34482 0.34627 0.34665 0.35330 0.35432 Eigenvalues --- 0.37625 0.37626 0.43741 0.43929 0.43950 Eigenvalues --- 0.43958 0.47557 0.58585 0.76628 0.92227 Eigenvalues --- 0.94348 1.047121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.86090 0.15892 -0.74770 0.72788 Cosine: 0.540 > 0.500 Length: 1.941 GDIIS step was calculated using 4 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.06070780 RMS(Int)= 0.00296725 Iteration 2 RMS(Cart)= 0.00356763 RMS(Int)= 0.00002580 Iteration 3 RMS(Cart)= 0.00001066 RMS(Int)= 0.00002472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002472 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90152 -0.00012 -0.00251 -0.00080 -0.00331 2.89821 R2 2.90823 -0.00034 -0.00176 0.00079 -0.00097 2.90726 R3 2.74736 0.00059 0.00411 0.00085 0.00496 2.75232 R4 2.07736 -0.00028 -0.00042 -0.00009 -0.00051 2.07686 R5 3.49573 0.00022 0.00027 0.00085 0.00112 3.49685 R6 2.06153 0.00017 0.00045 -0.00001 0.00044 2.06197 R7 2.07103 -0.00002 -0.00053 -0.00001 -0.00054 2.07049 R8 2.56251 0.00010 0.00124 -0.00020 0.00105 2.56355 R9 2.28879 -0.00041 -0.00040 -0.00020 -0.00061 2.28818 R10 1.92207 0.00016 0.00018 0.00008 0.00026 1.92233 R11 1.92488 0.00013 0.00029 0.00011 0.00040 1.92528 R12 3.94682 -0.00004 0.00039 -0.00065 -0.00026 3.94656 R13 1.84518 0.00001 -0.00022 0.00015 -0.00007 1.84511 R14 3.49571 0.00023 0.00029 0.00085 0.00114 3.49685 R15 2.90150 -0.00010 -0.00254 -0.00065 -0.00319 2.89832 R16 2.06154 0.00017 0.00044 0.00000 0.00044 2.06198 R17 2.07103 -0.00002 -0.00054 0.00000 -0.00053 2.07050 R18 2.90826 -0.00035 -0.00175 0.00072 -0.00102 2.90723 R19 2.74732 0.00061 0.00410 0.00094 0.00504 2.75236 R20 2.07741 -0.00031 -0.00040 -0.00023 -0.00063 2.07678 R21 2.56251 0.00010 0.00125 -0.00019 0.00105 2.56356 R22 2.28879 -0.00041 -0.00040 -0.00019 -0.00060 2.28819 R23 1.92207 0.00016 0.00018 0.00008 0.00026 1.92233 R24 1.92488 0.00013 0.00029 0.00011 0.00040 1.92528 R25 1.84518 0.00001 -0.00022 0.00014 -0.00007 1.84511 A1 1.89320 0.00006 0.00507 -0.00104 0.00404 1.89725 A2 1.93127 0.00009 -0.00026 -0.00033 -0.00065 1.93062 A3 1.87598 0.00003 0.00519 0.00041 0.00565 1.88164 A4 2.04727 -0.00037 -0.01141 0.00004 -0.01137 2.03590 A5 1.83214 0.00011 0.00529 0.00021 0.00563 1.83777 A6 1.87463 0.00013 -0.00260 0.00084 -0.00176 1.87287 A7 1.90997 -0.00001 -0.00042 0.00020 -0.00022 1.90975 A8 1.91292 0.00003 0.00168 0.00030 0.00198 1.91490 A9 1.93095 0.00005 0.00064 -0.00002 0.00062 1.93157 A10 1.91649 -0.00004 -0.00122 -0.00042 -0.00165 1.91484 A11 1.90356 -0.00000 0.00180 -0.00014 0.00166 1.90522 A12 1.88982 -0.00003 -0.00251 0.00007 -0.00243 1.88739 A13 1.96744 -0.00039 -0.00645 -0.00047 -0.00693 1.96052 A14 2.17542 0.00015 0.00706 0.00030 0.00735 2.18277 A15 2.13999 0.00025 -0.00038 0.00001 -0.00037 2.13961 A16 1.92994 -0.00007 -0.00165 0.00015 -0.00150 1.92844 A17 1.92718 0.00002 -0.00078 -0.00027 -0.00104 1.92614 A18 1.85705 0.00006 0.00254 0.00007 0.00262 1.85967 A19 1.77948 -0.00002 0.00003 -0.00044 -0.00041 1.77906 A20 1.84689 0.00011 0.00098 0.00153 0.00251 1.84940 A21 1.77935 0.00005 0.00008 -0.00031 -0.00023 1.77913 A22 1.90992 0.00002 -0.00045 0.00038 -0.00007 1.90985 A23 1.91650 -0.00005 -0.00123 -0.00047 -0.00171 1.91479 A24 1.90359 -0.00001 0.00183 -0.00024 0.00159 1.90518 A25 1.91288 0.00004 0.00173 0.00025 0.00199 1.91487 A26 1.93102 0.00004 0.00061 -0.00003 0.00058 1.93160 A27 1.88982 -0.00003 -0.00252 0.00009 -0.00243 1.88738 A28 1.89302 0.00011 0.00500 -0.00046 0.00456 1.89758 A29 1.93130 0.00004 -0.00032 -0.00022 -0.00059 1.93071 A30 1.87595 0.00004 0.00515 0.00059 0.00579 1.88174 A31 2.04716 -0.00036 -0.01148 0.00038 -0.01110 2.03605 A32 1.83246 0.00005 0.00554 -0.00111 0.00455 1.83701 A33 1.87465 0.00015 -0.00259 0.00084 -0.00174 1.87290 A34 1.96744 -0.00040 -0.00645 -0.00041 -0.00690 1.96054 A35 2.17537 0.00015 0.00703 0.00041 0.00741 2.18278 A36 2.13992 0.00027 -0.00043 0.00030 -0.00017 2.13976 A37 1.92997 -0.00008 -0.00163 0.00002 -0.00160 1.92837 A38 1.92714 0.00003 -0.00082 -0.00003 -0.00085 1.92629 A39 1.85701 0.00006 0.00252 0.00016 0.00269 1.85971 A40 1.84687 0.00011 0.00099 0.00150 0.00249 1.84936 D1 3.05133 0.00017 0.01185 -0.00208 0.00976 3.06108 D2 0.94874 0.00020 0.01258 -0.00187 0.01069 0.95944 D3 -1.13400 0.00019 0.01421 -0.00213 0.01206 -1.12193 D4 -0.96305 -0.00021 0.00062 -0.00308 -0.00247 -0.96551 D5 -3.06563 -0.00018 0.00135 -0.00287 -0.00153 -3.06715 D6 1.13482 -0.00018 0.00298 -0.00314 -0.00016 1.13466 D7 1.07897 0.00001 0.00038 -0.00202 -0.00163 1.07734 D8 -1.02361 0.00004 0.00111 -0.00181 -0.00069 -1.02431 D9 -3.10635 0.00003 0.00274 -0.00208 0.00068 -3.10568 D10 2.33570 -0.00025 0.13321 -0.00326 0.13000 2.46571 D11 -0.83304 0.00013 0.14210 -0.01016 0.13197 -0.70107 D12 0.13271 -0.00012 0.13822 -0.00191 0.13631 0.26902 D13 -3.03603 0.00025 0.14710 -0.00881 0.13827 -2.89776 D14 -1.94624 -0.00014 0.14431 -0.00316 0.14114 -1.80510 D15 1.16820 0.00023 0.15320 -0.01005 0.14310 1.31131 D16 3.08536 0.00010 0.00667 0.00493 0.01161 3.09698 D17 -1.14725 0.00015 0.00833 0.00495 0.01329 -1.13396 D18 -1.01367 -0.00005 0.00412 0.00321 0.00736 -1.00631 D19 1.03690 -0.00000 0.00579 0.00323 0.00904 1.04594 D20 1.04252 -0.00005 0.00211 0.00414 0.00622 1.04873 D21 3.09309 -0.00000 0.00378 0.00415 0.00789 3.10098 D22 -2.80139 -0.00003 -0.00566 -0.00218 -0.00784 -2.80923 D23 -0.70098 -0.00002 -0.00461 -0.00195 -0.00656 -0.70755 D24 1.36727 -0.00009 -0.00730 -0.00220 -0.00950 1.35777 D25 3.10425 0.00040 0.00917 -0.00306 0.00615 3.11040 D26 -0.01082 0.00003 0.00046 0.00367 0.00410 -0.00672 D27 1.48068 0.00022 -0.00159 0.00473 0.00315 1.48382 D28 -2.80001 -0.00005 -0.00651 -0.00312 -0.00963 -2.80965 D29 -0.69969 -0.00002 -0.00543 -0.00286 -0.00829 -0.70798 D30 1.36858 -0.00010 -0.00812 -0.00318 -0.01130 1.35728 D31 3.05148 0.00015 0.01185 -0.00322 0.00862 3.06010 D32 -0.96316 -0.00020 0.00043 -0.00325 -0.00281 -0.96597 D33 1.07887 0.00002 0.00015 -0.00201 -0.00184 1.07702 D34 0.94895 0.00018 0.01258 -0.00304 0.00952 0.95848 D35 -3.06569 -0.00017 0.00116 -0.00306 -0.00190 -3.06759 D36 -1.02367 0.00005 0.00088 -0.00182 -0.00093 -1.02460 D37 -1.13380 0.00017 0.01421 -0.00329 0.01091 -1.12289 D38 1.13474 -0.00018 0.00279 -0.00331 -0.00051 1.13423 D39 -3.10642 0.00004 0.00251 -0.00207 0.00045 -3.10596 D40 2.33785 -0.00036 0.13454 -0.01101 0.12358 2.46143 D41 -0.83543 0.00023 0.14069 -0.00060 0.14013 -0.69530 D42 0.13508 -0.00023 0.13974 -0.01060 0.12913 0.26421 D43 -3.03820 0.00036 0.14589 -0.00020 0.14568 -2.89252 D44 -1.94406 -0.00024 0.14569 -0.01108 0.13458 -1.80948 D45 1.16584 0.00035 0.15184 -0.00068 0.15112 1.31697 D46 3.08538 0.00009 0.00655 0.00528 0.01184 3.09722 D47 -1.14728 0.00013 0.00818 0.00546 0.01365 -1.13363 D48 -1.01399 -0.00001 0.00380 0.00476 0.00858 -1.00541 D49 1.03654 0.00003 0.00543 0.00494 0.01039 1.04693 D50 1.04255 -0.00006 0.00206 0.00420 0.00623 1.04878 D51 3.09308 -0.00002 0.00369 0.00439 0.00804 3.10112 D52 3.10201 0.00051 0.00785 0.00543 0.01329 3.11531 D53 -0.00863 -0.00007 0.00180 -0.00474 -0.00295 -0.01158 Item Value Threshold Converged? Maximum Force 0.000608 0.002500 YES RMS Force 0.000193 0.001667 YES Maximum Displacement 0.293677 0.010000 NO RMS Displacement 0.060461 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533667 0.000000 3 C 1.538454 2.496451 0.000000 4 N 1.456466 2.458954 2.549138 0.000000 5 S 2.768318 1.850454 4.149756 3.046587 0.000000 6 O 2.406862 3.606888 1.356574 2.729122 5.115550 7 O 2.444043 2.884901 1.210853 3.676608 4.654070 8 S 4.432945 3.063300 5.505278 5.014374 2.088428 9 C 4.871492 3.758986 5.808246 5.755529 3.063378 10 C 6.093168 4.871870 6.810126 7.087758 4.433199 11 C 6.809663 5.808204 7.397900 7.923604 5.505592 12 N 7.088039 5.756233 7.924254 7.910559 5.014812 13 O 8.141704 7.088130 8.740860 9.220481 6.667241 14 O 6.472900 5.699475 6.941826 7.672850 5.607680 15 H 1.099025 2.142677 2.113484 2.069198 2.930228 16 H 2.161441 1.091146 2.682704 3.396533 2.444763 17 H 2.176905 1.095654 2.775649 2.765728 2.440405 18 H 2.047783 3.352030 2.767624 1.017255 3.950164 19 H 2.047387 2.709176 2.782358 1.018816 3.435940 20 H 3.234082 4.293975 1.876743 3.697729 5.928554 21 H 4.193606 3.272883 4.998206 5.249200 3.010936 22 H 5.352878 4.414980 6.436238 6.089422 3.365997 23 H 5.923508 4.632116 6.440595 7.007349 4.572038 24 H 7.907343 6.549816 8.631875 8.792030 5.953860 25 H 7.487615 6.243236 8.445551 8.225238 5.257612 26 H 8.607474 7.669099 9.132379 9.738517 7.330670 6 7 8 9 10 6 O 0.000000 7 O 2.252998 0.000000 8 S 6.668127 5.608983 0.000000 9 C 7.088045 5.699971 1.850456 0.000000 10 C 8.142383 6.474150 2.768456 1.533722 0.000000 11 C 8.740251 6.941605 4.149975 2.496783 1.538440 12 N 9.221832 7.674771 3.047167 2.459092 1.456487 13 O 10.086697 8.259465 5.115095 3.605816 2.406871 14 O 8.258289 6.436071 4.653153 2.883501 2.444044 15 H 2.968081 2.817360 4.571542 4.631336 5.922978 16 H 3.986699 2.604731 3.010684 3.272863 4.193958 17 H 3.704274 3.129039 3.366246 4.415295 5.353671 18 H 2.538596 3.962917 5.953344 6.548961 7.906916 19 H 2.771269 3.874745 5.257436 6.242843 7.487727 20 H 0.976389 2.278770 7.332236 7.669158 8.608500 21 H 6.299112 4.823401 2.444733 1.091154 2.161472 22 H 7.657452 6.447758 2.440376 1.095660 2.176983 23 H 7.780872 5.973120 2.930298 2.142773 1.098984 24 H 9.948133 8.275291 3.950771 3.352126 2.047754 25 H 9.722810 8.282267 3.436454 2.709287 2.047507 26 H 10.467727 8.598864 5.927698 4.292351 3.234123 11 12 13 14 15 11 C 0.000000 12 N 2.549267 0.000000 13 O 1.356575 2.728589 0.000000 14 O 1.210857 3.676274 2.253089 0.000000 15 H 6.439659 7.007023 7.779206 5.970935 0.000000 16 H 4.998048 5.249822 6.299575 4.823400 2.457865 17 H 6.436485 6.090694 7.658372 6.447939 3.062966 18 H 8.631042 8.791833 9.946434 8.273066 2.364192 19 H 8.445220 8.225735 9.722191 8.280965 2.930301 20 H 9.131593 9.740484 10.468035 8.597581 3.731578 21 H 2.682659 3.396650 3.985817 2.603333 3.845549 22 H 2.776542 2.765715 3.702181 3.126730 4.961383 23 H 2.112858 2.069207 2.969440 2.818727 5.896712 24 H 2.767375 1.017255 2.538908 3.963140 7.850424 25 H 2.783053 1.018817 2.769593 3.873675 7.303843 26 H 1.876717 3.697055 0.976388 2.278895 8.157022 16 17 18 19 20 16 H 0.000000 17 H 1.770725 0.000000 18 H 4.178994 3.702120 0.000000 19 H 3.707620 2.593743 1.631955 0.000000 20 H 4.499426 4.321267 3.495547 3.674475 0.000000 21 H 2.623223 4.078940 5.961130 5.814704 6.830553 22 H 4.078707 5.162090 6.816490 6.672514 8.302996 23 H 3.846299 4.962551 7.850689 7.304538 8.159290 24 H 5.961879 6.817991 9.679788 9.071505 10.404385 25 H 5.815074 6.673460 9.070746 8.613130 10.297661 26 H 6.831147 8.303980 10.401966 10.296601 10.805611 21 22 23 24 25 21 H 0.000000 22 H 1.770731 0.000000 23 H 2.458074 3.063054 0.000000 24 H 4.179046 3.702076 2.364178 0.000000 25 H 3.707670 2.593702 2.930366 1.631977 0.000000 26 H 4.498111 4.317991 3.733624 3.496043 3.672109 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.015669 0.115049 0.431493 2 6 0 -1.832338 -0.363359 -0.418794 3 6 0 -3.688624 1.300305 -0.282048 4 7 0 -3.875085 -1.004697 0.790473 5 16 0 -0.923954 -1.697495 0.486248 6 8 0 -5.040468 1.266852 -0.173919 7 8 0 -3.102188 2.189565 -0.857787 8 16 0 0.924330 -1.697550 -0.486056 9 6 0 1.832348 -0.362425 0.417897 10 6 0 3.015935 0.115366 -0.432480 11 6 0 3.687963 1.302312 0.279094 12 7 0 3.876049 -1.004441 -0.789677 13 8 0 5.040153 1.266515 0.176147 14 8 0 3.101030 2.189348 0.857757 15 1 0 -2.612220 0.530185 1.365703 16 1 0 -1.158800 0.472248 -0.615538 17 1 0 -2.180709 -0.754564 -1.381110 18 1 0 -4.635795 -0.692107 1.389151 19 1 0 -4.306049 -1.402112 -0.042784 20 1 0 -5.366130 2.066935 -0.629052 21 1 0 1.158637 0.473296 0.613603 22 1 0 2.180421 -0.752662 1.380721 23 1 0 2.612876 0.529281 -1.367351 24 1 0 4.636992 -0.692135 -1.388207 25 1 0 4.306642 -1.400918 0.044219 26 1 0 5.365474 2.065502 0.633442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9061146 0.2048908 0.1765295 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1119.6289915949 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64556510 A.U. after 15 cycles Convg = 0.6050D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000418364 RMS 0.000144550 Step number 26 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.32D-01 RLast= 4.79D-01 DXMaxT set to 3.26D-01 Eigenvalues --- 0.00013 0.00230 0.00232 0.00274 0.00396 Eigenvalues --- 0.00643 0.00731 0.01364 0.02018 0.02264 Eigenvalues --- 0.03396 0.03660 0.03976 0.04137 0.04194 Eigenvalues --- 0.04205 0.04329 0.04913 0.05117 0.05525 Eigenvalues --- 0.05635 0.05673 0.05725 0.06510 0.06571 Eigenvalues --- 0.10920 0.10988 0.13600 0.13914 0.15138 Eigenvalues --- 0.15983 0.16000 0.16000 0.16008 0.16290 Eigenvalues --- 0.17348 0.18725 0.19649 0.20659 0.21570 Eigenvalues --- 0.22000 0.22678 0.23607 0.24998 0.25003 Eigenvalues --- 0.25021 0.25287 0.26350 0.27283 0.27710 Eigenvalues --- 0.27935 0.28636 0.33938 0.34305 0.34388 Eigenvalues --- 0.34478 0.34526 0.34627 0.34824 0.35431 Eigenvalues --- 0.36256 0.37628 0.43758 0.43929 0.43950 Eigenvalues --- 0.43955 0.47380 0.60442 0.76628 0.92227 Eigenvalues --- 0.94348 1.042301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.48732 0.53801 0.01554 -0.22048 0.17961 Cosine: 0.811 > 0.500 Length: 1.226 GDIIS step was calculated using 5 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.02502954 RMS(Int)= 0.00051575 Iteration 2 RMS(Cart)= 0.00065426 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89821 0.00003 0.00117 0.00005 0.00122 2.89943 R2 2.90726 0.00030 0.00026 -0.00041 -0.00015 2.90711 R3 2.75232 -0.00013 -0.00169 0.00064 -0.00104 2.75128 R4 2.07686 0.00014 0.00011 -0.00015 -0.00004 2.07682 R5 3.49685 -0.00004 -0.00042 0.00015 -0.00027 3.49658 R6 2.06197 -0.00008 -0.00009 0.00012 0.00003 2.06200 R7 2.07049 0.00003 0.00018 0.00004 0.00022 2.07070 R8 2.56355 -0.00006 -0.00029 0.00014 -0.00016 2.56340 R9 2.28818 0.00002 0.00022 -0.00024 -0.00002 2.28816 R10 1.92233 -0.00007 -0.00009 0.00012 0.00003 1.92236 R11 1.92528 -0.00006 -0.00014 0.00011 -0.00003 1.92525 R12 3.94656 -0.00003 0.00024 -0.00012 0.00012 3.94667 R13 1.84511 -0.00007 0.00019 -0.00038 -0.00020 1.84491 R14 3.49685 -0.00004 -0.00043 0.00016 -0.00027 3.49658 R15 2.89832 -0.00004 0.00110 -0.00000 0.00110 2.89942 R16 2.06198 -0.00009 -0.00009 0.00010 0.00001 2.06199 R17 2.07050 0.00002 0.00017 0.00003 0.00021 2.07070 R18 2.90723 0.00035 0.00029 -0.00038 -0.00009 2.90715 R19 2.75236 -0.00017 -0.00173 0.00064 -0.00109 2.75127 R20 2.07678 0.00021 0.00018 -0.00015 0.00004 2.07682 R21 2.56356 -0.00006 -0.00030 0.00014 -0.00016 2.56340 R22 2.28819 0.00002 0.00022 -0.00024 -0.00002 2.28817 R23 1.92233 -0.00007 -0.00009 