Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-8166.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 8167. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------- biotin_3420 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.1337 4.5239 0.7933 O -3.2261 5.0484 0.9473 O -1.1847 5.2616 0.5455 C -2.0052 3.0828 0.8986 C -0.5725 2.5112 0.7245 C -0.489 0.9656 0.7667 C 0.9456 0.4203 0.5356 C 1.063 -1.1259 0.5875 S 2.7416 -1.7105 0.2623 C 2.1229 -3.4026 0.1731 C 0.7285 -3.3633 -0.4929 N 0.7342 -3.5556 -1.8631 C 0.3828 -2.5175 -2.5145 O 0.2625 -2.468 -3.7278 N 0.1579 -1.5451 -1.7207 C 0.1695 -1.9294 -0.3868 H -2.656 2.6365 0.1414 H -2.3826 2.7763 1.8783 H -0.1749 2.8484 -0.2372 H 0.0676 2.9185 1.5124 H -0.8597 0.6108 1.7326 H -1.1521 0.5713 -0.007 H 1.6012 0.838 1.3056 H 1.3143 0.7777 -0.4295 H 0.8131 -1.4312 1.6099 H 2.0405 -3.7801 1.1954 H 2.8338 -4.0331 -0.3643 H 0.0588 -4.095 -0.0316 H 0.9626 -4.367 -2.2678 H -0.0103 -0.6719 -2.0103 H -0.8664 -1.9278 -0.0336 H -1.2875 6.1329 0.477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2215 estimate D2E/DX2 ! ! R2 R(1,3) 1.2273 estimate D2E/DX2 ! ! R3 R(1,4) 1.4506 estimate D2E/DX2 ! ! R4 R(3,32) 0.88 estimate D2E/DX2 ! ! R5 R(4,5) 1.5523 estimate D2E/DX2 ! ! R6 R(4,17) 1.0937 estimate D2E/DX2 ! ! R7 R(4,18) 1.0937 estimate D2E/DX2 ! ! R8 R(5,6) 1.5484 estimate D2E/DX2 ! ! R9 R(5,19) 1.0939 estimate D2E/DX2 ! ! R10 R(5,20) 1.0938 estimate D2E/DX2 ! ! R11 R(6,7) 1.552 estimate D2E/DX2 ! ! R12 R(6,21) 1.0937 estimate D2E/DX2 ! ! R13 R(6,22) 1.0926 estimate D2E/DX2 ! ! R14 R(7,8) 1.5515 estimate D2E/DX2 ! ! R15 R(7,23) 1.0942 estimate D2E/DX2 ! ! R16 R(7,24) 1.0932 estimate D2E/DX2 ! ! R17 R(8,9) 1.807 estimate D2E/DX2 ! ! R18 R(8,16) 1.547 estimate D2E/DX2 ! ! R19 R(8,25) 1.0959 estimate D2E/DX2 ! ! R20 R(9,10) 1.8039 estimate D2E/DX2 ! ! R21 R(10,11) 1.5458 estimate D2E/DX2 ! ! R22 R(10,26) 1.0929 estimate D2E/DX2 ! ! R23 R(10,27) 1.0917 estimate D2E/DX2 ! ! R24 R(11,12) 1.3836 estimate D2E/DX2 ! ! R25 R(11,16) 1.5427 estimate D2E/DX2 ! ! R26 R(11,28) 1.0939 estimate D2E/DX2 ! ! R27 R(12,13) 1.2749 estimate D2E/DX2 ! ! R28 R(12,29) 0.9351 estimate D2E/DX2 ! ! R29 R(13,14) 1.2203 estimate D2E/DX2 ! ! R30 R(13,15) 1.2752 estimate D2E/DX2 ! ! R31 R(15,16) 1.3882 estimate D2E/DX2 ! ! R32 R(15,30) 0.9352 estimate D2E/DX2 ! ! R33 R(16,31) 1.0945 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.3144 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7765 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.9081 estimate D2E/DX2 ! ! A4 A(1,3,32) 121.3673 estimate D2E/DX2 ! ! A5 A(1,4,5) 116.0667 estimate D2E/DX2 ! ! A6 A(1,4,17) 107.6035 estimate D2E/DX2 ! ! A7 A(1,4,18) 108.2312 estimate D2E/DX2 ! ! A8 A(5,4,17) 108.7416 estimate D2E/DX2 ! ! A9 A(5,4,18) 108.4062 estimate D2E/DX2 ! ! A10 A(17,4,18) 107.4871 estimate D2E/DX2 ! ! A11 A(4,5,6) 114.4731 estimate D2E/DX2 ! ! A12 A(4,5,19) 108.6963 estimate D2E/DX2 ! ! A13 A(4,5,20) 108.7965 estimate D2E/DX2 ! ! A14 A(6,5,19) 108.1826 estimate D2E/DX2 ! ! A15 A(6,5,20) 108.6932 estimate D2E/DX2 ! ! A16 A(19,5,20) 107.8052 estimate D2E/DX2 ! ! A17 A(5,6,7) 113.3588 estimate D2E/DX2 ! ! A18 A(5,6,21) 109.2439 estimate D2E/DX2 ! ! A19 A(5,6,22) 107.9505 estimate D2E/DX2 ! ! A20 A(7,6,21) 109.3177 estimate D2E/DX2 ! ! A21 A(7,6,22) 109.1924 estimate D2E/DX2 ! ! A22 A(21,6,22) 107.6135 estimate D2E/DX2 ! ! A23 A(6,7,8) 114.5256 estimate D2E/DX2 ! ! A24 A(6,7,23) 108.3565 estimate D2E/DX2 ! ! A25 A(6,7,24) 109.1676 estimate D2E/DX2 ! ! A26 A(8,7,23) 108.1536 estimate D2E/DX2 ! ! A27 A(8,7,24) 109.2578 estimate D2E/DX2 ! ! A28 A(23,7,24) 107.1205 estimate D2E/DX2 ! ! A29 A(7,8,9) 112.7483 estimate D2E/DX2 ! ! A30 A(7,8,16) 116.9261 estimate D2E/DX2 ! ! A31 A(7,8,25) 106.9529 estimate D2E/DX2 ! ! A32 A(9,8,16) 104.7827 estimate D2E/DX2 ! ! A33 A(9,8,25) 106.8343 estimate D2E/DX2 ! ! A34 A(16,8,25) 108.1295 estimate D2E/DX2 ! ! A35 A(8,9,10) 89.6425 estimate D2E/DX2 ! ! A36 A(9,10,11) 107.8696 estimate D2E/DX2 ! ! A37 A(9,10,26) 107.6751 estimate D2E/DX2 ! ! A38 A(9,10,27) 110.0454 estimate D2E/DX2 ! ! A39 A(11,10,26) 110.1081 estimate D2E/DX2 ! ! A40 A(11,10,27) 112.9559 estimate D2E/DX2 ! ! A41 A(26,10,27) 108.0644 estimate D2E/DX2 ! ! A42 A(10,11,12) 114.7976 estimate D2E/DX2 ! ! A43 A(10,11,16) 108.7157 estimate D2E/DX2 ! ! A44 A(10,11,28) 110.7047 estimate D2E/DX2 ! ! A45 A(12,11,16) 101.4659 estimate D2E/DX2 ! ! A46 A(12,11,28) 109.0962 estimate D2E/DX2 ! ! A47 A(16,11,28) 111.7697 estimate D2E/DX2 ! ! A48 A(11,12,13) 113.0582 estimate D2E/DX2 ! ! A49 A(11,12,29) 123.3818 estimate D2E/DX2 ! ! A50 A(13,12,29) 123.5561 estimate D2E/DX2 ! ! A51 A(12,13,14) 124.6262 estimate D2E/DX2 ! ! A52 A(12,13,15) 110.5756 estimate D2E/DX2 ! ! A53 A(14,13,15) 124.7922 estimate D2E/DX2 ! ! A54 A(13,15,16) 112.6781 estimate D2E/DX2 ! ! A55 A(13,15,30) 123.4298 estimate D2E/DX2 ! ! A56 A(16,15,30) 123.8847 estimate D2E/DX2 ! ! A57 A(8,16,11) 108.4696 estimate D2E/DX2 ! ! A58 A(8,16,15) 117.7882 estimate D2E/DX2 ! ! A59 A(8,16,31) 110.039 estimate D2E/DX2 ! ! A60 A(11,16,15) 101.2013 estimate D2E/DX2 ! ! A61 A(11,16,31) 111.5016 estimate D2E/DX2 ! ! A62 A(15,16,31) 107.5645 estimate D2E/DX2 ! ! D1 D(2,1,3,32) -0.333 estimate D2E/DX2 ! ! D2 D(4,1,3,32) 179.2814 estimate D2E/DX2 ! ! D3 D(2,1,4,5) -178.4589 estimate D2E/DX2 ! ! D4 D(2,1,4,17) 59.5044 estimate D2E/DX2 ! ! D5 D(2,1,4,18) -56.3716 estimate D2E/DX2 ! ! D6 D(3,1,4,5) 1.9359 estimate D2E/DX2 ! ! D7 D(3,1,4,17) -120.1008 estimate D2E/DX2 ! ! D8 D(3,1,4,18) 124.0232 estimate D2E/DX2 ! ! D9 D(1,4,5,6) -176.8279 estimate D2E/DX2 ! ! D10 D(1,4,5,19) -55.7649 estimate D2E/DX2 ! ! D11 D(1,4,5,20) 61.3762 estimate D2E/DX2 ! ! D12 D(17,4,5,6) -55.3952 estimate D2E/DX2 ! ! D13 D(17,4,5,19) 65.6677 estimate D2E/DX2 ! ! D14 D(17,4,5,20) -177.1911 estimate D2E/DX2 ! ! D15 D(18,4,5,6) 61.1774 estimate D2E/DX2 ! ! D16 D(18,4,5,19) -177.7597 estimate D2E/DX2 ! ! D17 D(18,4,5,20) -60.6185 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 177.7759 estimate D2E/DX2 ! ! D19 D(4,5,6,21) -60.0539 estimate D2E/DX2 ! ! D20 D(4,5,6,22) 56.6896 estimate D2E/DX2 ! ! D21 D(19,5,6,7) 56.4301 estimate D2E/DX2 ! ! D22 D(19,5,6,21) 178.6003 estimate D2E/DX2 ! ! D23 D(19,5,6,22) -64.6562 estimate D2E/DX2 ! ! D24 D(20,5,6,7) -60.3717 estimate D2E/DX2 ! ! D25 D(20,5,6,21) 61.7984 estimate D2E/DX2 ! ! D26 D(20,5,6,22) 178.5419 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 179.3762 estimate D2E/DX2 ! ! D28 D(5,6,7,23) 58.5644 estimate D2E/DX2 ! ! D29 D(5,6,7,24) -57.7763 estimate D2E/DX2 ! ! D30 D(21,6,7,8) 57.2471 estimate D2E/DX2 ! ! D31 D(21,6,7,23) -63.5647 estimate D2E/DX2 ! ! D32 D(21,6,7,24) -179.9054 estimate D2E/DX2 ! ! D33 D(22,6,7,8) -60.2393 estimate D2E/DX2 ! ! D34 D(22,6,7,23) 178.9489 estimate D2E/DX2 ! ! D35 D(22,6,7,24) 62.6083 estimate D2E/DX2 ! ! D36 D(6,7,8,9) 178.2325 estimate D2E/DX2 ! ! D37 D(6,7,8,16) 56.68 estimate D2E/DX2 ! ! D38 D(6,7,8,25) -64.6309 estimate D2E/DX2 ! ! D39 D(23,7,8,9) -60.8438 estimate D2E/DX2 ! ! D40 D(23,7,8,16) 177.6037 estimate D2E/DX2 ! ! D41 D(23,7,8,25) 56.2929 estimate D2E/DX2 ! ! D42 D(24,7,8,9) 55.4337 estimate D2E/DX2 ! ! D43 D(24,7,8,16) -66.1188 estimate D2E/DX2 ! ! D44 D(24,7,8,25) 172.5703 estimate D2E/DX2 ! ! D45 D(7,8,9,10) -170.5308 estimate D2E/DX2 ! ! D46 D(16,8,9,10) -42.3245 estimate D2E/DX2 ! ! D47 D(25,8,9,10) 72.2623 estimate D2E/DX2 ! ! D48 D(7,8,16,11) 162.8277 estimate D2E/DX2 ! ! D49 D(7,8,16,15) 48.7788 estimate D2E/DX2 ! ! D50 D(7,8,16,31) -74.9532 estimate D2E/DX2 ! ! D51 D(9,8,16,11) 37.1957 estimate D2E/DX2 ! ! D52 D(9,8,16,15) -76.8531 estimate D2E/DX2 ! ! D53 D(9,8,16,31) 159.4148 estimate D2E/DX2 ! ! D54 D(25,8,16,11) -76.4804 estimate D2E/DX2 ! ! D55 D(25,8,16,15) 169.4707 estimate D2E/DX2 ! ! D56 D(25,8,16,31) 45.7387 estimate D2E/DX2 ! ! D57 D(8,9,10,11) 36.3294 estimate D2E/DX2 ! ! D58 D(8,9,10,26) -82.4771 estimate D2E/DX2 ! ! D59 D(8,9,10,27) 159.9611 estimate D2E/DX2 ! ! D60 D(9,10,11,12) 93.2663 estimate D2E/DX2 ! ! D61 D(9,10,11,16) -19.5467 estimate D2E/DX2 ! ! D62 D(9,10,11,28) -142.6854 estimate D2E/DX2 ! ! D63 D(26,10,11,12) -149.4917 estimate D2E/DX2 ! ! D64 D(26,10,11,16) 97.6953 estimate D2E/DX2 ! ! D65 D(26,10,11,28) -25.4434 estimate D2E/DX2 ! ! D66 D(27,10,11,12) -28.582 estimate D2E/DX2 ! ! D67 D(27,10,11,16) -141.395 estimate D2E/DX2 ! ! D68 D(27,10,11,28) 95.4663 estimate D2E/DX2 ! ! D69 D(10,11,12,13) -112.9127 estimate D2E/DX2 ! ! D70 D(10,11,12,29) 67.7769 estimate D2E/DX2 ! ! D71 D(16,11,12,13) 4.1119 estimate D2E/DX2 ! ! D72 D(16,11,12,29) -175.1985 estimate D2E/DX2 ! ! D73 D(28,11,12,13) 122.1909 estimate D2E/DX2 ! ! D74 D(28,11,12,29) -57.1195 estimate D2E/DX2 ! ! D75 D(10,11,16,8) -11.34 estimate D2E/DX2 ! ! D76 D(10,11,16,15) 113.2158 estimate D2E/DX2 ! ! D77 D(10,11,16,31) -132.6634 estimate D2E/DX2 ! ! D78 D(12,11,16,8) -132.7101 estimate D2E/DX2 ! ! D79 D(12,11,16,15) -8.1543 estimate D2E/DX2 ! ! D80 D(12,11,16,31) 105.9665 estimate D2E/DX2 ! ! D81 D(28,11,16,8) 111.1569 estimate D2E/DX2 ! ! D82 D(28,11,16,15) -124.2873 estimate D2E/DX2 ! ! D83 D(28,11,16,31) -10.1665 estimate D2E/DX2 ! ! D84 D(11,12,13,14) -176.9274 estimate D2E/DX2 ! ! D85 D(11,12,13,15) 2.212 estimate D2E/DX2 ! ! D86 D(29,12,13,14) 2.3816 estimate D2E/DX2 ! ! D87 D(29,12,13,15) -178.4789 estimate D2E/DX2 ! ! D88 D(12,13,15,16) -8.5827 estimate D2E/DX2 ! ! D89 D(12,13,15,30) 172.3723 estimate D2E/DX2 ! ! D90 D(14,13,15,16) 170.5551 estimate D2E/DX2 ! ! D91 D(14,13,15,30) -8.49 estimate D2E/DX2 ! ! D92 D(13,15,16,8) 128.3498 estimate D2E/DX2 ! ! D93 D(13,15,16,11) 10.3539 estimate D2E/DX2 ! ! D94 D(13,15,16,31) -106.6852 estimate D2E/DX2 ! ! D95 D(30,15,16,8) -52.6103 estimate D2E/DX2 ! ! D96 D(30,15,16,11) -170.6061 estimate D2E/DX2 ! ! D97 D(30,15,16,31) 72.3547 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 192 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.221538 0.000000 3 O 1.227276 2.091462 0.000000 4 C 1.450645 2.314423 2.354797 0.000000 5 C 2.548144 3.678127 2.823390 1.552310 0.000000 6 C 3.920108 4.918698 4.357585 2.607450 1.548429 7 C 5.136928 6.244348 5.289278 3.990977 2.590786 8 C 6.494727 7.526474 6.771564 5.217642 3.990254 9 S 7.932103 9.042422 8.006636 6.775892 5.386988 10 C 9.018464 10.031480 9.281555 7.721915 6.522442 11 C 8.488488 9.405835 8.895364 7.138739 6.138763 12 N 8.975502 9.879835 9.339515 7.694131 6.723779 13 C 8.176529 9.069237 8.505002 6.979624 6.057354 14 O 8.664224 9.514366 8.949983 7.573468 6.731466 15 N 6.957326 7.876796 7.298589 5.740836 4.792291 16 C 6.952873 7.873983 7.376552 5.612818 4.637292 17 H 2.063989 2.606099 3.036309 1.093653 2.167182 18 H 2.072024 2.596284 3.063990 1.093702 2.162867 19 H 2.775991 3.943712 2.730540 2.166791 1.093918 20 H 2.817825 3.962862 2.827237 2.168005 1.093804 21 H 4.221103 5.090073 4.810901 2.849300 2.170316 22 H 4.150550 5.025593 4.722842 2.802771 2.152729 23 H 5.272361 6.415503 5.282729 4.267423 2.803970 24 H 5.236216 6.383548 5.225034 4.253988 2.810116 25 H 6.694302 7.664163 7.065248 5.368888 4.271573 26 H 9.302798 10.283046 9.621675 7.972150 6.828614 27 H 9.961844 10.996196 10.166982 8.697521 7.457629 28 H 8.931571 9.764762 9.456495 7.526366 6.679229 29 H 9.899773 10.794991 10.258435 8.621685 7.656372 30 H 6.274180 7.197958 6.566411 5.151611 4.234067 31 H 6.626782 7.429516 7.219705 5.222258 4.512850 32 H 1.845259 2.270571 0.880014 3.161637 3.699891 6 7 8 9 10 6 C 0.000000 7 C 1.552043 0.000000 8 C 2.610592 1.551519 0.000000 9 S 4.225246 2.800110 1.806989 0.000000 10 C 5.124017 4.016467 2.545285 1.803870 0.000000 11 C 4.669933 3.926904 2.507013 2.711945 1.545785 12 N 5.371528 4.648250 3.466553 3.457076 2.469414 13 C 4.863979 4.272063 3.467222 3.731729 3.321828 14 O 5.705689 5.194755 4.589537 4.758218 4.421718 15 N 3.592945 3.094214 2.514502 3.261158 3.301213 16 C 3.185155 2.640879 1.547002 2.661756 2.509896 17 H 2.806919 4.247171 5.309013 6.931458 7.701274 18 H 2.846052 4.293075 5.363347 7.000018 7.834925 19 H 2.156713 2.783597 4.243535 5.434983 6.672573 20 H 2.163259 2.822415 4.266548 5.490052 6.780434 21 H 1.093739 2.174444 2.832694 4.529854 5.237874 22 H 1.092605 2.171995 2.853171 4.521066 5.152664 23 H 2.162321 1.094159 2.159220 2.980577 4.420115 24 H 2.172117 1.093203 2.172817 2.950748 4.300217 25 H 2.855013 2.144698 1.095883 2.369208 2.768824 26 H 5.394796 4.390615 2.893065 2.376018 1.092883 27 H 6.107959 4.920152 3.534610 2.407405 1.091654 28 H 5.152382 4.636385 3.194880 3.601338 2.186739 29 H 6.304915 5.547755 4.320596 4.077161 2.869557 30 H 3.259185 2.930572 2.847219 3.717036 4.095668 31 H 3.025669 3.020084 2.179769 3.626629 3.339712 32 H 5.236651 6.133838 7.630677 8.820355 10.131581 11 12 13 14 15 11 C 0.000000 12 N 1.383640 0.000000 13 C 2.218502 1.274934 0.000000 14 O 3.388701 2.209634 1.220254 0.000000 15 N 2.266920 2.096309 1.275249 2.211591 0.000000 16 C 1.542662 2.267791 2.217761 3.385413 1.388204 17 H 6.917715 7.338500 6.546131 7.038769 5.373195 18 H 7.279850 7.987833 7.414071 8.119581 6.171016 19 H 6.282255 6.669425 5.855767 6.374929 4.649126 20 H 6.627143 7.331598 6.772398 7.517451 5.512242 21 H 4.823764 5.729613 5.419218 6.368227 4.196272 22 H 4.387919 4.902503 4.264289 5.008272 3.021923 23 H 4.652648 5.485988 5.228484 6.169025 4.113487 24 H 4.182710 4.601001 4.009147 4.745486 2.898251 25 H 2.856910 4.071981 4.286710 5.465268 3.396345 26 H 2.178399 3.333353 4.255054 5.396368 4.128323 27 H 2.213020 2.623495 3.595526 4.513785 3.897487 28 H 1.093929 2.025218 2.959438 4.043577 3.060207 29 H 2.052434 0.935050 1.953888 2.495584 2.984959 30 H 3.176785 2.981891 1.953199 2.500040 0.935221 31 H 2.194384 2.925530 2.839562 3.900429 2.010462 32 H 9.756166 10.170072 9.304214 9.698367 8.116080 16 17 18 19 20 16 C 0.000000 17 H 5.395358 0.000000 18 H 5.812702 1.763835 0.000000 19 H 4.792532 2.518749 3.058509 0.000000 20 H 5.207637 3.062215 2.481448 1.767716 0.000000 21 H 3.464639 3.140394 2.651385 3.058744 2.496768 22 H 2.853835 2.559060 3.151271 2.488593 3.050507 23 H 3.545770 4.765891 4.467175 3.094587 2.592909 24 H 2.939520 4.420899 4.794519 2.557830 3.147739 25 H 2.156208 5.544126 5.290330 4.764756 4.414201 26 H 3.070682 8.021271 7.938296 7.134238 6.990284 27 H 3.394783 8.653161 8.866116 7.511556 7.713534 28 H 2.197327 7.260383 7.538098 6.950373 7.181448 29 H 3.179475 8.243029 8.911074 7.581506 8.256479 30 H 2.061404 4.751321 5.713064 3.945059 5.030552 31 H 1.094460 4.905724 5.299319 4.830291 5.171953 32 H 8.238306 3.769646 3.798638 3.540607 3.638780 21 22 23 24 25 21 H 0.000000 22 H 1.764445 0.000000 23 H 2.507983 3.061815 0.000000 24 H 3.070636 2.510824 1.759693 0.000000 25 H 2.642552 3.238269 2.421357 3.047883 0.000000 26 H 5.289589 5.529299 4.640256 4.892975 2.682471 27 H 6.293230 6.100456 5.294854 5.045486 3.840648 28 H 5.108874 4.820917 5.338688 5.047555 3.218590 29 H 6.640969 5.828377 6.345788 5.474576 4.865987 30 H 4.046739 2.619631 3.983958 2.520880 3.789508 31 H 3.092571 2.515518 3.941086 3.497416 2.401754 32 H 5.679184 5.584262 6.088278 6.022398 7.931683 26 27 28 29 30 26 H 0.000000 27 H 1.768049 0.000000 28 H 2.351983 2.795558 0.000000 29 H 3.674245 2.690017 2.427227 0.000000 30 H 4.913573 4.700626 3.954446 3.829700 0.000000 31 H 3.659443 4.270027 2.356428 3.779760 2.493499 32 H 10.481376 11.001839 10.328656 11.083536 7.356847 31 32 31 H 0.000000 32 H 8.087826 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.190891 0.317612 0.035466 2 8 0 6.125784 0.828990 0.632645 3 8 0 5.409373 -0.106633 -1.095237 4 6 0 3.887583 0.240967 0.667828 5 6 0 2.771194 -0.458630 -0.153091 6 6 0 1.378040 -0.451803 0.522710 7 6 0 0.270611 -1.108974 -0.343641 8 6 0 -1.134204 -1.130402 0.314573 9 16 0 -2.395684 -1.859111 -0.754475 10 6 0 -3.671595 -1.312678 0.397658 11 6 0 -3.242709 0.060118 0.964174 12 7 0 -3.742373 1.152821 0.278029 13 6 0 -2.838218 1.821092 -0.323113 14 8 0 -3.036133 2.851943 -0.945364 15 7 0 -1.697634 1.272092 -0.168429 16 6 0 -1.724624 0.231561 0.750090 17 1 0 3.569363 1.262446 0.894526 18 1 0 3.999306 -0.287194 1.619011 19 1 0 2.682970 0.041190 -1.122138 20 1 0 3.066410 -1.495614 -0.337263 21 1 0 1.440997 -0.970267 1.483697 22 1 0 1.106857 0.587157 0.724719 23 1 0 0.564628 -2.141822 -0.553314 24 1 0 0.210942 -0.590080 -1.303996 25 1 0 -1.061790 -1.769962 1.201523 26 1 0 -3.729630 -2.049749 1.202488 27 1 0 -4.640647 -1.282304 -0.104063 28 1 0 -3.515688 0.145155 2.020078 29 1 0 -4.648784 1.382147 0.265833 30 1 0 -0.925977 1.552232 -0.616430 31 1 0 -1.228137 0.581661 1.660459 32 1 0 6.206166 -0.041198 -1.463017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9553227 0.1702977 0.1546102 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1236.3743409163 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.01758098 A.U. after 15 cycles Convg = 0.5013D-08 -V/T = 2.0053 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87459 -19.20276 -19.10473 -19.06635 -14.34223 Alpha occ. eigenvalues -- -14.34143 -10.31087 -10.27664 -10.24578 -10.24350 Alpha occ. eigenvalues -- -10.23313 -10.22365 -10.20819 -10.20608 -10.20558 Alpha occ. eigenvalues -- -10.20171 -7.93688 -5.90184 -5.89856 -5.89126 Alpha occ. eigenvalues -- -1.16701 -1.07617 -0.99961 -0.96624 -0.92977 Alpha occ. eigenvalues -- -0.85589 -0.82283 -0.78585 -0.73977 -0.73756 Alpha occ. eigenvalues -- -0.69835 -0.67671 -0.66032 -0.62369 -0.60162 Alpha occ. eigenvalues -- -0.59165 -0.53806 -0.52591 -0.51348 -0.50904 Alpha occ. eigenvalues -- -0.50483 -0.48350 -0.47791 -0.47103 -0.45053 Alpha occ. eigenvalues -- -0.43549 -0.41924 -0.41416 -0.41237 -0.40838 Alpha occ. eigenvalues -- -0.39490 -0.37858 -0.37500 -0.36941 -0.36534 Alpha occ. eigenvalues -- -0.35137 -0.34697 -0.34215 -0.32285 -0.29920 Alpha occ. eigenvalues -- -0.25195 -0.24980 -0.23935 -0.22985 -0.22873 Alpha virt. eigenvalues -- 0.02070 0.02138 0.05010 0.06803 0.08364 Alpha virt. eigenvalues -- 0.08728 0.09787 0.10362 0.10753 0.11292 Alpha virt. eigenvalues -- 0.11841 0.12536 0.13494 0.14459 0.15500 Alpha virt. eigenvalues -- 0.16367 0.16884 0.17537 0.18468 0.19160 Alpha virt. eigenvalues -- 0.19568 0.19984 0.20430 0.21859 0.22294 Alpha virt. eigenvalues -- 0.23046 0.24596 0.27902 0.29796 0.30950 Alpha virt. eigenvalues -- 0.33586 0.33869 0.34676 0.37048 0.38575 Alpha virt. eigenvalues -- 0.39536 0.41260 0.45162 0.48326 0.50020 Alpha virt. eigenvalues -- 0.50931 0.52087 0.52904 0.53150 0.55654 Alpha virt. eigenvalues -- 0.56134 0.57185 0.57885 0.58579 0.58759 Alpha virt. eigenvalues -- 0.59799 0.60604 0.61225 0.62524 0.62999 Alpha virt. eigenvalues -- 0.64999 0.65958 0.66505 0.66801 0.67941 Alpha virt. eigenvalues -- 0.69055 0.72347 0.74015 0.74901 0.76502 Alpha virt. eigenvalues -- 0.77536 0.79688 0.80212 0.81290 0.82333 Alpha virt. eigenvalues -- 0.83215 0.83373 0.85323 0.85474 0.86066 Alpha virt. eigenvalues -- 0.86467 0.86918 0.87673 0.88541 0.89662 Alpha virt. eigenvalues -- 0.90158 0.90756 0.91405 0.92247 0.92590 Alpha virt. eigenvalues -- 0.93167 0.93826 0.95338 0.96813 0.97643 Alpha virt. eigenvalues -- 0.97835 0.99597 1.00322 1.01173 1.02197 Alpha virt. eigenvalues -- 1.04058 1.04667 1.07015 1.08096 1.08530 Alpha virt. eigenvalues -- 1.10331 1.11974 1.13351 1.14265 1.21655 Alpha virt. eigenvalues -- 1.22449 1.25313 1.32038 1.33637 1.34162 Alpha virt. eigenvalues -- 1.39199 1.41276 1.41468 1.43127 1.44889 Alpha virt. eigenvalues -- 1.45373 1.46909 1.50191 1.52578 1.56624 Alpha virt. eigenvalues -- 1.58976 1.59352 1.62538 1.64711 1.67006 Alpha virt. eigenvalues -- 1.70069 1.70919 1.74737 1.75235 1.76913 Alpha virt. eigenvalues -- 1.79209 1.79731 1.82859 1.83780 1.85646 Alpha virt. eigenvalues -- 1.86017 1.86418 1.88314 1.89751 1.91266 Alpha virt. eigenvalues -- 1.91805 1.93537 1.94406 1.95625 1.97159 Alpha virt. eigenvalues -- 1.98232 1.98712 2.00378 2.02068 2.04029 Alpha virt. eigenvalues -- 2.05680 2.07679 2.08496 2.11474 2.11837 Alpha virt. eigenvalues -- 2.13032 2.15475 2.17814 2.20109 2.23559 Alpha virt. eigenvalues -- 2.25189 2.26987 2.29231 2.29293 2.31252 Alpha virt. eigenvalues -- 2.32205 2.33641 2.35328 2.38302 2.40532 Alpha virt. eigenvalues -- 2.43013 2.55005 2.55530 2.56672 2.58963 Alpha virt. eigenvalues -- 2.60734 2.63460 2.66736 2.66894 2.67530 Alpha virt. eigenvalues -- 2.68092 2.69577 2.73137 2.75028 2.78249 Alpha virt. eigenvalues -- 2.79290 2.82568 2.85202 2.91334 2.95298 Alpha virt. eigenvalues -- 2.98546 3.06402 3.20067 3.30191 3.34853 Alpha virt. eigenvalues -- 3.90712 3.94064 4.02192 4.07195 4.10397 Alpha virt. eigenvalues -- 4.16300 4.16801 4.20408 4.27945 4.31750 Alpha virt. eigenvalues -- 4.39268 4.45190 4.50874 4.59912 4.69205 Alpha virt. eigenvalues -- 4.73428 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.537586 2 O -0.508482 3 O -0.475170 4 C -0.358167 5 C -0.266181 6 C -0.271958 7 C -0.285317 8 C -0.252842 9 S 0.105062 10 C -0.429596 11 C 0.033804 12 N -0.562233 13 C 0.717766 14 O -0.571954 15 N -0.559394 16 C 0.019633 17 H 0.186669 18 H 0.186527 19 H 0.147017 20 H 0.146635 21 H 0.138958 22 H 0.134622 23 H 0.157935 24 H 0.153603 25 H 0.159017 26 H 0.170967 27 H 0.180277 28 H 0.150221 29 H 0.323856 30 H 0.325976 31 H 0.150193 32 H 0.414969 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.537586 2 O -0.508482 3 O -0.060201 4 C 0.015029 5 C 0.027470 6 C 0.001622 7 C 0.026221 8 C -0.093825 9 S 0.105062 10 C -0.078352 11 C 0.184025 12 N -0.238376 13 C 0.717766 14 O -0.571954 15 N -0.233418 16 C 0.169826 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 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6648.5013 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2793 Y= -3.9708 Z= 2.0431 Tot= 4.4743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.139537804 RMS 0.021869945 Step number 1 out of a maximum of 192 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 0.00547 Eigenvalues --- 0.00676 0.01419 0.02036 0.02346 0.02412 Eigenvalues --- 0.02627 0.02726 0.03277 0.03312 0.03345 Eigenvalues --- 0.03400 0.03715 0.03908 0.03967 0.03977 Eigenvalues --- 0.04079 0.04583 0.04721 0.04737 0.04754 Eigenvalues --- 0.05018 0.05456 0.05853 0.06129 0.06293 Eigenvalues --- 0.07198 0.08098 0.08344 0.08517 0.08553 Eigenvalues --- 0.08757 0.10099 0.10901 0.11075 0.12227 Eigenvalues --- 0.12352 0.12379 0.13255 0.14317 0.15997 Eigenvalues --- 0.15998 0.16000 0.18373 0.18489 0.21966 Eigenvalues --- 0.21974 0.22000 0.22054 0.22189 0.24129 Eigenvalues --- 0.24450 0.24996 0.25000 0.25000 0.26395 Eigenvalues --- 0.26515 0.27456 0.27478 0.27522 0.27785 Eigenvalues --- 0.27852 0.34142 0.34302 0.34336 0.34363 Eigenvalues --- 0.34364 0.34377 0.34384 0.34388 0.34394 Eigenvalues --- 0.34445 0.34482 0.34513 0.34622 0.38161 Eigenvalues --- 0.41551 0.47555 0.61164 0.61205 0.65347 Eigenvalues --- 0.71497 0.76958 0.92231 0.94705 0.95271 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=9.213D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.901D-01. Angle between NR and scaled steps= 50.09 degrees. Angle between quadratic step and forces= 12.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02900605 RMS(Int)= 0.00043075 Iteration 2 RMS(Cart)= 0.00065354 RMS(Int)= 0.00011600 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00011600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30837 0.02391 0.00000 0.01788 0.01788 2.32625 R2 2.31922 0.13954 0.00000 0.10632 0.10632 2.42554 R3 2.74132 0.03970 0.00000 0.05144 0.05144 2.79277 R4 1.66298 0.11679 0.00000 0.10071 0.10071 1.76369 R5 2.93344 -0.00506 0.00000 -0.00762 -0.00762 2.92582 R6 2.06670 0.00174 0.00000 0.00237 0.00237 2.06907 R7 2.06680 0.00119 0.00000 0.00162 0.00162 2.06842 R8 2.92611 -0.00709 0.00000 -0.01062 -0.01062 2.91549 R9 2.06721 0.00227 0.00000 0.00309 0.00309 2.07030 R10 2.06699 0.00235 0.00000 0.00320 0.00320 2.07019 R11 2.93294 -0.00733 0.00000 -0.01102 -0.01102 2.92191 R12 2.06687 0.00335 0.00000 0.00457 0.00457 2.07143 R13 2.06472 0.00448 0.00000 0.00609 0.00609 2.07081 R14 2.93195 -0.00863 0.00000 -0.01297 -0.01297 2.91898 R15 2.06766 0.00162 0.00000 0.00220 0.00220 2.06986 R16 2.06585 0.00327 0.00000 0.00446 0.00446 2.07031 R17 3.41471 0.01416 0.00000 0.02188 0.02190 3.43661 R18 2.92341 -0.00161 0.00000 -0.00252 -0.00255 2.92086 R19 2.07092 0.00239 0.00000 0.00327 0.00327 2.07419 R20 3.40882 0.01463 0.00000 0.02232 0.02236 3.43118 R21 2.92111 0.00528 0.00000 0.00808 0.00807 2.92919 R22 2.06525 0.00287 0.00000 0.00391 0.00391 2.06916 R23 2.06293 0.00104 0.00000 0.00141 0.00141 2.06434 R24 2.61470 0.06357 0.00000 0.07045 0.07035 2.68505 R25 2.91521 0.03505 0.00000 0.03646 0.03587 2.95108 R26 2.06723 0.00395 0.00000 0.00539 0.00539 2.07261 R27 2.40928 0.11034 0.00000 0.10488 0.10533 2.51461 R28 1.76699 0.08227 0.00000 0.08209 0.08209 1.84908 R29 2.30595 0.03170 0.00000 0.02361 0.02361 2.32956 R30 2.40987 0.10992 0.00000 0.10439 0.10482 2.51469 R31 2.62333 0.05972 0.00000 0.06630 0.06617 2.68950 R32 1.76731 0.08158 0.00000 0.08144 0.08144 1.84875 R33 2.06823 0.00582 0.00000 0.00794 0.00794 2.07617 A1 2.04752 0.04006 0.00000 0.06258 0.06258 2.11011 A2 2.09049 0.00033 0.00000 0.00052 0.00052 2.09101 A3 2.14515 -0.04039 0.00000 -0.06310 -0.06310 2.08205 A4 2.11826 -0.03417 0.00000 -0.06211 -0.06211 2.05615 A5 2.02575 0.00114 0.00000 0.00212 0.00212 2.02787 A6 1.87803 -0.00175 0.00000 -0.00347 -0.00348 1.87456 A7 1.88899 -0.00301 0.00000 -0.00591 -0.00592 1.88307 A8 1.89790 0.00202 0.00000 0.00429 0.00429 1.90219 A9 1.89204 0.00327 0.00000 0.00666 0.00666 1.89870 A10 1.87600 -0.00201 0.00000 -0.00436 -0.00439 1.87161 A11 1.99793 -0.00894 0.00000 -0.01453 -0.01451 1.98342 A12 1.89711 0.00275 0.00000 0.00453 0.00455 1.90165 A13 1.89886 0.00279 0.00000 0.00448 0.00449 1.90335 A14 1.88814 0.00350 0.00000 0.00605 0.00606 1.89420 A15 1.89705 0.00303 0.00000 0.00502 0.00502 1.90207 A16 1.88156 -0.00296 0.00000 -0.00529 -0.00531 1.87624 A17 1.97849 -0.00621 0.00000 -0.01007 -0.01006 1.96843 A18 1.90667 0.00208 0.00000 0.00332 0.00332 1.90998 A19 1.88409 0.00254 0.00000 0.00450 0.00451 1.88860 A20 1.90795 0.00166 0.00000 0.00248 0.00248 1.91044 A21 1.90577 0.00236 0.00000 0.00415 0.00416 1.90992 A22 1.87821 -0.00229 0.00000 -0.00417 -0.00418 1.87403 A23 1.99885 -0.00427 0.00000 -0.00695 -0.00695 1.99190 A24 1.89118 0.00205 0.00000 0.00363 0.00362 1.89480 A25 1.90533 0.00180 0.00000 0.00320 0.00320 1.90854 A26 1.88764 0.00057 0.00000 0.00057 0.00058 1.88821 A27 1.90691 0.00136 0.00000 0.00220 0.00220 1.90911 A28 1.86960 -0.00139 0.00000 -0.00248 -0.00248 1.86712 A29 1.96783 0.00099 0.00000 0.00079 0.00080 1.96863 A30 2.04074 -0.00592 0.00000 -0.00608 -0.00596 2.03479 A31 1.86668 0.00319 0.00000 0.00542 0.00539 1.87207 A32 1.82880 0.00346 0.00000 0.00260 0.00248 1.83128 A33 1.86461 -0.00174 0.00000 -0.00046 -0.00041 1.86420 A34 1.88722 0.00013 0.00000 -0.00217 -0.00221 1.88501 A35 1.56456 -0.00180 0.00000 -0.00143 -0.00136 1.56320 A36 1.88268 0.00092 0.00000 -0.00227 -0.00240 1.88028 A37 1.87928 0.00077 0.00000 0.00559 0.00568 1.88497 A38 1.92065 0.00135 0.00000 0.00156 0.00154 1.92219 A39 1.92175 0.00070 0.00000 0.00012 0.00009 1.92184 A40 1.97145 -0.00390 0.00000 -0.00476 -0.00468 1.96677 A41 1.88608 0.00038 0.00000 0.00029 0.00027 1.88635 A42 2.00360 -0.00779 0.00000 -0.00659 -0.00636 1.99723 A43 1.89745 -0.00318 0.00000 -0.00102 -0.00089 1.89655 A44 1.93216 0.00065 0.00000 -0.00437 -0.00447 1.92769 A45 1.77091 0.01307 0.00000 0.00933 0.00891 1.77982 A46 1.90409 0.00116 0.00000 0.00716 0.00724 1.91133 A47 1.95075 -0.00329 0.00000 -0.00370 -0.00369 1.94706 A48 1.97324 0.00385 0.00000 0.00899 0.00910 1.98234 A49 2.15342 0.00284 0.00000 0.00417 0.00412 2.15753 A50 2.15646 -0.00667 0.00000 -0.01313 -0.01318 2.14328 A51 2.17514 0.01853 0.00000 0.02029 0.01998 2.19512 A52 1.92991 -0.03638 0.00000 -0.03950 -0.03887 1.89104 A53 2.17803 0.01784 0.00000 0.01919 0.01888 2.19691 A54 1.96660 0.00482 0.00000 0.00978 0.00988 1.97648 A55 2.15426 -0.00690 0.00000 -0.01303 -0.01308 2.14118 A56 2.16220 0.00208 0.00000 0.00326 0.00321 2.16540 A57 1.89315 -0.00393 0.00000 -0.00226 -0.00211 1.89104 A58 2.05579 -0.01164 0.00000 -0.01288 -0.01262 2.04317 A59 1.92054 0.00164 0.00000 -0.00197 -0.00204 1.91850 A60 1.76630 0.01467 0.00000 0.01157 0.01113 1.77743 A61 1.94607 -0.00262 0.00000 -0.00248 -0.00249 1.94358 A62 1.87735 0.00259 0.00000 0.00887 0.00889 1.88625 D1 -0.00581 0.00008 0.00000 0.00015 0.00015 -0.00566 D2 3.12905 0.00014 0.00000 0.00037 0.00036 3.12941 D3 -3.11470 -0.00011 0.00000 -0.00013 -0.00013 -3.11482 D4 1.03855 -0.00217 0.00000 -0.00449 -0.00447 1.03407 D5 -0.98387 0.00263 0.00000 0.00545 0.00544 -0.97843 D6 0.03379 -0.00030 0.00000 -0.00058 -0.00057 0.03321 D7 -2.09615 -0.00236 0.00000 -0.00493 -0.00492 -2.10107 D8 2.16461 0.00244 0.00000 0.00500 0.00499 2.16960 D9 -3.08623 -0.00055 0.00000 -0.00122 -0.00122 -3.08745 D10 -0.97328 -0.00000 0.00000 0.00016 0.00016 -0.97312 D11 1.07122 -0.00045 0.00000 -0.00114 -0.00114 1.07008 D12 -0.96683 -0.00047 0.00000 -0.00095 -0.00095 -0.96778 D13 1.14612 0.00008 0.00000 0.00044 0.00044 1.14655 D14 -3.09257 -0.00037 0.00000 -0.00087 -0.00086 -3.09343 D15 1.06775 0.00003 0.00000 -0.00016 -0.00016 1.06758 D16 -3.10249 0.00058 0.00000 0.00123 0.00122 -3.10127 D17 -1.05799 0.00013 0.00000 -0.00008 -0.00008 -1.05807 D18 3.10277 0.00068 0.00000 0.00161 0.00161 3.10438 D19 -1.04814 0.00008 0.00000 0.00033 0.00033 -1.04781 D20 0.98942 -0.00012 0.00000 -0.00034 -0.00034 0.98908 D21 0.98489 0.00050 0.00000 0.00098 0.00099 0.98588 D22 3.11716 -0.00010 0.00000 -0.00029 -0.00029 3.11687 D23 -1.12846 -0.00030 0.00000 -0.00097 -0.00096 -1.12942 D24 -1.05369 0.00046 0.00000 0.00125 0.00124 -1.05244 D25 1.07859 -0.00014 0.00000 -0.00002 -0.00003 1.07855 D26 3.11614 -0.00033 0.00000 -0.00070 -0.00070 3.11544 D27 3.13070 -0.00077 0.00000 -0.00182 -0.00182 3.12888 D28 1.02214 -0.00018 0.00000 -0.00062 -0.00062 1.02152 D29 -1.00839 -0.00064 0.00000 -0.00142 -0.00142 -1.00981 D30 0.99915 -0.00040 0.00000 -0.00100 -0.00100 0.99814 D31 -1.10941 0.00019 0.00000 0.00019 0.00020 -1.10922 D32 -3.13994 -0.00026 0.00000 -0.00060 -0.00060 -3.14054 D33 -1.05137 0.00004 0.00000 0.00021 0.00021 -1.05117 D34 3.12325 0.00064 0.00000 0.00141 0.00141 3.12466 D35 1.09272 0.00018 0.00000 0.00062 0.00061 1.09333 D36 3.11074 0.00053 0.00000 -0.00029 -0.00033 3.11041 D37 0.98925 -0.00033 0.00000 0.00034 0.00036 0.98961 D38 -1.12802 0.00096 0.00000 0.00299 0.00301 -1.12501 D39 -1.06192 0.00077 0.00000 0.00021 0.00017 -1.06175 D40 3.09977 -0.00009 0.00000 0.00084 0.00086 3.10063 D41 0.98250 0.00120 0.00000 0.00350 0.00352 0.98602 D42 0.96750 0.00016 0.00000 -0.00123 -0.00127 0.96623 D43 -1.15399 -0.00070 0.00000 -0.00060 -0.00058 -1.15458 D44 3.01192 0.00059 0.00000 0.00205 0.00207 3.01399 D45 -2.97632 -0.00187 0.00000 -0.00054 -0.00045 -2.97678 D46 -0.73870 -0.00618 0.00000 -0.00583 -0.00567 -0.74437 D47 1.26122 -0.00522 0.00000 -0.00730 -0.00721 1.25400 D48 2.84188 0.00212 0.00000 -0.00083 -0.00093 2.84095 D49 0.85135 -0.00682 0.00000 -0.00625 -0.00606 0.84529 D50 -1.30818 -0.00262 0.00000 -0.00657 -0.00661 -1.31479 D51 0.64919 0.00208 0.00000 0.00020 0.00012 0.64930 D52 -1.34134 -0.00686 0.00000 -0.00522 -0.00502 -1.34636 D53 2.78231 -0.00266 0.00000 -0.00554 -0.00557 2.77675 D54 -1.33484 0.00236 0.00000 0.00043 0.00037 -1.33447 D55 2.95782 -0.00657 0.00000 -0.00499 -0.00477 2.95305 D56 0.79829 -0.00238 0.00000 -0.00531 -0.00532 0.79297 D57 0.63407 0.00465 0.00000 0.00504 0.00492 0.63899 D58 -1.43950 0.00290 0.00000 0.00309 0.00303 -1.43647 D59 2.79185 0.00127 0.00000 -0.00135 -0.00146 2.79039 D60 1.62780 0.00504 0.00000 0.00010 -0.00014 1.62767 D61 -0.34115 -0.00470 0.00000 -0.00707 -0.00699 -0.34814 D62 -2.49033 0.00114 0.00000 0.00110 0.00109 -2.48924 D63 -2.60912 0.00688 0.00000 0.00556 0.00534 -2.60378 D64 1.70511 -0.00287 0.00000 -0.00161 -0.00152 1.70359 D65 -0.44407 0.00297 0.00000 0.00656 0.00657 -0.43750 D66 -0.49885 0.00520 0.00000 0.00278 0.00258 -0.49627 D67 -2.46781 -0.00454 0.00000 -0.00439 -0.00427 -2.47208 D68 1.66620 0.00130 0.00000 0.00378 0.00381 1.67001 D69 -1.97070 0.00013 0.00000 0.00199 0.00210 -1.96859 D70 1.18293 -0.00115 0.00000 -0.00145 -0.00139 1.18154 D71 0.07177 0.00085 0.00000 0.00351 0.00359 0.07536 D72 -3.05779 -0.00042 0.00000 0.00007 0.00010 -3.05769 D73 2.13263 0.00413 0.00000 0.00695 0.00698 2.13961 D74 -0.99692 0.00286 0.00000 0.00351 0.00349 -0.99344 D75 -0.19792 0.00186 0.00000 0.00428 0.00429 -0.19363 D76 1.97599 -0.00548 0.00000 -0.00539 -0.00526 1.97073 D77 -2.31541 0.00409 0.00000 0.00980 0.00978 -2.30563 D78 -2.31623 0.00539 0.00000 0.00744 0.00734 -2.30889 D79 -0.14232 -0.00195 0.00000 -0.00223 -0.00221 -0.14453 D80 1.84946 0.00762 0.00000 0.01296 0.01283 1.86230 D81 1.94005 -0.00168 0.00000 -0.00436 -0.00434 1.93572 D82 -2.16922 -0.00901 0.00000 -0.01403 -0.01389 -2.18311 D83 -0.17744 0.00055 0.00000 0.00116 0.00116 -0.17628 D84 -3.08797 -0.00135 0.00000 -0.00436 -0.00438 -3.09235 D85 0.03861 -0.00205 0.00000 -0.00543 -0.00535 0.03326 D86 0.04157 0.00000 0.00000 -0.00077 -0.00079 0.04078 D87 -3.11505 -0.00070 0.00000 -0.00185 -0.00176 -3.11680 D88 -0.14980 0.00293 0.00000 0.00535 0.00523 -0.14456 D89 3.00846 0.00270 0.00000 0.00504 0.00490 3.01336 D90 2.97675 0.00224 0.00000 0.00429 0.00428 2.98102 D91 -0.14818 0.00200 0.00000 0.00397 0.00394 -0.14424 D92 2.24013 0.00087 0.00000 -0.00036 -0.00049 2.23963 D93 0.18071 0.00131 0.00000 0.00082 0.00076 0.18147 D94 -1.86201 -0.00345 0.00000 -0.00510 -0.00514 -1.86715 D95 -0.91822 0.00101 0.00000 -0.00023 -0.00033 -0.91855 D96 -2.97764 0.00145 0.00000 0.00095 0.00092 -2.97672 D97 1.26283 -0.00331 0.00000 -0.00496 -0.00498 1.25785 Item Value Threshold Converged? Maximum Force 0.139538 0.002500 NO RMS Force 0.021870 0.001667 NO Maximum Displacement 0.154976 0.010000 NO RMS Displacement 0.028951 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.230999 0.000000 3 O 1.283540 2.187617 0.000000 4 C 1.477868 2.346921 2.384903 0.000000 5 C 2.569220 3.705136 2.802495 1.548279 0.000000 6 C 3.930281 4.931338 4.333517 2.587130 1.542810 7 C 5.139796 6.251634 5.238866 3.964351 2.572648 8 C 6.488773 7.522959 6.718336 5.180873 3.965052 9 S 7.940327 9.054807 7.954913 6.753900 5.373946 10 C 9.026949 10.040804 9.241983 7.698365 6.512277 11 C 8.491397 9.408197 8.859610 7.111104 6.125926 12 N 9.003802 9.908340 9.326005 7.695555 6.738128 13 C 8.194679 9.088066 8.477547 6.979538 6.070525 14 O 8.695666 9.546879 8.934438 7.591943 6.761340 15 N 6.928043 7.850143 7.225901 5.689351 4.752334 16 C 6.936583 7.858148 7.323364 5.566569 4.605493 17 H 2.085882 2.633321 3.073916 1.094906 2.167743 18 H 2.091911 2.620909 3.101061 1.094561 2.164906 19 H 2.796600 3.972472 2.694463 2.167823 1.095553 20 H 2.838401 3.991594 2.793950 2.169036 1.095497 21 H 4.230590 5.099858 4.797339 2.829924 2.169604 22 H 4.161291 5.036469 4.710731 2.784496 2.153530 23 H 5.276404 6.425320 5.226151 4.244483 2.787675 24 H 5.241544 6.394846 5.169033 4.232400 2.794751 25 H 6.690053 7.660612 7.020560 5.333860 4.251112 26 H 9.310721 10.290534 9.585375 7.947956 6.819605 27 H 9.973001 11.008327 10.127376 8.676188 7.449557 28 H 8.929097 9.759699 9.423305 7.493888 6.663762 29 H 9.971782 10.866636 10.288299 8.666730 7.714346 30 H 6.213522 7.141578 6.457895 5.077622 4.172002 31 H 6.607309 7.407979 7.176199 5.173563 4.482883 32 H 1.906896 2.362418 0.933306 3.230180 3.734058 6 7 8 9 10 6 C 0.000000 7 C 1.546209 0.000000 8 C 2.594089 1.544655 0.000000 9 S 4.222922 2.805308 1.818578 0.000000 10 C 5.121049 4.025024 2.560042 1.815703 0.000000 11 C 4.663883 3.932088 2.519417 2.722831 1.550058 12 N 5.396331 4.680611 3.509742 3.486975 2.498705 13 C 4.899119 4.315607 3.536645 3.788380 3.397488 14 O 5.759661 5.253779 4.672213 4.827471 4.512018 15 N 3.572034 3.084061 2.533070 3.284335 3.348272 16 C 3.160368 2.629053 1.545652 2.672851 2.527992 17 H 2.788596 4.223304 5.273656 6.910796 7.676799 18 H 2.829586 4.270578 5.328663 6.980285 7.811161 19 H 2.157495 2.770331 4.224032 5.425111 6.667946 20 H 2.163289 2.807381 4.244453 5.477774 6.773057 21 H 1.096156 2.172927 2.818214 4.528937 5.233236 22 H 1.095826 2.172305 2.840952 4.522068 5.149676 23 H 2.160756 1.095325 2.154490 2.984438 4.429595 24 H 2.171090 1.095562 2.170145 2.955669 4.311322 25 H 2.841913 2.144039 1.097612 2.380455 2.777735 26 H 5.392427 4.401337 2.909450 2.392584 1.094952 27 H 6.106688 4.930829 3.550332 2.419831 1.092400 28 H 5.142737 4.639283 3.204593 3.612907 2.189408 29 H 6.372658 5.622016 4.403562 4.140020 2.926147 30 H 3.234039 2.923758 2.889685 3.767481 4.180509 31 H 3.001022 3.011847 2.180221 3.640100 3.355508 32 H 5.266521 6.139989 7.633256 8.823875 10.147593 11 12 13 14 15 11 C 0.000000 12 N 1.420867 0.000000 13 C 2.302655 1.330673 0.000000 14 O 3.487209 2.282130 1.232748 0.000000 15 N 2.318681 2.157857 1.330719 2.283217 0.000000 16 C 1.561646 2.319152 2.300267 3.481943 1.423221 17 H 6.887557 7.335386 6.538688 7.052436 5.318578 18 H 7.252984 7.993962 7.427072 8.151287 6.130295 19 H 6.273980 6.682533 5.857090 6.391744 4.602985 20 H 6.618662 7.350951 6.793346 7.551967 5.479506 21 H 4.817875 5.759465 5.469104 6.435876 4.189658 22 H 4.379372 4.923113 4.292688 5.060368 2.997137 23 H 4.659892 5.519943 5.274251 6.226805 4.106841 24 H 4.188775 4.626488 4.032153 4.785400 2.873303 25 H 2.865292 4.115834 4.364269 5.555158 3.421737 26 H 2.183779 3.367037 4.338339 5.493070 4.178135 27 H 2.214103 2.635400 3.655029 4.591690 3.942057 28 H 1.096780 2.064644 3.048654 4.152030 3.115545 29 H 2.125039 0.978492 2.034412 2.587714 3.089601 30 H 3.269284 3.086239 2.033176 2.590609 0.978317 31 H 2.212588 2.981388 2.927868 4.008186 2.050082 32 H 9.774555 10.208093 9.323596 9.724997 8.093409 16 17 18 19 20 16 C 0.000000 17 H 5.347614 0.000000 18 H 5.768812 1.762688 0.000000 19 H 4.765765 2.524247 3.063601 0.000000 20 H 5.181194 3.066448 2.488729 1.766969 0.000000 21 H 3.442993 3.122581 2.631481 3.063094 2.500894 22 H 2.827011 2.537706 3.135357 2.495362 3.055691 23 H 3.537662 4.746928 4.448332 3.081847 2.575802 24 H 2.929749 4.401693 4.778131 2.543118 3.134540 25 H 2.154642 5.509946 5.255319 4.750990 4.397226 26 H 3.088064 7.995682 7.912923 7.131379 6.984707 27 H 3.413207 8.630303 8.844408 7.508952 7.708463 28 H 2.213683 7.224986 7.504843 6.940645 7.170548 29 H 3.272206 8.283134 8.959774 7.638309 8.318557 30 H 2.131341 4.675444 5.657125 3.867173 4.977136 31 H 1.098662 4.854783 5.250400 4.807892 5.147410 32 H 8.238947 3.842225 3.870307 3.560695 3.660711 21 22 23 24 25 21 H 0.000000 22 H 1.766284 0.000000 23 H 2.509684 3.065453 0.000000 24 H 3.073482 2.514897 1.760910 0.000000 25 H 2.627280 3.227465 2.423068 3.050609 0.000000 26 H 5.284271 5.525928 4.653141 4.906567 2.693551 27 H 6.290169 6.098485 5.307037 5.058845 3.850985 28 H 5.097553 4.808005 5.343846 5.052717 3.222935 29 H 6.711898 5.892334 6.419873 5.542544 4.946712 30 H 4.043054 2.594586 3.975928 2.489194 3.836911 31 H 3.066825 2.486775 3.934894 3.493697 2.397404 32 H 5.716390 5.622662 6.087437 6.021915 7.941897 26 27 28 29 30 26 H 0.000000 27 H 1.770501 0.000000 28 H 2.352462 2.796636 0.000000 29 H 3.730324 2.718668 2.497401 0.000000 30 H 4.998774 4.785353 4.049508 3.976138 0.000000 31 H 3.672437 4.286743 2.371630 3.875809 2.563654 32 H 10.500589 11.017687 10.348834 11.164527 7.295063 31 32 31 H 0.000000 32 H 8.096083 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.197053 0.332044 0.051071 2 8 0 6.130800 0.839735 0.672138 3 8 0 5.360929 -0.104874 -1.144639 4 6 0 3.864809 0.228820 0.682391 5 6 0 2.761022 -0.456831 -0.159455 6 6 0 1.377673 -0.465564 0.523576 7 6 0 0.279795 -1.107598 -0.355752 8 6 0 -1.115385 -1.148621 0.305873 9 16 0 -2.388625 -1.862987 -0.778454 10 6 0 -3.666257 -1.342576 0.402058 11 6 0 -3.236754 0.025956 0.989702 12 7 0 -3.765756 1.152209 0.303717 13 6 0 -2.842742 1.871255 -0.330088 14 8 0 -3.044901 2.916534 -0.951531 15 7 0 -1.662524 1.280096 -0.161478 16 6 0 -1.701022 0.204490 0.769730 17 1 0 3.541942 1.244394 0.933754 18 1 0 3.980288 -0.317171 1.623997 19 1 0 2.671782 0.062493 -1.119963 20 1 0 3.061081 -1.489229 -0.369772 21 1 0 1.444473 -1.004460 1.475777 22 1 0 1.102193 0.570104 0.752348 23 1 0 0.577384 -2.135347 -0.590080 24 1 0 0.215289 -0.568388 -1.307249 25 1 0 -1.040830 -1.804486 1.182819 26 1 0 -3.718755 -2.093866 1.196871 27 1 0 -4.640083 -1.302351 -0.091279 28 1 0 -3.501427 0.086737 2.052332 29 1 0 -4.715652 1.387005 0.299629 30 1 0 -0.853295 1.574082 -0.626047 31 1 0 -1.200386 0.533030 1.690861 32 1 0 6.208188 -0.020291 -1.526813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9255896 0.1705840 0.1546165 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1225.3434690346 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.07835516 A.U. after 13 cycles Convg = 0.7449D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.056097930 RMS 0.008794035 Step number 2 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.81D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00550 Eigenvalues --- 0.00679 0.01419 0.02069 0.02340 0.02408 Eigenvalues --- 0.02630 0.02704 0.03306 0.03345 0.03373 Eigenvalues --- 0.03442 0.03749 0.03939 0.03943 0.03977 Eigenvalues --- 0.04125 0.04600 0.04725 0.04745 0.04758 Eigenvalues --- 0.05037 0.05422 0.05865 0.06074 0.06247 Eigenvalues --- 0.07199 0.08086 0.08260 0.08394 0.08494 Eigenvalues --- 0.08854 0.10140 0.10884 0.11032 0.12165 Eigenvalues --- 0.12263 0.12337 0.13273 0.14260 0.15765 Eigenvalues --- 0.15997 0.16000 0.18415 0.18435 0.21944 Eigenvalues --- 0.21957 0.21963 0.22041 0.22141 0.24108 Eigenvalues --- 0.24387 0.24770 0.24995 0.25742 0.26405 Eigenvalues --- 0.26669 0.27446 0.27483 0.27525 0.27790 Eigenvalues --- 0.27866 0.34142 0.34312 0.34336 0.34363 Eigenvalues --- 0.34369 0.34378 0.34385 0.34388 0.34394 Eigenvalues --- 0.34446 0.34483 0.34514 0.34623 0.38076 Eigenvalues --- 0.41815 0.47966 0.61184 0.62445 0.63671 Eigenvalues --- 0.71432 0.76043 0.88193 0.94990 1.00351 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.65963 -0.65963 Cosine: 0.991 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.06582088 RMS(Int)= 0.00163587 Iteration 2 RMS(Cart)= 0.00375481 RMS(Int)= 0.00014238 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00014232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014232 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.32625 -0.01058 0.00654 -0.01903 -0.01249 2.31376 R2 2.42554 0.05610 0.03890 0.00358 0.04248 2.46802 R3 2.79277 0.02125 0.01882 0.01462 0.03344 2.82621 R4 1.76369 0.04027 0.03685 -0.00457 0.03228 1.79597 R5 2.92582 -0.00408 -0.00279 -0.00716 -0.00994 2.91588 R6 2.06907 0.00108 0.00087 0.00109 0.00196 2.07103 R7 2.06842 0.00083 0.00059 0.00099 0.00159 2.07001 R8 2.91549 -0.00395 -0.00389 -0.00405 -0.00793 2.90755 R9 2.07030 0.00099 0.00113 0.00031 0.00144 2.07174 R10 2.07019 0.00109 0.00117 0.00050 0.00167 2.07186 R11 2.92191 -0.00416 -0.00403 -0.00447 -0.00850 2.91341 R12 2.07143 0.00190 0.00167 0.00164 0.00331 2.07474 R13 2.07081 0.00234 0.00223 0.00166 0.00389 2.07470 R14 2.91898 -0.00528 -0.00475 -0.00654 -0.01128 2.90769 R15 2.06986 0.00096 0.00081 0.00092 0.00172 2.07159 R16 2.07031 0.00164 0.00163 0.00103 0.00266 2.07298 R17 3.43661 0.00936 0.00801 0.01617 0.02431 3.46092 R18 2.92086 -0.00183 -0.00093 -0.00167 -0.00276 2.91810 R19 2.07419 0.00121 0.00120 0.00078 0.00198 2.07616 R20 3.43118 0.00893 0.00818 0.00827 0.01660 3.44779 R21 2.92919 0.00156 0.00295 -0.00359 -0.00062 2.92857 R22 2.06916 0.00134 0.00143 0.00064 0.00207 2.07123 R23 2.06434 0.00030 0.00052 -0.00026 0.00025 2.06459 R24 2.68505 0.02529 0.02574 0.00201 0.02777 2.71282 R25 2.95108 0.01199 0.01313 -0.00156 0.01103 2.96211 R26 2.07261 0.00092 0.00197 -0.00159 0.00038 2.07299 R27 2.51461 0.04308 0.03854 0.00100 0.03988 2.55448 R28 1.84908 0.02800 0.03004 -0.00480 0.02524 1.87432 R29 2.32956 -0.00590 0.00864 -0.01723 -0.00859 2.32097 R30 2.51469 0.04300 0.03836 0.00130 0.03988 2.55457 R31 2.68950 0.02365 0.02421 0.00248 0.02654 2.71604 R32 1.84875 0.02758 0.02980 -0.00504 0.02476 1.87351 R33 2.07617 0.00170 0.00291 -0.00143 0.00148 2.07765 A1 2.11011 0.01386 0.02290 -0.00585 0.01705 2.12715 A2 2.09101 0.00938 0.00019 0.03408 0.03426 2.12528 A3 2.08205 -0.02324 -0.02309 -0.02820 -0.05129 2.03076 A4 2.05615 -0.02957 -0.02273 -0.09375 -0.11647 1.93967 A5 2.02787 0.00178 0.00078 0.00736 0.00814 2.03601 A6 1.87456 -0.00208 -0.00127 -0.01011 -0.01150 1.86306 A7 1.88307 -0.00304 -0.00217 -0.01394 -0.01623 1.86684 A8 1.90219 0.00181 0.00157 0.01162 0.01319 1.91538 A9 1.89870 0.00274 0.00244 0.01412 0.01658 1.91528 A10 1.87161 -0.00158 -0.00161 -0.01110 -0.01299 1.85862 A11 1.98342 -0.00597 -0.00531 -0.00885 -0.01412 1.96930 A12 1.90165 0.00183 0.00166 0.00454 0.00625 1.90791 A13 1.90335 0.00186 0.00164 0.00192 0.00358 1.90693 A14 1.89420 0.00254 0.00222 0.00859 0.01083 1.90503 A15 1.90207 0.00208 0.00184 0.00387 0.00570 1.90777 A16 1.87624 -0.00222 -0.00194 -0.01033 -0.01231 1.86394 A17 1.96843 -0.00345 -0.00368 -0.00242 -0.00612 1.96231 A18 1.90998 0.00114 0.00121 -0.00091 0.00029 1.91027 A19 1.88860 0.00167 0.00165 0.00821 0.00986 1.89846 A20 1.91044 0.00087 0.00091 -0.00217 -0.00127 1.90917 A21 1.90992 0.00149 0.00152 0.00701 0.00853 1.91846 A22 1.87403 -0.00166 -0.00153 -0.01004 -0.01156 1.86247 A23 1.99190 -0.00209 -0.00254 -0.00054 -0.00308 1.98882 A24 1.89480 0.00109 0.00133 0.00152 0.00284 1.89764 A25 1.90854 0.00116 0.00117 0.00520 0.00637 1.91491 A26 1.88821 0.00022 0.00021 -0.00184 -0.00163 1.88659 A27 1.90911 0.00062 0.00081 0.00137 0.00218 1.91129 A28 1.86712 -0.00097 -0.00091 -0.00624 -0.00716 1.85996 A29 1.96863 0.00001 0.00029 -0.00875 -0.00832 1.96030 A30 2.03479 -0.00200 -0.00218 -0.00587 -0.00777 2.02702 A31 1.87207 0.00225 0.00197 0.01035 0.01220 1.88427 A32 1.83128 0.00116 0.00091 0.00676 0.00721 1.83849 A33 1.86420 -0.00034 -0.00015 0.00918 0.00918 1.87338 A34 1.88501 -0.00109 -0.00081 -0.01087 -0.01169 1.87332 A35 1.56320 -0.00153 -0.00050 0.00242 0.00193 1.56512 A36 1.88028 -0.00033 -0.00088 -0.00213 -0.00335 1.87692 A37 1.88497 0.00191 0.00208 0.01632 0.01846 1.90342 A38 1.92219 0.00029 0.00056 -0.00608 -0.00551 1.91668 A39 1.92184 -0.00021 0.00003 0.00124 0.00124 1.92308 A40 1.96677 -0.00189 -0.00171 -0.01035 -0.01198 1.95479 A41 1.88635 0.00040 0.00010 0.00215 0.00222 1.88857 A42 1.99723 -0.00324 -0.00233 0.00375 0.00186 1.99909 A43 1.89655 -0.00016 -0.00033 0.00567 0.00518 1.90173 A44 1.92769 -0.00075 -0.00164 -0.01405 -0.01576 1.91193 A45 1.77982 0.00416 0.00326 -0.00115 0.00176 1.78158 A46 1.91133 0.00196 0.00265 0.01290 0.01553 1.92686 A47 1.94706 -0.00175 -0.00135 -0.00629 -0.00760 1.93946 A48 1.98234 0.00343 0.00333 0.00812 0.01134 1.99368 A49 2.15753 0.00195 0.00151 0.00638 0.00792 2.16546 A50 2.14328 -0.00537 -0.00482 -0.01445 -0.01923 2.12404 A51 2.19512 0.00820 0.00731 0.00468 0.01192 2.20704 A52 1.89104 -0.01618 -0.01422 -0.00964 -0.02376 1.86728 A53 2.19691 0.00797 0.00691 0.00483 0.01167 2.20858 A54 1.97648 0.00384 0.00361 0.01097 0.01426 1.99074 A55 2.14118 -0.00548 -0.00479 -0.01576 -0.02046 2.12072 A56 2.16540 0.00164 0.00117 0.00505 0.00632 2.17172 A57 1.89104 -0.00065 -0.00077 0.00867 0.00777 1.89881 A58 2.04317 -0.00553 -0.00462 -0.01886 -0.02321 2.01996 A59 1.91850 0.00016 -0.00075 -0.00560 -0.00614 1.91236 A60 1.77743 0.00481 0.00407 -0.00169 0.00213 1.77956 A61 1.94358 -0.00131 -0.00091 -0.00994 -0.01094 1.93263 A62 1.88625 0.00272 0.00325 0.02698 0.03026 1.91651 D1 -0.00566 0.00005 0.00005 -0.00035 -0.00028 -0.00594 D2 3.12941 0.00018 0.00013 0.00355 0.00367 3.13309 D3 -3.11482 -0.00007 -0.00005 0.00241 0.00238 -3.11244 D4 1.03407 -0.00203 -0.00164 -0.00990 -0.01141 1.02267 D5 -0.97843 0.00238 0.00199 0.01509 0.01695 -0.96149 D6 0.03321 -0.00022 -0.00021 -0.00129 -0.00150 0.03171 D7 -2.10107 -0.00218 -0.00180 -0.01361 -0.01529 -2.11636 D8 2.16960 0.00223 0.00183 0.01138 0.01307 2.18267 D9 -3.08745 -0.00049 -0.00045 -0.03383 -0.03427 -3.12172 D10 -0.97312 0.00010 0.00006 -0.02547 -0.02541 -0.99853 D11 