0.00012 0.00003 1.92236 R24 1.92528 -0.00007 -0.00014 0.00011 -0.00004 1.92525 R25 1.84511 -0.00006 0.00019 -0.00038 -0.00019 1.84491 A1 1.89725 -0.00016 -0.00106 -0.00092 -0.00197 1.89528 A2 1.93062 -0.00007 0.00021 0.00004 0.00024 1.93086 A3 1.88164 0.00002 -0.00174 -0.00006 -0.00178 1.87986 A4 2.03590 0.00042 0.00325 0.00085 0.00410 2.03999 A5 1.83777 -0.00012 -0.00167 -0.00050 -0.00213 1.83564 A6 1.87287 -0.00012 0.00052 0.00054 0.00105 1.87393 A7 1.90975 0.00005 0.00007 0.00012 0.00019 1.90994 A8 1.91490 -0.00007 -0.00071 -0.00037 -0.00107 1.91383 A9 1.93157 0.00002 -0.00025 0.00042 0.00017 1.93174 A10 1.91484 0.00004 0.00059 0.00018 0.00077 1.91561 A11 1.90522 -0.00004 -0.00055 -0.00004 -0.00060 1.90463 A12 1.88739 0.00000 0.00087 -0.00031 0.00056 1.88795 A13 1.96052 0.00034 0.00241 0.00026 0.00267 1.96318 A14 2.18277 -0.00014 -0.00253 -0.00003 -0.00257 2.18020 A15 2.13961 -0.00020 0.00016 -0.00016 -0.00000 2.13961 A16 1.92844 -0.00001 0.00052 -0.00052 0.00000 1.92844 A17 1.92614 0.00001 0.00024 -0.00006 0.00019 1.92633 A18 1.85967 -0.00005 -0.00084 -0.00032 -0.00116 1.85852 A19 1.77906 -0.00008 0.00037 -0.00065 -0.00028 1.77878 A20 1.84940 -0.00020 -0.00115 -0.00015 -0.00131 1.84809 A21 1.77913 -0.00012 0.00028 -0.00059 -0.00031 1.77881 A22 1.90985 0.00002 -0.00002 0.00015 0.00013 1.90998 A23 1.91479 0.00006 0.00061 0.00020 0.00082 1.91561 A24 1.90518 -0.00003 -0.00051 -0.00006 -0.00057 1.90461 A25 1.91487 -0.00006 -0.00070 -0.00034 -0.00104 1.91383 A26 1.93160 0.00001 -0.00023 0.00034 0.00011 1.93171 A27 1.88738 -0.00000 0.00086 -0.00029 0.00057 1.88796 A28 1.89758 -0.00025 -0.00135 -0.00094 -0.00227 1.89531 A29 1.93071 0.00000 0.00017 -0.00001 0.00015 1.93085 A30 1.88174 -0.00001 -0.00182 -0.00009 -0.00189 1.87985 A31 2.03605 0.00039 0.00309 0.00085 0.00394 2.03999 A32 1.83701 -0.00000 -0.00105 -0.00036 -0.00137 1.83565 A33 1.87290 -0.00015 0.00051 0.00050 0.00101 1.87391 A34 1.96054 0.00036 0.00239 0.00026 0.00266 1.96320 A35 2.18278 -0.00011 -0.00257 -0.00000 -0.00256 2.18023 A36 2.13976 -0.00026 0.00004 -0.00023 -0.00018 2.13957 A37 1.92837 0.00002 0.00058 -0.00051 0.00007 1.92844 A38 1.92629 -0.00005 0.00013 -0.00011 0.00003 1.92632 A39 1.85971 -0.00005 -0.00088 -0.00031 -0.00119 1.85851 A40 1.84936 -0.00019 -0.00114 -0.00013 -0.00127 1.84809 D1 3.06108 -0.00018 -0.00239 -0.00273 -0.00513 3.05595 D2 0.95944 -0.00023 -0.00271 -0.00280 -0.00552 0.95392 D3 -1.12193 -0.00019 -0.00318 -0.00245 -0.00564 -1.12757 D4 -0.96551 0.00019 0.00118 -0.00230 -0.00111 -0.96663 D5 -3.06715 0.00015 0.00085 -0.00236 -0.00151 -3.06866 D6 1.13466 0.00018 0.00038 -0.00201 -0.00163 1.13303 D7 1.07734 0.00003 0.00090 -0.00166 -0.00076 1.07658 D8 -1.02431 -0.00002 0.00057 -0.00173 -0.00115 -1.02546 D9 -3.10568 0.00002 0.00010 -0.00137 -0.00127 -3.10695 D10 2.46571 0.00007 -0.04002 -0.01611 -0.05612 2.40958 D11 -0.70107 0.00000 -0.03863 -0.01274 -0.05136 -0.75244 D12 0.26902 -0.00003 -0.04191 -0.01604 -0.05795 0.21107 D13 -2.89776 -0.00010 -0.04052 -0.01266 -0.05319 -2.95095 D14 -1.80510 -0.00003 -0.04328 -0.01686 -0.06015 -1.86524 D15 1.31131 -0.00010 -0.04189 -0.01348 -0.05539 1.25592 D16 3.09698 0.00000 -0.00398 0.00515 0.00118 3.09816 D17 -1.13396 -0.00006 -0.00454 0.00441 -0.00012 -1.13408 D18 -1.00631 0.00007 -0.00262 0.00461 0.00199 -1.00432 D19 1.04594 -0.00000 -0.00318 0.00387 0.00069 1.04662 D20 1.04873 0.00008 -0.00231 0.00489 0.00257 1.05130 D21 3.10098 0.00001 -0.00287 0.00415 0.00127 3.10225 D22 -2.80923 0.00006 0.00156 -0.00198 -0.00041 -2.80964 D23 -0.70755 0.00003 0.00110 -0.00224 -0.00114 -0.70869 D24 1.35777 0.00003 0.00217 -0.00254 -0.00037 1.35741 D25 3.11040 -0.00013 -0.00084 0.00246 0.00162 3.11203 D26 -0.00672 -0.00006 -0.00212 -0.00083 -0.00296 -0.00968 D27 1.48382 0.00002 -0.00290 0.00813 0.00523 1.48905 D28 -2.80965 0.00005 0.00243 -0.00246 -0.00003 -2.80968 D29 -0.70798 0.00003 0.00193 -0.00265 -0.00072 -0.70870 D30 1.35728 0.00005 0.00304 -0.00293 0.00011 1.35739 D31 3.06010 -0.00013 -0.00179 -0.00211 -0.00391 3.05619 D32 -0.96597 0.00019 0.00132 -0.00173 -0.00041 -0.96638 D33 1.07702 -0.00000 0.00096 -0.00119 -0.00022 1.07680 D34 0.95848 -0.00018 -0.00210 -0.00225 -0.00435 0.95413 D35 -3.06759 0.00014 0.00101 -0.00186 -0.00085 -3.06844 D36 -1.02460 -0.00005 0.00065 -0.00132 -0.00066 -1.02526 D37 -1.12289 -0.00015 -0.00258 -0.00188 -0.00447 -1.12735 D38 1.13423 0.00017 0.00053 -0.00150 -0.00096 1.13326 D39 -3.10596 -0.00002 0.00017 -0.00095 -0.00078 -3.10674 D40 2.46143 0.00030 -0.03635 -0.01524 -0.05158 2.40985 D41 -0.69530 -0.00024 -0.04320 -0.01358 -0.05677 -0.75208 D42 0.26421 0.00021 -0.03780 -0.01509 -0.05289 0.21133 D43 -2.89252 -0.00033 -0.04466 -0.01342 -0.05809 -2.95060 D44 -1.80948 0.00018 -0.03953 -0.01596 -0.05549 -1.86497 D45 1.31697 -0.00036 -0.04638 -0.01429 -0.06069 1.25628 D46 3.09722 0.00003 -0.00412 0.00509 0.00097 3.09819 D47 -1.13363 -0.00005 -0.00476 0.00432 -0.00043 -1.13406 D48 -1.00541 -0.00001 -0.00333 0.00448 0.00115 -1.00426 D49 1.04693 -0.00008 -0.00397 0.00371 -0.00025 1.04668 D50 1.04878 0.00012 -0.00232 0.00491 0.00258 1.05136 D51 3.10112 0.00005 -0.00297 0.00414 0.00117 3.10229 D52 3.11531 -0.00036 -0.00487 0.00161 -0.00324 3.11206 D53 -0.01158 0.00016 0.00186 -0.00001 0.00184 -0.00974 Item Value Threshold Converged? Maximum Force 0.000418 0.002500 YES RMS Force 0.000145 0.001667 YES Maximum Displacement 0.112219 0.010000 NO RMS Displacement 0.025029 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534310 0.000000 3 C 1.538377 2.495146 0.000000 4 N 1.455914 2.459245 2.551819 0.000000 5 S 2.768876 1.850309 4.148735 3.048068 0.000000 6 O 2.408865 3.588996 1.356491 2.729058 5.107314 7 O 2.442362 2.897273 1.210844 3.681679 4.657435 8 S 4.433423 3.062893 5.502412 5.015427 2.088489 9 C 4.875381 3.762682 5.808546 5.758344 3.062932 10 C 6.096832 4.875411 6.809586 7.090772 4.433476 11 C 6.809778 5.808767 7.393520 7.922835 5.502547 12 N 7.090640 5.758203 7.922533 7.912963 5.015353 13 O 8.138332 7.089378 8.741955 9.211169 6.651255 14 O 6.472905 5.696269 6.927122 7.677204 5.615522 15 H 1.099005 2.141888 2.111756 2.069485 2.928946 16 H 2.161236 1.091161 2.677510 3.396188 2.445236 17 H 2.177682 1.095769 2.776949 2.765648 2.439886 18 H 2.047310 3.352419 2.770493 1.017272 3.951999 19 H 2.047014 2.709568 2.786384 1.018799 3.437794 20 H 3.234748 4.278089 1.875708 3.699264 5.920216 21 H 4.199533 3.279338 5.000458 5.253679 3.011459 22 H 5.357848 4.418993 6.438208 6.092580 3.365185 23 H 5.924035 4.632990 6.436657 7.007856 4.570467 24 H 7.910035 6.552089 8.630025 8.794666 5.954724 25 H 7.491230 6.245877 8.445116 8.228276 5.258438 26 H 8.601111 7.667254 9.128594 9.727084 7.314762 6 7 8 9 10 6 O 0.000000 7 O 2.252914 0.000000 8 S 6.651086 5.615383 0.000000 9 C 7.089194 5.695884 1.850311 0.000000 10 C 8.138136 6.472583 2.768908 1.534305 0.000000 11 C 8.741985 6.926932 4.148802 2.495183 1.538395 12 N 9.210839 7.676822 3.047945 2.459234 1.455908 13 O 10.091771 8.258517 5.107379 3.589127 2.408895 14 O 8.258757 6.395351 4.657526 2.897224 2.442396 15 H 2.994266 2.793650 4.570349 4.632935 5.924036 16 H 3.970823 2.608098 3.011395 3.279309 4.199542 17 H 3.668230 3.161520 3.365166 4.419001 5.357890 18 H 2.556915 3.960087 5.954763 6.552186 7.910132 19 H 2.748288 3.894256 5.258602 6.246055 7.491383 20 H 0.976285 2.277423 7.314591 7.667006 8.600852 21 H 6.308105 4.815339 2.445242 1.091160 2.161231 22 H 7.666694 6.440353 2.439873 1.095769 2.177658 23 H 7.766944 5.973891 2.929098 2.141876 1.099003 24 H 9.934996 8.278650 3.951932 3.352407 2.047303 25 H 9.717926 8.281598 3.437546 2.709537 2.047000 26 H 10.473000 8.587336 5.920277 4.278188 3.234774 11 12 13 14 15 11 C 0.000000 12 N 2.551826 0.000000 13 O 1.356493 2.729119 0.000000 14 O 1.210847 3.681673 2.252895 0.000000 15 H 6.436864 7.007742 7.767195 5.974189 0.000000 16 H 5.000702 5.253522 6.308290 4.815809 2.456382 17 H 6.438442 6.092408 7.666848 6.440802 3.062656 18 H 8.630293 8.794647 9.935311 8.278982 2.365553 19 H 8.445422 8.228295 9.718233 8.282005 2.930539 20 H 9.128547 9.726706 10.472904 8.587516 3.749544 21 H 2.677643 3.396169 3.971019 2.608207 3.848187 22 H 2.776858 2.765719 3.668361 3.161176 4.965200 23 H 2.111775 2.069467 2.994182 2.793821 5.894012 24 H 2.770467 1.017272 2.556847 3.960108 7.850911 25 H 2.786396 1.018798 2.748481 3.894168 7.306091 26 H 1.875707 3.699314 0.976285 2.277385 8.142742 16 17 18 19 20 16 H 0.000000 17 H 1.771188 0.000000 18 H 4.178565 3.702025 0.000000 19 H 3.707263 2.593739 1.631252 0.000000 20 H 4.482566 4.291799 3.510425 3.661011 0.000000 21 H 2.632702 4.086151 5.965694 5.820124 6.835353 22 H 4.086119 5.165063 6.820602 6.675429 8.308394 23 H 3.848186 4.965300 7.850985 7.306226 8.142429 24 H 5.965580 6.820484 9.682657 9.074552 10.388304 25 H 5.819962 6.675201 9.074519 8.615950 10.289634 26 H 6.835621 8.308625 10.388667 10.289987 10.809307 21 22 23 24 25 21 H 0.000000 22 H 1.771190 0.000000 23 H 2.456295 3.062629 0.000000 24 H 4.178545 3.702062 2.365550 0.000000 25 H 3.707277 2.593798 2.930518 1.631249 0.000000 26 H 4.482766 4.291842 3.749496 3.510384 3.661154 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016576 0.115049 0.439656 2 6 0 -1.835236 -0.364061 -0.414156 3 6 0 -3.686632 1.302679 -0.272499 4 7 0 -3.874315 -1.003979 0.802621 5 16 0 -0.922212 -1.695413 0.490017 6 8 0 -5.040799 1.238925 -0.225217 7 8 0 -3.094846 2.215845 -0.803591 8 16 0 0.922125 -1.695429 -0.489885 9 6 0 1.835149 -0.363963 0.414126 10 6 0 3.016508 0.115066 -0.439698 11 6 0 3.686774 1.302578 0.272494 12 7 0 3.874080 -1.004041 -0.802791 13 8 0 5.040931 1.238836 0.224854 14 8 0 3.095162 2.215625 0.803991 15 1 0 -2.608533 0.531313 1.371341 16 1 0 -1.164126 0.472634 -0.614624 17 1 0 -2.186463 -0.758077 -1.374417 18 1 0 -4.633834 -0.690584 1.402417 19 1 0 -4.308016 -1.402565 -0.028634 20 1 0 -5.362119 2.043143 -0.675905 21 1 0 1.164040 0.472752 0.614506 22 1 0 2.186379 -0.757883 1.374425 23 1 0 2.608468 0.531430 -1.371337 24 1 0 4.633630 -0.690687 -1.402571 25 1 0 4.307745 -1.402754 0.028420 26 1 0 5.362361 2.042961 0.675629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9066985 0.2051342 0.1765749 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1119.6610834638 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64559465 A.U. after 11 cycles Convg = 0.9177D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000249044 RMS 0.000071710 Step number 27 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 1.94D-01 DXMaxT set to 4.61D-01 Eigenvalues --- 0.00020 0.00230 0.00232 0.00284 0.00425 Eigenvalues --- 0.00626 0.00731 0.01364 0.01805 0.02548 Eigenvalues --- 0.03308 0.03534 0.03976 0.04124 0.04190 Eigenvalues --- 0.04198 0.04251 0.04914 0.05109 0.05529 Eigenvalues --- 0.05630 0.05677 0.05728 0.06462 0.06510 Eigenvalues --- 0.10948 0.10986 0.13598 0.13801 0.14747 Eigenvalues --- 0.15792 0.16000 0.16000 0.16009 0.16206 Eigenvalues --- 0.17338 0.17834 0.19335 0.19738 0.21476 Eigenvalues --- 0.22003 0.22447 0.23450 0.24999 0.25012 Eigenvalues --- 0.25019 0.25287 0.26359 0.27283 0.27517 Eigenvalues --- 0.27795 0.28735 0.32678 0.34324 0.34391 Eigenvalues --- 0.34478 0.34493 0.34627 0.34733 0.35433 Eigenvalues --- 0.36291 0.37633 0.43748 0.43929 0.43950 Eigenvalues --- 0.43956 0.47436 0.59908 0.76628 0.92227 Eigenvalues --- 0.94348 1.044341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.67558 0.04563 0.31775 -0.00121 0.01861 DIIS coeff's: -0.40779 0.35145 Cosine: 0.661 > 0.500 Length: 0.770 GDIIS step was calculated using 7 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00966297 RMS(Int)= 0.00005383 Iteration 2 RMS(Cart)= 0.00006913 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89943 -0.00003 0.00043 -0.00007 0.00035 2.89978 R2 2.90711 0.00025 0.00061 0.00010 0.00071 2.90782 R3 2.75128 -0.00013 -0.00109 0.00031 -0.00078 2.75050 R4 2.07682 0.00007 0.00002 -0.00009 -0.00006 2.07675 R5 3.49658 0.00003 0.00003 0.00030 0.00032 3.49690 R6 2.06200 -0.00005 -0.00009 0.00006 -0.00003 2.06197 R7 2.07070 0.00001 0.00004 0.00002 0.00006 2.07077 R8 2.56340 -0.00004 -0.00037 0.00005 -0.00032 2.56308 R9 2.28816 0.00008 0.00021 -0.00014 0.00006 2.28823 R10 1.92236 -0.00003 -0.00008 0.00006 -0.00002 1.92235 R11 1.92525 -0.00004 -0.00011 0.00003 -0.00009 1.92517 R12 3.94667 -0.00006 -0.00036 0.00007 -0.00030 3.94637 R13 1.84491 0.00008 0.00011 0.00012 0.00023 1.84514 R14 3.49658 0.00002 0.00002 0.00031 0.00033 3.49691 R15 2.89942 -0.00003 0.00043 -0.00007 0.00036 2.89978 R16 2.06199 -0.00005 -0.00009 0.00006 -0.00003 2.06197 R17 2.07070 0.00001 0.00005 0.00002 0.00006 2.07077 R18 2.90715 0.00024 0.00060 0.00008 0.00068 2.90783 R19 2.75127 -0.00013 -0.00110 0.00032 -0.00077 2.75049 R20 2.07682 0.00007 0.00003 -0.00009 -0.00006 2.07675 R21 2.56340 -0.00004 -0.00037 0.00005 -0.00032 2.56308 R22 2.28817 0.00007 0.00020 -0.00014 0.00006 2.28823 R23 1.92236 -0.00003 -0.00008 0.00006 -0.00002 1.92234 R24 1.92525 -0.00004 -0.00011 0.00003 -0.00008 1.92517 R25 1.84491 0.00008 0.00011 0.00012 0.00023 1.84514 A1 1.89528 -0.00011 -0.00058 -0.00041 -0.00097 1.89431 A2 1.93086 0.00000 0.00000 -0.00000 -0.00000 1.93086 A3 1.87986 -0.00000 -0.00076 0.00002 -0.00073 1.87913 A4 2.03999 0.00017 0.00098 0.00037 0.00134 2.04134 A5 1.83564 0.00000 -0.00042 0.00020 -0.00020 1.83544 A6 1.87393 -0.00007 0.00060 -0.00018 0.00042 1.87435 A7 1.90994 0.00008 0.00014 0.00014 0.00028 1.91022 A8 1.91383 -0.00003 -0.00025 0.00010 -0.00015 1.91368 A9 1.93174 -0.00002 -0.00029 0.00012 -0.00016 1.93158 A10 1.91561 -0.00001 -0.00004 -0.00003 -0.00007 1.91554 A11 1.90463 -0.00005 -0.00046 -0.00011 -0.00056 1.90407 A12 1.88795 0.00003 0.00089 -0.00023 0.00067 1.88862 A13 1.96318 0.00014 0.00102 0.00004 0.00107 1.96425 A14 2.18020 -0.00011 -0.00144 -0.00004 -0.00148 2.17873 A15 2.13961 -0.00004 0.00039 -0.00001 0.00039 2.14000 A16 1.92844 0.00003 0.00078 -0.00030 0.00048 1.92892 A17 1.92633 -0.00005 0.00033 -0.00037 -0.00004 1.92628 A18 1.85852 -0.00002 -0.00009 -0.00022 -0.00031 1.85821 A19 1.77878 -0.00001 0.00017 -0.00002 0.00015 1.77893 A20 1.84809 -0.00004 0.00031 -0.00040 -0.00009 1.84800 A21 1.77881 -0.00002 0.00014 0.00002 0.00016 1.77897 A22 1.90998 0.00007 0.00012 0.00013 0.00025 1.91022 A23 1.91561 -0.00001 -0.00004 -0.00004 -0.00008 1.91553 A24 1.90461 -0.00004 -0.00045 -0.00009 -0.00054 1.90407 A25 1.91383 -0.00003 -0.00026 0.00013 -0.00013 1.91370 A26 1.93171 -0.00002 -0.00026 0.00011 -0.00014 1.93157 A27 1.88796 0.00003 0.00089 -0.00024 0.00065 1.88860 A28 1.89531 -0.00012 -0.00061 -0.00037 -0.00097 1.89433 A29 1.93085 0.00000 0.00001 -0.00002 -0.00001 1.93085 A30 1.87985 -0.00000 -0.00076 0.00003 -0.00072 1.87913 A31 