1.07008 -0.00048 -0.00042 -0.03421 -0.03462 1.03546 D12 -0.96778 -0.00055 -0.00035 -0.03283 -0.03317 -1.00095 D13 1.14655 0.00004 0.00016 -0.02446 -0.02431 1.12225 D14 -3.09343 -0.00054 -0.00032 -0.03320 -0.03352 -3.12695 D15 1.06758 0.00009 -0.00006 -0.03181 -0.03187 1.03571 D16 -3.10127 0.00068 0.00045 -0.02345 -0.02301 -3.12428 D17 -1.05807 0.00010 -0.00003 -0.03219 -0.03222 -1.09029 D18 3.10438 0.00061 0.00059 0.02744 0.02802 3.13240 D19 -1.04781 0.00020 0.00012 0.02236 0.02248 -1.02534 D20 0.98908 -0.00022 -0.00013 0.01450 0.01436 1.00344 D21 0.98588 0.00039 0.00036 0.02132 0.02170 1.00758 D22 3.11687 -0.00002 -0.00011 0.01624 0.01615 3.13303 D23 -1.12942 -0.00044 -0.00035 0.00838 0.00804 -1.12138 D24 -1.05244 0.00048 0.00046 0.02674 0.02718 -1.02526 D25 1.07855 0.00007 -0.00001 0.02166 0.02164 1.10019 D26 3.11544 -0.00035 -0.00026 0.01380 0.01353 3.12897 D27 3.12888 -0.00070 -0.00067 -0.04474 -0.04540 3.08348 D28 1.02152 -0.00039 -0.00023 -0.04312 -0.04334 0.97818 D29 -1.00981 -0.00049 -0.00052 -0.03938 -0.03989 -1.04970 D30 0.99814 -0.00044 -0.00037 -0.04037 -0.04074 0.95740 D31 -1.10922 -0.00013 0.00007 -0.03875 -0.03868 -1.14790 D32 -3.14054 -0.00023 -0.00022 -0.03501 -0.03523 3.10741 D33 -1.05117 0.00019 0.00008 -0.03105 -0.03097 -1.08214 D34 3.12466 0.00050 0.00052 -0.02943 -0.02891 3.09575 D35 1.09333 0.00040 0.00022 -0.02569 -0.02546 1.06787 D36 3.11041 0.00012 -0.00012 0.08300 0.08276 -3.09002 D37 0.98961 0.00011 0.00013 0.08578 0.08598 1.07559 D38 -1.12501 0.00113 0.00110 0.09584 0.09699 -1.02802 D39 -1.06175 0.00031 0.00006 0.08326 0.08321 -0.97854 D40 3.10063 0.00030 0.00032 0.08604 0.08643 -3.09612 D41 0.98602 0.00132 0.00129 0.09610 0.09743 1.08345 D42 0.96623 -0.00039 -0.00047 0.07555 0.07497 1.04119 D43 -1.15458 -0.00039 -0.00021 0.07833 0.07819 -1.07639 D44 3.01399 0.00063 0.00076 0.08839 0.08920 3.10319 D45 -2.97678 -0.00009 -0.00017 0.03298 0.03295 -2.94383 D46 -0.74437 -0.00177 -0.00207 0.02470 0.02287 -0.72150 D47 1.25400 -0.00263 -0.00264 0.01944 0.01693 1.27093 D48 2.84095 -0.00030 -0.00034 -0.05251 -0.05292 2.78803 D49 0.84529 -0.00266 -0.00222 -0.04530 -0.04729 0.79800 D50 -1.31479 -0.00222 -0.00242 -0.06268 -0.06525 -1.38004 D51 0.64930 0.00013 0.00004 -0.04246 -0.04250 0.60680 D52 -1.34636 -0.00224 -0.00184 -0.03525 -0.03687 -1.38323 D53 2.77675 -0.00180 -0.00204 -0.05263 -0.05483 2.72192 D54 -1.33447 0.00044 0.00013 -0.05138 -0.05120 -1.38567 D55 2.95305 -0.00193 -0.00175 -0.04417 -0.04557 2.90748 D56 0.79297 -0.00148 -0.00195 -0.06156 -0.06353 0.72945 D57 0.63899 0.00163 0.00180 -0.00023 0.00140 0.64039 D58 -1.43647 0.00103 0.00111 -0.00942 -0.00837 -1.44483 D59 2.79039 -0.00074 -0.00053 -0.01816 -0.01880 2.77160 D60 1.62767 0.00045 -0.00005 -0.02222 -0.02235 1.60532 D61 -0.34814 -0.00276 -0.00256 -0.02653 -0.02891 -0.37706 D62 -2.48924 0.00001 0.00040 -0.01343 -0.01289 -2.50212 D63 -2.60378 0.00242 0.00195 -0.00320 -0.00144 -2.60522 D64 1.70359 -0.00078 -0.00055 -0.00751 -0.00800 1.69559 D65 -0.43750 0.00198 0.00240 0.00559 0.00802 -0.42948 D66 -0.49627 0.00151 0.00094 -0.00656 -0.00578 -0.50205 D67 -2.47208 -0.00169 -0.00156 -0.01087 -0.01235 -2.48443 D68 1.67001 0.00107 0.00139 0.00223 0.00368 1.67369 D69 -1.96859 0.00051 0.00077 -0.00176 -0.00064 -1.96924 D70 1.18154 -0.00072 -0.00051 -0.00892 -0.00920 1.17234 D71 0.07536 0.00136 0.00131 0.00607 0.00754 0.08289 D72 -3.05769 0.00014 0.00004 -0.00110 -0.00102 -3.05871 D73 2.13961 0.00235 0.00255 0.00383 0.00651 2.14612 D74 -0.99344 0.00113 0.00128 -0.00334 -0.00205 -0.99549 D75 -0.19363 0.00156 0.00157 0.04250 0.04422 -0.14940 D76 1.97073 -0.00253 -0.00192 0.02391 0.02222 1.99295 D77 -2.30563 0.00261 0.00358 0.04994 0.05357 -2.25206 D78 -2.30889 0.00318 0.00269 0.03624 0.03879 -2.27010 D79 -0.14453 -0.00091 -0.00081 0.01764 0.01678 -0.12775 D80 1.86230 0.00423 0.00470 0.04368 0.04814 1.91043 D81 1.93572 -0.00061 -0.00159 0.02465 0.02314 1.95886 D82 -2.18311 -0.00470 -0.00508 0.00606 0.00114 -2.18197 D83 -0.17628 0.00044 0.00042 0.03209 0.03249 -0.14379 D84 -3.09235 -0.00165 -0.00160 -0.02063 -0.02222 -3.11457 D85 0.03326 -0.00208 -0.00196 -0.02910 -0.03069 0.00257 D86 0.04078 -0.00040 -0.00029 -0.01342 -0.01374 0.02704 D87 -3.11680 -0.00083 -0.00064 -0.02188 -0.02221 -3.13901 D88 -0.14456 0.00210 0.00191 0.04177 0.04331 -0.10125 D89 3.01336 0.00195 0.00179 0.02482 0.02628 3.03964 D90 2.98102 0.00167 0.00156 0.03329 0.03483 3.01585 D91 -0.14424 0.00153 0.00144 0.01635 0.01780 -0.12644 D92 2.23963 -0.00006 -0.00018 -0.03563 -0.03625 2.20338 D93 0.18147 0.00023 0.00028 -0.03557 -0.03556 0.14590 D94 -1.86715 -0.00169 -0.00188 -0.03449 -0.03676 -1.90391 D95 -0.91855 0.00001 -0.00012 -0.01863 -0.01894 -0.93749 D96 -2.97672 0.00030 0.00034 -0.01857 -0.01825 -2.99497 D97 1.25785 -0.00162 -0.00182 -0.01749 -0.01944 1.23841 Item Value Threshold Converged? Maximum Force 0.056098 0.002500 NO RMS Force 0.008794 0.001667 NO Maximum Displacement 0.278241 0.010000 NO RMS Displacement 0.066567 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.224390 0.000000 3 O 1.306020 2.212182 0.000000 4 C 1.495565 2.379928 2.382548 0.000000 5 C 2.586143 3.725282 2.775695 1.543017 0.000000 6 C 3.935626 4.944314 4.303817 2.567239 1.538611 7 C 5.145194 6.259977 5.202069 3.941495 2.560178 8 C 6.484528 7.524296 6.675709 5.149313 3.946458 9 S 7.942625 9.060424 7.911530 6.728986 5.356723 10 C 9.051438 10.075394 9.222158 7.696231 6.514267 11 C 8.551652 9.490770 8.869986 7.144904 6.145485 12 N 9.088533 10.028055 9.347063 7.752077 6.754416 13 C 8.294543 9.228892 8.506248 7.051264 6.085836 14 O 8.812718 9.717156 8.968981 7.679267 6.769863 15 N 7.001066 7.952526 7.242917 5.730176 4.755256 16 C 6.994760 7.935228 7.337304 5.596171 4.625104 17 H 2.093393 2.660493 3.076174 1.095943 2.173593 18 H 2.095830 2.642633 3.100240 1.095401 2.173113 19 H 2.828058 4.000237 2.685434 2.168379 1.096316 20 H 2.842532 3.997729 2.737360 2.167709 1.096380 21 H 4.214317 5.091813 4.752645 2.798446 2.167426 22 H 4.184778 5.071200 4.708321 2.778064 2.158695 23 H 5.251425 6.401627 5.146578 4.205035 2.757786 24 H 5.287589 6.440941 5.177772 4.237875 2.805574 25 H 6.628017 7.596606 6.934352 5.247886 4.202727 26 H 9.324560 10.306832 9.565090 7.938115 6.831943 27 H 9.999749 11.048010 10.104582 8.675343 7.445335 28 H 8.996696 9.850875 9.445458 7.537887 6.697571 29 H 10.071525 11.004970 10.320130 8.738994 7.741938 30 H 6.284076 7.239985 6.474244 5.113817 4.167256 31 H 6.699459 7.521328 7.230282 5.240106 4.541021 32 H 1.871902 2.300411 0.950389 3.210254 3.725972 6 7 8 9 10 6 C 0.000000 7 C 1.541709 0.000000 8 C 2.582718 1.538684 0.000000 9 S 4.219390 2.803909 1.831442 0.000000 10 C 5.133689 4.029069 2.577794 1.824490 0.000000 11 C 4.692744 3.923365 2.530042 2.726652 1.549731 12 N 5.425497 4.645618 3.513442 3.486533 2.512065 13 C 4.930909 4.267014 3.543843 3.802171 3.434115 14 O 5.786501 5.185041 4.667886 4.825221 4.540794 15 N 3.581786 3.031143 2.525404 3.313573 3.380164 16 C 3.184929 2.616420 1.544191 2.689756 2.537178 17 H 2.792503 4.227697 5.282770 6.944190 7.728394 18 H 2.807649 4.242958 5.276104 6.921390 7.779356 19 H 2.162389 2.776746 4.234625 5.456278 6.702122 20 H 2.164457 2.787182 4.208649 5.414223 6.743107 21 H 1.097906 2.169338 2.788949 4.489676 5.224430 22 H 1.097886 2.176136 2.851956 4.565458 5.195740 23 H 2.159590 1.096238 2.148719 2.934931 4.419359 24 H 2.172860 1.096972 2.167542 2.988662 4.311978 25 H 2.796961 2.148764 1.098659 2.400086 2.813198 26 H 5.413076 4.435520 2.944168 2.415784 1.096046 27 H 6.115113 4.923358 3.562659 2.423631 1.092534 28 H 5.183145 4.645771 3.220126 3.614584 2.177737 29 H 6.415562 5.599147 4.422954 4.146820 2.950613 30 H 3.236391 2.871137 2.894351 3.822223 4.232822 31 H 3.057528 3.024645 2.175010 3.644109 3.340107 32 H 5.252485 6.136543 7.619659 8.821198 10.160328 11 12 13 14 15 11 C 0.000000 12 N 1.435563 0.000000 13 C 2.341139 1.351775 0.000000 14 O 3.522472 2.304073 1.228203 0.000000 15 N 2.335924 2.173122 1.351821 2.305008 0.000000 16 C 1.567480 2.336545 2.340399 3.519905 1.437266 17 H 6.970346 7.451302 6.673258 7.212441 5.412070 18 H 7.270884 8.040905 7.495308 8.238932 6.160930 19 H 6.303018 6.697789 5.860454 6.379609 4.605547 20 H 6.614770 7.331881 6.768639 7.510350 5.452445 21 H 4.848888 5.801146 5.521229 6.488555 4.209466 22 H 4.436196 4.996835 4.379830 5.154222 3.053452 23 H 4.648896 5.466896 5.199588 6.118837 4.040903 24 H 4.142702 4.536159 3.910983 4.636686 2.763272 25 H 2.894256 4.142551 4.389168 5.569391 3.412589 26 H 2.185211 3.382963 4.377921 5.525835 4.206161 27 H 2.205424 2.634688 3.678749 4.608471 3.971390 28 H 1.096981 2.088568 3.096080 4.204217 3.128253 29 H 2.154060 0.991847 2.054279 2.606812 3.115911 30 H 3.300907 3.112815 2.052120 2.607655 0.991421 31 H 2.210403 3.013948 3.000477 4.091838 2.084574 32 H 9.811161 10.260033 9.384470 9.794828 8.140955 16 17 18 19 20 16 C 0.000000 17 H 5.420066 0.000000 18 H 5.782592 1.755721 0.000000 19 H 4.795037 2.527519 3.073241 0.000000 20 H 5.182750 3.073336 2.514259 1.760285 0.000000 21 H 3.466945 3.115684 2.592074 3.068148 2.511760 22 H 2.877187 2.553208 3.116890 2.507457 3.063437 23 H 3.527660 4.735184 4.416934 3.062027 2.533307 24 H 2.883485 4.423868 4.778042 2.573533 3.138374 25 H 2.145337 5.455450 5.143945 4.735204 4.351428 26 H 3.094449 8.029962 7.870991 7.177016 6.978811 27 H 3.419682 8.689125 8.813349 7.537726 7.664401 28 H 2.213522 7.309618 7.537415 6.976061 7.192796 29 H 3.303487 8.417114 9.024208 7.662079 8.308250 30 H 2.158699 4.760587 5.685118 3.858232 4.943965 31 H 1.099443 4.956000 5.302779 4.866251 5.197789 32 H 8.276976 3.818647 3.841158 3.583488 3.631938 21 22 23 24 25 21 H 0.000000 22 H 1.761812 0.000000 23 H 2.523288 3.070317 0.000000 24 H 3.075375 2.515819 1.758095 0.000000 25 H 2.554461 3.184156 2.465229 3.058725 0.000000 26 H 5.280341 5.562437 4.695722 4.938731 2.751333 27 H 6.278243 6.147767 5.275363 5.047420 3.885821 28 H 5.148678 4.860359 5.364509 5.014942 3.258683 29 H 6.770032 5.980269 6.375852 5.461483 4.995090 30 H 4.056938 2.643872 3.906290 2.376098 3.828523 31 H 3.127493 2.554542 3.962627 3.471195 2.360023 32 H 5.675880 5.629692 6.044061 6.074480 7.876454 26 27 28 29 30 26 H 0.000000 27 H 1.772919 0.000000 28 H 2.336626 2.778545 0.000000 29 H 3.758622 2.723550 2.539092 0.000000 30 H 5.046243 4.837649 4.073125 4.011660 0.000000 31 H 3.641885 4.273115 2.356616 3.920994 2.608709 32 H 10.507247 11.031910 10.389892 11.228081 7.343201 31 32 31 H 0.000000 32 H 8.163620 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.236946 0.313883 0.075703 2 8 0 6.198610 0.727843 0.710504 3 8 0 5.341465 -0.053857 -1.173109 4 6 0 3.876899 0.205137 0.688208 5 6 0 2.758573 -0.368798 -0.206692 6 6 0 1.392902 -0.415528 0.500473 7 6 0 0.279984 -0.978216 -0.405983 8 6 0 -1.084209 -1.116232 0.292213 9 16 0 -2.350062 -1.868053 -0.797079 10 6 0 -3.642672 -1.409956 0.406278 11 6 0 -3.257008 -0.033395 1.004617 12 7 0 -3.814877 1.094485 0.313596 13 6 0 -2.901900 1.863569 -0.320658 14 8 0 -3.127235 2.891590 -0.953809 15 7 0 -1.691604 1.303579 -0.099262 16 6 0 -1.717887 0.192484 0.812061 17 1 0 3.601385 1.210673 1.025966 18 1 0 3.980585 -0.408216 1.589847 19 1 0 2.672735 0.239447 -1.114755 20 1 0 3.035378 -1.379940 -0.527660 21 1 0 1.471127 -1.030939 1.406315 22 1 0 1.130454 0.598511 0.829412 23 1 0 0.582860 -1.970307 -0.760607 24 1 0 0.173458 -0.346738 -1.296620 25 1 0 -0.956966 -1.783754 1.155506 26 1 0 -3.680960 -2.168479 1.196528 27 1 0 -4.616425 -1.382913 -0.088398 28 1 0 -3.530932 -0.005028 2.066468 29 1 0 -4.782992 1.308953 0.290859 30 1 0 -0.872971 1.647839 -0.539989 31 1 0 -1.244649 0.478720 1.762267 32 1 0 6.231790 0.052275 -1.488223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9350887 0.1686192 0.1536921 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1221.3928573372 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.09391864 A.U. after 13 cycles Convg = 0.5119D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.037358013 RMS 0.004909790 Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00554 Eigenvalues --- 0.00654 0.01419 0.02060 0.02325 0.02400 Eigenvalues --- 0.02635 0.02670 0.03304 0.03310 0.03417 Eigenvalues --- 0.03451 0.03798 0.03865 0.03976 0.04004 Eigenvalues --- 0.04188 0.04630 0.04717 0.04738 0.04742 Eigenvalues --- 0.05100 0.05315 0.05900 0.06021 0.06223 Eigenvalues --- 0.07179 0.08078 0.08229 0.08291 0.08481 Eigenvalues --- 0.08976 0.10256 0.10840 0.10971 0.12142 Eigenvalues --- 0.12186 0.12325 0.13337 0.14281 0.15824 Eigenvalues --- 0.16000 0.16066 0.18286 0.18470 0.21865 Eigenvalues --- 0.21933 0.21951 0.22024 0.22198 0.24157 Eigenvalues --- 0.24296 0.24624 0.24988 0.26052 0.26535 Eigenvalues --- 0.26708 0.27370 0.27493 0.27539 0.27797 Eigenvalues --- 0.27878 0.34142 0.34309 0.34333 0.34363 Eigenvalues --- 0.34367 0.34376 0.34379 0.34389 0.34392 Eigenvalues --- 0.34454 0.34488 0.34517 0.34623 0.37535 Eigenvalues --- 0.41905 0.48656 0.56256 0.61185 0.62614 Eigenvalues --- 0.71396 0.74802 0.87121 0.94989 1.00895 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.933 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.05052 -1.05052 Cosine: 0.933 > 0.500 Length: 1.072 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.05312741 RMS(Int)= 0.00131754 Iteration 2 RMS(Cart)= 0.00203203 RMS(Int)= 0.00032296 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00032295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032295 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31376 -0.00911 -0.01312 -0.00945 -0.02257 2.29119 R2 2.46802 0.03736 0.04463 0.02513 0.06976 2.53778 R3 2.82621 0.01164 0.03513 0.00804 0.04317 2.86938 R4 1.79597 0.02388 0.03391 0.01317 0.04708 1.84306 R5 2.91588 -0.00329 -0.01045 -0.01009 -0.02054 2.89534 R6 2.07103 0.00089 0.00206 0.00224 0.00430 2.07534 R7 2.07001 0.00083 0.00167 0.00259 0.00426 2.07427 R8 2.90755 -0.00189 -0.00834 0.00015 -0.00819 2.89937 R9 2.07174 0.00041 0.00151 -0.00041 0.00110 2.07284 R10 2.07186 0.00043 0.00175 -0.00056 0.00119 2.07305 R11 2.91341 -0.00201 -0.00893 -0.00005 -0.00899 2.90442 R12 2.07474 0.00094 0.00347 0.00020 0.00367 2.07841 R13 2.07470 0.00111 0.00409 -0.00006 0.00403 2.07874 R14 2.90769 -0.00281 -0.01185 -0.00207 -0.01393 2.89376 R15 2.07159 0.00062 0.00181 0.00094 0.00276 2.07435 R16 2.07298 0.00035 0.00280 -0.00264 0.00015 2.07313 R17 3.46092 0.00475 0.02554 0.00148 0.02738 3.48830 R18 2.91810 0.00071 -0.00290 0.01251 0.00931 2.92741 R19 2.07616 0.00051 0.00208 -0.00045 0.00163 2.07779 R20 3.44779 0.00415 0.01744 -0.00090 0.01685 3.46463 R21 2.92857 0.00074 -0.00065 -0.00108 -0.00175 2.92682 R22 2.07123 0.00037 0.00217 -0.00162 0.00055 2.07177 R23 2.06459 0.00027 0.00027 0.00073 0.00100 2.06559 R24 2.71282 0.01067 0.02917 -0.00678 0.02260 2.73543 R25 2.96211 0.00742 0.01158 0.00857 0.01922 2.98133 R26 2.07299 0.00058 0.00040 0.00068 0.00108 2.07408 R27 2.55448 0.02357 0.04189 0.01003 0.05249 2.60698 R28 1.87432 0.01437 0.02651 0.00344 0.02995 1.90427 R29 2.32097 -0.00649 -0.00902 -0.00841 -0.01743 2.30354 R30 2.55457 0.02344 0.04189 0.01002 0.05210 2.60667 R31 2.71604 0.01004 0.02788 -0.00576 0.02172 2.73776 R32 1.87351 0.01404 0.02601 0.00299 0.02900 1.90252 R33 2.07765 0.00057 0.00155 -0.00168 -0.00012 2.07752 A1 2.12715 0.00548 0.01791 -0.01204 0.00586 2.13301 A2 2.12528 0.00494 0.03599 0.00545 0.04144 2.16672 A3 2.03076 -0.01042 -0.05388 0.00657 -0.04733 1.98343 A4 1.93967 -0.01302 -0.12236 0.01444 -0.10792 1.83176 A5 2.03601 0.00056 0.00855 -0.00102 0.00751 2.04352 A6 1.86306 -0.00098 -0.01208 0.00090 -0.01144 1.85162 A7 1.86684 -0.00130 -0.01705 0.00270 -0.01459 1.85225 A8 1.91538 0.00114 0.01386 0.00390 0.01776 1.93314 A9 1.91528 0.00142 0.01742 0.00097 0.01842 1.93370 A10 1.85862 -0.00111 -0.01365 -0.00834 -0.02254 1.83608 A11 1.96930 -0.00275 -0.01484 0.00117 -0.01360 1.95570 A12 1.90791 0.00075 0.00657 -0.00245 0.00420 1.91211 A13 1.90693 0.00100 0.00376 0.00253 0.00632 1.91325 A14 1.90503 0.00128 0.01138 0.00072 0.01213 1.91716 A15 1.90777 0.00086 0.00599 -0.00170 0.00429 1.91207 A16 1.86394 -0.00106 -0.01293 -0.00037 -0.01333 1.85060 A17 1.96231 -0.00091 -0.00642 0.00799 0.00153 1.96384 A18 1.91027 0.00032 0.00030 0.00055 0.00084 1.91112 A19 1.89846 0.00063 0.01036 -0.00270 0.00764 1.90610 A20 1.90917 0.00029 -0.00133 0.00172 0.00038 1.90955 A21 1.91846 0.00036 0.00896 -0.00639 0.00254 1.92100 A22 1.86247 -0.00069 -0.01214 -0.00169 -0.01380 1.84867 A23 1.98882 -0.00140 -0.00324 -0.00334 -0.00657 1.98225 A24 1.89764 0.00045 0.00298 0.00102 0.00400 1.90164 A25 1.91491 0.00097 0.00670 0.00297 0.00965 1.92456 A26 1.88659 0.00059 -0.00171 0.01020 0.00851 1.89509 A27 1.91129 0.00004 0.00229 -0.00839 -0.00608 1.90521 A28 1.85996 -0.00060 -0.00752 -0.00223 -0.00976 1.85020 A29 1.96030 0.00008 -0.00874 -0.00123 -0.00976 1.95055 A30 2.02702 -0.00086 -0.00816 0.00326 -0.00431 2.02271 A31 1.88427 0.00083 0.01282 -0.00222 0.01040 1.89467 A32 1.83849 0.00031 0.00757 -0.00431 0.00230 1.84079 A33 1.87338 -0.00026 0.00964 -0.00758 0.00239 1.87577 A34 1.87332 -0.00012 -0.01228 0.01181 -0.00053 1.87279 A35 1.56512 -0.00048 0.00202 0.00040 0.00253 1.56765 A36 1.87692 0.00019 -0.00352 -0.00138 -0.00574 1.87118 A37 1.90342 0.00053 0.01939 -0.00319 0.01638 1.91980 A38 1.91668 0.00011 -0.00579 -0.00138 -0.00712 1.90957 A39 1.92308 -0.00001 0.00130 0.00075 0.00200 1.92508 A40 1.95479 -0.00106 -0.01258 0.00242 -0.00995 1.94485 A41 1.88857 0.00027 0.00233 0.00257 0.00485 1.89342 A42 1.99909 -0.00187 0.00195 -0.00819 -0.00530 1.99379 A43 1.90173 -0.00027 0.00544 -0.00074 0.00426 1.90599 A44 1.91193 -0.00013 -0.01656 0.00589 -0.01078 1.90115 A45 1.78158 0.00261 0.00185 0.00537 0.00657 1.78815 A46 1.92686 0.00053 0.01632 -0.00983 0.00638 1.93324 A47 1.93946 -0.00077 -0.00798 0.00794 0.00014 1.93961 A48 1.99368 0.00108 0.01192 -0.00524 0.00607 1.99976 A49 2.16546 0.00133 0.00832 0.00401 0.01260 2.17806 A50 2.12404 -0.00241 -0.02020 0.00123 -0.01871 2.10533 A51 2.20704 0.00396 0.01253 -0.00199 0.01073 2.21777 A52 1.86728 -0.00774 -0.02496 0.00491 -0.02058 1.84670 A53 2.20858 0.00379 0.01226 -0.00236 0.01010 2.21868 A54 1.99074 0.00137 0.01498 -0.00309 0.01036 2.00110 A55 2.12072 -0.00260 -0.02149 -0.00110 -0.02208 2.09864 A56 2.17172 0.00123 0.00664 0.00419 0.01135 2.18307 A57 1.89881 -0.00069 0.00817 -0.00265 0.00519 1.90400 A58 2.01996 -0.00235 -0.02438 0.01276 -0.01100 2.00896 A59 1.91236 0.00021 -0.00645 -0.00168 -0.00781 1.90455 A60 1.77956 0.00276 0.00224 0.00373 0.00533 1.78489 A61 1.93263 -0.00055 -0.01149 0.00791 -0.00359 1.92905 A62 1.91651 0.00073 0.03179 -0.01910 0.01270 1.92920 D1 -0.00594 0.00011 -0.00029 0.00718 0.00685 0.00092 D2 3.13309 0.00008 0.00386 -0.00273 0.00116 3.13425 D3 -3.11244 -0.00002 0.00250 -0.00161 0.00089 -3.11155 D4 1.02267 -0.00113 -0.01198 -0.00674 -0.01847 1.00420 D5 -0.96149 0.00119 0.01780 0.00112 0.01863 -0.94286 D6 0.03171 0.00000 -0.00157 0.00832 0.00678 0.03849 D7 -2.11636 -0.00110 -0.01606 0.00319 -0.01259 -2.12895 D8 2.18267 0.00122 0.01373 0.01105 0.02451 2.20718 D9 -3.12172 -0.00023 -0.03600 0.01728 -0.01872 -3.14045 D10 -0.99853 0.00010 -0.02669 0.01725 -0.00945 -1.00797 D11 1.03546 -0.00019 -0.03637 0.01686 -0.01951 1.01595 D12 -1.00095 -0.00020 -0.03484 0.02090 -0.01393 -1.01487 D13 1.12225 0.00013 -0.02553 0.02087 -0.00465 1.11760 D14 -3.12695 -0.00016 -0.03521 0.02047 -0.01471 3.14153 D15 1.03571 -0.00006 -0.03348 0.01363 -0.01988 1.01583 D16 -3.12428 0.00027 -0.02417 0.01359 -0.01060 -3.13488 D17 -1.09029 -0.00001 -0.03385 0.01320 -0.02067 -1.11096 D18 3.13240 0.00013 0.02943 -0.02146 0.00797 3.14036 D19 -1.02534 0.00011 0.02361 -0.01351 0.01009 -1.01525 D20 1.00344 -0.00018 0.01509 -0.01674 -0.00168 1.00176 D21 1.00758 0.00009 0.02279 -0.01963 0.00320 1.01078 D22 3.13303 0.00008 0.01697 -0.01169 0.00532 3.13835 D23 -1.12138 -0.00021 0.00845 -0.01492 -0.00645 -1.12783 D24 -1.02526 0.00016 0.02856 -0.01864 0.00991 -1.01535 D25 1.10019 0.00015 0.02273 -0.01070 0.01202 1.11222 D26 3.12897 -0.00014 0.01421 -0.01393 0.00025 3.12922 D27 3.08348 -0.00003 -0.04770 0.06837 0.02068 3.10416 D28 0.97818 -0.00018 -0.04553 0.05682 0.01129 0.98947 D29 -1.04970 -0.00025 -0.04191 0.05727 0.01535 -1.03435 D30 0.95740 -0.00004 -0.04280 0.06111 0.01830 0.97571 D31 -1.14790 -0.00018 -0.04064 0.04955 0.00892 -1.13898 D32 3.10741 -0.00025 -0.03701 0.05000 0.01297 3.12038 D33 -1.08214 0.00042 -0.03254 0.06583 0.03331 -1.04883 D34 3.09575 0.00027 -0.03037 0.05428 0.02392 3.11967 D35 1.06787 0.00020 -0.02675 0.05473 0.02797 1.09584 D36 -3.09002 0.00000 0.08694 -0.08256 0.00415 -3.08587 D37 1.07559 0.00018 0.09032 -0.07822 0.01229 1.08788 D38 -1.02802 0.00027 0.10189 -0.09403 0.00794 -1.02008 D39 -0.97854 0.00008 0.08741 -0.07614 0.01103 -0.96751 D40 -3.09612 0.00026 0.09079 -0.07180 0.01917 -3.07696 D41 1.08345 0.00035 0.10236 -0.08761 0.01482 1.09827 D42 1.04119 -0.00029 0.07876 -0.07764 0.00085 1.04205 D43 -1.07639 -0.00011 0.08214 -0.07331 0.00899 -1.06739 D44 3.10319 -0.00002 0.09370 -0.08912 0.00464 3.10783 D45 -2.94383 -0.00023 0.03461 -0.00738 0.02752 -2.91631 D46 -0.72150 -0.00104 0.02402 -0.00719 0.01739 -0.70411 D47 1.27093 -0.00114 0.01778 0.00088 0.01893 1.28986 D48 2.78803 0.00002 -0.05560 -0.00246 -0.05824 2.72979 D49 0.79800 -0.00160 -0.04968 -0.01283 -0.06195 0.73604 D50 -1.38004 -0.00095 -0.06854 0.00456 -0.06421 -1.44425 D51 0.60680 0.00024 -0.04465 0.00034 -0.04448 0.56233 D52 -1.38323 -0.00137 -0.03873 -0.01003 -0.04818 -1.43141 D53 2.72192 -0.00073 -0.05760 0.00736 -0.05045 2.67147 D54 -1.38567 0.00044 -0.05379 0.00576 -0.04804 -1.43371 D55 2.90748 -0.00117 -0.04787 -0.00461 -0.05174 2.85574 D56 0.72945 -0.00053 -0.06674 0.01278 -0.05401 0.67544 D57 0.64039 0.00110 0.00147 0.01287 0.01388 0.65427 D58 -1.44483 0.00070 -0.00879 0.01454 0.00563 -1.43920 D59 2.77160 -0.00000 -0.01975 0.01413 -0.00585 2.76574 D60 1.60532 0.00078 -0.02348 -0.01018 -0.03382 1.57150 D61 -0.37706 -0.00121 -0.03037 -0.01166 -0.04167 -0.41873 D62 -2.50212 -0.00001 -0.01354 -0.02464 -0.03780 -2.53993 D63 -2.60522 0.00153 -0.00151 -0.01441 -0.01636 -2.62158 D64 1.69559 -0.00045 -0.00841 -0.01590 -0.02421 1.67138 D65 -0.42948 0.00074 0.00843 -0.02888 -0.02035 -0.44983 D66 -0.50205 0.00116 -0.00607 -0.00903 -0.01547 -0.51752 D67 -2.48443 -0.00083 -0.01297 -0.01052 -0.02332 -2.50775 D68 1.67369 0.00037 0.00387 -0.02350 -0.01945 1.65424 D69 -1.96924 0.00002 -0.00067 -0.01670 -0.01661 -1.98584 D70 1.17234 -0.00058 -0.00967 -0.01726 -0.02639 1.14595 D71 0.08289 0.00044 0.00792 -0.01814 -0.00994 0.07295 D72 -3.05871 -0.00017 -0.00108 -0.01870 -0.01972 -3.07844 D73 2.14612 0.00119 0.00684 -0.01044 -0.00332 2.14280 D74 -0.99549 0.00058 -0.00215 -0.01099 -0.01310 -1.00859 D75 -0.14940 0.00051 0.04646 0.00660 0.05342 -0.09599 D76 1.99295 -0.00104 0.02334 0.02213 0.04603 2.03898 D77 -2.25206 0.00103 0.05628 0.00549 0.06196 -2.19009 D78 -2.27010 0.00140 0.04075 0.01352 0.05402 -2.21608 D79 -0.12775 -0.00016 0.01763 0.02904 0.04663 -0.08112 D80 1.91043 0.00191 0.05057 0.01240 0.06256 1.97300 D81 1.95886 -0.00031 0.02431 0.01845 0.04289 2.00175 D82 -2.18197 -0.00187 0.00120 0.03397 0.03550 -2.14647 D83 -0.14379 0.00020 0.03414 0.01733 0.05144 -0.09235 D84 -3.11457 -0.00131 -0.02334 -0.02651 -0.04975 3.11887 D85 0.00257 -0.00092 -0.03224 -0.00275 -0.03419 -0.03162 D86 0.02704 -0.00072 -0.01443 -0.02597 -0.04042 -0.01337 D87 -3.13901 -0.00034 -0.02333 -0.00221 -0.02486 3.11932 D88 -0.10125 0.00117 0.04550 0.02568 0.07040 -0.03085 D89 3.03964 0.00089 0.02760 0.01620 0.04330 3.08294 D90 3.01585 0.00156 0.03659 0.04948 0.08598 3.10183 D91 -0.12644 0.00127 0.01870 0.04000 0.05888 -0.06756 D92 2.20338 -0.00064 -0.03808 -0.03009 -0.06921 2.13417 D93 0.14590 -0.00045 -0.03736 -0.03562 -0.07353 0.07237 D94 -1.90391 -0.00156 -0.03861 -0.03847 -0.07772 -1.98163 D95 -0.93749 -0.00034 -0.01989 -0.02029 -0.04059 -0.97808 D96 -2.99497 -0.00015 -0.01917 -0.02583 -0.04490 -3.03987 D97 1.23841 -0.00126 -0.02042 -0.02868 -0.04909 1.18931 Item Value Threshold Converged? Maximum Force 0.037358 0.002500 NO RMS Force 0.004910 0.001667 NO Maximum Displacement 0.281837 0.010000 NO RMS Displacement 0.053671 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.212447 0.000000 3 O 1.342933 2.238166 0.000000 4 C 1.518412 2.417063 2.396771 0.000000 5 C 2.602222 3.740866 2.758265 1.532150 0.000000 6 C 3.941092 4.956312 4.283171 2.542982 1.534278 7 C 5.154532 6.269226 5.176663 3.917250 2.553932 8 C 6.478465 7.521131 6.641414 5.109745 3.930064 9 S 7.949986 9.067191 7.881796 6.702011 5.348367 10 C 9.061550 10.090592 9.199112 7.674629 6.512385 11 C 8.549812 9.500691 8.832206 7.117758 6.132097 12 N 9.051486 10.007256 9.259347 7.697679 6.701693 13 C 8.217121 9.167180 8.373572 6.962299 5.996290 14 O 8.699362 9.625471 8.783529 7.565177 6.640798 15 N 6.915737 7.874427 7.125795 5.619375 4.663128 16 C 6.979095 7.928081 7.294454 5.551129 4.600721 17 H 2.106173 2.692603 3.094796 1.098220 2.178637 18 H 2.106247 2.672938 3.121771 1.097655 2.178612 19 H 2.848918 4.013759 2.664603 2.162352 1.096900 20 H 2.853300 4.004331 2.702559 2.163270 1.097011 21 H 4.207788 5.095169 4.729149 2.769904 2.165686 22 H 4.197976 5.094124 4.704859 2.759410 2.162121 23 H 5.268031 6.413745 5.125442 4.190332 2.761652 24 H 5.309049 6.460593 5.156728 4.224567 2.801804 25 H 6.625625 7.597219 6.912646 5.213453 4.198633 26 H 9.354589 10.340849 9.570901 7.934237 6.853894 27 H 10.000407 11.053831 10.066735 8.645452 7.432066 28 H 9.027693 9.897053 9.444817 7.545697 6.719261 29 H 10.044975 10.997457 10.235211 8.699523 7.699009 30 H 6.160814 7.117506 6.328798 4.964119 4.049459 31 H 6.719363 7.553174 7.231492 5.232775 4.555932 32 H 1.852173 2.242432 0.975303 3.209258 3.729663 6 7 8 9 10 6 C 0.000000 7 C 1.536953 0.000000 8 C 2.567045 1.531313 0.000000 9 S 4.213870 2.801433 1.845931 0.000000 10 C 5.137805 4.032960 2.597604 1.833405 0.000000 11 C 4.697025 3.918997 2.547046 2.727741 1.548805 12 N 5.407713 4.610040 3.517524 3.467629 2.516889 13 C 4.890798 4.216831 3.550738 3.805643 3.472399 14 O 5.723024 5.099345 4.649723 4.789404 4.557619 15 N 3.519901 2.993843 2.530430 3.360465 3.427521 16 C 3.173284 2.610845 1.549117 2.707887 2.548600 17 H 2.788005 4.222682 5.256400 6.934053 7.713967 18 H 2.788691 4.223993 5.240383 6.898999 7.768239 19 H 2.167917 2.783985 4.227707 5.457886 6.698064 20 H 2.164271 2.781550 4.202385 5.408471 6.755390 21 H 1.099849 2.166886 2.781770 4.489419 5.248652 22 H 1.100020 2.175401 2.824190 4.556759 5.179716 23 H 2.159457 1.097696 2.149670 2.928953 4.432304 24 H 2.175773 1.097053 2.156667 2.975677 4.293063 25 H 2.786353 2.150705 1.099521 2.415635 2.846988 26 H 5.431387 4.457625 2.969980 2.436809 1.096335 27 H 6.112203 4.918348 3.579173 2.426550 1.093062 28 H 5.219967 4.668509 3.254784 3.623831 2.169390 29 H 6.413345 5.572413 4.441746 4.127161 2.963544 30 H 3.158286 2.856739 2.926195 3.916112 4.311906 31 H 3.081111 3.043266 2.173528 3.647831 3.325853 32 H 5.249300 6.146559 7.616011 8.834461 10.171039 11 12 13 14 15 11 C 0.000000 12 N 1.447525 0.000000 13 C 2.379000 1.379552 0.000000 14 O 3.552137 2.327312 1.218980 0.000000 15 N 2.357777 2.200606 1.379391 2.327691 0.000000 16 C 1.577651 2.359926 2.380942 3.554015 1.448758 17 H 6.948806 7.411486 6.603633 7.131054 5.311900 18 H 7.261233 8.011557 7.433923 8.157650 6.063774 19 H 6.275976 6.621120 5.742161 6.211914 4.507003 20 H 6.616267 7.284517 6.680113 7.368963 5.371997 21 H 4.887971 5.826596 5.525512 6.473416 4.174927 22 H 4.418036 4.973991 4.345931 5.118515 2.980279 23 H 4.654474 5.432060 5.146384 6.016913 4.011731 24 H 4.105494 4.455893 3.812826 4.496397 2.711137 25 H 2.935866 4.176223 4.419907 5.578691 3.416114 26 H 2.186065 3.394474 4.417197 5.548541 4.238853 27 H 2.197896 2.628120 3.712708 4.620291 4.026104 28 H 1.097553 2.103940 3.135497 4.248136 3.135888 29 H 2.185285 1.007696 2.082074 2.629828 3.156187 30 H 3.341298 3.152983 2.077315 2.624856 1.006769 31 H 2.216737 3.061727 3.077276 4.182458 2.103553 32 H 9.798334 10.198510 9.277329 9.634031 8.050076 16 17 18 19 20 16 C 0.000000 17 H 5.383741 0.000000 18 H 5.744917 1.744428 0.000000 19 H 4.770181 2.535966 3.079295 0.000000 20 H 5.170815 3.080220 2.534662 1.752501 0.000000 21 H 3.475743 3.104302 2.562893 3.073897 2.518125 22 H 2.845375 2.550390 3.092309 2.524174 3.068890 23 H 3.529855 4.738637 4.409073 3.079078 2.536425 24 H 2.866465 4.433229 4.769912 2.583128 3.125092 25 H 2.149861 5.427570 5.110964 4.739752 4.366171 26 H 3.094811 8.024425 7.876791 7.196626 7.025184 27 H 3.432890 8.668609 8.796319 7.519970 7.662338 28 H 2.223081 7.313879 7.567186 6.976673 7.237156 29 H 3.344436 8.393203 9.015624 7.587615 8.268924 30 H 2.188390 4.615434 5.548284 3.738527 4.844216 31 H 1.099377 4.956369 5.294157 4.883938 5.222390 32 H 8.257150 3.813445 3.836040 3.598103 3.628656 21 22 23 24 25 21 H 0.000000 22 H 1.755980 0.000000 23 H 2.521041 3.073664 0.000000 24 H 3.078894 2.533469 1.752908 0.000000 25 H 2.548799 3.148698 2.481780 3.056620 0.000000 26 H 5.318153 5.547005 4.737882 4.938674 2.795072 27 H 6.297599 6.129456 5.276114 5.016248 3.917955 28 H 5.229160 4.861679 5.403652 4.999314 3.327576 29 H 6.817624 5.975021 6.346700 5.381469 5.050673 30 H 3.999771 2.549360 3.898463 2.369715 3.842078 31 H 3.161493 2.558102 3.982781 3.489899 2.340930 32 H 5.658685 5.636334 6.063929 6.097611 7.878065 26 27 28 29 30 26 H 0.000000 27 H 1.776689 0.000000 28 H 2.331197 2.756569 0.000000 29 H 3.785296 2.713122 2.578536 0.000000 30 H 5.107033 4.927778 4.092660 4.061715 0.000000 31 H 3.603987 4.264707 2.360720 3.989684 2.632450 32 H 10.543349 11.031422 10.407242 11.168936 7.224211 31 32 31 H 0.000000 32 H 8.177187 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.224014 0.298677 0.096555 2 8 0 6.199921 0.661897 0.717606 3 8 0 5.278796 -0.002243 -1.211082 4 6 0 3.837784 0.149924 0.698065 5 6 0 2.727385 -0.360315 -0.226139 6 6 0 1.378429 -0.464921 0.497315 7 6 0 0.256017 -0.974334 -0.420789 8 6 0 -1.090273 -1.137540 0.290400 9 16 0 -2.376398 -1.839924 -0.832097 10 6 0 -3.673593 -1.392965 0.383997 11 6 0 -3.271067 -0.031972 1.004053 12 7 0 -3.787951 1.119777 0.295793 13 6 0 -2.824967 1.902508 -0.306833 14 8 0 -3.006024 2.905758 -0.975130 15 7 0 -1.615042 1.322253 0.012709 16 6 0 -1.710678 0.158230 0.869916 17 1 0 3.578445 1.133549 1.111965 18 1 0 3.952475 -0.507772 1.569344 19 1 0 2.634856 0.306778 -1.091943 20 1 0 3.005282 -1.342269 -0.628598 21 1 0 1.476789 -1.137395 1.362052 22 1 0 1.111402 0.519425 0.909388 23 1 0 0.550642 -1.945515 -0.839049 24 1 0 0.131169 -0.301096 -1.277929 25 1 0 -0.961676 -1.840609 1.125925 26 1 0 -3.738000 -2.161662 1.163039 27 1 0 -4.640306 -1.330867 -0.122359 28 1 0 -3.582868 -0.013961 2.056231 29 1 0 -4.764215 1.357715 0.219993 30 1 0 -0.758755 1.695468 -0.362881 31 1 0 -1.261663 0.364570 1.851975 32 1 0 6.209889 0.141163 -1.463504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9267384 0.1702937 0.1553455 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1219.4892434923 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10082206 A.U. after 13 cycles Convg = 0.6345D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010501531 RMS 0.000859769 Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00234 0.00554 Eigenvalues --- 0.00634 0.01419 0.02039 0.02290 0.02376 Eigenvalues --- 0.02586 0.02678 0.03302 0.03327 0.03412 Eigenvalues --- 0.03454 0.03770 0.03833 0.03976 0.04016 Eigenvalues --- 0.04227 0.04659 0.04707 0.04715 0.04731 Eigenvalues --- 0.05156 0.05196 0.05889 0.05987 0.06185 Eigenvalues --- 0.07161 0.08055 0.08196 0.08276 0.08444 Eigenvalues --- 0.09087 0.10401 0.10743 0.10941 0.12119 Eigenvalues --- 0.12177 0.12304 0.13404 0.14283 0.15921 Eigenvalues --- 0.15996 0.16910 0.18123 0.18530 0.21834 Eigenvalues --- 0.21912 0.21950 0.21994 0.22135 0.23962 Eigenvalues --- 0.24374 0.24662 0.25003 0.25986 0.26550 Eigenvalues --- 0.26825 0.27411 0.27494 0.27573 0.27811 Eigenvalues --- 0.27888 0.34145 0.34304 0.34337 0.34365 Eigenvalues --- 0.34368 0.34371 0.34379 0.34390 0.34392 Eigenvalues --- 0.34454 0.34487 0.34518 0.34623 0.37417 Eigenvalues --- 0.42058 0.48920 0.52622 0.61185 0.62821 Eigenvalues --- 0.71384 0.74489 0.86577 0.94999 1.00850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.758 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.07490 -0.07490 Cosine: 0.977 > 0.970 Length: 1.024 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.05906630 RMS(Int)= 0.00089372 Iteration 2 RMS(Cart)= 0.00171630 RMS(Int)= 0.00004631 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00004631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004631 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29119 -0.00008 -0.00169 -0.00028 -0.00197 2.28923 R2 2.53778 0.01050 0.00522 0.01193 0.01715 2.55493 R3 2.86938 -0.00016 0.00323 -0.00091 0.00233 2.87171 R4 1.84306 0.00146 0.00353 0.00159 0.00512 1.84817 R5 2.89534 0.00025 -0.00154 0.00109 -0.00044 2.89490 R6 2.07534 0.00002 0.00032 0.00003 0.00035 2.07569 R7 2.07427 0.00008 0.00032 0.00022 0.00054 2.07481 R8 2.89937 0.00033 -0.00061 0.00142 0.00081 2.90017 R9 2.07284 -0.00002 0.00008 -0.00010 -0.00002 2.07282 R10 2.07305 0.00001 0.00009 -0.00000 0.00009 2.07314 R11 2.90442 0.00051 -0.00067 0.00213 0.00145 2.90588 R12 2.07841 -0.00012 0.00027 -0.00042 -0.00014 2.07827 R13 2.07874 -0.00007 0.00030 -0.00027 0.00003 2.07876 R14 2.89376 0.00071 -0.00104 0.00292 0.00188 2.89564 R15 2.07435 -0.00016 0.00021 -0.00053 -0.00032 2.07403 R16 2.07313 0.00019 0.00001 0.00057 0.00058 2.07371 R17 3.48830 0.00019 0.00205 0.00028 0.00237 3.49067 R18 2.92741 0.00034 0.00070 0.00193 0.00261 2.93001 R19 2.07779 -0.00029 0.00012 -0.00094 -0.00082 2.07697 R20 3.46463 -0.00039 0.00126 -0.00276 -0.00146 3.46317 R21 2.92682 -0.00009 -0.00013 -0.00072 -0.00087 2.92595 R22 2.07177 -0.00006 0.00004 -0.00021 -0.00017 2.07161 R23 2.06559 -0.00009 0.00007 -0.00032 -0.00024 2.06534 R24 2.73543 -0.00072 0.00169 -0.00222 -0.00049 2.73493 R25 2.98133 -0.00024 0.00144 -0.00115 0.00017 2.98150 R26 2.07408 0.00026 0.00008 0.00071 0.00080 2.07487 R27 2.60698 0.00121 0.00393 0.00140 0.00541 2.61239 R28 1.90427 -0.00055 0.00224 -0.00147 0.00077 1.90504 R29 2.30354 -0.00086 -0.00131 -0.00115 -0.00246 2.30108 R30 2.60667 0.00160 0.00390 0.00204 0.00597 2.61264 R31 2.73776 -0.00076 0.00163 -0.00210 -0.00054 2.73722 R32 1.90252 -0.00046 0.00217 -0.00130 0.00087 1.90339 R33 2.07752 -0.00009 -0.00001 -0.00040 -0.00041 2.07711 A1 2.13301 0.00082 0.00044 0.00235 0.00277 2.13577 A2 2.16672 -0.00030 0.00310 -0.00093 0.00215 2.16886 A3 1.98343 -0.00052 -0.00354 -0.00132 -0.00489 1.97853 A4 1.83176 0.00330 -0.00808 0.02309 0.01500 1.84676 A5 2.04352 -0.00038 0.00056 -0.00214 -0.00158 2.04194 A6 1.85162 0.00004 -0.00086 -0.00078 -0.00165 1.84997 A7 1.85225 0.00010 -0.00109 0.00039 -0.00071 1.85154 A8 1.93314 0.00015 0.00133 0.00064 0.00197 1.93511 A9 1.93370 0.00016 0.00138 0.00119 0.00257 1.93627 A10 1.83608 -0.00005 -0.00169 0.00093 -0.00078 1.83529 A11 1.95570 0.00050 -0.00102 0.00283 0.00182 1.95752 A12 1.91211 -0.00000 0.00031 0.00088 0.00120 1.91331 A13 1.91325 -0.00019 0.00047 -0.00078 -0.00031 1.91294 A14 1.91716 -0.00031 0.00091 -0.00249 -0.00158 1.91559 A15 1.91207 -0.00012 0.00032 -0.00068 -0.00036 1.91171 A16 1.85060 0.00010 -0.00100 0.00007 -0.00093 1.84967 A17 1.96384 0.00030 0.00011 0.00170 0.00181 1.96565 A18 1.91112 -0.00014 0.00006 -0.00241 -0.00235 1.90877 A19 1.90610 -0.00024 0.00057 -0.00099 -0.00043 1.90567 A20 1.90955 -0.00015 0.00003 -0.00168 -0.00165 1.90790 A21 1.92100 0.00016 0.00019 0.00327 0.00346 1.92445 A22 1.84867 0.00005 -0.00103 -0.00002 -0.00105 1.84762 A23 1.98225 0.00077 -0.00049 0.00371 0.00321 1.98546 A24 1.90164 -0.00032 0.00030 -0.00448 -0.00418 1.89746 A25 1.92456 -0.00029 0.00072 0.00026 0.00097 1.92553 A26 1.89509 -0.00040 0.00064 -0.00473 -0.00409 1.89100 A27 1.90521 -0.00006 -0.00046 0.00284 0.00238 1.90759 A28 1.85020 0.00026 -0.00073 0.00219 0.00147 1.85167 A29 1.95055 -0.00013 -0.00073 -0.00017 -0.00089 1.94966 A30 2.02271 0.00004 -0.00032 0.00163 0.00137 2.02409 A31 1.89467 0.00021 0.00078 0.00216 0.00292 1.89759 A32 1.84079 0.00016 0.00017 0.00196 0.00204 1.84283 A33 1.87577 -0.00016 0.00018 -0.00435 -0.00414 1.87164 A34 1.87279 -0.00015 -0.00004 -0.00184 -0.00189 1.87089 A35 1.56765 -0.00027 0.00019 -0.00412 -0.00392 1.56373 A36 1.87118 0.00031 -0.00043 -0.00087 -0.00144 1.86974 A37 1.91980 -0.00025 0.00123 -0.00174 -0.00046 1.91935 A38 1.90957 -0.00010 -0.00053 -0.00013 -0.00065 1.90892 A39 1.92508 0.00008 0.00015 0.00157 0.00172 1.92680 A40 1.94485 -0.00004 -0.00075 0.00089 0.00021 1.94505 A41 1.89342 -0.00001 0.00036 0.00022 0.00057 1.89399 A42 1.99379 -0.00027 -0.00040 -0.00161 -0.00190 1.99190 A43 1.90599 0.00001 0.00032 -0.00109 -0.00083 1.90516 A44 1.90115 0.00009 -0.00081 0.00135 0.00055 1.90170 A45 1.78815 0.00020 0.00049 0.00016 0.00056 1.78871 A46 1.93324 0.00025 0.00048 0.00411 0.00458 1.93782 A47 1.93961 -0.00029 0.00001 -0.00327 -0.00324 1.93637 A48 1.99976 0.00049 0.00045 0.00256 0.00290 2.00266 A49 2.17806 -0.00020 0.00094 -0.00119 -0.00020 2.17786 A50 2.10533 -0.00029 -0.00140 -0.00140 -0.00276 2.10257 A51 2.21777 0.00088 0.00080 0.00309 0.00391 2.22168 A52 1.84670 -0.00125 -0.00154 -0.00411 -0.00579 1.84091 A53 2.21868 0.00037 0.00076 0.00090 0.00167 2.22035 A54 2.00110 0.00046 0.00078 0.00300 0.00350 2.00460 A55 2.09864 -0.00038 -0.00165 -0.00240 -0.00395 2.09469 A56 2.18307 -0.00008 0.00085 -0.00078 0.00018 2.18325 A57 1.90400 -0.00024 0.00039 -0.00211 -0.00175 1.90225 A58 2.00896 -0.00001 -0.00082 -0.00030 -0.00101 2.00795 A59 1.90455 -0.00006 -0.00058 -0.00269 -0.00329 1.90127 A60 1.78489 0.00012 0.00040 0.00009 0.00035 1.78524 A61 1.92905 -0.00002 -0.00027 -0.00084 -0.00109 1.92796 A62 1.92920 0.00021 0.00095 0.00589 0.00685 1.93606 D1 0.00092 -0.00012 0.00051 -0.00667 -0.00617 -0.00525 D2 3.13425 0.00014 0.00009 0.00706 0.00715 3.14139 D3 -3.11155 0.00016 0.00007 0.00940 0.00946 -3.10209 D4 1.00420 0.00018 -0.00138 0.01067 0.00930 1.01349 D5 -0.94286 0.00018 0.00140 0.00980 0.01118 -0.93168 D6 0.03849 -0.00011 0.00051 -0.00466 -0.00415 0.03434 D7 -2.12895 -0.00008 -0.00094 -0.00338 -0.00431 -2.13326 D8 2.20718 -0.00009 0.00184 -0.00426 -0.00243 2.20475 D9 -3.14045 0.00006 -0.00140 -0.00135 -0.00276 3.13998 D10 -1.00797 -0.00000 -0.00071 -0.00198 -0.00269 -1.01067 D11 1.01595 0.00001 -0.00146 -0.00184 -0.00330 1.01264 D12 -1.01487 -0.00005 -0.00104 -0.00351 -0.00455 -1.01942 D13 1.11760 -0.00011 -0.00035 -0.00414 -0.00449 1.11312 D14 3.14153 -0.00010 -0.00110 -0.00400 -0.00510 3.13643 D15 1.01583 0.00009 -0.00149 -0.00124 -0.00273 1.01310 D16 -3.13488 0.00002 -0.00079 -0.00187 -0.00267 -3.13755 D17 -1.11096 0.00003 -0.00155 -0.00173 -0.00328 -1.11424 D18 3.14036 0.00016 0.00060 0.01157 0.01217 -3.13065 D19 -1.01525 0.00008 0.00076 0.00886 0.00961 -1.00564 D20 1.00176 -0.00007 -0.00013 0.00695 0.00682 1.00857 D21 1.01078 0.00004 0.00024 0.01027 0.01051 1.02128 D22 3.13835 -0.00004 0.00040 0.00756 0.00796 -3.13688 D23 -1.12783 -0.00019 -0.00048 0.00564 0.00516 -1.12267 D24 -1.01535 0.00017 0.00074 0.01200 0.01274 -1.00261 D25 1.11222 0.00009 0.00090 0.00929 0.01019 1.12241 D26 3.12922 -0.00006 0.00002 0.00738 0.00739 3.13662 D27 3.10416 -0.00023 0.00155 -0.02120 -0.01965 3.08451 D28 0.98947 -0.00000 0.00085 -0.01441 -0.01356 0.97591 D29 -1.03435 0.00003 0.00115 -0.01461 -0.01346 -1.04781 D30 0.97571 -0.00014 0.00137 -0.01808 -0.01671 0.95900 D31 -1.13898 0.00008 0.00067 -0.01128 -0.01061 -1.14960 D32 3.12038 0.00012 0.00097 -0.01148 -0.01051 3.10987 D33 -1.04883 -0.00021 0.00250 -0.01895 -0.01645 -1.06528 D34 3.11967 0.00001 0.00179 -0.01215 -0.01036 3.10931 D35 1.09584 0.00005 0.00210 -0.01235 -0.01025 1.08559 D36 -3.08587 0.00034 0.00031 0.07513 0.07542 -3.01044 D37 1.08788 0.00020 0.00092 0.07141 0.07236 1.16023 D38 -1.02008 0.00020 0.00059 0.07105 0.07165 -0.94843 D39 -0.96751 0.00016 0.00083 0.06848 0.06928 -0.89823 D40 -3.07696 0.00002 0.00144 0.06476 0.06621 -3.01074 D41 1.09827 0.00002 0.00111 0.06439 0.06551 1.16378 D42 1.04205 0.00022 0.00006 0.07004 0.07007 1.11212 D43 -1.06739 0.00008 0.00067 0.06631 0.06700 -1.00039 D44 3.10783 0.00008 0.00035 0.06595 0.06630 -3.10906 D45 -2.91631 -0.00009 0.00206 -0.00666 -0.00456 -2.92086 D46 -0.70411 -0.00001 0.00130 -0.00335 -0.00196 -0.70607 D47 1.28986 -0.00017 0.00142 -0.00646 -0.00501 1.28485 D48 2.72979 -0.00001 -0.00436 -0.00408 -0.00848 2.72131 D49 0.73604 0.00000 -0.00464 -0.00260 -0.00715 0.72889 D50 -1.44425 -0.00022 -0.00481 -0.00804 -0.01286 -1.45712 D51 0.56233 0.00001 -0.00333 -0.00645 -0.00983 0.55250 D52 -1.43141 0.00003 -0.00361 -0.00497 -0.00850 -1.43991 D53 2.67147 -0.00020 -0.00378 -0.01041 -0.01422 2.65726 D54 -1.43371 0.00018 -0.00360 -0.00161 -0.00523 -1.43894 D55 2.85574 0.00019 -0.00388 -0.00012 -0.00390 2.85183 D56 0.67544 -0.00003 -0.00405 -0.00557 -0.00962 0.66582 D57 0.65427 0.00005 0.00104 0.01192 0.01289 0.66716 D58 -1.43920 -0.00009 0.00042 0.01154 0.01194 -1.42726 D59 2.76574 0.00013 -0.00044 0.01240 0.01191 2.77765 D60 1.57150 -0.00003 -0.00253 -0.01937 -0.02196 1.54954 D61 -0.41873 -0.00012 -0.00312 -0.01792 -0.02103 -0.43975 D62 -2.53993 0.00018 -0.00283 -0.01408 -0.01689 -2.55682 D63 -2.62158 -0.00010 -0.00123 -0.02111 -0.02241 -2.64399 D64 1.67138 -0.00019 -0.00181 -0.01966 -0.02147 1.64990 D65 -0.44983 0.00011 -0.00152 -0.01582 -0.01734 -0.46717 D66 -0.51752 -0.00007 -0.00116 -0.01918 -0.02039 -0.53791 D67 -2.50775 -0.00016 -0.00175 -0.01773 -0.01945 -2.52720 D68 1.65424 0.00014 -0.00146 -0.01389 -0.01532 1.63892 D69 -1.98584 0.00014 -0.00124 -0.00144 -0.00259 -1.98843 D70 1.14595 -0.00008 -0.00198 -0.00560 -0.00750 1.13846 D71 0.07295 0.00014 -0.00074 -0.00344 -0.00416 0.06879 D72 -3.07844 -0.00009 -0.00148 -0.00760 -0.00907 -3.08750 D73 2.14280 0.00002 -0.00025 -0.00528 -0.00551 2.13728 D74 -1.00859 -0.00020 -0.00098 -0.00944 -0.01042 -1.01901 D75 -0.09599 0.00001 0.00400 0.01553 0.01953 -0.07646 D76 2.03898 -0.00004 0.00345 0.01422 0.01772 2.05670 D77 -2.19009 0.00026 0.00464 0.02070 0.02534 -2.16475 D78 -2.21608 0.00022 0.00405 0.01783 0.02182 -2.19427 D79 -0.08112 0.00016 0.00349 0.01652 0.02000 -0.06112 D80 1.97300 0.00046 0.00469 0.02300 0.02763 2.00062 D81 2.00175 -0.00005 0.00321 0.01445 0.01765 2.01940 D82 -2.14647 -0.00011 0.00266 0.01314 0.01583 -2.13063 D83 -0.09235 0.00019 0.00385 0.01962 0.02346 -0.06889 D84 3.11887 -0.00006 -0.00373 0.00287 -0.00083 3.11804 D85 -0.03162 -0.00039 -0.00256 -0.01194 -0.01442 -0.04604 D86 -0.01337 0.00015 -0.00303 0.00684 0.00383 -0.00955 D87 3.11932 -0.00018 -0.00186 -0.00797 -0.00975 3.10956 D88 -0.03085 0.00052 0.00527 0.02457 0.02978 -0.00108 D89 3.08294 0.00041 0.00324 0.01792 0.02110 3.10404 D90 3.10183 0.00019 0.00644 0.00976 0.01622 3.11805 D91 -0.06756 0.00008 0.00441 0.00312 0.00755 -0.06001 D92 2.13417 -0.00064 -0.00518 -0.02862 -0.03393 2.10023 D93 0.07237 -0.00043 -0.00551 -0.02597 -0.03154 0.04084 D94 -1.98163 -0.00056 -0.00582 -0.02765 -0.03351 -2.01514 D95 -0.97808 -0.00053 -0.00304 -0.02158 -0.02468 -1.00276 D96 -3.03987 -0.00031 -0.00336 -0.01893 -0.02229 -3.06216 D97 1.18931 -0.00044 -0.00368 -0.02060 -0.02426 1.16505 Item Value Threshold Converged? Maximum Force 0.010502 0.002500 NO RMS Force 0.000860 0.001667 YES Maximum Displacement 0.231729 0.010000 NO RMS Displacement 0.059108 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211406 0.000000 3 O 1.352011 2.247047 0.000000 4 C 1.519642 2.418646 2.401388 0.000000 5 C 2.601813 3.740256 2.754254 1.531915 0.000000 6 C 3.942834 4.959139 4.280582 2.544698 1.534705 7 C 5.156761 6.271771 5.171688 3.920031 2.556472 8 C 6.482999 7.526694 6.638716 5.114986 3.934210 9 S 7.944002 9.060336 7.867361 6.698575 5.345730 10 C 9.070142 10.102262 9.196957 7.684918 6.517409 11 C 8.604108 9.567887 8.864562 7.175145 6.166413 12 N 9.137889 10.117353 9.309337 7.788564 6.749517 13 C 8.330852 9.310245 8.442380 7.081831 6.060310 14 O 8.835468 9.799731 8.864857 7.705360 6.711100 15 N 7.018846 7.997776 7.195286 5.728492 4.731311 16 C 7.039542 8.000056 7.334133 5.615780 4.643113 17 H 2.106119 2.696479 3.100866 1.098406 2.179988 18 H 2.106976 2.671123 3.126351 1.097940 2.180474 19 H 2.850084 4.016021 2.662179 2.163020 1.096892 20 H 2.850642 3.999096 2.691383 2.162873 1.097058 21 H 4.204456 5.090899 4.723980 2.765663 2.164276 22 H 4.203419 5.103761 4.706927 2.764327 2.162193 23 H 5.256263 6.400116 5.104316 4.181673 2.754740 24 H 5.322128 6.475143 5.162936 4.236160 2.811728 25 H 6.598027 7.564518 6.889308 5.182242 4.180508 26 H 9.324587 10.307690 9.539256 7.904758 6.831354 27 H 10.022346 11.080707 10.075000 8.669126 7.446739 28 H 9.083180 9.965522 9.480577 7.603173 6.755167 29 H 10.134837 11.114209 10.285081 8.793477 7.745701 30 H 6.283463 7.259702 6.417646 5.092931 4.136217 31 H 6.790127 7.636671 7.282729 5.306997 4.605562 32 H 1.872169 2.268571 0.978012 3.223420 3.729429 6 7 8 9 10 6 C 0.000000 7 C 1.537723 0.000000 8 C 2.571219 1.532307 0.000000 9 S 4.213409 2.802467 1.847185 0.000000 10 C 5.144048 4.030035 2.592839 1.832631 0.000000 11 C 4.734213 3.918661 2.546651 2.725307 1.548346 12 N 5.458994 4.597344 3.507448 3.448782 2.514741 13 C 4.958104 4.201581 3.541403 3.790260 3.475840 14 O 5.794064 5.076761 4.635993 4.767478 4.559873 15 N 3.590894 2.993125 2.530559 3.369599 3.436183 16 C 3.220466 2.613981 1.550497 2.712051 2.547549 17 H 2.793878 4.232505 5.273840 6.959464 7.751681 18 H 2.791901 4.225154 5.240035 6.873702 7.761951 19 H 2.167134 2.790116 4.238965 5.484042 6.722342 20 H 2.164417 2.778395 4.196432 5.373893 6.734072 21 H 1.099772 2.166288 2.777864 4.458894 5.233421 22 H 1.100035 2.178610 2.839294 4.589657 5.216564 23 H 2.156914 1.097527 2.147377 2.891627 4.406966 24 H 2.177387 1.097362 2.159518 3.015110 4.307212 25 H 2.762157 2.153417 1.099087 2.413147 2.835554 26 H 5.409254 4.445665 2.956797 2.435692 1.096247 27 H 6.127630 4.919458 3.577175 2.425256 1.092933 28 H 5.257711 4.673775 3.260321 3.627046 2.169702 29 H 6.463439 5.556740 4.429942 4.100917 2.958426 30 H 3.242853 2.866453 2.934321 3.940251 4.327475 31 H 3.133247 3.049723 2.172144 3.646592 3.314681 32 H 5.251489 6.142182 7.614938 8.817363 10.169743 11 12 13 14 15 11 C 0.000000 12 N 1.447264 0.000000 13 C 2.383380 1.382417 0.000000 14 O 3.555670 2.331023 1.217680 0.000000 15 N 2.357960 2.200571 1.382548 2.330377 0.000000 16 C 1.577741 2.360334 2.386000 3.557707 1.448472 17 H 7.031411 7.542626 6.769346 7.327692 5.452387 18 H 7.317619 8.102539 7.556148 8.300348 6.176503 19 H 6.309389 6.665341 5.796201 6.271062 4.562391 20 H 6.628181 7.295457 6.701838 7.388546 5.410324 21 H 4.925221 5.879776 5.598469 6.551300 4.250863 22 H 4.484143 5.073478 4.470643 5.254581 3.095614 23 H 4.639493 5.389531 5.097457 5.952730 3.991839 24 H 4.092136 4.423472 3.764336 4.437876 2.672887 25 H 2.936444 4.170501 4.415710 5.570720 3.414456 26 H 2.186845 3.397951 4.420730 5.552148 4.237944 27 H 2.197538 2.630714 3.725029 4.633224 4.045495 28 H 1.097974 2.107263 3.140622 4.253566 3.128489 29 H 2.185279 1.008105 2.083426 2.633280 3.156506 30 H 3.342718 3.153454 2.078272 2.625310 1.007230 31 H 2.215855 3.073297 3.098725 4.205716 2.107985 32 H 9.835762 10.255006 9.353508 9.724359 8.125925 16 17 18 19 20 16 C 0.000000 17 H 5.465410 0.000000 18 H 5.814651 1.744279 0.000000 19 H 4.802407 2.536833 3.081290 0.000000 20 H 5.198035 3.081073 2.537751 1.751916 0.000000 21 H 3.531144 3.102823 2.559969 3.072104 2.520093 22 H 2.913628 2.560366 3.099136 2.520893 3.068875 23 H 3.527698 4.737247 4.400198 3.076227 2.523063 24 H 2.842852 4.450426 4.779014 2.598021 3.129155 25 H 2.149317 5.397828 5.073341 4.730142 4.354435 26 H 3.084250 8.014944 7.828863 7.195103 6.986223 27 H 3.437044 8.727582 8.798226 7.559897 7.641483 28 H 2.221122 7.388280 7.630404 7.004462 7.260601 29 H 3.345375 8.532429 9.108606 7.632474 8.274171 30 H 2.188610 4.773218 5.679854 3.809086 4.901641 31 H 1.099160 5.036456 5.384810 4.910974 5.269309 32 