2.03999 0.00017 0.00096 0.00038 0.00133 2.04132 A32 1.83565 0.00001 -0.00038 0.00013 -0.00022 1.83542 A33 1.87391 -0.00007 0.00061 -0.00016 0.00045 1.87436 A34 1.96320 0.00013 0.00101 0.00003 0.00105 1.96425 A35 2.18023 -0.00011 -0.00145 -0.00005 -0.00149 2.17873 A36 2.13957 -0.00002 0.00039 0.00003 0.00043 2.14000 A37 1.92844 0.00003 0.00079 -0.00031 0.00048 1.92892 A38 1.92632 -0.00004 0.00033 -0.00035 -0.00002 1.92629 A39 1.85851 -0.00002 -0.00010 -0.00021 -0.00031 1.85821 A40 1.84809 -0.00004 0.00031 -0.00040 -0.00009 1.84800 D1 3.05595 -0.00004 0.00056 0.00221 0.00276 3.05872 D2 0.95392 -0.00006 0.00068 0.00210 0.00277 0.95669 D3 -1.12757 -0.00006 -0.00009 0.00224 0.00214 -1.12543 D4 -0.96663 0.00010 0.00139 0.00237 0.00376 -0.96286 D5 -3.06866 0.00008 0.00151 0.00226 0.00377 -3.06489 D6 1.13303 0.00008 0.00074 0.00241 0.00314 1.13618 D7 1.07658 0.00001 0.00167 0.00217 0.00384 1.08042 D8 -1.02546 -0.00001 0.00179 0.00206 0.00385 -1.02161 D9 -3.10695 -0.00001 0.00102 0.00220 0.00322 -3.10372 D10 2.40958 0.00010 -0.01633 -0.00239 -0.01871 2.39088 D11 -0.75244 -0.00007 -0.01707 -0.00274 -0.01980 -0.77224 D12 0.21107 0.00006 -0.01659 -0.00232 -0.01891 0.19217 D13 -2.95095 -0.00011 -0.01733 -0.00267 -0.02000 -2.97095 D14 -1.86524 0.00004 -0.01762 -0.00246 -0.02009 -1.88533 D15 1.25592 -0.00012 -0.01836 -0.00281 -0.02118 1.23474 D16 3.09816 0.00001 -0.00380 0.00297 -0.00082 3.09734 D17 -1.13408 -0.00002 -0.00323 0.00229 -0.00094 -1.13502 D18 -1.00432 -0.00000 -0.00378 0.00270 -0.00108 -1.00540 D19 1.04662 -0.00004 -0.00321 0.00202 -0.00119 1.04543 D20 1.05130 0.00006 -0.00324 0.00305 -0.00020 1.05111 D21 3.10225 0.00003 -0.00267 0.00237 -0.00031 3.10194 D22 -2.80964 0.00003 0.00104 0.00111 0.00215 -2.80749 D23 -0.70869 0.00003 0.00080 0.00130 0.00209 -0.70659 D24 1.35741 0.00003 0.00159 0.00094 0.00253 1.35993 D25 3.11203 -0.00009 -0.00033 0.00064 0.00032 3.11234 D26 -0.00968 0.00007 0.00045 0.00098 0.00141 -0.00827 D27 1.48905 -0.00008 -0.00217 0.00010 -0.00208 1.48697 D28 -2.80968 0.00003 0.00160 -0.00018 0.00142 -2.80826 D29 -0.70870 0.00003 0.00132 0.00004 0.00136 -0.70734 D30 1.35739 0.00003 0.00211 -0.00034 0.00178 1.35916 D31 3.05619 -0.00004 0.00055 0.00177 0.00231 3.05850 D32 -0.96638 0.00010 0.00133 0.00196 0.00330 -0.96308 D33 1.07680 0.00001 0.00162 0.00178 0.00341 1.08021 D34 0.95413 -0.00006 0.00068 0.00166 0.00234 0.95647 D35 -3.06844 0.00008 0.00147 0.00186 0.00333 -3.06511 D36 -1.02526 -0.00001 0.00176 0.00168 0.00344 -1.02182 D37 -1.12735 -0.00006 -0.00009 0.00181 0.00171 -1.12564 D38 1.13326 0.00008 0.00069 0.00200 0.00270 1.13596 D39 -3.10674 -0.00001 0.00099 0.00182 0.00281 -3.10393 D40 2.40985 0.00010 -0.01611 -0.00273 -0.01883 2.39102 D41 -0.75208 -0.00007 -0.01749 -0.00218 -0.01967 -0.77175 D42 0.21133 0.00006 -0.01634 -0.00268 -0.01901 0.19231 D43 -2.95060 -0.00011 -0.01772 -0.00213 -0.01986 -2.97046 D44 -1.86497 0.00005 -0.01741 -0.00280 -0.02021 -1.88518 D45 1.25628 -0.00013 -0.01879 -0.00225 -0.02105 1.23523 D46 3.09819 0.00001 -0.00379 0.00294 -0.00085 3.09734 D47 -1.13406 -0.00002 -0.00323 0.00227 -0.00095 -1.13501 D48 -1.00426 -0.00001 -0.00383 0.00271 -0.00112 -1.00537 D49 1.04668 -0.00004 -0.00326 0.00205 -0.00122 1.04546 D50 1.05136 0.00006 -0.00324 0.00300 -0.00025 1.05111 D51 3.10229 0.00003 -0.00267 0.00233 -0.00034 3.10195 D52 3.11206 -0.00010 -0.00065 0.00107 0.00044 3.11250 D53 -0.00974 0.00007 0.00076 0.00054 0.00128 -0.00845 Item Value Threshold Converged? Maximum Force 0.000249 0.002500 YES RMS Force 0.000072 0.001667 YES Maximum Displacement 0.036566 0.010000 NO RMS Displacement 0.009663 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534497 0.000000 3 C 1.538751 2.494729 0.000000 4 N 1.455500 2.459062 2.552843 0.000000 5 S 2.769433 1.850479 4.149146 3.046107 0.000000 6 O 2.409903 3.582755 1.356323 2.729963 5.103966 7 O 2.441809 2.901954 1.210877 3.683189 4.660425 8 S 4.433384 3.063078 5.502216 5.014306 2.088331 9 C 4.872959 3.761330 5.806750 5.754231 3.063126 10 C 6.093769 4.873522 6.806478 7.086908 4.433591 11 C 6.806174 5.807151 7.390844 7.917623 5.502421 12 N 7.086940 5.754811 7.918039 7.908854 5.014309 13 O 8.132718 7.087058 8.740348 9.202116 6.645457 14 O 6.469707 5.694261 6.922211 7.673681 5.619694 15 H 1.098971 2.141482 2.111898 2.069414 2.931032 16 H 2.161278 1.091145 2.677908 3.395741 2.445327 17 H 2.177755 1.095802 2.775125 2.766869 2.439623 18 H 2.047260 3.352472 2.772579 1.017261 3.950413 19 H 2.046584 2.709706 2.787088 1.018754 3.434948 20 H 3.235635 4.272885 1.875592 3.700741 5.917449 21 H 4.195765 3.277097 4.997947 5.247965 3.011070 22 H 5.356317 4.418455 6.437585 6.088605 3.366129 23 H 5.919298 4.629897 6.431135 7.003404 4.570034 24 H 7.905980 6.548446 8.624905 8.790478 5.953589 25 H 7.488779 6.243447 8.442290 8.224732 5.257951 26 H 8.595070 7.664774 9.126611 9.717448 7.309452 6 7 8 9 10 6 O 0.000000 7 O 2.253032 0.000000 8 S 6.645320 5.619540 0.000000 9 C 7.086624 5.694022 1.850484 0.000000 10 C 8.133033 6.470231 2.769441 1.534496 0.000000 11 C 8.740297 6.922447 4.149163 2.494759 1.538757 12 N 9.202572 7.674372 3.046245 2.459054 1.455499 13 O 10.090553 8.257844 5.104069 3.582830 2.409909 14 O 8.257511 6.383918 4.660305 2.901831 2.441820 15 H 3.003512 2.785150 4.569532 4.628856 5.918652 16 H 3.967174 2.612532 3.010677 3.277030 4.196286 17 H 3.654305 3.170328 3.366544 4.418940 5.357515 18 H 2.565589 3.959527 5.953492 6.547645 7.905699 19 H 2.740586 3.900532 5.258196 6.243211 7.489216 20 H 0.976407 2.277603 7.309345 7.664426 8.595536 21 H 6.306647 4.811207 2.445323 1.091145 2.161292 22 H 7.667212 6.437887 2.439632 1.095802 2.177747 23 H 7.757706 5.970641 2.930922 2.141479 1.098970 24 H 9.925496 8.275952 3.950519 3.352465 2.047260 25 H 9.712727 8.279608 3.435161 2.709698 2.046589 26 H 10.472949 8.584786 5.917507 4.272916 3.235640 11 12 13 14 15 11 C 0.000000 12 N 2.552836 0.000000 13 O 1.356324 2.729966 0.000000 14 O 1.210879 3.683158 2.253034 0.000000 15 H 6.430159 7.002727 7.756654 5.969472 0.000000 16 H 4.998408 5.248470 6.307143 4.811596 2.454315 17 H 6.438560 6.089972 7.668312 6.438603 3.062278 18 H 8.624162 8.790219 9.924672 8.274909 2.365832 19 H 8.442348 8.225288 9.712815 8.279352 2.930370 20 H 9.126709 9.718104 10.473136 8.584590 3.756393 21 H 2.677862 3.395751 3.967154 2.612335 3.842274 22 H 2.775253 2.766754 3.654496 3.170221 4.962647 23 H 2.111892 2.069420 3.003444 2.785326 5.886216 24 H 2.772557 1.017261 2.565521 3.959569 7.845292 25 H 2.787094 1.018755 2.740670 3.900399 7.302886 26 H 1.875586 3.700732 0.976407 2.277597 8.131641 16 17 18 19 20 16 H 0.000000 17 H 1.771630 0.000000 18 H 4.178379 3.703211 0.000000 19 H 3.707943 2.595460 1.631019 0.000000 20 H 4.479457 4.279825 3.517875 3.656546 0.000000 21 H 2.630078 4.085142 5.959557 5.815877 6.833886 22 H 4.084748 5.165510 6.816117 6.672368 8.308756 23 H 3.843224 4.964313 7.845789 7.304026 8.132849 24 H 5.960279 6.817765 9.678108 9.071636 10.378331 25 H 5.816108 6.673380 9.070762 8.613092 10.284130 26 H 6.834348 8.309741 10.377265 10.284016 10.810611 21 22 23 24 25 21 H 0.000000 22 H 1.771621 0.000000 23 H 2.454411 3.062273 0.000000 24 H 4.178397 3.703119 2.365842 0.000000 25 H 3.707900 2.595330 2.930378 1.631019 0.000000 26 H 4.479384 4.279964 3.756377 3.517841 3.656563 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014357 0.116981 0.443105 2 6 0 -1.835005 -0.364088 -0.412689 3 6 0 -3.685468 1.303093 -0.271390 4 7 0 -3.870106 -1.001140 0.811859 5 16 0 -0.922018 -1.696769 0.489913 6 8 0 -5.039461 1.229185 -0.242162 7 8 0 -3.093154 2.223746 -0.788870 8 16 0 0.921974 -1.696564 -0.490300 9 6 0 1.834736 -0.363720 0.412297 10 6 0 3.014637 0.116811 -0.443039 11 6 0 3.685432 1.303264 0.271200 12 7 0 3.870525 -1.001571 -0.810672 13 8 0 5.039439 1.229319 0.242648 14 8 0 3.092885 2.224009 0.788253 15 1 0 -2.603197 0.536273 1.372018 16 1 0 -1.163107 0.471667 -0.614344 17 1 0 -2.188641 -0.758330 -1.372010 18 1 0 -4.627831 -0.686960 1.413494 19 1 0 -4.306568 -1.401956 -0.016818 20 1 0 -5.360769 2.033384 -0.693156 21 1 0 1.162877 0.472223 0.613299 22 1 0 2.187792 -0.757669 1.371952 23 1 0 2.604066 0.535640 -1.372420 24 1 0 4.628641 -0.687772 -1.412013 25 1 0 4.306452 -1.401983 0.018483 26 1 0 5.360537 2.033663 0.693534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9059237 0.2053391 0.1766972 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1119.7395724874 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64560037 A.U. after 10 cycles Convg = 0.7789D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000093067 RMS 0.000027646 Step number 28 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.65D-01 RLast= 7.02D-02 DXMaxT set to 4.61D-01 Eigenvalues --- 0.00014 0.00230 0.00232 0.00304 0.00475 Eigenvalues --- 0.00627 0.00732 0.01364 0.02005 0.02624 Eigenvalues --- 0.03393 0.03910 0.03976 0.04084 0.04196 Eigenvalues --- 0.04228 0.04412 0.04914 0.05105 0.05556 Eigenvalues --- 0.05618 0.05677 0.05935 0.06506 0.06600 Eigenvalues --- 0.10909 0.10988 0.13602 0.13931 0.15273 Eigenvalues --- 0.15865 0.16000 0.16000 0.16013 0.16267 Eigenvalues --- 0.17330 0.18619 0.19469 0.19824 0.21365 Eigenvalues --- 0.22004 0.22268 0.23430 0.24999 0.25013 Eigenvalues --- 0.25021 0.25288 0.26400 0.27281 0.27453 Eigenvalues --- 0.27833 0.28819 0.33869 0.34328 0.34396 Eigenvalues --- 0.34467 0.34478 0.34627 0.34725 0.35434 Eigenvalues --- 0.36097 0.37635 0.43774 0.43929 0.43950 Eigenvalues --- 0.43955 0.47385 0.59477 0.76628 0.92227 Eigenvalues --- 0.94348 1.043751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.19759 0.01878 -0.15176 -0.04128 -0.01335 DIIS coeff's: 0.16213 -0.48148 0.27529 -0.00644 0.47775 DIIS coeff's: -0.43725 Cosine: 0.890 > 0.500 Length: 2.891 GDIIS step was calculated using 11 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01621672 RMS(Int)= 0.00021514 Iteration 2 RMS(Cart)= 0.00027310 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89978 -0.00001 0.00052 0.00006 0.00058 2.90036 R2 2.90782 0.00003 0.00037 -0.00017 0.00019 2.90801 R3 2.75050 0.00000 -0.00072 -0.00006 -0.00079 2.74971 R4 2.07675 0.00004 0.00003 -0.00004 -0.00001 2.07674 R5 3.49690 0.00000 0.00006 0.00001 0.00007 3.49697 R6 2.06197 -0.00003 -0.00003 -0.00004 -0.00006 2.06190 R7 2.07077 0.00000 0.00014 -0.00001 0.00013 2.07089 R8 2.56308 -0.00000 -0.00023 0.00003 -0.00020 2.56288 R9 2.28823 0.00003 -0.00000 0.00004 0.00004 2.28826 R10 1.92235 -0.00001 0.00002 -0.00001 0.00001 1.92235 R11 1.92517 -0.00000 -0.00002 -0.00001 -0.00003 1.92513 R12 3.94637 -0.00000 -0.00014 0.00003 -0.00011 3.94627 R13 1.84514 -0.00002 -0.00001 -0.00003 -0.00004 1.84510 R14 3.49691 -0.00000 0.00007 -0.00002 0.00005 3.49695 R15 2.89978 -0.00002 0.00051 0.00008 0.00059 2.90036 R16 2.06197 -0.00003 -0.00003 -0.00003 -0.00006 2.06191 R17 2.07077 0.00000 0.00014 -0.00001 0.00013 2.07089 R18 2.90783 0.00003 0.00037 -0.00019 0.00018 2.90801 R19 2.75049 0.00000 -0.00073 -0.00005 -0.00078 2.74971 R20 2.07675 0.00004 0.00003 -0.00004 -0.00001 2.07675 R21 2.56308 -0.00000 -0.00023 0.00002 -0.00020 2.56288 R22 2.28823 0.00003 -0.00000 0.00003 0.00003 2.28826 R23 1.92234 -0.00001 0.00002 -0.00001 0.00001 1.92235 R24 1.92517 -0.00000 -0.00002 -0.00001 -0.00003 1.92514 R25 1.84514 -0.00002 -0.00001 -0.00003 -0.00004 1.84510 A1 1.89431 -0.00007 -0.00129 -0.00030 -0.00160 1.89271 A2 1.93086 -0.00000 0.00006 -0.00007 -0.00000 1.93085 A3 1.87913 0.00001 -0.00106 0.00003 -0.00105 1.87808 A4 2.04134 0.00009 0.00237 0.00010 0.00246 2.04380 A5 1.83544 -0.00001 -0.00111 0.00030 -0.00084 1.83459 A6 1.87435 -0.00003 0.00079 -0.00003 0.00076 1.87511 A7 1.91022 -0.00001 0.00022 -0.00010 0.00013 1.91034 A8 1.91368 0.00000 -0.00048 0.00003 -0.00045 1.91323 A9 1.93158 0.00001 -0.00006 0.00016 0.00010 1.93168 A10 1.91554 0.00001 0.00026 -0.00004 0.00022 1.91576 A11 1.90407 0.00000 -0.00052 0.00003 -0.00049 1.90358 A12 1.88862 -0.00001 0.00058 -0.00008 0.00050 1.88911 A13 1.96425 0.00002 0.00144 0.00003 0.00147 1.96572 A14 2.17873 0.00001 -0.00156 -0.00012 -0.00168 2.17705 A15 2.14000 -0.00003 0.00011 0.00008 0.00020 2.14019 A16 1.92892 -0.00001 0.00033 -0.00020 0.00013 1.92905 A17 1.92628 -0.00000 0.00009 -0.00013 -0.00004 1.92624 A18 1.85821 -0.00001 -0.00058 -0.00007 -0.00065 1.85755 A19 1.77893 -0.00005 -0.00011 -0.00010 -0.00021 1.77872 A20 1.84800 -0.00004 -0.00019 -0.00023 -0.00042 1.84758 A21 1.77897 -0.00007 -0.00009 -0.00020 -0.00029 1.77867 A22 1.91022 -0.00001 0.00022 -0.00011 0.00011 1.91033 A23 1.91553 0.00001 0.00026 -0.00003 0.00024 1.91577 A24 1.90407 -0.00000 -0.00052 0.00002 -0.00050 1.90358 A25 1.91370 -0.00001 -0.00047 -0.00004 -0.00050 1.91320 A26 1.93157 0.00002 -0.00007 0.00022 0.00014 1.93171 A27 1.88860 -0.00001 0.00058 -0.00007 0.00051 1.88911 A28 1.89433 -0.00007 -0.00130 -0.00032 -0.00162 1.89271 A29 1.93085 0.00001 0.00004 -0.00001 0.00004 1.93089 A30 1.87913 0.00001 -0.00108 0.00006 -0.00103 1.87810 A31 2.04132 0.00009 0.00236 0.00011 0.00247 2.04380 A32 1.83542 -0.00000 -0.00107 0.00023 -0.00087 1.83456 A33 1.87436 -0.00004 0.00078 -0.00005 0.00074 1.87510 A34 1.96425 0.00002 0.00144 0.00001 0.00145 1.96570 A35 2.17873 0.00001 -0.00155 -0.00012 -0.00167 2.17707 A36 2.14000 -0.00004 0.00010 0.00011 0.00020 2.14020 A37 1.92892 -0.00001 0.00033 -0.00022 0.00011 1.92904 A38 1.92629 -0.00000 0.00008 -0.00011 -0.00003 1.92626 A39 1.85821 -0.00001 -0.00058 -0.00007 -0.00064 1.85756 A40 1.84800 -0.00003 -0.00019 -0.00023 -0.00042 1.84758 D1 3.05872 -0.00004 -0.00194 -0.00047 -0.00240 3.05631 D2 0.95669 -0.00004 -0.00210 -0.00038 -0.00247 0.95421 D3 -1.12543 -0.00004 -0.00247 -0.00040 -0.00287 -1.12830 D4 -0.96286 0.00003 0.00021 -0.00063 -0.00042 -0.96328 D5 -3.06489 0.00003 0.00005 -0.00054 -0.00049 -3.06538 D6 1.13618 0.00003 -0.00033 -0.00056 -0.00088 1.13529 D7 1.08042 -0.00000 0.00057 -0.00068 -0.00012 1.08031 D8 -1.02161 -0.00001 0.00041 -0.00059 -0.00019 -1.02179 D9 -3.10372 -0.00000 0.00003 -0.00061 -0.00058 -3.10430 D10 2.39088 0.00003 -0.03323 -0.00141 -0.03465 2.35623 D11 -0.77224 -0.00003 -0.03350 -0.00175 -0.03526 -0.80750 D12 0.19217 0.00001 -0.03405 -0.00113 -0.03518 0.15699 D13 -2.97095 -0.00004 -0.03432 -0.00146 -0.03579 -3.00674 D14 -1.88533 0.00000 -0.03563 -0.00137 -0.03699 -1.92232 D15 1.23474 -0.00005 -0.03590 -0.00170 -0.03760 1.19714 D16 3.09734 0.00002 0.00012 0.00088 0.00100 3.09833 D17 -1.13502 -0.00000 -0.00034 0.00059 0.00024 -1.13477 D18 -1.00540 -0.00000 0.00031 0.00048 0.00078 -1.00462 D19 1.04543 -0.00002 -0.00014 0.00018 0.00003 1.04546 D20 1.05111 0.00002 0.00090 0.00090 0.00181 1.05291 D21 3.10194 0.00001 0.00044 0.00061 0.00106 3.10299 D22 -2.80749 0.00001 0.00008 -0.00119 -0.00110 -2.80859 D23 -0.70659 0.00001 -0.00020 -0.00124 -0.00144 -0.70803 D24 1.35993 -0.00000 0.00034 -0.00134 -0.00100 1.35893 D25 3.11234 -0.00003 -0.00065 0.00061 -0.00004 3.11231 D26 -0.00827 0.00002 -0.00036 0.00094 0.00058 -0.00769 D27 1.48697 0.00000 0.00206 -0.00064 0.00142 1.48839 D28 -2.80826 0.00002 -0.00015 0.00125 0.00110 -2.80716 D29 -0.70734 0.00001 -0.00042 0.00112 0.00070 -0.70664 D30 1.35916 0.00000 0.00013 0.00104 0.00117 1.36033 D31 3.05850 -0.00004 -0.00181 -0.00020 -0.00201 3.05649 D32 -0.96308 0.00003 0.00031 -0.00031 0.00000 -0.96308 D33 1.08021 -0.00000 0.00065 -0.00034 0.00031 1.08052 D34 0.95647 -0.00004 -0.00198 -0.00008 -0.00206 0.95441 D35 -3.06511 0.00003 0.00014 -0.00019 -0.00005 -3.06516 D36 -1.02182 -0.00001 0.00048 -0.00022 0.00025 -1.02157 D37 -1.12564 -0.00003 -0.00236 -0.00011 -0.00247 -1.12810 D38 1.13596 0.00003 -0.00023 -0.00022 -0.00045 1.13551 D39 -3.10393 -0.00000 0.00010 -0.00025 -0.00015 -3.10408 D40 2.39102 0.00004 -0.03296 -0.00162 -0.03458 2.35644 D41 -0.77175 -0.00003 -0.03382 -0.00146 -0.03529 -0.80704 D42 0.19231 0.00002 -0.03375 -0.00141 -0.03516 0.15715 D43 -2.97046 -0.00005 -0.03462 -0.00125 -0.03587 -3.00633 D44 -1.88518 0.00001 -0.03535 -0.00158 -0.03693 -1.92211 D45 1.23523 -0.00006 -0.03622 -0.00142 -0.03764 1.19760 D46 3.09734 0.00002 0.00009 0.00099 0.00108 3.09842 D47 -1.13501 0.00000 -0.00037 0.00071 0.00033 -1.13468 D48 -1.00537 -0.00000 0.00026 0.00063 0.00088 -1.00449 D49 1.04546 -0.00002 -0.00020 0.00034 0.00014 1.04560 D50 1.05111 0.00003 0.00090 0.00095 0.00186 1.05298 D51 3.10195 0.00001 0.00044 0.00067 0.00112 3.10306 D52 3.11250 -0.00003 -0.00094 0.00085 -0.00009 3.11241 D53 -0.00845 0.00003 -0.00007 0.00070 0.00063 -0.00783 Item Value Threshold Converged? Maximum Force 0.000093 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.073026 0.010000 NO RMS Displacement 0.016224 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534805 0.000000 3 C 1.538854 2.493628 0.000000 4 N 1.455082 2.458977 2.554503 0.000000 5 S 2.769827 1.850518 4.148548 3.046656 0.000000 6 O 2.411080 3.570408 1.356216 2.731181 5.097949 7 O 2.440868 2.911155 1.210896 3.685718 4.663752 8 S 4.433752 3.062804 5.500439 5.014381 2.088274 9 C 4.874445 3.761951 5.805596 5.755214 3.062737 10 C 6.094433 4.873396 6.803779 7.087297 4.433383 11 C 6.804273 5.804774 7.385270 7.915612 5.500100 12 N 7.087347 5.754268 7.914994 7.909220 5.014496 13 O 8.126620 7.083473 8.736391 9.192606 6.633058 14 O 6.469292 5.690822 6.911903 7.676378 5.625151 15 H 1.098965 2.140961 2.111332 2.069612 2.930503 16 H 2.161197 1.091112 2.674871 3.395352 2.445508 17 H 2.178151 1.095869 2.775228 2.766588 2.439320 18 H 2.046979 3.352532 2.774589 1.017266 3.951317 19 H 2.046176 2.709394 2.789245 1.018737 3.435326 20 H 3.236247 4.262517 1.875198 3.702632 5.911934 21 H 4.197647 3.278343 4.997266 5.249151 3.010495 22 H 5.359033 4.419835 6.438008 6.090733 3.366083 23 H 5.917597 4.627819 6.425810 7.001547 4.568439 24 H 7.906329 6.548037 8.621553 8.790826 5.953993 25 H 7.489813 6.243254 8.440124 8.225696 5.258160 26 H 8.587653 7.659811 9.120307 9.707150 7.297461 6 7 8 9 10 6 O 0.000000 7 O 2.253072 0.000000 8 S 6.633079 5.625845 0.000000 9 C 7.084278 5.691518 1.850509 0.000000 10 C 8.125996 6.468665 2.769811 1.534806 0.000000 11 C 8.736462 6.911493 4.148546 2.493632 1.538853 12 N 9.191750 7.675639 3.046551 2.459012 1.455086 13 O 10.087279 8.253580 5.097920 3.570475 2.411062 14 O 8.254192 6.358290 4.663728 2.911012 2.440877 15 H 3.019373 2.769866 4.569385 4.629751 5.918764 16 H 3.955981 2.617419 3.011201 3.278463 4.196675 17 H 3.630459 3.192024 3.365297 4.418943 5.356815 18 H 2.579034 3.956553 5.954043 6.549376 7.906728 19 H 2.727776 3.912169 5.257619 6.243612 7.488954 20 H 0.976387 2.277295 7.297550 7.660529 8.586846 21 H 6.308429 4.805307 2.445510 1.091114 2.161175 22 H 7.670660 6.433129 2.439311 1.095869 2.178173 23 H 7.743963 5.970629 2.930617 2.140974 1.098966 24 H 9.912955 8.277981 3.951276 3.352555 2.046975 25 H 9.705926 8.278840 3.435080 2.709401 2.046187 26 H 10.470408 8.574450 5.911903 4.262549 3.236234 11 12 13 14 15 11 C 0.000000 12 N 2.554502 0.000000 13 O 1.356216 2.731163 0.000000 14 O 1.210896 3.685704 2.253078 0.000000 15 H 6.427520 7.002869 7.745966 5.972278 0.000000 16 H 4.996290 5.248338 6.307409 4.804430 2.453333 17 H 6.436115 6.088371 7.668573 6.431665 3.062045 18 H 8.622760 8.791278 9.914489 8.279320 2.366879 19 H 8.439915 8.224747 9.705799 8.278919 2.930454 20 H 9.120137 9.706044 10.470060 8.574919 3.767400 21 H 2.674936 3.395358 3.956103 2.617379 3.843183 22 H 2.775166 2.766755 3.630570 3.191617 4.965213 23 H 2.111303 2.069603 3.019245 2.770007 5.883751 24 H 2.774528 1.017266 2.578864 3.956558 7.845240 25 H 2.789308 1.018738 2.727932 3.912112 7.303842 26 H 1.875196 3.702609 0.976387 2.277302 8.120002 16 17 18 19 20 16 H 0.000000 17 H 1.771976 0.000000 18 H 4.178102 3.702896 0.000000 19 H 3.707341 2.594870 1.630611 0.000000 20 H 4.468531 4.260932 3.528397 3.649446 0.000000 21 H 2.632213 4.086257 5.961403 5.816776 6.833575 22 H 4.086976 5.165881 6.819338 6.673679 8.310135 23 H 3.841450 4.962109 7.844263 7.301717 8.117840 24 H 5.960199 6.816484 9.679030 9.071161 10.364437 25 H 5.816412 6.671935 9.072658 8.613033 10.275794 26 H 6.832574 8.308220 10.366287 10.275941 10.807400 21 22 23 24 25 21 H 0.000000 22 H 1.771978 0.000000 23 H 2.453235 3.062067 0.000000 24 H 4.178084 3.703013 2.366881 0.000000 25 H 3.707389 2.595028 2.930454 1.630616 0.000000 26 H 4.468651 4.260934 3.767322 3.528257 3.649548 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.014302 0.116798 -0.448228 2 6 0 1.835607 -0.364155 0.409087 3 6 0 3.683031 1.304590 0.265931 4 7 0 3.869234 -1.001145 -0.817768 5 16 0 0.920825 -1.696302 -0.492564 6 8 0 5.036103 1.212834 0.275878 7 8 0 3.088628 2.241119 0.751593 8 16 0 -0.920882 -1.696707 0.491816 9 6 0 -1.836134 -0.364879 -0.409810 10 6 0 -3.013818 0.117013 0.448368 11 6 0 -3.683055 1.304376 -0.266028 12 7 0 -3.868611 -1.000423 0.819768 13 8 0 -5.036165 1.213002 -0.274224 14 8 0 -3.088962 2.240175 -0.753472 15 1 0 2.601079 0.536138 -1.376197 16 1 0 1.164622 0.472084 0.611598 17 1 0 2.190251 -0.759260 1.367757 18 1 0 4.626916 -0.687066 -1.419516 19 1 0 4.306361 -1.402085 0.010479 20 1 0 5.354988 2.020036 0.723170 21 1 0 -1.165105 0.471034 -0.613521 22 1 0 -2.191831 -0.760505 -1.367875 23 1 0 -2.599536 0.537044 1.375553 24 1 0 -4.625620 -0.685638 1.421995 25 1 0 -4.306653 -1.402027 -0.007674 26 1 0 -5.355362 2.019852 -0.721927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9053045 0.2056361 0.1768123 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1119.8160069225 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64560274 A.U. after 15 cycles Convg = 0.6021D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000096014 RMS 0.000034673 Step number 29 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.20D-01 RLast= 1.25D-01 DXMaxT set to 4.61D-01 Eigenvalues --- 0.00026 0.00230 0.00233 0.00315 0.00449 Eigenvalues --- 0.00599 0.00731 0.01363 0.01504 0.02544 Eigenvalues --- 0.03412 0.03818 0.03976 0.04073 0.04197 Eigenvalues --- 0.04226 0.04392 0.04915 0.05117 0.05478 Eigenvalues --- 0.05611 0.05678 0.05923 0.06497 0.06567 Eigenvalues --- 0.10828 0.10988 0.13428 0.13611 0.14696 Eigenvalues --- 0.15830 0.16000 0.16000 0.16015 0.16267 Eigenvalues --- 0.17317 0.18549 0.19140 0.19835 0.21419 Eigenvalues --- 0.22003 0.22082 0.23314 0.24999 0.25015 Eigenvalues --- 0.25035 0.25289 0.26332 0.27274 0.27440 Eigenvalues --- 0.27909 0.28721 0.32844 0.34372 0.34395 Eigenvalues --- 0.34478 0.34492 0.34627 0.34797 0.35436 Eigenvalues --- 0.36036 0.37637 0.43762 0.43929 0.43951 Eigenvalues --- 0.43956 0.47460 0.59681 0.76628 0.92227 Eigenvalues --- 0.94348 1.046891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.441 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.75112 0.22464 0.02483 -0.01209 0.01768 DIIS coeff's: 0.01834 -0.06496 -0.29315 0.35111 -0.01753 Cosine: 0.505 > 0.500 Length: 3.606 GDIIS step was calculated using 10 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.01259407 RMS(Int)= 0.00012953 Iteration 2 RMS(Cart)= 0.00015431 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90036 0.00002 -0.00061 0.00013 -0.00048 2.89988 R2 2.90801 -0.00010 -0.00025 -0.00017 -0.00042 2.90759 R3 2.74971 0.00007 0.00088 -0.00001 0.00087 2.75058 R4 2.07674 -0.00005 -0.00007 -0.00005 -0.00012 2.07662 R5 3.49697 0.00002 0.00009 -0.00003 0.00006 3.49703 R6 2.06190 0.00002 0.00011 -0.00003 0.00008 2.06198 R7 2.07089 -0.00001 -0.00011 -0.00003 -0.00014 2.07075 R8 2.56288 0.00003 0.00026 0.00003 0.00029 2.56317 R9 2.28826 -0.00001 -0.00010 0.00004 -0.00005 2.28821 R10 1.92235 0.00003 0.00004 -0.00000 0.00004 1.92239 R11 1.92513 0.00002 0.00006 -0.00000 0.00006 1.92520 R12 3.94627 0.00001 -0.00005 0.00008 0.00003 3.94629 R13 1.84510 0.00002 -0.00012 0.00003 -0.00009 1.84501 R14 3.49695 0.00003 0.00010 -0.00001 0.00009 3.49705 R15 2.90036 0.00001 -0.00062 0.00013 -0.00049 2.89987 R16 2.06191 0.00002 0.00010 -0.00004 0.00007 2.06198 R17 2.07089 -0.00001 -0.00011 -0.00003 -0.00014 2.07075 R18 2.90801 -0.00009 -0.00025 -0.00017 -0.00041 2.90760 R19 2.74971 0.00006 0.00087 -0.00001 0.00087 2.75058 R20 2.07675 -0.00005 -0.00007 -0.00005 -0.00012 2.07662 R21 2.56288 0.00003 0.00026 0.00003 0.00029 2.56317 R22 2.28826 -0.00001 -0.00009 0.00004 -0.00005 2.28821 R23 1.92235 0.00003 0.00004 -0.00000 0.00004 1.92239 R24 1.92514 0.00002 0.00006 -0.00000 0.00006 1.92520 R25 1.84510 0.00002 -0.00012 0.00003 -0.00009 1.84501 A1 1.89271 0.00002 0.00114 -0.00014 0.00101 1.89372 A2 1.93085 0.00003 -0.00009 0.00003 -0.00008 1.93077 A3 1.87808 0.00000 0.00109 0.00006 0.00118 1.87926 A4 2.04380 -0.00009 -0.00259 0.00006 -0.00253 2.04127 A5 1.83459 0.00003 0.00114 0.00006 0.00124 1.83583 A6 1.87511 0.00002 -0.00042 -0.00007 -0.00049 1.87463 A7 1.91034 0.00000 -0.00004 -0.00007 -0.00011 1.91023 A8 1.91323 0.00001 0.00034 0.00004 0.00038 1.91361 A9 1.93168 0.00000 0.00007 0.00005 0.00012 1.93180 A10 1.91576 -0.00001 -0.00030 -0.00004 -0.00034 1.91541 A11 1.90358 0.00000 0.00032 0.00010 0.00042 1.90400 A12 1.88911 -0.00000 -0.00039 -0.00009 -0.00047 1.88864 A13 1.96572 -0.00010 -0.00143 -0.00006 -0.00149 1.96423 A14 2.17705 0.00005 0.00159 0.00002 0.00160 2.17865 A15 2.14019 0.00005 -0.00010 0.00004 -0.00007 2.14013 A16 1.92905 -0.00001 -0.00018 -0.00009 -0.00027 1.92877 A17 1.92624 0.00001 -0.00010 0.00001 -0.00009 1.92615 A18 1.85755 0.00001 0.00064 -0.00001 0.00063 1.85818 A19 1.77872 -0.00000 -0.00001 -0.00004 -0.00005 1.77867 A20 1.84758 0.00002 0.00048 -0.00011 0.00037 1.84795 A21 1.77867 0.00004 0.00003 0.00003 0.00006 1.77873 A22 1.91033 0.00000 -0.00004 -0.00006 -0.00010 1.91024 A23 1.91577 -0.00002 -0.00031 -0.00005 -0.00036 1.91540 A24 1.90358 0.00001 0.00032 0.00010 0.00043 1.90400 A25 1.91320 0.00002 0.00036 0.00009 0.00045 1.91365 A26 1.93171 -0.00001 0.00005 0.00002 0.00006 1.93177 A27 1.88911 -0.00000 -0.00039 -0.00010 -0.00049 1.88863 A28 1.89271 0.00003 0.00114 -0.00011 0.00104 1.89375 A29 1.93089 0.00001 -0.00011 -0.00002 -0.00015 1.93074 A30 1.87810 -0.00000 0.00108 0.00006 0.00116 1.87926 A31 2.04380 -0.00009 -0.00260 0.00006 -0.00254 2.04126 A32 1.83456 0.00003 0.00118 0.00007 0.00129 1.83584 A33 1.87510 0.00002 -0.00041 -0.00005 -0.00047 1.87463 A34 1.96570 -0.00009 -0.00142 -0.00004 -0.00147 1.96423 A35 2.17707 0.00005 0.00159 0.00001 0.00159 2.17866 A36 2.14020 0.00004 -0.00012 0.00004 -0.00008 2.14012 A37 1.92904 -0.00001 -0.00017 -0.00008 -0.00025 1.92878 A38 1.92626 0.00000 -0.00011 0.00000 -0.00011 1.92615 A39 1.85756 0.00001 0.00064 -0.00002 0.00062 1.85818 A40 1.84758 0.00002 0.00048 -0.00011 0.00038 1.84796 D1 3.05631 0.00004 0.00311 -0.00001 0.00309 3.05940 D2 0.95421 0.00005 0.00330 0.00005 0.00334 0.95756 D3 -1.12830 0.00004 0.00352 0.00010 0.00361 -1.12468 D4 -0.96328 -0.00004 0.00052 -0.00002 0.00051 -0.96278 D5 -3.06538 -0.00003 0.00071 0.00005 0.00076 -3.06462 D6 1.13529 -0.00003 0.00094 0.00009 0.00103 1.13633 D7 1.08031 -0.00000 0.00061 -0.00005 0.00056 1.08087 D8 -1.02179 0.00001 0.00080 0.00001 0.00082 -1.02098 D9 -3.10430 0.00000 0.00102 0.00006 0.00109 -3.10321 D10 2.35623 -0.00005 0.02822 -0.00179 0.02645 2.38268 D11 -0.80750 0.00003 0.02996 -0.00157 0.02840 -0.77910 D12 0.15699 -0.00004 0.02941 -0.00175 0.02766 0.18465 D13 -3.00674 0.00004 0.03116 -0.00153 0.02961 -2.97712 D14 -1.92232 -0.00003 0.03062 -0.00174 0.02887 -1.89345 D15 1.19714 0.00005 0.03237 -0.00153 0.03082 1.22796 D16 3.09833 0.00001 0.00088 0.00030 0.00118 3.09951 D17 -1.13477 0.00002 0.00149 0.00023 0.00173 -1.13305 D18 -1.00462 -0.00001 0.00026 0.00018 0.00045 -1.00417 D19 1.04546 0.00000 0.00088 0.00011 0.00099 1.04646 D20 1.05291 -0.00002 -0.00014 0.00025 0.00010 1.05301 D21 3.10299 -0.00000 0.00048 0.00018 0.00064 3.10364 D22 -2.80859 -0.00000 -0.00152 0.00146 -0.00006 -2.80866 D23 -0.70803 0.00000 -0.00132 0.00144 0.00012 -0.70791 D24 1.35893 -0.00001 -0.00178 0.00137 -0.00040 1.35853 D25 3.11231 0.00009 0.00183 0.00042 0.00227 3.11457 D26 -0.00769 0.00001 0.00014 0.00021 0.00034 -0.00735 D27 1.48839 -0.00002 -0.00025 -0.00122 -0.00147 1.48692 D28 -2.80716 -0.00002 -0.00209 -0.00069 -0.00278 -2.80994 D29 -0.70664 -0.00000 -0.00186 -0.00065 -0.00251 -0.70915 D30 1.36033 -0.00001 -0.00233 -0.00073 -0.00306 1.35727 D31 3.05649 0.00004 0.00308 -0.00041 0.00267 3.05916 D32 -0.96308 -0.00004 0.00047 -0.00042 0.00005 -0.96303 D33 1.08052 -0.00001 0.00055 -0.00046 0.00009 1.08061 D34 0.95441 0.00005 0.00326 -0.00036 0.00290 0.95730 D35 -3.06516 -0.00003 0.00065 -0.00038 0.00028 -3.06488 D36 -1.02157 0.00000 0.00072 -0.00042 0.00031 -1.02125 D37 -1.12810 0.00004 0.00349 -0.00031 0.00318 -1.12493 D38 1.13551 -0.00003 0.00088 -0.00032 0.00056 1.13607 D39 -3.10408 -0.00000 0.00095 -0.00036 0.00059 -3.10348 D40 2.35644 -0.00005 0.02833 -0.00183 0.02652 2.38297 D41 -0.80704 0.00002 0.02982 -0.00151 0.02832 -0.77872 D42 0.15715 -0.00003 0.02956 -0.00175 0.02781 0.18495 D43 -3.00633 0.00004 0.03104 -0.00144 0.02960 -2.97673 D44 -1.92211 -0.00003 0.03074 -0.00177 0.02896 -1.89315 D45 1.19760 0.00004 0.03223 -0.00146 0.03075 1.22835 D46 3.09842 0.00000 0.00084 0.00020 0.00104 3.09946 D47 -1.13468 0.00002 0.00145 0.00013 0.00158 -1.13310 D48 -1.00449 -0.00001 0.00020 0.00008 0.00029 -1.00420 D49 1.04560 0.00000 0.00081 0.00001 0.00082 1.04642 D50 1.05298 -0.00002 -0.00015 0.00017 0.00001 1.05298 D51 3.10306 -0.00000 0.00046 0.00010 0.00054 3.10361 D52 3.11241 0.00008 0.00171 0.00047 0.00219 3.11460 D53 -0.00783 0.00001 0.00027 0.00016 0.00042 -0.00741 Item Value Threshold Converged? Maximum