H 8.302318 3.831580 3.850640 3.597423 3.617344 21 22 23 24 25 21 H 0.000000 22 H 1.755236 0.000000 23 H 2.520816 3.073543 0.000000 24 H 3.079200 2.534292 1.753988 0.000000 25 H 2.514095 3.118526 2.507128 3.060014 0.000000 26 H 5.272066 5.544692 4.717791 4.945083 2.772623 27 H 6.285762 6.184609 5.243813 5.041755 3.906428 28 H 5.276405 4.915298 5.407026 4.983255 3.337261 29 H 6.868535 6.077085 6.296183 5.348777 5.044253 30 H 4.087514 2.675730 3.892062 2.334753 3.844459 31 H 3.240117 2.612914 3.999635 3.459864 2.334214 32 H 5.659032 5.646062 6.040069 6.103611 7.856857 26 27 28 29 30 26 H 0.000000 27 H 1.776879 0.000000 28 H 2.336625 2.751051 0.000000 29 H 3.791905 2.708392 2.585528 0.000000 30 H 5.109623 4.956563 4.082592 4.062362 0.000000 31 H 3.577984 4.258660 2.355604 4.003268 2.631022 32 H 10.512055 11.039986 10.449845 11.225607 7.319053 31 32 31 H 0.000000 32 H 8.236878 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.260532 0.290144 0.102011 2 8 0 6.253624 0.575949 0.734141 3 8 0 5.286896 0.085763 -1.234203 4 6 0 3.878769 0.118386 0.710733 5 6 0 2.748487 -0.296929 -0.236232 6 6 0 1.405674 -0.440054 0.492937 7 6 0 0.266247 -0.871729 -0.445123 8 6 0 -1.069550 -1.099478 0.270239 9 16 0 -2.335345 -1.826802 -0.861508 10 6 0 -3.635177 -1.458662 0.376815 11 6 0 -3.287133 -0.089182 1.009874 12 7 0 -3.843719 1.046422 0.306176 13 6 0 -2.908933 1.875283 -0.285636 14 8 0 -3.123072 2.874352 -0.948018 15 7 0 -1.678055 1.347628 0.057814 16 6 0 -1.734173 0.159518 0.884443 17 1 0 3.645137 1.071146 1.204858 18 1 0 3.993808 -0.607388 1.526510 19 1 0 2.655197 0.439468 -1.043814 20 1 0 3.005307 -1.246614 -0.721698 21 1 0 1.507704 -1.175871 1.303901 22 1 0 1.156254 0.513362 0.981676 23 1 0 0.555051 -1.806074 -0.943277 24 1 0 0.128537 -0.131404 -1.243344 25 1 0 -0.913816 -1.816577 1.088474 26 1 0 -3.653195 -2.240959 1.144568 27 1 0 -4.609897 -1.434418 -0.116984 28 1 0 -3.600347 -0.092718 2.062220 29 1 0 -4.828628 1.243876 0.221080 30 1 0 -0.833288 1.770963 -0.290998 31 1 0 -1.294103 0.348421 1.873789 32 1 0 6.216168 0.222962 -1.506486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9397878 0.1677373 0.1538482 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1217.3467298731 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10109965 A.U. after 12 cycles Convg = 0.8495D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002984472 RMS 0.000343477 Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.60D-01 RLast= 2.52D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00323 0.00469 Eigenvalues --- 0.00635 0.01416 0.01966 0.02131 0.02347 Eigenvalues --- 0.02606 0.02679 0.03283 0.03355 0.03436 Eigenvalues --- 0.03450 0.03777 0.03874 0.03976 0.04026 Eigenvalues --- 0.04241 0.04685 0.04709 0.04723 0.04736 Eigenvalues --- 0.05181 0.05191 0.05893 0.05966 0.06176 Eigenvalues --- 0.07205 0.08108 0.08216 0.08311 0.08470 Eigenvalues --- 0.09037 0.10425 0.10716 0.10931 0.12134 Eigenvalues --- 0.12191 0.12324 0.13398 0.14298 0.15972 Eigenvalues --- 0.16002 0.16925 0.18057 0.18513 0.21856 Eigenvalues --- 0.21887 0.21955 0.22099 0.22311 0.23881 Eigenvalues --- 0.24518 0.24732 0.24987 0.25825 0.26600 Eigenvalues --- 0.26950 0.27413 0.27499 0.27679 0.27815 Eigenvalues --- 0.27869 0.34144 0.34302 0.34336 0.34362 Eigenvalues --- 0.34366 0.34375 0.34380 0.34391 0.34395 Eigenvalues --- 0.34463 0.34487 0.34518 0.34625 0.37818 Eigenvalues --- 0.42053 0.47698 0.52579 0.61184 0.62745 Eigenvalues --- 0.71358 0.74036 0.81476 0.95031 1.01068 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.95447 0.24074 -0.38030 0.18847 -0.00339 Cosine: 0.739 > 0.670 Length: 1.293 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03723372 RMS(Int)= 0.00029299 Iteration 2 RMS(Cart)= 0.00059631 RMS(Int)= 0.00003742 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003742 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28923 -0.00030 -0.00194 0.00086 -0.00108 2.28814 R2 2.55493 0.00298 0.00533 0.00490 0.01024 2.56517 R3 2.87171 -0.00080 0.00231 -0.00277 -0.00046 2.87125 R4 1.84817 -0.00161 0.00332 -0.00273 0.00060 1.84877 R5 2.89490 0.00008 -0.00217 0.00221 0.00004 2.89494 R6 2.07569 -0.00002 0.00047 -0.00038 0.00009 2.07578 R7 2.07481 -0.00010 0.00052 -0.00059 -0.00007 2.07474 R8 2.90017 0.00012 -0.00020 0.00075 0.00055 2.90072 R9 2.07282 0.00000 -0.00004 0.00007 0.00003 2.07286 R10 2.07314 -0.00006 -0.00007 -0.00002 -0.00009 2.07305 R11 2.90588 -0.00028 -0.00028 -0.00025 -0.00054 2.90534 R12 2.07827 0.00000 0.00013 -0.00011 0.00002 2.07829 R13 2.07876 0.00012 0.00009 0.00032 0.00040 2.07917 R14 2.89564 -0.00013 -0.00076 0.00084 0.00008 2.89572 R15 2.07403 0.00000 0.00024 -0.00034 -0.00009 2.07393 R16 2.07371 -0.00014 -0.00047 0.00041 -0.00006 2.07365 R17 3.49067 -0.00029 0.00081 -0.00025 0.00054 3.49121 R18 2.93001 0.00058 0.00220 0.00098 0.00322 2.93324 R19 2.07697 -0.00001 0.00000 -0.00031 -0.00031 2.07666 R20 3.46317 -0.00032 0.00036 -0.00199 -0.00166 3.46151 R21 2.92595 -0.00010 -0.00016 -0.00084 -0.00102 2.92493 R22 2.07161 0.00003 -0.00026 0.00034 0.00009 2.07170 R23 2.06534 0.00003 0.00016 -0.00016 -0.00000 2.06534 R24 2.73493 -0.00128 -0.00047 -0.00151 -0.00197 2.73296 R25 2.98150 0.00038 0.00182 -0.00026 0.00156 2.98306 R26 2.07487 0.00007 0.00012 0.00042 0.00054 2.07541 R27 2.61239 -0.00085 0.00298 -0.00120 0.00182 2.61421 R28 1.90504 -0.00083 0.00142 -0.00184 -0.00042 1.90462 R29 2.30108 -0.00009 -0.00162 0.00061 -0.00102 2.30007 R30 2.61264 -0.00035 0.00287 -0.00027 0.00262 2.61526 R31 2.73722 -0.00147 -0.00042 -0.00206 -0.00251 2.73471 R32 1.90339 -0.00075 0.00132 -0.00157 -0.00026 1.90313 R33 2.07711 -0.00006 -0.00025 0.00002 -0.00023 2.07688 A1 2.13577 0.00019 -0.00193 0.00448 0.00253 2.13831 A2 2.16886 -0.00007 0.00165 -0.00072 0.00092 2.16978 A3 1.97853 -0.00012 0.00026 -0.00371 -0.00346 1.97507 A4 1.84676 0.00001 -0.00040 0.00413 0.00373 1.85049 A5 2.04194 0.00018 0.00004 0.00012 0.00016 2.04210 A6 1.84997 0.00008 -0.00004 0.00030 0.00029 1.85026 A7 1.85154 -0.00014 0.00017 -0.00196 -0.00176 1.84978 A8 1.93511 -0.00019 0.00095 -0.00091 0.00004 1.93515 A9 1.93627 -0.00003 0.00043 0.00032 0.00075 1.93702 A10 1.83529 0.00010 -0.00198 0.00237 0.00048 1.83577 A11 1.95752 0.00011 -0.00017 0.00097 0.00078 1.95830 A12 1.91331 -0.00008 -0.00038 0.00023 -0.00016 1.91315 A13 1.91294 -0.00003 0.00060 -0.00058 0.00002 1.91296 A14 1.91559 -0.00003 0.00046 -0.00125 -0.00080 1.91478 A15 1.91171 -0.00004 -0.00018 0.00025 0.00007 1.91177 A16 1.84967 0.00006 -0.00030 0.00035 0.00005 1.84972 A17 1.96565 -0.00009 0.00131 -0.00148 -0.00016 1.96550 A18 1.90877 0.00010 0.00023 0.00038 0.00061 1.90938 A19 1.90567 0.00002 -0.00030 -0.00029 -0.00059 1.90508 A20 1.90790 0.00001 0.00039 -0.00060 -0.00021 1.90769 A21 1.92445 -0.00007 -0.00123 0.00111 -0.00011 1.92434 A22 1.84762 0.00004 -0.00052 0.00104 0.00051 1.84813 A23 1.98546 -0.00043 -0.00088 0.00024 -0.00064 1.98482 A24 1.89746 0.00020 0.00046 0.00076 0.00121 1.89868 A25 1.92553 0.00003 0.00067 -0.00227 -0.00159 1.92393 A26 1.89100 0.00024 0.00215 -0.00063 0.00151 1.89252 A27 1.90759 0.00009 -0.00169 0.00127 -0.00041 1.90718 A28 1.85167 -0.00011 -0.00065 0.00069 0.00004 1.85171 A29 1.94966 -0.00006 -0.00032 -0.00031 -0.00067 1.94899 A30 2.02409 0.00005 0.00051 -0.00028 0.00022 2.02430 A31 1.89759 0.00001 -0.00034 0.00078 0.00045 1.89804 A32 1.84283 0.00008 -0.00097 0.00447 0.00359 1.84642 A33 1.87164 0.00005 -0.00105 0.00028 -0.00078 1.87086 A34 1.87089 -0.00012 0.00214 -0.00508 -0.00297 1.86793 A35 1.56373 0.00009 0.00031 -0.00062 -0.00028 1.56345 A36 1.86974 0.00022 -0.00044 0.00060 0.00015 1.86989 A37 1.91935 -0.00015 -0.00018 -0.00056 -0.00069 1.91865 A38 1.90892 0.00007 -0.00033 0.00164 0.00131 1.91024 A39 1.92680 -0.00008 0.00008 -0.00026 -0.00017 1.92662 A40 1.94505 -0.00002 0.00025 0.00002 0.00031 1.94536 A41 1.89399 -0.00004 0.00051 -0.00140 -0.00089 1.89310 A42 1.99190 0.00001 -0.00131 0.00018 -0.00118 1.99071 A43 1.90516 -0.00003 -0.00009 -0.00015 -0.00018 1.90498 A44 1.90170 -0.00002 0.00077 -0.00099 -0.00022 1.90148 A45 1.78871 -0.00002 0.00096 -0.00051 0.00041 1.78913 A46 1.93782 -0.00005 -0.00181 0.00276 0.00099 1.93881 A47 1.93637 0.00012 0.00157 -0.00136 0.00022 1.93659 A48 2.00266 -0.00013 -0.00102 0.00190 0.00082 2.00348 A49 2.17786 -0.00009 0.00102 -0.00166 -0.00060 2.17726 A50 2.10257 0.00022 -0.00001 -0.00026 -0.00023 2.10234 A51 2.22168 -0.00012 -0.00022 0.00155 0.00137 2.22305 A52 1.84091 0.00037 0.00051 -0.00189 -0.00144 1.83947 A53 2.22035 -0.00025 -0.00020 0.00021 0.00005 2.22041 A54 2.00460 -0.00018 -0.00074 0.00158 0.00072 2.00532 A55 2.09469 0.00024 -0.00039 -0.00027 -0.00059 2.09410 A56 2.18325 -0.00006 0.00105 -0.00143 -0.00032 2.18293 A57 1.90225 -0.00024 -0.00035 -0.00014 -0.00046 1.90179 A58 2.00795 0.00036 0.00215 -0.00092 0.00131 2.00926 A59 1.90127 -0.00007 -0.00024 -0.00279 -0.00314 1.89813 A60 1.78524 -0.00003 0.00067 -0.00000 0.00054 1.78578 A61 1.92796 0.00024 0.00137 0.00004 0.00150 1.92946 A62 1.93606 -0.00025 -0.00340 0.00399 0.00058 1.93663 D1 -0.00525 0.00021 0.00167 0.00505 0.00673 0.00148 D2 3.14139 -0.00019 -0.00078 -0.00517 -0.00595 3.13544 D3 -3.10209 -0.00019 -0.00070 -0.00318 -0.00388 -3.10597 D4 1.01349 -0.00014 -0.00193 -0.00231 -0.00429 1.00921 D5 -0.93168 -0.00023 0.00001 -0.00427 -0.00421 -0.93589 D6 0.03434 0.00021 0.00179 0.00728 0.00906 0.04340 D7 -2.13326 0.00027 0.00055 0.00815 0.00866 -2.12460 D8 2.20475 0.00018 0.00249 0.00620 0.00874 2.21349 D9 3.13998 -0.00004 0.00281 -0.00473 -0.00192 3.13806 D10 -1.01067 -0.00006 0.00298 -0.00551 -0.00253 -1.01319 D11 1.01264 -0.00005 0.00275 -0.00529 -0.00254 1.01010 D12 -1.01942 0.00004 0.00362 -0.00499 -0.00136 -1.02078 D13 1.11312 0.00002 0.00380 -0.00577 -0.00197 1.11115 D14 3.13643 0.00003 0.00356 -0.00555 -0.00199 3.13444 D15 1.01310 0.00003 0.00214 -0.00242 -0.00028 1.01282 D16 -3.13755 0.00001 0.00231 -0.00321 -0.00089 -3.13844 D17 -1.11424 0.00002 0.00208 -0.00299 -0.00091 -1.11514 D18 -3.13065 -0.00010 -0.00418 -0.00158 -0.00576 -3.13641 D19 -1.00564 -0.00008 -0.00263 -0.00307 -0.00570 -1.01134 D20 1.00857 0.00004 -0.00330 -0.00179 -0.00508 1.00349 D21 1.02128 -0.00005 -0.00387 -0.00164 -0.00551 1.01577 D22 -3.13688 -0.00003 -0.00232 -0.00313 -0.00545 3.14085 D23 -1.12267 0.00009 -0.00299 -0.00185 -0.00484 -1.12751 D24 -1.00261 -0.00008 -0.00367 -0.00149 -0.00516 -1.00777 D25 1.12241 -0.00006 -0.00212 -0.00298 -0.00510 1.11730 D26 3.13662 0.00006 -0.00279 -0.00170 -0.00449 3.13213 D27 3.08451 0.00021 0.01333 0.00106 0.01439 3.09890 D28 0.97591 0.00004 0.01084 0.00117 0.01201 0.98793 D29 -1.04781 0.00004 0.01099 0.00117 0.01216 -1.03566 D30 0.95900 0.00014 0.01187 0.00199 0.01387 0.97287 D31 -1.14960 -0.00003 0.00938 0.00211 0.01149 -1.13811 D32 3.10987 -0.00003 0.00953 0.00210 0.01163 3.12150 D33 -1.06528 0.00013 0.01298 0.00046 0.01344 -1.05183 D34 3.10931 -0.00004 0.01050 0.00057 0.01107 3.12038 D35 1.08559 -0.00004 0.01064 0.00057 0.01121 1.09680 D36 -3.01044 -0.00027 -0.01794 -0.02283 -0.04076 -3.05120 D37 1.16023 -0.00036 -0.01681 -0.02840 -0.04521 1.11502 D38 -0.94843 -0.00024 -0.01965 -0.02217 -0.04183 -0.99027 D39 -0.89823 -0.00012 -0.01640 -0.02217 -0.03855 -0.93678 D40 -3.01074 -0.00021 -0.01527 -0.02773 -0.04301 -3.05375 D41 1.16378 -0.00009 -0.01811 -0.02151 -0.03963 1.12415 D42 1.11212 -0.00007 -0.01690 -0.02102 -0.03791 1.07422 D43 -1.00039 -0.00016 -0.01577 -0.02658 -0.04236 -1.04275 D44 -3.10906 -0.00004 -0.01861 -0.02036 -0.03898 3.13515 D45 -2.92086 0.00001 -0.00052 0.00479 0.00429 -2.91657 D46 -0.70607 0.00009 -0.00077 0.00741 0.00667 -0.69940 D47 1.28485 0.00001 0.00076 0.00384 0.00461 1.28947 D48 2.72131 -0.00004 -0.00119 -0.01252 -0.01376 2.70755 D49 0.72889 -0.00006 -0.00304 -0.01189 -0.01490 0.71400 D50 -1.45712 0.00006 0.00010 -0.01424 -0.01410 -1.47121 D51 0.55250 -0.00005 -0.00037 -0.01543 -0.01584 0.53666 D52 -1.43991 -0.00007 -0.00221 -0.01479 -0.01698 -1.45689 D53 2.65726 0.00005 0.00093 -0.01715 -0.01618 2.64108 D54 -1.43894 -0.00009 0.00034 -0.01557 -0.01529 -1.45423 D55 2.85183 -0.00010 -0.00150 -0.01493 -0.01643 2.83540 D56 0.66582 0.00001 0.00164 -0.01729 -0.01563 0.65019 D57 0.66716 -0.00007 0.00188 0.00229 0.00416 0.67132 D58 -1.42726 -0.00002 0.00212 0.00257 0.00467 -1.42260 D59 2.77765 0.00008 0.00179 0.00361 0.00537 2.78302 D60 1.54954 0.00013 -0.00147 -0.01281 -0.01437 1.53517 D61 -0.43975 0.00016 -0.00185 -0.01219 -0.01408 -0.45383 D62 -2.55682 0.00004 -0.00422 -0.00983 -0.01410 -2.57092 D63 -2.64399 0.00003 -0.00189 -0.01328 -0.01521 -2.65921 D64 1.64990 0.00006 -0.00227 -0.01266 -0.01492 1.63498 D65 -0.46717 -0.00005 -0.00465 -0.01029 -0.01495 -0.48211 D66 -0.53791 -0.00009 -0.00101 -0.01520 -0.01624 -0.55416 D67 -2.52720 -0.00005 -0.00140 -0.01458 -0.01595 -2.54315 D68 1.63892 -0.00017 -0.00377 -0.01221 -0.01598 1.62294 D69 -1.98843 -0.00018 -0.00300 -0.00932 -0.01235 -2.00078 D70 1.13846 -0.00023 -0.00311 -0.01070 -0.01382 1.12463 D71 0.06879 -0.00022 -0.00313 -0.00973 -0.01288 0.05591 D72 -3.08750 -0.00027 -0.00325 -0.01111 -0.01436 -3.10186 D73 2.13728 -0.00012 -0.00158 -0.01033 -0.01194 2.12534 D74 -1.01901 -0.00017 -0.00169 -0.01171 -0.01342 -1.03243 D75 -0.07646 -0.00008 0.00137 0.01773 0.01905 -0.05741 D76 2.05670 0.00021 0.00405 0.01659 0.02064 2.07734 D77 -2.16475 0.00001 0.00106 0.02122 0.02228 -2.14247 D78 -2.19427 -0.00006 0.00240 0.01787 0.02028 -2.17399 D79 -0.06112 0.00023 0.00508 0.01673 0.02188 -0.03924 D80 2.00062 0.00003 0.00209 0.02136 0.02351 2.02414 D81 2.01940 -0.00004 0.00327 0.01556 0.01880 2.03820 D82 -2.13063 0.00025 0.00595 0.01442 0.02040 -2.11024 D83 -0.06889 0.00004 0.00296 0.01906 0.02203 -0.04686 D84 3.11804 -0.00016 -0.00558 0.00383 -0.00175 3.11628 D85 -0.04604 0.00008 -0.00036 -0.00201 -0.00245 -0.04849 D86 -0.00955 -0.00011 -0.00552 0.00515 -0.00034 -0.00989 D87 3.10956 0.00013 -0.00030 -0.00068 -0.00104 3.10852 D88 -0.00108 0.00009 0.00439 0.01483 0.01933 0.01825 D89 3.10404 0.00007 0.00264 0.01134 0.01409 3.11813 D90 3.11805 0.00033 0.00961 0.00903 0.01865 3.13670 D91 -0.06001 0.00031 0.00787 0.00553 0.01342 -0.04660 D92 2.10023 -0.00035 -0.00526 -0.02079 -0.02595 2.07428 D93 0.04084 -0.00022 -0.00633 -0.02016 -0.02639 0.01444 D94 -2.01514 -0.00037 -0.00686 -0.02199 -0.02869 -2.04383 D95 -1.00276 -0.00034 -0.00330 -0.01713 -0.02041 -1.02317 D96 -3.06216 -0.00021 -0.00437 -0.01650 -0.02085 -3.08300 D97 1.16505 -0.00035 -0.00490 -0.01833 -0.02315 1.14191 Item Value Threshold Converged? Maximum Force 0.002984 0.002500 NO RMS Force 0.000343 0.001667 YES Maximum Displacement 0.146263 0.010000 NO RMS Displacement 0.037470 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210833 0.000000 3 O 1.357429 2.252939 0.000000 4 C 1.519398 2.418510 2.402860 0.000000 5 C 2.601750 3.740004 2.751987 1.531934 0.000000 6 C 3.943428 4.959881 4.278940 2.545625 1.534994 7 C 5.156624 6.271717 5.167494 3.920360 2.556342 8 C 6.483348 7.527432 6.635500 5.115619 3.934248 9 S 7.949153 9.066691 7.866938 6.703787 5.349140 10 C 9.065226 10.097346 9.188626 7.680052 6.513328 11 C 8.577966 9.537895 8.839361 7.148967 6.148437 12 N 9.075299 10.047303 9.249363 7.727568 6.703278 13 C 8.239848 9.207533 8.359686 6.991532 5.994029 14 O 8.715280 9.664243 8.753678 7.589524 6.625213 15 N 6.941520 7.908699 7.132034 5.646156 4.675818 16 C 7.008788 7.964166 7.308348 5.582252 4.621387 17 H 2.106165 2.695491 3.100111 1.098455 2.180072 18 H 2.105399 2.670971 3.130444 1.097904 2.181003 19 H 2.851017 4.015525 2.656842 2.162929 1.096908 20 H 2.849604 3.998793 2.689785 2.162867 1.097008 21 H 4.207192 5.095383 4.725669 2.769900 2.164986 22 H 4.202674 5.101962 4.704284 2.762720 2.162171 23 H 5.263415 6.407606 5.109486 4.188031 2.760905 24 H 5.313508 6.466024 5.146964 4.229370 2.804629 25 H 6.619963 7.590408 6.903358 5.206868 4.196449 26 H 9.332942 10.318935 9.542185 7.913047 6.835108 27 H 10.014032 11.071330 10.063880 8.660813 7.441220 28 H 9.071102 9.950231 9.469007 7.591485 6.750118 29 H 10.067915 11.040167 10.218059 8.730317 7.695817 30 H 6.184564 7.144709 6.342430 4.984914 4.067591 31 H 6.769590 7.610864 7.268599 5.282938 4.593265 32 H 1.879617 2.279801 0.978328 3.227062 3.727770 6 7 8 9 10 6 C 0.000000 7 C 1.537439 0.000000 8 C 2.570476 1.532349 0.000000 9 S 4.215269 2.802120 1.847469 0.000000 10 C 5.139179 4.028356 2.592054 1.831754 0.000000 11 C 4.717288 3.917427 2.548290 2.724306 1.547806 12 N 5.418073 4.581568 3.498826 3.436621 2.512457 13 C 4.898766 4.183429 3.533078 3.788365 3.480785 14 O 5.721580 5.050502 4.623262 4.760314 4.563440 15 N 3.534194 2.990001 2.531970 3.387204 3.446545 16 C 3.195805 2.615642 1.552203 2.717222 2.547627 17 H 2.795594 4.231891 5.270682 6.952248 7.734797 18 H 2.793479 4.228070 5.246207 6.893576 7.769836 19 H 2.166813 2.786853 4.232604 5.469457 6.703997 20 H 2.164683 2.780643 4.202462 5.394192 6.745181 21 H 1.099781 2.165890 2.782718 4.477781 5.243239 22 H 1.100249 2.178438 2.832397 4.574718 5.194929 23 H 2.157528 1.097477 2.148502 2.911256 4.417437 24 H 2.175954 1.097329 2.159225 2.994266 4.296332 25 H 2.779896 2.153667 1.098922 2.412664 2.837262 26 H 5.410945 4.442188 2.952501 2.434393 1.096295 27 H 6.121543 4.919366 3.578008 2.425486 1.092933 28 H 5.254197 4.681655 3.270049 3.630030 2.169277 29 H 6.421564 5.535933 4.417929 4.078404 2.950375 30 H 3.172564 2.873006 2.942192 3.971840 4.343588 31 H 3.117156 3.055467 2.171220 3.645508 3.306993 32 H 5.250767 6.137648 7.611826 8.816306 10.161117 11 12 13 14 15 11 C 0.000000 12 N 1.446222 0.000000 13 C 2.383922 1.383380 0.000000 14 O 3.555802 2.332210 1.217143 0.000000 15 N 2.358130 2.201237 1.383935 2.331196 0.000000 16 C 1.578569 2.360596 2.386577 3.557599 1.447146 17 H 6.994088 7.465868 6.659295 7.188651 5.351800 18 H 7.298289 8.050070 7.471935 8.192465 6.093602 19 H 6.284333 6.610585 5.725617 6.178648 4.512971 20 H 6.623603 7.267255 6.657399 7.326921 5.375802 21 H 4.916093 5.848775 5.545865 6.486618 4.193101 22 H 4.450760 5.011489 4.384885 5.155064 3.008332 23 H 4.646765 5.388409 5.097815 5.947094 4.004016 24 H 4.093408 4.409797 3.756413 4.420034 2.697391 25 H 2.943715 4.169476 4.411371 5.562574 3.411472 26 H 2.186280 3.398722 4.423197 5.554615 4.239290 27 H 2.197281 2.632846 3.739219 4.647356 4.065209 28 H 1.098259 2.107267 3.137799 4.251331 3.120798 29 H 2.183797 1.007881 2.083982 2.634873 3.157099 30 H 3.343294 3.154144 2.079075 2.625583 1.007094 31 H 2.217595 3.084264 3.110239 4.219435 2.107138 32 H 9.809638 10.192085 9.266942 9.606826 8.060843 16 17 18 19 20 16 C 0.000000 17 H 5.424898 0.000000 18 H 5.780030 1.744610 0.000000 19 H 4.783902 2.536041 3.081577 0.000000 20 H 5.185765 3.081114 2.538707 1.751925 0.000000 21 H 3.503249 3.109497 2.565408 3.072249 2.518951 22 H 2.876113 2.559455 3.096645 2.521954 3.068948 23 H 3.532113 4.742141 4.407650 3.080980 2.532295 24 H 2.862160 4.443876 4.775342 2.586769 3.123086 25 H 2.148437 5.424360 5.104197 4.738750 4.367975 26 H 3.076781 8.014279 7.850519 7.184606 7.001581 27 H 3.441405 8.704003 8.804328 7.538075 7.654617 28 H 2.222229 7.367587 7.624332 6.993339 7.265847 29 H 3.345615 8.453033 9.056953 7.570280 8.242562 30 H 2.187091 4.640202 5.568449 3.755216 4.860163 31 H 1.099036 5.014926 5.349061 4.912274 5.255886 32 H 8.276234 3.833244 3.857827 3.591641 3.615671 21 22 23 24 25 21 H 0.000000 22 H 1.755749 0.000000 23 H 2.516909 3.074169 0.000000 24 H 3.078153 2.536845 1.753947 0.000000 25 H 2.539341 3.137944 2.493078 3.060074 0.000000 26 H 5.289032 5.533530 4.720115 4.933133 2.770313 27 H 6.295619 6.158602 5.260150 5.030337 3.907924 28 H 5.279383 4.898520 5.418168 4.994635 3.356051 29 H 6.839903 6.015053 6.290043 5.325075 5.042305 30 H 4.012098 2.563037 3.915659 2.387569 3.842008 31 H 3.204347 2.600107 3.994384 3.493597 2.325344 32 H 5.662622 5.644506 6.044787 6.086065 7.872006 26 27 28 29 30 26 H 0.000000 27 H 1.776351 0.000000 28 H 2.338953 2.744709 0.000000 29 H 3.792264 2.700244 2.588764 0.000000 30 H 5.114130 4.984192 4.071912 4.062985 0.000000 31 H 3.558043 4.255393 2.357686 4.016943 2.623097 32 H 10.515967 11.027912 10.437942 11.154720 7.242009 31 32 31 H 0.000000 32 H 8.223370 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.236182 0.284647 0.100095 2 8 0 6.223774 0.601430 0.724938 3 8 0 5.263363 0.046232 -1.235955 4 6 0 3.853141 0.122891 0.708044 5 6 0 2.729907 -0.330973 -0.229600 6 6 0 1.384745 -0.462853 0.497967 7 6 0 0.251885 -0.925039 -0.433016 8 6 0 -1.090096 -1.122365 0.279896 9 16 0 -2.368831 -1.822730 -0.854769 10 6 0 -3.663439 -1.417936 0.376269 11 6 0 -3.287659 -0.052639 1.001133 12 7 0 -3.801696 1.088743 0.276859 13 6 0 -2.834994 1.895183 -0.296623 14 8 0 -3.010365 2.892710 -0.971621 15 7 0 -1.623852 1.345033 0.085143 16 6 0 -1.725816 0.151842 0.897627 17 1 0 3.610502 1.089280 1.170451 18 1 0 3.971389 -0.575584 1.546818 19 1 0 2.633427 0.379633 -1.059623 20 1 0 2.996575 -1.292767 -0.684867 21 1 0 1.486999 -1.176727 1.328297 22 1 0 1.128207 0.502084 0.960171 23 1 0 0.541624 -1.876537 -0.896869 24 1 0 0.122913 -0.211786 -1.256889 25 1 0 -0.952687 -1.842580 1.098455 26 1 0 -3.700081 -2.194556 1.149174 27 1 0 -4.636663 -1.376563 -0.119339 28 1 0 -3.617327 -0.037050 2.048630 29 1 0 -4.779697 1.304904 0.164552 30 1 0 -0.761535 1.755915 -0.233956 31 1 0 -1.291400 0.316141 1.893703 32 1 0 6.190568 0.183919 -1.516061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9318306 0.1696308 0.1552242 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1218.7164382209 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10120657 A.U. after 11 cycles Convg = 0.7742D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002060631 RMS 0.000288811 Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.49D-01 RLast= 1.77D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00228 0.00230 0.00231 0.00328 0.00387 Eigenvalues --- 0.00658 0.01405 0.01787 0.02283 0.02349 Eigenvalues --- 0.02665 0.02695 0.03274 0.03369 0.03435 Eigenvalues --- 0.03455 0.03782 0.03879 0.03977 0.04043 Eigenvalues --- 0.04247 0.04691 0.04714 0.04729 0.04737 Eigenvalues --- 0.05162 0.05184 0.05895 0.05961 0.06170 Eigenvalues --- 0.07206 0.08150 0.08227 0.08309 0.08472 Eigenvalues --- 0.08985 0.10456 0.10713 0.10927 0.12140 Eigenvalues --- 0.12188 0.12334 0.13436 0.14432 0.15943 Eigenvalues --- 0.15991 0.17235 0.18023 0.18576 0.21843 Eigenvalues --- 0.21924 0.22032 0.22106 0.22371 0.24177 Eigenvalues --- 0.24536 0.24650 0.24992 0.26126 0.26698 Eigenvalues --- 0.27004 0.27407 0.27547 0.27676 0.27813 Eigenvalues --- 0.27922 0.34155 0.34300 0.34333 0.34355 Eigenvalues --- 0.34367 0.34377 0.34383 0.34394 0.34398 Eigenvalues --- 0.34464 0.34489 0.34536 0.34626 0.37982 Eigenvalues --- 0.42052 0.47589 0.61182 0.61520 0.62382 Eigenvalues --- 0.71143 0.75440 0.77130 0.95468 1.01750 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.92705 0.20911 -0.04242 -0.17231 0.05743 DIIS coeff's: 0.02114 Cosine: 0.628 > 0.500 Length: 1.420 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01337744 RMS(Int)= 0.00008086 Iteration 2 RMS(Cart)= 0.00010438 RMS(Int)= 0.00003081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28814 -0.00052 -0.00170 0.00086 -0.00084 2.28730 R2 2.56517 -0.00105 0.00254 0.00147 0.00401 2.56918 R3 2.87125 -0.00065 0.00068 -0.00196 -0.00128 2.86997 R4 1.84877 -0.00206 0.00040 -0.00186 -0.00146 1.84731 R5 2.89494 0.00004 -0.00105 0.00109 0.00004 2.89498 R6 2.07578 -0.00007 0.00024 -0.00035 -0.00011 2.07567 R7 2.07474 -0.00005 0.00032 -0.00039 -0.00007 2.07467 R8 2.90072 -0.00001 0.00015 0.00001 0.00016 2.90088 R9 2.07286 -0.00007 -0.00008 -0.00007 -0.00015 2.07271 R10 2.07305 -0.00006 -0.00007 -0.00009 -0.00016 2.07289 R11 2.90534 0.00005 0.00030 -0.00024 0.00005 2.90539 R12 2.07829 -0.00000 -0.00003 0.00003 -0.00001 2.07828 R13 2.07917 -0.00009 -0.00008 0.00000 -0.00008 2.07909 R14 2.89572 -0.00027 0.00011 -0.00084 -0.00074 2.89498 R15 2.07393 0.00000 0.00004 -0.00008 -0.00004 2.07389 R16 2.07365 -0.00010 -0.00021 -0.00002 -0.00023 2.07342 R17 3.49121 -0.00045 0.00048 -0.00160 -0.00112 3.49009 R18 2.93324 0.00027 0.00126 0.00129 0.00258 2.93581 R19 2.07666 0.00011 -0.00016 0.00028 0.00012 2.07678 R20 3.46151 -0.00014 -0.00028 -0.00085 -0.00114 3.46037 R21 2.92493 -0.00023 -0.00033 -0.00099 -0.00134 2.92359 R22 2.07170 0.00004 -0.00022 0.00034 0.00012 2.07182 R23 2.06534 0.00007 0.00001 0.00016 0.00017 2.06551 R24 2.73296 -0.00073 -0.00147 -0.00036 -0.00181 2.73115 R25 2.98306 0.00005 0.00009 0.00142 0.00149 2.98455 R26 2.07541 0.00002 0.00003 0.00034 0.00037 2.07578 R27 2.61421 -0.00155 0.00017 -0.00086 -0.00066 2.61355 R28 1.90462 -0.00062 -0.00078 0.00008 -0.00070 1.90392 R29 2.30007 0.00034 -0.00172 0.00164 -0.00008 2.29999 R30 2.61526 -0.00112 0.00016 -0.00003 0.00013 2.61539 R31 2.73471 -0.00083 -0.00134 -0.00085 -0.00221 2.73250 R32 1.90313 -0.00059 -0.00081 0.00022 -0.00059 1.90254 R33 2.07688 -0.00012 -0.00033 -0.00004 -0.00037 2.07650 A1 2.13831 -0.00065 -0.00192 0.00135 -0.00058 2.13773 A2 2.16978 0.00020 0.00141 -0.00062 0.00079 2.17057 A3 1.97507 0.00046 0.00051 -0.00070 -0.00019 1.97488 A4 1.85049 -0.00083 0.00212 -0.00399 -0.00187 1.84862 A5 2.04210 0.00024 -0.00021 0.00109 0.00089 2.04299 A6 1.85026 -0.00008 -0.00034 0.00004 -0.00028 1.84998 A7 1.84978 0.00009 0.00006 0.00057 0.00065 1.85043 A8 1.93515 -0.00010 0.00080 -0.00144 -0.00064 1.93451 A9 1.93702 -0.00024 0.00058 -0.00152 -0.00095 1.93607 A10 1.83577 0.00010 -0.00114 0.00146 0.00037 1.83614 A11 1.95830 -0.00007 0.00033 -0.00041 -0.00009 1.95821 A12 1.91315 -0.00003 -0.00002 -0.00027 -0.00030 1.91285 A13 1.91296 0.00001 0.00017 -0.00034 -0.00017 1.91280 A14 1.91478 0.00006 0.00000 0.00001 0.00001 1.91479 A15 1.91177 0.00001 -0.00021 0.00018 -0.00003 1.91174 A16 1.84972 0.00003 -0.00030 0.00091 0.00062 1.85034 A17 1.96550 -0.00013 0.00109 -0.00154 -0.00044 1.96505 A18 1.90938 0.00004 -0.00038 0.00076 0.00038 1.90976 A19 1.90508 0.00002 -0.00017 -0.00033 -0.00050 1.90459 A20 1.90769 0.00007 -0.00013 0.00056 0.00044 1.90813 A21 1.92434 0.00003 -0.00004 0.00012 0.00007 1.92441 A22 1.84813 -0.00002 -0.00048 0.00057 0.00009 1.84821 A23 1.98482 0.00000 0.00026 -0.00061 -0.00035 1.98447 A24 1.89868 -0.00007 -0.00058 0.00013 -0.00045 1.89822 A25 1.92393 0.00010 0.00058 -0.00023 0.00035 1.92428 A26 1.89252 0.00003 0.00025 -0.00012 0.00012 1.89264 A27 1.90718 -0.00013 -0.00043 -0.00064 -0.00108 1.90610 A28 1.85171 0.00008 -0.00010 0.00165 0.00155 1.85326 A29 1.94899 0.00013 -0.00035 0.00063 0.00027 1.94926 A30 2.02430 -0.00010 0.00050 -0.00110 -0.00059 2.02371 A31 1.89804 -0.00012 0.00027 -0.00048 -0.00021 1.89784 A32 1.84642 -0.00013 -0.00039 0.00029 -0.00007 1.84634 A33 1.87086 0.00002 -0.00099 0.00014 -0.00086 1.86999 A34 1.86793 0.00022 0.00087 0.00062 0.00147 1.86940 A35 1.56345 0.00017 -0.00040 -0.00105 -0.00144 1.56201 A36 1.86989 -0.00003 -0.00043 -0.00118 -0.00166 1.86823 A37 1.91865 0.00006 -0.00005 0.00044 0.00043 1.91908 A38 1.91024 0.00004 -0.00045 0.00189 0.00146 1.91169 A39 1.92662 -0.00003 0.00033 -0.00069 -0.00035 1.92627 A40 1.94536 0.00000 0.00011 0.00061 0.00077 1.94613 A41 1.89310 -0.00004 0.00042 -0.00102 -0.00061 1.89249 A42 1.99071 0.00004 -0.00068 -0.00057 -0.00125 1.98946 A43 1.90498 -0.00001 -0.00009 -0.00130 -0.00139 1.90359 A44 1.90148 -0.00001 0.00041 0.00050 0.00091 1.90240 A45 1.78913 -0.00011 0.00034 0.00005 0.00035 1.78947 A46 1.93881 -0.00004 -0.00022 0.00005 -0.00015 1.93866 A47 1.93659 0.00012 0.00023 0.00127 0.00153 1.93812 A48 2.00348 -0.00018 -0.00018 -0.00008 -0.00035 2.00312 A49 2.17726 -0.00005 0.00049 -0.00103 -0.00050 2.17676 A50 2.10234 0.00023 -0.00032 0.00110 0.00082 2.10316 A51 2.22305 -0.00037 0.00008 -0.00027 -0.00014 2.22291 A52 1.83947 0.00069 0.00008 0.00089 0.00085 1.84033 A53 2.22041 -0.00032 -0.00015 -0.00052 -0.00061 2.21979 A54 2.00532 -0.00022 0.00007 -0.00030 -0.00040 2.00492 A55 2.09410 0.00026 -0.00068 0.00132 0.00071 2.09481 A56 2.18293 -0.00004 0.00055 -0.00099 -0.00037 2.18255 A57 1.90179 -0.00002 -0.00028 -0.00050 -0.00080 1.90098 A58 2.00926 0.00023 0.00083 0.00070 0.00160 2.01087 A59 1.89813 -0.00007 -0.00043 -0.00155 -0.00203 1.89610 A60 1.78578 -0.00017 0.00011 0.00007 0.00008 1.78586 A61 1.92946 0.00015 0.00032 0.00207 0.00247 1.93193 A62 1.93663 -0.00011 -0.00048 -0.00053 -0.00102 1.93562 D1 0.00148 -0.00012 -0.00067 -0.00254 -0.00321 -0.00174 D2 3.13544 0.00010 0.00122 0.00190 0.00313 3.13857 D3 -3.10597 0.00017 0.00147 0.00521 0.00667 -3.09930 D4 1.00921 0.00020 0.00084 0.00631 0.00713 1.01634 D5 -0.93589 0.00009 0.00213 0.00442 0.00657 -0.92932 D6 0.04340 -0.00005 -0.00046 0.00066 0.00020 0.04360 D7 -2.12460 -0.00002 -0.00109 0.00177 0.00066 -2.12395 D8 2.21349 -0.00014 0.00020 -0.00013 0.00009 2.21358 D9 3.13806 0.00003 0.00073 0.00039 0.00111 3.13918 D10 -1.01319 0.00003 0.00093 -0.00008 0.00085 -1.01234 D11 1.01010 0.00006 0.00065 0.00068 0.00133 1.01142 D12 -1.02078 0.00002 0.00080 0.00007 0.00087 -1.01991 D13 1.11115 0.00003 0.00100 -0.00039 0.00061 1.11175 D14 3.13444 0.00005 0.00072 0.00036 0.00108 3.13552 D15 1.01282 -0.00007 0.00029 0.00005 0.00035 1.01316 D16 -3.13844 -0.00007 0.00049 -0.00041 0.00008 -3.13835 D17 -1.11514 -0.00004 0.00022 0.00034 0.00056 -1.11459 D18 -3.13641 -0.00002 0.00059 -0.00094 -0.00035 -3.13676 D19 -1.01134 0.00001 0.00090 -0.00072 0.00018 -1.01116 D20 1.00349 0.00001 0.00002 0.00020 0.00022 1.00371 D21 1.01577 0.00002 0.00041 -0.00031 0.00009 1.01586 D22 3.14085 0.00005 0.00072 -0.00009 0.00062 3.14147 D23 -1.12751 0.00005 -0.00016 0.00082 0.00066 -1.12685 D24 -1.00777 -0.00005 0.00088 -0.00152 -0.00064 -1.00841 D25 1.11730 -0.00002 0.00119 -0.00130 -0.00011 1.11719 D26 3.13213 -0.00002 0.00031 -0.00039 -0.00007 3.13206 D27 3.09890 0.00004 0.00182 0.00083 0.00265 3.10155 D28 0.98793 0.00006 0.00175 0.00129 0.00305 0.99097 D29 -1.03566 -0.00006 0.00188 -0.00063 0.00125 -1.03441 D30 0.97287 0.00003 0.00165 0.00050 0.00215 0.97502 D31 -1.13811 0.00004 0.00159 0.00096 0.00255 -1.13556 D32 3.12150 -0.00007 0.00172 -0.00097 0.00075 3.12225 D33 -1.05183 0.00000 0.00233 -0.00058 0.00175 -1.05009 D34 3.12038 0.00002 0.00227 -0.00012 0.00215 3.12252 D35 1.09680 -0.00009 0.00240 -0.00204 0.00035 1.09715 D36 -3.05120 0.00003 0.00714 0.00561 0.01275 -3.03845 D37 1.11502 0.00018 0.00754 0.00554 0.01308 1.12810 D38 -0.99027 0.00005 0.00587 0.00585 0.01172 -0.97855 D39 -0.93678 -0.00004 0.00674 0.00529 0.01203 -0.92475 D40 -3.05375 0.00011 0.00714 0.00522 0.01236 -3.04139 D41 1.12415 -0.00002 0.00547 0.00553 0.01100 1.13515 D42 1.07422 -0.00000 0.00652 0.00683 0.01336 1.08757 D43 -1.04275 0.00015 0.00693 0.00677 0.01369 -1.02906 D44 3.13515 0.00002 0.00525 0.00708 0.01233 -3.13571 D45 -2.91657 0.00012 -0.00093 -0.00072 -0.00163 -2.91820 D46 -0.69940 -0.00002 -0.00080 -0.00148 -0.00225 -0.70165 D47 1.28947 0.00018 -0.00042 -0.00058 -0.00099 1.28848 D48 2.70755 0.00001 -0.00143 -0.00411 -0.00558 2.70197 D49 0.71400 0.00010 -0.00185 -0.00427 -0.00608 0.70792 D50 -1.47121 0.00014 -0.00148 -0.00282 -0.00427 -1.47549 D51 0.53666 0.00002 -0.00102 -0.00441 -0.00547 0.53119 D52 -1.45689 0.00011 -0.00143 -0.00458 -0.00597 -1.46286 D53 2.64108 0.00015 -0.00106 -0.00313 -0.00416 2.63692 D54 -1.45423 -0.00004 -0.00009 -0.00498 -0.00511 -1.45934 D55 2.83540 0.00005 -0.00050 -0.00514 -0.00562 2.82979 D56 0.65019 0.00009 -0.00013 -0.00369 -0.00381 0.64638 D57 0.67132 0.00007 0.00254 0.00714 0.00965 0.68097 D58 -1.42260 0.00010 0.00241 0.00843 0.01082 -1.41178 D59 2.78302 0.00008 0.00219 0.00826 0.01041 2.79343 D60 1.53517 -0.00006 -0.00335 -0.01142 -0.01483 1.52033 D61 -0.45383 0.00006 -0.00332 -0.01032 -0.01365 -0.46748 D62 -2.57092 -0.00008 -0.00383 -0.01138 -0.01523 -2.58615 D63 -2.65921 -0.00002 -0.00348 -0.01200 -0.01551 -2.67472 D64 1.63498 0.00009 -0.00344 -0.01089 -0.01433 1.62065 D65 -0.48211 -0.00005 -0.00395 -0.01195 -0.01591 -0.49802 D66 -0.55416 -0.00009 -0.00264 -0.01334 -0.01601 -0.57017 D67 -2.54315 0.00002 -0.00261 -0.01224 -0.01483 -2.55798 D68 1.62294 -0.00012 -0.00311 -0.01330 -0.01641 1.60654 D69 -2.00078 -0.00015 -0.00100 -0.00945 -0.01045 -2.01123 D70 1.12463 -0.00019 -0.00173 -0.01082 -0.01253 1.11210 D71 0.05591 -0.00021 -0.00123 -0.01125 -0.01251 0.04340 D72 -3.10186 -0.00024 -0.00196 -0.01262 -0.01459 -3.11646 D73 2.12534 -0.00014 -0.00085 -0.00972 -0.01060 2.11474 D74 -1.03243 -0.00018 -0.00158 -0.01109 -0.01268 -1.04511 D75 -0.05741 -0.00003 0.00271 0.00950 0.01219 -0.04522 D76 2.07734 0.00014 0.00359 0.01011 0.01371 2.09104 D77 -2.14247 -0.00002 0.00322 0.01046 0.01368 -2.12879 D78 -2.17399 -0.00002 0.00335 0.01074 0.01410 -2.15989 D79 -0.03924 0.00015 0.00423 0.01135 0.01562 -0.02362 D80 2.02414 -0.00001 0.00386 0.01170 0.01560 2.03973 D81 2.03820 0.00003 0.00333 0.01007 0.01337 2.05158 D82 -2.11024 0.00020 0.00420 0.01068 0.01489 -2.09534 D83 -0.04686 0.00004 0.00383 0.01103 0.01487 -0.03199 D84 3.11628 -0.00006 -0.00281 0.00117 -0.00162 3.11466 D85 -0.04849 0.00016 -0.00246 0.00606 0.00356 -0.04493 D86 -0.00989 -0.00003 -0.00215 0.00250 0.00038 -0.00951 D87 3.10852 0.00020 -0.00180 0.00739 0.00556 3.11408 D88 0.01825 -0.00005 0.00573 0.00269 0.00850 0.02675 D89 3.11813 -0.00001 0.00374 0.00308 0.00690 3.12504 D90 3.13670 0.00017 0.00608 0.00757 0.01367 -3.13281 D91 -0.04660 0.00021 0.00409 0.00797 0.01208 -0.03452 D92 2.07428 -0.00008 -0.00636 -0.00933 -0.01565 2.05863 D93 0.01444 -0.00006 -0.00648 -0.00912 -0.01553 -0.00108 D94 -2.04383 -0.00009 -0.00676 -0.01133 -0.01798 -2.06182 D95 -1.02317 -0.00013 -0.00418 -0.00982 -0.01400 -1.03716 D96 -3.08300 -0.00011 -0.00431 -0.00960 -0.01387 -3.09688 D97 1.14191 -0.00014 -0.00458 -0.01181 -0.01633 1.12557 Item Value Threshold Converged? Maximum Force 0.002061 0.002500 YES RMS Force 0.000289 0.001667 YES Maximum Displacement 0.070073 0.010000 NO RMS Displacement 0.013375 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210389 0.000000 3 O 1.359551 2.254094 0.000000 4 C 1.518721 2.418010 2.403862 0.000000 5 C 2.601900 3.739799 2.753026 1.531958 0.000000 6 C 3.943252 4.959404 4.280046 2.545640 1.535081 7 C 5.156468 6.271149 5.168090 3.920174 2.556060 8 C 6.482696 7.526393 6.635817 5.115089 3.933600 9 S 7.947644 9.064300 7.866630 6.702029 5.347694 10 C 9.062724 10.094627 9.186970 7.677799 6.510804 11 C 8.582408 9.544804 8.840636 7.155889 6.151249 12 N 9.077882 10.055614 9.243476 7.734863 6.701427 13 C 8.241658 9.215868 8.352015 6.998747 5.991587 14 O 8.714937 9.672889 8.739733 7.596165 6.618878 15 N 6.945404 7.916469 7.130984 5.653991 4.678637 16 C 7.013051 7.970480 7.310290 5.588914 4.624810 17 H 2.105321 2.697295 3.100786 1.098397 2.179588 18 H 2.105280 2.669224 3.132024 1.097866 2.180313 19 H 2.850850 4.016378 2.656754 2.162670 1.096829 20 H 2.850459 3.997586 2.691712 2.162702 1.096924 21 H 4.207384 5.094161 4.727638 2.770152 2.165340 22 H 4.201498 5.101772 4.704308 2.762351 2.161849 23 H 5.264539 6.407155 5.111937 4.188230 2.761442 24 H 5.312743 6.465758 5.146234 4.228853 2.803930 25 H 6.615883 7.584371 6.902813 5.201458 4.193130 26 H 9.318887 10.302824 9.532020 7.898036 6.822686 27 H 10.016878 11.074222 10.067291 8.663792 7.443584 28 H 9.081405 9.962954 9.476394 7.604285 6.758962 29 H 10.069306 11.048772 10.208392 8.737231 7.691092 30 H 6.189005 7.152216 6.343736 4.993032 4.073633 31 H 6.775715 7.619155 7.272795 5.291407 4.598216 32 H 1.879631 2.279138 0.977556 3.226268 3.727838 6 7 8 9 10 6 C 0.000000 7 C 1.537467 0.000000 8 C 2.569880 1.531959 0.000000 9 S 4.213773 2.801549 1.846875 0.000000 10 C 5.136786 4.025897 2.589327 1.831151 0.000000 11 C 4.723174 3.916635 2.549307 2.721602 1.547099 12 N 5.422278 4.571648 3.492564 3.422183 2.510045 13 C 4.903393 4.173205 3.527359 3.780457 3.482886 14 O 5.724317 5.035090 4.614456 4.747430 4.564490 15 N 3.542449 2.989309 2.533450 3.392455 3.451878 16 C 3.202530 2.615987 1.553566 2.717683 2.546438 17 H 2.794601 4.230776 5.268493 6.951579 7.732483 18 H 2.792761 4.227230 5.245699 6.888687 7.766246 19 H 2.166835 2.786483 4.231119 5.471156 6.702381 20 H 2.164676 2.780485 4.202643 5.390232 6.741615 21 H 1.099778 2.166234 2.783442 4.472655 5.239686 22 H 1.100207 2.178484 2.831069 4.576682 5.194480 23 H 2.157201 1.097458 2.148238 2.905023 4.412074 24 H 2.176142 1.097208 2.158001 2.999855 4.296206 25 H 2.773870 2.153217 1.098984 2.411478 2.833208 26 H 5.396874 4.433221 2.943138 2.434226 1.096358 27 H 6.123856 4.920836 3.578038 2.426137 1.093022 28 H 5.265825 4.687140 3.277583 3.632359 2.169478 29 H 6.423878 5.521256 4.407903 4.054489 2.942675 30 H 3.183507 2.879297 2.948038 3.985790 4.352231 31 H 3.124483 3.056121 2.170758 3.643741 3.301873 32 H 5.250814 6.137730 7.611473 8.815692 10.158954 11 12 13 14 15 11 C 0.000000 12 N 1.445263 0.000000 13 C 2.382546 1.383029 0.000000 14 O 3.554354 2.331773 1.217100 0.000000 15 N 2.357952 2.201728 1.384003 2.330867 0.000000 16 C 1.579358 2.360831 2.385331 3.556126 1.445975 17 H 7.000578 7.477718 6.672265 7.204684 5.361091 18 H 7.308706 8.061878 7.483470 8.204076 6.104830 19 H 6.282271 6.602374 5.716371 6.164284 4.509975 20 H 6.625757 7.260250 6.649076 7.311792 5.376420 21 H 4.927575 5.859501 5.556532 6.495928 4.206091 22 H 4.458168 5.024172 4.399697 5.171732 3.021622 23 H 4.644299 5.372299 5.081483 5.922891 4.001017 24 H 4.086467 4.391360 3.736299 4.393243 2.688275 25 H 2.948446 4.168523 4.409050 5.557789 3.412425 26 H 2.185448 3.399299 4.422868 5.554629 4.236882 27 H 2.197272 2.635318 3.750881 4.659008 4.079385 28 H 1.098454 2.106472 3.132891 4.247052 3.115548 29 H 2.182326 1.007513 2.083835 2.634916 3.157429 30 H 3.343098 3.154427 2.079294 2.625376 1.006780 31 H 2.219956 3.092201 3.114963 4.225900 2.105248 32 H 9.810235 10.185740 9.259019 9.592727 8.059374 16 17 18 19 20 16 C 0.000000 17 H 5.430103 0.000000 18 H 5.790223 1.744777 0.000000 19 H 4.782033 2.535427 3.080859 0.000000 20 H 5.189466 3.080600 2.537519 1.752202 0.000000 21 H 3.516088 3.108537 2.564891 3.072443 2.519242 22 H 2.882875 2.557992 3.096081 2.521299 3.068626 23 H 3.532354 4.741480 4.406359 3.082424 2.533017 24 H 2.855129 4.442829 4.774265 2.585962 3.122288 25 H 2.150789 5.414918 5.098624 4.735031 4.368601 26 H 3.068169 7.996903 7.833565 7.173987 6.991015 27 H 3.444668 8.708856 8.804114 7.543377 7.653628 28 H 2.224187 7.376871 7.643425 6.994438 7.276941 29 H 3.345628 8.466747 9.068967 7.558648 8.230561 30 H 2.185539 4.648214 5.578969 3.756359 4.865220 31 H 1.098837 5.019795 5.363142 4.910163 5.263013 32 H 8.277459 3.832823 3.857020 3.591826 3.616338 21 22 23 24 25 21 H 0.000000 22 H 1.755770 0.000000 23 H 2.515917 3.073947 0.000000 24 H 3.078477 2.537275 1.754855 0.000000 25 H 2.534107 3.127656 2.496999 3.059072 0.000000 26 H 5.272853 5.518219 4.712056 4.927611 2.757907 27 H 6.294193 6.165438 5.255660 5.037043 3.903868 28 H 5.300399 4.907237 5.425335 4.990513 3.370571 29 H 6.849310 6.028391 6.266658 5.301433 5.038976 30 H 4.025505 2.576708 3.920766 2.388149 3.844076 31 H 3.221248 2.603699 3.997349 3.485889 2.324991 32 H 5.662906 5.643671 6.046674 6.085455 7.870488 26 27 28 29 30 26 H 0.000000 27 H 1.776085 0.000000 28 H 2.342337 2.739193 0.000000 29 H 3.792838 2.693395 2.590846 0.000000 30 H 5.112799 5.003278 4.064479 4.063151 0.000000 31 H 3.542608 4.253938 2.362318 4.027536 2.615809 32 H 10.505069 11.031077 10.444415 11.144574 7.242894 31 32 31 H 0.000000 32 H 8.226643 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.237135 0.282478 0.101024 2 8 0 6.228505 0.577922 0.729467 3 8 0 5.259155 0.074941 -1.242413 4 6 0 3.856875 0.107011 0.709799 5 6 0 2.729242 -0.324793 -0.233006 6 6 0 1.386936 -0.471339 0.497208 7 6 0 0.249935 -0.911137 -0.439600 8 6 0 -1.089858 -1.119215 0.273531 9 16 0 -2.368306 -1.812668 -0.864732 10 6 0 -3.659057 -1.425064 0.374961 11 6 0 -3.291185 -0.058722 1.000498 12 7 0 -3.804168 1.078629 0.271067 13 6 0 -2.836149 1.893916 -0.286621 14 8 0 -3.010064 2.890141 -0.963836 15 7 0 -1.625517 1.351402 0.107728 16 6 0 -1.728503 0.148889 0.904095 17 1 0 3.616256 1.062696 1.194819 18 1 0 3.977253 -0.610740 1.531779 19 1 0 2.630211 0.404404 -1.046331 20 1 0 2.992977 -1.276574 -0.710289 21 1 0 1.491517 -1.203340 1.311303 22 1 0 1.133827 0.483646 0.981354 23 1 0 0.535835 -1.853865 -0.923272 24 1 0 0.119257 -0.180282 -1.247461 25 1 0 -0.948830 -1.847482 1.084397 26 1 0 -3.682918 -2.203825 1.146300 27 1 0 -4.636451 -1.392107 -0.113210 28 1 0 -3.627607 -0.041889 2.046030 29 1 0 -4.782043 1.285054 0.143669 30 1 0 -0.762447 1.773077 -0.193780 31 1 0 -1.294780 0.301282 1.902145 32 1 0 6.185642 0.216255 -1.520384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9339817 0.1695278 0.1552744 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1218.8952863118 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10124351 A.U. after 11 cycles Convg = 0.9316D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002390949 RMS 0.000263066 Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 9.52D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00227 0.00230 0.00231 0.00246 0.00385 Eigenvalues --- 0.00676 0.01378 0.01687 0.02329 0.02473 Eigenvalues --- 0.02655 0.02681 0.03375 0.03431 0.03447 Eigenvalues --- 0.03595 0.03783 0.03888 0.03977 0.04089 Eigenvalues --- 0.04250 0.04688 0.04723 0.04730 0.04760 Eigenvalues --- 0.05150 0.05185 0.05902 0.05958 0.06186 Eigenvalues --- 0.07218 0.08208 0.08238 0.08307 0.08472 Eigenvalues --- 0.08980 0.10418 0.10707 0.10915 0.12139 Eigenvalues --- 0.12188 0.12327 0.13481 0.14423 0.15929 Eigenvalues --- 0.15993 0.17147 0.17994 0.18589 0.21857 Eigenvalues --- 0.21942 0.22044 0.22141 0.22328 0.24175 Eigenvalues --- 0.24434 0.24697 0.24996 0.26193 0.26354 Eigenvalues --- 0.27052 0.27425 0.27544 0.27784 0.27844 Eigenvalues --- 0.27913 0.34153 0.34305 0.34330 0.34350 Eigenvalues --- 0.34367 0.34377 0.34381 0.34394 0.34402 Eigenvalues --- 0.34459 0.34488 0.34537 0.34623 0.37457 Eigenvalues --- 0.42055 0.48783 0.59095 0.61187 0.63426 Eigenvalues --- 0.71060 0.75330 0.83181 0.95344 1.00912 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.41960 -0.30661 -0.17731 0.02456 0.08932 DIIS coeff's: -0.06485 0.01528 Cosine: 0.908 > 0.500 Length: 1.180 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00961089 RMS(Int)= 0.00004618 Iteration 2 RMS(Cart)= 0.00006291 RMS(Int)= 0.00001498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001498 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28730 -0.00007 -0.00034 0.00017 -0.00018 2.28713 R2 2.56918 -0.00239 -0.00055 -0.00024 -0.00080 2.56838 R3 2.86997 -0.00042 -0.00158 -0.00033 -0.00191 2.86806 R4 1.84731 -0.00136 -0.00268 0.00013 -0.00255 1.84476 R5 2.89498 0.00007 0.00049 -0.00006 0.00043 2.89541 R6 2.07567 0.00001 -0.00017 0.00019 0.00003 2.07569 R7 2.07467 -0.00003 -0.00019 0.00006 -0.00012 2.07454 R8 2.90088 -0.00005 0.00017 -0.00023 -0.00005 2.90083 R9 2.07271 -0.00002 -0.00008 -0.00004 -0.00012 2.07259 R10 2.07289 -0.00001 -0.00010 0.00000 -0.00009 2.07279 R11 2.90539 0.00001 -0.00003 0.00019 0.00016 2.90555 R12 2.07828 -0.00001 -0.00004 -0.00002 -0.00007 2.07821 R13 2.07909 -0.00001 -0.00005 -0.00001 -0.00006 2.07903 R14 2.89498 -0.00003 -0.00023 0.00004 -0.00018 2.89480 R15 2.07389 0.00001 -0.00006 0.00003 -0.00003 2.07386 R16 2.07342 -0.00005 -0.00008 -0.00016 -0.00024 2.07318 R17 3.49009 -0.00023 -0.00078 -0.00054 -0.00130 3.48878 R18 2.93581 0.00008 0.00081 0.00116 0.00195 2.93776 R19 2.07678 0.00006 0.00005 0.00013 0.00018 2.07696 R20 3.46037 -0.00002 -0.00076 -0.00008 -0.00082 3.45955 R21 2.92359 -0.00013 -0.00070 -0.00068 -0.00138 2.92221 R22 2.07182 0.00004 0.00009 0.00011 0.00020 2.07202 R23 2.06551 0.00004 0.00004 0.00018 0.00022 2.06573 R24 2.73115 -0.00003 -0.00155 0.00082 -0.00073 2.73043 R25 2.98455 -0.00029 0.00003 0.00019 0.00018 2.98474 R26 2.07578 0.00001 0.00006 0.00025 0.00030 2.07608 R27 2.61355 -0.00141 -0.00214 -0.00060 -0.00273 2.61081 R28 1.90392 -0.00030 -0.00158 0.00076 -0.00082 1.90310 R29 2.29999 0.00046 -0.00008 0.00079 0.00071 2.30069 R30 2.61539 -0.00107 -0.00173 -0.00009 -0.00181 2.61357 R31 2.73250 -0.00016 -0.00174 0.00046 -0.00127 2.73122 R32 1.90254 -0.00029 -0.00150 0.00075 -0.00075 1.90178 R33 2.07650 -0.00004 -0.00020 -0.00002 -0.00023 2.07628 A1 2.13773 -0.00063 -0.00048 -0.00196 -0.00244 2.13529 A2 2.17057 0.00021 0.00034 0.00037 0.00070 2.17127 A3 1.97488 0.00042 0.00015 0.00158 0.00172 1.97661 A4 1.84862 -0.00060 -0.00186 -0.00122 -0.00308 1.84554 A5 2.04299 0.00007 0.00056 -0.00001 0.00056 2.04355 A6 1.84998 0.00005 -0.00004 0.00090 0.00085 1.85083 A7 1.85043 0.00001 -0.00002 0.00054 0.00052 1.85094 A8 1.93451 -0.00009 -0.00051 -0.00058 -0.00109 1.93342 A9 1.93607 -0.00006 -0.00049 -0.00041 -0.00090 1.93517 A10 1.83614 0.00003 0.00058 -0.00041 0.00015 1.83629 A11 1.95821 -0.00010 -0.00000 -0.00048 -0.00048 1.95773 A12 1.91285 0.00002 -0.00015 0.00017 0.00002 1.91287 A13 1.91280 0.00002 -0.00019 0.00006 -0.00013 1.91267 A14 1.91479 0.00005 -0.00002 0.00022 0.00019 1.91498 A15 1.91174 0.00003 0.00005 -0.00005 -0.00000 1.91174 A16 1.85034 -0.00001 0.00033 0.00012 0.00045 1.85079 A17 1.96505 -0.00006 -0.00053 0.00017 -0.00036 1.96470 A18 1.90976 0.00001 0.00031 -0.00018 0.00013 1.90988 A19 1.90459 0.00004 -0.00013 0.00014 0.00001 1.90459 A20 1.90813 0.00003 0.00015 0.00013 0.00028 1.90840 A21 1.92441 -0.00000 0.00005 -0.00004 0.00001 1.92443 A22 1.84821 -0.00002 0.00020 -0.00025 -0.00005 1.84817 A23 1.98447 -0.00004 -0.00021 -0.00006 -0.00027 1.98420 A24 1.89822 -0.00000 0.00014 -0.00034 -0.00020 1.89802 A25 1.92428 0.00003 -0.00021 0.00036 0.00015 1.92443 A26 1.89264 0.00004 0.00006 0.00039 0.00044 1.89308 A27 1.90610 -0.00002 -0.00034 -0.00036 -0.00070 1.90540 A28 1.85326 -0.00001 0.00063 0.00002 0.00065 1.85391 A29 1.94926 0.00010 0.00006 0.00059 0.00067 1.94993 A30 2.02371 -0.00007 -0.00043 -0.00112 -0.00153 2.02219 A31 1.89784 -0.00000 -0.00011 0.00003 -0.00009 1.89774 A32 1.84634 -0.00006 0.00047 0.00033 0.00075 1.84709 A33 1.86999 0.00001 0.00018 -0.00039 -0.00019 1.86980 A34 1.86940 0.00003 -0.00012 0.00060 0.00048 1.86988 A35 1.56201 0.00007 -0.00037 0.00034 -0.00004 1.56196 A36 1.86823 -0.00005 -0.00049 -0.00032 -0.00085 1.86738 A37 1.91908 0.00006 0.00031 -0.00011 0.00021 1.91929 A38 1.91169 0.00001 0.00079 0.00059 0.00138 1.91307 A39 1.92627 -0.00005 -0.00030 -0.00042 -0.00072 1.92555 A40 1.94613 0.00007 0.00022 0.00078 0.00101 1.94713 A41 1.89249 -0.00004 -0.00048 -0.00050 -0.00098 1.89151 A42 1.98946 0.00009 -0.00014 -0.00021 -0.00029 1.98917 A43 1.90359 0.00007 -0.00045 -0.00021 -0.00071 1.90288 A44 1.90240 -0.00003 0.00004 0.00093 0.00097 1.90337 A45 1.78947 -0.00021 -0.00015 -0.00030 -0.00047 1.78900 A46 1.93866 0.00003 0.00016 -0.00023 -0.00008 1.93858 A47 1.93812 0.00005 0.00055 -0.00007 0.00050 1.93862 A48 2.00312 0.00004 -0.00006 0.00035 0.00025 2.00337 A49 2.17676 -0.00006 -0.00044 -0.00026 -0.00068 2.17608 A50 2.10316 0.00002 0.00049 -0.00013 0.00038 2.10353 A51 2.22291 -0.00021 -0.00030 -0.00002 -0.00030 2.22261 A52 1.84033 0.00039 0.00080 0.00006 0.00084 1.84116 A53 2.21979 -0.00018 -0.00047 -0.00010 -0.00055 2.21924 A54 2.00492 -0.00003 -0.00017 0.00002 -0.00020 2.00472 A55 2.09481 0.00008 0.00055 0.00018 0.00075 2.09556 A56 2.18255 -0.00004 -0.00039 -0.00010 -0.00047 2.18209 A57 1.90098 0.00004 -0.00007 0.00037 0.00025 1.90124 A58 2.01087 0.00012 0.00037 0.00033 0.00072 2.01158 A59 1.89610 -0.00001 -0.00096 0.00005 -0.00088 1.89522 A60 1.78586 -0.00017 -0.00020 0.00005 -0.00015 1.78571 A61 1.93193 0.00004 0.00092 -0.00006 0.00087 1.93279 A62 1.93562 -0.00002 0.00006 -0.00073 -0.00067 1.93495 D1 -0.00174 0.00004 -0.00048 0.00283 0.00235 0.00061 D2 3.13857 -0.00006 0.00031 -0.00329 -0.00298 3.13560 D3 -3.09930 -0.00003 0.00184 -0.00023 0.00161 -3.09769 D4 1.01634 0.00001 0.00215 -0.00018 0.00198 1.01831 D5 -0.92932 -0.00005 0.00158 -0.00033 0.00123 -0.92809 D6 0.04360 0.00008 0.00104 0.00603 0.00707 0.05068 D7 -2.12395 0.00012 0.00135 0.00608 0.00744 -2.11651 D8 2.21358 0.00006 0.00078 0.00592 0.00669 2.22027 D9 3.13918 -0.00001 -0.00051 0.00114 0.00064 3.13981 D10 -1.01234 -0.00001 -0.00064 0.00122 0.00057 -1.01177 D11 1.01142 0.00000 -0.00044 0.00149 0.00105 1.01248 D12 -1.01991 0.00003 -0.00057 0.00187 0.00130 -1.01861 D13 1.11175 0.00003 -0.00071 0.00194 0.00124 1.11299 D14 3.13552 0.00004 -0.00051 0.00222 0.00172 3.13724 D15 1.01316 -0.00003 -0.00050 0.00076 0.00026 1.01342 D16 -3.13835 -0.00003 -0.00063 0.00083 0.00020 -3.13816 D17 -1.11459 -0.00001 -0.00043 0.00111 0.00067 -1.11391 D18 -3.13676 -0.00000 -0.00053 0.00167 0.00114 -3.13562 D19 -1.01116 0.00000 -0.00048 0.00182 0.00134 -1.00981 D20 1.00371 0.00001 -0.00014 0.00150 0.00136 1.00507 D21 1.01586 0.00001 -0.00033 0.00163 0.00130 1.01716 D22 3.14147 0.00002 -0.00027 0.00178 0.00150 -3.14021 D23 -1.12685 0.00002 0.00007 0.00146 0.00152 -1.12533 D24 -1.00841 -0.00002 -0.00074 0.00139 0.00065 -1.00776 D25 1.11719 -0.00001 -0.00068 0.00154 0.00086 1.11805 D26 3.13206 -0.00001 -0.00034 0.00122 0.00088 3.13294 D27 3.10155 0.00001 0.00096 -0.00149 -0.00053 3.10101 D28 0.99097 -0.00001 0.00092 -0.00169 -0.00077 0.99020 D29 -1.03441 -0.00002 0.00020 -0.00173 -0.00153 -1.03594 D30 0.97502 0.00001 0.00081 -0.00146 -0.00065 0.97437 D31 -1.13556 -0.00001 0.00077 -0.00167 -0.00089 -1.13645 D32 3.12225 -0.00002 0.00005 -0.00170 -0.00165 3.12060 D33 -1.05009 0.00002 0.00045 -0.00121 -0.00076 -1.05085 D34 3.12252 -0.00001 0.00041 -0.00142 -0.00100 3.12152 D35 1.09715 -0.00001 -0.00031 -0.00145 -0.00176 1.09539 D36 -3.03845 -0.00004 -0.00016 0.00483 0.00465 -3.03381 D37 1.12810 0.00001 -0.00051 0.00475 0.00426 1.13236 D38 -0.97855 0.00003 0.00003 0.00472 0.00475 -0.97380 D39 -0.92475 -0.00004 -0.00008 0.00462 0.00453 -0.92023 D40 -3.04139 0.00001 -0.00042 0.00455 0.00414 -3.03725 D41 1.13515 0.00003 0.00011 0.00451 0.00463 1.13978 D42 1.08757 -0.00004 0.00052 0.00467 0.00517 1.09275 D43 -1.02906 0.00001 0.00018 0.00460 0.00479 -1.02427 D44 -3.13571 0.00003 0.00071 0.00456 0.00527 -3.13043 D45 -2.91820 0.00016 0.00064 0.00266 0.00331 -2.91489 D46 -0.70165 0.00009 0.00046 0.00187 0.00235 -0.69930 D47 1.28848 0.00010 0.00062 0.00253 0.00316 1.29164 D48 2.70197 -0.00002 -0.00364 -0.00413 -0.00778 2.69419 D49 0.70792 0.00009 -0.00356 -0.00464 -0.00818 0.69974 D50 -1.47549 0.00004 -0.00314 -0.00395 -0.00710 -1.48259 D51 0.53119 -0.00005 -0.00379 -0.00440 -0.00820 0.52299 D52 -1.46286 0.00006 -0.00371 -0.00490 -0.00860 -1.47147 D53 2.63692 0.00001 -0.00329 -0.00422 -0.00753 2.62939 D54 -1.45934 -0.00005 -0.00417 -0.00437 -0.00854 -1.46789 D55 2.82979 0.00006 -0.00409 -0.00488 -0.00894 2.82084 D56 0.64638 0.00001 -0.00367 -0.00420 -0.00787 0.63852 D57 0.68097 -0.00006 0.00313 0.00148 0.00458 0.68555 D58 -1.41178 -0.00000 0.00361 0.00223 0.00584 -1.40594 D59 2.79343 -0.00000 0.00353 0.00255 0.00607 2.79950 D60 1.52033 -0.00011 -0.00620 -0.00461 -0.01081 1.50953 D61 -0.46748 0.00006 -0.00564 -0.00398 -0.00960 -0.47708 D62 -2.58615 -0.00002 -0.00605 -0.00433 -0.01037 -2.59652 D63 -2.67472 -0.00009 -0.00629 -0.00517 -0.01147 -2.68619 D64 1.62065 0.00008 -0.00573 -0.00454 -0.01026 1.61039 D65 -0.49802 -0.00000 -0.00614 -0.00489 -0.01103 -0.50905 D66 -0.57017 -0.00013 -0.00695 -0.00557 -0.01254 -0.58270 D67 -2.55798 0.00004 -0.00639 -0.00494 -0.01133 -2.56931 D68 1.60654 -0.00004 -0.00681 -0.00530 -0.01210 1.59444 D69 -2.01123 -0.00007 -0.00502 -0.00525 -0.01025 -2.02148 D70 1.11210 -0.00012 -0.00573 -0.00750 -0.01319 1.09890 D71 0.04340 -0.00008 -0.00572 -0.00580 -0.01154 0.03186 D72 -3.11646 -0.00013 -0.00643 -0.00804 -0.01448 -3.13094 D73 2.11474 -0.00013 -0.00509 -0.00615 -0.01125 2.10349 D74 -1.04511 -0.00018 -0.00580 -0.00839 -0.01420 -1.05931 D75 -0.04522 0.00001 0.00601 0.00538 0.01141 -0.03382 D76 2.09104 0.00008 0.00630 0.00597 0.01227 2.10332 D77 -2.12879 -0.00002 0.00667 0.00512 0.01181 -2.11698 D78 -2.15989 -0.00001 0.00647 0.00588 0.01233 -2.14755 D79 -0.02362 0.00006 0.00675 0.00647 0.01320 -0.01042 D80 2.03973 -0.00004 0.00713 0.00563 0.01273 2.05247 D81 2.05158 0.00005 0.00611 0.00635 0.01246 2.06403 D82 -2.09534 0.00012 0.00639 0.00694 0.01333 -2.08202 D83 -0.03199 0.00002 0.00677 0.00609 0.01286 -0.01913 D84 3.11466 0.00013 0.00012 0.00565 0.00579 3.12045 D85 -0.04493 0.00006 0.00206 0.00250 0.00459 -0.04034 D86 -0.00951 0.00018 0.00081 0.00780 0.00861 -0.00089 D87 3.11408 0.00011 0.00276 0.00464 0.00742 3.12150 D88 0.02675 -0.00002 0.00310 0.00249 0.00559 0.03233 D89 3.12504 0.00007 0.00264 0.00496 0.00759 3.13263 D90 -3.13281 -0.00009 0.00505 -0.00066 0.00440 -3.12841 D91 -0.03452 0.00001 0.00458 0.00181 0.00640 -0.02812 D92 2.05863 -0.00002 -0.00636 -0.00513 -0.01154 2.04709 D93 -0.00108 -0.00002 -0.00632 -0.00578 -0.01210 -0.01319 D94 -2.06182 0.00004 -0.00729 -0.00541 -0.01272 -2.07454 D95 -1.03716 -0.00012 -0.00591 -0.00776 -0.01369 -1.05085 D96 -3.09688 -0.00012 -0.00588 -0.00840 -0.01426 -3.11113 D97 1.12557 -0.00006 -0.00684 -0.00803 -0.01488 1.11070 Item Value Threshold Converged? Maximum Force 0.002391 0.002500 YES RMS Force 0.000263 0.001667 YES Maximum Displacement 0.051436 0.010000 NO RMS Displacement 0.009607 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210297 0.000000 3 O 1.359130 2.252133 0.000000 4 C 1.517710 2.417450 2.404014 0.000000 5 C 2.601675 3.739691 2.755113 1.532183 0.000000 6 C 3.942402 4.958647 4.281833 2.545393 1.535052 7 C 5.155934 6.270611 5.170646 3.919976 2.555803 8 C 6.481700 7.525361 6.638029 5.114572 3.933181 9 S 7.946689 9.063021 7.869786 6.701120 5.347133 10 C 9.060873 10.092790 9.188129 7.676486 6.509480 11 C 8.582331 9.545985 8.839982 7.157627 6.150906 12 N 9.070500 10.051087 9.231303 7.730726 6.692328 13 C 8.230554 9.207339 8.335781 6.990699 5.979474 14 O 8.698823 9.659873 8.716009 7.584138 6.602240 15 N 6.938928 7.910978 7.123100 5.649029 4.672825 16 C 7.012957 7.971131 7.310549 5.590098 4.624984 17 H 2.105103 2.698312 3.098619 1.098410 2.179011 18 H 2.104751 2.668874 3.134488 1.097800 2.179815 19 H 2.850715 4.016610 2.656043 2.162839 1.096767 20 H 2.850868 3.997517 2.697875 2.162769 1.096875 21 H 4.206031 5.092463 4.730746 2.769240 2.165381 22 H 4.200545 5.101390 4.703652 2.762553 2.161806 23 H 5.263480 6.405748 5.115748 4.187261 2.760577 24 H 5.313346 6.466562 5.148462 4.229535 2.804367 25 H 6.612505 7.580361 6.904594 5.198186 4.191153 26 H 9.312513 10.295610 9.531001 7.891540 6.817813 27 H 10.017659 11.075088 10.070822 8.665020 7.444607 28 H 9.086980 9.969844 9.481250 7.611866 6.764467 29 H 10.059876 11.043383 10.191702 8.732001 7.678695 30 H 6.180592 7.143370 6.336142 4.984927 4.068516 31 H 6.780066 7.624261 7.277452 5.297020 4.602708 32 H 1.876201 2.272982 0.976204 3.223338 3.728279 6 7 8 9 10 6 C 0.000000 7 C 1.537553 0.000000 8 C 2.569640 1.531861 0.000000 9 S 4.213162 2.801504 1.846185 0.000000 10 C 5.135676 4.024788 2.588480 1.830718 0.000000 11 C 4.724587 3.915011 2.550453 2.719832 1.546366 12 N 5.417089 4.560007 3.486883 3.412584 2.508866 13 C 4.895167 4.160868 3.522186 3.778081 3.485484 14 O 5.713285 5.020236 4.608729 4.745499 4.568576 15 N 3.538151 2.985701 2.534347 3.399680 3.456566 16 C 3.203566 2.615531 1.554597 2.718647 2.545277 17 H 2.792728 4.229413 5.266615 6.950355 7.729810 18 H 2.791717 4.225810 5.243910 6.885071 7.763739 19 H 2.166905 2.786852 4.231336 5.472955 6.701608 20 H 2.164614 2.779813 4.201773 5.388065 6.739828 21 H 1.099743 2.166488 2.783116 4.470267 5.238654 22 H 1.100176 2.178546 2.831127 4.577474 5.193610 23 H 2.157115 1.097441 2.148470 2.903496 4.411538 24 H 2.176233 1.097079 2.157307 3.002155 4.294161 25 H 2.771411 2.153132 1.099078 2.410766 2.834349 26 H 5.391163 4.429948 2.938832 2.434071 1.096466 27 H 6.125022 4.921734 3.578863 2.426898 1.093138 28 H 5.273097 4.691199 3.284158 3.634101 2.169670 29 H 6.416712 5.504764 4.398455 4.035597 2.936095 30 H 3.178530 2.882015 2.952980 4.001604 4.360153 31 H 3.129105 3.058147 2.170917 3.642057 3.296597 32 H 5.250739 6.139512 7.612613 8.818736 10.159279 11 12 13 14 15 11 C 0.000000 12 N 1.444880 0.000000 13 C 2.381203 1.381584 0.000000 14 O 3.553384 2.330614 1.217473 0.000000 15 N 2.357378 2.200514 1.383044 2.330005 0.000000 16 C 1.579455 2.360171 2.383809 3.554857 1.445302 17 H 7.000942 7.474962 6.665704 7.195188 5.355162 18 H 7.311845 8.060240 7.477327 8.194607 6.100270 19 H 6.279568 6.589653 5.701253 6.143664 4.503227 20 H 6.625026 7.248631 6.634862 7.292445 5.370539 21 H 4.932248 5.858819 5.551810 6.488796 4.203222 22 H 4.459860 5.022648 4.394789 5.164796 3.017287 23 H 4.643346 5.358929 5.067725 5.905533 3.997831 24 H 4.079556 4.372390 3.717409 4.371236 2.681619 25 H 2.954522 4.168978 4.406933 5.554896 3.412169 26 H 2.184356 3.399998 4.422931 5.556686 4.235439 27 H 2.197429 2.638572 3.761398 4.672354 4.090920 28 H 1.098614 2.106205 3.127647 4.241363 3.109987 29 H 2.181235 1.007078 2.082381 2.633539 3.155894 30 H 3.342306 3.152926 2.078530 2.624546 1.006381 31 H 2.220586 3.097268 3.117650 4.229073 2.104097 32 H 9.808014 10.171991 9.241292 9.567334 8.049967 16 17 18 19 20 16 C 0.000000 17 H 5.429779 0.000000 18 H 5.791635 1.744835 0.000000 19 H 4.781173 2.535174 3.080476 0.000000 20 H 5.189349 3.080125 2.536547 1.752408 0.000000 21 H 3.518595 3.105593 2.563037 3.072500 2.519607 22 H 2.884049 2.556413 3.096189 2.520809 3.068541 23 H 3.532457 4.739579 4.403987 3.082345 2.531634 24 H 2.851362 4.442443 4.773728 2.587188 3.122506 25 H 2.152122 5.409346 5.093954 4.733809 4.367341 26 H 3.061431 7.987582 7.825607 7.170006 6.987367 27 H 3.447012 8.709694 8.803229 7.545949 7.653075 28 H 2.224758 7.381152 7.654284 6.995557 7.283729 29 H 3.344589 8.464600 9.067164 7.541548 8.214022 30 H 2.184324 4.636838 5.570150 3.752452 4.862188 31 H 1.098718 5.023541 5.369072 4.913448 5.267170 32 H 8.276054 3.827497 3.856145 3.590643 3.621381 21 22 23 24 25 21 H 0.000000 22 H 1.755686 0.000000 23 H 2.516376 3.073861 0.000000 24 H 3.078607 2.536755 1.755171 0.000000 25 H 2.531301 3.124450 2.499071 3.058546 0.000000 26 H 5.266849 5.510946 4.711804 4.923990 2.754950 27 H 6.294192 6.168031 5.255528 5.038437 3.904840 28 H 5.313289 4.912317 5.432008 4.986857 3.384843 29 H 6.847754 6.026957 6.246528 5.276296 5.037502 30 H 4.019862 2.567260 3.924677 2.392978 3.843922 31 H 3.226903 2.608616 3.999834 3.485154 2.323365 32 H 5.663714 5.640703 6.050302 6.087480 7.870876 26 27 28 29 30 26 H 0.000000 27 H 1.775637 0.000000 28 H 2.344399 2.735509 0.000000 29 H 3.792603 2.687941 2.593799 0.000000 30 H 5.112717 5.019380 4.056314 4.061319 0.000000 31 H 3.529034 4.251646 2.363687 4.034909 2.609641 32 H 10.503093 11.034067 10.447247 11.126232 7.233758 31 32 31 H 0.000000 32 H 8.229083 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.234547 0.276157 0.101607 2 8 0 6.227738 0.561922 0.731471 3 8 0 5.255221 0.092693 -1.244925 4 6 0 3.855812 0.095485 0.709796 5 6 0 2.725776 -0.324637 -0.235773 6 6 0 1.384804 -0.476627 0.495719 7 6 0 0.245719 -0.906311 -0.443391 8 6 0 -1.092658 -1.120416 0.270403 9 16 0 -2.372121 -1.808787 -0.868685 10 6 0 -3.661178 -1.424364 0.373120 11 6 0 -3.294404 -0.057830 0.997068 12 7 0 -3.799028 1.078180 0.260513 13 6 0 -2.826003 1.895673 -0.281430 14 8 0 -2.992928 2.895113 -0.956334 15 7 0 -1.620088 1.354187 0.125228 16 6 0 -1.730501 0.145138 0.909388 17 1 0 3.615862 1.045745 1.205714 18 1 0 3.975858 -0.631738 1.523368 19 1 0 2.626484 0.413252 -1.041104 20 1 0 2.987152 -1.271900 -0.723123 21 1 0 1.490126 -1.216231 1.302768 22 1 0 1.133621 0.474040 0.989203 23 1 0 0.530354 -1.844236 -0.937008 24 1 0 0.113315 -0.167031 -1.243090 25 1 0 -0.949295 -1.853182 1.076923 26 1 0 -3.681145 -2.202561 1.145291 27 1 0 -4.640471 -1.394771 -0.111711 28 1 0 -3.637686 -0.036225 2.040448 29 1 0 -4.775099 1.280076 0.116537 30 1 0 -0.754255 1.781598 -0.158420 31 1 0 -1.299845 0.287108 1.910168 32 1 0 6.181041 0.238654 -1.517921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9341252 0.1697286 0.1554556 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1219.2904910460 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10126984 A.U. after 11 cycles Convg = 0.5716D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001873509 RMS 0.000155516 Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 7.77D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00198 0.00230 0.00231 0.00233 0.00393 Eigenvalues --- 0.00685 0.01302 0.01611 0.02311 0.02510 Eigenvalues --- 0.02670 0.02742 0.03378 0.03427 0.03447 Eigenvalues --- 0.03568 0.03797 0.03891 0.03976 0.04128 Eigenvalues --- 0.04267 0.04691 0.04726 0.04734 0.04802 Eigenvalues --- 0.05185 0.05200 0.05903 0.05960 0.06176 Eigenvalues --- 0.07226 0.08210 0.08293 0.08304 0.08478 Eigenvalues --- 0.08991 0.10457 0.10699 0.10906 0.12137 Eigenvalues --- 0.12183 0.12323 0.13500 0.14452 0.15947 Eigenvalues --- 0.16000 0.17204 0.17998 0.18575 0.21859 Eigenvalues --- 0.21913 0.22117 0.22155 0.22429 0.23953 Eigenvalues --- 0.24430 0.24870 0.25016 0.25998 0.26260 Eigenvalues --- 0.27113 0.27434 0.27561 0.27802 0.27875 Eigenvalues --- 0.28118 0.34156 0.34303 0.34337 0.34363 Eigenvalues --- 0.34370 0.34373 0.34388 0.34398 0.34410 Eigenvalues --- 0.34454 0.34489 0.34539 0.34623 0.36998 Eigenvalues --- 0.42063 0.49505 0.50909 0.61186 0.62985 Eigenvalues --- 0.71118 0.74436 0.87295 0.95611 1.02075 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.08722 0.22090 -0.26531 -0.12324 0.03873 DIIS coeff's: 0.08106 -0.04256 0.00320 Cosine: 0.807 > 0.500 Length: 1.040 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00662457 RMS(Int)= 0.00002185 Iteration 2 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28713 0.00039 0.00023 0.00013 0.00036 2.28749 R2 2.56838 -0.00187 -0.00135 -0.00084 -0.00219 2.56620 R3 2.86806 -0.00006 -0.00142 0.00012 -0.00129 2.86676 R4 1.84476 -0.00007 -0.00207 0.00052 -0.00155 1.84321 R5 2.89541 0.00003 0.00058 -0.00020 0.00037 2.89578 R6 2.07569 0.00001 -0.00017 0.00016 -0.00001 2.07569 R7 2.07454 0.00002 -0.00020 0.00017 -0.00003 2.07451 R8 2.90083 -0.00003 0.00007 -0.00014 -0.00007 2.90075 R9 2.07259 0.00001 -0.00005 0.00000 -0.00005 2.07254 R10 2.07279 0.00003 -0.00006 0.00009 0.00002 2.07282 R11 2.90555 -0.00002 -0.00003 0.00007 0.00004 2.90559 R12 2.07821 0.00001 -0.00003 0.00002 -0.00002 2.07820 R13 2.07903 0.00003 -0.00005 0.00007 0.00002 2.07905 R14 2.89480 0.00004 -0.00021 0.00025 0.00004 2.89483 R15 2.07386 0.00002 -0.00005 0.00006 0.00001 2.07388 R16 2.07318 -0.00001 -0.00006 -0.00010 -0.00016 2.07302 R17 3.48878 -0.00001 -0.00088 0.00013 -0.00075 3.48804 R18 2.93776 0.00003 0.00040 0.00087 0.00126 2.93902 R19 2.07696 -0.00001 0.00010 -0.00004 0.00006 2.07702 R20 3.45955 0.00005 -0.00050 0.00011 -0.00038 3.45918 R21 2.92221 -0.00007 -0.00048 -0.00056 -0.00104 2.92117 R22 2.07202 0.00001 0.00012 0.00001 0.00013 2.07215 R23 2.06573 0.00000 0.00005 0.00006 0.00011 2.06584 R24 2.73043 0.00038 -0.00074 0.00089 0.00013 2.73056 R25 2.98474 -0.00016 0.00005 -0.00016 -0.00013 2.98461 R26 2.07608 -0.00002 0.00005 0.00006 0.00011 2.07619 R27 2.61081 -0.00048 -0.00176 -0.00043 -0.00219 2.60862 R28 1.90310 0.00010 -0.00088 0.00049 -0.00040 1.90270 R29 2.30069 0.00022 0.00050 0.00010 0.00060 2.30129 R30 2.61357 -0.00033 -0.00142 -0.00009 -0.00150 2.61208 R31 2.73122 0.00032 -0.00093 0.00071 -0.00020 2.73102 R32 1.90178 0.00007 -0.00082 0.00042 -0.00040 1.90138 R33 2.07628 -0.00002 -0.00007 -0.00010 -0.00017 2.07610 A1 2.13529 -0.00003 -0.00028 -0.00080 -0.00109 2.13420 A2 2.17127 0.00001 -0.00021 0.00032 0.00011 2.17138 A3 1.97661 0.00003 0.00049 0.00051 0.00100 1.97761 A4 1.84554 -0.00008 -0.00178 0.00043 -0.00135 1.84420 A5 2.04355 -0.00009 0.00046 -0.00057 -0.00011 2.04344 A6 1.85083 -0.00000 0.00017 -0.00011 0.00005 1.85088 A7 1.85094 0.00005 0.00022 0.00058 0.00078 1.85173 A8 1.93342 0.00005 -0.00068 0.00023 -0.00045 1.93297 A9 1.93517 0.00002 -0.00068 0.00037 -0.00031 1.93487 A10 1.83629 -0.00002 0.00065 -0.00053 0.00010 1.83639 A11 1.95773 -0.00003 -0.00012 -0.00011 -0.00023 1.95750 A12 1.91287 0.00000 -0.00014 0.00008 -0.00006 1.91281 A13 1.91267 0.00003 -0.00017 0.00026 0.00009 1.91275 A14 1.91498 0.00002 0.00001 0.00018 0.00019 1.91517 A15 1.91174 -0.00000 0.00005 -0.00011 -0.00005 1.91169 A16 1.85079 -0.00002 0.00039 -0.00031 0.00009 1.85087 A17 1.96470 0.00001 -0.00059 0.00048 -0.00012 1.96458 A18 1.90988 -0.00000 0.00031 -0.00019 0.00012 1.91001 A19 1.90459 0.00001 -0.00009 0.00009 0.00000 1.90460 A20 1.90840 -0.00000 0.00021 -0.00006 0.00015 1.90855 A21 1.92443 -0.00001 -0.00004 -0.00000 -0.00004 1.92438 A22 1.84817 -0.00001 0.00026 -0.00038 -0.00011 1.84805 A23 1.98420 -0.00003 -0.00024 0.00008 -0.00016 1.98403 A24 1.89802 0.00001 0.00016 -0.00025 -0.00008 1.89794 A25 1.92443 0.00001 -0.00019 0.00025 0.00006 1.92450 A26 1.89308 0.00003 0.00005 0.00041 0.00046 1.89354 A27 1.90540 0.00001 -0.00027 -0.00004 -0.00031 1.90509 A28 1.85391 -0.00003 0.00055 -0.00049 0.00006 1.85398 A29 1.94993 -0.00001 0.00026 -0.00003 0.00024 1.95017 A30 2.02219 0.00004 -0.00052 -0.00025 -0.00076 2.02143 A31 1.89774 0.00001 -0.00026 0.00017 -0.00010 1.89765 A32 1.84709 -0.00001 0.00021 0.00050 0.00068 1.84777 A33 1.86980 0.00003 0.00028 -0.00012 0.00016 1.86996 A34 1.86988 -0.00005 0.00009 -0.00027 -0.00018 1.86971 A35 1.56196 -0.00001 -0.00017 0.00033 0.00015 1.56212 A36 1.86738 -0.00000 -0.00035 -0.00004 -0.00040 1.86697 A37 1.91929 0.00002 0.00018 0.00005 0.00023 1.91952 A38 1.91307 -0.00003 0.00075 -0.00023 0.00052 1.91359 A39 1.92555 -0.00002 -0.00035 -0.00003 -0.00038 1.92517 A40 1.94713 0.00004 0.00028 0.00044 0.00072 1.94785 A41 1.89151 -0.00001 -0.00047 -0.00018 -0.00066 1.89085 A42 1.98917 0.00004 0.00001 -0.00000 0.00003 1.98920 A43 1.90288 0.00004 -0.00040 0.00020 -0.00022 1.90265 A44 1.90337 -0.00001 0.00016 0.00047 0.00063 1.90399 A45 1.78900 -0.00009 -0.00019 -0.00014 -0.00034 1.78866 A46 1.93858 0.00001 -0.00006 -0.00022 -0.00028 1.93830 A47 1.93862 0.00001 0.00049 -0.00037 0.00013 1.93875 A48 2.00337 0.00004 -0.00012 0.00026 0.00012 2.00350 A49 2.17608 0.00000 -0.00045 0.00011 -0.00034 2.17574 A50 2.10353 -0.00004 0.00056 -0.00042 0.00015 2.10368 A51 2.22261 -0.00006 -0.00037 0.00009 -0.00028 2.22233 A52 1.84116 0.00012 0.00079 -0.00008 0.00073 1.84189 A53 2.21924 -0.00006 -0.00039 -0.00004 -0.00044 2.21880 A54 2.00472 0.00001 -0.00029 0.00015 -0.00012 2.00461 A55 2.09556 -0.00000 0.00073 -0.00020 0.00052 2.09608 A56 2.18209 0.00000 -0.00042 0.00020 -0.00024 2.18185 A57 1.90124 0.00003 -0.00001 0.00025 0.00022 1.90145 A58 2.01158 0.00003 0.00028 0.00012 0.00039 2.01197 A59 1.89522 0.00001 -0.00048 0.00018 -0.00028 1.89494 A60 1.78571 -0.00008 -0.00017 -0.00010 -0.00024 1.78546 A61 1.93279 -0.00000 0.00072 -0.00047 0.00024 1.93304 A62 1.93495 0.00002 -0.00026 -0.00002 -0.00029 1.93466 D1 0.00061 -0.00007 -0.00030 -0.00268 -0.00297 -0.00236 D2 3.13560 0.00006 -0.00003 0.00244 0.00241 3.13800 D3 -3.09769 0.00011 0.00133 0.00598 0.00731 -3.09037 D4 1.01831 0.00011 0.00177 0.00615 0.00794 1.02625 D5 -0.92809 0.00011 0.00092 0.00655 0.00747 -0.92062 D6 0.05068 -0.00004 0.00106 0.00074 0.00180 0.05248 D7 -2.11651 -0.00003 0.00151 0.00092 0.00243 -2.11408 D8 2.22027 -0.00003 0.00066 0.00131 0.00196 2.22223 D9 3.13981 0.00001 -0.00003 0.00008 0.00006 3.13987 D10 -1.01177 0.00002 -0.00019 0.00029 0.00010 -1.01167 D11 1.01248 0.00001 0.00011 0.00011 0.00022 1.01269 D12 -1.01861 -0.00002 -0.00003 -0.00030 -0.00033 -1.01894 D13 1.11299 -0.00001 -0.00019 -0.00009 -0.00029 1.11271 D14 3.13724 -0.00002 0.00011 -0.00027 -0.00017 3.13707 D15 1.01342 -0.00001 -0.00009 -0.00058 -0.00067 1.01276 D16 -3.13816 0.00000 -0.00025 -0.00038 -0.00062 -3.13878 D17 -1.11391 -0.00000 0.00005 -0.00056 -0.00051 -1.11442 D18 -3.13562 -0.00001 -0.00047 -0.00054 -0.00100 -3.13662 D19 -1.00981 -0.00001 -0.00038 -0.00042 -0.00080 -1.01061 D20 1.00507 -0.00001 0.00006 -0.00092 -0.00087 1.00420 D21 1.01716 -0.00001 -0.00022 -0.00068 -0.00090 1.01626 D22 -3.14021 -0.00000 -0.00014 -0.00057 -0.00070 -3.14092 D23 -1.12533 -0.00001 0.00030 -0.00107 -0.00077 -1.12610 D24 -1.00776 0.00000 -0.00073 -0.00035 -0.00109 -1.00884 D25 1.11805 0.00001 -0.00065 -0.00024 -0.00089 1.11716 D26 3.13294 0.00000 -0.00021 -0.00074 -0.00095 3.13198 D27 3.10101 0.00000 0.00032 0.00023 0.00055 3.10157 D28 0.99020 -0.00002 0.00030 -0.00016 0.00014 0.99034 D29 -1.03594 0.00001 -0.00035 0.00043 0.00008 -1.03586 D30 0.97437 -0.00000 0.00018 0.00019 0.00037 0.97474 D31 -1.13645 -0.00002 0.00016 -0.00020 -0.00004 -1.13649 D32 3.12060 0.00001 -0.00049 0.00039 -0.00011 3.12050 D33 -1.05085 0.00001 -0.00024 0.00068 0.00044 -1.05040 D34 3.12152 -0.00001 -0.00026 0.00029 0.00003 3.12155 D35 1.09539 0.00002 -0.00091 0.00088 -0.00003 1.09535 D36 -3.03381 -0.00002 -0.00039 -0.00160 -0.00200 -3.03581 D37 1.13236 -0.00003 -0.00048 -0.00206 -0.00254 1.12982 D38 -0.97380 0.00001 -0.00005 -0.00167 -0.00172 -0.97552 D39 -0.92023 -0.00002 -0.00031 -0.00158 -0.00189 -0.92212 D40 -3.03725 -0.00002 -0.00040 -0.00204 -0.00243 -3.03967 D41 1.13978 0.00001 0.00003 -0.00164 -0.00161 1.13817 D42 1.09275 -0.00003 0.00023 -0.00196 -0.00174 1.09101 D43 -1.02427 -0.00003 0.00014 -0.00241 -0.00227 -1.02654 D44 -3.13043 0.00000 0.00057 -0.00202 -0.00145 -3.13188 D45 -2.91489 0.00003 0.00049 0.00217 0.00266 -2.91224 D46 -0.69930 0.00006 0.00015 0.00219 0.00234 -0.69695 D47 1.29164 0.00000 0.00047 0.00206 0.00253 1.29417 D48 2.69419 -0.00003 -0.00196 -0.00352 -0.00547 2.68872 D49 0.69974 0.00003 -0.00191 -0.00363 -0.00554 0.69420 D50 -1.48259 -0.00002 -0.00137 -0.00383 -0.00521 -1.48781 D51 0.52299 -0.00003 -0.00211 -0.00370 -0.00580 0.51719 D52 -1.47147 0.00003 -0.00206 -0.00381 -0.00587 -1.47734 D53 2.62939 -0.00001 -0.00152 -0.00401 -0.00555 2.62384 D54 -1.46789 -0.00003 -0.00257 -0.00367 -0.00623 -1.47411 D55 2.82084 0.00003 -0.00252 -0.00378 -0.00629 2.81455 D56 0.63852 -0.00002 -0.00199 -0.00398 -0.00597 0.63254 D57 0.68555 -0.00004 0.00197 0.00008 0.00205 0.68760 D58 -1.40594 -0.00002 0.00251 0.00011 0.00262 -1.40331 D59 2.79950 -0.00000 0.00252 0.00045 0.00297 2.80247 D60 1.50953 -0.00005 -0.00383 -0.00226 -0.00608 1.50345 D61 -0.47708 0.00001 -0.00333 -0.00221 -0.00553 -0.48261 D62 -2.59652 -0.00001 -0.00378 -0.00217 -0.00594 -2.60245 D63 -2.68619 -0.00003 -0.00402 -0.00223 -0.00625 -2.69245 D64 1.61039 0.00003 -0.00352 -0.00219 -0.00571 1.60468 D65 -0.50905 0.00000 -0.00397 -0.00215 -0.00611 -0.51517 D66 -0.58270 -0.00003 -0.00467 -0.00220 -0.00687 -0.58958 D67 -2.56931 0.00003 -0.00418 -0.00215 -0.00632 -2.57563 D68 1.59444 0.00000 -0.00462 -0.00211 -0.00673 1.58771 D69 -2.02148 -0.00005 -0.00377 -0.00417 -0.00793 -2.02941 D70 1.09890 -0.00011 -0.00426 -0.00717 -0.01141 1.08749 D71 0.03186 -0.00004 -0.00438 -0.00401 -0.00839 0.02347 D72 -3.13094 -0.00010 -0.00486 -0.00701 -0.01188 3.14037 D73 2.10349 -0.00007 -0.00394 -0.00462 -0.00856 2.09493 D74 -1.05931 -0.00013 -0.00443 -0.00762 -0.01205 -1.07136 D75 -0.03382 0.00002 0.00349 0.00377 0.00728 -0.02654 D76 2.10332 0.00002 0.00372 0.00397 0.00770 2.11102 D77 -2.11698 -0.00001 0.00366 0.00368 0.00734 -2.10964 D78 -2.14755 -0.00000 0.00378 0.00376 0.00753 -2.14002 D79 -0.01042 -0.00000 0.00402 0.00396 0.00795 -0.00247 D80 2.05247 -0.00002 0.00395 0.00366 0.00759 2.06006 D81 2.06403 0.00003 0.00373 0.00426 0.00799 2.07202 D82 -2.08202 0.00003 0.00396 0.00446 0.00841 -2.07360 D83 -0.01913 0.00001 0.00389 0.00416 0.00805 -0.01108 D84 3.12045 0.00008 0.00121 0.00376 0.00498 3.12543 D85 -0.04034 0.00006 0.00279 0.00229 0.00510 -0.03524 D86 -0.00089 0.00014 0.00169 0.00662 0.00831 0.00742 D87 3.12150 0.00011 0.00327 0.00515 0.00843 3.12993 D88 0.03233 -0.00006 0.00029 0.00076 0.00104 0.03337 D89 3.13263 0.00005 0.00091 0.00458 0.00547 3.13810 D90 -3.12841 -0.00008 0.00186 -0.00070 0.00116 -3.12725 D91 -0.02812 0.00003 0.00248 0.00311 0.00559 -0.02252 D92 2.04709 0.00004 -0.00275 -0.00277 -0.00555 2.04154 D93 -0.01319 0.00004 -0.00277 -0.00306 -0.00585 -0.01903 D94 -2.07454 0.00008 -0.00337 -0.00246 -0.00586 -2.08040 D95 -1.05085 -0.00008 -0.00345 -0.00680 -0.01026 -1.06111 D96 -3.11113 -0.00008 -0.00347 -0.00709 -0.01055 -3.12168 D97 1.11070 -0.00004 -0.00407 -0.00648 -0.01057 1.10013 Item Value Threshold Converged? Maximum Force 0.001874 0.002500 YES RMS Force 0.000156 0.001667 YES Maximum Displacement 0.037997 0.010000 NO RMS Displacement 0.006626 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210489 0.000000 3 O 1.357973 2.250596 0.000000 4 C 1.517027 2.417059 2.403274 0.000000 5 C 2.601175 3.739369 2.755295 1.532381 0.000000 6 C 3.941665 4.958107 4.281852 2.545326 1.535013 7 C 5.155303 6.270102 5.171136 3.919959 2.555686 8 C 6.480944 7.524688 6.638373 5.114429 3.933033 9 S 7.946300 9.062542 7.870847 6.701184 5.347126 10 C 9.059320 10.091473 9.187720 7.675556 6.508657 11 C 8.579039 9.543824 8.837105 7.155401 6.148851 12 N 9.059577 10.042379 9.219795 7.721644 6.683072 13 C 8.215156 9.193965 8.321234 6.976695 5.967311 14 O 8.678106 9.641396 8.696076 7.565518 6.586461 15 N 6.927545 7.900832 7.114124 5.637881 4.664735 16 C 7.009498 7.968492 7.308420 5.587108 4.623096 17 H 2.104550 2.700584 3.096920 1.098407 2.178858 18 H 2.104744 2.666822 3.134733 1.097785 2.179757 19 H 2.850221 4.017775 2.655748 2.162949 1.096739 20 H 2.850654 3.995749 2.699347 2.163016 1.096888 21 H 4.205588 5.091071 4.731077 2.769544 2.165430 22 H 4.199418 5.101622 4.702907 2.762003 2.161780 23 H 5.263178 6.404617 5.116912 4.187525 2.760431 24 H 5.312523 6.466725 5.148697 4.229249 2.804221 25 H 6.612592 7.579895 6.905555 5.199015 4.191522 26 H 9.311111 10.293832 9.531089 7.890467 6.816891 27 H 10.016616 11.074402 10.071009 8.664598 7.444390 28 H 9.087721 9.971714 9.482058 7.613786 6.766394 29 H 10.047086 11.033677 10.176616 8.721875 7.666825 30 H 6.166478 7.129641 6.327219 4.969864 4.060209 31 H 6.780507 7.625434 7.279060 5.297800 4.604505 32 H 1.873695 2.269380 0.975383 3.221090 3.727481 6 7 8 9 10 6 C 0.000000 7 C 1.537572 0.000000 8 C 2.569535 1.531880 0.000000 9 S 4.213024 2.801408 1.845790 0.000000 10 C 5.134949 4.024289 2.588259 1.830519 0.000000 11 C 4.723404 3.913953 2.551135 2.718845 1.545818 12 N 5.410075 4.552723 3.483561 3.407526 2.508480 13 C 4.885009 4.153908 3.519740 3.778832 3.487866 14 O 5.700772 5.012219 4.606364 4.747480 4.572329 15 N 3.530301 2.983684 2.535142 3.404954 3.459588 16 C 3.201604 2.615494 1.555265 2.719512 2.544574 17 H 2.792378 4.228726 5.265762 6.949047 7.727246 18 H 2.791044 4.225546 5.243454 6.885400 7.763315 19 H 2.166989 2.786455 4.230917 5.472021 6.699564 20 H 2.164551 2.780105 4.202055 5.389279 6.740465 21 H 1.099734 2.166609 2.783260 4.470922 5.239358 22 H 1.100186 2.178539 2.830752 4.576403 5.191397 23 H 2.157075 1.097449 2.148833 2.904902 4.412829 24 H 2.176234 1.096996 2.157034 3.000976 4.291980 25 H 2.771939 2.153102 1.099111 2.410564 2.835938 26 H 5.389779 4.428991 2.937187 2.434121 1.096536 27 H 6.124937 4.921964 3.579365 2.427161 1.093197 28 H 5.275997 4.693709 3.288163 3.635104 2.169697 29 H 6.408195 5.493625 4.392121 4.023260 2.931408 30 H 3.169465 2.885001 2.956966 4.013172 4.365619 31 H 3.130441 3.060231 2.171228 3.641100 3.293120 32 H 5.249704 6.139353 7.612183 8.819367 10.158262 11 12 13 14 15 11 C 0.000000 12 N 1.444949 0.000000 13 C 2.380387 1.380423 0.000000 14 O 3.552900 2.329676 1.217792 0.000000 15 N 2.357011 2.199565 1.382251 2.329311 0.000000 16 C 1.579386 2.359848 2.382966 3.554264 1.445194 17 H 6.997207 7.464742 6.649613 7.173916 5.341496 18 H 7.310321 8.052562 7.463970 8.177075 6.088452 19 H 6.276043 6.578206 5.688011 6.126283 4.495983 20 H 6.624240 7.240447 6.624759 7.279190 5.364866 21 H 4.933071 5.854693 5.543462 6.478299 4.195537 22 H 4.457306 5.015115 4.382845 5.150231 3.006279 23 H 4.643670 5.352631 5.062447 5.899216 3.997576 24 H 4.076169 4.361703 3.708821 4.361404 2.681128 25 H 2.958395 4.169544 4.405963 5.553751 3.411893 26 H 2.183646 3.400628 4.423531 5.558819 4.234974 27 H 2.197499 2.640775 3.768435 4.681672 4.097735 28 H 1.098674 2.106113 3.123647 4.236929 3.106339 29 H 2.180937 1.006868 2.081236 2.632353 3.154767 30 H 3.341815 3.151808 2.077938 2.623859 1.006169 31 H 2.220633 3.100183 3.118704 4.230288 2.103729 32 H 9.804514 10.160113 9.226685 9.547405 8.040897 16 17 18 19 20 16 C 0.000000 17 H 5.425680 0.000000 18 H 5.787844 1.744889 0.000000 19 H 4.779660 2.534800 3.080401 0.000000 20 H 5.188305 3.080099 2.536730 1.752453 0.000000 21 H 3.516491 3.106017 2.562713 3.072600 2.519294 22 H 2.881086 2.555495 3.094721 2.521221 3.068503 23 H 3.533027 4.739221 4.404289 3.081695 2.531904 24 H 2.851700 4.441211 4.773227 2.586764 3.123034 25 H 2.152596 5.409972 5.094475 4.733894 4.367566 26 H 3.057652 7.984713 7.825007 7.167965 6.988157 27 H 3.448280 8.707644 8.803183 7.544644 7.654240 28 H 2.224837 7.381088 7.657503 6.995252 7.287261 29 H 3.344046 8.454350 9.059331 7.526400 8.202238 30 H 2.183917 4.616942 5.553431 3.747297 4.858177 31 H 1.098626 5.024324 5.367718 4.916709 5.268482 32 H 8.273342 3.824917 3.854142 3.590471 3.621352 21 22 23 24 25 21 H 0.000000 22 H 1.755613 0.000000 23 H 2.516465 3.073824 0.000000 24 H 3.078650 2.536739 1.755151 0.000000 25 H 2.532124 3.125110 2.498782 3.058310 0.000000 26 H 5.266830 5.507630 4.713179 4.921622 2.754950 27 H 6.295220 6.166679 5.257231 5.037301 3.906244 28 H 5.319145 4.913044 5.436316 4.985984 3.393712 29 H 6.843183 6.019402 6.235191 5.260335 5.036530 30 H 4.009307 2.551139 3.929914 2.402315 3.844020 31 H 3.226100 2.610789 4.001049 3.488834 2.321871 32 H 5.662383 5.639186 6.050630 6.087693 7.870612 26 27 28 29 30 26 H 0.000000 27 H 1.775319 0.000000 28 H 2.345524 2.733493 0.000000 29 H 3.791921 2.683554 2.596734 0.000000 30 H 5.113488 5.029440 4.050725 4.059988 0.000000 31 H 3.520788 4.249913 2.363935 4.039770 2.605882 32 H 10.502335 11.033823 10.447197 11.110716 7.224939 31 32 31 H 0.000000 32 H 8.229863 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.230086 0.275533 0.100636 2 8 0 6.224769 0.555396 0.731165 3 8 0 5.251579 0.093839 -1.244955 4 6 0 3.852208 0.094276 0.708885 5 6 0 2.722302 -0.327356 -0.236489 6 6 0 1.381663 -0.479777 0.495441 7 6 0 0.242437 -0.909556 -0.443486 8 6 0 -1.095803 -1.123336 0.270706 9 16 0 -2.376616 -1.808501 -0.868157 10 6 0 -3.664952 -1.420182 0.372891 11 6 0 -3.295995 -0.053439 0.993729 12 7 0 -3.792270 1.082080 0.250637 13 6 0 -2.814114 1.898621 -0.280437 14 8 0 -2.973991 2.900462 -0.954062 15 7 0 -1.612796 1.354757 0.133888 16 6 0 -1.730977 0.142972 0.912475 17 1 0 3.611287 1.044861 1.203701 18 1 0 3.972125 -0.632153 1.523165 19 1 0 2.622509 0.409931 -1.042272 20 1 0 2.984214 -1.274833 -0.723164 21 1 0 1.487368 -1.219329 1.302476 22 1 0 1.130373 0.470793 0.989077 23 1 0 0.527204 -1.847391 -0.937216 24 1 0 0.109660 -0.170279 -1.243011 25 1 0 -0.952608 -1.857276 1.076231 26 1 0 -3.685671 -2.196563 1.146968 27 1 0 -4.644645 -1.391006 -0.111286 28 1 0 -3.644159 -0.026215 2.035422 29 1 0 -4.766461 1.281969 0.093227 30 1 0 -0.744262 1.784144 -0.137496 31 1 0 -1.303120 0.279177 1.915154 32 1 0 6.177521 0.238202 -1.515441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9333065 0.1700252 0.1556625 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1219.6412216158 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10128104 A.U. after 10 cycles Convg = 0.4845D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000969218 RMS 0.000120159 Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.69D-01 RLast= 5.30D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00165 0.00230 0.00231 0.00234 0.00416 Eigenvalues --- 0.00697 0.01158 0.01573 0.02235 0.02400 Eigenvalues --- 0.02672 0.03226 0.03380 0.03445 0.03457 Eigenvalues --- 0.03572 0.03862 0.03918 0.03977 0.04140 Eigenvalues --- 0.04269 0.04695 0.04726 0.04737 0.04816 Eigenvalues --- 0.05190 0.05211 0.05905 0.05962 0.06172 Eigenvalues --- 0.07223 0.08207 0.08298 0.08317 0.08483 Eigenvalues --- 0.08988 0.10496 0.10680 0.10904 0.12138 Eigenvalues --- 0.12183 0.12325 0.13592 0.14494 0.15956 Eigenvalues --- 0.15995 0.17600 0.18023 0.18584 0.21855 Eigenvalues --- 0.21899 0.22097 0.22152 0.22540 0.24079 Eigenvalues --- 0.24436 0.24921 0.25081 0.26269 0.26453 Eigenvalues --- 0.27135 0.27457 0.27572 0.27798 0.27865 Eigenvalues --- 0.28266 0.34162 0.34303 0.34337 0.34362 Eigenvalues --- 0.34367 0.34377 0.34388 0.34403 0.34417 Eigenvalues --- 0.34468 0.34496 0.34542 0.34627 0.38130 Eigenvalues --- 0.42051 0.46173 0.54285 0.61188 0.62945 Eigenvalues --- 0.71164 0.73888 0.86011 0.96215 1.04329 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.03661 0.27827 -0.43026 0.08115 0.01916 DIIS coeff's: 0.00511 0.01287 0.00221 -0.00512 Cosine: 0.688 > 0.500 Length: 1.402 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00294821 RMS(Int)= 0.00001110 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000867 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28749 0.00040 0.00040 0.00010 0.00050 2.28800 R2 2.56620 -0.00097 -0.00143 -0.00089 -0.00232 2.56388 R3 2.86676 0.00025 -0.00059 0.00038 -0.00022 2.86655 R4 1.84321 0.00072 -0.00065 0.00043 -0.00023 1.84298 R5 2.89578 -0.00002 0.00029 -0.00015 0.00013 2.89592 R6 2.07569 0.00004 -0.00001 0.00009 0.00008 2.07577 R7 2.07451 -0.00002 -0.00007 -0.00001 -0.00008 2.07443 R8 2.90075 -0.00002 -0.00007 -0.00001 -0.00007 2.90068 R9 2.07254 0.00002 -0.00001 0.00002 0.00001 2.07254 R10 2.07282 0.00002 0.00000 0.00005 0.00005 2.07287 R11 2.90559 -0.00002 0.00005 -0.00008 -0.00003 2.90556 R12 2.07820 0.00001 -0.00002 0.00005 0.00002 2.07822 R13 2.07905 0.00002 -0.00002 0.00005 0.00003 2.07908 R14 2.89483 0.00003 0.00004 -0.00002 0.00002 2.89485 R15 2.07388 0.00001 -0.00001 0.00006 0.00005 2.07393 R16 2.07302 0.00003 -0.00003 -0.00000 -0.00004 2.07299 R17 3.48804 0.00011 -0.00045 0.00032 -0.00014 3.48790 R18 2.93902 -0.00005 0.00010 0.00032 0.00042 2.93945 R19 2.07702 -0.00003 0.00007 -0.00009 -0.00001 2.07701 R20 3.45918 0.00009 -0.00007 0.00016 0.00009 3.45927 R21 2.92117 -0.00004 -0.00021 -0.00043 -0.00064 2.92053 R22 2.07215 -0.00002 0.00008 -0.00006 0.00002 2.07217 R23 2.06584 -0.00001 0.00006 -0.00003 0.00003 2.06587 R24 2.73056 0.00047 0.00028 0.00041 0.00068 2.73123 R25 2.98461 -0.00002 -0.00015 -0.00005 -0.00019 2.98442 R26 2.07619 -0.00002 0.00004 -0.00006 -0.00001 2.07618 R27 2.60862 0.00027 -0.00088 -0.00009 -0.00098 2.60764 R28 1.90270 0.00030 0.00000 0.00006 0.00007 1.90277 R29 2.30129 0.00002 0.00060 -0.00028 0.00031 2.30160 R30 2.61208 0.00026 -0.00069 0.00004 -0.00065 2.61143 R31 2.73102 0.00045 0.00014 0.00038 0.00054 2.73156 R32 1.90138 0.00027 0.00001 0.00001 0.00002 1.90140 R33 2.07610 -0.00001 0.00003 -0.00016 -0.00014 2.07596 A1 2.13420 0.00023 -0.00056 0.00058 0.00002 2.13422 A2 2.17138 -0.00011 -0.00024 -0.00011 -0.00035 2.17103 A3 1.97761 -0.00012 0.00079 -0.00047 0.00032 1.97793 A4 1.84420 0.00022 -0.00074 0.00096 0.00022 1.84442 A5 2.04344 -0.00009 0.00005 -0.00037 -0.00032 2.04311 A6 1.85088 0.00005 0.00038 -0.00005 0.00032 1.85121 A7 1.85173 -0.00004 0.00026 -0.00030 -0.00005 1.85168 A8 1.93297 0.00001 -0.00043 0.00027 -0.00016 1.93281 A9 1.93487 0.00010 -0.00035 0.00061 0.00026 1.93513 A10 1.83639 -0.00003 0.00017 -0.00019 -0.00002 1.83636 A11 1.95750 0.00002 -0.00018 0.00020 0.00001 1.95751 A12 1.91281 0.00001 0.00003 0.00000 0.00003 1.91284 A13 1.91275 -0.00000 -0.00004 0.00005 0.00000 1.91276 A14 1.91517 -0.00001 0.00006 0.00005 0.00011 1.91529 A15 1.91169 -0.00000 0.00000 -0.00006 -0.00005 1.91164 A16 1.85087 -0.00001 0.00015 -0.00027 -0.00011 1.85076 A17 1.96458 0.00004 -0.00017 0.00025 0.00008 1.96466 A18 1.91001 -0.00001 0.00002 -0.00004 -0.00002 1.90999 A19 1.90460 -0.00001 0.00006 -0.00006 0.00000 1.90460 A20 1.90855 -0.00001 0.00008 -0.00006 0.00002 1.90857 A21 1.92438 0.00000 -0.00003 0.00011 0.00008 1.92446 A22 1.84805 -0.00000 0.00005 -0.00023 -0.00018 1.84788 A23 1.98403 0.00003 -0.00006 0.00009 0.00003 1.98407 A24 1.89794 -0.00001 -0.00001 -0.00018 -0.00019 1.89775 A25 1.92450 -0.00001 -0.00001 0.00016 0.00015 1.92465 A26 1.89354 -0.00002 0.00007 -0.00002 0.00004 1.89358 A27 1.90509 0.00001 -0.00005 0.00002 -0.00003 1.90506 A28 1.85398 -0.00000 0.00007 -0.00007 -0.00000 1.85397 A29 1.95017 -0.00004 0.00030 -0.00041 -0.00011 1.95006 A30 2.02143 0.00006 -0.00048 0.00043 -0.00006 2.02137 A31 1.89765 0.00001 -0.00011 0.00012 0.00001 1.89765 A32 1.84777 0.00000 0.00013 -0.00000 0.00013 1.84790 A33 1.86996 0.00001 0.00013 0.00001 0.00014 1.87010 A34 1.86971 -0.00004 0.00006 -0.00016 -0.00009 1.86962 A35 1.56212 -0.00004 0.00020 -0.00012 0.00008 1.56219 A36 1.86697 -0.00000 -0.00004 -0.00024 -0.00025 1.86672 A37 1.91952 0.00001 -0.00003 0.00026 0.00023 1.91975 A38 1.91359 -0.00003 0.00031 -0.00043 -0.00013 1.91347 A39 1.92517 0.00001 -0.00024 0.00019 -0.00005 1.92512 A40 1.94785 0.00002 0.00028 0.00014 0.00040 1.94825 A41 1.89085 0.00000 -0.00028 0.00008 -0.00020 1.89066 A42 1.98920 -0.00002 0.00015 -0.00006 0.00008 1.98927 A43 1.90265 0.00002 -0.00009 0.00019 0.00011 1.90276 A44 1.90399 0.00001 0.00026 0.00013 0.00039 1.90438 A45 1.78866 0.00002 -0.00024 0.00014 -0.00008 1.78858 A46 1.93830 -0.00000 -0.00010 -0.00025 -0.00036 1.93794 A47 1.93875 -0.00003 -0.00001 -0.00015 -0.00017 1.93858 A48 2.00350 0.00001 0.00007 -0.00015 -0.00006 2.00344 A49 2.17574 0.00003 -0.00023 0.00022 -0.00002 2.17572 A50 2.10368 -0.00005 0.00014 -0.00015 -0.00002 2.10366 A51 2.22233 0.00005 -0.00017 -0.00000 -0.00018 2.22214 A52 1.84189 -0.00008 0.00026 0.00018 0.00048 1.84237 A53 2.21880 0.00003 -0.00012 -0.00015 -0.00028 2.21851 A54 2.00461 0.00002 -0.00011 -0.00002 -0.00008 2.00452 A55 2.09608 -0.00004 0.00035 -0.00006 0.00025 2.09633 A56 2.18185 0.00003 -0.00018 0.00025 0.00003 2.18188 A57 1.90145 0.00002 0.00018 -0.00012 0.00007 1.90152 A58 2.01197 -0.00007 0.00000 0.00000 -0.00002 2.01195 A59 1.89494 0.00002 0.00015 0.00001 0.00017 1.89511 A60 1.78546 0.00003 -0.00008 -0.00009 -0.00014 1.78532 A61 1.93304 -0.00004 -0.00005 -0.00006 -0.00012 1.93291 A62 1.93466 0.00003 -0.00022 0.00024 0.00002 1.93468 D1 -0.00236 0.00007 0.00080 0.00068 0.00148 -0.00088 D2 3.13800 -0.00008 -0.00111 -0.00083 -0.00195 3.13606 D3 -3.09037 -0.00005 -0.00001 0.00253 0.00253 -3.08785 D4 1.02625 -0.00005 0.00022 0.00248 0.00270 1.02895 D5 -0.92062 -0.00002 -0.00023 0.00284 0.00261 -0.91801 D6 0.05248 0.00009 0.00195 0.00409 0.00603 0.05851 D7 -2.11408 0.00010 0.00218 0.00403 0.00621 -2.10787 D8 2.22223 0.00013 0.00172 0.00439 0.00612 2.22835 D9 3.13987 -0.00002 0.00026 -0.00100 -0.00073 3.13913 D10 -1.01167 -0.00001 0.00023 -0.00079 -0.00056 -1.01223 D11 1.01269 -0.00003 0.00041 -0.00109 -0.00068 1.01202 D12 -1.01894 -0.00001 0.00045 -0.00113 -0.00068 -1.01962 D13 1.11271 -0.00000 0.00042 -0.00092 -0.00050 1.11221 D14 3.13707 -0.00001 0.00060 -0.00122 -0.00062 3.13645 D15 1.01276 0.00002 0.00017 -0.00082 -0.00064 1.01211 D16 -3.13878 0.00003 0.00015 -0.00061 -0.00047 -3.13925 D17 -1.11442 0.00002 0.00032 -0.00091 -0.00059 -1.11500 D18 -3.13662 0.00001 0.00039 -0.00104 -0.00065 -3.13727 D19 -1.01061 0.00001 0.00039 -0.00098 -0.00059 -1.01120 D20 1.00420 -0.00001 0.00050 -0.00131 -0.00081 1.00340 D21 1.01626 -0.00000 0.00043 -0.00121 -0.00078 1.01548 D22 -3.14092 -0.00001 0.00044 -0.00115 -0.00071 3.14155 D23 -1.12610 -0.00002 0.00055 -0.00148 -0.00093 -1.12703 D24 -1.00884 0.00002 0.00021 -0.00089 -0.00067 -1.00952 D25 1.11716 0.00001 0.00021 -0.00082 -0.00061 1.11655 D26 3.13198 -0.00000 0.00032 -0.00116 -0.00083 3.13115 D27 3.10157 -0.00002 -0.00100 0.00093 -0.00007 3.10150 D28 0.99034 -0.00001 -0.00104 0.00103 -0.00001 0.99033 D29 -1.03586 0.00001 -0.00111 0.00114 0.00002 -1.03583 D30 0.97474 -0.00001 -0.00097 0.00085 -0.00011 0.97462 D31 -1.13649 -0.00001 -0.00101 0.00096 -0.00005 -1.13655 D32 3.12050 0.00001 -0.00108 0.00106 -0.00002 3.12047 D33 -1.05040 -0.00000 -0.00106 0.00111 0.00005 -1.05036 D34 3.12155 0.00000 -0.00110 0.00121 0.00011 3.12166 D35 1.09535 0.00002 -0.00117 0.00131 0.00014 1.09549 D36 -3.03581 0.00002 0.00037 0.00182 0.00220 -3.03361 D37 1.12982 0.00001 0.00033 0.00184 0.00216 1.13198 D38 -0.97552 0.00001 0.00065 0.00166 0.00231 -0.97321 D39 -0.92212 0.00001 0.00038 0.00163 0.00201 -0.92011 D40 -3.03967 0.00000 0.00033 0.00165 0.00197 -3.03770 D41 1.13817 0.00001 0.00065 0.00147 0.00212 1.14029 D42 1.09101 0.00000 0.00047 0.00154 0.00201 1.09302 D43 -1.02654 -0.00001 0.00042 0.00155 0.00197 -1.02457 D44 -3.13188 -0.00000 0.00074 0.00138 0.00212 -3.12976 D45 -2.91224 -0.00004 0.00107 -0.00019 0.00087 -2.91137 D46 -0.69695 0.00001 0.00075 0.00008 0.00082 -0.69614 D47 1.29417 -0.00004 0.00094 -0.00010 0.00084 1.29501 D48 2.68872 -0.00001 -0.00098 -0.00105 -0.00203 2.68670 D49 0.69420 -0.00002 -0.00101 -0.00086 -0.00189 0.69231 D50 -1.48781 -0.00004 -0.00084 -0.00119 -0.00203 -1.48984 D51 0.51719 0.00000 -0.00115 -0.00080 -0.00194 0.51524 D52 -1.47734 -0.00001 -0.00118 -0.00061 -0.00180 -1.47914 D53 2.62384 -0.00002 -0.00101 -0.00094 -0.00195 2.62189 D54 -1.47411 0.00001 -0.00139 -0.00074 -0.00212 -1.47624 D55 2.81455 0.00000 -0.00142 -0.00055 -0.00198 2.81257 D56 0.63254 -0.00001 -0.00125 -0.00088 -0.00213 0.63042 D57 0.68760 -0.00000 -0.00004 0.00068 0.00065 0.68825 D58 -1.40331 -0.00001 0.00028 0.00045 0.00073 -1.40258 D59 2.80247 0.00000 0.00045 0.00045 0.00091 2.80339 D60 1.50345 0.00000 -0.00082 -0.00101 -0.00181 1.50164 D61 -0.48261 -0.00002 -0.00055 -0.00127 -0.00183 -0.48443 D62 -2.60245 -0.00000 -0.00064 -0.00128 -0.00192 -2.60438 D63 -2.69245 0.00001 -0.00101 -0.00073 -0.00172 -2.69417 D64 1.60468 -0.00001 -0.00074 -0.00099 -0.00173 1.60294 D65 -0.51517 0.00001 -0.00083 -0.00100 -0.00183 -0.51700 D66 -0.58958 0.00003 -0.00134 -0.00041 -0.00173 -0.59131 D67 -2.57563 0.00001 -0.00107 -0.00067 -0.00175 -2.57738 D68 1.58771 0.00003 -0.00116 -0.00068 -0.00184 1.58586 D69 -2.02941 -0.00001 -0.00167 -0.00224 -0.00393 -2.03334 D70 1.08749 -0.00009 -0.00231 -0.00609 -0.00841 1.07908 D71 0.02347 0.00002 -0.00185 -0.00196 -0.00381 0.01966 D72 3.14037 -0.00006 -0.00249 -0.00580 -0.00829 3.13208 D73 2.09493 -0.00001 -0.00205 -0.00217 -0.00422 2.09071 D74 -1.07136 -0.00009 -0.00269 -0.00601 -0.00870 -1.08006 D75 -0.02654 0.00001 0.00112 0.00131 0.00243 -0.02411 D76 2.11102 -0.00004 0.00117 0.00121 0.00237 2.11338 D77 -2.10964 -0.00000 0.00085 0.00141 0.00226 -2.10738 D78 -2.14002 0.00001 0.00112 0.00121 0.00233 -2.13769 D79 -0.00247 -0.00004 0.00117 0.00111 0.00227 -0.00020 D80 2.06006 -0.00000 0.00085 0.00131 0.00216 2.06222 D81 2.07202 0.00002 0.00138 0.00149 0.00288 2.07490 D82 -2.07360 -0.00004 0.00143 0.00139 0.00281 -2.07079 D83 -0.01108 -0.00000 0.00111 0.00159 0.00270 -0.00838 D84 3.12543 0.00004 0.00267 0.00031 0.00298 3.12841 D85 -0.03524 0.00002 0.00175 0.00198 0.00373 -0.03152 D86 0.00742 0.00012 0.00329 0.00398 0.00726 0.01468 D87 3.12993 0.00009 0.00236 0.00565 0.00800 3.13793 D88 0.03337 -0.00005 -0.00084 -0.00112 -0.00198 0.03139 D89 3.13810 0.00007 0.00066 0.00351 0.00417 -3.14092 D90 -3.12725 -0.00007 -0.00177 0.00054 -0.00123 -3.12848 D91 -0.02252 0.00004 -0.00026 0.00518 0.00491 -0.01761 D92 2.04154 0.00006 -0.00005 -0.00023 -0.00027 2.04127 D93 -0.01903 0.00005 -0.00022 -0.00003 -0.00026 -0.01929 D94 -2.08040 0.00007 -0.00002 -0.00002 -0.00005 -2.08045 D95 -1.06111 -0.00006 -0.00165 -0.00512 -0.00677 -1.06788 D96 -3.12168 -0.00006 -0.00183 -0.00492 -0.00675 -3.12844 D97 1.10013 -0.00005 -0.00162 -0.00491 -0.00654 1.09359 Item Value Threshold Converged? Maximum Force 0.000969 0.002500 YES RMS Force 0.000120 0.001667 YES Maximum Displacement 0.020780 0.010000 NO RMS Displacement 0.002947 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210756 0.000000 3 O 1.356747 2.249749 0.000000 4 C 1.516913 2.416962 2.402430 0.000000 5 C 2.600882 3.739233 2.754961 1.532453 0.000000 6 C 3.941426 4.957989 4.281383 2.545364 1.534975 7 C 5.155042 6.269988 5.171030 3.920040 2.555713 8 C 6.480718 7.524569 6.638210 5.114502 3.933059 9 S 7.945659 9.061954 7.870721 6.700935 5.346839 10 C 9.059271 10.091662 9.187426 7.675861 6.508764 11 C 8.579806 9.545348 8.836100 7.156593 6.149367 12 N 9.059212 10.043362 9.216209 7.721938 6.682153 13 C 8.214482 9.194585 8.317158 6.976428 5.966456 14 O 8.676779 9.641515 8.690722 7.564630 6.585224 15 N 6.927648 7.901953 7.111426 5.638231 4.664780 16 C 7.010503 7.970100 7.307845 5.588375 4.624026 17 H 2.104730 2.701590 3.093994 1.098451 2.178836 18 H 2.104580 2.665705 3.135775 1.097742 2.179978 19 H 2.850135 4.018370 2.653712 2.163034 1.096742 20 H 2.850043 3.994809 2.701196 2.163102 1.096916 21 H 4.205389 5.090611 4.731576 2.769823 2.165394 22 H 4.199200 5.101812 4.701213 2.761670 2.161757 23 H 5.262742 6.404069 5.117835 4.187654 2.760319 24 H 5.312386 6.467023 5.147870 4.229295 2.804384 25 H 6.611534 7.578543 6.905539 5.198170 4.190892 26 H 9.310568 10.293165 9.531155 7.890159 6.816688 27 H 10.016759 11.074901 10.070675 8.665146 7.444630 28 H 9.089736 9.974479 9.482216 7.616192 6.768079 29 H 10.045961 11.034491 10.171157 8.721794 7.664455 30 H 6.166907 7.130548 6.325550 4.970054 4.061812 31 H 6.783333 7.628813 7.280191 5.300784 4.607064 32 H 1.872701 2.268513 0.975264 3.220299 3.727030 6 7 8 9 10 6 C 0.000000 7 C 1.537558 0.000000 8 C 2.569558 1.531889 0.000000 9 S 4.212756 2.801246 1.845716 0.000000 10 C 5.135205 4.024203 2.588341 1.830569 0.000000 11 C 4.724470 3.913579 2.551300 2.718374 1.545478 12 N 5.410242 4.550575 3.482764 3.406079 2.508551 13 C 4.885072 4.152515 3.519678 3.780207 3.489242 14 O 5.700638 5.011021 4.606729 4.750050 4.574574 15 N 3.531004 2.983211 2.535555 3.406622 3.460630 16 C 3.202912 2.615641 1.555488 2.719754 2.544318 17 H 2.792608 4.228670 5.265869 6.949127 7.727760 18 H 2.791027 4.225854 5.243602 6.884964 7.763679 19 H 2.167041 2.786257 4.230857 5.472084 6.699572 20 H 2.164497 2.780416 4.202240 5.388692 6.740524 21 H 1.099747 2.166617 2.783258 4.469923 5.239603 22 H 1.100200 2.178593 2.830834 4.576936 5.192025 23 H 2.156940 1.097474 2.148890 2.903780 4.412491 24 H 2.176314 1.096978 2.157003 3.001819 4.291798 25 H 2.770969 2.153111 1.099104 2.410604 2.836660 26 H 5.389430 4.428967 2.936978 2.434350 1.096547 27 H 6.125415 4.921905 3.579554 2.427119 1.093210 28 H 5.278210 4.694470 3.289379 3.635379 2.169678 29 H 6.407438 5.489083 4.389380 4.017208 2.928620 30 H 3.171186 2.888000 2.959708 4.018745 4.368375 31 H 3.133215 3.061408 2.171494 3.640808 3.291849 32 H 5.249146 6.139082 7.611882 8.819047 10.157814 11 12 13 14 15 11 C 0.000000 12 N 1.445307 0.000000 13 C 2.380214 1.379905 0.000000 14 O 3.552918 2.329247 1.217957 0.000000 15 N 2.357010 2.199282 1.381910 2.328982 0.000000 16 C 1.579286 2.359960 2.382860 3.554298 1.445479 17 H 6.998633 7.465696 6.649597 7.173108 5.341881 18 H 7.311961 8.053494 7.464030 8.176521 6.088964 19 H 6.275859 6.576305 5.686491 6.124355 4.495554 20 H 6.624683 7.238994 6.623687 7.277811 5.364894 21 H 4.935056 5.856048 5.544321 6.478921 4.196848 22 H 4.458824 5.016679 4.384010 5.151153 3.007750 23 H 4.643132 5.349698 5.060545 5.897462 3.996886 24 H 4.074567 4.357801 3.706051 4.358943 2.679485 25 H 2.959625 4.170042 4.406152 5.554175 3.411997 26 H 2.183317 3.401028 4.424164 5.560259 4.235044 27 H 2.197497 2.641633 3.771316 4.685825 4.099851 28 H 1.098666 2.106169 3.121731 4.234706 3.105112 29 H 2.181286 1.006904 2.080784 2.631796 3.154487 30 H 3.341869 3.151530 2.077782 2.623551 1.006180 31 H 2.220402 3.101079 3.118559 4.230012 2.103935 32 H 9.803375 10.156322 9.222414 9.541749 8.038089 16 17 18 19 20 16 C 0.000000 17 H 5.427016 0.000000 18 H 5.789279 1.744874 0.000000 19 H 4.780148 2.534590 3.080566 0.000000 20 H 5.189275 3.080135 2.537230 1.752402 0.000000 21 H 3.518409 3.106870 2.562978 3.072637 2.518987 22 H 2.882638 2.555321 3.093871 2.521652 3.068480 23 H 3.533169 4.739234 4.404931 3.081164 2.532074 24 H 2.850895 4.440846 4.773454 2.586711 3.123621 25 H 2.152718 5.409033 5.093704 4.733254 4.367468 26 H 3.056512 7.984353 7.824741 7.167703 6.988309 27 H 3.448640 8.708635 8.803659 7.544938 7.654119 28 H 2.224616 7.383387 7.660726 6.995794 7.289267 29 H 3.344159 8.455793 9.060231 7.522652 8.198510 30 H 2.184207 4.615880 5.553311 3.749180 4.860632 31 H 