Force 0.000096 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.058336 0.010000 NO RMS Displacement 0.012587 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534551 0.000000 3 C 1.538632 2.494147 0.000000 4 N 1.455543 2.459070 2.552726 0.000000 5 S 2.769551 1.850549 4.148855 3.046084 0.000000 6 O 2.409820 3.579466 1.356369 2.728933 5.101880 7 O 2.441642 2.903455 1.210867 3.683417 4.661293 8 S 4.433457 3.062775 5.501671 5.013952 2.088289 9 C 4.873243 3.760744 5.806673 5.754413 3.062860 10 C 6.095261 4.874171 6.807909 7.087891 4.433800 11 C 6.807470 5.807393 7.392508 7.918502 5.502020 12 N 7.087874 5.755284 7.919071 7.908982 5.013887 13 O 8.132857 7.086870 8.742521 9.200812 6.642105 14 O 6.471972 5.694710 6.923682 7.676420 5.621464 15 H 1.098902 2.141577 2.112054 2.069603 2.931481 16 H 2.161280 1.091153 2.677550 3.395731 2.445300 17 H 2.177957 1.095795 2.774273 2.767106 2.439626 18 H 2.047217 3.352498 2.771866 1.017286 3.951217 19 H 2.046544 2.708689 2.787292 1.018770 3.433332 20 H 3.235485 4.269632 1.875547 3.699750 5.915338 21 H 4.196460 3.276399 4.998009 5.248913 3.011434 22 H 5.355129 4.416688 6.436244 6.087463 3.364620 23 H 5.922041 4.631770 6.433765 7.005514 4.571261 24 H 7.908145 6.550263 8.627429 8.791740 5.954031 25 H 7.487587 6.241906 8.441456 8.222608 5.255290 26 H 8.595214 7.664519 9.129045 9.716181 7.305986 6 7 8 9 10 6 O 0.000000 7 O 2.253141 0.000000 8 S 6.641878 5.621030 0.000000 9 C 7.086118 5.694166 1.850558 0.000000 10 C 8.133324 6.472657 2.769558 1.534547 0.000000 11 C 8.742453 6.924035 4.148871 2.494177 1.538634 12 N 9.201455 7.677293 3.046219 2.459044 1.455544 13 O 10.092912 8.261399 5.102017 3.579588 2.409821 14 O 8.260913 6.383199 4.661192 2.903375 2.441648 15 H 3.007076 2.782877 4.570412 4.630049 5.920987 16 H 3.965010 2.613894 3.010774 3.276280 4.197312 17 H 3.647991 3.173275 3.365294 4.417483 5.357095 18 H 2.566034 3.958124 5.953948 6.549038 7.907759 19 H 2.737127 3.902368 5.255749 6.241578 7.488346 20 H 0.976339 2.277699 7.305736 7.663855 8.595862 21 H 6.307382 4.810353 2.445297 1.091151 2.161305 22 H 7.666355 6.436181 2.439640 1.095795 2.177934 23 H 7.758312 5.974988 2.931339 2.141571 1.098902 24 H 9.925669 8.280682 3.951294 3.352479 2.047222 25 H 9.710325 8.280384 3.433594 2.708675 2.046541 26 H 10.476424 8.588107 5.915449 4.269736 3.235489 11 12 13 14 15 11 C 0.000000 12 N 2.552719 0.000000 13 O 1.356370 2.728950 0.000000 14 O 1.210867 3.683393 2.253140 0.000000 15 H 6.432232 7.004349 7.756655 5.973297 0.000000 16 H 4.998843 5.249660 6.308248 4.811114 2.454153 17 H 6.437907 6.089603 7.668187 6.437471 3.062423 18 H 8.626334 8.791331 9.924439 8.279250 2.366669 19 H 8.441640 8.223481 9.710538 8.280172 2.930467 20 H 9.129181 9.717076 10.476683 8.587787 3.759603 21 H 2.677508 3.395738 3.965023 2.613735 3.844179 22 H 2.774408 2.766935 3.648275 3.173270 4.962161 23 H 2.112061 2.069606 3.006956 2.783028 5.889745 24 H 2.771875 1.017285 2.565977 3.958182 7.847854 25 H 2.787264 1.018770 2.737236 3.902233 7.302401 26 H 1.875551 3.699759 0.976339 2.277702 8.131550 16 17 18 19 20 16 H 0.000000 17 H 1.771645 0.000000 18 H 4.178393 3.702971 0.000000 19 H 3.707205 2.594593 1.631034 0.000000 20 H 4.477241 4.273448 3.517904 3.653551 0.000000 21 H 2.628507 4.083395 5.961801 5.815064 6.834447 22 H 4.082740 5.163307 6.816392 6.669605 8.307940 23 H 3.845730 4.964912 7.848717 7.304300 8.133379 24 H 5.962902 6.818977 9.680211 9.071167 10.378675 25 H 5.815389 6.671179 9.069796 8.609070 10.282002 26 H 6.835299 8.309623 10.377131 10.281950 10.815484 21 22 23 24 25 21 H 0.000000 22 H 1.771634 0.000000 23 H 2.454286 3.062410 0.000000 24 H 4.178420 3.702843 2.366666 0.000000 25 H 3.707149 2.594414 2.930466 1.631035 0.000000 26 H 4.477223 4.273731 3.759527 3.517876 3.653604 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014723 0.117413 0.445259 2 6 0 -1.835217 -0.362691 -0.410962 3 6 0 -3.686417 1.302799 -0.269635 4 7 0 -3.869803 -1.001417 0.813586 5 16 0 -0.921457 -1.695478 0.490843 6 8 0 -5.040276 1.222877 -0.249234 7 8 0 -3.094738 2.226971 -0.781517 8 16 0 0.921365 -1.695117 -0.491480 9 6 0 1.834749 -0.362074 0.410346 10 6 0 3.015156 0.117158 -0.445112 11 6 0 3.686408 1.302988 0.269467 12 7 0 3.870376 -1.002130 -0.811718 13 8 0 5.040277 1.222967 0.250092 14 8 0 3.094422 2.227498 0.780381 15 1 0 -2.603771 0.536833 1.374125 16 1 0 -1.163670 0.473487 -0.612069 17 1 0 -2.188559 -0.756581 -1.370527 18 1 0 -4.628768 -0.687474 1.413821 19 1 0 -4.304639 -1.403162 -0.015516 20 1 0 -5.362147 2.026058 -0.701491 21 1 0 1.163263 0.474403 0.610401 22 1 0 2.187147 -0.755507 1.370447 23 1 0 2.605167 0.535907 -1.374706 24 1 0 4.629958 -0.688828 -1.411508 25 1 0 4.304366 -1.403263 0.018124 26 1 0 5.361879 2.026419 0.702061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9067650 0.2052897 0.1766763 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1119.7621691310 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64560072 A.U. after 15 cycles Convg = 0.6047D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000123802 RMS 0.000040837 Step number 30 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.03D+00 RLast= 1.00D-01 DXMaxT set to 2.31D-01 Eigenvalues --- 0.00026 0.00230 0.00233 0.00330 0.00488 Eigenvalues --- 0.00602 0.00732 0.01364 0.01634 0.02400 Eigenvalues --- 0.03006 0.03824 0.03976 0.04072 0.04198 Eigenvalues --- 0.04248 0.04417 0.04915 0.05122 0.05483 Eigenvalues --- 0.05604 0.05676 0.05970 0.06502 0.06705 Eigenvalues --- 0.10802 0.10990 0.13600 0.13777 0.14889 Eigenvalues --- 0.15819 0.16000 0.16000 0.16021 0.16312 Eigenvalues --- 0.17320 0.18769 0.19387 0.19948 0.21536 Eigenvalues --- 0.21700 0.22007 0.23204 0.24999 0.25022 Eigenvalues --- 0.25069 0.25293 0.26364 0.27280 0.27495 Eigenvalues --- 0.28045 0.28690 0.33560 0.34357 0.34393 Eigenvalues --- 0.34478 0.34499 0.34628 0.34846 0.35436 Eigenvalues --- 0.35883 0.37640 0.43795 0.43929 0.43951 Eigenvalues --- 0.43958 0.47560 0.59668 0.76628 0.92227 Eigenvalues --- 0.94348 1.046411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: -0.060 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.02820 0.44039 -0.33928 -0.10306 -0.04678 DIIS coeff's: -0.00146 -0.00316 0.09034 -0.24327 0.17651 DIIS coeff's: 0.00156 Cosine: 0.862 > 0.500 Length: 1.600 GDIIS step was calculated using 11 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.01024132 RMS(Int)= 0.00008022 Iteration 2 RMS(Cart)= 0.00010338 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89988 -0.00001 0.00041 0.00002 0.00043 2.90031 R2 2.90759 0.00010 0.00018 0.00001 0.00019 2.90778 R3 2.75058 -0.00003 -0.00056 0.00005 -0.00052 2.75006 R4 2.07662 0.00005 -0.00001 -0.00002 -0.00004 2.07659 R5 3.49703 -0.00001 0.00004 0.00002 0.00006 3.49709 R6 2.06198 -0.00003 -0.00003 0.00001 -0.00002 2.06196 R7 2.07075 0.00001 0.00008 -0.00001 0.00007 2.07082 R8 2.56317 -0.00002 -0.00015 -0.00000 -0.00015 2.56302 R9 2.28821 0.00003 0.00005 -0.00000 0.00005 2.28825 R10 1.92239 -0.00003 0.00001 -0.00001 -0.00000 1.92239 R11 1.92520 -0.00002 -0.00003 -0.00001 -0.00004 1.92516 R12 3.94629 0.00001 -0.00009 0.00007 -0.00002 3.94627 R13 1.84501 0.00005 0.00001 0.00008 0.00010 1.84511 R14 3.49705 -0.00002 0.00003 0.00001 0.00003 3.49708 R15 2.89987 -0.00001 0.00041 0.00002 0.00043 2.90031 R16 2.06198 -0.00003 -0.00003 0.00001 -0.00002 2.06196 R17 2.07075 0.00001 0.00008 -0.00001 0.00007 2.07082 R18 2.90760 0.00010 0.00017 0.00001 0.00019 2.90778 R19 2.75058 -0.00003 -0.00056 0.00004 -0.00052 2.75006 R20 2.07662 0.00005 -0.00001 -0.00002 -0.00003 2.07659 R21 2.56317 -0.00002 -0.00015 -0.00000 -0.00015 2.56302 R22 2.28821 0.00003 0.00005 -0.00000 0.00005 2.28825 R23 1.92239 -0.00003 0.00001 -0.00001 -0.00000 1.92239 R24 1.92520 -0.00002 -0.00003 -0.00001 -0.00004 1.92516 R25 1.84501 0.00005 0.00001 0.00008 0.00010 1.84511 A1 1.89372 -0.00006 -0.00098 -0.00004 -0.00101 1.89271 A2 1.93077 -0.00002 0.00001 -0.00002 -0.00001 1.93076 A3 1.87926 0.00000 -0.00074 -0.00002 -0.00076 1.87850 A4 2.04127 0.00012 0.00147 0.00007 0.00154 2.04281 A5 1.83583 -0.00002 -0.00050 0.00006 -0.00043 1.83540 A6 1.87463 -0.00003 0.00055 -0.00005 0.00050 1.87512 A7 1.91023 0.00000 0.00012 -0.00002 0.00009 1.91033 A8 1.91361 -0.00001 -0.00037 0.00009 -0.00027 1.91334 A9 1.93180 -0.00001 -0.00003 -0.00003 -0.00005 1.93174 A10 1.91541 0.00001 0.00017 -0.00003 0.00014 1.91556 A11 1.90400 0.00000 -0.00033 0.00004 -0.00029 1.90371 A12 1.88864 -0.00000 0.00044 -0.00006 0.00038 1.88902 A13 1.96423 0.00011 0.00110 -0.00004 0.00106 1.96529 A14 2.17865 -0.00003 -0.00121 0.00006 -0.00114 2.17750 A15 2.14013 -0.00008 0.00009 -0.00002 0.00008 2.14020 A16 1.92877 0.00001 0.00026 -0.00003 0.00023 1.92901 A17 1.92615 -0.00000 0.00006 0.00000 0.00007 1.92622 A18 1.85818 -0.00002 -0.00040 0.00001 -0.00039 1.85779 A19 1.77867 -0.00000 -0.00009 0.00006 -0.00002 1.77865 A20 1.84795 -0.00002 -0.00027 0.00005 -0.00022 1.84773 A21 1.77873 -0.00004 -0.00012 0.00001 -0.00011 1.77863 A22 1.91024 0.00000 0.00011 -0.00003 0.00008 1.91032 A23 1.91540 0.00002 0.00018 -0.00002 0.00016 1.91557 A24 1.90400 -0.00000 -0.00033 0.00004 -0.00030 1.90371 A25 1.91365 -0.00002 -0.00038 0.00006 -0.00032 1.91333 A26 1.93177 0.00000 -0.00001 -0.00000 -0.00002 1.93175 A27 1.88863 0.00000 0.00045 -0.00005 0.00040 1.88902 A28 1.89375 -0.00007 -0.00099 -0.00005 -0.00103 1.89272 A29 1.93074 -0.00001 0.00003 0.00000 0.00003 1.93077 A30 1.87926 0.00000 -0.00073 -0.00002 -0.00075 1.87851 A31 2.04126 0.00012 0.00148 0.00006 0.00154 2.04280 A32 1.83584 -0.00002 -0.00050 0.00006 -0.00044 1.83540 A33 1.87463 -0.00004 0.00054 -0.00006 0.00048 1.87511 A34 1.96423 0.00010 0.00109 -0.00004 0.00105 1.96528 A35 2.17866 -0.00002 -0.00120 0.00006 -0.00114 2.17752 A36 2.14012 -0.00008 0.00010 -0.00002 0.00008 2.14020 A37 1.92878 0.00001 0.00025 -0.00003 0.00022 1.92900 A38 1.92615 0.00000 0.00007 0.00001 0.00008 1.92622 A39 1.85818 -0.00002 -0.00039 0.00001 -0.00039 1.85779 A40 1.84796 -0.00003 -0.00027 0.00004 -0.00023 1.84773 D1 3.05940 -0.00005 -0.00088 -0.00010 -0.00099 3.05841 D2 0.95756 -0.00006 -0.00094 -0.00011 -0.00106 0.95650 D3 -1.12468 -0.00005 -0.00124 -0.00008 -0.00132 -1.12601 D4 -0.96278 0.00005 0.00030 -0.00006 0.00024 -0.96254 D5 -3.06462 0.00004 0.00024 -0.00007 0.00017 -3.06445 D6 1.13633 0.00005 -0.00006 -0.00004 -0.00010 1.13623 D7 1.08087 -0.00000 0.00054 -0.00015 0.00039 1.08126 D8 -1.02098 -0.00001 0.00048 -0.00016 0.00032 -1.02065 D9 -3.10321 -0.00000 0.00018 -0.00013 0.00005 -3.10316 D10 2.38268 0.00005 -0.02117 -0.00051 -0.02168 2.36100 D11 -0.77910 -0.00004 -0.02146 -0.00031 -0.02178 -0.80087 D12 0.18465 0.00003 -0.02150 -0.00050 -0.02199 0.16266 D13 -2.97712 -0.00005 -0.02179 -0.00030 -0.02209 -2.99921 D14 -1.89345 0.00002 -0.02270 -0.00052 -0.02322 -1.91667 D15 1.22796 -0.00007 -0.02299 -0.00033 -0.02332 1.20464 D16 3.09951 -0.00000 -0.00017 -0.00028 -0.00044 3.09907 D17 -1.13305 -0.00002 -0.00046 -0.00028 -0.00074 -1.13379 D18 -1.00417 -0.00000 -0.00030 -0.00029 -0.00060 -1.00476 D19 1.04646 -0.00002 -0.00059 -0.00030 -0.00089 1.04556 D20 1.05301 0.00003 0.00039 -0.00021 0.00018 1.05319 D21 3.10364 0.00001 0.00009 -0.00021 -0.00012 3.10352 D22 -2.80866 0.00000 -0.00033 -0.00026 -0.00059 -2.80925 D23 -0.70791 0.00001 -0.00060 -0.00018 -0.00078 -0.70869 D24 1.35853 0.00001 -0.00016 -0.00024 -0.00040 1.35812 D25 3.11457 -0.00007 0.00019 0.00022 0.00042 3.11499 D26 -0.00735 0.00001 0.00050 0.00003 0.00053 -0.00682 D27 1.48692 0.00000 0.00093 -0.00019 0.00074 1.48766 D28 -2.80994 0.00002 0.00056 0.00082 0.00139 -2.80855 D29 -0.70915 0.00001 0.00027 0.00087 0.00114 -0.70801 D30 1.35727 0.00002 0.00072 0.00082 0.00154 1.35881 D31 3.05916 -0.00005 -0.00070 0.00005 -0.00065 3.05851 D32 -0.96303 0.00005 0.00049 0.00010 0.00059 -0.96243 D33 1.08061 0.00000 0.00073 0.00002 0.00075 1.08135 D34 0.95730 -0.00006 -0.00075 0.00006 -0.00070 0.95660 D35 -3.06488 0.00004 0.00044 0.00010 0.00054 -3.06434 D36 -1.02125 -0.00001 0.00067 0.00002 0.00070 -1.02056 D37 -1.12493 -0.00005 -0.00105 0.00008 -0.00098 -1.12590 D38 1.13607 0.00005 0.00014 0.00012 0.00027 1.13634 D39 -3.10348 0.00000 0.00037 0.00005 0.00042 -3.10306 D40 2.38297 0.00006 -0.02113 -0.00045 -0.02158 2.36139 D41 -0.77872 -0.00003 -0.02154 -0.00034 -0.02188 -0.80060 D42 0.18495 0.00003 -0.02148 -0.00046 -0.02193 0.16302 D43 -2.97673 -0.00006 -0.02188 -0.00034 -0.02223 -2.99896 D44 -1.89315 0.00002 -0.02266 -0.00047 -0.02313 -1.91628 D45 1.22835 -0.00007 -0.02307 -0.00036 -0.02342 1.20492 D46 3.09946 0.00000 -0.00015 -0.00022 -0.00036 3.09910 D47 -1.13310 -0.00002 -0.00044 -0.00023 -0.00066 -1.13376 D48 -1.00420 -0.00000 -0.00027 -0.00024 -0.00051 -1.00472 D49 1.04642 -0.00002 -0.00056 -0.00025 -0.00081 1.04561 D50 1.05298 0.00002 0.00040 -0.00017 0.00024 1.05322 D51 3.10361 0.00001 0.00011 -0.00017 -0.00006 3.10355 D52 3.11460 -0.00007 0.00013 0.00018 0.00031 3.11491 D53 -0.00741 0.00002 0.00055 0.00007 0.00062 -0.00679 Item Value Threshold Converged? Maximum Force 0.000124 0.002500 YES RMS Force 0.000041 0.001667 YES Maximum Displacement 0.042312 0.010000 NO RMS Displacement 0.010243 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534779 0.000000 3 C 1.538733 2.493509 0.000000 4 N 1.455269 2.459031 2.553784 0.000000 5 S 2.769843 1.850579 4.148575 3.046148 0.000000 6 O 2.410693 3.571842 1.356290 2.729909 5.098145 7 O 2.441039 2.909075 1.210892 3.684985 4.663469 8 S 4.433831 3.062759 5.500859 5.013907 2.088278 9 C 4.874284 3.761251 5.806406 5.754823 3.062733 10 C 6.095352 4.873768 6.806106 7.087680 4.433653 11 C 6.806368 5.806020 7.389570 7.917053 5.500709 12 N 7.087696 5.754347 7.916725 7.908714 5.013952 13 O 8.129120 7.084649 8.740477 9.194702 6.634553 14 O 6.471924 5.692908 6.918202 7.677909 5.624923 15 H 1.098883 2.141193 2.111793 2.069719 2.931361 16 H 2.161273 1.091140 2.675930 3.395494 2.445430 17 H 2.178146 1.095830 2.774053 2.767055 2.439449 18 H 2.047129 3.352595 2.773692 1.017283 3.951202 19 H 2.046333 2.708979 2.788356 1.018749 3.433796 20 H 3.236051 4.263161 1.875363 3.701203 5.911914 21 H 4.197568 3.277228 4.998077 5.249191 3.010909 22 H 5.357541 4.418157 6.437540 6.089111 3.365221 23 H 5.920006 4.629641 6.429560 7.003433 4.569937 24 H 7.907460 6.548887 8.624315 8.791028 5.953901 25 H 7.488788 6.242065 8.440634 8.223671 5.256243 26 H 8.590725 7.661562 9.125779 9.709564 7.298629 6 7 8 9 10 6 O 0.000000 7 O 2.253140 0.000000 8 S 6.634457 5.625244 0.000000 9 C 7.085013 5.693212 1.850576 0.000000 10 C 8.128756 6.471579 2.769831 1.534776 0.000000 11 C 8.740524 6.917975 4.148574 2.493515 1.538732 12 N 9.194191 7.677511 3.046082 2.459040 1.455272 13 O 10.091228 8.259324 