1.098553 5.027338 5.370829 4.918712 5.271111 32 H 8.272677 3.822236 3.855037 3.588601 3.622624 21 22 23 24 25 21 H 0.000000 22 H 1.755517 0.000000 23 H 2.516345 3.073787 0.000000 24 H 3.078717 2.536966 1.755154 0.000000 25 H 2.531046 3.123535 2.499678 3.058273 0.000000 26 H 5.266429 5.506998 4.713613 4.921539 2.755395 27 H 6.295463 6.167979 5.256425 5.037406 3.906846 28 H 5.322952 4.914948 5.437504 4.984903 3.396582 29 H 6.844034 6.021183 6.228903 5.253517 5.035914 30 H 4.010790 2.551871 3.933142 2.405765 3.845066 31 H 3.229762 2.613393 4.002459 3.488940 2.321537 32 H 5.662735 5.637527 6.051283 6.086737 7.870465 26 27 28 29 30 26 H 0.000000 27 H 1.775213 0.000000 28 H 2.345938 2.733069 0.000000 29 H 3.790961 2.680221 2.599266 0.000000 30 H 5.114663 5.033581 4.048338 4.059668 0.000000 31 H 3.518118 4.249201 2.363495 4.042178 2.604258 32 H 10.502283 11.033310 10.447243 11.104997 7.223117 31 32 31 H 0.000000 32 H 8.230965 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.230027 0.273508 0.100215 2 8 0 6.225689 0.549365 0.731475 3 8 0 5.249659 0.101613 -1.245455 4 6 0 3.852497 0.092029 0.708904 5 6 0 2.722078 -0.327409 -0.236948 6 6 0 1.381795 -0.481426 0.495218 7 6 0 0.241860 -0.908113 -0.444234 8 6 0 -1.096043 -1.123515 0.270121 9 16 0 -2.376503 -1.808442 -0.869163 10 6 0 -3.665234 -1.420889 0.371788 11 6 0 -3.296991 -0.054152 0.992214 12 7 0 -3.791889 1.081379 0.247526 13 6 0 -2.812994 1.899671 -0.278117 14 8 0 -2.971683 2.903489 -0.949373 15 7 0 -1.612538 1.355300 0.136901 16 6 0 -1.731911 0.141953 0.913398 17 1 0 3.611996 1.041890 1.205410 18 1 0 3.972531 -0.635735 1.521917 19 1 0 2.622048 0.411608 -1.041119 20 1 0 2.983690 -1.273843 -0.725870 21 1 0 1.487684 -1.223274 1.300136 22 1 0 1.131178 0.467788 0.991829 23 1 0 0.526170 -1.844669 -0.940701 24 1 0 0.108785 -0.166638 -1.241646 25 1 0 -0.952103 -1.858044 1.074967 26 1 0 -3.685636 -2.197083 1.146076 27 1 0 -4.644891 -1.392678 -0.112551 28 1 0 -3.646728 -0.025753 2.033341 29 1 0 -4.765603 1.277700 0.082620 30 1 0 -0.743651 1.788050 -0.127979 31 1 0 -1.305522 0.276398 1.916860 32 1 0 6.175245 0.246922 -1.516220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9330788 0.1700520 0.1556679 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1219.6670099983 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10128712 A.U. after 10 cycles Convg = 0.3487D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000850995 RMS 0.000107453 Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 3.01D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00160 0.00230 0.00231 0.00234 0.00412 Eigenvalues --- 0.00652 0.00758 0.01562 0.02224 0.02368 Eigenvalues --- 0.02818 0.03373 0.03393 0.03447 0.03522 Eigenvalues --- 0.03619 0.03884 0.03977 0.04098 0.04158 Eigenvalues --- 0.04312 0.04703 0.04726 0.04737 0.04795 Eigenvalues --- 0.05171 0.05194 0.05907 0.05965 0.06173 Eigenvalues --- 0.07221 0.08207 0.08301 0.08310 0.08482 Eigenvalues --- 0.08985 0.10496 0.10672 0.10904 0.12140 Eigenvalues --- 0.12185 0.12329 0.13671 0.14494 0.15965 Eigenvalues --- 0.15991 0.17421 0.17994 0.18575 0.21855 Eigenvalues --- 0.21973 0.22105 0.22160 0.22509 0.24146 Eigenvalues --- 0.24454 0.24883 0.25033 0.26284 0.26549 Eigenvalues --- 0.27182 0.27474 0.27562 0.27789 0.27858 Eigenvalues --- 0.28263 0.34161 0.34306 0.34335 0.34358 Eigenvalues --- 0.34367 0.34378 0.34388 0.34411 0.34420 Eigenvalues --- 0.34466 0.34492 0.34544 0.34626 0.38517 Eigenvalues --- 0.42064 0.47432 0.61177 0.61959 0.65699 Eigenvalues --- 0.71426 0.72022 0.84771 0.96085 1.03061 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.94463 -0.49420 -0.58452 -0.01994 0.15253 DIIS coeff's: 0.04677 -0.03001 -0.03002 0.01846 -0.00369 Cosine: 0.947 > 0.500 Length: 1.297 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00450939 RMS(Int)= 0.00002093 Iteration 2 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28800 0.00018 0.00061 -0.00008 0.00054 2.28853 R2 2.56388 -0.00013 -0.00210 -0.00058 -0.00267 2.56121 R3 2.86655 0.00034 0.00013 0.00053 0.00066 2.86721 R4 1.84298 0.00085 0.00050 0.00020 0.00070 1.84368 R5 2.89592 -0.00004 0.00002 -0.00008 -0.00006 2.89585 R6 2.07577 0.00002 0.00015 -0.00002 0.00013 2.07591 R7 2.07443 0.00000 0.00001 -0.00011 -0.00010 2.07433 R8 2.90068 -0.00000 -0.00013 0.00003 -0.00010 2.90058 R9 2.07254 0.00001 0.00003 -0.00002 0.00001 2.07255 R10 2.07287 0.00002 0.00011 -0.00000 0.00010 2.07297 R11 2.90556 -0.00002 -0.00003 -0.00012 -0.00015 2.90542 R12 2.07822 0.00001 0.00004 0.00001 0.00005 2.07827 R13 2.07908 0.00003 0.00008 0.00004 0.00012 2.07920 R14 2.89485 0.00001 0.00016 -0.00026 -0.00009 2.89476 R15 2.07393 0.00001 0.00007 0.00000 0.00008 2.07400 R16 2.07299 0.00003 -0.00003 0.00002 -0.00001 2.07298 R17 3.48790 0.00014 0.00012 0.00022 0.00034 3.48824 R18 2.93945 -0.00010 0.00060 -0.00033 0.00027 2.93971 R19 2.07701 -0.00002 -0.00005 0.00001 -0.00005 2.07696 R20 3.45927 0.00009 0.00024 0.00018 0.00042 3.45969 R21 2.92053 0.00001 -0.00071 -0.00021 -0.00092 2.91961 R22 2.07217 -0.00002 0.00002 -0.00006 -0.00004 2.07213 R23 2.06587 -0.00001 0.00002 0.00001 0.00003 2.06590 R24 2.73123 0.00031 0.00125 -0.00001 0.00124 2.73247 R25 2.98442 0.00005 -0.00022 -0.00006 -0.00029 2.98413 R26 2.07618 -0.00000 0.00001 0.00002 0.00002 2.07620 R27 2.60764 0.00059 -0.00060 0.00026 -0.00033 2.60731 R28 1.90277 0.00027 0.00053 -0.00012 0.00041 1.90318 R29 2.30160 -0.00009 0.00032 -0.00014 0.00019 2.30179 R30 2.61143 0.00048 -0.00020 0.00019 -0.00001 2.61142 R31 2.73156 0.00030 0.00109 -0.00019 0.00089 2.73245 R32 1.90140 0.00025 0.00045 -0.00011 0.00034 1.90174 R33 2.07596 0.00001 -0.00013 -0.00005 -0.00018 2.07578 A1 2.13422 0.00024 0.00014 0.00036 0.00050 2.13472 A2 2.17103 -0.00013 -0.00028 -0.00040 -0.00068 2.17035 A3 1.97793 -0.00011 0.00014 0.00004 0.00018 1.97810 A4 1.84442 0.00025 0.00083 0.00035 0.00117 1.84559 A5 2.04311 -0.00003 -0.00064 0.00041 -0.00022 2.04289 A6 1.85121 -0.00001 0.00017 -0.00020 -0.00003 1.85117 A7 1.85168 -0.00002 0.00011 -0.00019 -0.00008 1.85160 A8 1.93281 0.00003 0.00007 -0.00021 -0.00014 1.93266 A9 1.93513 0.00005 0.00055 0.00007 0.00063 1.93576 A10 1.83636 -0.00002 -0.00026 0.00009 -0.00016 1.83620 A11 1.95751 0.00003 0.00001 0.00016 0.00017 1.95769 A12 1.91284 -0.00000 0.00009 -0.00006 0.00003 1.91287 A13 1.91276 -0.00001 0.00013 -0.00010 0.00003 1.91279 A14 1.91529 -0.00002 0.00014 -0.00007 0.00007 1.91536 A15 1.91164 -0.00001 -0.00009 -0.00001 -0.00010 1.91154 A16 1.85076 -0.00000 -0.00031 0.00008 -0.00023 1.85053 A17 1.96466 0.00004 0.00030 -0.00006 0.00024 1.96490 A18 1.90999 -0.00001 -0.00012 0.00002 -0.00010 1.90989 A19 1.90460 -0.00001 0.00005 -0.00003 0.00002 1.90462 A20 1.90857 -0.00001 -0.00006 0.00001 -0.00006 1.90851 A21 1.92446 -0.00000 0.00013 0.00002 0.00014 1.92460 A22 1.84788 0.00000 -0.00033 0.00005 -0.00027 1.84760 A23 1.98407 0.00001 0.00011 -0.00011 0.00001 1.98407 A24 1.89775 0.00001 -0.00028 0.00025 -0.00003 1.89771 A25 1.92465 -0.00002 0.00020 -0.00015 0.00005 1.92470 A26 1.89358 -0.00002 0.00014 -0.00008 0.00006 1.89364 A27 1.90506 0.00001 0.00008 -0.00026 -0.00018 1.90488 A28 1.85397 -0.00000 -0.00029 0.00038 0.00010 1.85407 A29 1.95006 -0.00003 -0.00019 -0.00020 -0.00039 1.94967 A30 2.02137 0.00002 -0.00001 -0.00010 -0.00012 2.02125 A31 1.89765 0.00002 0.00014 0.00024 0.00038 1.89803 A32 1.84790 0.00002 0.00037 -0.00018 0.00019 1.84810 A33 1.87010 -0.00001 0.00008 0.00003 0.00010 1.87020 A34 1.86962 -0.00003 -0.00038 0.00023 -0.00015 1.86947 A35 1.56219 -0.00004 0.00020 0.00015 0.00035 1.56254 A36 1.86672 -0.00001 -0.00016 -0.00008 -0.00024 1.86648 A37 1.91975 -0.00001 0.00020 -0.00008 0.00013 1.91988 A38 1.91347 -0.00001 -0.00035 0.00009 -0.00026 1.91321 A39 1.92512 0.00002 0.00002 -0.00002 -0.00000 1.92511 A40 1.94825 0.00000 0.00047 0.00009 0.00056 1.94882 A41 1.89066 0.00001 -0.00019 -0.00000 -0.00019 1.89047 A42 1.98927 -0.00003 0.00010 0.00009 0.00019 1.98946 A43 1.90276 0.00000 0.00026 0.00022 0.00048 1.90325 A44 1.90438 0.00002 0.00045 0.00009 0.00055 1.90493 A45 1.78858 0.00006 -0.00009 -0.00001 -0.00010 1.78848 A46 1.93794 -0.00001 -0.00033 -0.00020 -0.00053 1.93742 A47 1.93858 -0.00004 -0.00045 -0.00020 -0.00066 1.93792 A48 2.00344 0.00001 0.00011 -0.00010 -0.00001 2.00342 A49 2.17572 0.00003 0.00008 -0.00010 -0.00005 2.17567 A50 2.10366 -0.00004 -0.00031 0.00004 -0.00029 2.10337 A51 2.22214 0.00011 -0.00000 0.00003 0.00003 2.22217 A52 1.84237 -0.00019 0.00017 0.00004 0.00022 1.84258 A53 2.21851 0.00008 -0.00017 -0.00008 -0.00026 2.21826 A54 2.00452 0.00003 0.00010 -0.00013 -0.00008 2.00445 A55 2.09633 -0.00005 0.00000 0.00022 0.00019 2.09652 A56 2.18188 0.00002 0.00014 0.00010 0.00021 2.18209 A57 1.90152 0.00001 0.00013 0.00009 0.00023 1.90176 A58 2.01195 -0.00011 -0.00010 -0.00047 -0.00057 2.01138 A59 1.89511 0.00003 0.00028 0.00005 0.00033 1.89543 A60 1.78532 0.00009 -0.00013 0.00020 0.00006 1.78538 A61 1.93291 -0.00005 -0.00046 0.00010 -0.00035 1.93256 A62 1.93468 0.00003 0.00022 0.00004 0.00027 1.93495 D1 -0.00088 -0.00000 0.00006 -0.00002 0.00004 -0.00084 D2 3.13606 0.00000 -0.00054 -0.00024 -0.00078 3.13528 D3 -3.08785 0.00004 0.00485 0.00452 0.00937 -3.07848 D4 1.02895 0.00003 0.00506 0.00469 0.00974 1.03870 D5 -0.91801 0.00007 0.00522 0.00475 0.00997 -0.90803 D6 0.05851 0.00003 0.00546 0.00475 0.01021 0.06872 D7 -2.10787 0.00002 0.00567 0.00491 0.01058 -2.09729 D8 2.22835 0.00006 0.00583 0.00498 0.01081 2.23916 D9 3.13913 0.00000 -0.00083 -0.00034 -0.00117 3.13796 D10 -1.01223 0.00000 -0.00058 -0.00037 -0.00094 -1.01317 D11 1.01202 -0.00001 -0.00082 -0.00037 -0.00119 1.01083 D12 -1.01962 -0.00001 -0.00103 -0.00048 -0.00151 -1.02113 D13 1.11221 -0.00001 -0.00077 -0.00051 -0.00128 1.11093 D14 3.13645 -0.00002 -0.00102 -0.00051 -0.00153 3.13493 D15 1.01211 0.00001 -0.00095 -0.00046 -0.00141 1.01070 D16 -3.13925 0.00001 -0.00070 -0.00048 -0.00118 -3.14043 D17 -1.11500 0.00000 -0.00094 -0.00048 -0.00143 -1.11643 D18 -3.13727 0.00001 -0.00089 0.00050 -0.00039 -3.13766 D19 -1.01120 0.00000 -0.00086 0.00048 -0.00037 -1.01158 D20 1.00340 -0.00001 -0.00129 0.00054 -0.00075 1.00265 D21 1.01548 -0.00000 -0.00111 0.00052 -0.00060 1.01489 D22 3.14155 -0.00001 -0.00108 0.00050 -0.00058 3.14098 D23 -1.12703 -0.00002 -0.00151 0.00056 -0.00095 -1.12799 D24 -1.00952 0.00001 -0.00078 0.00047 -0.00030 -1.00982 D25 1.11655 0.00001 -0.00074 0.00046 -0.00029 1.11627 D26 3.13115 0.00000 -0.00118 0.00052 -0.00066 3.13049 D27 3.10150 -0.00001 -0.00008 0.00049 0.00041 3.10191 D28 0.99033 -0.00000 -0.00013 0.00048 0.00035 0.99068 D29 -1.03583 0.00000 0.00026 -0.00004 0.00022 -1.03562 D30 0.97462 -0.00001 -0.00008 0.00050 0.00042 0.97504 D31 -1.13655 -0.00000 -0.00013 0.00049 0.00036 -1.13619 D32 3.12047 0.00001 0.00026 -0.00003 0.00023 3.12070 D33 -1.05036 -0.00000 0.00028 0.00042 0.00070 -1.04966 D34 3.12166 0.00001 0.00023 0.00041 0.00064 3.12230 D35 1.09549 0.00001 0.00062 -0.00011 0.00051 1.09601 D36 -3.03361 0.00000 0.00090 -0.00010 0.00081 -3.03280 D37 1.13198 -0.00001 0.00057 0.00038 0.00095 1.13293 D38 -0.97321 -0.00001 0.00097 -0.00004 0.00094 -0.97227 D39 -0.92011 0.00001 0.00072 0.00009 0.00081 -0.91929 D40 -3.03770 -0.00000 0.00039 0.00057 0.00096 -3.03675 D41 1.14029 -0.00000 0.00079 0.00015 0.00094 1.14124 D42 1.09302 0.00001 0.00050 0.00037 0.00087 1.09389 D43 -1.02457 -0.00001 0.00016 0.00085 0.00101 -1.02356 D44 -3.12976 -0.00001 0.00056 0.00043 0.00100 -3.12877 D45 -2.91137 -0.00003 0.00155 0.00040 0.00195 -2.90942 D46 -0.69614 -0.00001 0.00167 0.00002 0.00169 -0.69445 D47 1.29501 -0.00004 0.00144 0.00021 0.00165 1.29666 D48 2.68670 0.00000 -0.00295 -0.00007 -0.00302 2.68368 D49 0.69231 -0.00005 -0.00281 -0.00010 -0.00291 0.68940 D50 -1.48984 -0.00004 -0.00326 0.00015 -0.00311 -1.49294 D51 0.51524 0.00001 -0.00298 0.00040 -0.00258 0.51266 D52 -1.47914 -0.00004 -0.00284 0.00036 -0.00248 -1.48162 D53 2.62189 -0.00003 -0.00329 0.00061 -0.00267 2.61922 D54 -1.47624 0.00003 -0.00307 0.00035 -0.00272 -1.47896 D55 2.81257 -0.00003 -0.00293 0.00031 -0.00262 2.80995 D56 0.63042 -0.00001 -0.00337 0.00056 -0.00281 0.62761 D57 0.68825 0.00000 0.00022 -0.00046 -0.00024 0.68801 D58 -1.40258 -0.00001 0.00018 -0.00035 -0.00017 -1.40275 D59 2.80339 -0.00001 0.00050 -0.00035 0.00015 2.80353 D60 1.50164 0.00003 -0.00188 0.00092 -0.00096 1.50068 D61 -0.48443 -0.00003 -0.00199 0.00074 -0.00126 -0.48569 D62 -2.60438 0.00001 -0.00188 0.00080 -0.00109 -2.60546 D63 -2.69417 0.00002 -0.00171 0.00077 -0.00095 -2.69512 D64 1.60294 -0.00003 -0.00183 0.00059 -0.00125 1.60170 D65 -0.51700 0.00001 -0.00172 0.00064 -0.00108 -0.51807 D66 -0.59131 0.00005 -0.00163 0.00081 -0.00082 -0.59213 D67 -2.57738 -0.00001 -0.00174 0.00063 -0.00111 -2.57850 D68 1.58586 0.00003 -0.00163 0.00069 -0.00094 1.58492 D69 -2.03334 0.00004 -0.00463 0.00092 -0.00371 -2.03704 D70 1.07908 -0.00006 -0.00997 -0.00554 -0.01551 1.06357 D71 0.01966 0.00006 -0.00432 0.00122 -0.00310 0.01657 D72 3.13208 -0.00004 -0.00966 -0.00524 -0.01490 3.11718 D73 2.09071 0.00004 -0.00505 0.00089 -0.00416 2.08655 D74 -1.08006 -0.00006 -0.01039 -0.00557 -0.01596 -1.09602 D75 -0.02411 0.00001 0.00320 -0.00073 0.00246 -0.02164 D76 2.11338 -0.00006 0.00307 -0.00113 0.00194 2.11533 D77 -2.10738 -0.00001 0.00305 -0.00092 0.00213 -2.10526 D78 -2.13769 0.00001 0.00301 -0.00093 0.00207 -2.13561 D79 -0.00020 -0.00006 0.00288 -0.00133 0.00155 0.00136 D80 2.06222 -0.00000 0.00285 -0.00112 0.00174 2.06396 D81 2.07490 0.00001 0.00365 -0.00061 0.00304 2.07795 D82 -2.07079 -0.00006 0.00352 -0.00100 0.00252 -2.06827 D83 -0.00838 -0.00001 0.00350 -0.00079 0.00271 -0.00567 D84 3.12841 0.00002 0.00405 0.00008 0.00413 3.13254 D85 -0.03152 -0.00003 0.00392 -0.00056 0.00335 -0.02817 D86 0.01468 0.00011 0.00914 0.00625 0.01540 0.03007 D87 3.13793 0.00006 0.00901 0.00561 0.01461 -3.13064 D88 0.03139 -0.00001 -0.00168 -0.00046 -0.00215 0.02924 D89 -3.14092 0.00010 0.00555 0.00617 0.01172 -3.12920 D90 -3.12848 -0.00006 -0.00182 -0.00111 -0.00293 -3.13141 D91 -0.01761 0.00005 0.00541 0.00553 0.01094 -0.00667 D92 2.04127 0.00006 -0.00082 0.00117 0.00035 2.04162 D93 -0.01929 0.00004 -0.00084 0.00116 0.00031 -0.01898 D94 -2.08045 0.00004 -0.00035 0.00091 0.00057 -2.07989 D95 -1.06788 -0.00005 -0.00845 -0.00584 -0.01429 -1.08217 D96 -3.12844 -0.00007 -0.00847 -0.00585 -0.01433 3.14042 D97 1.09359 -0.00007 -0.00797 -0.00611 -0.01408 1.07951 Item Value Threshold Converged? Maximum Force 0.000851 0.002500 YES RMS Force 0.000107 0.001667 YES Maximum Displacement 0.028008 0.010000 NO RMS Displacement 0.004508 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211040 0.000000 3 O 1.355333 2.249041 0.000000 4 C 1.517263 2.417099 2.401719 0.000000 5 C 2.600974 3.739177 2.755119 1.532420 0.000000 6 C 3.941683 4.958034 4.281342 2.545441 1.534921 7 C 5.155243 6.269977 5.171502 3.920130 2.555808 8 C 6.480881 7.524405 6.638536 5.114493 3.933056 9 S 7.945506 9.061337 7.871279 6.700781 5.346638 10 C 9.060052 10.092489 9.187729 7.676608 6.509219 11 C 8.580148 9.546975 8.833948 7.156883 6.149085 12 N 9.057097 10.043846 9.209694 7.720029 6.679476 13 C 8.210776 9.194052 8.308448 6.972690 5.962755 14 O 8.671247 9.639785 8.679319 7.559179 6.580534 15 N 6.925016 7.901967 7.104672 5.635197 4.661900 16 C 7.011059 7.971812 7.306191 5.588584 4.624123 17 H 2.105059 2.704822 3.089356 1.098522 2.178757 18 H 2.104780 2.662415 3.138416 1.097688 2.180360 19 H 2.850525 4.020653 2.650872 2.163028 1.096746 20 H 2.849570 3.992305 2.704924 2.163136 1.096970 21 H 4.205471 5.088913 4.733143 2.770031 2.165291 22 H 4.199714 5.103579 4.699196 2.761495 2.161772 23 H 5.262910 6.402822 5.120457 4.187998 2.760620 24 H 5.312691 6.468388 5.146796 4.229303 2.804487 25 H 6.611746 7.577285 6.907305 5.198241 4.191064 26 H 9.312496 10.294287 9.533734 7.891941 6.818259 27 H 10.017024 11.075536 10.070038 8.665503 7.444576 28 H 9.091449 9.977378 9.481374 7.617809 6.769048 29 H 10.042500 11.034663 10.161428 8.719224 7.659322 30 H 6.164414 7.129975 6.320592 4.966198 4.061642 31 H 6.786672 7.633168 7.281223 5.303653 4.609702 32 H 1.872540 2.268955 0.975634 3.220607 3.727558 6 7 8 9 10 6 C 0.000000 7 C 1.537480 0.000000 8 C 2.569457 1.531839 0.000000 9 S 4.212519 2.800997 1.845898 0.000000 10 C 5.135890 4.024379 2.589080 1.830790 0.000000 11 C 4.724862 3.912897 2.551502 2.717947 1.544993 12 N 5.408959 4.548060 3.482320 3.405509 2.508833 13 C 4.882783 4.150385 3.519858 3.782473 3.491003 14 O 5.697734 5.009346 4.607624 4.754331 4.577559 15 N 3.528951 2.981598 2.535610 3.408594 3.461855 16 C 3.203321 2.615623 1.555630 2.720211 2.544236 17 H 2.793309 4.228995 5.266281 6.949423 7.728796 18 H 2.791059 4.226233 5.243717 6.885066 7.764987 19 H 2.167050 2.786221 4.230718 5.471823 6.699281 20 H 2.164421 2.780652 4.202469 5.388470 6.741356 21 H 1.099774 2.166528 2.783304 4.469567 5.241176 22 H 1.100265 2.178676 2.830580 4.577034 5.192382 23 H 2.156878 1.097514 2.148920 2.903035 4.412855 24 H 2.176282 1.096973 2.156825 3.001741 4.290910 25 H 2.770804 2.153326 1.099079 2.410832 2.838547 26 H 5.390853 4.430022 2.937911 2.434633 1.096524 27 H 6.125809 4.921649 3.580181 2.427130 1.093227 28 H 5.279818 4.694884 3.290427 3.635589 2.169664 29 H 6.404625 5.482435 4.385536 4.008634 2.923721 30 H 3.170910 2.893612 2.964805 4.028738 4.373304 31 H 3.135999 3.063037 2.171790 3.640602 3.290613 32 H 5.249583 6.139700 7.612446 8.819548 10.158343 11 12 13 14 15 11 C 0.000000 12 N 1.445962 0.000000 13 C 2.380614 1.379728 0.000000 14 O 3.553488 2.329189 1.218056 0.000000 15 N 2.357301 2.199318 1.381903 2.328915 0.000000 16 C 1.579132 2.360241 2.383198 3.554713 1.445952 17 H 6.999324 7.464235 6.645777 7.166977 5.338873 18 H 7.312818 8.052404 7.460749 8.171541 6.085962 19 H 6.274549 6.572221 5.681772 6.118614 4.492254 20 H 6.624671 7.236375 6.620379 7.273833 5.362424 21 H 4.936889 5.856551 5.543352 6.477218 4.195677 22 H 4.459065 5.015851 4.381868 5.148071 3.005712 23 H 4.642579 5.347031 5.058559 5.896120 3.995497 24 H 4.072290 4.353101 3.702342 4.356002 2.677083 25 H 2.961167 4.171096 4.406713 5.555088 3.411783 26 H 2.182870 3.401516 4.425273 5.562351 4.235549 27 H 2.197483 2.642545 3.774220 4.690449 4.101870 28 H 1.098678 2.106380 3.120296 4.232707 3.104029 29 H 2.182044 1.007119 2.080630 2.631658 3.154615 30 H 3.342368 3.151717 2.078030 2.623569 1.006358 31 H 2.219936 3.101829 3.118750 4.229730 2.104462 32 H 9.801829 10.150494 9.214590 9.531197 8.032378 16 17 18 19 20 16 C 0.000000 17 H 5.427620 0.000000 18 H 5.789427 1.744780 0.000000 19 H 4.779894 2.534021 3.080826 0.000000 20 H 5.189594 3.080162 2.538286 1.752297 0.000000 21 H 3.519452 3.108255 2.563183 3.072608 2.518702 22 H 2.882877 2.555766 3.092892 2.522082 3.068504 23 H 3.533227 4.739774 4.405932 3.081244 2.532521 24 H 2.850221 4.440709 4.773700 2.586689 3.123887 25 H 2.152711 5.409584 5.093922 4.733284 4.368117 26 H 3.055822 7.986272 7.827143 7.168486 6.990601 27 H 3.449039 8.709377 8.804661 7.544074 7.654253 28 H 2.224011 7.385169 7.663162 6.995346 7.290862 29 H 3.344514 8.455040 9.059123 7.515352 8.192117 30 H 2.184908 4.609411 5.548575 3.750173 4.862679 31 H 1.098456 5.030849 5.373208 4.921108 5.273769 32 H 8.271776 3.819496 3.857898 3.587025 3.625248 21 22 23 24 25 21 H 0.000000 22 H 1.755409 0.000000 23 H 2.516097 3.073881 0.000000 24 H 3.078679 2.537284 1.755247 0.000000 25 H 2.531015 3.122650 2.500379 3.058310 0.000000 26 H 5.268811 5.507486 4.715355 4.921518 2.757739 27 H 6.296763 6.168385 5.256051 5.036058 3.908564 28 H 5.326588 4.915712 5.438493 4.983258 3.399544 29 H 6.843816 6.020726 6.220601 5.243623 5.034973 30 H 4.009724 2.547846 3.939820 2.414175 3.847295 31 H 3.232941 2.615994 4.003990 3.490085 2.321019 32 H 5.664405 5.636655 6.053432 6.086112 7.872296 26 27 28 29 30 26 H 0.000000 27 H 1.775086 0.000000 28 H 2.346241 2.733115 0.000000 29 H 3.788501 2.673717 2.604149 0.000000 30 H 5.117762 5.039781 4.044804 4.059924 0.000000 31 H 3.515811 4.248463 2.362268 4.045721 2.601078 32 H 10.505030 11.032844 10.447090 11.095862 7.219284 31 32 31 H 0.000000 32 H 8.232918 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.229407 0.271623 0.099445 2 8 0 6.226987 0.537214 0.732621 3 8 0 5.246290 0.113881 -1.246572 4 6 0 3.851730 0.090064 0.708649 5 6 0 2.720953 -0.327733 -0.237448 6 6 0 1.381030 -0.483702 0.494852 7 6 0 0.240594 -0.908216 -0.444848 8 6 0 -1.096934 -1.124884 0.269718 9 16 0 -2.377352 -1.808569 -0.870653 10 6 0 -3.667188 -1.420223 0.369226 11 6 0 -3.298156 -0.054455 0.990110 12 7 0 -3.790155 1.082483 0.244379 13 6 0 -2.809192 1.901730 -0.275424 14 8 0 -2.965105 2.908742 -0.942715 15 7 0 -1.610237 1.354869 0.140639 16 6 0 -1.732828 0.139809 0.914833 17 1 0 3.611749 1.039676 1.206039 18 1 0 3.971960 -0.638188 1.521122 19 1 0 2.620421 0.412777 -1.040186 20 1 0 2.982565 -1.273122 -0.728512 21 1 0 1.487452 -1.227519 1.297918 22 1 0 1.130641 0.464200 0.994220 23 1 0 0.524557 -1.843783 -0.943465 24 1 0 0.107058 -0.164995 -1.240550 25 1 0 -0.952889 -1.860350 1.073655 26 1 0 -3.689172 -2.196547 1.143307 27 1 0 -4.646250 -1.391389 -0.116317 28 1 0 -3.649612 -0.024929 2.030638 29 1 0 -4.762941 1.273488 0.066916 30 1 0 -0.740436 1.793574 -0.111833 31 1 0 -1.308664 0.271580 1.919486 32 1 0 6.172062 0.258382 -1.518465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9324588 0.1701335 0.1557072 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1219.6790672649 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10129679 A.U. after 10 cycles Convg = 0.5221D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000769966 RMS 0.000101759 Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.83D+00 RLast= 5.40D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00120 0.00230 0.00230 0.00233 0.00384 Eigenvalues --- 0.00419 0.00719 0.01561 0.02280 0.02360 Eigenvalues --- 0.02964 0.03377 0.03411 0.03448 0.03581 Eigenvalues --- 0.03681 0.03921 0.03977 0.04064 0.04215 Eigenvalues --- 0.04333 0.04706 0.04725 0.04730 0.04793 Eigenvalues --- 0.05134 0.05194 0.05915 0.05969 0.06182 Eigenvalues --- 0.07232 0.08210 0.08280 0.08307 0.08485 Eigenvalues --- 0.08967 0.10439 0.10681 0.10904 0.12141 Eigenvalues --- 0.12186 0.12324 0.13680 0.14494 0.15954 Eigenvalues --- 0.15991 0.17279 0.17991 0.18620 0.21855 Eigenvalues --- 0.21955 0.22128 0.22235 0.22503 0.24213 Eigenvalues --- 0.24513 0.24552 0.25008 0.26097 0.26422 Eigenvalues --- 0.27145 0.27457 0.27555 0.27796 0.27918 Eigenvalues --- 0.28330 0.34159 0.34309 0.34340 0.34359 Eigenvalues --- 0.34366 0.34377 0.34386 0.34410 0.34420 Eigenvalues --- 0.34457 0.34489 0.34543 0.34623 0.37488 Eigenvalues --- 0.42072 0.49454 0.61163 0.61476 0.66726 Eigenvalues --- 0.70805 0.75485 0.92153 0.95225 1.01128 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.57326 0.24897 -0.57756 -0.37371 0.05675 DIIS coeff's: 0.08786 0.02528 -0.03223 -0.01624 0.01063 DIIS coeff's: -0.00302 Cosine: 0.797 > 0.500 Length: 1.054 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00675830 RMS(Int)= 0.00006069 Iteration 2 RMS(Cart)= 0.00006004 RMS(Int)= 0.00002409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002409 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28853 -0.00008 0.00075 -0.00007 0.00068 2.28922 R2 2.56121 0.00077 -0.00270 -0.00065 -0.00335 2.55786 R3 2.86721 0.00021 0.00059 0.00045 0.00104 2.86825 R4 1.84368 0.00051 0.00095 0.00020 0.00115 1.84483 R5 2.89585 -0.00004 -0.00003 -0.00008 -0.00012 2.89574 R6 2.07591 0.00001 0.00019 0.00005 0.00024 2.07615 R7 2.07433 -0.00001 -0.00006 -0.00013 -0.00019 2.07414 R8 2.90058 0.00001 -0.00014 0.00002 -0.00012 2.90045 R9 2.07255 0.00000 0.00003 -0.00002 0.00001 2.07256 R10 2.07297 0.00001 0.00014 0.00003 0.00017 2.07314 R11 2.90542 -0.00000 -0.00012 -0.00004 -0.00016 2.90526 R12 2.07827 -0.00000 0.00007 0.00000 0.00007 2.07834 R13 2.07920 0.00000 0.00014 0.00002 0.00016 2.07936 R14 2.89476 0.00001 0.00005 -0.00009 -0.00004 2.89471 R15 2.07400 -0.00001 0.00010 -0.00002 0.00008 2.07408 R16 2.07298 0.00001 -0.00001 -0.00002 -0.00003 2.07295 R17 3.48824 0.00010 0.00037 0.00021 0.00058 3.48883 R18 2.93971 -0.00009 0.00062 -0.00027 0.00035 2.94007 R19 2.07696 -0.00001 -0.00008 0.00000 -0.00008 2.07688 R20 3.45969 0.00003 0.00041 0.00020 0.00062 3.46031 R21 2.91961 0.00009 -0.00107 -0.00010 -0.00117 2.91845 R22 2.07213 -0.00002 -0.00002 -0.00005 -0.00007 2.07206 R23 2.06590 -0.00001 0.00003 0.00000 0.00003 2.06593 R24 2.73247 -0.00002 0.00167 0.00002 0.00168 2.73415 R25 2.98413 0.00010 -0.00026 -0.00018 -0.00047 2.98366 R26 2.07620 0.00000 0.00003 0.00001 0.00004 2.07624 R27 2.60731 0.00067 -0.00042 0.00029 -0.00011 2.60719 R28 1.90318 0.00009 0.00069 -0.00012 0.00057 1.90374 R29 2.30179 -0.00019 0.00030 -0.00015 0.00014 2.30194 R30 2.61142 0.00046 0.00007 0.00019 0.00027 2.61169 R31 2.73245 -0.00001 0.00135 -0.00022 0.00113 2.73359 R32 1.90174 0.00009 0.00059 -0.00013 0.00047 1.90221 R33 2.07578 0.00004 -0.00021 -0.00001 -0.00022 2.07556 A1 2.13472 0.00020 0.00066 0.00033 0.00099 2.13571 A2 2.17035 -0.00009 -0.00060 -0.00039 -0.00099 2.16936 A3 1.97810 -0.00011 -0.00006 0.00005 -0.00001 1.97810 A4 1.84559 0.00012 0.00150 0.00022 0.00172 1.84731 A5 2.04289 0.00001 -0.00061 0.00018 -0.00043 2.04245 A6 1.85117 -0.00002 0.00009 -0.00020 -0.00011 1.85106 A7 1.85160 -0.00002 -0.00009 -0.00018 -0.00026 1.85134 A8 1.93266 0.00001 0.00001 -0.00023 -0.00023 1.93244 A9 1.93576 0.00002 0.00085 0.00026 0.00111 1.93687 A10 1.83620 0.00000 -0.00027 0.00017 -0.00009 1.83611 A11 1.95769 0.00002 0.00016 0.00011 0.00027 1.95796 A12 1.91287 -0.00000 0.00009 -0.00001 0.00008 1.91295 A13 1.91279 -0.00000 0.00010 -0.00002 0.00008 1.91286 A14 1.91536 -0.00002 0.00012 -0.00006 0.00006 1.91542 A15 1.91154 -0.00001 -0.00012 -0.00008 -0.00019 1.91135 A16 1.85053 0.00001 -0.00038 0.00005 -0.00033 1.85020 A17 1.96490 0.00001 0.00036 -0.00003 0.00033 1.96523 A18 1.90989 -0.00000 -0.00016 0.00001 -0.00015 1.90974 A19 1.90462 -0.00000 0.00002 -0.00006 -0.00004 1.90458 A20 1.90851 -0.00000 -0.00010 0.00009 -0.00001 1.90851 A21 1.92460 -0.00000 0.00024 -0.00003 0.00021 1.92481 A22 1.84760 0.00001 -0.00041 0.00002 -0.00039 1.84722 A23 1.98407 0.00001 0.00012 -0.00004 0.00008 1.98415 A24 1.89771 0.00001 -0.00026 0.00010 -0.00016 1.89755 A25 1.92470 -0.00001 0.00018 -0.00007 0.00011 1.92481 A26 1.89364 -0.00001 0.00006 -0.00002 0.00004 1.89368 A27 1.90488 0.00000 -0.00001 -0.00026 -0.00027 1.90461 A28 1.85407 0.00000 -0.00010 0.00033 0.00022 1.85429 A29 1.94967 -0.00001 -0.00043 -0.00021 -0.00063 1.94903 A30 2.02125 -0.00001 0.00000 -0.00012 -0.00011 2.02113 A31 1.89803 0.00001 0.00037 0.00028 0.00064 1.89867 A32 1.84810 0.00003 0.00041 -0.00026 0.00014 1.84824 A33 1.87020 -0.00002 0.00007 -0.00002 0.00005 1.87025 A34 1.86947 0.00001 -0.00042 0.00035 -0.00007 1.86941 A35 1.56254 -0.00004 0.00025 0.00005 0.00029 1.56283 A36 1.86648 0.00001 -0.00030 0.00014 -0.00018 1.86630 A37 1.91988 -0.00002 0.00025 -0.00016 0.00009 1.91997 A38 1.91321 -0.00000 -0.00043 -0.00000 -0.00043 1.91278 A39 1.92511 0.00003 0.00006 0.00001 0.00006 1.92518 A40 1.94882 -0.00003 0.00065 0.00009 0.00075 1.94957 A41 1.89047 0.00001 -0.00022 -0.00007 -0.00030 1.89017 A42 1.98946 -0.00000 0.00013 0.00039 0.00052 1.98999 A43 1.90325 -0.00004 0.00046 0.00018 0.00063 1.90388 A44 1.90493 0.00002 0.00063 0.00002 0.00065 1.90558 A45 1.78848 0.00008 -0.00007 -0.00002 -0.00009 1.78839 A46 1.93742 -0.00003 -0.00048 -0.00035 -0.00083 1.93658 A47 1.93792 -0.00001 -0.00074 -0.00023 -0.00097 1.93695 A48 2.00342 -0.00000 0.00009 -0.00003 -0.00001 2.00341 A49 2.17567 0.00001 0.00003 -0.00024 -0.00033 2.17534 A50 2.10337 -0.00001 -0.00043 -0.00013 -0.00068 2.10268 A51 2.22217 0.00010 0.00009 0.00007 0.00013 2.22230 A52 1.84258 -0.00021 0.00015 -0.00012 0.00010 1.84268 A53 2.21826 0.00011 -0.00025 0.00004 -0.00024 2.21802 A54 2.00445 0.00004 0.00008 0.00000 -0.00003 2.00442 A55 2.09652 -0.00004 0.00005 0.00015 0.00003 2.09655 A56 2.18209 -0.00000 0.00024 0.00004 0.00010 2.18219 A57 1.90176 0.00001 0.00017 0.00005 0.00022 1.90198 A58 2.01138 -0.00010 -0.00043 -0.00064 -0.00107 2.01031 A59 1.89543 0.00002 0.00031 0.00017 0.00048 1.89591 A60 1.78538 0.00010 -0.00004 0.00018 0.00014 1.78552 A61 1.93256 -0.00004 -0.00051 0.00003 -0.00048 1.93208 A62 1.93495 0.00002 0.00045 0.00021 0.00066 1.93561 D1 -0.00084 -0.00000 0.00036 0.00006 0.00042 -0.00042 D2 3.13528 0.00000 -0.00111 -0.00053 -0.00165 3.13364 D3 -3.07848 0.00004 0.00886 0.00776 0.01663 -3.06185 D4 1.03870 0.00004 0.00921 0.00811 0.01732 1.05601 D5 -0.90803 0.00006 0.00950 0.00808 0.01758 -0.89045 D6 0.06872 0.00004 0.01037 0.00836 0.01873 0.08745 D7 -2.09729 0.00003 0.01071 0.00871 0.01942 -2.07787 D8 2.23916 0.00005 0.01100 0.00868 0.01968 2.25885 D9 3.13796 0.00000 -0.00147 -0.00021 -0.00168 3.13628 D10 -1.01317 0.00000 -0.00115 -0.00022 -0.00136 -1.01454 D11 1.01083 0.00000 -0.00150 -0.00017 -0.00167 1.00916 D12 -1.02113 -0.00001 -0.00181 -0.00054 -0.00235 -1.02348 D13 1.11093 -0.00001 -0.00149 -0.00055 -0.00204 1.10889 D14 3.13493 -0.00001 -0.00184 -0.00050 -0.00234 3.13259 D15 1.01070 0.00001 -0.00161 -0.00032 -0.00192 1.00878 D16 -3.14043 0.00001 -0.00128 -0.00033 -0.00161 3.14114 D17 -1.11643 0.00001 -0.00163 -0.00028 -0.00191 -1.11835 D18 -3.13766 -0.00000 -0.00086 0.00021 -0.00065 -3.13831 D19 -1.01158 0.00000 -0.00086 0.00032 -0.00054 -1.01212 D20 1.00265 0.00000 -0.00142 0.00031 -0.00111 1.00154 D21 1.01489 -0.00000 -0.00117 0.00019 -0.00098 1.01391 D22 3.14098 -0.00000 -0.00117 0.00029 -0.00087 3.14010 D23 -1.12799 -0.00000 -0.00173 0.00029 -0.00144 -1.12942 D24 -1.00982 0.00000 -0.00071 0.00021 -0.00050 -1.01032 D25 1.11627 0.00000 -0.00071 0.00031 -0.00040 1.11587 D26 3.13049 0.00001 -0.00127 0.00031 -0.00097 3.12953 D27 3.10191 -0.00000 0.00013 -0.00002 0.00011 3.10201 D28 0.99068 0.00000 0.00017 -0.00004 0.00013 0.99080 D29 -1.03562 -0.00000 0.00034 -0.00045 -0.00011 -1.03572 D30 0.97504 -0.00000 0.00016 -0.00008 0.00008 0.97513 D31 -1.13619 0.00000 0.00020 -0.00009 0.00010 -1.13608 D32 3.12070 0.00000 0.00038 -0.00050 -0.00013 3.12058 D33 -1.04966 -0.00000 0.00058 -0.00014 0.00044 -1.04922 D34 3.12230 0.00000 0.00062 -0.00016 0.00046 3.12275 D35 1.09601 -0.00000 0.00079 -0.00057 0.00022 1.09623 D36 -3.03280 0.00001 0.00211 -0.00020 0.00191 -3.03089 D37 1.13293 -0.00001 0.00191 0.00041 0.00232 1.13525 D38 -0.97227 -0.00002 0.00217 -0.00018 0.00199 -0.97028 D39 -0.91929 0.00001 0.00190 -0.00012 0.00178 -0.91751 D40 -3.03675 -0.00000 0.00169 0.00050 0.00219 -3.03455 D41 1.14124 -0.00001 0.00195 -0.00009 0.00186 1.14310 D42 1.09389 0.00001 0.00180 0.00012 0.00192 1.09581 D43 -1.02356 -0.00000 0.00159 0.00074 0.00233 -1.02123 D44 -3.12877 -0.00001 0.00186 0.00015 0.00200 -3.12677 D45 -2.90942 -0.00004 0.00204 0.00015 0.00220 -2.90722 D46 -0.69445 -0.00004 0.00205 -0.00032 0.00173 -0.69272 D47 1.29666 -0.00003 0.00180 -0.00006 0.00174 1.29841 D48 2.68368 0.00002 -0.00399 0.00079 -0.00320 2.68048 D49 0.68940 -0.00005 -0.00380 0.00090 -0.00290 0.68650 D50 -1.49294 -0.00002 -0.00432 0.00095 -0.00337 -1.49632 D51 0.51266 0.00002 -0.00375 0.00134 -0.00241 0.51025 D52 -1.48162 -0.00005 -0.00356 0.00146 -0.00210 -1.48372 D53 2.61922 -0.00001 -0.00409 0.00151 -0.00258 2.61664 D54 -1.47896 0.00003 -0.00383 0.00133 -0.00249 -1.48145 D55 2.80995 -0.00004 -0.00364 0.00145 -0.00219 2.80776 D56 0.62761 -0.00000 -0.00417 0.00150 -0.00266 0.62494 D57 0.68801 0.00002 0.00032 -0.00075 -0.00043 0.68758 D58 -1.40275 -0.00000 0.00030 -0.00074 -0.00045 -1.40320 D59 2.80353 -0.00000 0.00068 -0.00055 0.00012 2.80366 D60 1.50068 0.00004 -0.00230 0.00192 -0.00039 1.50029 D61 -0.48569 -0.00003 -0.00259 0.00161 -0.00098 -0.48667 D62 -2.60546 0.00001 -0.00235 0.00176 -0.00059 -2.60605 D63 -2.69512 0.00003 -0.00215 0.00181 -0.00035 -2.69547 D64 1.60170 -0.00003 -0.00244 0.00150 -0.00095 1.60075 D65 -0.51807 0.00000 -0.00220 0.00165 -0.00055 -0.51863 D66 -0.59213 0.00005 -0.00197 0.00178 -0.00019 -0.59231 D67 -2.57850 -0.00002 -0.00225 0.00147 -0.00078 -2.57928 D68 1.58492 0.00002 -0.00202 0.00163 -0.00039 1.58453 D69 -2.03704 0.00009 -0.00565 0.00221 -0.00343 -2.04047 D70 1.06357 -0.00003 -0.01667 -0.00928 -0.02594 1.03763 D71 0.01657 0.00009 -0.00507 0.00260 -0.00247 0.01409 D72 3.11718 -0.00004 -0.01609 -0.00889 -0.02499 3.09219 D73 2.08655 0.00010 -0.00620 0.00216 -0.00404 2.08251 D74 -1.09602 -0.00003 -0.01722 -0.00933 -0.02655 -1.12257 D75 -0.02164 -0.00000 0.00407 -0.00190 0.00217 -0.01947 D76 2.11533 -0.00006 0.00363 -0.00251 0.00112 2.11644 D77 -2.10526 -0.00000 0.00390 -0.00216 0.00174 -2.10352 D78 -2.13561 -0.00002 0.00374 -0.00242 0.00132 -2.13430 D79 0.00136 -0.00008 0.00329 -0.00303 0.00026 0.00162 D80 2.06396 -0.00002 0.00356 -0.00268 0.00088 2.06484 D81 2.07795 -0.00002 0.00469 -0.00190 0.00278 2.08073 D82 -2.06827 -0.00008 0.00424 -0.00251 0.00173 -2.06654 D83 -0.00567 -0.00002 0.00451 -0.00216 0.00235 -0.00332 D84 3.13254 -0.00006 0.00507 -0.00066 0.00441 3.13695 D85 -0.02817 -0.00006 0.00468 -0.00097 0.00371 -0.02446 D86 0.03007 0.00006 0.01559 0.01031 0.02590 0.05597 D87 -3.13064 0.00007 0.01520 0.01001 0.02520 -3.10544 D88 0.02924 -0.00000 -0.00213 -0.00138 -0.00351 0.02573 D89 -3.12920 0.00011 0.01127 0.01049 0.02175 -3.10745 D90 -3.13141 -0.00000 -0.00252 -0.00168 -0.00420 -3.13561 D91 -0.00667 0.00011 0.01088 0.01019 0.02107 0.01440 D92 2.04162 0.00007 -0.00087 0.00271 0.00183 2.04345 D93 -0.01898 0.00005 -0.00084 0.00284 0.00200 -0.01698 D94 -2.07989 0.00003 -0.00043 0.00262 0.00219 -2.07770 D95 -1.08217 -0.00004 -0.01502 -0.00983 -0.02486 -1.10703 D96 3.14042 -0.00007 -0.01499 -0.00970 -0.02469 3.11573 D97 1.07951 -0.00008 -0.01458 -0.00992 -0.02450 1.05501 Item Value Threshold Converged? Maximum Force 0.000770 0.002500 YES RMS Force 0.000102 0.001667 YES Maximum Displacement 0.042855 0.010000 NO RMS Displacement 0.006754 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211401 0.000000 3 O 1.353563 2.248384 0.000000 4 C 1.517812 2.417285 2.400740 0.000000 5 C 2.601043 3.738850 2.755318 1.532358 0.000000 6 C 3.942052 4.957973 4.281185 2.545566 1.534855 7 C 5.155490 6.269731 5.172046 3.920282 2.555962 8 C 6.481194 7.524084 6.638954 5.114610 3.933144 9 S 7.945128 9.060002 7.871917 6.700528 5.346282 10 C 9.061178 10.093600 9.187889 7.677725 6.509870 11 C 8.581467 9.550487 8.830787 7.158041 6.149343 12 N 9.056646 10.047803 9.201545 7.719598 6.677951 13 C 8.209159 9.198153 8.297369 6.970826 5.960515 14 O 8.668224 9.643822 8.664973 7.555902 6.577640 15 N 6.924049 7.905923 7.095417 5.633720 4.659931 16 C 7.012794 7.975667 7.303600 5.589861 4.624989 17 H 2.105539 2.710574 3.081139 1.098649 2.178635 18 H 2.104984 2.656568 3.143474 1.097587 2.181031 19 H 2.851031 4.024337 2.645174 2.163040 1.096751 20 H 2.848842 3.987726 2.711949 2.163205 1.097061 21 H 4.205627 5.085892 4.736228 2.770352 2.165150 22 H 4.200412 5.106546 4.695195 2.761192 2.161750 23 H 5.262807 6.400059 5.124601 4.188292 2.760782 24 H 5.313251 6.470648 5.144547 4.229448 2.804858 25 H 6.611906 7.574823 6.910215 5.198230 4.191216 26 H 9.314783 10.295089 9.537076 7.894125 6.820103 27 H 10.017553 11.076580 10.068868 8.666185 7.444619 28 H 9.093954 9.981934 9.479413 7.620049 6.770302 29 H 10.039710 11.037959 10.147988 8.717462 7.653543 30 H 6.165301 7.134708 6.315475 4.965083 4.065653 31 H 6.791577 7.640033 7.281706 5.307923 4.613393 32 H 1.872613 2.270147 0.976244 3.221214 3.728300 6 7 8 9 10 6 C 0.000000 7 C 1.537397 0.000000 8 C 2.569435 1.531816 0.000000 9 S 4.212222 2.800650 1.846208 0.000000 10 C 5.136865 4.024539 2.589904 1.831116 0.000000 11 C 4.725877 3.912134 2.551652 2.717569 1.544375 12 N 5.408878 4.545970 3.482403 3.405790 2.509469 13 C 4.882017 4.148731 3.520636 3.785465 3.493037 14 O 5.696555 5.008405 4.609295 4.759716 4.580986 15 N 3.528008 2.979522 2.535414 3.410051 3.462744 16 C 3.204625 2.615669 1.555817 2.720752 2.544106 17 H 2.794408 4.229518 5.267197 6.950136 7.730790 18 H 2.791347 4.227059 5.244193 6.885268 7.766838 19 H 2.167036 2.786078 4.230639 5.471533 6.699189 20 H 2.164289 2.780984 4.202694 5.387705 6.742064 21 H 1.099812 2.166477 2.783344 4.468829 5.242923 22 H 1.100350 2.178819 2.830601 4.577660 5.193521 23 H 2.156712 1.097554 2.148956 2.901599 4.412914 24 H 2.176275 1.096957 2.156595 3.001956 4.289914 25 H 2.770516 2.153752 1.099035 2.411117 2.840515 26 H 5.392622 4.431282 2.939060 2.434974 1.096488 27 H 6.126440 4.921237 3.580837 2.427103 1.093241 28 H 5.281756 4.695003 3.291152 3.635781 2.169618 29 H 6.401658 5.473230 4.379590 3.995490 2.915572 30 H 3.174223 2.903985 2.973211 4.043438 4.380206 31 H 3.139951 3.064952 2.172225 3.640566 3.289381 32 H 5.250180 6.140449 7.613227 8.820032 10.158856 11 12 13 14 15 11 C 0.000000 12 N 1.446850 0.000000 13 C 2.381312 1.379668 0.000000 14 O 3.554358 2.329274 1.218132 0.000000 15 N 2.357690 2.199464 1.382046 2.328976 0.000000 16 C 1.578885 2.360632 2.383805 3.555368 1.446551 17 H 7.001468 7.464708 6.644197 7.163244 5.337957 18 H 7.314656 8.052830 7.459364 8.168658 6.084654 19 H 6.273689 6.569224 5.678387 6.114639 4.489559 20 H 6.624893 7.234584 6.618169 7.271309 5.360414 21 H 4.939406 5.858268 5.543961 6.477233 4.195852 22 H 4.460460 5.016832 4.381978 5.147394 3.005789 23 H 4.641717 5.344450 5.056627 5.895081 3.993268 24 H 4.069517 4.348376 3.698484 4.353316 2.673180 25 H 2.962599 4.172524 4.407774 5.556610 3.411534 26 H 2.182345 3.402232 4.426694 5.564834 4.236017 27 H 2.197482 2.643854 3.777305 4.695479 4.103436 28 H 1.098697 2.106585 3.119007 4.230770 3.103204 29 H 2.182935 1.007418 2.080428 2.631659 3.154652 30 H 3.342836 3.151894 2.078379 2.623708 1.006604 31 H 2.219277 3.102256 3.118824 4.229164 2.105359 32 H 9.799702 10.143587 9.205100 9.518491 8.024906 16 17 18 19 20 16 C 0.000000 17 H 5.429732 0.000000 18 H 5.790817 1.744738 0.000000 19 H 4.780193 2.533154 3.081297 0.000000 20 H 5.190499 3.080229 2.539939 1.752157 0.000000 21 H 3.521590 3.110400 2.563769 3.072546 2.518265 22 H 2.884393 2.556432 3.091635 2.522638 3.068488 23 H 3.533281 4.740402 4.407522 3.080892 2.532850 24 H 2.848943 4.440529 4.774393 2.586795 3.124600 25 H 2.152794 5.410462 5.094315 4.733266 4.368806 26 H 3.055286 7.989215 7.830139 7.169534 6.992918 27 H 3.449373 8.711085 8.806152 7.543330 7.654054 28 H 2.223101 7.388204 7.666304 6.995091 7.292511 29 H 3.344740 8.456505 9.059107 7.507073 8.183854 30 H 2.185725 4.604488 5.546140 3.755822 4.869548 31 H 1.098339 5.036145 5.377231 4.924167 5.277476 32 H 8.270441 3.814448 3.863161 3.583509 3.630226 21 22 23 24 25 21 H 0.000000 22 H 1.755251 0.000000 23 H 2.515875 3.073952 0.000000 24 H 3.078685 2.537597 1.755412 0.000000 25 H 2.530770 3.121525 2.501664 3.058430 0.000000 26 H 5.271437 5.508647 4.717199 4.921591 2.760340 27 H 6.298159 6.169670 5.255072 5.034507 3.910327 28 H 5.330685 4.917187 5.439127 4.980870 3.402059 29 H 6.843797 6.022012 6.208418 5.230292 5.032530 30 H 4.011459 2.545974 3.951512 2.428010 3.851650 31 H 3.237845 2.619734 4.006046 3.490629 2.320802 32 H 5.667597 5.634559 6.056717 6.084592 7.875272 26 27 28 29 30 26 H 0.000000 27 H 1.774877 0.000000 28 H 2.346464 2.733477 0.000000 29 H 3.783908 2.662761 2.611990 0.000000 30 H 5.122405 5.048080 4.039443 4.060119 0.000000 31 H 3.513799 4.247708 2.360492 4.050558 2.595377 32 H 10.508593 11.031949 10.446311 11.083546 7.216082 31 32 31 H 0.000000 32 H 8.234930 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.229525 0.268779 0.098550 2 8 0 6.230420 0.515802 0.734695 3 8 0 5.241182 0.137117 -1.248544 4 6 0 3.851614 0.087015 0.708531 5 6 0 2.720255 -0.327537 -0.238198 6 6 0 1.380784 -0.486524 0.494140 7 6 0 0.239541 -0.906929 -0.446293 8 6 0 -1.097463 -1.126305 0.268380 9 16 0 -2.377391 -1.808193 -0.874116 10 6 0 -3.668766 -1.420724 0.364918 11 6 0 -3.299533 -0.056642 0.987847 12 7 0 -3.789304 1.082874 0.242862 13 6 0 -2.806638 1.904090 -0.270419 14 8 0 -2.960216 2.915350 -0.931941 15 7 0 -1.608802 1.353944 0.145008 16 6 0 -1.734158 0.136703 0.916449 17 1 0 3.612640 1.036098 1.207694 18 1 0 3.972202 -0.642428 1.519746 19 1 0 2.619124 0.415662 -1.038381 20 1 0 2.981624 -1.271162 -0.732971 21 1 0 1.487787 -1.233734 1.294024 22 1 0 1.130986 0.459200 0.998099 23 1 0 0.523064 -1.840535 -0.948905 24 1 0 0.105254 -0.160383 -1.238726 25 1 0 -0.953173 -1.863500 1.070629 26 1 0 -3.692334 -2.198099 1.137847 27 1 0 -4.647073 -1.391186 -0.122134 28 1 0 -3.652474 -0.027359 2.027900 29 1 0 -4.760616 1.263825 0.046144 30 1 0 -0.738764 1.803659 -0.087464 31 1 0 -1.312555 0.265190 1.922476 32 1 0 6.167228 0.280413 -1.522331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9318475 0.1701801 0.1557204 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1219.6301337388 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10130711 A.U. after 11 cycles Convg = 0.3989D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001889036 RMS 0.000168221 Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 9.16D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00081 0.00230 0.00230 0.00233 0.00304 Eigenvalues --- 0.00426 0.00714 0.01564 0.02286 0.02362 Eigenvalues --- 0.02954 0.03377 0.03413 0.03446 0.03608 Eigenvalues --- 0.03715 0.03950 0.03977 0.04088 0.04205 Eigenvalues --- 0.04352 0.04694 0.04725 0.04735 0.04831 Eigenvalues --- 0.05113 0.05191 0.05922 0.05973 0.06185 Eigenvalues --- 0.07250 0.08214 0.08301 0.08316 0.08493 Eigenvalues --- 0.08924 0.10434 0.10681 0.10912 0.12144 Eigenvalues --- 0.12189 0.12324 0.13689 0.14514 0.15935 Eigenvalues --- 0.15981 0.17509 0.17982 0.18646 0.21854 Eigenvalues --- 0.21928 0.22130 0.22291 0.22568 0.24064 Eigenvalues --- 0.24401 0.24723 0.25044 0.25864 0.26490 Eigenvalues --- 0.27150 0.27458 0.27560 0.27801 0.27936 Eigenvalues --- 0.28443 0.34159 0.34308 0.34341 0.34366 Eigenvalues --- 0.34373 0.34376 0.34385 0.34409 0.34420 Eigenvalues --- 0.34454 0.34491 0.34542 0.34621 0.37191 Eigenvalues --- 0.42078 0.50265 0.57451 0.61190 0.64126 Eigenvalues --- 0.70921 0.74711 0.94699 0.98241 1.22046 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.266 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.72264 -0.72264 Cosine: 0.770 > 0.500 Length: 1.370 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00747292 RMS(Int)= 0.00009833 Iteration 2 RMS(Cart)= 0.00009581 RMS(Int)= 0.00005094 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28922 -0.00045 0.00049 0.00015 0.00065 2.28986 R2 2.55786 0.00189 -0.00242 -0.00063 -0.00305 2.55481 R3 2.86825 0.00002 0.00075 0.00082 0.00157 2.86982 R4 1.84483 -0.00005 0.00083 0.00095 0.00178 1.84662 R5 2.89574 -0.00003 -0.00008 -0.00015 -0.00023 2.89551 R6 2.07615 -0.00001 0.00017 0.00016 0.00033 2.07648 R7 2.07414 -0.00002 -0.00014 -0.00013 -0.00027 2.07387 R8 2.90045 0.00003 -0.00009 -0.00001 -0.00010 2.90036 R9 2.07256 -0.00002 0.00001 -0.00001 -0.00000 2.07256 R10 2.07314 -0.00001 0.00012 0.00011 0.00023 2.07338 R11 2.90526 0.00001 -0.00011 -0.00004 -0.00015 2.90511 R12 2.07834 -0.00001 0.00005 0.00002 0.00008 2.07842 R13 2.07936 -0.00002 0.00012 0.00006 0.00018 2.07954 R14 2.89471 -0.00002 -0.00003 0.00006 0.00003 2.89474 R15 2.07408 -0.00003 0.00005 0.00001 0.00007 2.07414 R16 2.07295 -0.00002 -0.00002 0.00001 -0.00001 2.07293 R17 3.48883 0.00002 0.00042 0.00052 0.00094 3.48977 R18 2.94007 -0.00010 0.00026 -0.00050 -0.00024 2.93983 R19 2.07688 0.00001 -0.00006 -0.00006 -0.00012 2.07676 R20 3.46031 -0.00005 0.00045 0.00044 0.00088 3.46119 R21 2.91845 0.00018 -0.00084 0.00007 -0.00077 2.91767 R22 2.07206 -0.00001 -0.00005 -0.00008 -0.00013 2.07193 R23 2.06593 -0.00000 0.00002 -0.00002 0.00000 2.06593 R24 2.73415 -0.00048 0.00121 0.00066 0.00185 2.73600 R25 2.98366 0.00018 -0.00034 -0.00025 -0.00060 2.98306 R26 2.07624 -0.00000 0.00003 -0.00006 -0.00003 2.07621 R27 2.60719 0.00069 -0.00008 0.00084 0.00077 2.60796 R28 1.90374 -0.00015 0.00041 0.00034 0.00075 1.90450 R29 2.30194 -0.00030 0.00010 -0.00021 -0.00010 2.30183 R30 2.61169 0.00033 0.00020 0.00063 0.00085 2.61254 R31 2.73359 -0.00043 0.00082 0.00042 0.00125 2.73484 R32 1.90221 -0.00012 0.00034 0.00030 0.00063 1.90284 R33 2.07556 0.00007 -0.00016 0.00003 -0.00013 2.07543 A1 2.13571 0.00004 0.00071 0.00069 0.00140 2.13710 A2 2.16936 0.00001 -0.00072 -0.00036 -0.00107 2.16828 A3 1.97810 -0.00005 -0.00001 -0.00034 -0.00034 1.97775 A4 1.84731 -0.00007 0.00124 0.00114 0.00238 1.84968 A5 2.04245 0.00007 -0.00031 -0.00033 -0.00064 2.04181 A6 1.85106 -0.00003 -0.00008 -0.00018 -0.00027 1.85079 A7 1.85134 -0.00001 -0.00019 -0.00023 -0.00042 1.85092 A8 1.93244 -0.00002 -0.00016 -0.00009 -0.00025 1.93219 A9 1.93687 -0.00004 0.00080 0.00076 0.00156 1.93843 A10 1.83611 0.00003 -0.00007 0.00008 0.00001 1.83612 A11 1.95796 0.00002 0.00019 0.00021 0.00041 1.95836 A12 1.91295 -0.00001 0.00006 0.00007 0.00013 1.91308 A13 1.91286 -0.00001 0.00005 0.00002 0.00007 1.91294 A14 1.91542 -0.00001 0.00004 -0.00003 0.00001 1.91543 A15 1.91135 -0.00001 -0.00014 -0.00013 -0.00027 1.91108 A16 1.85020 0.00002 -0.00024 -0.00016 -0.00040 1.84980 A17 1.96523 -0.00004 0.00024 0.00011 0.00035 1.96558 A18 1.90974 0.00001 -0.00011 -0.00008 -0.00019 1.90955 A19 1.90458 0.00001 -0.00003 -0.00004 -0.00007 1.90451 A20 1.90851 0.00002 -0.00001 0.00001 -0.00000 1.90850 A21 1.92481 -0.00001 0.00015 0.00008 0.00023 1.92504 A22 1.84722 0.00001 -0.00028 -0.00009 -0.00037 1.84685 A23 1.98415 -0.00001 0.00006 0.00015 0.00021 1.98436 A24 1.89755 0.00001 -0.00012 -0.00005 -0.00017 1.89738 A25 1.92481 -0.00000 0.00008 -0.00004 0.00003 1.92484 A26 1.89368 -0.00000 0.00003 -0.00010 -0.00008 1.89360 A27 1.90461 -0.00001 -0.00019 -0.00008 -0.00028 1.90433 A28 1.85429 0.00001 0.00016 0.00012 0.00028 1.85457 A29 1.94903 0.00002 -0.00046 -0.00034 -0.00080 1.94824 A30 2.02113 -0.00006 -0.00008 0.00004 -0.00005 2.02108 A31 1.89867 -0.00001 0.00047 0.00047 0.00094 1.89961 A32 1.84824 0.00003 0.00010 -0.00038 -0.00027 1.84797 A33 1.87025 -0.00004 0.00003 0.00006 0.00009 1.87034 A34 1.86941 0.00005 -0.00005 0.00015 0.00011 1.86951 A35 1.56283 -0.00000 0.00021 0.00013 0.00032 1.56315 A36 1.86630 0.00001 -0.00013 0.00042 0.00029 1.86659 A37 1.91997 -0.00002 0.00007 -0.00016 -0.00010 1.91987 A38 1.91278 0.00002 -0.00031 -0.00038 -0.00069 1.91209 A39 1.92518 0.00002 0.00005 0.00005 0.00010 1.92528 A40 1.94957 -0.00006 0.00054 0.00007 0.00061 1.95018 A41 1.89017 0.00002 -0.00022 -0.00001 -0.00022 1.88994 A42 1.98999 0.00003 0.00038 0.00069 0.00104 1.99103 A43 1.90388 -0.00010 0.00046 0.00042 0.00088 1.90475 A44 1.90558 0.00001 0.00047 -0.00021 0.00027 1.90585 A45 1.78839 0.00009 -0.00006 0.00007 0.00005 1.78844 A46 1.93658 -0.00007 -0.00060 -0.00048 -0.00109 1.93550 A47 1.93695 0.00003 -0.00070 -0.00049 -0.00120 1.93575 A48 2.00341 -0.00005 -0.00001 -0.00005 -0.00018 2.00324 A49 2.17534 -0.00001 -0.00024 -0.00032 -0.00083 2.17450 A50 2.10268 0.00005 -0.00049 -0.00061 -0.00138 2.10131 A51 2.22230 0.00005 0.00009 0.00014 0.00016 2.22246 A52 1.84268 -0.00018 0.00007 -0.00029 -0.00007 1.84261 A53 2.21802 0.00012 -0.00017 0.00014 -0.00010 2.21792 A54 2.00442 0.00002 -0.00002 0.00009 -0.00008 2.00433 A55 2.09655 0.00001 0.00002 -0.00022 -0.00056 2.09599 A56 2.18219 -0.00003 0.00007 -0.00003 -0.00032 2.18187 A57 1.90198 0.00001 0.00016 0.00003 0.00018 1.90216 A58 2.01031 -0.00010 -0.00077 -0.00121 -0.00200 2.00831 A59 1.89591 -0.00000 0.00034 0.00050 0.00085 1.89676 A60 1.78552 0.00011 0.00010 0.00021 0.00036 1.78588 A61 1.93208 -0.00003 -0.00035 -0.00031 -0.00067 1.93141 A62 1.93561 0.00001 0.00048 0.00074 0.00120 1.93681 D1 -0.00042 -0.00002 0.00030 0.00009 0.00039 -0.00003 D2 3.13364 0.00002 -0.00119 -0.00084 -0.00203 3.13160 D3 -3.06185 0.00008 0.01201 0.01173 0.02374 -3.03811 D4 1.05601 0.00009 0.01251 0.01222 0.02474 1.08075 D5 -0.89045 0.00006 0.01271 0.01231 0.02501 -0.86544 D6 0.08745 0.00003 0.01353 0.01267 0.02620 0.11365 D7 -2.07787 0.00004 0.01403 0.01317 0.02720 -2.05067 D8 2.25885 0.00002 0.01422 0.01325 0.02748 2.28632 D9 3.13628 0.00001 -0.00121 -0.00065 -0.00187 3.13442 D10 -1.01454 0.00000 -0.00099 -0.00050 -0.00149 -1.01602 D11 1.00916 0.00001 -0.00121 -0.00064 -0.00185 1.00731 D12 -1.02348 -0.00000 -0.00170 -0.00123 -0.00293 -1.02641 D13 1.10889 -0.00001 -0.00147 -0.00108 -0.00255 1.10634 D14 3.13259 0.00000 -0.00169 -0.00122 -0.00291 3.12967 D15 1.00878 0.00000 -0.00139 -0.00072 -0.00211 1.00667 D16 3.14114 -0.00001 -0.00116 -0.00057 -0.00173 3.13941 D17 -1.11835 0.00000 -0.00138 -0.00071 -0.00209 -1.12044 D18 -3.13831 -0.00001 -0.00047 0.00006 -0.00041 -3.13872 D19 -1.01212 -0.00001 -0.00039 0.00008 -0.00031 -1.01243 D20 1.00154 0.00002 -0.00080 -0.00009 -0.00089 1.00065 D21 1.01391 -0.00000 -0.00071 -0.00015 -0.00086 1.01305 D22 3.14010 0.00000 -0.00063 -0.00013 -0.00076 3.13934 D23 -1.12942 0.00002 -0.00104 -0.00030 -0.00134 -1.13077 D24 -1.01032 -0.00001 -0.00036 0.00013 -0.00023 -1.01055 D25 1.11587 -0.00001 -0.00029 0.00016 -0.00013 1.11574 D26 3.12953 0.00001 -0.00070 -0.00002 -0.00071 3.12881 D27 3.10201 0.00002 0.00008 -0.00046 -0.00038 3.10163 D28 0.99080 0.00001 0.00009 -0.00039 -0.00030 0.99050 D29 -1.03572 -0.00001 -0.00008 -0.00049 -0.00056 -1.03629 D30 0.97513 0.00001 0.00006 -0.00043 -0.00037 0.97475 D31 -1.13608 0.00001 0.00008 -0.00037 -0.00029 -1.13638 D32 3.12058 -0.00001 -0.00009 -0.00046 -0.00056 3.12002 D33 -1.04922 -0.00000 0.00032 -0.00037 -0.00006 -1.04928 D34 3.12275 -0.00000 0.00033 -0.00031 0.00002 3.12278 D35 1.09623 -0.00003 0.00016 -0.00040 -0.00024 1.09599 D36 -3.03089 -0.00000 0.00138 0.00045 0.00184 -3.02905 D37 1.13525 -0.00002 0.00168 0.00121 0.00288 1.13814 D38 -0.97028 -0.00003 0.00144 0.00062 0.00206 -0.96822 D39 -0.91751 0.00001 0.00128 0.00042 0.00171 -0.91580 D40 -3.03455 -0.00000 0.00158 0.00117 0.00275 -3.03180 D41 1.14310 -0.00002 0.00135 0.00059 0.00194 1.14503 D42 1.09581 0.00002 0.00139 0.00046 0.00185 1.09766 D43 -1.02123 0.00000 0.00168 0.00122 0.00290 -1.01834 D44 -3.12677 -0.00002 0.00145 0.00063 0.00208 -3.12469 D45 -2.90722 -0.00002 0.00159 -0.00008 0.00150 -2.90572 D46 -0.69272 -0.00006 0.00125 -0.00052 0.00072 -0.69199 D47 1.29841 -0.00000 0.00126 -0.00049 0.00076 1.29917 D48 2.68048 0.00005 -0.00231 0.00216 -0.00014 2.68034 D49 0.68650 -0.00004 -0.00209 0.00259 0.00047 0.68697 D50 -1.49632 0.00002 -0.00244 0.00210 -0.00034 -1.49665 D51 0.51025 0.00003 -0.00174 0.00287 0.00114 0.51139 D52 -1.48372 -0.00006 -0.00152 0.00330 0.00175 -1.48197 D53 2.61664 0.00001 -0.00186 0.00281 0.00095 2.61759 D54 -1.48145 0.00003 -0.00180 0.00290 0.00111 -1.48034 D55 2.80776 -0.00006 -0.00158 0.00333 0.00172 2.80948 D56 0.62494 0.00001 -0.00193 0.00285 0.00092 0.62586 D57 0.68758 0.00004 -0.00031 -0.00198 -0.00228 0.68530 D58 -1.40320 0.00001 -0.00033 -0.00220 -0.00252 -1.40572 D59 2.80366 -0.00001 0.00009 -0.00186 -0.00176 2.80189 D60 1.50029 0.00005 -0.00028 0.00459 0.00433 1.50462 D61 -0.48667 -0.00002 -0.00071 0.00383 0.00311 -0.48356 D62 -2.60605 -0.00000 -0.00043 0.00430 0.00388 -2.60217 D63 -2.69547 0.00005 -0.00025 0.00468 0.00444 -2.69103 D64 1.60075 -0.00003 -0.00068 0.00391 0.00322 1.60397 D65 -0.51863 -0.00001 -0.00040 0.00438 0.00399 -0.51464 D66 -0.59231 0.00005 -0.00013 0.00475 0.00463 -0.58768 D67 -2.57928 -0.00003 -0.00056 0.00399 0.00341 -2.57587 D68 1.58453 -0.00001 -0.00028 0.00446 0.00418 1.58871 D69 -2.04047 0.00017 -0.00248 0.00455 0.00207 -2.03840 D70 1.03763 0.00000 -0.01875 -0.01335 -0.03211 1.00552 D71 0.01409 0.00013 -0.00179 0.00544 0.00365 0.01775 D72 3.09219 -0.00004 -0.01806 -0.01246 -0.03052 3.06167 D73 2.08251 0.00019 -0.00292 0.00469 0.00178 2.08429 D74 -1.12257 0.00002 -0.01919 -0.01322 -0.03240 -1.15497 D75 -0.01947 -0.00001 0.00157 -0.00430 -0.00274 -0.02221 D76 2.11644 -0.00007 0.00081 -0.00557 -0.00478 2.11167 D77 -2.10352 -0.00000 0.00126 -0.00475 -0.00349 -2.10701 D78 -2.13430 -0.00006 0.00095 -0.00534 -0.00438 -2.13868 D79 0.00162 -0.00011 0.00019 -0.00661 -0.00642 -0.00480 D80 2.06484 -0.00005 0.00064 -0.00578 -0.00513 2.05971 D81 2.08073 -0.00005 0.00201 -0.00459 -0.00259 2.07814 D82 -2.06654 -0.00010 0.00125 -0.00586 -0.00463 -2.07117 D83 -0.00332 -0.00004 0.00170 -0.00504 -0.00334 -0.00666 D84 3.13695 -0.00015 0.00319 -0.00134 0.00185 3.13880 D85 -0.02446 -0.00009 0.00268 -0.00176 0.00093 -0.02353 D86 0.05597 0.00002 0.01871 0.01574 0.03445 0.09041 D87 -3.10544 0.00007 0.01821 0.01533 0.03352 -3.07192 D88 0.02573 0.00001 -0.00254 -0.00335 -0.00589 0.01984 D89 -3.10745 0.00013 0.01572 0.01550 0.03122 -3.07623 D90 -3.13561 0.00006 -0.00304 -0.00377 -0.00680 3.14077 D91 0.01440 0.00018 0.01522 0.01509 0.03030 0.04470 D92 2.04345 0.00010 0.00132 0.00599 0.00732 2.05076 D93 -0.01698 0.00007 0.00145 0.00641 0.00786 -0.00911 D94 -2.07770 0.00003 0.00158 0.00633 0.00790 -2.06980 D95 -1.10703 -0.00003 -0.01796 -0.01393 -0.03188 -1.13892 D96 3.11573 -0.00006 -0.01784 -0.01350 -0.03134 3.08439 D97 1.05501 -0.00010 -0.01770 -0.01359 -0.03130 1.02371 Item Value Threshold Converged? Maximum Force 0.001889 0.002500 YES RMS Force 0.000168 0.001667 YES Maximum Displacement 0.051052 0.010000 NO RMS Displacement 0.007467 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211743 0.000000 3 O 1.351949 2.248101 0.000000 4 C 1.518644 2.417659 2.399869 0.000000 5 C 2.601134 3.738148 2.755842 1.532236 0.000000 6 C 3.942639 4.957864 4.281177 2.545769 1.534802 7 C 5.155808 6.269135 5.172774 3.920477 2.556149 8 C 6.481777 7.523660 6.639627 5.114936 3.933357 9 S 7.944753 9.058040 7.872819 6.700388 5.345941 10 C 9.063002 10.095244 9.188384 7.679486 6.511005 11 C 8.583719 9.555523 8.827448 7.159652 6.150226 12 N 9.061030 10.057656 9.196804 7.722966 6.681165 13 C 8.214237 9.211139 8.289756 6.974821 5.964059 14 O 8.674493 9.660064 8.655987 7.560635 6.582545 15 N 6.927485 7.916714 7.086447 5.636556 4.660886 16 C 7.015545 7.981480 7.300203 5.591967 4.626318 17 H 2.106181 2.718991 3.069963 1.098825 2.178476 18 H 2.105284 2.648529 3.150876 1.097445 2.181939 19 H 2.851544 4.029069 2.637050 2.163028 1.096751 20 H 2.847965 3.980946 2.722256 2.163243 1.097183 21 H 4.205946 5.081639 4.740977 2.770657 2.164995 22 H 4.201542 5.111046 4.689653 2.761088 2.161724 23 H 5.262383 6.395512 5.130158 4.188404 2.760787 24 H 5.314041 6.473603 5.141274 4.229749 2.805408 25 H 6.612481 7.571661 6.914536 5.198590 4.191656 26 H 9.318838 10.297065 9.542258 7.898212 6.823411 27 H 10.018161 11.077713 10.067153 8.666928 7.444554 28 H 9.094953 9.985523 9.475046 7.620188 6.769700 29 H 10.041399 11.047016 10.137394 8.719096 7.651707 30 H 6.173346 7.149293 6.312856 4.970964 4.075811 31 H 6.795346 7.646797 7.279209 5.310884 4.615490 32 H 1.873506 2.272600 0.977188 3.222607 3.729569 6 7 8 9 10 6 C 0.000000 7 C 1.537316 0.000000 8 C 2.569558 1.531832 0.000000 9 S 4.212089 2.800343 1.846705 0.000000 10 C 5.138352 4.025032 2.591004 1.831583 0.000000 11 C 4.726952 3.911841 2.551454 2.717942 1.543967 12 N 5.412088 4.548581 3.485197 3.410549 2.510781 13 C 4.885705 4.151111 3.523202 3.788800 3.493473 14 O 5.701113 5.012469 4.613021 4.765365 4.582306 15 N 3.529767 2.977441 2.534246 3.407576 3.461140 16 C 3.206294 2.615529 1.555689 2.720798 2.544309 17 H 2.795864 4.230358 5.268823 6.951448 7.734179 18 H 2.792036 4.228257 5.245108 6.885926 7.769385 19 H 2.166997 2.785985 4.230790 5.471278 6.699869 20 H 2.164136 2.781177 4.202734 5.386579 6.742690 21 H 1.099852 2.166435 2.783364 4.468274 5.244811 22 H 1.100443 2.178984 2.831029 4.578680 5.195710 23 H 2.156544 1.097589 2.148938 2.900046 4.412923 24 H 2.176223 1.096949 2.156398 3.002107 4.289452 25 H 2.770637 2.154411 1.098972 2.411594 2.842130 26 H 5.396216 4.433697 2.941641 2.435270 1.096420 27 H 6.127012 4.920606 3.581330 2.426992 1.093242 28 H 5.281185 4.693275 3.289227 3.635270 2.169450 29 H 6.401108 5.467208 4.374702 3.984304 2.905907 30 H 3.183057 2.917402 2.982818 4.056722 4.385799 31 H 3.142465 3.065580 2.172698 3.641263 3.290442 32 H 5.251273 6.141461 7.614431 8.820677 10.159869 11 12 13 14 15 11 C 0.000000 12 N 1.447830 0.000000 13 C 2.382350 1.380074 0.000000 14 O 3.555439 2.329687 1.218078 0.000000 15 N 2.358279 2.200085 1.382496 2.329277 0.000000 16 C 1.578569 2.361165 2.384682 3.556188 1.447214 17 H 7.004781 7.468853 6.648736 7.167623 5.342481 18 H 7.316376 8.056015 7.463150 8.172817 6.087758 19 H 6.274386 6.572381 5.681720 6.119754 4.489608 20 H 6.625238 7.237621 6.621314 7.276213 5.360216 21 H 4.940772 5.861517 5.547819 6.481624 4.198585 22 H 4.462429 5.020496 4.386614 5.152326 3.010142 23 H 4.640989 5.346822 5.058437 5.898934 3.990262 24 H 4.068310 4.350180 3.699708 4.356948 2.668348 25 H 2.961904 4.174266 4.409627 5.559252 3.411196 26 H 2.182007 3.402653 4.427545 5.566042 4.236482 27 H 2.197557 2.644515 3.776093 4.695197 4.100185 28 H 1.098682 2.106661 3.119976 4.231259 3.105017 29 H 2.183716 1.007816 2.080330 2.631953 3.154647 30 H 3.343123 3.152117 2.078738 2.623974 1.006939 31 H 2.218456 3.100269 3.117462 4.226833 2.106733 32 H 9.797938 10.140838 9.199980 9.512274 8.018575 16 17 18 19 20 16 C 0.000000 17 H 5.433300 0.000000 18 H 5.793162 1.744773 0.000000 19 H 4.781039 2.532078 3.081927 0.000000 20 H 5.191467 3.080302 2.541969 1.751991 0.000000 21 H 3.523900 3.112905 2.564717 3.072449 2.517863 22 H 2.886770 2.557608 3.090783 2.523107 3.068463 23 H 3.533011 4.741118 4.409398 3.080325 2.532816 24 H 2.847304 4.440580 4.775504 2.587120 3.125407 25 H 2.152718 5.412296 5.095342 4.733602 4.369479 26 H 3.057188 7.995161 7.835163 7.172224 6.995774 27 H 3.448908 8.713422 8.807959 7.542554 7.653383 28 H 2.221930 7.390427 7.666184 6.994563 7.291393 29 H 3.344692 8.461659 9.061328 7.504329 8.179257 30 H 2.186445 4.606936 5.550648 3.767332 4.881799 31 H 1.098271 5.040452 5.380538 4.925300 5.279745 32 H 8.268890 3.807862 3.870944 3.578430 3.637605 21 22 23 24 25 21 H 0.000000 22 H 1.755113 0.000000 23 H 2.515815 3.074033 0.000000 24 H 3.078667 2.537703 1.755619 0.000000 25 H 2.530813 3.121089 2.503149 3.058713 0.000000 26 H 5.275615 5.512601 4.719324 4.922846 2.763946 27 H 6.299441 6.171170 5.253807 5.032611 3.911848 28 H 5.330267 4.917385 5.437141 4.978563 3.399011 29 H 6.844366 6.025689 6.199352 5.222087 5.028882 30 H 4.018284 2.550297 3.965858 2.443779 3.857955 31 H 3.241952 2.621751 4.007308 3.489126 2.321816 32 H 5.672574 5.631781 6.061029 6.082315 7.879724 26 27 28 29 30 26 H 0.000000 27 H 1.774679 0.000000 28 H 2.345508 2.735365 0.000000 29 H 3.776558 2.648752 2.621228 0.000000 30 H 5.128091 5.052598 4.035036 4.060188 0.000000 31 H 3.517332 4.248222 2.358229 4.053665 2.588178 32 H 10.514070 11.030640 10.443762 11.074861 7.216327 31 32 31 H 0.000000 32 H 8.234660 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.231410 0.266520 0.097938 2 8 0 6.236621 0.487900 0.737362 3 8 0 5.236178 0.169411 -1.250510 4 6 0 3.852920 0.085126 0.708792 5 6 0 2.721198 -0.326293 -0.238672 6 6 0 1.381894 -0.488036 0.493258 7 6 0 0.240194 -0.904783 -0.448116 8 6 0 -1.096494 -1.127309 0.266206 9 16 0 -2.375253 -1.807844 -0.879205 10 6 0 -3.668908 -1.422926 0.358936 11 6 0 -3.299811 -0.061714 0.987190 12 7 0 -3.791550 1.082435 0.248729 13 6 0 -2.809532 1.905384 -0.264106 14 8 0 -2.964178 2.920824 -0.918842 15 7 0 -1.610467 1.351255 0.143914 16 6 0 -1.734989 0.133658 0.916171 17 1 0 3.615158 1.034168 1.208994 18 1 0 3.973852 -0.644918 1.519223 19 1 0 2.619730 0.419324 -1.036558 20 1 0 2.982349 -1.268325 -0.736855 21 1 0 1.489242 -1.238285 1.290301 22 1 0 1.132496 0.455714 1.001303 23 1 0 0.523674 -1.836385 -0.954532 24 1 0 0.105166 -0.154997 -1.237348 25 1 0 -0.952283 -1.866049 1.066959 26 1 0 -3.694917 -2.202960 1.129006 27 1 0 -4.645981 -1.391352 -0.130460 28 1 0 -3.651241 -0.036957 2.027856 29 1 0 -4.761509 1.249868 0.032306 30 1 0 -0.742148 1.815633 -0.066566 31 1 0 -1.314380 0.261771 1.922588 32 1 0 6.162709 0.310594 -1.527105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9315638 0.1700985 0.1556399 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1219.4272575438 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10132655 A.U. after 11 cycles Convg = 0.4008D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002865262 RMS 0.000265938 Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 1.22D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00017 0.00227 0.00230 0.00232 0.00249 Eigenvalues --- 0.00423 0.00715 0.01564 0.02285 0.02364 Eigenvalues --- 0.02848 0.03375 0.03411 0.03444 0.03609 Eigenvalues --- 0.03703 0.03906 0.03977 0.04115 0.04206 Eigenvalues --- 0.04361 0.04689 0.04724 0.04740 0.04877 Eigenvalues --- 0.05113 0.05187 0.05927 0.05973 0.06182 Eigenvalues --- 0.07251 0.08219 0.08314 0.08353 0.08509 Eigenvalues --- 0.08875 0.10509 0.10683 0.10920 0.12148 Eigenvalues --- 0.12193 0.12330 0.13695 0.14529 0.15892 Eigenvalues --- 0.15954 0.17955 0.18109 0.18657 0.21853 Eigenvalues --- 0.21936 0.22129 0.22298 0.22647 0.23982 Eigenvalues --- 0.24398 0.24921 0.25330 0.25903 0.26687 Eigenvalues --- 0.27166 0.27480 0.27579 0.27809 0.27957 Eigenvalues --- 0.28531 0.34165 0.34303 0.34340 0.34366 Eigenvalues --- 0.34375 0.34381 0.34392 0.34414 0.34423 Eigenvalues --- 0.34466 0.34497 0.34544 0.34626 0.37869 Eigenvalues --- 0.42085 0.50649 0.54254 0.61189 0.63614 Eigenvalues --- 0.70986 0.74402 0.94656 0.99042 2.38373 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.502 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.12113 -1.12113 Cosine: 0.502 > 0.500 Length: 2.842 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01675299 RMS(Int)= 0.00049810 Iteration 2 RMS(Cart)= 0.00049923 RMS(Int)= 0.00027136 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00027136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28986 -0.00085 0.00072 0.00058 0.00130 2.29116 R2 2.55481 0.00287 -0.00342 -0.00256 -0.00598 2.54883 R3 2.86982 -0.00029 0.00176 0.00203 0.00379 2.87361 R4 1.84662 -0.00092 0.00200 0.00233 0.00433 1.85094 R5 2.89551 -0.00001 -0.00026 -0.00033 -0.00058 2.89492 R6 2.07648 -0.00003 0.00037 0.00041 0.00078 2.07726 R7 2.07387 -0.00004 -0.00030 -0.00037 -0.00067 2.07320 R8 2.90036 0.00004 -0.00011 -0.00008 -0.00019 2.90017 R9 2.07256 -0.00004 -0.00000 -0.00002 -0.00002 2.07254 R10 2.07338 -0.00004 0.00026 0.00028 0.00054 2.07391 R11 2.90511 0.00001 -0.00017 -0.00019 -0.00036 2.90475 R12 2.07842 -0.00002 0.00009 0.00008 0.00017 2.07858 R13 2.07954 -0.00005 0.00020 0.00019 0.00039 2.07992 R14 2.89474 -0.00008 0.00003 0.00003 0.00006 2.89480 R15 2.07414 -0.00003 0.00007 0.00006 0.00013 2.07428 R16 2.07293 -0.00005 -0.00002 0.00001 -0.00001 2.07293 R17 3.48977 -0.00011 0.00105 0.00122 0.00226 3.49203 R18 2.93983 -0.00010 -0.00027 -0.00109 -0.00134 2.93848 R19 2.07676 0.00005 -0.00013 -0.00014 -0.00027 2.07649 R20 3.46119 -0.00015 0.00099 0.00113 0.00210 3.46329 R21 2.91767 0.00027 -0.00086 -0.00011 -0.00097 2.91670 R22 2.07193 -0.00000 -0.00014 -0.00020 -0.00034 2.07159 R23 2.06593 0.00001 0.00000 -0.00003 -0.00003 2.06590 R24 2.73600 -0.00098 0.00208 0.00195 0.00395 2.73995 R25 2.98306 0.00024 -0.00067 -0.00069 -0.00147 2.98159 R26 2.07621 -0.00002 -0.00003 -0.00015 -0.00018 2.07603 R27 2.60796 0.00048 0.00086 0.00178 0.00271 2.61068 R28 1.90450 -0.00044 0.00084 0.00094 0.00178 1.90628 R29 2.30183 -0.00034 -0.00012 -0.00036 -0.00047 2.30136 R30 2.61254 0.00001 0.00095 0.00141 0.00251 2.61504 R31 2.73484 -0.00090 0.00140 0.00133 0.00276 2.73760 R32 1.90284 -0.00039 0.00071 0.00080 0.00151 1.90435 R33 2.07543 0.00009 -0.00014 0.00001 -0.00014 2.07529 A1 2.13710 -0.00020 0.00157 0.00184 0.00340 2.14050 A2 2.16828 0.00016 -0.00120 -0.00109 -0.00230 2.16598 A3 1.97775 0.00005 -0.00038 -0.00077 -0.00116 1.97659 A4 1.84968 -0.00039 0.00266 0.00276 0.00542 1.85510 A5 2.04181 0.00015 -0.00072 -0.00083 -0.00156 2.04025 A6 1.85079 -0.00004 -0.00030 -0.00035 -0.00065 1.85014 A7 1.85092 0.00001 -0.00047 -0.00059 -0.00105 1.84986 A8 1.93219 -0.00007 -0.00028 -0.00033 -0.00062 1.93156 A9 1.93843 -0.00012 0.00175 0.00191 0.00366 1.94209 A10 1.83612 0.00008 0.00001 0.00020 0.00021 1.83634 A11 1.95836 -0.00001 0.00046 0.00053 0.00099 1.95935 A12 1.91308 -0.00002 0.00015 0.00013 0.00027 1.91336 A13 1.91294 -0.00001 0.00008 0.00004 0.00012 1.91306 A14 1.91543 0.00000 0.00001 -0.00003 -0.00002 1.91541 A15 1.91108 -0.00000 -0.00030 -0.00032 -0.00062 1.91046 A16 1.84980 0.00003 -0.00045 -0.00040 -0.00085 1.84896 A17 1.96558 -0.00010 0.00039 0.00031 0.00070 1.96628 A18 1.90955 0.00003 -0.00021 -0.00017 -0.00038 1.90917 A19 1.90451 0.00003 -0.00007 -0.00012 -0.00019 1.90432 A20 1.90850 0.00004 -0.00000 0.00005 0.00005 1.90855 A21 1.92504 -0.00001 0.00026 0.00014 0.00039 1.92543 A22 1.84685 0.00001 -0.00041 -0.00025 -0.00067 1.84618 A23 1.98436 -0.00006 0.00024 0.00025 0.00049 1.98486 A24 1.89738 0.00003 -0.00019 -0.00002 -0.00021 1.89718 A25 1.92484 0.00002 0.00004 -0.00008 -0.00005 1.92480 A26 1.89360 0.00002 -0.00009 -0.00012 -0.00021 1.89339 A27 1.90433 -0.00002 -0.00031 -0.00032 -0.00064 1.90370 A28 1.85457 0.00001 0.00032 0.00031 0.00062 1.85519 A29 1.94824 0.00008 -0.00089 -0.00091 -0.00179 1.94644 A30 2.02108 -0.00012 -0.00006 0.00007 -0.00003 2.02105 A31 1.89961 -0.00004 0.00105 0.00113 0.00219 1.90180 A32 1.84797 0.00002 -0.00030 -0.00093 -0.00120 1.84677 A33 1.87034 -0.00004 0.00010 0.00029 0.00036 1.87070 A34 1.86951 0.00011 0.00012 0.00037 0.00050 1.87002 A35 1.56315 0.00006 0.00036 0.00031 0.00057 1.56373 A36 1.86659 0.00001 0.00033 0.00083 0.00116 1.86776 A37 1.91987 -0.00001 -0.00011 -0.00035 -0.00049 1.91938 A38 1.91209 0.00006 -0.00077 -0.00090 -0.00166 1.91043 A39 1.92528 0.00002 0.00011 0.00010 0.00023 1.92551 A40 1.95018 -0.00008 0.00068 0.00040 0.00106 1.95124 A41 1.88994 0.00002 -0.00025 -0.00009 -0.00034 1.88961 A42 1.99103 0.00010 0.00117 0.00179 0.00284 1.99388 A43 1.90475 -0.00015 0.00098 0.00106 0.00200 1.90676 A44 1.90585 -0.00001 0.00031 -0.00032 0.00004 1.90589 A45 1.78844 0.00008 0.00005 0.00016 0.00038 1.78882 A46 1.93550 -0.00011 -0.00122 -0.00149 -0.00274 1.93276 A47 1.93575 0.00010 -0.00135 -0.00120 -0.00260 1.93315 A48 2.00324 -0.00011 -0.00020 -0.00039 -0.00126 2.00198 A49 2.17450 -0.00004 -0.00094 -0.00142 -0.00385 2.17066 A50 2.10131 0.00012 -0.00154 -0.00208 -0.00511 2.09620 A51 2.22246 -0.00004 0.00018 0.00014 -0.00006 2.22240 A52 1.84261 -0.00005 -0.00008 -0.00022 0.00046 1.84306 A53 2.21792 0.00009 -0.00012 0.00006 -0.00044 2.21748 A54 2.00433 -0.00002 -0.00009 -0.00017 -0.00112 2.00322 A55 2.09599 0.00007 -0.00063 -0.00117 -0.00371 2.09228 A56 2.18187 -0.00006 -0.00036 -0.00080 -0.00308 2.17879 A57 1.90216 0.00002 0.00020 0.00009 0.00023 1.90239 A58 2.00831 -0.00008 -0.00225 -0.00307 -0.00541 2.00290 A59 1.89676 -0.00002 0.00096 0.00136 0.00236 1.89912 A60 1.78588 0.00010 0.00040 0.00060 0.00122 1.78710 A61 1.93141 0.00001 -0.00075 -0.00080 -0.00160 1.92981 A62 1.93681 -0.00001 0.00135 0.00171 0.00301 1.93981 D1 -0.00003 -0.00003 0.00044 0.00061 0.00106 0.00103 D2 3.13160 0.00003 -0.00228 -0.00266 -0.00495 3.12665 D3 -3.03811 0.00011 0.02662 0.02959 0.05621 -2.98190 D4 1.08075 0.00013 0.02773 0.03089 0.05862 1.13938 D5 -0.86544 0.00006 0.02804 0.03106 0.05910 -0.80634 D6 0.11365 0.00005 0.02938 0.03291 0.06228 0.17593 D7 -2.05067 0.00007 0.03049 0.03421 0.06470 -1.98598 D8 2.28632 -0.00000 0.03080 0.03438 0.06518 2.35150 D9 3.13442 0.00002 -0.00209 -0.00112 -0.00322 3.13120 D10 -1.01602 0.00000 -0.00167 -0.00071 -0.00238 -1.01840 D11 1.00731 0.00003 -0.00207 -0.00110 -0.00317 1.00414 D12 -1.02641 0.00001 -0.00328 -0.00250 -0.00579 -1.03219 D13 1.10634 -0.00000 -0.00286 -0.00209 -0.00495 1.10139 D14 3.12967 0.00002 -0.00326 -0.00248 -0.00574 3.12393 D15 1.00667 -0.00001 -0.00237 -0.00129 -0.00365 1.00301 D16 3.13941 -0.00003 -0.00194 -0.00087 -0.00281 3.13660 D17 -1.12044 -0.00000 -0.00235 -0.00126 -0.00361 -1.12405 D18 -3.13872 -0.00003 -0.00046 -0.00002 -0.00048 -3.13920 D19 -1.01243 -0.00001 -0.00035 0.00013 -0.00021 -1.01264 D20 1.00065 0.00003 -0.00100 -0.00032 -0.00132 0.99933 D21 1.01305 -0.00000 -0.00096 -0.00052 -0.00148 1.01157 D22 3.13934 0.00001 -0.00085 -0.00037 -0.00122 3.13812 D23 -1.13077 0.00006 -0.00150 -0.00083 -0.00233 -1.13310 D24 -1.01055 -0.00004 -0.00026 0.00016 -0.00010 -1.01065 D25 1.11574 -0.00003 -0.00015 0.00031 0.00017 1.11590 D26 3.12881 0.00002 -0.00080 -0.00014 -0.00094 3.12787 D27 3.10163 0.00004 -0.00043 -0.00013 -0.00056 3.10107 D28 0.99050 0.00003 -0.00034 -0.00013 -0.00047 0.99003 D29 -1.03629 -0.00001 -0.00063 -0.00044 -0.00107 -1.03736 D30 0.97475 0.00003 -0.00042 -0.00016 -0.00058 0.97417 D31 -1.13638 0.00002 -0.00033 -0.00016 -0.00049 -1.13687 D32 3.12002 -0.00002 -0.00062 -0.00047 -0.00109 3.11893 D33 -1.04928 0.00000 -0.00006 0.00004 -0.00003 -1.04930 D34 3.12278 -0.00001 0.00002 0.00004 0.00006 3.12284 D35 1.09599 -0.00005 -0.00027 -0.00027 -0.00054 1.09545 D36 -3.02905 -0.00002 0.00206 -0.00150 0.00057 -3.02848 D37 1.13814 -0.00002 0.00323 0.00042 0.00365 1.14178 D38 -0.96822 -0.00005 0.00231 -0.00098 0.00133 -0.96688 D39 -0.91580 -0.00001 0.00192 -0.00145 0.00048 -0.91532 D40 -3.03180 -0.00000 0.00309 0.00048 0.00356 -3.02824 D41 1.14503 -0.00004 0.00217 -0.00092 0.00124 1.14627 D42 1.09766 0.00001 0.00208 -0.00133 0.00077 1.09843 D43 -1.01834 0.00001 0.00325 0.00060 0.00384 -1.01450 D44 -3.12469 -0.00002 0.00233 -0.00080 0.00152 -3.12316 D45 -2.90572 0.00001 0.00168 0.00005 0.00170 -2.90401 D46 -0.69199 -0.00008 0.00081 -0.00111 -0.00035 -0.69234 D47 1.29917 0.00004 0.00085 -0.00099 -0.00017 1.29900 D48 2.68034 0.00007 -0.00016 0.00444 0.00435 2.68469 D49 0.68697 -0.00002 0.00052 0.00543 0.00585 0.69282 D50 -1.49665 0.00007 -0.00038 0.00434 0.00397 -1.49268 D51 0.51139 0.00003 0.00128 0.00630 0.00763 0.51903 D52 -1.48197 -0.00005 0.00196 0.00729 0.00913 -1.47284 D53 2.61759 0.00004 0.00106 0.00620 0.00725 2.62484 D54 -1.48034 0.00002 0.00125 0.00624 0.00755 -1.47279 D55 2.80948 -0.00007 0.00193 0.00723 0.00904 2.81853 D56 0.62586 0.00003 0.00103 0.00613 0.00716 0.63302 D57 0.68530 0.00005 -0.00256 -0.00437 -0.00688 0.67841 D58 -1.40572 0.00003 -0.00283 -0.00478 -0.00758 -1.41330 D59 2.80189 -0.00001 -0.00198 -0.00391 -0.00586 2.79604 D60 1.50462 0.00006 0.00486 0.01035 0.01530 1.51992 D61 -0.48356 0.00000 0.00349 0.00843 0.01188 -0.47168 D62 -2.60217 -0.00002 0.00435 0.00945 0.01380 -2.58837 D63 -2.69103 0.00005 0.00498 0.01048 0.01554 -2.67549 D64 1.60397 -0.00000 0.00361 0.00856 0.01212 1.61609 D65 -0.51464 -0.00002 0.00447 0.00957 0.01404 -0.50060 D66 -0.58768 0.00003 0.00519 0.01070 0.01597 -0.57171 D67 -2.57587 -0.00002 0.00382 0.00878 0.01255 -2.56331 D68 1.58871 -0.00004 0.00468 0.00980 0.01448 1.60318 D69 -2.03840 0.00024 0.00232 0.00954 0.01182 -2.02658 D70 1.00552 0.00003 -0.03600 -0.03633 -0.07232 0.93321 D71 0.01775 0.00016 0.00410 0.01179 0.01585 0.03359 D72 3.06167 -0.00006 -0.03422 -0.03408 -0.06829 2.99338 D73 2.08429 0.00027 0.00199 0.00980 0.01179 2.09608 D74 -1.15497 0.00005 -0.03632 -0.03608 -0.07235 -1.22732 D75 -0.02221 -0.00002 -0.00307 -0.00946 -0.01255 -0.03476 D76 2.11167 -0.00005 -0.00536 -0.01265 -0.01805 2.09361 D77 -2.10701 -0.00001 -0.00391 -0.01070 -0.01462 -2.12163 D78 -2.13868 -0.00011 -0.00491 -0.01213 -0.01700 -2.15568 D79 -0.00480 -0.00014 -0.00720 -0.01532 -0.02250 -0.02730 D80 2.05971 -0.00010 -0.00576 -0.01336 -0.01907 2.04064 D81 2.07814 -0.00007 -0.00290 -0.00993 -0.01284 2.06530 D82 -2.07117 -0.00010 -0.00519 -0.01312 -0.01834 -2.08951 D83 -0.00666 -0.00006 -0.00374 -0.01117 -0.01491 -0.02157 D84 3.13880 -0.00024 0.00207 -0.00196 0.00015 3.13895 D85 -0.02353 -0.00011 0.00104 -0.00275 -0.00169 -0.02522 D86 0.09041 -0.00002 0.03862 0.04178 0.08032 0.17073 D87 -3.07192 0.00010 0.03758 0.04099 0.07848 -2.99343 D88 0.01984 0.00001 -0.00660 -0.00907 -0.01564 0.00420 D89 -3.07623 0.00016 0.03500 0.04000 0.07494 -3.00129 D90 3.14077 0.00013 -0.00763 -0.00986 -0.01746 3.12331 D91 0.04470 0.00028 0.03397 0.03921 0.07312 0.11781 D92 2.05076 0.00013 0.00820 0.01465 0.02286 2.07362 D93 -0.00911 0.00008 0.00881 0.01568 0.02448 0.01536 D94 -2.06980 0.00003 0.00886 0.01551 0.02430 -2.04550 D95 -1.13892 -0.00002 -0.03575 -0.03720 -0.07288 -1.21179 D96 3.08439 -0.00007 -0.03513 -0.03617 -0.07126 3.01313 D97 1.02371 -0.00013 -0.03509 -0.03635 -0.07144 0.95227 Item Value Threshold Converged? Maximum Force 0.002865 0.002500 NO RMS Force 0.000266 0.001667 YES Maximum Displacement 0.117200 0.010000 NO RMS Displacement 0.016731 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.212431 0.000000 3 O 1.348783 2.247958 0.000000 4 C 1.520649 2.418618 2.398096 0.000000 5 C 2.601334 3.735608 2.758549 1.531927 0.000000 6 C 3.944065 4.957066 4.282067 2.546272 1.534702 7 C 5.156463 6.266656 5.175743 3.920881 2.556504 8 C 6.483149 7.521891 6.642206 5.115717 3.933810 9 S 7.944267 9.052797 7.876621 6.700449 5.345417 10 C 9.066910 10.097836 9.190366 7.683161 6.513436 11 C 8.587259 9.564403 8.819712 7.161312 6.151422 12 N 9.073203 10.080774 9.190671 7.731825 6.692299 13 C 8.228978 9.242981 8.276911 6.986446 5.976293 14 O 8.694112 9.701555 8.642232 7.575804 6.599768 15 N 6.936153 7.941997 7.066553 5.644091 4.664009 16 C 7.020054 7.992491 7.291207 5.594972 4.627971 17 H 2.107718 2.739469 3.043031 1.099240 2.178067 18 H 2.105961 2.630124 3.167806 1.097090 2.184028 19 H 2.852218 4.038630 2.618952 2.162947 1.096739 20 H 2.846306 3.964007 2.749302 2.163273 1.097469 21 H 4.206994 5.071497 4.753258 2.771239 2.164694 22 H 4.204156 5.121466 4.676563 2.761194 2.161646 23 H 5.261634 6.383742 5.145480 4.188660 2.760951 24 H 5.315360 6.478957 5.134258 4.230301 2.806367 25 H 6.615403 7.565374 6.926704 5.201046 4.193730 26 H 9.329285 10.302120 9.555883 7.908835 6.831772 27 H 10.018665 11.078430 10.063567 8.667629 7.443771 28 H 9.092523 9.988009 9.461920 7.615310 6.764439 29 H 10.046420 11.066795 10.117879 8.722718 7.650562 30 H 6.195056 7.186527 6.308554 4.988178 4.101584 31 H 6.798667 7.656859 7.268294 5.312398 4.615660 32 H 1.876089 2.278917 0.979477 3.226142 3.733653 6 7 8 9 10 6 C 0.000000 7 C 1.537125 0.000000 8 C 2.569837 1.531864 0.000000 9 S 4.212083 2.799712 1.847901 0.000000 10 C 5.141395 4.026315 2.593380 1.832694 0.000000 11 C 4.727631 3.911842 2.550450 2.719640 1.543452 12 N 5.421097 4.560639 3.494624 3.426243 2.514383 13 C 4.896266 4.161425 3.530410 3.795414 3.491676 14 O 5.714841 5.027478 4.622903 4.776466 4.581611 15 N 3.534132 2.973217 2.530486 3.396688 3.454352 16 C 3.208311 2.614928 1.554979 2.720041 2.545065 17 H 2.798810 4.232111 5.272201 6.953882 7.740909 18 H 2.794254 4.231284 5.247886 6.889028 7.775549 19 H 2.166887 2.785854 4.231082 5.470017 6.701282 20 H 2.163803 2.781329 4.202715 5.385027 6.744196 21 H 1.099940 2.166367 2.783571 4.468674 5.248861 22 H 1.100647 2.179256 2.831846 4.580008 5.199776 23 H 2.156276 1.097660 2.148864 2.898205 4.413486 24 H 2.176019 1.096946 2.155956 3.000699 4.288711 25 H 2.772443 2.155954 1.098829 2.412866 2.844539 26 H 5.405562 4.439635 2.948357 2.435773 1.096240 27 H 6.127397 4.919028 3.581961 2.426694 1.093226 28 H 5.275026 4.687079 3.281528 3.633178 2.168955 29 H 6.400329 5.458924 4.365538 3.964082 2.884049 30 H 3.205058 2.947846 3.002620 4.079624 4.393711 31 H 3.143599 3.064897 2.173777 3.643688 3.295755 32 H 5.254612 6.144872 7.618132 8.823744 10.162960 11 12 13 14 15 11 C 0.000000 12 N 1.449918 0.000000 13 C 2.384365 1.381510 0.000000 14 O 3.557389 2.330739 1.217827 0.000000 15 N 2.359920 2.202666 1.383822 2.330008 0.000000 16 C 1.577792 2.362484 2.386179 3.557414 1.448676 17 H 7.009653 7.477625 6.660325 7.180587 5.353816 18 H 7.318010 8.063586 7.473816 8.185940 6.096376 19 H 6.276521 6.585440 5.695127 6.139445 4.491084 20 H 6.625446 7.249723 6.633477 7.294468 5.360456 21 H 4.940422 5.868195 5.556934 6.493024 4.204563 22 H 4.464458 5.027815 4.397157 5.164394 3.020187 23 H 4.640213 5.359861 5.068485 5.914929 3.983852 24 H 4.068604 4.363963 3.710508 4.374234 2.658940 25 H 2.957320 4.178070 4.413900 5.565561 3.410400 26 H 2.181583 3.403045 4.427885 5.566177 4.237199 27 H 2.197845 2.645102 3.767484 4.687100 4.086930 28 H 1.098587 2.106478 3.124522 4.235087 3.112603 29 H 2.184314 1.008759 2.079455 2.632444 3.153526 30 H 3.342269 3.151542 2.078441 2.623717 1.007738 31 H 2.216543 3.092721 3.111828 4.218718 2.110071 32 H 9.793737 10.139204 9.192711 9.504792 8.004522 16 17 18 19 20 16 C 0.000000 17 H 5.439213 0.000000 18 H 5.797166 1.744964 0.000000 19 H 4.782185 2.529865 3.083333 0.000000 20 H 5.192372 3.080413 2.546158 1.751650 0.000000 21 H 3.526689 3.117714 2.567444 3.072234 2.517179 22 H 2.890026 2.560219 3.090266 2.523837 3.068396 23 H 3.532145 4.742639 4.413625 3.079492 2.532657 24 H 2.844594 4.440761 4.778214 2.587692 3.126610 25 H 2.152376 5.418031 5.100031 4.735305 4.371362 26 H 3.064177 8.009955 7.848710 7.179089 7.002511 27 H 3.446780 8.716646 8.812063 7.539822 7.652020 28 H 2.219276 7.390445 7.659615 6.991855 7.284371 29 H 3.343074 8.471059 9.065172 7.503525 8.173622 30 H 2.186787 4.617024 5.565167 3.796261 4.911478 31 H 1.098198 5.044469 5.383623 4.923820 5.280589 32 H 8.264025 3.791854 3.889037 3.566889 3.657470 21 22 23 24 25 21 H 0.000000 22 H 1.754904 0.000000 23 H 2.515781 3.074226 0.000000 24 H 3.078592 2.537731 1.756082 0.000000 25 H 2.532734 3.122379 2.505298 3.059414 0.000000 26 H 5.286484 5.523328 4.723662 4.926165 2.771923 27 H 6.301989 6.172363 5.252019 5.027773 3.914233 28 H 5.321397 4.913706 5.429476 4.974764 3.384875 29 H 6.843476 6.031383 6.186305 5.212747 5.018923 30 H 4.035308 2.562764 3.998234 2.479573 3.872391 31 H 3.246209 2.621357 4.008102 3.484636 2.325815 32 H 5.685477 5.625040 6.073284 6.077236 7.892227 26 27 28 29 30 26 H 0.000000 27 H 1.774304 0.000000 28 H 2.342053 2.741199 0.000000 29 H 3.757593 2.616526 2.640666 0.000000 30 H 5.139441 5.054998 4.026704 4.058278 0.000000 31 H 3.532076 4.250947 2.353177 4.056169 2.570861 32 H 10.528344 11.027884 10.434774 11.059647 7.218514 31 32 31 H 0.000000 32 H 8.228803 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.236142 0.263034 0.096902 2 8 0 6.250036 0.426067 0.741440 3 8 0 5.226565 0.243935 -1.251711 4 6 0 3.856059 0.083179 0.709598 5 6 0 2.724454 -0.324788 -0.238998 6 6 0 1.384840 -0.490341 0.491301 7 6 0 0.243310 -0.903040 -0.451750 8 6 0 -1.093455 -1.129971 0.261109 9 16 0 -2.369842 -1.806838 -0.891030 10 6 0 -3.668377 -1.427149 0.345260 11 6 0 -3.298123 -0.073605 0.987970 12 7 0 -3.798290 1.082759 0.270394 13 6 0 -2.819473 1.906985 -0.250315 14 8 0 -2.979514 2.930558 -0.890462 15 7 0 -1.615360 1.342781 0.132762 16 6 0 -1.735053 0.127773 0.912564 17 1 0 3.620016 1.033496 1.209108 18 1 0 3.978032 -0.645734 1.520409 19 1 0 2.622816 0.423380 -1.034454 20 1 0 2.985757 -1.264978 -0.741195 21 1 0 1.492421 -1.244159 1.285059 22 1 0 1.135381 0.450947 1.004303 23 1 0 0.527367 -1.832104 -0.962639 24 1 0 0.107401 -0.149187 -1.236941 25 1 0 -0.951047 -1.871340 1.059556 26 1 0 -3.701255 -2.214281 1.107549 27 1 0 -4.642367 -1.388598 -0.149715 28 1 0 -3.642272 -0.062864 2.031205 29 1 0 -4.764259 1.219947 0.014114 30 1 0 -0.753732 1.839013 -0.031208 31 1 0 -1.314012 0.259458 1.918259 32 1 0 6.154151 0.380694 -1.535007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9311463 0.1698642 0.1554146 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1218.9179804706 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10138477 A.U. after 12 cycles Convg = 0.4830D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004762998 RMS 0.000517554 Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.91D-01 DXMaxT set to 8.74D-01 Eigenvalues --- 0.00006 0.00206 0.00230 0.00232 0.00236 Eigenvalues --- 0.00422 0.00713 0.01567 0.02291 0.02386 Eigenvalues --- 0.02711 0.03371 0.03407 0.03438 0.03605 Eigenvalues --- 0.03684 0.03866 0.03977 0.04127 0.04207 Eigenvalues --- 0.04356 0.04687 0.04722 0.04741 0.04890 Eigenvalues --- 0.05112 0.05181 0.05923 0.05976 0.06171 Eigenvalues --- 0.07249 0.08230 0.08323 0.08385 0.08522 Eigenvalues --- 0.08866 0.10582 0.10699 0.10935 0.12156 Eigenvalues --- 0.12199 0.12337 0.13691 0.14496 0.15665 Eigenvalues --- 0.15777 0.17982 0.18391 0.18667 0.21852 Eigenvalues --- 0.21953 0.22127 0.22306 0.22647 0.23899 Eigenvalues --- 0.24384 0.24946 0.25420 0.26074 0.27006 Eigenvalues --- 0.27205 0.27515 0.27661 0.27820 0.27993 Eigenvalues --- 0.28650 0.34168 0.34301 0.34340 0.34366 Eigenvalues --- 0.34373 0.34380 0.34393 0.34416 0.34426 Eigenvalues --- 0.34472 0.34502 0.34550 0.34633 0.39042 Eigenvalues --- 0.42105 0.49177 0.53607 0.61191 0.63421 Eigenvalues --- 0.71036 0.74190 0.94590 0.99220 5.73515 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.469 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04345605 RMS(Int)= 0.00325801 Iteration 2 RMS(Cart)= 0.00337185 RMS(Int)= 0.00156036 Iteration 3 RMS(Cart)= 0.00001394 RMS(Int)= 0.00156032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00156032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29116 -0.00172 0.00000 0.00295 0.00295 2.29411 R2 2.54883 0.00476 0.00000 -0.01341 -0.01341 2.53542 R3 2.87361 -0.00109 0.00000 0.00980 0.00980 2.88341 R4 1.85094 -0.00303 0.00000 0.01130 0.01130 1.86224 R5 2.89492 0.00007 0.00000 -0.00158 -0.00158 2.89335 R6 2.07726 -0.00009 0.00000 0.00201 0.00201 2.07927 R7 2.07320 -0.00008 0.00000 -0.00174 -0.00174 2.07146 R8 2.90017 0.00006 0.00000 -0.00043 -0.00043 2.89973 R9 2.07254 -0.00010 0.00000 -0.00008 -0.00008 2.07246 R10 2.07391 -0.00009 0.00000 0.00138 0.00138 2.07529 R11 2.90475 0.00004 0.00000 -0.00089 -0.00089 2.90385 R12 2.07858 -0.00005 0.00000 0.00041 0.00041 2.07899 R13 2.07992 -0.00012 0.00000 0.00094 0.00094 2.08086 R14 2.89480 -0.00021 0.00000 0.00016 0.00016 2.89496 R15 2.07428 -0.00005 0.00000 0.00031 0.00031 2.07458 R16 2.07293 -0.00012 0.00000 -0.00000 -0.00000 2.07293 R17 3.49203 -0.00044 0.00000 0.00593 0.00584 3.49787 R18 2.93848 -0.00006 0.00000 -0.00404 -0.00396 2.93453 R19 2.07649 0.00014 0.00000 -0.00068 -0.00068 2.07580 R20 3.46329 -0.00039 0.00000 0.00534 0.00527 3.46856 R21 2.91670 0.00044 0.00000 -0.00173 -0.00174 2.91496 R22 2.07159 0.00003 0.00000 -0.00091 -0.00091 2.07068 R23 2.06590 0.00006 0.00000 -0.00010 -0.00010 2.06580 R24 2.73995 -0.00191 0.00000 0.00977 0.00929 2.74924 R25 2.98159 0.00035 0.00000 -0.00393 -0.00465 2.97694 R26 2.07603 -0.00005 0.00000 -0.00054 -0.00054 2.07548 R27 2.61068 -0.00014 0.00000 0.00817 0.00864 2.61932 R28 1.90628 -0.00104 0.00000 0.00467 0.00467 1.91094 R29 2.30136 -0.00037 0.00000 -0.00155 -0.00155 2.29981 R30 2.61504 -0.00077 0.00000 0.00721 0.00805 2.62309 R31 2.73760 -0.00178 0.00000 0.00686 0.00698 2.74459 R32 1.90435 -0.00091 0.00000 0.00400 0.00400 1.90835 R33 2.07529 0.00012 0.00000 -0.00021 -0.00021 2.07508 A1 2.14050 -0.00083 0.00000 0.00874 0.00870 2.14920 A2 2.16598 0.00057 0.00000 -0.00543 -0.00546 2.16051 A3 1.97659 0.00026 0.00000 -0.00353 -0.00356 1.97303 A4 1.85510 -0.00113 0.00000 0.01361 0.01361 1.86871 A5 2.04025 0.00027 0.00000 -0.00413 -0.00413 2.03612 A6 1.85014 -0.00004 0.00000 -0.00174 -0.00175 1.84839 A7 1.84986 0.00009 0.00000 -0.00272 -0.00271 1.84715 A8 1.93156 -0.00017 0.00000 -0.00158 -0.00160 1.92997 A9 1.94209 -0.00031 0.00000 0.00931 0.00931 1.95141 A10 1.83634 0.00018 0.00000 0.00087 0.00086 1.83720 A11 1.95935 -0.00006 0.00000 0.00254 0.00254 1.96189 A12 1.91336 -0.00003 0.00000 0.00068 0.00068 1.91404 A13 1.91306 -0.00001 0.00000 0.00024 0.00024 1.91330 A14 1.91541 0.00003 0.00000 -0.00011 -0.00012 1.91529 A15 1.91046 0.00002 0.00000 -0.00159 -0.00159 1.90886 A16 1.84896 0.00006 0.00000 -0.00202 -0.00202 1.84693 A17 1.96628 -0.00022 0.00000 0.00167 0.00167 1.96795 A18 1.90917 0.00008 0.00000 -0.00091 -0.00091 1.90826 A19 1.90432 0.00006 0.00000 -0.00057 -0.00057 1.90375 A20 1.90855 0.00009 0.00000 0.00016 0.00017 1.90872 A21 1.92543 -0.00001 0.00000 0.00093 0.00093 1.92636 A22 1.84618 0.00001 0.00000 -0.00151 -0.00151 1.84467 A23 1.98486 -0.00014 0.00000 0.00127 0.00127 1.98612 A24 1.89718 0.00004 0.00000 -0.00046 -0.00046 1.89672 A25 1.92480 0.00006 0.00000 -0.00019 -0.00019 1.92461 A26 1.89339 0.00008 0.00000 -0.00060 -0.00060 1.89280 A27 1.90370 -0.00006 0.00000 -0.00162 -0.00162 1.90208 A28 1.85519 0.00002 0.00000 0.00163 0.00163 1.85683 A29 1.94644 0.00020 0.00000 -0.00448 -0.00440 1.94204 A30 2.02105 -0.00025 0.00000 0.00007 -0.00013 2.02092 A31 1.90180 -0.00011 0.00000 0.00557 0.00561 1.90742 A32 1.84677 -0.00002 0.00000 -0.00356 -0.00344 1.84332 A33 1.87070 -0.00005 0.00000 0.00088 0.00076 1.87146 A34 1.87002 0.00024 0.00000 0.00158 0.00164 1.87165 A35 1.56373 0.00021 0.00000 0.00129 0.00077 1.56450 A36 1.86776 -0.00003 0.00000 0.00324 0.00323 1.87099 A37 1.91938 0.00002 0.00000 -0.00151 -0.00159 1.91780 A38 1.91043 0.00013 0.00000 -0.00412 -0.00405 1.90638 A39 1.92551 -0.00001 0.00000 0.00053 0.00063 1.92614 A40 1.95124 -0.00011 0.00000 0.00248 0.00238 1.95363 A41 1.88961 0.00001 0.00000 -0.00070 -0.00071 1.88889 A42 1.99388 0.00024 0.00000 0.00773 0.00711 2.00099 A43 1.90676 -0.00024 0.00000 0.00496 0.00471 1.91147 A44 1.90589 -0.00006 0.00000 -0.00054 -0.00027 1.90562 A45 1.78882 0.00001 0.00000 0.00119 0.00202 1.79084 A46 1.93276 -0.00019 0.00000 -0.00721 -0.00732 1.92544 A47 1.93315 0.00025 0.00000 -0.00627 -0.00646 1.92669 A48 2.00198 -0.00020 0.00000 -0.00433 -0.00822 1.99377 A49 2.17066 -0.00012 0.00000 -0.01357 -0.02217 2.14848 A50 2.09620 0.00027 0.00000 -0.01671 -0.02528 2.07092 A51 2.22240 -0.00024 0.00000 -0.00059 -0.00270 2.21970 A52 1.84306 0.00024 0.00000 0.00187 0.00611 1.84917 A53 2.21748 0.00001 0.00000 -0.00137 -0.00351 2.21397 A54 2.00322 -0.00008 0.00000 -0.00415 -0.00904 1.99417 A55 2.09228 0.00020 0.00000 -0.01418 -0.02515 2.06713 A56 2.17879 -0.00015 0.00000 -0.01242 -0.02331 2.15548 A57 1.90239 0.00004 0.00000 0.00046 0.00009 1.90248 A58 2.00290 0.00001 0.00000 -0.01444 -0.01488 1.98802 A59 1.89912 -0.00008 0.00000 0.00613 0.00638 1.90550 A60 1.78710 0.00002 0.00000 0.00351 0.00460 1.79170 A61 1.92981 0.00009 0.00000 -0.00400 -0.00422 1.92559 A62 1.93981 -0.00007 0.00000 0.00785 0.00757 1.94739 D1 0.00103 -0.00007 0.00000 0.00238 0.00243 0.00346 D2 3.12665 0.00006 0.00000 -0.01238 -0.01243 3.11422 D3 -2.98190 0.00020 0.00000 0.14585 0.14587 -2.83603 D4 1.13938 0.00027 0.00000 0.15216 0.15217 1.29155 D5 -0.80634 0.00005 0.00000 0.15306 0.15308 -0.65326 D6 0.17593 0.00007 0.00000 0.16071 0.16070 0.33663 D7 -1.98598 0.00015 0.00000 0.16702 0.16699 -1.81898 D8 2.35150 -0.00007 0.00000 0.16792 0.16790 2.51940 D9 3.13120 0.00003 0.00000 -0.00704 -0.00705 3.12415 D10 -1.01840 0.00001 0.00000 -0.00498 -0.00498 -1.02338 D11 1.00414 0.00006 0.00000 -0.00689 -0.00690 0.99724 D12 -1.03219 0.00004 0.00000 -0.01380 -0.01380 -1.04599 D13 1.10139 0.00001 0.00000 -0.01173 -0.01173 1.08966 D14 3.12393 0.00006 0.00000 -0.01365 -0.01365 3.11028 D15 1.00301 -0.00004 0.00000 -0.00796 -0.00796 0.99506 D16 3.13660 -0.00007 0.00000 -0.00590 -0.00589 3.13071 D17 -1.12405 -0.00002 0.00000 -0.00781 -0.00781 -1.13186 D18 -3.13920 -0.00005 0.00000 -0.00018 -0.00018 -3.13937 D19 -1.01264 -0.00003 0.00000 0.00052 0.00052 -1.01213 D20 0.99933 0.00007 0.00000 -0.00210 -0.00210 0.99723 D21 1.01157 0.00001 0.00000 -0.00270 -0.00270 1.00887 D22 3.13812 0.00003 0.00000 -0.00200 -0.00201 3.13612 D23 -1.13310 0.00013 0.00000 -0.00462 -0.00462 -1.13771 D24 -1.01065 -0.00009 0.00000 0.00071 0.00071 -1.00994 D25 1.11590 -0.00007 0.00000 0.00141 0.00140 1.11731 D26 3.12787 0.00003 0.00000 -0.00121 -0.00121 3.12666 D27 3.10107 0.00010 0.00000 -0.00078 -0.00078 3.10030 D28 0.99003 0.00006 0.00000 -0.00052 -0.00052 0.98951 D29 -1.03736 -0.00003 0.00000 -0.00212 -0.00212 -1.03947 D30 0.97417 0.00008 0.00000 -0.00086 -0.00086 0.97331 D31 -1.13687 0.00004 0.00000 -0.00061 -0.00061 -1.13748 D32 3.11893 -0.00005 0.00000 -0.00220 -0.00220 3.11672 D33 -1.04930 0.00001 0.00000 0.00034 0.00034 -1.04897 D34 3.12284 -0.00002 0.00000 0.00059 0.00059 3.12343 D35 1.09545 -0.00011 0.00000 -0.00100 -0.00100 1.09445 D36 -3.02848 -0.00005 0.00000 0.00098 0.00105 -3.02743 D37 1.14178 -0.00001 0.00000 0.00929 0.00925 1.15104 D38 -0.96688 -0.00007 0.00000 0.00289 0.00286 -0.96402 D39 -0.91532 -0.00003 0.00000 0.00080 0.00087 -0.91445 D40 -3.02824 0.00001 0.00000 0.00911 0.00907 -3.01917 D41 1.14627 -0.00005 0.00000 0.00271 0.00268 1.14896 D42 1.09843 0.00000 0.00000 0.00154 0.00162 1.10004 D43 -1.01450 0.00005 0.00000 0.00986 0.00982 -1.00467 D44 -3.12316 -0.00001 0.00000 0.00346 0.00343 -3.11973 D45 -2.90401 0.00008 0.00000 0.00287 0.00270 -2.90131 D46 -0.69234 -0.00011 0.00000 -0.00245 -0.00268 -0.69502 D47 1.29900 0.00014 0.00000 -0.00191 -0.00208 1.29692 D48 2.68469 0.00011 0.00000 0.01463 0.01497 2.69967 D49 0.69282 0.00005 0.00000 0.01837 0.01782 0.71064 D50 -1.49268 0.00020 0.00000 0.01373 0.01374 -1.47895 D51 0.51903 0.00003 0.00000 0.02315 0.02340 0.54243 D52 -1.47284 -0.00003 0.00000 0.02689 0.02625 -1.44660 D53 2.62484 0.00012 0.00000 0.02225 0.02217 2.64700 D54 -1.47279 -0.00001 0.00000 0.02309 0.02341 -1.44937 D55 2.81853 -0.00007 0.00000 0.02683 0.02626 2.84478 D56 0.63302 0.00007 0.00000 0.02219 0.02217 0.65520 D57 0.67841 0.00007 0.00000 -0.01860 -0.01837 0.66004 D58 -1.41330 0.00009 0.00000 -0.02031 -0.02016 -1.43346 D59 2.79604 -0.00001 0.00000 -0.01603 -0.01589 2.78015 D60 1.51992 0.00006 0.00000 0.04280 0.04322 1.56313 D61 -0.47168 0.00006 0.00000 0.03359 0.03338 -0.43830 D62 -2.58837 -0.00006 0.00000 0.03854 0.03856 -2.54981 D63 -2.67549 0.00006 0.00000 0.04322 0.04360 -2.63189 D64 1.61609 0.00006 0.00000 0.03401 0.03377 1.64986 D65 -0.50060 -0.00006 0.00000 0.03896 0.03895 -0.46165 D66 -0.57171 -0.00002 0.00000 0.04434 0.04472 -0.52699 D67 -2.56331 -0.00002 0.00000 0.03513 0.03489 -2.52842 D68 1.60318 -0.00013 0.00000 0.04008 0.04007 1.64325 D69 -2.02658 0.00035 0.00000 0.03594 0.03540 -1.99118 D70 0.93321 0.00007 0.00000 -0.18290 -0.18249 0.75072 D71 0.03359 0.00019 0.00000 0.04644 0.04591 0.07951 D72 2.99338 -0.00010 0.00000 -0.17239 -0.17198 2.82140 D73 2.09608 0.00039 0.00000 0.03654 0.03622 2.13230 D74 -1.22732 0.00011 0.00000 -0.18229 -0.18167 -1.40899 D75 -0.03476 -0.00005 0.00000 -0.03653 -0.03662 -0.07138 D76 2.09361 -0.00001 0.00000 -0.05113 -0.05132 2.04230 D77 -2.12163 -0.00003 0.00000 -0.04192 -0.04194 -2.16357 D78 -2.15568 -0.00022 0.00000 -0.04850 -0.04828 -2.20395 D79 -0.02730 -0.00018 0.00000 -0.06311 -0.06298 -0.09028 D80 2.04064 -0.00020 0.00000 -0.05389 -0.05360 1.98704 D81 2.06530 -0.00012 0.00000 -0.03793 -0.03798 2.02732 D82 -2.08951 -0.00008 0.00000 -0.05253 -0.05268 -2.14219 D83 -0.02157 -0.00011 0.00000 -0.04332 -0.04330 -0.06487 D84 3.13895 -0.00041 0.00000 -0.00362 -0.00329 3.13566 D85 -0.02522 -0.00014 0.00000 -0.00800 -0.00767 -0.03288 D86 0.17073 -0.00009 0.00000 0.20479 0.20395 0.37468 D87 -2.99343 0.00018 0.00000 0.20040 0.19957 -2.79386 D88 0.00420 -0.00000 0.00000 -0.04046 -0.04003 -0.03583 D89 -3.00129 0.00022 0.00000 0.19428 0.19338 -2.80791 D90 3.12331 0.00026 0.00000 -0.04481 -0.04438 3.07893 D91 0.11781 0.00048 0.00000 0.18992 0.18903 0.30685 D92 2.07362 0.00018 0.00000 0.06222 0.06173 2.13536 D93 0.01536 0.00011 0.00000 0.06654 0.06601 0.08138 D94 -2.04550 0.00002 0.00000 0.06568 0.06488 -1.98062 D95 -1.21179 -0.00002 0.00000 -0.18595 -0.18515 -1.39694 D96 3.01313 -0.00009 0.00000 -0.18163 -0.18087 2.83227 D97 0.95227 -0.00018 0.00000 -0.18249 -0.18200 0.77027 Item Value Threshold Converged? Maximum Force 0.004763 0.002500 NO RMS Force 0.000518 0.001667 YES Maximum Displacement 0.296294 0.010000 NO RMS Displacement 0.043446 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213991 0.000000 3 O 1.341686 2.248284 0.000000 4 C 1.525835 2.421204 2.393981 0.000000 5 C 2.601725 3.723421 2.775724 1.531092 0.000000 6 C 3.947656 4.950862 4.290934 2.547555 1.534473 7 C 5.157927 6.253489 5.193959 3.921845 2.557345 8 C 6.486565 7.511753 6.657177 5.117728 3.934956 9 S 7.943037 9.031856 7.897925 6.700729 5.344263 10 C 9.075891 10.097616 9.203287 7.691600 6.518881 11 C 8.595129 9.581093 8.806409 7.164489 6.153662 12 N 9.107665 10.137979 9.187097 7.757561 6.724459 13 C 8.269132 9.321848 8.255154 7.018724 6.009307 14 O 8.747486 9.805902 8.618993 7.617836 6.645535 15 N 6.959679 8.003389 7.024337 5.665877 4.672980 16 C 7.031048 8.016294 7.273756 5.602629 4.631725 17 H 2.111636 2.794932 2.969943 1.100304 2.176977 18 H 2.107722 2.586606 3.205563 1.096168 2.189245 19 H 2.853312 4.055303 2.587732 2.162680 1.096696 20 H 2.842303 3.912961 2.831034 2.163258 1.098197 21 H 4.209696 5.042877 4.788031 2.772308 2.163984 22 H 4.210849 5.145991 4.646733 2.761975 2.161393 23 H 5.259761 6.345541 5.197414 4.189141 2.761623 24 H 5.318109 6.484584 5.128763 4.231661 2.808385 25 H 6.623311 7.545322 6.964352 5.207551 4.199398 26 H 9.354502 10.308350 9.596671 7.934553 6.851874 27 H 10.018988 11.073045 10.063098 8.668465 7.441111 28 H 9.082212 9.986128 9.430720 7.598824 6.747338 29 H 10.051779 11.102649 10.072493 8.724296 7.641134 30 H 6.262537 7.291502 6.313701 5.044159 4.175436 31 H 6.804186 7.678401 7.239603 5.313800 4.613281 32 H 1.883463 2.295830 0.985456 3.235491 3.751820 6 7 8 9 10 6 C 0.000000 7 C 1.536654 0.000000 8 C 2.570576 1.531949 0.000000 9 S 4.212245 2.798292 1.850994 0.000000 10 C 5.148221 4.029110 2.598530 1.835482 0.000000 11 C 4.728170 3.911692 2.546827 2.724488 1.542531 12 N 5.446631 4.595552 3.520130 3.469043 2.523439 13 C 4.923793 4.187865 3.545739 3.808059 3.481777 14 O 5.750260 5.064959 4.644117 4.798773 4.573508 15 N 3.546720 2.962068 2.519663 3.364855 3.434618 16 C 3.213226 2.613118 1.552886 2.717537 2.546547 17 H 2.805909 4.236572 5.280529 6.960061 7.756913 18 H 2.800510 4.239038 5.255565 6.897302 7.790674 19 H 2.166567 2.785846 4.231851 5.467214 6.704582 20 H 2.162972 2.781190 4.202516 5.381004 6.747045 21 H 1.100156 2.166235 2.784437 4.470169 5.258024 22 H 1.101144 2.179890 2.833701 4.583207 5.209090 23 H 2.155643 1.097822 2.148615 2.893858 4.414238 24 H 2.175468 1.096945 2.154839 2.997170 4.287176 25 H 2.777328 2.159896 1.098468 2.416015 2.848525 26 H 5.428222 4.453816 2.964804 2.436728 1.095759 27 H 6.127396 4.914667 3.582564 2.426024 1.093176 28 H 5.255250 4.668517 3.258520 3.626752 2.167737 29 H 6.390430 5.432468 4.334562 3.909242 2.823252 30 H 3.266593 3.023684 3.045558 4.126082 4.401013 31 H 3.144199 3.061514 2.176587 3.650370 3.310362 32 H 5.268533 6.162627 7.634939 8.842105 10.177815 11 12 13 14 15 11 C 0.000000 12 N 1.454834 0.000000 13 C 2.386045 1.386084 0.000000 14 O 3.558674 2.332624 1.217007 0.000000 15 N 2.365100 2.214812 1.388081 2.331127 0.000000 16 C 1.575331 2.366154 2.385933 3.555987 1.452372 17 H 7.020862 7.502999 6.693381 7.218452 5.386235 18 H 7.321535 8.085681 7.503664 8.222675 6.122215 19 H 6.281760 6.623818 5.732081 6.192422 4.495200 20 H 6.624985 7.284216 6.665415 7.341685 5.360884 21 H 4.937626 5.886144 5.579682 6.521538 4.221520 22 H 4.468235 5.048278 4.424884 5.196063 3.048420 23 H 4.637901 5.397358 5.094004 5.954686 3.966353 24 H 4.070735 4.405923 3.740283 4.419186 2.634251 25 H 2.942682 4.186394 4.420679 5.576925 3.407888 26 H 2.180871 3.402732 4.423836 5.560669 4.237785 27 H 2.198687 2.645795 3.738920 4.658381 4.048916 28 H 1.098299 2.105357 3.135203 4.244317 3.134822 29 H 2.178509 1.011229 2.070772 2.630549 3.141509 30 H 3.329139 3.140533 2.069209 2.615770 1.009854 31 H 2.211187 3.070964 3.092227 4.192187 2.118534 32 H 9.788310 10.145830 9.183519 9.495858 7.975148 16 17 18 19 20 16 C 0.000000 17 H 5.454059 0.000000 18 H 5.808626 1.745652 0.000000 19 H 4.784229 2.524487 3.086788 0.000000 20 H 5.194061 3.080583 2.556135 1.750859 0.000000 21 H 3.534045 3.128582 2.574635 3.071679 2.515876 22 H 2.897947 2.567046 3.090794 2.525067 3.068182 23 H 3.529575 4.746385 4.423655 3.078493 2.532019 24 H 2.837451 4.441792 4.785154 2.589102 3.128407 25 H 2.151530 5.432216 5.112834 4.740010 4.376624 26 H 3.082849 8.046082 7.882282 7.195792 7.018086 27 H 3.439814 8.723553 8.821860 7.532657 7.647820 28 H 2.212152 7.386609 7.639033 6.982310 7.262324 29 H 3.328678 8.486958 9.067122 7.496602 8.153078 30 H 2.179043 4.657813 5.613638 3.878835 4.992349 31 H 1.098087 5.051268 5.391192 4.916186 5.280504 32 H 8.255855 3.747334 3.931290 3.547966 3.719338 