5.098188 3.571975 2.410682 14 O 8.259700 6.368650 4.663460 2.908999 2.441045 15 H 3.017198 2.773439 4.570402 4.630593 5.920580 16 H 3.958301 2.617093 3.011245 3.277282 4.197089 17 H 3.632887 3.186222 3.364826 4.417716 5.356448 18 H 2.575545 3.956813 5.953939 6.549559 7.907667 19 H 2.728674 3.909378 5.255979 6.242244 7.488369 20 H 0.976390 2.277512 7.298547 7.661870 8.590253 21 H 6.308857 4.807510 2.445432 1.091141 2.161264 22 H 7.669451 6.434399 2.439447 1.095830 2.178151 23 H 7.748838 5.973980 2.931404 2.141196 1.098885 24 H 9.916727 8.280743 3.951161 3.352599 2.047127 25 H 9.706568 8.280291 3.433672 2.708979 2.046337 26 H 10.475439 8.582629 5.911964 4.263285 3.236043 11 12 13 14 15 11 C 0.000000 12 N 2.553778 0.000000 13 O 1.356290 2.729916 0.000000 14 O 1.210891 3.684972 2.253138 0.000000 15 H 6.430420 7.004077 7.749911 5.974820 0.000000 16 H 4.997615 5.248783 6.308357 4.807120 2.453320 17 H 6.436622 6.087937 7.668420 6.433718 3.062166 18 H 8.624936 8.791253 9.917584 8.281436 2.367091 19 H 8.440551 8.223197 9.706567 8.280365 2.930530 20 H 9.125699 9.708908 10.475232 8.582937 3.766843 21 H 2.675976 3.395495 3.958444 2.617084 3.844393 22 H 2.774020 2.767124 3.633134 3.185993 4.964493 23 H 2.111793 2.069712 3.017027 2.773547 5.886939 24 H 2.773660 1.017283 2.575388 3.956821 7.847097 25 H 2.788368 1.018749 2.728868 3.909318 7.303710 26 H 1.875365 3.701205 0.976390 2.277512 8.124193 16 17 18 19 20 16 H 0.000000 17 H 1.771910 0.000000 18 H 4.178283 3.703109 0.000000 19 H 3.707317 2.594890 1.630779 0.000000 20 H 4.470659 4.261193 3.525743 3.648650 0.000000 21 H 2.630037 4.084323 5.962145 5.815793 6.834819 22 H 4.084672 5.164149 6.818265 6.671266 8.309868 23 H 3.843541 4.962960 7.846624 7.302667 8.123018 24 H 5.961543 6.816843 9.679690 9.070403 10.368690 25 H 5.815609 6.670404 9.071150 8.609973 10.277173 26 H 6.834336 8.308928 10.369728 10.277325 10.814303 21 22 23 24 25 21 H 0.000000 22 H 1.771909 0.000000 23 H 2.453280 3.062173 0.000000 24 H 4.178273 3.703157 2.367086 0.000000 25 H 3.707337 2.594958 2.930527 1.630781 0.000000 26 H 4.470813 4.261402 3.766699 3.525606 3.648806 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.014606 0.117585 -0.448568 2 6 0 1.835529 -0.362551 0.408631 3 6 0 3.685139 1.303677 0.266462 4 7 0 3.868918 -1.001148 -0.817890 5 16 0 0.920780 -1.695146 -0.492517 6 8 0 5.038356 1.212522 0.270450 7 8 0 3.092280 2.237541 0.759083 8 16 0 -0.920773 -1.695337 0.492158 9 6 0 -1.835773 -0.362939 -0.409019 10 6 0 -3.014359 0.117661 0.448592 11 6 0 -3.685180 1.303502 -0.266585 12 7 0 -3.868577 -1.000835 0.818856 13 8 0 -5.038422 1.212674 -0.269394 14 8 0 -3.092509 2.236983 -0.760156 15 1 0 2.602203 0.537360 -1.376607 16 1 0 1.164460 0.473869 0.610261 17 1 0 2.189657 -0.756922 1.367751 18 1 0 4.627296 -0.687514 -1.419024 19 1 0 4.304920 -1.402857 0.010591 20 1 0 5.358795 2.017265 0.721055 21 1 0 -1.164694 0.473325 -0.611268 22 1 0 -2.190416 -0.757598 -1.367829 23 1 0 -2.601439 0.537798 1.376240 24 1 0 -4.626624 -0.686859 1.420228 25 1 0 -4.305030 -1.402888 -0.009221 26 1 0 -5.359044 2.017262 -0.720144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9063441 0.2054595 0.1767499 242 basis functions, 488 primitive gaussians, 242 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1119.7972542721 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -1442.64560341 A.U. after 15 cycles Convg = 0.6040D-08 -V/T = 2.0058 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000016552 RMS 0.000005888 Step number 31 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 7.77D-02 DXMaxT set to 2.33D-01 Eigenvalues --- 0.00022 0.00230 0.00239 0.00329 0.00479 Eigenvalues --- 0.00601 0.00732 0.01364 0.01740 0.02431 Eigenvalues --- 0.03038 0.03829 0.03976 0.04075 0.04197 Eigenvalues --- 0.04262 0.04373 0.04915 0.05111 0.05445 Eigenvalues --- 0.05582 0.05677 0.05961 0.06501 0.06683 Eigenvalues --- 0.10804 0.10990 0.13599 0.13927 0.14950 Eigenvalues --- 0.15840 0.16000 0.16001 0.16030 0.16316 Eigenvalues --- 0.17313 0.18617 0.19503 0.19968 0.20931 Eigenvalues --- 0.21430 0.22007 0.23127 0.24999 0.25021 Eigenvalues --- 0.25085 0.25296 0.26349 0.27286 0.27482 Eigenvalues --- 0.28048 0.28614 0.33663 0.34359 0.34389 Eigenvalues --- 0.34478 0.34502 0.34628 0.34825 0.35430 Eigenvalues --- 0.35709 0.37641 0.43783 0.43929 0.43951 Eigenvalues --- 0.43957 0.47490 0.59030 0.76628 0.92227 Eigenvalues --- 0.94348 1.047411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 0.89574 0.53235 -0.14107 -0.24889 -0.02109 DIIS coeff's: -0.03810 0.00391 -0.01345 0.13895 -0.23455 DIIS coeff's: 0.12261 0.00356 Cosine: 0.762 > 0.500 Length: 3.097 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00480723 RMS(Int)= 0.00001797 Iteration 2 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90031 0.00000 0.00023 0.00000 0.00023 2.90054 R2 2.90778 -0.00000 0.00000 0.00002 0.00002 2.90780 R3 2.75006 0.00001 -0.00025 0.00001 -0.00024 2.74982 R4 2.07659 0.00001 -0.00001 -0.00002 -0.00003 2.07656 R5 3.49709 -0.00001 -0.00002 0.00001 -0.00001 3.49707 R6 2.06196 -0.00000 -0.00002 0.00002 -0.00000 2.06196 R7 2.07082 0.00000 0.00003 0.00001 0.00003 2.07085 R8 2.56302 -0.00001 -0.00004 -0.00002 -0.00006 2.56296 R9 2.28825 -0.00000 0.00004 -0.00003 0.00002 2.28827 R10 1.92239 -0.00000 0.00001 -0.00001 -0.00000 1.92238 R11 1.92516 -0.00000 -0.00001 -0.00001 -0.00002 1.92513 R12 3.94627 0.00001 -0.00004 0.00006 0.00003 3.94630 R13 1.84511 0.00002 -0.00003 0.00006 0.00003 1.84514 R14 3.49708 -0.00000 -0.00001 0.00001 -0.00001 3.49707 R15 2.90031 0.00000 0.00023 0.00001 0.00023 2.90054 R16 2.06196 -0.00000 -0.00003 0.00003 -0.00000 2.06196 R17 2.07082 0.00000 0.00003 0.00001 0.00003 2.07085 R18 2.90778 -0.00000 0.00000 0.00002 0.00002 2.90780 R19 2.75006 0.00001 -0.00025 0.00001 -0.00024 2.74983 R20 2.07659 0.00000 -0.00001 -0.00002 -0.00003 2.07656 R21 2.56302 -0.00000 -0.00004 -0.00002 -0.00006 2.56296 R22 2.28825 -0.00000 0.00004 -0.00003 0.00002 2.28827 R23 1.92239 -0.00000 0.00001 -0.00001 -0.00000 1.92238 R24 1.92516 -0.00000 -0.00001 -0.00001 -0.00002 1.92514 R25 1.84511 0.00002 -0.00003 0.00006 0.00003 1.84514 A1 1.89271 -0.00001 -0.00044 -0.00003 -0.00047 1.89224 A2 1.93076 -0.00000 0.00001 -0.00002 -0.00000 1.93076 A3 1.87850 0.00000 -0.00032 0.00003 -0.00029 1.87821 A4 2.04281 0.00001 0.00061 0.00003 0.00064 2.04345 A5 1.83540 -0.00000 -0.00019 0.00003 -0.00017 1.83523 A6 1.87512 -0.00001 0.00027 -0.00004 0.00023 1.87535 A7 1.91033 -0.00001 0.00003 -0.00002 0.00001 1.91034 A8 1.91334 0.00000 -0.00020 0.00005 -0.00015 1.91319 A9 1.93174 0.00000 -0.00002 0.00003 0.00001 1.93175 A10 1.91556 0.00000 0.00009 -0.00001 0.00008 1.91564 A11 1.90371 0.00000 -0.00011 -0.00000 -0.00011 1.90359 A12 1.88902 -0.00000 0.00021 -0.00005 0.00016 1.88918 A13 1.96529 -0.00001 0.00049 -0.00005 0.00044 1.96573 A14 2.17750 0.00002 -0.00051 0.00001 -0.00049 2.17702 A15 2.14020 -0.00001 0.00001 0.00004 0.00005 2.14026 A16 1.92901 -0.00000 0.00015 -0.00007 0.00008 1.92908 A17 1.92622 -0.00000 0.00009 -0.00005 0.00004 1.92626 A18 1.85779 0.00000 -0.00015 0.00000 -0.00015 1.85764 A19 1.77865 -0.00001 -0.00008 0.00005 -0.00003 1.77862 A20 1.84773 -0.00001 -0.00012 -0.00001 -0.00013 1.84760 A21 1.77863 0.00001 -0.00005 0.00004 -0.00001 1.77862 A22 1.91032 -0.00001 0.00004 -0.00002 0.00002 1.91033 A23 1.91557 -0.00000 0.00008 -0.00001 0.00007 1.91564 A24 1.90371 0.00000 -0.00011 -0.00000 -0.00011 1.90360 A25 1.91333 0.00001 -0.00018 0.00005 -0.00013 1.91320 A26 1.93175 -0.00000 -0.00004 0.00004 -0.00000 1.93175 A27 1.88902 -0.00001 0.00021 -0.00006 0.00016 1.88918 A28 1.89272 -0.00000 -0.00043 -0.00004 -0.00046 1.89226 A29 1.93077 -0.00001 -0.00001 -0.00002 -0.00001 1.93076 A30 1.87851 0.00000 -0.00032 0.00003 -0.00030 1.87821 A31 2.04280 0.00001 0.00062 0.00003 0.00064 2.04344 A32 1.83540 -0.00000 -0.00020 0.00004 -0.00017 1.83523 A33 1.87511 -0.00000 0.00027 -0.00003 0.00024 1.87534 A34 1.96528 -0.00001 0.00049 -0.00005 0.00044 1.96572 A35 2.17752 0.00002 -0.00051 0.00001 -0.00049 2.17702 A36 2.14020 -0.00001 0.00001 0.00004 0.00005 2.14026 A37 1.92900 -0.00000 0.00016 -0.00007 0.00008 1.92908 A38 1.92622 -0.00000 0.00008 -0.00004 0.00004 1.92626 A39 1.85779 0.00000 -0.00015 0.00000 -0.00015 1.85764 A40 1.84773 -0.00001 -0.00011 -0.00002 -0.00014 1.84760 D1 3.05841 -0.00001 -0.00034 0.00003 -0.00031 3.05811 D2 0.95650 -0.00001 -0.00034 0.00002 -0.00032 0.95618 D3 -1.12601 -0.00000 -0.00046 0.00003 -0.00043 -1.12644 D4 -0.96254 0.00000 0.00013 0.00004 0.00017 -0.96237 D5 -3.06445 0.00000 0.00013 0.00002 0.00015 -3.06430 D6 1.13623 0.00001 0.00001 0.00004 0.00004 1.13627 D7 1.08126 -0.00000 0.00028 -0.00001 0.00027 1.08153 D8 -1.02065 -0.00000 0.00028 -0.00002 0.00025 -1.02040 D9 -3.10316 0.00000 0.00015 -0.00001 0.00015 -3.10301 D10 2.36100 0.00000 -0.00975 -0.00043 -0.01019 2.35082 D11 -0.80087 -0.00001 -0.00982 -0.00037 -0.01019 -0.81106 D12 0.16266 0.00000 -0.00988 -0.00040 -0.01028 0.15238 D13 -2.99921 -0.00001 -0.00994 -0.00034 -0.01027 -3.00949 D14 -1.91667 0.00000 -0.01043 -0.00040 -0.01082 -1.92749 D15 1.20464 -0.00001 -0.01049 -0.00033 -0.01082 1.19382 D16 3.09907 -0.00000 -0.00030 -0.00025 -0.00055 3.09852 D17 -1.13379 -0.00000 -0.00034 -0.00032 -0.00066 -1.13445 D18 -1.00476 -0.00000 -0.00039 -0.00029 -0.00068 -1.00544 D19 1.04556 -0.00000 -0.00044 -0.00035 -0.00079 1.04477 D20 1.05319 -0.00000 -0.00008 -0.00025 -0.00033 1.05286 D21 3.10352 -0.00000 -0.00013 -0.00032 -0.00044 3.10308 D22 -2.80925 0.00000 0.00032 0.00010 0.00043 -2.80882 D23 -0.70869 0.00000 0.00015 0.00015 0.00031 -0.70839 D24 1.35812 0.00000 0.00040 0.00008 0.00048 1.35860 D25 3.11499 -0.00001 0.00022 0.00004 0.00026 3.11525 D26 -0.00682 0.00000 0.00028 -0.00002 0.00027 -0.00655 D27 1.48766 -0.00001 0.00024 0.00009 0.00033 1.48799 D28 -2.80855 -0.00000 -0.00036 0.00020 -0.00016 -2.80871 D29 -0.70801 0.00000 -0.00051 0.00025 -0.00026 -0.70827 D30 1.35881 -0.00000 -0.00027 0.00017 -0.00009 1.35872 D31 3.05851 -0.00001 -0.00041 -0.00001 -0.00042 3.05809 D32 -0.96243 0.00000 0.00007 -0.00002 0.00005 -0.96238 D33 1.08135 -0.00000 0.00020 -0.00005 0.00015 1.08151 D34 0.95660 -0.00001 -0.00042 -0.00002 -0.00044 0.95616 D35 -3.06434 0.00000 0.00006 -0.00002 0.00003 -3.06431 D36 -1.02056 -0.00000 0.00019 -0.00006 0.00013 -1.02042 D37 -1.12590 -0.00000 -0.00054 -0.00000 -0.00055 -1.12645 D38 1.13634 0.00001 -0.00007 -0.00001 -0.00008 1.13626 D39 -3.10306 -0.00000 0.00007 -0.00004 0.00003 -3.10304 D40 2.36139 -0.00000 -0.00981 -0.00042 -0.01023 2.35116 D41 -0.80060 -0.00001 -0.00980 -0.00034 -0.01015 -0.81074 D42 0.16302 0.00000 -0.00993 -0.00038 -0.01031 0.15272 D43 -2.99896 -0.00001 -0.00992 -0.00031 -0.01023 -3.00919 D44 -1.91628 -0.00000 -0.01048 -0.00038 -0.01086 -1.92714 D45 1.20492 -0.00001 -0.01047 -0.00031 -0.01078 1.19414 D46 3.09910 -0.00000 -0.00034 -0.00024 -0.00058 3.09852 D47 -1.13376 -0.00000 -0.00038 -0.00031 -0.00069 -1.13445 D48 -1.00472 -0.00000 -0.00042 -0.00028 -0.00071 -1.00542 D49 1.04561 -0.00000 -0.00047 -0.00035 -0.00082 1.04479 D50 1.05322 -0.00000 -0.00011 -0.00024 -0.00035 1.05287 D51 3.10355 -0.00000 -0.00016 -0.00031 -0.00046 3.10308 D52 3.11491 -0.00001 0.00025 0.00005 0.00030 3.11521 D53 -0.00679 0.00000 0.00025 -0.00002 0.00023 -0.00656 Item Value Threshold Converged? Maximum Force 0.000017 0.002500 YES RMS Force 0.000006 0.001667 YES Maximum Displacement 0.020654 0.010000 NO RMS Displacement 0.004808 0.006667 YES Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5387 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4553 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,5) 1.8506 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0911 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,6) 1.3563 -DE/DX = 0.0 ! ! R9 R(3,7) 1.2109 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0173 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0187 -DE/DX = 0.0 ! ! R12 R(5,8) 2.0883 -DE/DX = 0.0 ! ! R13 R(6,20) 0.9764 -DE/DX = 0.0 ! ! R14 R(8,9) 1.8506 -DE/DX = 0.0 ! ! R15 R(9,10) 1.5348 -DE/DX = 0.0 ! ! R16 R(9,21) 1.0911 -DE/DX = 0.0 ! ! R17 R(9,22) 1.0958 -DE/DX = 0.0 ! ! R18 R(10,11) 1.5387 -DE/DX = 0.0 ! ! R19 R(10,12) 1.4553 -DE/DX = 0.0 ! ! R20 R(10,23) 1.0989 -DE/DX = 0.0 ! ! R21 R(11,13) 1.3563 -DE/DX = 0.0 ! ! R22 R(11,14) 1.2109 -DE/DX = 0.0 ! ! R23 R(12,24) 1.0173 -DE/DX = 0.0 ! ! R24 R(12,25) 1.0187 -DE/DX = 0.0 ! ! R25 R(13,26) 0.9764 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4442 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.6245 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.6303 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.0444 -DE/DX = 0.0 ! ! A5 A(3,1,15) 105.1607 -DE/DX = 0.0 ! ! A6 A(4,1,15) 107.4366 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.4536 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.626 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.6807 -DE/DX = 0.0 ! ! A10 A(5,2,16) 109.7534 -DE/DX = 0.0 ! ! A11 A(5,2,17) 109.0743 -DE/DX = 0.0 ! ! A12 A(16,2,17) 108.2331 -DE/DX = 0.0 ! ! A13 A(1,3,6) 112.6029 -DE/DX = 0.0 ! ! A14 A(1,3,7) 124.7618 -DE/DX = 0.0 ! ! A15 A(6,3,7) 122.6247 -DE/DX = 0.0 ! ! A16 A(1,4,18) 110.5239 -DE/DX = 0.0 ! ! A17 A(1,4,19) 110.3643 -DE/DX = 0.0 ! ! A18 A(18,4,19) 106.4436 -DE/DX = 0.0 ! ! A19 A(2,5,8) 101.909 -DE/DX = 0.0 ! ! A20 A(3,6,20) 105.8671 -DE/DX = 0.0 ! ! A21 A(5,8,9) 101.9079 -DE/DX = 0.0 ! ! A22 A(8,9,10) 109.4532 -DE/DX = 0.0 ! ! A23 A(8,9,21) 109.7538 -DE/DX = 0.0 ! ! A24 A(8,9,22) 109.0744 -DE/DX = 0.0 ! ! A25 A(10,9,21) 109.6255 -DE/DX = 0.0 ! ! A26 A(10,9,22) 110.6814 -DE/DX = 0.0 ! ! A27 A(21,9,22) 108.233 -DE/DX = 0.0 ! ! A28 A(9,10,11) 108.4448 -DE/DX = 0.0 ! ! A29 A(9,10,12) 110.6252 -DE/DX = 0.0 ! ! A30 A(9,10,23) 107.6305 -DE/DX = 0.0 ! ! A31 A(11,10,12) 117.0438 -DE/DX = 0.0 ! ! A32 A(11,10,23) 105.1606 -DE/DX = 0.0 ! ! A33 A(12,10,23) 107.4357 -DE/DX = 0.0 ! ! A34 A(10,11,13) 112.6021 -DE/DX = 0.0 ! ! A35 A(10,11,14) 124.7626 -DE/DX = 0.0 ! ! A36 A(13,11,14) 122.6246 -DE/DX = 0.0 ! ! A37 A(10,12,24) 110.5235 -DE/DX = 0.0 ! ! A38 A(10,12,25) 110.3644 -DE/DX = 0.0 ! ! A39 A(24,12,25) 106.4437 -DE/DX = 0.0 ! ! A40 A(11,13,26) 105.8672 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 175.2342 -DE/DX = 0.0 ! ! D2 D(3,1,2,16) 54.8035 -DE/DX = 0.0 ! ! D3 D(3,1,2,17) -64.5154 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -55.1493 -DE/DX = 0.0 ! ! D5 D(4,1,2,16) -175.58 -DE/DX = 0.0 ! ! D6 D(4,1,2,17) 65.1011 -DE/DX = 0.0 ! ! D7 D(15,1,2,5) 61.9516 -DE/DX = 0.0 ! ! D8 D(15,1,2,16) -58.4791 -DE/DX = 0.0 ! ! D9 D(15,1,2,17) -177.798 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) 135.2755 -DE/DX = 0.0 ! ! D11 D(2,1,3,7) -45.8865 -DE/DX = 0.0 ! ! D12 D(4,1,3,6) 9.3197 -DE/DX = 0.0 ! ! D13 D(4,1,3,7) -171.8423 -DE/DX = 0.0 ! ! D14 D(15,1,3,6) -109.817 -DE/DX = 0.0 ! ! D15 D(15,1,3,7) 69.021 -DE/DX = 0.0 ! ! D16 D(2,1,4,18) 177.5635 -DE/DX = 0.0 ! ! D17 D(2,1,4,19) -64.9613 -DE/DX = 0.0 ! ! D18 D(3,1,4,18) -57.5688 -DE/DX = 0.0 ! ! D19 D(3,1,4,19) 59.9064 -DE/DX = 0.0 ! ! D20 D(15,1,4,18) 60.3434 -DE/DX = 0.0 ! ! D21 D(15,1,4,19) 177.8186 -DE/DX = 0.0 ! ! D22 D(1,2,5,8) -160.9581 -DE/DX = 0.0 ! ! D23 D(16,2,5,8) -40.6051 -DE/DX = 0.0 ! ! D24 D(17,2,5,8) 77.8148 -DE/DX = 0.0 ! ! D25 D(1,3,6,20) 178.4758 -DE/DX = 0.0 ! ! D26 D(7,3,6,20) -0.3907 -DE/DX = 0.0 ! ! D27 D(2,5,8,9) 85.2366 -DE/DX = 0.0 ! ! D28 D(5,8,9,10) -160.9182 -DE/DX = 0.0 ! ! D29 D(5,8,9,21) -40.5659 -DE/DX = 0.0 ! ! D30 D(5,8,9,22) 77.8541 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) 175.2399 -DE/DX = 0.0 ! ! D32 D(8,9,10,12) -55.1434 -DE/DX = 0.0 ! ! D33 D(8,9,10,23) 61.957 -DE/DX = 0.0 ! ! D34 D(21,9,10,11) 54.8093 -DE/DX = 0.0 ! ! D35 D(21,9,10,12) -175.574 -DE/DX = 0.0 ! ! D36 D(21,9,10,23) -58.4736 -DE/DX = 0.0 ! ! D37 D(22,9,10,11) -64.5095 -DE/DX = 0.0 ! ! D38 D(22,9,10,12) 65.1073 -DE/DX = 0.0 ! ! D39 D(22,9,10,23) -177.7924 -DE/DX = 0.0 ! ! D40 D(9,10,11,13) 135.2974 -DE/DX = 0.0 ! ! D41 D(9,10,11,14) -45.8709 -DE/DX = 0.0 ! ! D42 D(12,10,11,13) 9.3406 -DE/DX = 0.0 ! ! D43 D(12,10,11,14) -171.8277 -DE/DX = 0.0 ! ! D44 D(23,10,11,13) -109.7946 -DE/DX = 0.0 ! ! D45 D(23,10,11,14) 69.0371 -DE/DX = 0.0 ! ! D46 D(9,10,12,24) 177.5652 -DE/DX = 0.0 ! ! D47 D(9,10,12,25) -64.9595 -DE/DX = 0.0 ! ! D48 D(11,10,12,24) -57.5661 -DE/DX = 0.0 ! ! D49 D(11,10,12,25) 59.9091 -DE/DX = 0.0 ! ! D50 D(23,10,12,24) 60.3449 -DE/DX = 0.0 ! ! D51 D(23,10,12,25) 177.8202 -DE/DX = 0.0 ! ! D52 D(10,11,13,26) 178.4714 -DE/DX = 0.0 ! ! D53 D(14,11,13,26) -0.389 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534779 0.000000 3 C 1.538733 2.493509 0.000000 4 N 1.455269 2.459031 2.553784 0.000000 5 S 2.769843 1.850579 4.148575 3.046148 0.000000 6 O 2.410693 3.571842 1.356290 2.729909 5.098145 7 O 2.441039 2.909075 1.210892 3.684985 4.663469 8 S 4.433831 3.062759 5.500859 5.013907 2.088278 9 C 4.874284 3.761251 5.806406 5.754823 3.062733 10 C 6.095352 4.873768 6.806106 7.087680 4.433653 11 C 6.806368 5.806020 7.389570 7.917053 5.500709 12 N 7.087696 5.754347 7.916725 7.908714 5.013952 13 O 8.129120 7.084649 8.740477 9.194702 6.634553 14 O 6.471924 5.692908 6.918202 7.677909 5.624923 15 H 1.098883 2.141193 2.111793 2.069719 2.931361 16 H 2.161273 1.091140 2.675930 3.395494 2.445430 17 H 2.178146 1.095830 2.774053 2.767055 2.439449 18 H 2.047129 3.352595 2.773692 1.017283 3.951202 19 H 2.046333 2.708979 2.788356 1.018749 3.433796 20 H 3.236051 4.263161 1.875363 3.701203 5.911914 21 H 4.197568 3.277228 4.998077 5.249191 3.010909 22 H 5.357541 4.418157 6.437540 6.089111 3.365221 23 H 5.920006 4.629641 6.429560 7.003433 4.569937 24 H 7.907460 6.548887 8.624315 8.791028 5.953901 25 H 7.488788 6.242065 8.440634 8.223671 5.256243 26 H 8.590725 7.661562 9.125779 9.709564 7.298629 6 7 8 9 10 6 O 0.000000 7 O 2.253140 0.000000 8 S 6.634457 5.625244 0.000000 9 C 7.085013 5.693212 1.850576 0.000000 10 C 8.128756 6.471579 2.769831 1.534776 0.000000 11 C 8.740524 6.917975 4.148574 2.493515 1.538732 12 N 9.194191 7.677511 3.046082 2.459040 1.455272 13 O 10.091228 8.259324 5.098188 3.571975 2.410682 14 O 8.259700 6.368650 4.663460 2.908999 2.441045 15 H 3.017198 2.773439 4.570402 4.630593 5.920580 16 H 3.958301 2.617093 3.011245 3.277282 4.197089 17 H 3.632887 3.186222 3.364826 4.417716 5.356448 18 H 2.575545 3.956813 5.953939 6.549559 7.907667 19 H 2.728674 3.909378 5.255979 6.242244 7.488369 20 H 0.976390 2.277512 7.298547 7.661870 8.590253 21 H 6.308857 4.807510 2.445432 1.091141 2.161264 22 H 7.669451 6.434399 2.439447 1.095830 2.178151 23 H 7.748838 5.973980 2.931404 2.141196 1.098885 24 H 9.916727 8.280743 3.951161 3.352599 2.047127 25 H 9.706568 8.280291 3.433672 2.708979 2.046337 26 H 10.475439 8.582629 5.911964 4.263285 3.236043 11 12 13 14 15 11 C 0.000000 12 N 2.553778 0.000000 13 O 1.356290 2.729916 0.000000 14 O 1.210891 3.684972 2.253138 0.000000 15 H 6.430420 7.004077 7.749911 5.974820 0.000000 16 H 4.997615 5.248783 6.308357 4.807120 2.453320 17 H 6.436622 6.087937 7.668420 6.433718 3.062166 18 H 8.624936 8.791253 9.917584 8.281436 2.367091 19 H 8.440551 8.223197 9.706567 8.280365 2.930530 20 H 9.125699 9.708908 10.475232 8.582937 3.766843 21 H 2.675976 3.395495 3.958444 2.617084 3.844393 22 H 2.774020 2.767124 3.633134 3.185993 4.964493 23 H 2.111793 2.069712 3.017027 2.773547 5.886939 24 H 2.773660 1.017283 2.575388 3.956821 7.847097 25 H 2.788368 1.018749 2.728868 3.909318 7.303710 26 H 1.875365 3.701205 0.976390 2.277512 8.124193 16 17 18 19 20 16 H 0.000000 17 H 1.771910 0.000000 18 H 4.178283 3.703109 0.000000 19 H 3.707317 2.594890 1.630779 0.000000 20 H 4.470659 4.261193 3.525743 3.648650 0.000000 21 H 2.630037 4.084323 5.962145 5.815793 6.834819 22 H 4.084672 5.164149 6.818265 6.671266 8.309868 23 H 3.843541 4.962960 7.846624 7.302667 8.123018 24 H 5.961543 6.816843 9.679690 9.070403 10.368690 25 H 5.815609 6.670404 9.071150 8.609973 10.277173 26 H 6.834336 8.308928 10.369728 10.277325 10.814303 21 22 23 24 25 21 H 0.000000 22 H 1.771909 0.000000 23 H 2.453280 3.062173 0.000000 24 H 4.178273 3.703157 2.367086 0.000000 25 H 3.707337 2.594958 2.930527 1.630781 0.000000 26 H 4.470813 4.261402 3.766699 3.525606 3.648806 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.014606 0.117585 -0.448568 2 6 0 1.835529 -0.362551 0.408631 3 6 0 3.685139 1.303677 0.266462 4 7 0 3.868918 -1.001148 -0.817890 5 16 0 0.920780 -1.695146 -0.492517 6 8 0 5.038356 1.212522 0.270450 7 8 0 3.092280 2.237541 0.759083 8 16 0 -0.920773 -1.695337 0.492158 9 6 0 -1.835773 -0.362939 -0.409019 10 6 0 -3.014359 0.117661 0.448592 11 6 0 -3.685180 1.303502 -0.266585 12 7 0 -3.868577 -1.000835 0.818856 13 8 0 -5.038422 1.212674 -0.269394 14 8 0 -3.092509 2.236983 -0.760156 15 1 0 2.602203 0.537360 -1.376607 16 1 0 1.164460 0.473869 0.610261 17 1 0 2.189657 -0.756922 1.367751 18 1 0 4.627296 -0.687514 -1.419024 19 1 0 4.304920 -1.402857 0.010591 20 1 0 5.358795 2.017265 0.721055 21 1 0 -1.164694 0.473325 -0.611268 22 1 0 -2.190416 -0.757598 -1.367829 23 1 0 -2.601439 0.537798 1.376240 24 1 0 -4.626624 -0.686859 1.420228 25 1 0 -4.305030 -1.402888 -0.009221 26 1 0 -5.359044 2.017262 -0.720144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9063441 0.2054595 0.1767499 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.88397 -88.88396 -19.21099 -19.21099 -19.14935 Alpha occ. eigenvalues -- -19.14935 -14.33035 -14.33035 -10.32844 -10.32844 Alpha occ. eigenvalues -- -10.24585 -10.24585 -10.22047 -10.22047 -7.94463 Alpha occ. eigenvalues -- -7.94461 -5.91024 -5.91012 -5.90601 -5.90598 Alpha occ. eigenvalues -- -5.89861 -5.89861 -1.11704 -1.11703 -1.02574 Alpha occ. eigenvalues -- -1.02574 -0.90782 -0.90720 -0.81164 -0.77407 Alpha occ. eigenvalues -- -0.73607 -0.69485 -0.65917 -0.61505 -0.59750 Alpha occ. eigenvalues -- -0.58070 -0.51838 -0.51400 -0.51370 -0.50313 Alpha occ. eigenvalues -- -0.49154 -0.49151 -0.45722 -0.45395 -0.44638 Alpha occ. eigenvalues -- -0.44627 -0.42483 -0.41077 -0.40742 -0.39038 Alpha occ. eigenvalues -- -0.38135 -0.37757 -0.37446 -0.34516 -0.32830 Alpha occ. eigenvalues -- -0.32813 -0.31865 -0.30829 -0.29839 -0.25174 Alpha occ. eigenvalues -- -0.24511 -0.23004 -0.22816 Alpha virt. eigenvalues -- -0.01384 -0.00376 -0.00367 0.05304 0.05502 Alpha virt. eigenvalues -- 0.05584 0.06271 0.08888 0.09691 0.11124 Alpha virt. eigenvalues -- 0.11692 0.12059 0.15257 0.16299 0.16422 Alpha virt. eigenvalues -- 0.16947 0.19532 0.20509 0.21565 0.22207 Alpha virt. eigenvalues -- 0.22773 0.23124 0.23127 0.30104 0.30909 Alpha virt. eigenvalues -- 0.34976 0.35646 0.35976 0.38730 0.40330 Alpha virt. eigenvalues -- 0.40552 0.40916 0.41022 0.45173 0.48288 Alpha virt. eigenvalues -- 0.50658 0.52542 0.53632 0.54038 0.56071 Alpha virt. eigenvalues -- 0.56547 0.56782 0.58416 0.58980 0.62240 Alpha virt. eigenvalues -- 0.64805 0.64916 0.65541 0.65911 0.67516 Alpha virt. eigenvalues -- 0.69498 0.70162 0.70580 0.72447 0.73052 Alpha virt. eigenvalues -- 0.75791 0.77117 0.77487 0.79731 0.80045 Alpha virt. eigenvalues -- 0.81038 0.81063 0.84031 0.84932 0.85867 Alpha virt. eigenvalues -- 0.86279 0.86667 0.87264 0.89080 0.89784 Alpha virt. eigenvalues -- 0.90466 0.90608 0.92003 0.92112 0.92464 Alpha virt. eigenvalues -- 0.93154 0.94354 0.94372 0.95328 0.96544 Alpha virt. eigenvalues -- 0.96757 0.99375 1.00318 1.01199 1.02410 Alpha virt. eigenvalues -- 1.03027 1.06050 1.06132 1.08660 1.09275 Alpha virt. eigenvalues -- 1.11763 1.12393 1.14570 1.16486 1.23757 Alpha virt. eigenvalues -- 1.28509 1.30538 1.34978 1.36564 1.39461 Alpha virt. eigenvalues -- 1.39981 1.42562 1.45502 1.47345 1.48608 Alpha virt. eigenvalues -- 1.55686 1.56024 1.61928 1.62751 1.65965 Alpha virt. eigenvalues -- 1.66124 1.69642 1.69796 1.75290 1.75669 Alpha virt. eigenvalues -- 1.75869 1.77083 1.77159 1.77301 1.83201 Alpha virt. eigenvalues -- 1.83406 1.85052 1.85363 1.91983 1.92225 Alpha virt. eigenvalues -- 1.92758 1.92892 1.97937 1.99103 1.99575 Alpha virt. eigenvalues -- 2.00110 2.06914 2.08104 2.11416 2.11819 Alpha virt. eigenvalues -- 2.13733 2.13779 2.20613 2.21219 2.21617 Alpha virt. eigenvalues -- 2.22420 2.29207 2.29662 2.35944 2.37110 Alpha virt. eigenvalues -- 2.37629 2.37688 2.47676 2.48077 2.54510 Alpha virt. eigenvalues -- 2.54839 2.58176 2.59148 2.63259 2.63510 Alpha virt. eigenvalues -- 2.67247 2.67517 2.72652 2.72904 2.88299 Alpha virt. eigenvalues -- 2.88637 2.97849 2.98083 3.08890 3.09046 Alpha virt. eigenvalues -- 3.73623 3.74647 3.84780 3.89765 3.90253 Alpha virt. eigenvalues -- 3.96185 4.14870 4.15570 4.20390 4.21702 Alpha virt. eigenvalues -- 4.30021 4.33505 4.59969 4.60539 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.078941 2 C -0.422239 3 C 0.566366 4 N -0.687783 5 S 0.034205 6 O -0.570479 7 O -0.455111 8 S 0.034227 9 C -0.422257 10 C -0.078930 11 C 0.566374 12 N -0.687792 13 O -0.570484 14 O -0.455109 15 H 0.192314 16 H 0.207456 17 H 0.177013 18 H 0.315910 19 H 0.308158 20 H 0.413114 21 H 0.207473 22 H 0.177013 23 H 0.192315 24 H 0.315918 25 H 0.308156 26 H 0.413114 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.113374 2 C -0.037771 3 C 0.566366 4 N -0.063714 5 S 0.034205 6 O -0.157365 7 O -0.455111 8 S 0.034227 9 C -0.037772 10 C 0.113385 11 C 0.566374 12 N -0.063719 13 O -0.157370 14 O -0.455109 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5780.2639 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 1.8543 Z= 0.0016 Tot= 1.8543 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H12N2O4S2\MILO\21-Dec-2006\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_cystine_3774\\0,1\C,2.939140466 3,-0.3013800348,0.7573069769\C,1.5143943893,-0.871401827,0.7841286517\ C,3.263911279,0.263241767,2.1513748035\N,3.8698960149,-1.2736151218,0. 2038980363\S,1.0413287814,-1.4284405742,-0.9160359508\O,4.5003677631,- 0.0906456469,2.5820261638\O,2.5225959162,0.9661998989,2.8014207997\S,- 1.0410014893,-1.5074599723,-0.7798004621\C,-1.5144238726,0.2433743886, -1.147333005\C,-2.9389361149,0.5050355973,-0.6395576859\C,-3.264033759 4,1.9945665766,-0.8476561855\N,-3.8698703758,-0.4605561525,-1.20418983 26\O,-4.5009800204,2.1903271645,-1.3683900343\O,-2.5226045347,2.909149 2532,-0.5646756589\H,2.9364358324,0.5699981254,0.0878026005\H,0.818995 7419,-0.1038972437,1.1275590824\H,1.4512347961,-1.723239155,1.47058947 37\H,4.8063848479,-0.8800328439,0.1496090102\H,3.9343794747,-2.0885592 185,0.8118106061\H,4.6115989545,0.3353877976,3.4534964304\H,-0.8188522 329,0.924648747,-0.6547543963\H,-1.4518199851,0.4118965327,-2.22831643 72\H,-2.9356443846,0.3610728988,0.4498518612\H,-4.8061847888,-0.310822 4944,-0.8357335483\H,-3.9348881895,-0.3417427236,-2.2138958095\H,-4.61 24035349,3.1580330786,-1.4352251912\\Version=IA64L-G03RevC.02\State=1- A\HF=-1442.6456034\RMSD=6.040e-09\RMSF=1.011e-05\Dipole=-0.0004095,0.6 315218,0.3652807\PG=C01 [X(C6H12N2O4S2)]\\@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 22 minutes 32.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 01:06:57 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31450.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3004. 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 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------- L_cystine_3774 -------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,2.9391404663,-0.3013800348,0.7573069769 C,0,1.5143943893,-0.871401827,0.7841286517 C,0,3.263911279,0.263241767,2.1513748035 N,0,3.8698960149,-1.2736151218,0.2038980363 S,0,1.0413287814,-1.4284405742,-0.9160359508 O,0,4.5003677631,-0.0906456469,2.5820261638 O,0,2.5225959162,0.9661998989,2.8014207997 S,0,-1.0410014893,-1.5074599723,-0.7798004621 C,0,-1.5144238726,0.2433743886,-1.147333005 C,0,-2.9389361149,0.5050355973,-0.6395576859 C,0,-3.2640337594,1.9945665766,-0.8476561855 N,0,-3.8698703758,-0.4605561525,-1.2041898326 O,0,-4.5009800204,2.1903271645,-1.3683900343 O,0,-2.5226045347,2.9091492532,-0.5646756589 H,0,2.9364358324,0.5699981254,0.0878026005 H,0,0.8189957419,-0.1038972437,1.1275590824 H,0,1.4512347961,-1.723239155,1.4705894737 H,0,4.8063848479,-0.8800328439,0.1496090102 H,0,3.9343794747,-2.0885592185,0.8118106061 H,0,4.6115989545,0.3353877976,3.4534964304 H,0,-0.8188522329,0.924648747,-0.6547543963 H,0,-1.4518199851,0.4118965327,-2.2283164372 H,0,-2.9356443846,0.3610728988,0.4498518612 H,0,-4.8061847888,-0.3108224944,-0.8357335483 H,0,-3.9348881895,-0.3417427236,-2.2138958095 H,0,-4.6124035349,3.1580330786,-1.4352251912 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534779 0.000000 3 C 1.538733 2.493509 0.000000 4 N 1.455269 2.459031 2.553784 0.000000 5 S 2.769843 1.850579 4.148575 3.046148 0.000000 6 O 2.410693 3.571842 1.356290 2.729909 5.098145 7 O 2.441039 2.909075 1.210892 3.684985 4.663469 8 S 4.433831 3.062759 5.500859 5.013907 2.088278 9 C 4.874284 3.761251 5.806406 5.754823 3.062733 10 C 6.095352 4.873768 6.806106 7.087680 4.433653 11 C 6.806368 5.806020 7.389570 7.917053 5.500709 12 N 7.087696 5.754347 7.916725 7.908714 5.013952 13 O 8.129120 7.084649 8.740477 9.194702 6.634553 14 O 6.471924 5.692908 6.918202 7.677909 5.624923 15 H 1.098883 2.141193 2.111793 2.069719 2.931361 16 H 2.161273 1.091140 2.675930 3.395494 2.445430 17 H 2.178146 1.095830 2.774053 2.767055 2.439449 18 H 2.047129 3.352595 2.773692 1.017283 3.951202 19 H 2.046333 2.708979 2.788356 1.018749 3.433796 20 H 3.236051 4.263161 1.875363 3.701203 5.911914 21 H 4.197568 3.277228 4.998077 5.249191 3.010909 22 H 5.357541 4.418157 6.437540 6.089111 3.365221 23 H 5.920006 4.629641 6.429560 7.003433 4.569937 24 H 7.907460 6.548887 8.624315 8.791028 5.953901 25 H 7.488788 6.242065 8.440634 8.223671 5.256243 26 H 8.590725 7.661562 9.125779 9.709564 7.298629 6 7 8 9 10 6 O 0.000000 7 O 2.253140 0.000000 8 S 6.634457 5.625244 0.000000 9 C 7.085013 5.693212 1.850576 0.000000 10 C 8.128756 6.471579 2.769831 1.534776 0.000000 11 C 8.740524 6.917975 4.148574 2.493515 1.538732 12 N 9.194191 7.677511 3.046082 2.459040 1.455272 13 O 10.091228 8.259324 5.098188 3.571975 2.410682 14 O 8.259700 6.368650 4.663460 2.908999 2.441045 15 H 3.017198 2.773439 4.570402 4.630593 5.920580 16 H 3.958301 2.617093 3.011245 3.277282 4.197089 17 H 3.632887 3.186222 3.364826 4.417716 5.356448 18 H 2.575545 3.956813 5.953939 6.549559 7.907667 19 H 2.728674 3.909378 5.255979 6.242244 7.488369 20 H 0.976390 2.277512 7.298547 7.661870 8.590253 21 H 6.308857 4.807510 2.445432 1.091141 2.161264 22 H 7.669451 6.434399 2.439447 1.095830 2.178151 23 H 7.748838 5.973980 2.931404 2.141196 1.098885 24 H 9.916727 8.280743 3.951161 3.352599 2.047127 25 H 9.706568 8.280291 3.433672 2.708979 2.046337 26 H 10.475439 8.582629 5.911964 4.263285 3.236043 11 12 13 14 15 11 C 0.000000 12 N 2.553778 0.000000 13 O 1.356290 2.729916 0.000000 14 O 1.210891 3.684972 2.253138 0.000000 15 H 6.430420 7.004077 7.749911 5.974820 0.000000 16 H 4.997615 5.248783 6.308357 4.807120 2.453320 17 H 6.436622 6.087937 7.668420 6.433718 3.062166 18 H 8.624936 8.791253 9.917584 8.281436 2.367091 19 H 8.440551 8.223197 9.706567 8.280365 2.930530 20 H 9.125699 9.708908 10.475232 8.582937 3.766843 21 H 2.675976 3.395495 3.958444 2.617084 3.844393 22 H 2.774020 2.767124 3.633134 3.185993 4.964493 23 H 2.111793 2.069712 3.017027 2.773547 5.886939 24 H 2.773660 1.017283 2.575388 3.956821 7.847097 25 H 2.788368 1.018749 2.728868 3.909318 7.303710 26 H 1.875365 3.701205 0.976390 2.277512 8.124193 16 17 18 19 20 16 H 0.000000 17 H 1.771910 0.000000 18 H 4.178283 3.703109 0.000000 19 H 3.707317 2.594890 1.630779 0.000000 20 H 4.470659 4.261193 3.525743 3.648650 0.000000 21 H 2.630037 4.084323 5.962145 5.815793 6.834819 22 H 4.084672 5.164149 6.818265 6.671266 8.309868 23 H 3.843541 4.962960 7.846624 7.302667 8.123018 24 H 5.961543 6.816843 9.679690 9.070403 10.368690 25 H 5.815609 6.670404 9.071150 8.609973 10.277173 26 H 6.834336 8.308928 10.369728 10.277325 10.814303 21 22 23 24 25 21 H 0.000000 22 H 1.771909 0.000000 23 H 2.453280 3.062173 0.000000 24 H 4.178273 3.703157 2.367086 0.000000 25 H 3.707337 2.594958 2.930527 1.630781 0.000000 26 H 4.470813 4.261402 3.766699 3.525606 3.648806 26 26 H 0.000000 Framework group C1[X(C6H12N2O4S2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.014606 0.117585 -0.448568 2 6 0 1.835529 -0.362551 0.408631 3 6 0 3.685139 1.303677 0.266462 4 7 0 3.868918 -1.001148 -0.817890 5 16 0 0.920780 -1.695146 -0.492517 6 8 0 5.038356 1.212522 0.270450 7 8 0 3.092280 2.237541 0.759083 8 16 0 -0.920773 -1.695337 0.492158 9 6 0 -1.835773 -0.362939 -0.409019 10 6 0 -3.014359 0.117661 0.448592 11 6 0 -3.685180 1.303502 -0.266585 12 7 0 -3.868577 -1.000835 0.818856 13 8 0 -5.038422 1.212674 -0.269394 14 8 0 -3.092509 2.236983 -0.760156 15 1 0 2.602203 0.537360 -1.376607 16 1 0 1.164460 0.473869 0.610261 17 1 0 2.189657 -0.756922 1.367751 18 1 0 4.627296 -0.687514 -1.419024 19 1 0 4.304920 -1.402857 0.010591 20 1 0 5.358795 2.017265 0.721055 21 1 0 -1.164694 0.473325 -0.611268 22 1 0 -2.190416 -0.757598 -1.367829 23 1 0 -2.601439 0.537798 1.376240 24 1 0 -4.626624 -0.686859 1.420228 25 1 0 -4.305030 -1.402888 -0.009221 26 1 0 -5.359044 2.017262 -0.720144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9063441 0.2054595 0.1767499 206 basis functions, 318 primitive gaussians, 206 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1119.7972542721 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RPBE+HF-PBE) = -1434.44537511 A.U. after 12 cycles Convg = 0.3018D-08 -V/T = 2.0093 S**2 = 0.0000 NROrb= 206 NOA= 63 NOB= 63 NVA= 143 NVB= 143 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= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 154.4430 Anisotropy = 24.0232 XX= 161.1153 YX= 8.5811 ZX= -0.8728 XY= 2.0957 YY= 163.8953 ZY= 9.7464 XZ= -1.7829 YZ= 12.9600 ZZ= 138.3183 Eigenvalues: 133.6399 159.2305 170.4584 2 C Isotropic = 164.8209 Anisotropy = 48.5449 XX= 183.2020 YX= 20.2033 ZX= -20.3587 XY= 23.6319 YY= 161.4123 ZY= 17.8631 XZ= -12.5950 YZ= 21.2213 ZZ= 149.8484 Eigenvalues: 123.4389 173.8396 197.1842 3 C Isotropic = 49.4548 Anisotropy = 87.8317 XX= -21.8979 YX= -46.3944 ZX= -32.9426 XY= -12.9651 YY= 74.3233 ZY= -19.3150 XZ= -15.6242 YZ= -20.2500 ZZ= 95.9391 Eigenvalues: -36.6174 76.9725 108.0093 4 N Isotropic = 242.7287 Anisotropy = 21.6891 XX= 242.3476 YX= -11.0148 ZX= -12.5611 XY= -10.3009 YY= 238.6175 ZY= -6.3366 XZ= -11.5082 YZ= -13.9609 ZZ= 247.2210 Eigenvalues: 220.5582 250.4399 257.1881 5 S Isotropic = 483.0118 Anisotropy = 299.4553 XX= 628.5610 YX= 42.7857 ZX= -100.6327 XY= 125.5738 YY= 422.2681 ZY= 18.5698 XZ= -84.3546 YZ= 13.7166 ZZ= 398.2063 Eigenvalues: 337.9836 428.4031 682.6487 6 O Isotropic = 155.6349 Anisotropy = 165.6642 XX= 266.0131 YX= 55.4057 ZX= 33.2775 XY= -48.1645 YY= 46.8361 ZY= -85.5086 XZ= -31.7073 YZ= -84.3367 ZZ= 154.0556 Eigenvalues: -0.0300 200.8570 266.0777 7 O Isotropic = -57.0793 Anisotropy = 557.3098 XX= -242.8599 YX= 34.6912 ZX= -0.5541 XY= 61.8864 YY= -106.7435 ZY= -231.5611 XZ= 20.4964 YZ= -246.3178 ZZ= 178.3656 Eigenvalues: -289.7484 -195.9500 314.4606 8 S Isotropic = 483.0464 Anisotropy = 299.4313 XX= 628.6003 YX= -42.7728 ZX= -100.6301 XY= -125.5707 YY= 422.2814 ZY= -18.5979 XZ= -84.3175 YZ= -13.7556 ZZ= 398.2574 Eigenvalues: 338.0102 428.4617 682.6673 9 C Isotropic = 164.8192 Anisotropy = 48.5435 XX= 183.1913 YX= -20.2214 ZX= -20.3636 XY= -23.6312 YY= 161.4071 ZY= -17.8744 XZ= -12.5916 YZ= -21.2269 ZZ= 149.8592 Eigenvalues: 123.4289 173.8472 197.1815 10 C Isotropic = 154.4407 Anisotropy = 24.0247 XX= 161.1140 YX= -8.5969 ZX= -0.8801 XY= -2.1053 YY= 163.8800 ZY= -9.7512 XZ= -1.7946 YZ= -12.9635 ZZ= 138.3281 Eigenvalues: 133.6402 159.2247 170.4572 11 C Isotropic = 49.4555 Anisotropy = 87.8293 XX= -21.9215 YX= 46.4165 ZX= -32.8642 XY= 12.9978 YY= 74.3312 ZY= 19.3235 XZ= -15.5261 YZ= 20.2272 ZZ= 95.9569 Eigenvalues: -36.6151 76.9732 108.0084 12 N Isotropic = 242.7305 Anisotropy = 21.6914 XX= 242.3414 YX= 11.0143 ZX= -12.5687 XY= 10.2996 YY= 238.6290 ZY= 6.3371 XZ= -11.5117 YZ= 13.9595 ZZ= 247.2211 Eigenvalues: 220.5583 250.4418 257.1914 13 O Isotropic = 155.6377 Anisotropy = 165.6685 XX= 266.0180 YX= -55.3729 ZX= 33.2308 XY= 48.1621 YY= 46.9304 ZY= 85.5141 XZ= -31.8145 YZ= 84.4489 ZZ= 153.9646 Eigenvalues: -0.0273 200.8569 266.0833 14 O Isotropic = -57.0802 Anisotropy = 557.3081 XX= -242.8688 YX= -34.4718 ZX= -0.1364 XY= -61.6502 YY= -106.4700 ZY= 231.7559 XZ= 20.9281 YZ= 246.4907 ZZ= 178.0980 Eigenvalues: -289.7527 -195.9465 314.4585 15 H Isotropic = 28.3309 Anisotropy = 5.4680 XX= 28.2415 YX= -0.5356 ZX= 0.9277 XY= -1.3318 YY= 27.7135 ZY= -3.4368 XZ= 1.3816 YZ= -2.4363 ZZ= 29.0378 Eigenvalues: 25.3654 27.6512 31.9762 16 H Isotropic = 29.0549 Anisotropy = 7.1108 XX= 32.8429 YX= -0.5465 ZX= -0.6871 XY= -0.2064 YY= 31.5047 ZY= 2.9619 XZ= -2.4821 YZ= 4.2397 ZZ= 22.8170 Eigenvalues: 21.3559 32.0133 33.7954 17 H Isotropic = 28.7468 Anisotropy = 5.7741 XX= 28.9260 YX= 2.8153 ZX= 2.0633 XY= 2.4957 YY= 25.8067 ZY= 0.1463 XZ= 1.8003 YZ= -1.7602 ZZ= 31.5077 Eigenvalues: 23.9117 29.7326 32.5962 18 H Isotropic = 31.2073 Anisotropy = 16.6721 XX= 35.3186 YX= 0.8231 ZX= -8.8744 XY= -0.1717 YY= 26.7006 ZY= -1.2614 XZ= -8.3483 YZ= -0.7977 ZZ= 31.6027 Eigenvalues: 24.4871 26.8128 42.3221 19 H Isotropic = 31.8376 Anisotropy = 12.9794 XX= 32.4956 YX= -4.9466 ZX= 3.8111 XY= -4.7476 YY= 30.9630 ZY= -4.9743 XZ= 2.4868 YZ= -4.9791 ZZ= 32.0544 Eigenvalues: 25.8848 29.1375 40.4906 20 H Isotropic = 26.6781 Anisotropy = 13.1342 XX= 28.0386 YX= 8.3943 ZX= 4.2934 XY= 5.8209 YY= 26.4129 ZY= 0.6932 XZ= 2.9038 YZ= 0.8146 ZZ= 25.5828 Eigenvalues: 19.4550 25.1452 35.4342 21 H Isotropic = 29.0552 Anisotropy = 7.1104 XX= 32.8415 YX= 0.5447 ZX= -0.6909 XY= 0.2048 YY= 31.5017 ZY= -2.9656 XZ= -2.4851 YZ= -4.2434 ZZ= 22.8223 Eigenvalues: 21.3570 32.0130 33.7954 22 H Isotropic = 28.7461 Anisotropy = 5.7760 XX= 28.9254 YX= -2.8136 ZX= 2.0672 XY= -2.4963 YY= 25.8077 ZY= -0.1438 XZ= 1.8031 YZ= 1.7630 ZZ= 31.5053 Eigenvalues: 23.9108 29.7308 32.5968 23 H Isotropic = 28.3308 Anisotropy = 5.4677 XX= 28.2442 YX= 0.5374 ZX= 0.9288 XY= 1.3345 YY= 27.7153 ZY= 3.4367 XZ= 1.3821 YZ= 2.4360 ZZ= 29.0329 Eigenvalues: 25.3648 27.6517 31.9759 24 H Isotropic = 31.2071 Anisotropy = 16.6722 XX= 35.3100 YX= -0.8282 ZX= -8.8759 XY= 0.1675 YY= 26.7018 ZY= 1.2640 XZ= -8.3502 YZ= 0.8012 ZZ= 31.6096 Eigenvalues: 24.4867 26.8127 42.3219 25 H Isotropic = 31.8379 Anisotropy = 12.9803 XX= 32.4998 YX= 4.9510 ZX= 3.8088 XY= 4.7513 YY= 30.9669 ZY= 4.9725 XZ= 2.4852 YZ= 4.9776 ZZ= 32.0470 Eigenvalues: 25.8845 29.1377 40.4915 26 H Isotropic = 26.6782 Anisotropy = 13.1344 XX= 28.0414 YX= -8.3931 ZX= 4.2959 XY= -5.8203 YY= 26.4156 ZY= -0.6899 XZ= 2.9048 YZ= -0.8087 ZZ= 25.5775 Eigenvalues: 19.4550 25.1450 35.4344 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.53978 -88.53926 -19.17622 -19.17622 -19.11908 Alpha occ. eigenvalues -- -19.11908 -14.30886 -14.30885 -10.31642 -10.31641 Alpha occ. eigenvalues -- -10.23460 -10.23460 -10.21176 -10.21167 -7.99495 Alpha occ. eigenvalues -- -7.99490 -5.92930 -5.92849 -5.92442 -5.92423 Alpha occ. eigenvalues -- -5.91665 -5.91661 -1.15764 -1.15764 -1.06558 Alpha occ. eigenvalues -- -1.06558 -0.93551 -0.93486 -0.83534 -0.79893 Alpha occ. eigenvalues -- -0.75930 -0.71645 -0.67802 -0.63076 -0.61273 Alpha occ. eigenvalues -- -0.59544 -0.53744 -0.52938 -0.52866 -0.51939 Alpha occ. eigenvalues -- -0.49201 -0.49194 -0.46865 -0.46627 -0.46113 Alpha occ. eigenvalues -- -0.46112 -0.43245 -0.41414 -0.41039 -0.40147 Alpha occ. eigenvalues -- -0.38931 -0.38756 -0.38228 -0.35559 -0.32980 Alpha occ. eigenvalues -- -0.32962 -0.32587 -0.31248 -0.30454 -0.25432 Alpha occ. eigenvalues -- -0.24174 -0.23607 -0.23289 Alpha virt. eigenvalues -- -0.00366 0.01030 0.01066 0.06600 0.06742 Alpha virt. eigenvalues -- 0.09329 0.10235 0.12724 0.14345 0.15225 Alpha virt. eigenvalues -- 0.15246 0.15795 0.18530 0.19619 0.20109 Alpha virt. eigenvalues -- 0.20218 0.22961 0.23888 0.24416 0.25108 Alpha virt. eigenvalues -- 0.25476 0.25811 0.26284 0.34113 0.34981 Alpha virt. eigenvalues -- 0.44403 0.45403 0.47549 0.50392 0.51982 Alpha virt. eigenvalues -- 0.53008 0.54544 0.55560 0.56557 0.60735 Alpha virt. eigenvalues -- 0.62850 0.64422 0.65872 0.68999 0.69104 Alpha virt. eigenvalues -- 0.70257 0.74284 0.74810 0.75988 0.76618 Alpha virt. eigenvalues -- 0.80093 0.81702 0.81947 0.82488 0.83921 Alpha virt. eigenvalues -- 0.85468 0.86757 0.90598 0.90686 0.93407 Alpha virt. eigenvalues -- 0.94206 0.96856 0.96964 0.97164 0.97640 Alpha virt. eigenvalues -- 0.99148 1.01228 1.01403 1.03003 1.06656 Alpha virt. eigenvalues -- 1.06742 1.08096 1.08875 1.10437 1.11293 Alpha virt. eigenvalues -- 1.13548 1.15046 1.17140 1.21404 1.24069 Alpha virt. eigenvalues -- 1.24626 1.28576 1.28939 1.29729 1.34064 Alpha virt. eigenvalues -- 1.35657 1.39786 1.40042 1.45334 1.45963 Alpha virt. eigenvalues -- 1.56135 1.56917 1.60104 1.60814 1.61995 Alpha virt. eigenvalues -- 1.62051 1.67263 1.67720 1.71472 1.72379 Alpha virt. eigenvalues -- 1.89127 1.90940 1.97254 1.97317 2.03252 Alpha virt. eigenvalues -- 2.03421 2.05543 2.06061 2.08562 2.08834 Alpha virt. eigenvalues -- 2.10172 2.10939 2.17759 2.17994 2.20526 Alpha virt. eigenvalues -- 2.21633 2.24812 2.25556 2.29951 2.30337 Alpha virt. eigenvalues -- 2.40463 2.40894 2.44079 2.45088 2.49804 Alpha virt. eigenvalues -- 2.50282 2.50501 2.55096 2.59045 2.61069 Alpha virt. eigenvalues -- 2.63557 2.63726 2.68770 2.68906 2.75989 Alpha virt. eigenvalues -- 2.75989 2.84320 2.85079 2.86470 2.87292 Alpha virt. eigenvalues -- 2.93730 2.93918 3.15740 3.15791 3.45901 Alpha virt. eigenvalues -- 3.46078 3.46238 3.63373 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.191946 2 C -0.434208 3 C 0.663552 4 N -0.473670 5 S 0.068579 6 O -0.477120 7 O -0.496308 8 S 0.068596 9 C -0.434228 10 C -0.191938 11 C 0.663557 12 N -0.473674 13 O -0.477123 14 O -0.496305 15 H 0.239784 16 H 0.213155 17 H 0.191729 18 H 0.207797 19 H 0.201873 20 H 0.286768 21 H 0.213176 22 H 0.191729 23 H 0.239785 24 H 0.207804 25 H 0.201871 26 H 0.286768 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.047837 2 C -0.029324 3 C 0.663552 4 N -0.064000 5 S 0.068579 6 O -0.190352 7 O -0.496308 8 S 0.068596 9 C -0.029323 10 C 0.047846 11 C 0.663557 12 N -0.064000 13 O -0.190355 14 O -0.496305 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5779.4143 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 2.3377 Z= 0.0015 Tot= 2.3377 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H12N2O4S2\MILO\21-Dec-2006\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_cystine_3774\\0, 1\C,0,2.9391404663,-0.3013800348,0.7573069769\C,0,1.5143943893,-0.8714 01827,0.7841286517\C,0,3.263911279,0.263241767,2.1513748035\N,0,3.8698 960149,-1.2736151218,0.2038980363\S,0,1.0413287814,-1.4284405742,-0.91 60359508\O,0,4.5003677631,-0.0906456469,2.5820261638\O,0,2.5225959162, 0.9661998989,2.8014207997\S,0,-1.0410014893,-1.5074599723,-0.779800462 1\C,0,-1.5144238726,0.2433743886,-1.147333005\C,0,-2.9389361149,0.5050 355973,-0.6395576859\C,0,-3.2640337594,1.9945665766,-0.8476561855\N,0, -3.8698703758,-0.4605561525,-1.2041898326\O,0,-4.5009800204,2.19032716 45,-1.3683900343\O,0,-2.5226045347,2.9091492532,-0.5646756589\H,0,2.93 64358324,0.5699981254,0.0878026005\H,0,0.8189957419,-0.1038972437,1.12 75590824\H,0,1.4512347961,-1.723239155,1.4705894737\H,0,4.8063848479,- 0.8800328439,0.1496090102\H,0,3.9343794747,-2.0885592185,0.8118106061\ H,0,4.6115989545,0.3353877976,3.4534964304\H,0,-0.8188522329,0.9246487 47,-0.6547543963\H,0,-1.4518199851,0.4118965327,-2.2283164372\H,0,-2.9 356443846,0.3610728988,0.4498518612\H,0,-4.8061847888,-0.3108224944,-0 .8357335483\H,0,-3.9348881895,-0.3417427236,-2.2138958095\H,0,-4.61240 35349,3.1580330786,-1.4352251912\\Version=IA64L-G03RevC.02\State=1-A\H F=-1434.4453751\RMSD=3.018e-09\Dipole=-0.000432,0.7962086,0.460354\PG= C01 [X(C6H12N2O4S2)]\\@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 46.7 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 01:07:45 2006.