21 22 23 24 25 21 H 0.000000 22 H 1.754470 0.000000 23 H 2.515541 3.074689 0.000000 24 H 3.078406 2.537821 1.757284 0.000000 25 H 2.538289 3.125755 2.510528 3.061206 0.000000 26 H 5.312811 5.549818 4.733033 4.934426 2.790236 27 H 6.307317 6.173967 5.247315 5.015842 3.918268 28 H 5.293323 4.900737 5.406463 4.964594 3.342526 29 H 6.831804 6.036810 6.148678 5.186623 4.983595 30 H 4.082808 2.603701 4.078355 2.569087 3.902904 31 H 3.256249 2.617097 4.008933 3.470931 2.337609 32 H 5.721776 5.610355 6.116216 6.074333 7.930399 26 27 28 29 30 26 H 0.000000 27 H 1.773416 0.000000 28 H 2.333002 2.756984 0.000000 29 H 3.702979 2.531693 2.683652 0.000000 30 H 5.157128 5.046368 3.996865 4.037313 0.000000 31 H 3.572965 4.257593 2.340431 4.050638 2.518501 32 H 10.570205 11.028596 10.413138 11.023518 7.239045 31 32 31 H 0.000000 32 H 8.212222 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.248532 0.255593 0.093934 2 8 0 6.278492 0.265240 0.736477 3 8 0 5.211159 0.438394 -1.234715 4 6 0 3.864610 0.078722 0.711714 5 6 0 2.733341 -0.320070 -0.239832 6 6 0 1.392732 -0.494792 0.486011 7 6 0 0.252070 -0.898211 -0.461326 8 6 0 -1.085361 -1.135028 0.247239 9 16 0 -2.355570 -1.803009 -0.921756 10 6 0 -3.665514 -1.436913 0.310727 11 6 0 -3.292112 -0.103737 0.990886 12 7 0 -3.818454 1.081797 0.332089 13 6 0 -2.848230 1.906419 -0.215536 14 8 0 -3.023982 2.947898 -0.820133 15 7 0 -1.629170 1.320645 0.096763 16 6 0 -1.734728 0.115344 0.900189 17 1 0 3.632826 1.031898 1.210113 18 1 0 3.989766 -0.648032 1.522732 19 1 0 2.631616 0.434602 -1.029050 20 1 0 2.994830 -1.255625 -0.752078 21 1 0 1.500736 -1.256851 1.272104 22 1 0 1.142791 0.440661 1.010393 23 1 0 0.537599 -1.821503 -0.982110 24 1 0 0.114560 -0.135086 -1.237226 25 1 0 -0.948339 -1.882399 1.040520 26 1 0 -3.715244 -2.242292 1.052063 27 1 0 -4.631827 -1.379608 -0.197200 28 1 0 -3.614171 -0.131462 2.040538 29 1 0 -4.763347 1.142655 -0.022956 30 1 0 -0.796665 1.890628 0.053648 31 1 0 -1.310813 0.259921 1.902780 32 1 0 6.140780 0.567330 -1.535221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9311689 0.1692400 0.1547666 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1217.6826867148 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10141949 A.U. after 13 cycles Convg = 0.6279D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009093896 RMS 0.001128283 Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.02D-01 RLast= 7.53D-01 DXMaxT set to 8.74D-01 Eigenvalues --- 0.00068 0.00202 0.00230 0.00232 0.00235 Eigenvalues --- 0.00421 0.00708 0.01584 0.02307 0.02499 Eigenvalues --- 0.02800 0.03363 0.03400 0.03424 0.03615 Eigenvalues --- 0.03690 0.03865 0.03977 0.04122 0.04205 Eigenvalues --- 0.04360 0.04687 0.04717 0.04739 0.04892 Eigenvalues --- 0.05076 0.05172 0.05909 0.05996 0.06154 Eigenvalues --- 0.07247 0.08256 0.08342 0.08396 0.08530 Eigenvalues --- 0.08936 0.10583 0.10736 0.10968 0.12177 Eigenvalues --- 0.12213 0.12342 0.13661 0.14234 0.14625 Eigenvalues --- 0.14763 0.18035 0.18437 0.18679 0.21851 Eigenvalues --- 0.21951 0.22139 0.22272 0.22650 0.23905 Eigenvalues --- 0.24387 0.24947 0.25426 0.26102 0.27037 Eigenvalues --- 0.27209 0.27520 0.27683 0.27821 0.27999 Eigenvalues --- 0.28663 0.34169 0.34302 0.34340 0.34366 Eigenvalues --- 0.34375 0.34381 0.34393 0.34416 0.34427 Eigenvalues --- 0.34474 0.34502 0.34553 0.34634 0.39274 Eigenvalues --- 0.42234 0.48708 0.53661 0.61193 0.63462 Eigenvalues --- 0.71105 0.74463 0.94580 0.99214 5.45948 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.047 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01755664 RMS(Int)= 0.00054140 Iteration 2 RMS(Cart)= 0.00056403 RMS(Int)= 0.00025105 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00025105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29411 -0.00379 0.00000 -0.00159 -0.00159 2.29252 R2 2.53542 0.00909 0.00000 0.00695 0.00695 2.54237 R3 2.88341 -0.00334 0.00000 -0.00425 -0.00425 2.87916 R4 1.86224 -0.00837 0.00000 -0.00455 -0.00455 1.85770 R5 2.89335 0.00032 0.00000 0.00067 0.00067 2.89401 R6 2.07927 -0.00029 0.00000 -0.00090 -0.00090 2.07838 R7 2.07146 -0.00013 0.00000 0.00073 0.00073 2.07219 R8 2.89973 0.00008 0.00000 0.00016 0.00016 2.89990 R9 2.07246 -0.00019 0.00000 0.00009 0.00009 2.07254 R10 2.07529 -0.00023 0.00000 -0.00057 -0.00057 2.07472 R11 2.90385 0.00009 0.00000 0.00040 0.00040 2.90426 R12 2.07899 -0.00012 0.00000 -0.00019 -0.00019 2.07880 R13 2.08086 -0.00035 0.00000 -0.00049 -0.00049 2.08037 R14 2.89496 -0.00050 0.00000 0.00001 0.00001 2.89498 R15 2.07458 -0.00009 0.00000 -0.00015 -0.00015 2.07443 R16 2.07293 -0.00030 0.00000 0.00001 0.00001 2.07294 R17 3.49787 -0.00125 0.00000 -0.00225 -0.00227 3.49560 R18 2.93453 0.00007 0.00000 0.00089 0.00090 2.93543 R19 2.07580 0.00034 0.00000 0.00027 0.00027 2.07607 R20 3.46856 -0.00099 0.00000 -0.00200 -0.00202 3.46654 R21 2.91496 0.00078 0.00000 0.00141 0.00141 2.91637 R22 2.07068 0.00011 0.00000 0.00031 0.00031 2.07100 R23 2.06580 0.00019 0.00000 0.00005 0.00005 2.06585 R24 2.74924 -0.00316 0.00000 -0.00293 -0.00300 2.74624 R25 2.97694 0.00068 0.00000 0.00210 0.00201 2.97896 R26 2.07548 -0.00019 0.00000 0.00004 0.00004 2.07552 R27 2.61932 -0.00112 0.00000 -0.00213 -0.00207 2.61725 R28 1.91094 -0.00200 0.00000 -0.00144 -0.00144 1.90951 R29 2.29981 -0.00058 0.00000 0.00018 0.00018 2.29999 R30 2.62309 -0.00199 0.00000 -0.00230 -0.00219 2.62091 R31 2.74459 -0.00288 0.00000 -0.00195 -0.00193 2.74265 R32 1.90835 -0.00158 0.00000 -0.00104 -0.00104 1.90730 R33 2.07508 0.00007 0.00000 0.00008 0.00008 2.07517 A1 2.14920 -0.00239 0.00000 -0.00373 -0.00374 2.14546 A2 2.16051 0.00189 0.00000 0.00343 0.00342 2.16393 A3 1.97303 0.00051 0.00000 0.00052 0.00051 1.97354 A4 1.86871 -0.00297 0.00000 -0.00606 -0.00606 1.86265 A5 2.03612 0.00021 0.00000 0.00059 0.00059 2.03671 A6 1.84839 0.00011 0.00000 0.00104 0.00104 1.84943 A7 1.84715 0.00043 0.00000 0.00123 0.00123 1.84838 A8 1.92997 -0.00038 0.00000 0.00060 0.00060 1.93057 A9 1.95141 -0.00076 0.00000 -0.00396 -0.00396 1.94745 A10 1.83720 0.00047 0.00000 0.00077 0.00077 1.83797 A11 1.96189 -0.00021 0.00000 -0.00109 -0.00109 1.96080 A12 1.91404 -0.00010 0.00000 -0.00050 -0.00050 1.91354 A13 1.91330 -0.00002 0.00000 -0.00010 -0.00010 1.91320 A14 1.91529 0.00012 0.00000 -0.00002 -0.00003 1.91526 A15 1.90886 0.00007 0.00000 0.00074 0.00074 1.90960 A16 1.84693 0.00015 0.00000 0.00111 0.00111 1.84804 A17 1.96795 -0.00050 0.00000 -0.00073 -0.00073 1.96722 A18 1.90826 0.00018 0.00000 0.00032 0.00032 1.90858 A19 1.90375 0.00015 0.00000 0.00019 0.00019 1.90394 A20 1.90872 0.00021 0.00000 -0.00000 -0.00000 1.90871 A21 1.92636 -0.00003 0.00000 -0.00053 -0.00053 1.92583 A22 1.84467 0.00003 0.00000 0.00086 0.00086 1.84554 A23 1.98612 -0.00041 0.00000 -0.00064 -0.00064 1.98548 A24 1.89672 0.00010 0.00000 0.00029 0.00029 1.89701 A25 1.92461 0.00019 0.00000 0.00003 0.00003 1.92464 A26 1.89280 0.00021 0.00000 0.00016 0.00016 1.89296 A27 1.90208 -0.00009 0.00000 0.00085 0.00085 1.90294 A28 1.85683 0.00003 0.00000 -0.00072 -0.00072 1.85611 A29 1.94204 0.00052 0.00000 0.00221 0.00221 1.94426 A30 2.02092 -0.00046 0.00000 0.00062 0.00058 2.02150 A31 1.90742 -0.00036 0.00000 -0.00259 -0.00258 1.90483 A32 1.84332 -0.00016 0.00000 0.00088 0.00091 1.84424 A33 1.87146 -0.00006 0.00000 -0.00051 -0.00054 1.87092 A34 1.87165 0.00056 0.00000 -0.00067 -0.00066 1.87100 A35 1.56450 0.00065 0.00000 0.00019 0.00010 1.56460 A36 1.87099 -0.00018 0.00000 -0.00102 -0.00099 1.87000 A37 1.91780 0.00010 0.00000 0.00054 0.00052 1.91831 A38 1.90638 0.00036 0.00000 0.00162 0.00163 1.90801 A39 1.92614 -0.00008 0.00000 -0.00030 -0.00028 1.92586 A40 1.95363 -0.00014 0.00000 -0.00108 -0.00111 1.95252 A41 1.88889 -0.00005 0.00000 0.00027 0.00027 1.88917 A42 2.00099 0.00052 0.00000 -0.00260 -0.00271 1.99828 A43 1.91147 -0.00040 0.00000 -0.00149 -0.00153 1.90994 A44 1.90562 -0.00019 0.00000 -0.00037 -0.00033 1.90530 A45 1.79084 -0.00009 0.00000 -0.00095 -0.00079 1.79005 A46 1.92544 -0.00038 0.00000 0.00277 0.00273 1.92817 A47 1.92669 0.00057 0.00000 0.00281 0.00277 1.92946 A48 1.99377 -0.00035 0.00000 0.00459 0.00399 1.99776 A49 2.14848 -0.00035 0.00000 0.01229 0.01088 2.15937 A50 2.07092 0.00061 0.00000 0.01372 0.01232 2.08324 A51 2.21970 -0.00060 0.00000 0.00211 0.00176 2.22146 A52 1.84917 0.00075 0.00000 -0.00453 -0.00383 1.84534 A53 2.21397 -0.00014 0.00000 0.00248 0.00212 2.21609 A54 1.99417 -0.00017 0.00000 0.00542 0.00468 1.99885 A55 2.06713 0.00050 0.00000 0.01427 0.01252 2.07965 A56 2.15548 -0.00037 0.00000 0.01361 0.01186 2.16734 A57 1.90248 0.00006 0.00000 -0.00010 -0.00014 1.90234 A58 1.98802 0.00033 0.00000 0.00652 0.00640 1.99442 A59 1.90550 -0.00025 0.00000 -0.00266 -0.00261 1.90289 A60 1.79170 -0.00016 0.00000 -0.00229 -0.00208 1.78962 A61 1.92559 0.00036 0.00000 0.00232 0.00226 1.92785 A62 1.94739 -0.00030 0.00000 -0.00360 -0.00363 1.94376 D1 0.00346 -0.00020 0.00000 -0.00141 -0.00140 0.00206 D2 3.11422 0.00021 0.00000 0.00608 0.00606 3.12028 D3 -2.83603 0.00041 0.00000 -0.05544 -0.05543 -2.89146 D4 1.29155 0.00067 0.00000 -0.05744 -0.05744 1.23411 D5 -0.65326 -0.00008 0.00000 -0.05925 -0.05925 -0.71251 D6 0.33663 0.00008 0.00000 -0.06283 -0.06284 0.27379 D7 -1.81898 0.00034 0.00000 -0.06484 -0.06484 -1.88382 D8 2.51940 -0.00041 0.00000 -0.06665 -0.06665 2.45274 D9 3.12415 0.00006 0.00000 0.00336 0.00336 3.12751 D10 -1.02338 0.00001 0.00000 0.00222 0.00222 -1.02116 D11 0.99724 0.00012 0.00000 0.00322 0.00322 1.00046 D12 -1.04599 0.00007 0.00000 0.00568 0.00568 -1.04031 D13 1.08966 0.00001 0.00000 0.00455 0.00455 1.09421 D14 3.11028 0.00013 0.00000 0.00554 0.00554 3.11582 D15 0.99506 -0.00007 0.00000 0.00454 0.00454 0.99960 D16 3.13071 -0.00012 0.00000 0.00341 0.00341 3.13412 D17 -1.13186 -0.00000 0.00000 0.00441 0.00441 -1.12745 D18 -3.13937 -0.00013 0.00000 -0.00068 -0.00068 -3.14005 D19 -1.01213 -0.00007 0.00000 -0.00095 -0.00095 -1.01308 D20 0.99723 0.00015 0.00000 0.00036 0.00036 0.99759 D21 1.00887 0.00005 0.00000 0.00072 0.00072 1.00959 D22 3.13612 0.00011 0.00000 0.00045 0.00045 3.13656 D23 -1.13771 0.00032 0.00000 0.00176 0.00176 -1.13595 D24 -1.00994 -0.00024 0.00000 -0.00102 -0.00102 -1.01096 D25 1.11731 -0.00018 0.00000 -0.00129 -0.00129 1.11602 D26 3.12666 0.00004 0.00000 0.00002 0.00002 3.12669 D27 3.10030 0.00020 0.00000 -0.00069 -0.00069 3.09961 D28 0.98951 0.00013 0.00000 -0.00068 -0.00068 0.98883 D29 -1.03947 -0.00007 0.00000 -0.00001 -0.00001 -1.03948 D30 0.97331 0.00017 0.00000 -0.00061 -0.00061 0.97271 D31 -1.13748 0.00009 0.00000 -0.00060 -0.00060 -1.13808 D32 3.11672 -0.00011 0.00000 0.00008 0.00008 3.11680 D33 -1.04897 0.00002 0.00000 -0.00135 -0.00135 -1.05031 D34 3.12343 -0.00005 0.00000 -0.00134 -0.00134 3.12209 D35 1.09445 -0.00025 0.00000 -0.00066 -0.00066 1.09378 D36 -3.02743 -0.00012 0.00000 -0.00077 -0.00076 -3.02819 D37 1.15104 0.00002 0.00000 -0.00416 -0.00417 1.14687 D38 -0.96402 -0.00011 0.00000 -0.00170 -0.00171 -0.96573 D39 -0.91445 -0.00010 0.00000 -0.00071 -0.00069 -0.91515 D40 -3.01917 0.00004 0.00000 -0.00409 -0.00410 -3.02327 D41 1.14896 -0.00009 0.00000 -0.00164 -0.00164 1.14731 D42 1.10004 -0.00000 0.00000 -0.00101 -0.00100 1.09904 D43 -1.00467 0.00013 0.00000 -0.00440 -0.00441 -1.00908 D44 -3.11973 0.00000 0.00000 -0.00194 -0.00195 -3.12168 D45 -2.90131 0.00018 0.00000 -0.00267 -0.00271 -2.90402 D46 -0.69502 -0.00018 0.00000 0.00011 0.00006 -0.69496 D47 1.29692 0.00035 0.00000 -0.00047 -0.00050 1.29642 D48 2.69967 0.00026 0.00000 -0.00172 -0.00165 2.69801 D49 0.71064 0.00023 0.00000 -0.00257 -0.00268 0.70796 D50 -1.47895 0.00057 0.00000 -0.00056 -0.00056 -1.47950 D51 0.54243 0.00001 0.00000 -0.00565 -0.00560 0.53683 D52 -1.44660 -0.00002 0.00000 -0.00651 -0.00662 -1.45322 D53 2.64700 0.00033 0.00000 -0.00449 -0.00450 2.64250 D54 -1.44937 -0.00009 0.00000 -0.00518 -0.00512 -1.45449 D55 2.84478 -0.00012 0.00000 -0.00603 -0.00614 2.83864 D56 0.65520 0.00023 0.00000 -0.00401 -0.00402 0.65118 D57 0.66004 0.00009 0.00000 0.00501 0.00507 0.66511 D58 -1.43346 0.00023 0.00000 0.00567 0.00570 -1.42776 D59 2.78015 0.00002 0.00000 0.00404 0.00408 2.78422 D60 1.56313 0.00016 0.00000 -0.01229 -0.01219 1.55094 D61 -0.43830 0.00023 0.00000 -0.00854 -0.00858 -0.44688 D62 -2.54981 -0.00011 0.00000 -0.01084 -0.01083 -2.56065 D63 -2.63189 0.00013 0.00000 -0.01241 -0.01233 -2.64422 D64 1.64986 0.00019 0.00000 -0.00866 -0.00871 1.64115 D65 -0.46165 -0.00014 0.00000 -0.01096 -0.01096 -0.47262 D66 -0.52699 -0.00008 0.00000 -0.01299 -0.01291 -0.53990 D67 -2.52842 -0.00002 0.00000 -0.00924 -0.00929 -2.53772 D68 1.64325 -0.00035 0.00000 -0.01154 -0.01155 1.63170 D69 -1.99118 0.00040 0.00000 -0.00920 -0.00929 -2.00047 D70 0.75072 0.00030 0.00000 0.07703 0.07707 0.82779 D71 0.07951 0.00012 0.00000 -0.01293 -0.01301 0.06650 D72 2.82140 0.00002 0.00000 0.07330 0.07335 2.89476 D73 2.13230 0.00056 0.00000 -0.00895 -0.00900 2.12330 D74 -1.40899 0.00046 0.00000 0.07728 0.07736 -1.33162 D75 -0.07138 -0.00012 0.00000 0.00921 0.00920 -0.06218 D76 2.04230 0.00021 0.00000 0.01547 0.01542 2.05771 D77 -2.16357 -0.00006 0.00000 0.01111 0.01111 -2.15246 D78 -2.20395 -0.00048 0.00000 0.01351 0.01353 -2.19042 D79 -0.09028 -0.00015 0.00000 0.01977 0.01976 -0.07052 D80 1.98704 -0.00042 0.00000 0.01541 0.01544 2.00249 D81 2.02732 -0.00025 0.00000 0.00956 0.00955 2.03688 D82 -2.14219 0.00008 0.00000 0.01583 0.01578 -2.12641 D83 -0.06487 -0.00019 0.00000 0.01147 0.01147 -0.05340 D84 3.13566 -0.00074 0.00000 -0.00175 -0.00170 3.13396 D85 -0.03288 -0.00012 0.00000 0.00024 0.00030 -0.03259 D86 0.37468 -0.00042 0.00000 -0.08364 -0.08375 0.29094 D87 -2.79386 0.00020 0.00000 -0.08164 -0.08175 -2.87561 D88 -0.03583 -0.00002 0.00000 0.01440 0.01446 -0.02137 D89 -2.80791 0.00019 0.00000 -0.07698 -0.07709 -2.88500 D90 3.07893 0.00058 0.00000 0.01638 0.01644 3.09537 D91 0.30685 0.00080 0.00000 -0.07500 -0.07511 0.23174 D92 2.13536 0.00019 0.00000 -0.02009 -0.02015 2.11520 D93 0.08138 0.00006 0.00000 -0.02173 -0.02181 0.05956 D94 -1.98062 -0.00013 0.00000 -0.02148 -0.02161 -2.00223 D95 -1.39694 0.00017 0.00000 0.07657 0.07668 -1.32026 D96 2.83227 0.00004 0.00000 0.07493 0.07502 2.90729 D97 0.77027 -0.00014 0.00000 0.07518 0.07523 0.84550 Item Value Threshold Converged? Maximum Force 0.009094 0.002500 NO RMS Force 0.001128 0.001667 YES Maximum Displacement 0.109841 0.010000 NO RMS Displacement 0.017621 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.213150 0.000000 3 O 1.345364 2.248561 0.000000 4 C 1.523588 2.420612 2.395441 0.000000 5 C 2.600588 3.728425 2.764900 1.531446 0.000000 6 C 3.945522 4.954149 4.284030 2.546995 1.534560 7 C 5.156365 6.259347 5.181804 3.921426 2.556973 8 C 6.484344 7.516656 6.646910 5.116818 3.934422 9 S 7.943080 9.041418 7.884868 6.701022 5.345189 10 C 9.072236 10.099355 9.194732 7.688749 6.517532 11 C 8.591721 9.575861 8.809052 7.162986 6.153609 12 N 9.098301 10.120985 9.191149 7.751088 6.717535 13 C 8.260915 9.300160 8.268809 7.013289 6.004986 14 O 8.737583 9.777735 8.637039 7.611528 6.639069 15 N 6.955415 7.986518 7.042224 5.662722 4.675078 16 C 7.026329 8.008478 7.277342 5.599655 4.630730 17 H 2.110144 2.774562 2.999099 1.099830 2.177366 18 H 2.106991 2.603740 3.191930 1.096554 2.187026 19 H 2.851386 4.048741 2.593488 2.162659 1.096742 20 H 2.842889 3.932626 2.795020 2.163272 1.097896 21 H 4.208487 5.055319 4.772550 2.772107 2.164223 22 H 4.207337 5.137376 4.655278 2.761322 2.161417 23 H 5.259389 6.360892 5.171550 4.188968 2.760997 24 H 5.315934 6.483016 5.125130 4.231072 2.807880 25 H 6.619125 7.553811 6.945557 5.204655 4.196545 26 H 9.345283 10.308413 9.577983 7.925939 6.845328 27 H 10.018410 11.076513 10.059274 8.668259 7.442698 28 H 9.083259 9.985418 9.438392 7.602210 6.752155 29 H 10.058421 11.098476 10.097958 8.731304 7.655351 30 H 6.239697 7.256459 6.310865 5.027129 4.150492 31 H 6.797782 7.667587 7.244626 5.309380 4.610927 32 H 1.880817 2.288915 0.983050 3.231429 3.740850 6 7 8 9 10 6 C 0.000000 7 C 1.536868 0.000000 8 C 2.570225 1.531955 0.000000 9 S 4.212527 2.799355 1.849794 0.000000 10 C 5.146064 4.028978 2.597064 1.834415 0.000000 11 C 4.727705 3.912800 2.547957 2.723179 1.543278 12 N 5.440019 4.587425 3.512828 3.456405 2.520567 13 C 4.919276 4.184225 3.543090 3.804801 3.485311 14 O 5.744426 5.058150 4.639317 4.791419 4.575561 15 N 3.546214 2.969359 2.524445 3.374855 3.440675 16 C 3.211248 2.614002 1.553361 2.717825 2.546652 17 H 2.802880 4.234415 5.276995 6.957595 7.751121 18 H 2.798331 4.236285 5.252708 6.894721 7.784993 19 H 2.166658 2.785579 4.231589 5.468723 6.704807 20 H 2.163366 2.781604 4.202536 5.383472 6.746519 21 H 1.100054 2.166344 2.783635 4.469700 5.253777 22 H 1.100885 2.179496 2.833237 4.582157 5.206527 23 H 2.155983 1.097741 2.148683 2.896333 4.414518 24 H 2.175685 1.096951 2.155478 2.999178 4.289676 25 H 2.775219 2.158107 1.098610 2.414598 2.846515 26 H 5.421020 4.449862 2.960260 2.436278 1.095925 27 H 6.127526 4.916993 3.582450 2.426349 1.093202 28 H 5.260110 4.674491 3.265183 3.628400 2.168167 29 H 6.401728 5.453457 4.353446 3.940637 2.850554 30 H 3.246404 2.994445 3.029063 4.104434 4.398096 31 H 3.140573 3.060713 2.175105 3.648189 3.307706 32 H 5.259779 6.150665 7.623925 8.829982 10.168440 11 12 13 14 15 11 C 0.000000 12 N 1.453248 0.000000 13 C 2.386857 1.384988 0.000000 14 O 3.559464 2.332724 1.217104 0.000000 15 N 2.363215 2.209810 1.386924 2.331391 0.000000 16 C 1.576397 2.365059 2.387697 3.558093 1.451350 17 H 7.016208 7.495637 6.686638 7.212602 5.378676 18 H 7.318997 8.079298 7.498308 8.217236 6.117375 19 H 6.282273 6.616770 5.727986 6.185419 4.499836 20 H 6.625803 7.277051 6.661991 7.335275 5.366104 21 H 4.936131 5.879667 5.574864 6.516060 4.218116 22 H 4.467038 5.042744 4.419484 5.190628 3.042179 23 H 4.639478 5.388565 5.090696 5.947195 3.975566 24 H 4.073100 4.397982 3.737455 4.411878 2.647125 25 H 2.945958 4.183228 4.420173 5.574901 3.409878 26 H 2.181451 3.402636 4.426126 5.562577 4.238368 27 H 2.198582 2.644685 3.746642 4.664844 4.059580 28 H 1.098320 2.105930 3.134060 4.243998 3.128357 29 H 2.182537 1.010467 2.076438 2.632764 3.149272 30 H 3.337206 3.147741 2.075131 2.620979 1.009302 31 H 2.213823 3.077885 3.099733 4.202249 2.115129 32 H 9.788138 10.146410 9.192888 9.509220 7.988538 16 17 18 19 20 16 C 0.000000 17 H 5.448203 0.000000 18 H 5.804161 1.746093 0.000000 19 H 4.784626 2.526363 3.085236 0.000000 20 H 5.193770 3.080466 2.551497 1.751388 0.000000 21 H 3.530033 3.124501 2.572391 3.071851 2.516152 22 H 2.895282 2.563822 3.090921 2.524492 3.068231 23 H 3.530558 4.744584 4.420076 3.077958 2.532331 24 H 2.841060 4.440689 4.782683 2.588604 3.128784 25 H 2.151549 5.426580 5.107739 4.737715 4.373434 26 H 3.078447 8.033976 7.870431 7.191197 7.012434 27 H 3.442025 8.720659 8.818105 7.536547 7.650228 28 H 2.215144 7.385811 7.642477 6.986699 7.268187 29 H 3.337311 8.486655 9.072021 7.512750 8.172950 30 H 2.184258 4.647003 5.600520 3.849651 4.964045 31 H 1.098131 5.044655 5.384853 4.916412 5.277394 32 H 8.256088 3.765422 3.915274 3.549757 3.690605 21 22 23 24 25 21 H 0.000000 22 H 1.754757 0.000000 23 H 2.516112 3.074421 0.000000 24 H 3.078496 2.537212 1.756754 0.000000 25 H 2.535464 3.125186 2.507896 3.060463 0.000000 26 H 5.303083 5.542438 4.729888 4.933476 2.784191 27 H 6.304503 6.173563 5.249874 5.021781 3.916405 28 H 5.298131 4.904517 5.413199 4.970259 3.353502 29 H 6.840263 6.040313 6.175058 5.211236 5.000496 30 H 4.068385 2.592996 4.046740 2.532139 3.893323 31 H 3.248570 2.615505 4.006847 3.474234 2.333845 32 H 5.705549 5.613328 6.093529 6.069866 7.911199 26 27 28 29 30 26 H 0.000000 27 H 1.773747 0.000000 28 H 2.335457 2.752237 0.000000 29 H 3.724804 2.567192 2.666052 0.000000 30 H 5.153288 5.046806 4.014406 4.050094 0.000000 31 H 3.563506 4.257008 2.346396 4.052703 2.541504 32 H 10.550873 11.024255 10.417356 11.046080 7.230608 31 32 31 H 0.000000 32 H 8.212779 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.244925 0.260734 0.096207 2 8 0 6.270481 0.331408 0.740391 3 8 0 5.215518 0.360781 -1.245110 4 6 0 3.862707 0.084026 0.712298 5 6 0 2.732545 -0.321644 -0.238226 6 6 0 1.391519 -0.490669 0.488377 7 6 0 0.251509 -0.899969 -0.457570 8 6 0 -1.086125 -1.132178 0.252149 9 16 0 -2.358397 -1.805844 -0.909418 10 6 0 -3.664396 -1.435557 0.324411 11 6 0 -3.292590 -0.094673 0.991866 12 7 0 -3.813741 1.080561 0.314255 13 6 0 -2.843897 1.906153 -0.229797 14 8 0 -3.018023 2.939565 -0.848732 15 7 0 -1.627954 1.329028 0.104819 16 6 0 -1.733595 0.121135 0.902473 17 1 0 3.628305 1.037450 1.207942 18 1 0 3.986438 -0.641888 1.524806 19 1 0 2.631667 0.428239 -1.032166 20 1 0 2.994809 -1.260552 -0.743247 21 1 0 1.498408 -1.247483 1.279532 22 1 0 1.141278 0.448525 1.005331 23 1 0 0.537176 -1.826394 -0.972514 24 1 0 0.115113 -0.141999 -1.238709 25 1 0 -0.946990 -1.876140 1.048457 26 1 0 -3.707888 -2.234686 1.073111 27 1 0 -4.633556 -1.385025 -0.178845 28 1 0 -3.620119 -0.110632 2.040091 29 1 0 -4.771748 1.171763 0.006119 30 1 0 -0.782582 1.871630 0.006750 31 1 0 -1.307930 0.264829 1.904497 32 1 0 6.144429 0.490572 -1.539501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9312072 0.1693500 0.1549295 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1217.9436485776 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10148779 A.U. after 12 cycles Convg = 0.4534D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006802145 RMS 0.000884489 Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.81D-01 RLast= 2.98D-01 DXMaxT set to 8.94D-01 Eigenvalues --- 0.00105 0.00194 0.00231 0.00232 0.00235 Eigenvalues --- 0.00422 0.00708 0.01518 0.02254 0.02434 Eigenvalues --- 0.02728 0.03367 0.03404 0.03430 0.03614 Eigenvalues --- 0.03674 0.03847 0.03976 0.04105 0.04198 Eigenvalues --- 0.04366 0.04688 0.04720 0.04737 0.04851 Eigenvalues --- 0.05086 0.05174 0.05924 0.05989 0.06160 Eigenvalues --- 0.07220 0.08245 0.08335 0.08367 0.08514 Eigenvalues --- 0.08915 0.10445 0.10728 0.10953 0.12168 Eigenvalues --- 0.12206 0.12339 0.13668 0.14383 0.15074 Eigenvalues --- 0.15215 0.17901 0.18210 0.18662 0.21852 Eigenvalues --- 0.21947 0.22094 0.22204 0.22685 0.23653 Eigenvalues --- 0.24352 0.24931 0.25296 0.26116 0.26738 Eigenvalues --- 0.27212 0.27474 0.27589 0.27811 0.27922 Eigenvalues --- 0.28635 0.34168 0.34302 0.34338 0.34368 Eigenvalues --- 0.34374 0.34378 0.34393 0.34420 0.34422 Eigenvalues --- 0.34471 0.34504 0.34543 0.34632 0.38825 Eigenvalues --- 0.42168 0.46753 0.53786 0.61183 0.63466 Eigenvalues --- 0.71073 0.74209 0.94280 0.98989 2.16054 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.01128 -0.01128 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01575591 RMS(Int)= 0.00017945 Iteration 2 RMS(Cart)= 0.00022303 RMS(Int)= 0.00006966 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29252 -0.00278 -0.00002 -0.00076 -0.00077 2.29175 R2 2.54237 0.00680 0.00008 0.00323 0.00331 2.54568 R3 2.87916 -0.00229 -0.00005 0.00017 0.00012 2.87929 R4 1.85770 -0.00625 -0.00005 0.00092 0.00087 1.85856 R5 2.89401 0.00026 0.00001 0.00045 0.00046 2.89447 R6 2.07838 -0.00018 -0.00001 0.00004 0.00003 2.07841 R7 2.07219 -0.00014 0.00001 -0.00040 -0.00039 2.07180 R8 2.89990 0.00010 0.00000 0.00003 0.00003 2.89993 R9 2.07254 -0.00020 0.00000 -0.00007 -0.00007 2.07247 R10 2.07472 -0.00018 -0.00001 0.00012 0.00011 2.07483 R11 2.90426 0.00006 0.00000 0.00003 0.00003 2.90429 R12 2.07880 -0.00008 -0.00000 -0.00004 -0.00004 2.07876 R13 2.08037 -0.00022 -0.00001 -0.00019 -0.00020 2.08018 R14 2.89498 -0.00042 0.00000 -0.00004 -0.00004 2.89494 R15 2.07443 -0.00007 -0.00000 -0.00006 -0.00006 2.07437 R16 2.07294 -0.00021 0.00000 0.00005 0.00005 2.07298 R17 3.49560 -0.00097 -0.00003 0.00063 0.00062 3.49623 R18 2.93543 -0.00002 0.00001 -0.00312 -0.00312 2.93231 R19 2.07607 0.00027 0.00000 -0.00002 -0.00002 2.07606 R20 3.46654 -0.00073 -0.00002 0.00079 0.00079 3.46734 R21 2.91637 0.00060 0.00002 0.00210 0.00210 2.91848 R22 2.07100 0.00010 0.00000 -0.00023 -0.00023 2.07077 R23 2.06585 0.00011 0.00000 -0.00001 -0.00001 2.06584 R24 2.74624 -0.00311 -0.00003 0.00295 0.00287 2.74911 R25 2.97896 0.00034 0.00002 -0.00134 -0.00145 2.97751 R26 2.07552 -0.00010 0.00000 -0.00063 -0.00063 2.07490 R27 2.61725 -0.00143 -0.00002 0.00551 0.00556 2.62281 R28 1.90951 -0.00192 -0.00002 0.00171 0.00169 1.91120 R29 2.29999 -0.00028 0.00000 -0.00151 -0.00151 2.29849 R30 2.62091 -0.00215 -0.00002 0.00447 0.00454 2.62545 R31 2.74265 -0.00295 -0.00002 0.00314 0.00311 2.74577 R32 1.90730 -0.00169 -0.00001 0.00199 0.00197 1.90928 R33 2.07517 0.00013 0.00000 0.00008 0.00008 2.07525 A1 2.14546 -0.00180 -0.00004 0.00008 0.00004 2.14550 A2 2.16393 0.00113 0.00004 0.00264 0.00268 2.16661 A3 1.97354 0.00067 0.00001 -0.00273 -0.00272 1.97082 A4 1.86265 -0.00218 -0.00007 -0.00009 -0.00016 1.86249 A5 2.03671 0.00046 0.00001 -0.00326 -0.00326 2.03345 A6 1.84943 -0.00002 0.00001 0.00113 0.00114 1.85056 A7 1.84838 0.00021 0.00001 0.00039 0.00040 1.84879 A8 1.93057 -0.00034 0.00001 -0.00116 -0.00115 1.92942 A9 1.94745 -0.00059 -0.00004 0.00030 0.00026 1.94770 A10 1.83797 0.00031 0.00001 0.00334 0.00335 1.84131 A11 1.96080 -0.00016 -0.00001 0.00013 0.00012 1.96092 A12 1.91354 -0.00005 -0.00001 -0.00039 -0.00039 1.91315 A13 1.91320 -0.00002 -0.00000 -0.00028 -0.00028 1.91292 A14 1.91526 0.00009 -0.00000 -0.00007 -0.00007 1.91520 A15 1.90960 0.00005 0.00001 -0.00013 -0.00012 1.90948 A16 1.84804 0.00010 0.00001 0.00076 0.00077 1.84881 A17 1.96722 -0.00039 -0.00001 -0.00007 -0.00008 1.96715 A18 1.90858 0.00015 0.00000 0.00000 0.00001 1.90859 A19 1.90394 0.00011 0.00000 -0.00031 -0.00031 1.90363 A20 1.90871 0.00015 -0.00000 0.00026 0.00026 1.90897 A21 1.92583 -0.00002 -0.00001 -0.00051 -0.00051 1.92532 A22 1.84554 0.00001 0.00001 0.00068 0.00069 1.84622 A23 1.98548 -0.00029 -0.00001 -0.00049 -0.00049 1.98499 A24 1.89701 0.00008 0.00000 0.00051 0.00051 1.89752 A25 1.92464 0.00014 0.00000 -0.00022 -0.00022 1.92442 A26 1.89296 0.00016 0.00000 -0.00018 -0.00018 1.89278 A27 1.90294 -0.00009 0.00001 0.00007 0.00007 1.90301 A28 1.85611 0.00003 -0.00001 0.00037 0.00037 1.85648 A29 1.94426 0.00036 0.00002 0.00054 0.00058 1.94484 A30 2.02150 -0.00042 0.00001 0.00061 0.00066 2.02216 A31 1.90483 -0.00021 -0.00003 0.00015 0.00011 1.90494 A32 1.84424 -0.00006 0.00001 -0.00199 -0.00204 1.84220 A33 1.87092 -0.00005 -0.00001 0.00009 0.00010 1.87102 A34 1.87100 0.00041 -0.00001 0.00055 0.00053 1.87153 A35 1.56460 0.00040 0.00000 0.00077 0.00075 1.56535 A36 1.87000 -0.00009 -0.00001 0.00168 0.00157 1.87157 A37 1.91831 0.00010 0.00001 -0.00053 -0.00049 1.91783 A38 1.90801 0.00021 0.00002 -0.00058 -0.00054 1.90747 A39 1.92586 -0.00007 -0.00000 -0.00015 -0.00015 1.92571 A40 1.95252 -0.00014 -0.00001 -0.00020 -0.00017 1.95235 A41 1.88917 -0.00001 0.00000 -0.00023 -0.00023 1.88893 A42 1.99828 0.00046 -0.00003 0.00201 0.00206 2.00034 A43 1.90994 -0.00034 -0.00002 0.00130 0.00123 1.91117 A44 1.90530 -0.00013 -0.00000 -0.00145 -0.00144 1.90385 A45 1.79005 -0.00015 -0.00001 0.00052 0.00044 1.79049 A46 1.92817 -0.00027 0.00003 -0.00219 -0.00216 1.92601 A47 1.92946 0.00045 0.00003 -0.00004 0.00003 1.92949 A48 1.99776 -0.00029 0.00005 -0.00190 -0.00213 1.99563 A49 2.15937 -0.00027 0.00012 -0.00542 -0.00557 2.15380 A50 2.08324 0.00046 0.00014 -0.00455 -0.00471 2.07853 A51 2.22146 -0.00056 0.00002 0.00003 -0.00003 2.22143 A52 1.84534 0.00072 -0.00004 -0.00026 -0.00015 1.84518 A53 2.21609 -0.00014 0.00002 0.00025 0.00020 2.21629 A54 1.99885 -0.00016 0.00005 -0.00197 -0.00225 1.99660 A55 2.07965 0.00039 0.00014 -0.00572 -0.00604 2.07361 A56 2.16734 -0.00030 0.00013 -0.00594 -0.00626 2.16108 A57 1.90234 0.00007 -0.00000 -0.00047 -0.00053 1.90181 A58 1.99442 0.00017 0.00007 -0.00254 -0.00241 1.99200 A59 1.90289 -0.00016 -0.00003 0.00132 0.00130 1.90419 A60 1.78962 -0.00013 -0.00002 0.00096 0.00090 1.79053 A61 1.92785 0.00022 0.00003 0.00100 0.00106 1.92891 A62 1.94376 -0.00014 -0.00004 -0.00024 -0.00029 1.94347 D1 0.00206 -0.00011 -0.00002 -0.00008 -0.00009 0.00197 D2 3.12028 0.00008 0.00007 -0.00031 -0.00024 3.12004 D3 -2.89146 0.00028 -0.00063 0.03961 0.03899 -2.85247 D4 1.23411 0.00042 -0.00065 0.04244 0.04179 1.27590 D5 -0.71251 -0.00001 -0.00067 0.03806 0.03739 -0.67512 D6 0.27379 0.00014 -0.00071 0.03989 0.03918 0.31298 D7 -1.88382 0.00028 -0.00073 0.04272 0.04199 -1.84184 D8 2.45274 -0.00015 -0.00075 0.03833 0.03758 2.49033 D9 3.12751 0.00004 0.00004 0.00022 0.00026 3.12777 D10 -1.02116 0.00001 0.00003 -0.00005 -0.00002 -1.02118 D11 1.00046 0.00009 0.00004 0.00049 0.00053 1.00099 D12 -1.04031 0.00009 0.00006 -0.00163 -0.00156 -1.04188 D13 1.09421 0.00006 0.00005 -0.00190 -0.00184 1.09236 D14 3.11582 0.00014 0.00006 -0.00136 -0.00129 3.11453 D15 0.99960 -0.00011 0.00005 0.00198 0.00203 1.00163 D16 3.13412 -0.00013 0.00004 0.00171 0.00174 3.13586 D17 -1.12745 -0.00005 0.00005 0.00224 0.00229 -1.12516 D18 -3.14005 -0.00008 -0.00001 0.00024 0.00024 -3.13982 D19 -1.01308 -0.00004 -0.00001 0.00053 0.00051 -1.01256 D20 0.99759 0.00013 0.00000 0.00116 0.00117 0.99876 D21 1.00959 0.00003 0.00001 0.00069 0.00070 1.01029 D22 3.13656 0.00007 0.00001 0.00097 0.00098 3.13754 D23 -1.13595 0.00023 0.00002 0.00161 0.00163 -1.13432 D24 -1.01096 -0.00017 -0.00001 -0.00011 -0.00012 -1.01108 D25 1.11602 -0.00013 -0.00001 0.00017 0.00016 1.11617 D26 3.12669 0.00004 0.00000 0.00081 0.00081 3.12750 D27 3.09961 0.00017 -0.00001 -0.00141 -0.00142 3.09819 D28 0.98883 0.00010 -0.00001 -0.00122 -0.00123 0.98760 D29 -1.03948 -0.00005 -0.00000 -0.00185 -0.00185 -1.04133 D30 0.97271 0.00013 -0.00001 -0.00155 -0.00155 0.97115 D31 -1.13808 0.00006 -0.00001 -0.00136 -0.00137 -1.13945 D32 3.11680 -0.00009 0.00000 -0.00198 -0.00198 3.11482 D33 -1.05031 0.00003 -0.00002 -0.00222 -0.00224 -1.05255 D34 3.12209 -0.00003 -0.00002 -0.00204 -0.00205 3.12004 D35 1.09378 -0.00019 -0.00001 -0.00266 -0.00267 1.09112 D36 -3.02819 -0.00011 -0.00001 -0.00333 -0.00335 -3.03154 D37 1.14687 0.00000 -0.00005 -0.00154 -0.00158 1.14529 D38 -0.96573 -0.00008 -0.00002 -0.00280 -0.00281 -0.96855 D39 -0.91515 -0.00009 -0.00001 -0.00313 -0.00315 -0.91830 D40 -3.02327 0.00002 -0.00005 -0.00134 -0.00138 -3.02465 D41 1.14731 -0.00006 -0.00002 -0.00260 -0.00261 1.14470 D42 1.09904 -0.00002 -0.00001 -0.00275 -0.00277 1.09627 D43 -1.00908 0.00009 -0.00005 -0.00096 -0.00100 -1.01008 D44 -3.12168 0.00001 -0.00002 -0.00222 -0.00224 -3.12392 D45 -2.90402 0.00022 -0.00003 -0.00391 -0.00392 -2.90794 D46 -0.69496 -0.00012 0.00000 -0.00419 -0.00415 -0.69910 D47 1.29642 0.00030 -0.00001 -0.00446 -0.00445 1.29197 D48 2.69801 0.00016 -0.00002 0.01624 0.01620 2.71421 D49 0.70796 0.00018 -0.00003 0.01682 0.01682 0.72478 D50 -1.47950 0.00037 -0.00001 0.01797 0.01796 -1.46154 D51 0.53683 0.00002 -0.00006 0.01668 0.01659 0.55342 D52 -1.45322 0.00004 -0.00007 0.01726 0.01720 -1.43602 D53 2.64250 0.00023 -0.00005 0.01841 0.01834 2.66084 D54 -1.45449 -0.00008 -0.00006 0.01725 0.01719 -1.43731 D55 2.83864 -0.00006 -0.00007 0.01783 0.01780 2.85645 D56 0.65118 0.00013 -0.00005 0.01899 0.01894 0.67012 D57 0.66511 0.00007 0.00006 -0.00997 -0.00995 0.65516 D58 -1.42776 0.00015 0.00006 -0.01048 -0.01043 -1.43818 D59 2.78422 -0.00002 0.00005 -0.00954 -0.00953 2.77469 D60 1.55094 0.00000 -0.00014 0.02344 0.02325 1.57419 D61 -0.44688 0.00014 -0.00010 0.02074 0.02066 -0.42622 D62 -2.56065 -0.00012 -0.00012 0.02088 0.02076 -2.53988 D63 -2.64422 0.00003 -0.00014 0.02372 0.02353 -2.62069 D64 1.64115 0.00017 -0.00010 0.02102 0.02093 1.66208 D65 -0.47262 -0.00010 -0.00012 0.02116 0.02104 -0.45158 D66 -0.53990 -0.00012 -0.00015 0.02319 0.02301 -0.51689 D67 -2.53772 0.00002 -0.00010 0.02049 0.02042 -2.51730 D68 1.63170 -0.00025 -0.00013 0.02064 0.02052 1.65222 D69 -2.00047 0.00045 -0.00010 0.02310 0.02301 -1.97746 D70 0.82779 0.00018 0.00087 -0.01985 -0.01890 0.80888 D71 0.06650 0.00017 -0.00015 0.02600 0.02581 0.09231 D72 2.89476 -0.00010 0.00083 -0.01695 -0.01610 2.87865 D73 2.12330 0.00050 -0.00010 0.02525 0.02511 2.14842 D74 -1.33162 0.00023 0.00087 -0.01769 -0.01680 -1.34843 D75 -0.06218 -0.00007 0.00010 -0.02399 -0.02389 -0.08607 D76 2.05771 0.00009 0.00017 -0.02663 -0.02645 2.03127 D77 -2.15246 -0.00005 0.00013 -0.02593 -0.02580 -2.17826 D78 -2.19042 -0.00036 0.00015 -0.02724 -0.02713 -2.21755 D79 -0.07052 -0.00020 0.00022 -0.02989 -0.02969 -0.10021 D80 2.00249 -0.00034 0.00017 -0.02918 -0.02903 1.97345 D81 2.03688 -0.00017 0.00011 -0.02497 -0.02487 2.01200 D82 -2.12641 -0.00001 0.00018 -0.02761 -0.02743 -2.15385 D83 -0.05340 -0.00015 0.00013 -0.02691 -0.02678 -0.08019 D84 3.13396 -0.00060 -0.00002 -0.01125 -0.01124 3.12273 D85 -0.03259 -0.00014 0.00000 -0.01035 -0.01029 -0.04288 D86 0.29094 -0.00021 -0.00094 0.02987 0.02893 0.31986 D87 -2.87561 0.00025 -0.00092 0.03077 0.02987 -2.84574 D88 -0.02137 -0.00004 0.00016 -0.01234 -0.01215 -0.03351 D89 -2.88500 0.00026 -0.00087 0.03802 0.03712 -2.84788 D90 3.09537 0.00042 0.00019 -0.01145 -0.01121 3.08416 D91 0.23174 0.00072 -0.00085 0.03892 0.03805 0.26979 D92 2.11520 0.00020 -0.00023 0.02604 0.02572 2.14093 D93 0.05956 0.00012 -0.00025 0.02725 0.02698 0.08654 D94 -2.00223 0.00000 -0.00024 0.02565 0.02536 -1.97687 D95 -1.32026 0.00001 0.00087 -0.02712 -0.02626 -1.34652 D96 2.90729 -0.00007 0.00085 -0.02591 -0.02501 2.88228 D97 0.84550 -0.00019 0.00085 -0.02751 -0.02662 0.81887 Item Value Threshold Converged? Maximum Force 0.006802 0.002500 NO RMS Force 0.000884 0.001667 YES Maximum Displacement 0.079286 0.010000 NO RMS Displacement 0.015746 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.212741 0.000000 3 O 1.347114 2.249790 0.000000 4 C 1.523653 2.422017 2.394767 0.000000 5 C 2.598236 3.723367 2.765035 1.531687 0.000000 6 C 3.944265 4.952563 4.281938 2.547312 1.534577 7 C 5.154070 6.254359 5.180339 3.921703 2.556937 8 C 6.482300 7.513105 6.644650 5.116690 3.934092 9 S 7.941784 9.036059 7.885697 6.702203 5.346195 10 C 9.072014 10.098301 9.193341 7.690052 6.519211 11 C 8.588982 9.576488 8.801394 7.159693 6.153226 12 N 9.113131 10.141269 9.199387 7.762760 6.736501 13 C 8.285281 9.334779 8.278474 7.035459 6.030524 14 O 8.773489 9.826759 8.655272 7.643198 6.674059 15 N 6.970374 8.013126 7.037957 5.679234 4.688296 16 C 7.024595 8.012405 7.266518 5.598853 4.629973 17 H 2.111078 2.792473 2.981780 1.099846 2.176758 18 H 2.107206 2.596594 3.201573 1.096347 2.187265 19 H 2.847914 4.048610 2.579029 2.162558 1.096705 20 H 2.839742 3.916108 2.811848 2.163324 1.097954 21 H 4.207923 5.049706 4.778590 2.772170 2.164226 22 H 4.206860 5.144962 4.643084 2.761829 2.161129 23 H 5.256454 6.348768 5.178561 4.189251 2.760841 24 H 5.313770 6.481881 5.117058 4.231713 2.808466 25 H 6.617938 7.548171 6.948723 5.205280 4.196490 26 H 9.351200 10.311704 9.584855 7.934176 6.852275 27 H 10.015468 11.073361 10.053961 8.666918 7.441943 28 H 9.068153 9.973672 9.419624 7.586001 6.739350 29 H 10.074688 11.120201 10.108067 8.743791 7.674252 30 H 6.263702 7.294384 6.311843 5.052339 4.174197 31 H 6.782599 7.660126 7.219093 5.294940 4.597189 32 H 1.882557 2.290431 0.983509 3.231576 3.739573 6 7 8 9 10 6 C 0.000000 7 C 1.536884 0.000000 8 C 2.569807 1.531934 0.000000 9 S 4.213194 2.800172 1.850125 0.000000 10 C 5.147065 4.031147 2.598577 1.834835 0.000000 11 C 4.724025 3.914495 2.545506 2.725946 1.544392 12 N 5.451387 4.609596 3.525030 3.477476 2.524440 13 C 4.937543 4.205861 3.552870 3.809267 3.479089 14 O 5.768637 5.084501 4.650212 4.795875 4.566965 15 N 3.557751 2.973266 2.522438 3.358430 3.429719 16 C 3.209509 2.613121 1.551712 2.714781 2.548031 17 H 2.802939 4.234204 5.276979 6.957790 7.752720 18 H 2.799712 4.237307 5.253350 6.897075 7.786233 19 H 2.166597 2.785760 4.231887 5.469541 6.708116 20 H 2.163336 2.781518 4.201807 5.385175 6.747595 21 H 1.100033 2.166530 2.782651 4.471085 5.252911 22 H 1.100781 2.179059 2.833212 4.581552 5.207995 23 H 2.156354 1.097710 2.148510 2.898650 4.416173 24 H 2.175558 1.096976 2.155533 2.998689 4.293102 25 H 2.775985 2.158161 1.098602 2.414968 2.845223 26 H 5.429111 4.456293 2.968056 2.436196 1.095802 27 H 6.125900 4.916823 3.581828 2.426303 1.093195 28 H 5.244090 4.664987 3.252252 3.624021 2.167831 29 H 6.411897 5.472535 4.360756 3.954891 2.845200 30 H 3.266821 3.007851 3.033573 4.097126 4.391467 31 H 3.127599 3.052543 2.174648 3.650714 3.319278 32 H 5.257537 6.147733 7.620807 8.828831 10.166372 11 12 13 14 15 11 C 0.000000 12 N 1.454765 0.000000 13 C 2.388957 1.387929 0.000000 14 O 3.560914 2.334683 1.216307 0.000000 15 N 2.364704 2.213943 1.389329 2.332992 0.000000 16 C 1.575628 2.366015 2.389370 3.559086 1.452998 17 H 7.013357 7.503306 6.705913 7.240351 5.396727 18 H 7.312646 8.085672 7.516980 8.244118 6.134296 19 H 6.287315 6.643637 5.759283 6.227965 4.513378 20 H 6.624774 7.298808 6.688536 7.371947 5.376463 21 H 4.925698 5.881594 5.586252 6.532561 4.227875 22 H 4.463892 5.048434 4.434011 5.209799 3.057262 23 H 4.640407 5.413363 5.112982 5.975479 3.976816 24 H 4.081587 4.430670 3.766638 4.447166 2.649351 25 H 2.934885 4.183786 4.424508 5.580584 3.411243 26 H 2.182230 3.401277 4.423943 5.556959 4.238862 27 H 2.199443 2.642961 3.727638 4.641289 4.036952 28 H 1.097987 2.105464 3.143612 4.254203 3.140317 29 H 2.181554 1.011362 2.077056 2.634233 3.149718 30 H 3.335909 3.147322 2.074584 2.621256 1.010346 31 H 2.213951 3.066843 3.091655 4.192183 2.116405 32 H 9.781639 10.157095 9.205712 9.531807 7.986894 16 17 18 19 20 16 C 0.000000 17 H 5.447805 0.000000 18 H 5.803714 1.748169 0.000000 19 H 4.785329 2.524573 3.085124 0.000000 20 H 5.192430 3.079973 2.550754 1.751915 0.000000 21 H 3.526403 3.124869 2.573729 3.071782 2.516149 22 H 2.894319 2.564163 3.093337 2.523489 3.067986 23 H 3.529305 4.744392 4.420961 3.077756 2.532103 24 H 2.841154 4.440011 4.783888 2.589498 3.129925 25 H 2.150506 5.428385 5.109218 4.738194 4.372000 26 H 3.090028 8.044455 7.879013 7.199131 7.016585 27 H 3.437792 8.718237 8.817663 7.536345 7.650412 28 H 2.214235 7.373162 7.620563 6.982456 7.252261 29 H 3.336264 8.495993 9.078382 7.540565 8.194001 30 H 2.183167 4.671197 5.625839 3.873277 4.986173 31 H 1.098173 5.029746 5.373179 4.902462 5.265073 32 H 8.246637 3.753860 3.923549 3.537453 3.700212 21 22 23 24 25 21 H 0.000000 22 H 1.755113 0.000000 23 H 2.517280 3.074311 0.000000 24 H 3.078515 2.535569 1.756990 0.000000 25 H 2.535646 3.127834 2.506770 3.060572 0.000000 26 H 5.309855 5.553636 4.732888 4.940136 2.790381 27 H 6.302606 6.170514 5.251342 5.021198 3.915606 28 H 5.271302 4.893196 5.400230 4.971473 3.326754 29 H 6.840403 6.046111 6.196493 5.241728 4.996022 30 H 4.086279 2.613668 4.059226 2.543253 3.901199 31 H 3.237257 2.600618 4.000675 3.464354 2.339460 32 H 5.710274 5.603874 6.096600 6.061364 7.912897 26 27 28 29 30 26 H 0.000000 27 H 1.773493 0.000000 28 H 2.330498 2.759601 0.000000 29 H 3.711372 2.555636 2.667899 0.000000 30 H 5.157991 5.028196 4.019285 4.048828 0.000000 31 H 3.591064 4.263223 2.347451 4.044037 2.532017 32 H 10.556468 11.018264 10.400013 11.058842 7.235025 31 32 31 H 0.000000 32 H 8.189197 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.249363 0.264341 0.099061 2 8 0 6.279964 0.300166 0.737275 3 8 0 5.212173 0.404589 -1.240217 4 6 0 3.867066 0.091250 0.716161 5 6 0 2.739962 -0.320033 -0.235968 6 6 0 1.396562 -0.485738 0.487040 7 6 0 0.260025 -0.900891 -0.460559 8 6 0 -1.079118 -1.131632 0.246745 9 16 0 -2.350055 -1.807117 -0.915752 10 6 0 -3.658230 -1.441076 0.317663 11 6 0 -3.284317 -0.106379 0.998778 12 7 0 -3.823972 1.077730 0.348394 13 6 0 -2.865833 1.903056 -0.223580 14 8 0 -3.054816 2.936043 -0.837279 15 7 0 -1.640309 1.321725 0.077051 16 6 0 -1.728971 0.121470 0.891134 17 1 0 3.630322 1.048084 1.204098 18 1 0 3.989986 -0.631016 1.531759 19 1 0 2.641499 0.425886 -1.033885 20 1 0 3.004373 -1.261732 -0.734761 21 1 0 1.501234 -1.237870 1.282914 22 1 0 1.143940 0.456532 0.996971 23 1 0 0.547991 -1.829286 -0.970584 24 1 0 0.124854 -0.146262 -1.245174 25 1 0 -0.941796 -1.873865 1.044967 26 1 0 -3.707160 -2.246398 1.059179 27 1 0 -4.625536 -1.382897 -0.188311 28 1 0 -3.597028 -0.140245 2.050748 29 1 0 -4.785556 1.157012 0.045203 30 1 0 -0.801873 1.877849 -0.015421 31 1 0 -1.293419 0.280443 1.886627 32 1 0 6.141406 0.528859 -1.537494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9317532 0.1689646 0.1546091 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1217.3281555087 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10161033 A.U. after 12 cycles Convg = 0.4245D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006676558 RMS 0.000943469 Step number 17 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 1.88D-01 DXMaxT set to 8.94D-01 Eigenvalues --- 0.00061 0.00210 0.00231 0.00232 0.00239 Eigenvalues --- 0.00421 0.00714 0.01259 0.02190 0.02416 Eigenvalues --- 0.02772 0.03370 0.03410 0.03430 0.03590 Eigenvalues --- 0.03701 0.03839 0.03978 0.04091 0.04185 Eigenvalues --- 0.04399 0.04693 0.04720 0.04730 0.04817 Eigenvalues --- 0.05065 0.05263 0.05925 0.05995 0.06153 Eigenvalues --- 0.07222 0.08245 0.08330 0.08346 0.08505 Eigenvalues --- 0.08913 0.10165 0.10756 0.10956 0.12167 Eigenvalues --- 0.12204 0.12334 0.13655 0.14267 0.14821 Eigenvalues --- 0.14973 0.17398 0.18175 0.18652 0.21852 Eigenvalues --- 0.21923 0.22095 0.22233 0.22770 0.24130 Eigenvalues --- 0.24347 0.24921 0.25219 0.26219 0.26326 Eigenvalues --- 0.27211 0.27409 0.27562 0.27804 0.27900 Eigenvalues --- 0.28624 0.34164 0.34302 0.34332 0.34358 Eigenvalues --- 0.34372 0.34376 0.34396 0.34409 0.34434 Eigenvalues --- 0.34466 0.34497 0.34546 0.34628 0.37332 Eigenvalues --- 0.42201 0.50293 0.57075 0.61170 0.63842 Eigenvalues --- 0.71267 0.73687 0.94060 0.99108 1.31618 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.487 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03513173 RMS(Int)= 0.00089326 Iteration 2 RMS(Cart)= 0.00115291 RMS(Int)= 0.00026541 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00026541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026541 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29175 -0.00251 0.00000 -0.00300 -0.00300 2.28875 R2 2.54568 0.00566 0.00000 0.01464 0.01464 2.56032 R3 2.87929 -0.00231 0.00000 -0.00650 -0.00650 2.87278 R4 1.85856 -0.00668 0.00000 -0.00624 -0.00624 1.85232 R5 2.89447 0.00031 0.00000 0.00383 0.00383 2.89830 R6 2.07841 -0.00013 0.00000 -0.00041 -0.00041 2.07799 R7 2.07180 -0.00018 0.00000 -0.00129 -0.00129 2.07051 R8 2.89993 0.00010 0.00000 0.00042 0.00042 2.90035 R9 2.07247 -0.00026 0.00000 -0.00090 -0.00090 2.07157 R10 2.07483 -0.00018 0.00000 -0.00026 -0.00026 2.07458 R11 2.90429 0.00006 0.00000 0.00065 0.00065 2.90494 R12 2.07876 -0.00008 0.00000 -0.00037 -0.00037 2.07839 R13 2.08018 -0.00017 0.00000 -0.00084 -0.00084 2.07933 R14 2.89494 -0.00043 0.00000 -0.00063 -0.00063 2.89431 R15 2.07437 -0.00006 0.00000 -0.00032 -0.00032 2.07405 R16 2.07298 -0.00021 0.00000 -0.00011 -0.00011 2.07287 R17 3.49623 -0.00110 0.00000 -0.00282 -0.00272 3.49351 R18 2.93231 0.00009 0.00000 -0.00601 -0.00603 2.92628 R19 2.07606 0.00030 0.00000 0.00060 0.00060 2.07666 R20 3.46734 -0.00073 0.00000 -0.00120 -0.00111 3.46623 R21 2.91848 0.00052 0.00000 0.00590 0.00584 2.92431 R22 2.07077 0.00013 0.00000 -0.00003 -0.00003 2.07074 R23 2.06584 0.00010 0.00000 0.00015 0.00015 2.06599 R24 2.74911 -0.00382 0.00000 0.00256 0.00231 2.75142 R25 2.97751 0.00004 0.00000 -0.00357 -0.00413 2.97338 R26 2.07490 -0.00004 0.00000 -0.00131 -0.00131 2.07358 R27 2.62281 -0.00293 0.00000 0.00866 0.00891 2.63172 R28 1.91120 -0.00244 0.00000 0.00132 0.00132 1.91252 R29 2.29849 0.00015 0.00000 -0.00284 -0.00284 2.29564 R30 2.62545 -0.00341 0.00000 0.00703 0.00746 2.63291 R31 2.74577 -0.00370 0.00000 0.00351 0.00356 2.74933 R32 1.90928 -0.00233 0.00000 0.00230 0.00230 1.91158 R33 2.07525 0.00016 0.00000 0.00040 0.00040 2.07565 A1 2.14550 -0.00195 0.00000 -0.00562 -0.00562 2.13988 A2 2.16661 0.00090 0.00000 0.00952 0.00952 2.17613 A3 1.97082 0.00105 0.00000 -0.00392 -0.00392 1.96690 A4 1.86249 -0.00223 0.00000 -0.00823 -0.00823 1.85427 A5 2.03345 0.00074 0.00000 -0.00618 -0.00619 2.02727 A6 1.85056 -0.00010 0.00000 0.00533 0.00529 1.85586 A7 1.84879 0.00010 0.00000 0.00379 0.00377 1.85255 A8 1.92942 -0.00039 0.00000 -0.00607 -0.00606 1.92336 A9 1.94770 -0.00060 0.00000 -0.00351 -0.00350 1.94420 A10 1.84131 0.00026 0.00000 0.00879 0.00877 1.85008 A11 1.96092 -0.00019 0.00000 -0.00096 -0.00096 1.95997 A12 1.91315 -0.00003 0.00000 -0.00124 -0.00123 1.91191 A13 1.91292 -0.00001 0.00000 -0.00140 -0.00140 1.91152 A14 1.91520 0.00011 0.00000 0.00056 0.00056 1.91576 A15 1.90948 0.00005 0.00000 -0.00021 -0.00021 1.90927 A16 1.84881 0.00007 0.00000 0.00350 0.00350 1.85231 A17 1.96715 -0.00040 0.00000 -0.00146 -0.00147 1.96568 A18 1.90859 0.00016 0.00000 0.00097 0.00097 1.90956 A19 1.90363 0.00013 0.00000 -0.00084 -0.00085 1.90279 A20 1.90897 0.00015 0.00000 0.00132 0.00132 1.91029 A21 1.92532 -0.00001 0.00000 -0.00221 -0.00221 1.92311 A22 1.84622 -0.00000 0.00000 0.00250 0.00250 1.84873 A23 1.98499 -0.00023 0.00000 -0.00212 -0.00212 1.98287 A24 1.89752 0.00005 0.00000 0.00169 0.00169 1.89921 A25 1.92442 0.00013 0.00000 -0.00071 -0.00072 1.92371 A26 1.89278 0.00016 0.00000 0.00028 0.00028 1.89306 A27 1.90301 -0.00012 0.00000 -0.00047 -0.00047 1.90254 A28 1.85648 0.00003 0.00000 0.00162 0.00162 1.85809 A29 1.94484 0.00031 0.00000 0.00255 0.00262 1.94746 A30 2.02216 -0.00043 0.00000 -0.00111 -0.00092 2.02124 A31 1.90494 -0.00016 0.00000 -0.00139 -0.00144 1.90350 A32 1.84220 -0.00004 0.00000 -0.00340 -0.00364 1.83856 A33 1.87102 -0.00001 0.00000 0.00174 0.00180 1.87281 A34 1.87153 0.00037 0.00000 0.00182 0.00177 1.87330 A35 1.56535 0.00035 0.00000 0.00199 0.00195 1.56730 A36 1.87157 -0.00003 0.00000 0.00438 0.00395 1.87552 A37 1.91783 0.00013 0.00000 -0.00068 -0.00049 1.91734 A38 1.90747 0.00016 0.00000 0.00099 0.00108 1.90855 A39 1.92571 -0.00013 0.00000 -0.00248 -0.00248 1.92323 A40 1.95235 -0.00013 0.00000 -0.00048 -0.00029 1.95205 A41 1.88893 0.00001 0.00000 -0.00169 -0.00173 1.88720 A42 2.00034 0.00054 0.00000 0.00579 0.00619 2.00653 A43 1.91117 -0.00033 0.00000 0.00078 0.00058 1.91175 A44 1.90385 -0.00014 0.00000 -0.00421 -0.00422 1.89963 A45 1.79049 -0.00033 0.00000 -0.00017 -0.00053 1.78996 A46 1.92601 -0.00021 0.00000 -0.00508 -0.00509 1.92092 A47 1.92949 0.00048 0.00000 0.00339 0.00356 1.93305 A48 1.99563 -0.00032 0.00000 -0.00436 -0.00537 1.99026 A49 2.15380 -0.00024 0.00000 -0.01244 -0.01309 2.14070 A50 2.07853 0.00044 0.00000 -0.00645 -0.00730 2.07124 A51 2.22143 -0.00082 0.00000 -0.00093 -0.00118 2.22025 A52 1.84518 0.00117 0.00000 0.00047 0.00094 1.84612 A53 2.21629 -0.00033 0.00000 0.00057 0.00033 2.21663 A54 1.99660 -0.00027 0.00000 -0.00569 -0.00701 1.98959 A55 2.07361 0.00047 0.00000 -0.01043 -0.01229 2.06132 A56 2.16108 -0.00029 0.00000 -0.01532 -0.01701 2.14408 A57 1.90181 0.00008 0.00000 -0.00114 -0.00141 1.90039 A58 1.99200 0.00023 0.00000 -0.00449 -0.00427 1.98774 A59 1.90419 -0.00015 0.00000 0.00170 0.00172 1.90591 A60 1.79053 -0.00027 0.00000 0.00200 0.00185 1.79238 A61 1.92891 0.00021 0.00000 0.00444 0.00459 1.93350 A62 1.94347 -0.00009 0.00000 -0.00223 -0.00222 1.94126 D1 0.00197 -0.00008 0.00000 -0.00008 -0.00008 0.00189 D2 3.12004 0.00001 0.00000 -0.00058 -0.00057 3.11947 D3 -2.85247 0.00024 0.00000 0.10121 0.10121 -2.75126 D4 1.27590 0.00033 0.00000 0.10909 0.10911 1.38502 D5 -0.67512 0.00004 0.00000 0.09537 0.09535 -0.57977 D6 0.31298 0.00019 0.00000 0.10196 0.10196 0.41493 D7 -1.84184 0.00028 0.00000 0.10984 0.10986 -1.73198 D8 2.49033 -0.00001 0.00000 0.09611 0.09610 2.58642 D9 3.12777 0.00002 0.00000 -0.00478 -0.00478 3.12299 D10 -1.02118 0.00002 0.00000 -0.00559 -0.00560 -1.02678 D11 1.00099 0.00009 0.00000 -0.00288 -0.00289 0.99810 D12 -1.04188 0.00013 0.00000 -0.00711 -0.00710 -1.04898 D13 1.09236 0.00012 0.00000 -0.00793 -0.00791 1.08445 D14 3.11453 0.00019 0.00000 -0.00521 -0.00520 3.10933 D15 1.00163 -0.00018 0.00000 -0.00223 -0.00223 0.99939 D16 3.13586 -0.00019 0.00000 -0.00304 -0.00305 3.13282 D17 -1.12516 -0.00012 0.00000 -0.00033 -0.00034 -1.12549 D18 -3.13982 -0.00007 0.00000 -0.00365 -0.00365 3.13971 D19 -1.01256 -0.00003 0.00000 -0.00227 -0.00227 -1.01483 D20 0.99876 0.00013 0.00000 0.00078 0.00078 0.99954 D21 1.01029 0.00001 0.00000 -0.00182 -0.00182 1.00847 D22 3.13754 0.00006 0.00000 -0.00043 -0.00043 3.13711 D23 -1.13432 0.00021 0.00000 0.00261 0.00261 -1.13170 D24 -1.01108 -0.00016 0.00000 -0.00622 -0.00622 -1.01730 D25 1.11617 -0.00012 0.00000 -0.00484 -0.00484 1.11134 D26 3.12750 0.00003 0.00000 -0.00179 -0.00179 3.12571 D27 3.09819 0.00017 0.00000 -0.00420 -0.00420 3.09399 D28 0.98760 0.00009 0.00000 -0.00437 -0.00437 0.98323 D29 -1.04133 -0.00005 0.00000 -0.00689 -0.00689 -1.04822 D30 0.97115 0.00013 0.00000 -0.00538 -0.00538 0.96577 D31 -1.13945 0.00004 0.00000 -0.00555 -0.00555 -1.14500 D32 3.11482 -0.00010 0.00000 -0.00807 -0.00807 3.10674 D33 -1.05255 0.00005 0.00000 -0.00792 -0.00792 -1.06047 D34 3.12004 -0.00003 0.00000 -0.00808 -0.00808 3.11196 D35 1.09112 -0.00018 0.00000 -0.01061 -0.01061 1.08051 D36 -3.03154 -0.00013 0.00000 -0.01461 -0.01468 -3.04622 D37 1.14529 -0.00001 0.00000 -0.01127 -0.01122 1.13407 D38 -0.96855 -0.00006 0.00000 -0.01180 -0.01179 -0.98033 D39 -0.91830 -0.00010 0.00000 -0.01365 -0.01371 -0.93201 D40 -3.02465 0.00002 0.00000 -0.01031 -0.01025 -3.03490 D41 1.14470 -0.00004 0.00000 -0.01084 -0.01083 1.13387 D42 1.09627 -0.00005 0.00000 -0.01183 -0.01190 1.08437 D43 -1.01008 0.00007 0.00000 -0.00849 -0.00844 -1.01852 D44 -3.12392 0.00002 0.00000 -0.00903 -0.00901 -3.13293 D45 -2.90794 0.00033 0.00000 -0.00546 -0.00535 -2.91329 D46 -0.69910 -0.00004 0.00000 -0.00758 -0.00736 -0.70646 D47 1.29197 0.00036 0.00000 -0.00632 -0.00623 1.28574 D48 2.71421 0.00008 0.00000 0.03384 0.03378 2.74799 D49 0.72478 0.00023 0.00000 0.03468 0.03484 0.75962 D50 -1.46154 0.00030 0.00000 0.03959 0.03956 -1.42199 D51 0.55342 -0.00001 0.00000 0.03389 0.03379 0.58721 D52 -1.43602 0.00014 0.00000 0.03473 0.03485 -1.40116 D53 2.66084 0.00021 0.00000 0.03965 0.03957 2.70042 D54 -1.43731 -0.00014 0.00000 0.03269 0.03265 -1.40465 D55 2.85645 0.00001 0.00000 0.03352 0.03372 2.89016 D56 0.67012 0.00008 0.00000 0.03844 0.03843 0.70855 D57 0.65516 0.00003 0.00000 -0.02162 -0.02183 0.63333 D58 -1.43818 0.00013 0.00000 -0.02086 -0.02092 -1.45911 D59 2.77469 -0.00006 0.00000 -0.01900 -0.01918 2.75552 D60 1.57419 -0.00015 0.00000 0.04787 0.04764 1.62183 D61 -0.42622 0.00016 0.00000 0.04409 0.04419 -0.38204 D62 -2.53988 -0.00014 0.00000 0.04207 0.04208 -2.49780 D63 -2.62069 -0.00008 0.00000 0.04828 0.04802 -2.57267 D64 1.66208 0.00022 0.00000 0.04451 0.04456 1.70665 D65 -0.45158 -0.00008 0.00000 0.04248 0.04246 -0.40912 D66 -0.51689 -0.00024 0.00000 0.04413 0.04394 -0.47294 D67 -2.51730 0.00006 0.00000 0.04035 0.04049 -2.47681 D68 1.65222 -0.00024 0.00000 0.03832 0.03839 1.69061 D69 -1.97746 0.00047 0.00000 0.05177 0.05181 -1.92564 D70 0.80888 0.00022 0.00000 -0.02142 -0.02109 0.78780 D71 0.09231 0.00013 0.00000 0.05552 0.05531 0.14762 D72 2.87865 -0.00012 0.00000 -0.01767 -0.01759 2.86106 D73 2.14842 0.00042 0.00000 0.05707 0.05687 2.20528 D74 -1.34843 0.00017 0.00000 -0.01612 -0.01603 -1.36446 D75 -0.08607 -0.00005 0.00000 -0.04985 -0.04984 -0.13591 D76 2.03127 0.00011 0.00000 -0.05450 -0.05445 1.97682 D77 -2.17826 -0.00005 0.00000 -0.05394 -0.05388 -2.23214 D78 -2.21755 -0.00034 0.00000 -0.05689 -0.05706 -2.27460 D79 -0.10021 -0.00018 0.00000 -0.06154 -0.06166 -0.16187 D80 1.97345 -0.00034 0.00000 -0.06099 -0.06110 1.91235 D81 2.01200 -0.00013 0.00000 -0.05243 -0.05246 1.95954 D82 -2.15385 0.00002 0.00000 -0.05708 -0.05707 -2.21092 D83 -0.08019 -0.00014 0.00000 -0.05652 -0.05651 -0.13669 D84 3.12273 -0.00056 0.00000 -0.02936 -0.02922 3.09351 D85 -0.04288 -0.00013 0.00000 -0.02474 -0.02454 -0.06742 D86 0.31986 -0.00018 0.00000 0.04177 0.04185 0.36172 D87 -2.84574 0.00025 0.00000 0.04639 0.04653 -2.79921 D88 -0.03351 -0.00007 0.00000 -0.02164 -0.02148 -0.05499 D89 -2.84788 0.00027 0.00000 0.07694 0.07690 -2.77098 D90 3.08416 0.00035 0.00000 -0.01707 -0.01685 3.06731 D91 0.26979 0.00070 0.00000 0.08152 0.08153 0.35133 D92 2.14093 0.00015 0.00000 0.05138 0.05091 2.19184 D93 0.08654 0.00011 0.00000 0.05368 0.05353 0.14008 D94 -1.97687 0.00005 0.00000 0.04840 0.04816 -1.92871 D95 -1.34652 -0.00005 0.00000 -0.05164 -0.05160 -1.39812 D96 2.88228 -0.00009 0.00000 -0.04934 -0.04898 2.83330 D97 0.81887 -0.00015 0.00000 -0.05463 -0.05435 0.76452 Item Value Threshold Converged? Maximum Force 0.006677 0.002500 NO RMS Force 0.000943 0.001667 YES Maximum Displacement 0.173245 0.010000 NO RMS Displacement 0.035157 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211154 0.000000 3 O 1.354863 2.251892 0.000000 4 C 1.520211 2.423505 2.395008 0.000000 5 C 2.592055 3.707946 2.775070 1.533714 0.000000 6 C 3.939014 4.944336 4.285017 2.548364 1.534800 7 C 5.147195 6.237431 5.187052 3.922722 2.556159 8 C 6.474679 7.498610 6.647966 5.115963 3.932161 9 S 7.937171 9.017982 7.897852 6.704756 5.347465 10 C 9.065214 10.086153 9.195598 7.688612 6.518887 11 C 8.572223 9.564587 8.785149 7.142931 6.145559 12 N 9.125338 10.163631 9.207864 7.767654 6.762497 13 C 8.317032 9.387347 8.288709 7.060308 6.069436 14 O 8.826979 9.907883 8.679280 7.684803 6.730554 15 N 6.988003 8.053862 7.025396 5.698087 4.706590 16 C 7.010653 8.008652 7.243845 5.587617 4.621885 17 H 2.111970 2.839144 2.938043 1.099627 2.173976 18 H 2.106599 2.581898 3.227567 1.095664 2.186037 19 H 2.842114 4.047151 2.558124 2.163079 1.096227 20 H 2.830315 3.869461 2.862414 2.163978 1.097818 21 H 4.203671 5.031852 4.799058 2.774413 2.164988 22 H 4.203047 5.159597 4.620035 2.761675 2.160369 23 H 5.248129 6.314156 5.205114 4.191367 2.759204 24 H 5.308748 6.475240 5.110491 4.232709 2.809778 25 H 6.611345 7.528106 6.962693 5.207516 4.194729 26 H 9.359118 10.309980 9.606782 7.950273 6.864795 27 H 10.003710 11.057569 10.048746 8.659880 7.437266 28 H 9.027223 9.937758 9.381725 7.544864 6.707814 29 H 10.092223 11.146786 10.124428 8.752098 7.703552 30 H 6.295679 7.355636 6.304601 5.082883 4.209207 31 H 6.736709 7.630190 7.160545 5.251864 4.559109 32 H 1.881311 2.283027 0.980206 3.224973 3.739320 6 7 8 9 10 6 C 0.000000 7 C 1.537226 0.000000 8 C 2.568035 1.531602 0.000000 9 S 4.213490 2.801137 1.848686 0.000000 10 C 5.144985 4.033499 2.599695 1.834250 0.000000 11 C 4.708731 3.915675 2.539856 2.731740 1.547480 12 N 5.460510 4.649382 3.546713 3.520835 2.533089 13 C 4.959760 4.244151 3.568917 3.816124 3.462433 14 O 5.801978 5.131108 4.667638 4.800141 4.543524 15 N 3.570266 2.979275 2.517800 3.323764 3.404061 16 C 3.197954 2.609380 1.548522 2.707470 2.549272 17 H 2.801667 4.230423 5.274023 6.952474 7.747375 18 H 2.796286 4.235146 5.247925 6.898468 7.778990 19 H 2.166846 2.784081 4.230869 5.467415 6.709785 20 H 2.163275 2.782890 4.200098 5.392750 6.749555 21 H 1.099837 2.167656 2.779240 4.474953 5.247748 22 H 1.100336 2.177416 2.832449 4.575687 5.204224 23 H 2.157780 1.097541 2.148303 2.907658 4.421279 24 H 2.175294 1.096917 2.154849 2.993811 4.295677 25 H 2.777541 2.157042 1.098919 2.415331 2.843950 26 H 5.443818 4.468398 2.982444 2.435276 1.095787 27 H 6.118642 4.915394 3.579265 2.426676 1.093276 28 H 5.205620 4.644242 3.226153 3.613854 2.166904 29 H 6.421308 5.510742 4.375888 3.991979 2.838614 30 H 3.291952 3.029439 3.038703 4.078391 4.372384 31 H 3.089831 3.031785 2.173275 3.654229 3.342843 32 H 5.253661 6.146593 7.617297 8.833669 10.163320 11 12 13 14 15 11 C 0.000000 12 N 1.455987 0.000000 13 C 2.389761 1.392644 0.000000 14 O 3.560096 2.336971 1.214802 0.000000 15 N 2.366137 2.221642 1.393278 2.335453 0.000000 16 C 1.573445 2.364697 2.388842 3.557620 1.454885 17 H 6.993558 7.493328 6.716572 7.264316 5.411575 18 H 7.281082 8.070670 7.525866 8.267796 6.144990 19 H 6.292277 6.688438 5.813379 6.303052 4.536273 20 H 6.618608 7.335572 6.735525 7.438653 5.393849 21 H 4.894539 5.868816 5.591916 6.548017 4.234075 22 H 4.447367 5.041007 4.442314 5.226278 3.071040 23 H 4.642698 5.462413 5.156320 6.029499 3.979850 24 H 4.096565 4.492814 3.822156 4.513249 2.655067 25 H 2.913641 4.182782 4.429994 5.588208 3.413179 26 H 2.183140 3.397077 4.414247 5.538806 4.235526 27 H 2.202035 2.643092 3.686346 4.587918 3.988087 28 H 1.097292 2.102373 3.161044 4.273326 3.164609 29 H 2.175839 1.012060 2.077559 2.635288 3.150125 30 H 3.329231 3.142766 2.071804 2.622361 1.011565 31 H 2.215526 3.041221 3.071459 4.169200 2.116659 32 H 9.763949 10.168816 9.222138 9.566125 7.978207 16 17 18 19 20 16 C 0.000000 17 H 5.434267 0.000000 18 H 5.783967 1.753261 0.000000 19 H 4.783003 2.516883 3.083221 0.000000 20 H 5.185060 3.077303 2.548174 1.753732 0.000000 21 H 3.507977 3.128600 2.571746 3.072143 2.514966 22 H 2.882946 2.561925 3.089480 2.521951 3.067076 23 H 3.526047 4.741841 4.422083 3.073011 2.532819 24 H 2.840973 4.431862 4.781736 2.590219 3.137082 25 H 2.149293 5.433876 5.106875 4.737250 4.365250 26 H 3.111476 8.062316 7.890357 7.212074 7.025423 27 H 3.427797 8.702825 8.807106 7.531154 7.652717 28 H 2.214383 7.337920 7.558066 6.970635 7.214949 29 H 3.330886 8.489103 9.065036 7.590683 8.234670 30 H 2.176337 4.691993 5.647073 3.914505 5.023058 31 H 1.098385 4.985742 5.324396 4.868600 5.229425 32 H 8.222753 3.717267 3.937138 3.517621 3.727120 21 22 23 24 25 21 H 0.000000 22 H 1.756261 0.000000 23 H 2.522094 3.073725 0.000000 24 H 3.078786 2.529184 1.757870 0.000000 25 H 2.535389 3.136728 2.501330 3.059602 0.000000 26 H 5.322813 5.573320 4.741073 4.950354 2.804785 27 H 6.295708 6.156168 5.258204 5.016331 3.915489 28 H 5.207580 4.864576 5.373354 4.972845 3.274319 29 H 6.826422 6.039417 6.245321 5.304443 4.987025 30 H 4.103094 2.632312 4.080749 2.565799 3.912139 31 H 3.197566 2.560580 3.983496 3.442693 2.351328 32 H 5.719448 5.581245 6.109666 6.051666 7.916914 26 27 28 29 30 26 H 0.000000 27 H 1.772436 0.000000 28 H 2.318441 2.773080 0.000000 29 H 3.683974 2.541681 2.661865 0.000000 30 H 5.160895 4.985772 4.027607 4.043426 0.000000 31 H 3.646552 4.275472 2.356196 4.020976 2.506072 32 H 10.570521 11.008811 10.360014 11.079407 7.234487 31 32 31 H 0.000000 32 H 8.129497 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.251377 0.269516 0.108600 2 8 0 6.290162 0.222461 0.729571 3 8 0 5.208283 0.500206 -1.225784 4 6 0 3.869065 0.114719 0.722025 5 6 0 2.750820 -0.321694 -0.232622 6 6 0 1.401559 -0.475390 0.482559 7 6 0 0.274493 -0.910166 -0.468103 8 6 0 -1.067981 -1.134549 0.234193 9 16 0 -2.338307 -1.809709 -0.926872 10 6 0 -3.648207 -1.444339 0.304038 11 6 0 -3.263975 -0.123406 1.012697 12 7 0 -3.832585 1.079320 0.421062 13 6 0 -2.898697 1.896536 -0.210972 14 8 0 -3.115184 2.925912 -0.818643 15 7 0 -1.659141 1.303392 0.019037 16 6 0 -1.716697 0.121704 0.865790 17 1 0 3.622466 1.084742 1.177465 18 1 0 3.982000 -0.589487 1.553782 19 1 0 2.658162 0.406966 -1.046368 20 1 0 3.023226 -1.274174 -0.705675 21 1 0 1.499930 -1.210751 1.294476 22 1 0 1.142389 0.477454 0.968006 23 1 0 0.568924 -1.845004 -0.962050 24 1 0 0.141640 -0.166739 -1.263650 25 1 0 -0.933981 -1.872643 1.037240 26 1 0 -3.711886 -2.260007 1.032996 27 1 0 -4.612545 -1.367180 -0.205230 28 1 0 -3.547968 -0.193057 2.070310 29 1 0 -4.802866 1.143667 0.140563 30 1 0 -0.832309 1.880475 -0.062124 31 1 0 -1.257482 0.311638 1.845329 32 1 0 6.138678 0.604234 -1.516206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9328071 0.1685600 0.1542640 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1216.7818898640 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10197114 A.U. after 12 cycles Convg = 0.9376D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004998521 RMS 0.000810270 Step number 18 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 4.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00062 0.00215 0.00231 0.00233 0.00239 Eigenvalues --- 0.00419 0.00713 0.01026 0.02188 0.02434 Eigenvalues --- 0.02872 0.03383 0.03421 0.03443 0.03586 Eigenvalues --- 0.03740 0.03868 0.03980 0.04095 0.04181 Eigenvalues --- 0.04399 0.04698 0.04726 0.04736 0.04832 Eigenvalues --- 0.05033 0.05311 0.05923 0.06007 0.06142 Eigenvalues --- 0.07245 0.08229 0.08306 0.08315 0.08487 Eigenvalues --- 0.08910 0.10072 0.10804 0.10966 0.12154 Eigenvalues --- 0.12189 0.12314 0.13605 0.13951 0.14441 Eigenvalues --- 0.14522 0.17207 0.18272 0.18627 0.21854 Eigenvalues --- 0.21871 0.22152 0.22261 0.22769 0.23825 Eigenvalues --- 0.24360 0.24943 0.25268 0.26241 0.26376 Eigenvalues --- 0.27226 0.27401 0.27561 0.27805 0.27890 Eigenvalues --- 0.28620 0.34162 0.34302 0.34332 0.34356 Eigenvalues --- 0.34369 0.34377 0.34396 0.34409 0.34435 Eigenvalues --- 0.34460 0.34494 0.34547 0.34625 0.36472 Eigenvalues --- 0.42257 0.50637 0.59639 0.61166 0.64057 Eigenvalues --- 0.71477 0.73363 0.94675 1.00322 1.29152 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.265 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02779458 RMS(Int)= 0.00065691 Iteration 2 RMS(Cart)= 0.00082862 RMS(Int)= 0.00015004 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28875 -0.00088 0.00000 -0.00174 -0.00174 2.28701 R2 2.56032 0.00105 0.00000 0.00962 0.00962 2.56994 R3 2.87278 -0.00125 0.00000 -0.00670 -0.00670 2.86609 R4 1.85232 -0.00379 0.00000 -0.00628 -0.00628 1.84604 R5 2.89830 0.00000 0.00000 0.00249 0.00249 2.90079 R6 2.07799 0.00012 0.00000 0.00008 0.00008 2.07807 R7 2.07051 -0.00012 0.00000 -0.00103 -0.00103 2.06947 R8 2.90035 -0.00001 0.00000 -0.00002 -0.00002 2.90033 R9 2.07157 -0.00017 0.00000 -0.00062 -0.00062 2.07095 R10 2.07458 -0.00005 0.00000 -0.00005 -0.00005 2.07453 R11 2.90494 0.00001 0.00000 0.00043 0.00043 2.90537 R12 2.07839 -0.00003 0.00000 -0.00033 -0.00033 2.07807 R13 2.07933 0.00004 0.00000 -0.00043 -0.00043 2.07891 R14 2.89431 -0.00010 0.00000 0.00020 0.00020 2.89451 R15 2.07405 0.00002 0.00000 -0.00012 -0.00012 2.07393 R16 2.07287 -0.00016 0.00000 -0.00035 -0.00035 2.07252 R17 3.49351 -0.00073 0.00000 -0.00308 -0.00303 3.49048 R18 2.92628 0.00047 0.00000 -0.00243 -0.00244 2.92384 R19 2.07666 0.00017 0.00000 0.00050 0.00050 2.07716 R20 3.46623 -0.00034 0.00000 -0.00124 -0.00120 3.46503 R21 2.92431 0.00019 0.00000 0.00442 0.00437 2.92869 R22 2.07074 0.00010 0.00000 0.00004 0.00004 2.07078 R23 2.06599 0.00005 0.00000 0.00022 0.00022 2.06621 R24 2.75142 -0.00399 0.00000 -0.00167 -0.00183 2.74959 R25 2.97338 -0.00045 0.00000 -0.00249 -0.00280 2.97059 R26 2.07358 0.00011 0.00000 -0.00069 -0.00069 2.07289 R27 2.63172 -0.00500 0.00000 0.00186 0.00198 2.63370 R28 1.91252 -0.00249 0.00000 -0.00070 -0.00070 1.91182 R29 2.29564 0.00117 0.00000 -0.00076 -0.00076 2.29489 R30 2.63291 -0.00485 0.00000 0.00144 0.00169 2.63460 R31 2.74933 -0.00383 0.00000 -0.00004 0.00001 2.74935 R32 1.91158 -0.00273 0.00000 -0.00023 -0.00023 1.91135 R33 2.07565 0.00017 0.00000 0.00051 0.00051 2.07615 A1 2.13988 -0.00115 0.00000 -0.00430 -0.00430 2.13558 A2 2.17613 0.00012 0.00000 0.00674 0.00674 2.18287 A3 1.96690 0.00103 0.00000 -0.00247 -0.00247 1.96444 A4 1.85427 -0.00120 0.00000 -0.00708 -0.00708 1.84718 A5 2.02727 0.00074 0.00000 -0.00469 -0.00469 2.02257 A6 1.85586 -0.00023 0.00000 0.00330 0.00328 1.85913 A7 1.85255 -0.00013 0.00000 0.00343 0.00342 1.85598 A8 1.92336 -0.00019 0.00000 -0.00466 -0.00466 1.91869 A9 1.94420 -0.00022 0.00000 -0.00164 -0.00164 1.94256 A10 1.85008 -0.00002 0.00000 0.00562 0.00561 1.85569 A11 1.95997 -0.00014 0.00000 -0.00082 -0.00082 1.95915 A12 1.91191 0.00002 0.00000 -0.00104 -0.00104 1.91087 A13 1.91152 0.00003 0.00000 -0.00088 -0.00089 1.91064 A14 1.91576 0.00009 0.00000 0.00070 0.00070 1.91645 A15 1.90927 0.00004 0.00000 -0.00007 -0.00007 1.90920 A16 1.85231 -0.00002 0.00000 0.00229 0.00229 1.85459 A17 1.96568 -0.00028 0.00000 -0.00173 -0.00173 1.96395 A18 1.90956 0.00010 0.00000 0.00059 0.00059 1.91015 A19 1.90279 0.00010 0.00000 -0.00028 -0.00028 1.90251 A20 1.91029 0.00010 0.00000 0.00115 0.00115 1.91143 A21 1.92311 0.00005 0.00000 -0.00113 -0.00114 1.92197 A22 1.84873 -0.00006 0.00000 0.00161 0.00161 1.85034 A23 1.98287 0.00020 0.00000 -0.00018 -0.00018 1.98269 A24 1.89921 -0.00012 0.00000 0.00037 0.00037 1.89957 A25 1.92371 0.00000 0.00000 -0.00070 -0.00070 1.92301 A26 1.89306 0.00004 0.00000 0.00032 0.00032 1.89339 A27 1.90254 -0.00018 0.00000 -0.00066 -0.00066 1.90188 A28 1.85809 0.00006 0.00000 0.00095 0.00095 1.85904 A29 1.94746 0.00005 0.00000 0.00110 0.00113 1.94859 A30 2.02124 -0.00011 0.00000 -0.00076 -0.00065 2.02059 A31 1.90350 -0.00005 0.00000 -0.00120 -0.00122 1.90228 A32 1.83856 -0.00007 0.00000 -0.00253 -0.00266 1.83590 A33 1.87281 0.00006 0.00000 0.00130 0.00133 1.87415 A34 1.87330 0.00013 0.00000 0.00230 0.00227 1.87558 A35 1.56730 0.00016 0.00000 0.00251 0.00248 1.56978 A36 1.87552 0.00010 0.00000 0.00404 0.00378 1.87930 A37 1.91734 0.00010 0.00000 -0.00049 -0.00037 1.91696 A38 1.90855 -0.00001 0.00000 0.00095 0.00100 1.90956 A39 1.92323 -0.00018 0.00000 -0.00268 -0.00267 1.92056 A40 1.95205 -0.00010 0.00000 -0.00068 -0.00057 1.95148 A41 1.88720 0.00009 0.00000 -0.00113 -0.00115 1.88605 A42 2.00653 0.00047 0.00000 0.00431 0.00455 2.01107 A43 1.91175 -0.00018 0.00000 -0.00030 -0.00044 1.91131 A44 1.89963 -0.00012 0.00000 -0.00337 -0.00338 1.89625 A45 1.78996 -0.00056 0.00000 -0.00120 -0.00139 1.78857 A46 1.92092 0.00005 0.00000 -0.00188 -0.00189 1.91903 A47 1.93305 0.00034 0.00000 0.00278 0.00289 1.93594 A48 1.99026 -0.00021 0.00000 -0.00479 -0.00532 1.98494 A49 2.14070 0.00004 0.00000 -0.00899 -0.00932 2.13138 A50 2.07124 0.00010 0.00000 -0.00602 -0.00642 2.06481 A51 2.22025 -0.00102 0.00000 -0.00218 -0.00232 2.21794 A52 1.84612 0.00165 0.00000 0.00290 0.00317 1.84929 A53 2.21663 -0.00062 0.00000 -0.00065 -0.00079 2.21584 A54 1.98959 -0.00032 0.00000 -0.00632 -0.00704 1.98255 A55 2.06132 0.00032 0.00000 -0.01028 -0.01138 2.04994 A56 2.14408 -0.00011 0.00000 -0.01433 -0.01532 2.12876 A57 1.90039 0.00013 0.00000 -0.00078 -0.00093 1.89947 A58 1.98774 0.00030 0.00000 -0.00251 -0.00240 1.98533 A59 1.90591 -0.00007 0.00000 0.00173 0.00175 1.90766 A60 1.79238 -0.00058 0.00000 0.00034 0.00027 1.79265 A61 1.93350 0.00008 0.00000 0.00222 0.00229 1.93579 A62 1.94126 0.00011 0.00000 -0.00099 -0.00098 1.94028 D1 0.00189 -0.00003 0.00000 -0.00088 -0.00089 0.00100 D2 3.11947 -0.00012 0.00000 -0.00190 -0.00189 3.11757 D3 -2.75126 0.00015 0.00000 0.08928 0.08928 -2.66198 D4 1.38502 0.00009 0.00000 0.09591 0.09592 1.48094 D5 -0.57977 0.00026 0.00000 0.08663 0.08662 -0.49315 D6 0.41493 0.00026 0.00000 0.09050 0.09050 0.50543 D7 -1.73198 0.00020 0.00000 0.09713 0.09715 -1.63483 D8 2.58642 0.00038 0.00000 0.08785 0.08784 2.67427 D9 3.12299 0.00003 0.00000 0.00135 0.00135 3.12434 D10 -1.02678 0.00006 0.00000 0.00095 0.00095 -1.02583 D11 0.99810 0.00006 0.00000 0.00261 0.00260 1.00071 D12 -1.04898 0.00010 0.00000 -0.00136 -0.00135 -1.05033 D13 1.08445 0.00013 0.00000 -0.00176 -0.00176 1.08269 D14 3.10933 0.00013 0.00000 -0.00011 -0.00010 3.10923 D15 0.99939 -0.00018 0.00000 0.00164 0.00164 1.00103 D16 3.13282 -0.00015 0.00000 0.00124 0.00123 3.13405 D17 -1.12549 -0.00015 0.00000 0.00289 0.00289 -1.12260 D18 3.13971 -0.00001 0.00000 -0.00269 -0.00269 3.13703 D19 -1.01483 0.00000 0.00000 -0.00197 -0.00197 -1.01680 D20 0.99954 0.00005 0.00000 0.00013 0.00013 0.99966 D21 1.00847 -0.00000 0.00000 -0.00129 -0.00129 1.00718 D22 3.13711 0.00001 0.00000 -0.00058 -0.00057 3.13654 D23 -1.13170 0.00006 0.00000 0.00152 0.00152 -1.13018 D24 -1.01730 -0.00005 0.00000 -0.00440 -0.00440 -1.02171 D25 1.11134 -0.00003 0.00000 -0.00369 -0.00369 1.10765 D26 3.12571 0.00001 0.00000 -0.00159 -0.00159 3.12412 D27 3.09399 0.00009 0.00000 -0.00330 -0.00330 3.09069 D28 0.98323 -0.00001 0.00000 -0.00386 -0.00386 0.97937 D29 -1.04822 -0.00001 0.00000 -0.00482 -0.00482 -1.05304 D30 0.96577 0.00007 0.00000 -0.00370 -0.00370 0.96206 D31 -1.14500 -0.00002 0.00000 -0.00426 -0.00426 -1.14926 D32 3.10674 -0.00002 0.00000 -0.00522 -0.00522 3.10152 D33 -1.06047 0.00005 0.00000 -0.00567 -0.00567 -1.06614 D34 3.11196 -0.00004 0.00000 -0.00623 -0.00623 3.10573 D35 1.08051 -0.00004 0.00000 -0.00719 -0.00719 1.07332 D36 -3.04622 -0.00008 0.00000 -0.00864 -0.00868 -3.05490 D37 1.13407 0.00005 0.00000 -0.00557 -0.00554 1.12854 D38 -0.98033 -0.00001 0.00000 -0.00713 -0.00712 -0.98746 D39 -0.93201 -0.00008 0.00000 -0.00806 -0.00810 -0.94011 D40 -3.03490 0.00006 0.00000 -0.00498 -0.00496 -3.03986 D41 1.13387 -0.00001 0.00000 -0.00655 -0.00654 1.12733 D42 1.08437 -0.00009 0.00000 -0.00711 -0.00715 1.07722 D43 -1.01852 0.00005 0.00000 -0.00404 -0.00401 -1.02253 D44 -3.13293 -0.00002 0.00000 -0.00560 -0.00559 -3.13852 D45 -2.91329 0.00034 0.00000 -0.00050 -0.00044 -2.91373 D46 -0.70646 0.00019 0.00000 -0.00250 -0.00238 -0.70884 D47 1.28574 0.00034 0.00000 -0.00049 -0.00044 1.28529 D48 2.74799 -0.00015 0.00000 0.02240 0.02237 2.77036 D49 0.75962 0.00031 0.00000 0.02390 0.02399 0.78361 D50 -1.42199 -0.00001 0.00000 0.02569 0.02567 -1.39631 D51 0.58721 -0.00009 0.00000 0.02342 0.02336 0.61057 D52 -1.40116 0.00037 0.00000 0.02492 0.02499 -1.37618 D53 2.70042 0.00005 0.00000 0.02671 0.02667 2.72708 D54 -1.40465 -0.00018 0.00000 0.02210 0.02209 -1.38257 D55 2.89016 0.00028 0.00000 0.02361 0.02371 2.91387 D56 0.70855 -0.00004 0.00000 0.02540 0.02539 0.73395 D57 0.63333 -0.00007 0.00000 -0.01890 -0.01902 0.61430 D58 -1.45911 0.00002 0.00000 -0.01781 -0.01785 -1.47695 D59 2.75552 -0.00014 0.00000 -0.01672 -0.01682 2.73870 D60 1.62183 -0.00038 0.00000 0.03627 0.03614 1.65797 D61 -0.38204 0.00017 0.00000 0.03537 0.03543 -0.34661 D62 -2.49780 -0.00007 0.00000 0.03425 0.03425 -2.46354 D63 -2.57267 -0.00030 0.00000 0.03658 0.03643 -2.53624 D64 1.70665 0.00025 0.00000 0.03569 0.03572 1.74237 D65 -0.40912 0.00002 0.00000 0.03456 0.03455 -0.37457 D66 -0.47294 -0.00037 0.00000 0.03290 0.03280 -0.44015 D67 -2.47681 0.00018 0.00000 0.03200 0.03208 -2.44473 D68 1.69061 -0.00006 0.00000 0.03088 0.03091 1.72153 D69 -1.92564 0.00037 0.00000 0.03894 0.03897 -1.88668 D70 0.78780 0.00022 0.00000 -0.01197 -0.01179 0.77600 D71 0.14762 0.00002 0.00000 0.03998 0.03984 0.18746 D72 2.86106 -0.00013 0.00000 -0.01092 -0.01092 2.85014 D73 2.20528 0.00014 0.00000 0.04172 0.04160 2.24688 D74 -1.36446 -0.00002 0.00000 -0.00919 -0.00916 -1.37362 D75 -0.13591 -0.00001 0.00000 -0.03756 -0.03755 -0.17346 D76 1.97682 0.00009 0.00000 -0.04064 -0.04062 1.93620 D77 -2.23214 -0.00006 0.00000 -0.04057 -0.04054 -2.27268 D78 -2.27460 -0.00015 0.00000 -0.04177 -0.04187 -2.31647 D79 -0.16187 -0.00005 0.00000 -0.04485 -0.04494 -0.20681 D80 1.91235 -0.00020 0.00000 -0.04478 -0.04486 1.86750 D81 1.95954 -0.00006 0.00000 -0.04019 -0.04021 1.91932 D82 -2.21092 0.00004 0.00000 -0.04327 -0.04328 -2.25420 D83 -0.13669 -0.00011 0.00000 -0.04320 -0.04320 -0.17989 D84 3.09351 -0.00027 0.00000 -0.02130 -0.02122 3.07228 D85 -0.06742 -0.00009 0.00000 -0.01776 -0.01766 -0.08508 D86 0.36172 -0.00011 0.00000 0.02823 0.02823 0.38995 D87 -2.79921 0.00007 0.00000 0.03177 0.03180 -2.76741 D88 -0.05499 -0.00009 0.00000 -0.01553 -0.01544 -0.07044 D89 -2.77098 0.00019 0.00000 0.05825 0.05820 -2.71279 D90 3.06731 0.00008 0.00000 -0.01202 -0.01190 3.05541 D91 0.35133 0.00036 0.00000 0.06176 0.06174 0.41306 D92 2.19184 -0.00003 0.00000 0.03677 0.03648 2.22832 D93 0.14008 0.00003 0.00000 0.03871 0.03859 0.17866 D94 -1.92871 0.00021 0.00000 0.03638 0.03621 -1.89250 D95 -1.39812 -0.00020 0.00000 -0.03972 -0.03968 -1.43780 D96 2.83330 -0.00015 0.00000 -0.03778 -0.03757 2.79573 D97 0.76452 0.00003 0.00000 -0.04011 -0.03995 0.72457 Item Value Threshold Converged? Maximum Force 0.004999 0.002500 NO RMS Force 0.000810 0.001667 YES Maximum Displacement 0.136744 0.010000 NO RMS Displacement 0.027801 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210235 0.000000 3 O 1.359954 2.252992 0.000000 4 C 1.516667 2.423678 2.394157 0.000000 5 C 2.586381 3.690866 2.790150 1.535034 0.000000 6 C 3.933797 4.934024 4.290858 2.548752 1.534789 7 C 5.140323 6.218248 5.198688 3.922742 2.554868 8 C 6.468841 7.483926 6.656223 5.116460 3.931255 9 S 7.930712 8.996311 7.912191 6.705127 5.346338 10 C 9.060536 10.074759 9.201424 7.689972 6.519391 11 C 8.561158 9.556522 8.774398 7.134630 6.141918 12 N 9.129690 10.176377 9.206566 7.770412 6.778824 13 C 8.335490 9.422264 8.287540 7.077735 6.095537 14 O 8.859722 9.962885 8.684461 7.713691 6.768823 15 N 7.001296 8.084165 7.014367 5.715911 4.722870 16 C 7.002181 8.007111 7.228831 5.583729 4.618952 17 H 2.111415 2.877406 2.895766 1.099668 2.171766 18 H 2.105730 2.569572 3.247135 1.095117 2.185618 19 H 2.834626 4.039382 2.546236 2.163232 1.095901 20 H 2.824556 3.826908 2.918260 2.164468 1.097792 21 H 4.200545 5.015449 4.819610 2.775691 2.165284 22 H 4.197730 5.168245 4.599186 2.761318 2.159986 23 H 5.239939 6.279030 5.236210 4.190975 2.756106 24 H 5.301637 6.462697 5.109263 4.232238 2.809603 25 H 6.607317 7.509914 6.980848 5.210207 4.194005 26 H 9.369861 10.310405 9.632772 7.968200 6.878290 27 H 9.992816 11.041241 10.045689 8.655116 7.432463 28 H 9.000630 9.914850 9.356509 7.520668 6.687760 29 H 10.098877 11.160738 10.127520 8.756065 7.721112 30 H 6.319978 7.402545 6.296182 5.109509 4.238708 31 H 6.709713 7.616221 7.121284 5.229254 4.538330 32 H 1.878519 2.275778 0.976884 3.217678 3.743327 6 7 8 9 10 6 C 0.000000 7 C 1.537456 0.000000 8 C 2.568165 1.531707 0.000000 9 S 4.213381 2.800906 1.847085 0.000000 10 C 5.146004 4.035380 2.601344 1.833616 0.000000 11 C 4.700955 3.916985 2.536760 2.736730 1.549794 12 N 5.466195 4.675051 3.560563 3.552435 2.537922 13 C 4.974566 4.268528 3.577469 3.820133 3.444951 14 O 5.824561 5.161613 4.677760 4.802839 4.521049 15 N 3.582848 2.984794 2.514742 3.298828 3.381768 16 C 3.193434 2.607842 1.547231 2.702448 2.549546 17 H 2.798501 4.225744 5.271226 6.946538 7.744411 18 H 2.795616 4.234791 5.247653 6.900157 7.780071 19 H 2.167101 2.782249 4.230419 5.463897 6.710312 20 H 2.163197 2.783064 4.198804 5.394855 6.750837 21 H 1.099665 2.168573 2.778703 4.477626 5.248634 22 H 1.100111 2.176621 2.833981 4.572792 5.205080 23 H 2.158206 1.097478 2.148589 2.912376 4.425306 24 H 2.174847 1.096730 2.154315 2.989744 4.295773 25 H 2.779709 2.156429 1.099184 2.415141 2.846667 26 H 5.460136 4.480168 2.995505 2.434427 1.095808 27 H 6.114283 4.913003 3.577462 2.426967 1.093393 28 H 5.181622 4.629206 3.207174 3.605392 2.166156 29 H 6.426476 5.534933 4.385103 4.019956 2.832960 30 H 3.312994 3.046395 3.041439 4.064710 4.353682 31 H 3.069433 3.019717 2.173633 3.656377 3.358875 32 H 5.252298 6.150036 7.618596 8.840553 10.163489 11 12 13 14 15 11 C 0.000000 12 N 1.455021 0.000000 13 C 2.385686 1.393693 0.000000 14 O 3.555191 2.336235 1.214402 0.000000 15 N 2.365214 2.225850 1.394171 2.335459 0.000000 16 C 1.571966 2.361467 2.384114 3.552882 1.454891 17 H 6.981859 7.485282 6.724141 7.281381 5.425959 18 H 7.266091 8.062582 7.534633 8.286553 6.159789 19 H 6.296574 6.717715 5.850367 6.354483 4.555583 20 H 6.614933 7.358112 6.766045 7.482892 5.408511 21 H 4.877029 5.859723 5.595182 6.558144 4.242371 22 H 4.440313 5.037159 4.449473 5.239005 3.086325 23 H 4.644661 5.494186 5.183836 6.064717 3.982794 24 H 4.106181 4.533559 3.858632 4.557297 2.659925 25 H 2.900856 4.181082 4.430980 5.591263 3.414656 26 H 2.183247 3.391160 4.401052 5.519253 4.229787 27 H 2.203772 2.642354 3.649888 4.541779 3.946982 28 H 1.096927 2.099903 3.170211 4.283930 3.180591 29 H 2.169311 1.011691 2.074375 2.631480 3.147302 30 H 3.319885 3.134095 2.065651 2.619741 1.011444 31 H 2.216087 3.019203 3.052217 4.148540 2.116183 32 H 9.750512 10.168277 9.224059 9.577321 7.968537 16 17 18 19 20 16 C 0.000000 17 H 5.427066 0.000000 18 H 5.777503 1.756552 0.000000 19 H 4.783348 2.512403 3.082074 0.000000 20 H 5.181941 3.075447 2.545865 1.754956 0.000000 21 H 3.499704 3.128327 2.572312 3.072357 2.513889 22 H 2.879708 2.557799 3.089059 2.521415 3.066657 23 H 3.524885 4.737218 4.422312 3.067786 2.531074 24 H 2.840601 4.424357 4.780760 2.589645 3.141029 25 H 2.150075 5.436471 5.109009 4.736883 4.360676 26 H 3.127300 8.079139 7.909054 7.224127 7.035846 27 H 3.418825 8.690749 8.804030 7.524180 7.652066 28 H 2.214903 7.316838 7.522866 6.963473 7.189270 29 H 3.324161 8.482043 9.057100 7.622364 8.258919 30 H 2.167479 4.711014 5.668822 3.949427 5.053319 31 H 1.098653 4.960022 5.301675 4.849656 5.209858 32 H 8.205347 3.681116 3.945900 3.503321 3.760839 21 22 23 24 25 21 H 0.000000 22 H 1.757011 0.000000 23 H 2.525107 3.073187 0.000000 24 H 3.078814 2.524946 1.758292 0.000000 25 H 2.537084 3.144269 2.498213 3.058780 0.000000 26 H 5.340444 5.593419 4.750804 4.958445 2.821403 27 H 6.294088 6.147846 5.261978 5.009041 3.918698 28 H 5.167333 4.849732 5.353514 4.972187 3.237702 29 H 6.816002 6.035177 6.276704 5.344999 4.979915 30 H 4.117328 2.649573 4.097758 2.584487 3.918191 31 H 3.177397 2.539249 3.974286 3.428329 2.361893 32 H 5.729837 5.559585 6.128048 6.045766 7.925966 26 27 28 29 30 26 H 0.000000 27 H 1.771805 0.000000 28 H 2.308414 2.783668 0.000000 29 H 3.661039 2.532150 2.656116 0.000000 30 H 5.158671 4.948128 4.029474 4.032856 0.000000 31 H 3.686673 4.282087 2.363017 4.000099 2.483536 32 H 10.589170 11.000843 10.331692 11.083760 7.229948 31 32 31 H 0.000000 32 H 8.088353 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.251472 0.271747 0.113777 2 8 0 6.295472 0.148164 0.713326 3 8 0 5.204042 0.596231 -1.206047 4 6 0 3.871946 0.124539 0.726572 5 6 0 2.758699 -0.326373 -0.229298 6 6 0 1.405996 -0.471283 0.481175 7 6 0 0.284806 -0.916567 -0.471939 8 6 0 -1.061036 -1.137413 0.225243 9 16 0 -2.328383 -1.810696 -0.937617 10 6 0 -3.643654 -1.443019 0.285912 11 6 0 -3.251956 -0.135033 1.019130 12 7 0 -3.835221 1.080769 0.472584 13 6 0 -2.919483 1.890111 -0.197318 14 8 0 -3.154238 2.918574 -0.798923 15 7 0 -1.674236 1.289218 -0.018436 16 6 0 -1.710457 0.121186 0.848224 17 1 0 3.618069 1.101183 1.163589 18 1 0 3.980435 -0.569680 1.566555 19 1 0 2.670685 0.391639 -1.052530 20 1 0 3.034965 -1.285559 -0.686229 21 1 0 1.499705 -1.196576 1.302413 22 1 0 1.143924 0.487932 0.951781 23 1 0 0.583597 -1.854735 -0.956732 24 1 0 0.154424 -0.179273 -1.273321 25 1 0 -0.930117 -1.873969 1.030570 26 1 0 -3.723944 -2.266599 1.004288 27 1 0 -4.603209 -1.348053 -0.229593 28 1 0 -3.517458 -0.233991 2.078830 29 1 0 -4.809787 1.137597 0.207044 30 1 0 -0.856886 1.881226 -0.085394 31 1 0 -1.238043 0.331564 1.817556 32 1 0 6.133762 0.687395 -1.491724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9338208 0.1683641 0.1540437 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1216.6506713945 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10216721 A.U. after 12 cycles Convg = 0.5432D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004792354 RMS 0.000634032 Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 3.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00083 0.00219 0.00231 0.00233 0.00239 Eigenvalues --- 0.00419 0.00717 0.00727 0.02213 0.02468 Eigenvalues --- 0.02957 0.03392 0.03429 0.03451 0.03588 Eigenvalues --- 0.03762 0.03885 0.03979 0.04108 0.04179 Eigenvalues --- 0.04402 0.04707 0.04733 0.04740 0.04849 Eigenvalues --- 0.05013 0.05340 0.05927 0.06007 0.06138 Eigenvalues --- 0.07276 0.08216 0.08295 0.08335 0.08487 Eigenvalues --- 0.08900 0.10073 0.10844 0.10982 0.12144 Eigenvalues --- 0.12176 0.12309 0.13520 0.13651 0.14094 Eigenvalues --- 0.14359 0.17460 0.18325 0.18593 0.21825 Eigenvalues --- 0.21873 0.22151 0.22283 0.22754 0.24027 Eigenvalues --- 0.24381 0.24951 0.25268 0.26196 0.26388 Eigenvalues --- 0.27184 0.27408 0.27562 0.27805 0.27858 Eigenvalues --- 0.28597 0.34167 0.34302 0.34339 0.34367 Eigenvalues --- 0.34368 0.34381 0.34395 0.34411 0.34434 Eigenvalues --- 0.34463 0.34495 0.34550 0.34623 0.36400 Eigenvalues --- 0.42286 0.51151 0.61134 0.61939 0.64584 Eigenvalues --- 0.71498 0.73587 0.87852 0.95681 1.01398 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.422 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01730546 RMS(Int)= 0.00028759 Iteration 2 RMS(Cart)= 0.00035353 RMS(Int)= 0.00000614 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28701 0.00015 0.00000 -0.00097 -0.00097 2.28604 R2 2.56994 -0.00167 0.00000 0.00548 0.00548 2.57542 R3 2.86609 -0.00007 0.00000 -0.00623 -0.00623 2.85985 R4 1.84604 -0.00077 0.00000 -0.00642 -0.00642 1.83962 R5 2.90079 -0.00009 0.00000 0.00159 0.00159 2.90239 R6 2.07807 0.00019 0.00000 0.00008 0.00008 2.07815 R7 2.06947 -0.00006 0.00000 -0.00045 -0.00045 2.06902 R8 2.90033 -0.00001 0.00000 -0.00004 -0.00004 2.90029 R9 2.07095 -0.00009 0.00000 -0.00039 -0.00039 2.07056 R10 2.07453 0.00004 0.00000 -0.00008 -0.00008 2.07445 R11 2.90537 -0.00003 0.00000 0.00022 0.00022 2.90559 R12 2.07807 0.00002 0.00000 -0.00020 -0.00020 2.07786 R13 2.07891 0.00013 0.00000 -0.00015 -0.00015 2.07876 R14 2.89451 -0.00005 0.00000 -0.00013 -0.00013 2.89437 R15 2.07393 0.00005 0.00000 0.00000 0.00000 2.07394 R16 2.07252 -0.00002 0.00000 -0.00026 -0.00026 2.07226 R17 3.49048 -0.00025 0.00000 -0.00333 -0.00332 3.48716 R18 2.92384 0.00036 0.00000 0.00111 0.00111 2.92495 R19 2.07716 0.00002 0.00000 0.00032 0.00032 2.07748 R20 3.46503 -0.00002 0.00000 -0.00215 -0.00215 3.46288 R21 2.92869 0.00008 0.00000 0.00282 0.00281 2.93150 R22 2.07078 0.00005 0.00000 0.00024 0.00024 2.07102 R23 2.06621 -0.00001 0.00000 0.00021 0.00021 2.06642 R24 2.74959 -0.00288 0.00000 -0.00611 -0.00611 2.74348 R25 2.97059 -0.00060 0.00000 0.00031 0.00029 2.97088 R26 2.07289 0.00014 0.00000 0.00006 0.00006 2.07295 R27 2.63370 -0.00479 0.00000 -0.00659 -0.00658 2.62711 R28 1.91182 -0.00172 0.00000 -0.00299 -0.00299 1.90883 R29 2.29489 0.00143 0.00000 0.00152 0.00152 2.29641 R30 2.63460 -0.00417 0.00000 -0.00546 -0.00545 2.62916 R31 2.74935 -0.00274 0.00000 -0.00433 -0.00433 2.74502 R32 1.91135 -0.00201 0.00000 -0.00280 -0.00280 1.90855 R33 2.07615 0.00012 0.00000 0.00043 0.00043 2.07659 A1 2.13558 -0.00056 0.00000 -0.00498 -0.00498 2.13060 A2 2.18287 -0.00022 0.00000 0.00456 0.00456 2.18743 A3 1.96444 0.00077 0.00000 0.00044 0.00044 1.96487 A4 1.84718 -0.00018 0.00000 -0.00587 -0.00587 1.84132 A5 2.02257 0.00048 0.00000 -0.00190 -0.00190 2.02067 A6 1.85913 -0.00019 0.00000 0.00198 0.00197 1.86110 A7 1.85598 -0.00018 0.00000 0.00313 0.00313 1.85910 A8 1.91869 -0.00005 0.00000 -0.00280 -0.00280 1.91589 A9 1.94256 0.00002 0.00000 -0.00171 -0.00171 1.94085 A10 1.85569 -0.00015 0.00000 0.00191 0.00190 1.85759 A11 1.95915 0.00002 0.00000 -0.00027 -0.00027 1.95888 A12 1.91087 0.00001 0.00000 -0.00071 -0.00071 1.91016 A13 1.91064 0.00000 0.00000 -0.00075 -0.00075 1.90989 A14 1.91645 0.00003 0.00000 0.00087 0.00087 1.91732 A15 1.90920 -0.00002 0.00000 -0.00023 -0.00023 1.90896 A16 1.85459 -0.00005 0.00000 0.00118 0.00118 1.85577 A17 1.96395 -0.00012 0.00000 -0.00176 -0.00176 1.96219 A18 1.91015 0.00006 0.00000 0.00087 0.00087 1.91101 A19 1.90251 0.00003 0.00000 -0.00014 -0.00014 1.90236 A20 1.91143 0.00003 0.00000 0.00081 0.00081 1.91224 A21 1.92197 0.00007 0.00000 -0.00019 -0.00019 1.92178 A22 1.85034 -0.00007 0.00000 0.00056 0.00056 1.85090 A23 1.98269 0.00031 0.00000 0.00086 0.00086 1.98355 A24 1.89957 -0.00013 0.00000 -0.00017 -0.00017 1.89940 A25 1.92301 -0.00004 0.00000 -0.00032 -0.00032 1.92269 A26 1.89339 -0.00004 0.00000 0.00038 0.00038 1.89377 A27 1.90188 -0.00016 0.00000 -0.00103 -0.00103 1.90085 A28 1.85904 0.00004 0.00000 0.00026 0.00026 1.85930 A29 1.94859 -0.00014 0.00000 -0.00070 -0.00070 1.94789 A30 2.02059 -0.00003 0.00000 -0.00236 -0.00235 2.01824 A31 1.90228 0.00012 0.00000 -0.00060 -0.00061 1.90167 A32 1.83590 0.00004 0.00000 0.00079 0.00077 1.83667 A33 1.87415 0.00008 0.00000 0.00190 0.00190 1.87605 A34 1.87558 -0.00006 0.00000 0.00140 0.00139 1.87697 A35 1.56978 -0.00003 0.00000 0.00269 0.00268 1.57246 A36 1.87930 0.00010 0.00000 0.00269 0.00266 1.88196 A37 1.91696 0.00008 0.00000 0.00034 0.00036 1.91732 A38 1.90956 -0.00013 0.00000 0.00040 0.00040 1.90996 A39 1.92056 -0.00012 0.00000 -0.00171 -0.00171 1.91885 A40 1.95148 -0.00001 0.00000 -0.00103 -0.00102 1.95047 A41 1.88605 0.00008 0.00000 -0.00067 -0.00067 1.88538 A42 2.01107 0.00031 0.00000 0.00169 0.00171 2.01278 A43 1.91131 -0.00001 0.00000 -0.00101 -0.00102 1.91028 A44 1.89625 -0.00008 0.00000 -0.00223 -0.00223 1.89403 A45 1.78857 -0.00058 0.00000 -0.00184 -0.00185 1.78673 A46 1.91903 0.00021 0.00000 0.00192 0.00192 1.92095 A47 1.93594 0.00014 0.00000 0.00162 0.00163 1.93757 A48 1.98494 -0.00000 0.00000 -0.00018 -0.00021 1.98473 A49 2.13138 0.00017 0.00000 0.00154 0.00154 2.13292 A50 2.06481 -0.00016 0.00000 0.00185 0.00185 2.06666 A51 2.21794 -0.00079 0.00000 -0.00159 -0.00159 2.21634 A52 1.84929 0.00141 0.00000 0.00222 0.00222 1.85151 A53 2.21584 -0.00062 0.00000 -0.00059 -0.00059 2.21525 A54 1.98255 -0.00027 0.00000 -0.00168 -0.00169 1.98086 A55 2.04994 0.00016 0.00000 0.00077 0.00077 2.05070 A56 2.12876 0.00007 0.00000 -0.00201 -0.00201 2.12675 A57 1.89947 0.00008 0.00000 0.00050 0.00049 1.89996 A58 1.98533 0.00027 0.00000 0.00101 0.00102 1.98635 A59 1.90766 0.00001 0.00000 -0.00013 -0.00013 1.90754 A60 1.79265 -0.00056 0.00000 -0.00084 -0.00085 1.79180 A61 1.93579 0.00001 0.00000 0.00029 0.00030 1.93609 A62 1.94028 0.00017 0.00000 -0.00083 -0.00083 1.93945 D1 0.00100 0.00000 0.00000 -0.00165 -0.00165 -0.00065 D2 3.11757 -0.00014 0.00000 -0.00094 -0.00094 3.11663 D3 -2.66198 0.00014 0.00000 0.05220 0.05220 -2.60979 D4 1.48094 0.00002 0.00000 0.05557 0.05557 1.53651 D5 -0.49315 0.00035 0.00000 0.05113 0.05112 -0.44202 D6 0.50543 0.00029 0.00000 0.05162 0.05162 0.55705 D7 -1.63483 0.00017 0.00000 0.05499 0.05500 -1.57983 D8 2.67427 0.00051 0.00000 0.05055 0.05055 2.72482 D9 3.12434 0.00001 0.00000 0.00526 0.00526 3.12960 D10 -1.02583 0.00007 0.00000 0.00568 0.00568 -1.02015 D11 1.00071 0.00002 0.00000 0.00627 0.00627 1.00697 D12 -1.05033 0.00006 0.00000 0.00433 0.00433 -1.04600 D13 1.08269 0.00012 0.00000 0.00475 0.00475 1.08744 D14 3.10923 0.00007 0.00000 0.00533 0.00534 3.11456 D15 1.00103 -0.00014 0.00000 0.00388 0.00388 1.00491 D16 3.13405 -0.00008 0.00000 0.00430 0.00430 3.13835 D17 -1.12260 -0.00012 0.00000 0.00488 0.00488 -1.11772 D18 3.13703 0.00003 0.00000 0.00206 0.00206 3.13908 D19 -1.01680 0.00003 0.00000 0.00251 0.00251 -1.01429 D20 0.99966 0.00000 0.00000 0.00358 0.00358 1.00324 D21 1.00718 -0.00002 0.00000 0.00254 0.00254 1.00972 D22 3.13654 -0.00002 0.00000 0.00299 0.00299 3.13953 D23 -1.13018 -0.00005 0.00000 0.00406 0.00406 -1.12612 D24 -1.02171 0.00003 0.00000 0.00076 0.00076 -1.02095 D25 1.10765 0.00003 0.00000 0.00121 0.00121 1.10886 D26 3.12412 0.00000 0.00000 0.00228 0.00228 3.12639 D27 3.09069 0.00004 0.00000 0.00332 0.00332 3.09401 D28 0.97937 -0.00002 0.00000 0.00239 0.00239 0.98175 D29 -1.05304 0.00002 0.00000 0.00235 0.00235 -1.05068 D30 0.96206 0.00002 0.00000 0.00283 0.00283 0.96489 D31 -1.14926 -0.00004 0.00000 0.00190 0.00190 -1.14736 D32 3.10152 0.00000 0.00000 0.00187 0.00187 3.10339 D33 -1.06614 0.00005 0.00000 0.00179 0.00179 -1.06435 D34 3.10573 -0.00002 0.00000 0.00086 0.00086 3.10658 D35 1.07332 0.00003 0.00000 0.00083 0.00083 1.07415 D36 -3.05490 -0.00005 0.00000 -0.00237 -0.00237 -3.05727 D37 1.12854 0.00003 0.00000 -0.00112 -0.00111 1.12742 D38 -0.98746 0.00004 0.00000 -0.00084 -0.00084 -0.98830 D39 -0.94011 -0.00004 0.00000 -0.00175 -0.00176 -0.94187 D40 -3.03986 0.00004 0.00000 -0.00050 -0.00050 -3.04036 D41 1.12733 0.00005 0.00000 -0.00022 -0.00022 1.12711 D42 1.07722 -0.00009 0.00000 -0.00180 -0.00180 1.07542 D43 -1.02253 -0.00001 0.00000 -0.00054 -0.00054 -1.02307 D44 -3.13852 -0.00000 0.00000 -0.00027 -0.00027 -3.13879 D45 -2.91373 0.00032 0.00000 0.00745 0.00745 -2.90628 D46 -0.70884 0.00022 0.00000 0.00461 0.00462 -0.70422 D47 1.28529 0.00020 0.00000 0.00740 0.00740 1.29270 D48 2.77036 -0.00027 0.00000 0.00019 0.00019 2.77055 D49 0.78361 0.00021 0.00000 0.00033 0.00034 0.78395 D50 -1.39631 -0.00021 0.00000 0.00078 0.00078 -1.39553 D51 0.61057 -0.00010 0.00000 0.00203 0.00202 0.61259 D52 -1.37618 0.00038 0.00000 0.00217 0.00217 -1.37400 D53 2.72708 -0.00004 0.00000 0.00262 0.00261 2.72970 D54 -1.38257 -0.00018 0.00000 -0.00111 -0.00111 -1.38368 D55 2.91387 0.00030 0.00000 -0.00097 -0.00096 2.91291 D56 0.73395 -0.00012 0.00000 -0.00052 -0.00052 0.73342 D57 0.61430 -0.00013 0.00000 -0.00965 -0.00967 0.60463 D58 -1.47695 -0.00010 0.00000 -0.00940 -0.00940 -1.48635 D59 2.73870 -0.00016 0.00000 -0.00902 -0.00904 2.72966 D60 1.65797 -0.00045 0.00000 0.01076 0.01075 1.66873 D61 -0.34661 0.00010 0.00000 0.01274 0.01275 -0.33386 D62 -2.46354 -0.00001 0.00000 0.01275 0.01275 -2.45079 D63 -2.53624 -0.00036 0.00000 0.01181 0.01180 -2.52444 D64 1.74237 0.00019 0.00000 0.01379 0.01379 1.75616 D65 -0.37457 0.00008 0.00000 0.01380 0.01380 -0.36077 D66 -0.44015 -0.00035 0.00000 0.00915 0.00914 -0.43100 D67 -2.44473 0.00021 0.00000 0.01113 0.01113 -2.43359 D68 1.72153 0.00009 0.00000 0.01114 0.01114 1.73267 D69 -1.88668 0.00021 0.00000 0.01160 0.01161 -1.87507 D70 0.77600 0.00019 0.00000 0.01909 0.01910 0.79511 D71 0.18746 -0.00003 0.00000 0.01002 0.01001 0.19748 D72 2.85014 -0.00004 0.00000 0.01752 0.01751 2.86766 D73 2.24688 -0.00008 0.00000 0.01177 0.01176 2.25865 D74 -1.37362 -0.00010 0.00000 0.01927 0.01926 -1.35436 D75 -0.17346 0.00003 0.00000 -0.00925 -0.00925 -0.18271 D76 1.93620 0.00009 0.00000 -0.00830 -0.00829 1.92791 D77 -2.27268 -0.00003 0.00000 -0.00960 -0.00959 -2.28228 D78 -2.31647 0.00001 0.00000 -0.00970 -0.00970 -2.32618 D79 -0.20681 0.00006 0.00000 -0.00875 -0.00875 -0.21556 D80 1.86750 -0.00005 0.00000 -0.01005 -0.01005 1.85745 D81 1.91932 0.00001 0.00000 -0.01165 -0.01165 1.90767 D82 -2.25420 0.00007 0.00000 -0.01069 -0.01069 -2.26489 D83 -0.17989 -0.00005 0.00000 -0.01199 -0.01200 -0.19189 D84 3.07228 -0.00005 0.00000 -0.00932 -0.00932 3.06296 D85 -0.08508 -0.00006 0.00000 -0.00725 -0.00725 -0.09233 D86 0.38995 -0.00013 0.00000 -0.01645 -0.01645 0.37350 D87 -2.76741 -0.00014 0.00000 -0.01438 -0.01438 -2.78179 D88 -0.07044 -0.00006 0.00000 0.00044 0.00044 -0.07000 D89 -2.71279 0.00001 0.00000 0.00655 0.00655 -2.70624 D90 3.05541 -0.00007 0.00000 0.00250 0.00249 3.05791 D91 0.41306 -0.00001 0.00000 0.00861 0.00861 0.42167 D92 2.22832 -0.00016 0.00000 0.00586 0.00585 2.23417 D93 0.17866 -0.00004 0.00000 0.00529 0.00529 0.18395 D94 -1.89250 0.00019 0.00000 0.00581 0.00581 -1.88670 D95 -1.43780 -0.00020 0.00000 0.00034 0.00033 -1.43747 D96 2.79573 -0.00008 0.00000 -0.00024 -0.00023 2.79550 D97 0.72457 0.00015 0.00000 0.00028 0.00029 0.72485 Item Value Threshold Converged? Maximum Force 0.004792 0.002500 NO RMS Force 0.000634 0.001667 YES Maximum Displacement 0.105397 0.010000 NO RMS Displacement 0.017286 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209721 0.000000 3 O 1.362852 2.252053 0.000000 4 C 1.513368 2.423040 2.394047 0.000000 5 C 2.582770 3.679528 2.802899 1.535876 0.000000 6 C 3.930191 4.927426 4.296517 2.549201 1.534769 7 C 5.135340 6.205000 5.208861 3.922499 2.553447 8 C 6.465415 7.475509 6.663488 5.117670 3.930800 9 S 7.923796 8.979647 7.921117 6.703303 5.342808 10 C 9.057226 10.069225 9.203676 7.692417 6.518693 11 C 8.554494 9.554844 8.763875 7.133936 6.139177 12 N 9.115378 10.171077 9.181105 7.763088 6.771477 13 C 8.319437 9.418199 8.253958 7.069802 6.086555 14 O 8.841871 9.960288 8.641912 7.705302 6.759246 15 N 6.989238 8.082482 6.987537 5.711878 4.716269 16 C 6.994629 8.005286 7.216338 5.582307 4.615193 17 H 2.110077 2.898691 2.871761 1.099709 2.170487 18 H 2.105061 2.564154 3.257907 1.094879 2.184959 19 H 2.828111 4.030785 2.542602 2.163296 1.095695 20 H 2.823126 3.802137 2.957740 2.164626 1.097751 21 H 4.198641 5.006555 4.833824 2.775503 2.165824 22 H 4.193791 5.173242 4.586967 2.762985 2.159804 23 H 5.235830 6.256934 5.261942 4.190094 2.755175 24 H 5.293877 6.450252 5.108755 4.231042 2.806410 25 H 6.606593 7.501579 6.996015 5.212385 4.194969 26 H 9.380681 10.317288 9.652859 7.983346 6.889529 27 H 9.983120 11.030031 10.039182 8.652312 7.426293 28 H 8.995574 9.916583 9.346783 7.520720 6.684970 29 H 10.086773 11.156435 10.105929 8.750486 7.717836 30 H 6.305054 7.402071 6.259577 5.103018 4.229325 31 H 6.702406 7.618771 7.105189 5.227379 4.534286 32 H 1.874601 2.267056 0.973485 3.211142 3.747258 6 7 8 9 10 6 C 0.000000 7 C 1.537572 0.000000 8 C 2.568927 1.531636 0.000000 9 S 4.211881 2.798677 1.845325 0.000000 10 C 5.147850 4.034896 2.602776 1.832479 0.000000 11 C 4.700076 3.916684 2.537810 2.739548 1.551281 12 N 5.461090 4.674711 3.561658 3.561442 2.537869 13 C 4.968516 4.266145 3.575837 3.821913 3.436346 14 O 5.818938 5.159402 4.676388 4.803401 4.510165 15 N 3.579548 2.982733 2.514184 3.297071 3.375188 16 C 3.191613 2.606356 1.547819 2.702212 2.549959 17 H 2.794529 4.222473 5.267984 6.940868 7.741125 18 H 2.796154 4.233711 5.249844 6.898935 7.786763 19 H 2.167565 2.782210 4.229693 5.460019 6.705977 20 H 2.162976 2.780649 4.198033 5.391069 6.751131 21 H 1.099558 2.169188 2.781611 4.478886 5.256542 22 H 1.100033 2.176526 2.833950 4.570240 5.204494 23 H 2.158182 1.097479 2.148808 2.911463 4.427019 24 H 2.174618 1.096594 2.153394 2.985737 4.290142 25 H 2.780542 2.156047 1.099355 2.415196 2.854723 26 H 5.472684 4.488090 3.003513 2.433762 1.095937 27 H 6.111966 4.908645 3.576763 2.426329 1.093503 28 H 5.179661 4.626350 3.204038 3.602424 2.165828 29 H 6.424738 5.541079 4.391732 4.040670 2.839095 30 H 3.306939 3.041968 3.038545 4.060477 4.345823 31 H 3.066527 3.017681 2.174228 3.656500 3.363073 32 H 5.251796 6.153842 7.620385 8.843939 10.161143 11 12 13 14 15 11 C 0.000000 12 N 1.451786 0.000000 13 C 2.379900 1.390208 0.000000 14 O 3.549606 2.332853 1.215209 0.000000 15 N 2.362796 2.222623 1.391289 2.333202 0.000000 16 C 1.572120 2.357388 2.378474 3.548256 1.452601 17 H 6.975467 7.471894 6.712195 7.269970 5.418834 18 H 7.269365 8.058921 7.530098 8.281919 6.159170 19 H 6.291499 6.708688 5.839884 6.342859 4.547088 20 H 6.613119 7.352751 6.757876 7.473810 5.401743 21 H 4.879848 5.857077 5.591039 6.554436 4.241440 22 H 4.437156 5.028015 4.440920 5.231333 3.082250 23 H 4.645982 5.496811 5.183254 6.064047 3.981294 24 H 4.103939 4.532963 3.856625 4.555126 2.657104 25 H 2.903689 4.181742 4.428799 5.589659 3.414337 26 H 2.183402 3.386867 4.392977 5.508761 4.227995 27 H 2.204449 2.641102 3.635261 4.522403 3.933963 28 H 1.096960 2.098480 3.169536 4.284595 3.182807 29 H 2.165922 1.010111 2.071059 2.625964 3.144910 30 H 3.315772 3.128401 2.062330 2.618018 1.009959 31 H 2.216612 3.011036 3.044186 4.141988 2.113772 32 H 9.736639 10.140738 9.189566 9.534695 7.940424 16 17 18 19 20 16 C 0.000000 17 H 5.420733 0.000000 18 H 5.779646 1.757643 0.000000 19 H 4.777710 2.511865 3.081095 0.000000 20 H 5.178545 3.074295 2.542593 1.755533 0.000000 21 H 3.501157 3.122506 2.572315 3.072967 2.514796 22 H 2.876462 2.554734 3.093305 2.520297 3.066355 23 H 3.524316 4.733846 4.418607 3.069505 2.528827 24 H 2.837709 4.421741 4.778959 2.587625 3.136316 25 H 2.151765 5.433135 5.112192 4.737492 4.361865 26 H 3.133266 8.087612 7.928906 7.231021 7.048297 27 H 3.415727 8.681933 8.806774 7.512897 7.647597 28 H 2.216247 7.311899 7.526719 6.959129 7.186282 29 H 3.321225 8.468481 9.054686 7.617818 8.259467 30 H 2.162997 4.702676 5.665686 3.938397 5.043563 31 H 1.098883 4.952284 5.304527 4.843400 5.206645 32 H 8.189691 3.658334 3.947790 3.495963 3.785780 21 22 23 24 25 21 H 0.000000 22 H 1.757235 0.000000 23 H 2.524949 3.073027 0.000000 24 H 3.078971 2.524815 1.758352 0.000000 25 H 2.540340 3.144231 2.497959 3.057911 0.000000 26 H 5.359923 5.603125 4.760567 4.960366 2.837868 27 H 6.299476 6.142311 5.261006 4.997523 3.926457 28 H 5.167809 4.847564 5.350516 4.969221 3.234205 29 H 6.816149 6.026785 6.288030 5.351481 4.985081 30 H 4.113011 2.643430 4.093579 2.580311 3.915151 31 H 3.177899 2.534545 3.972996 3.425263 2.363668 32 H 5.736271 5.544883 6.145138 6.040867 7.934697 26 27 28 29 30 26 H 0.000000 27 H 1.771566 0.000000 28 H 2.303658 2.786908 0.000000 29 H 3.657673 2.540665 2.648413 0.000000 30 H 5.156670 4.933359 4.030464 4.027277 0.000000 31 H 3.698238 4.283337 2.366211 3.989899 2.478329 32 H 10.604210 10.989972 10.318558 11.060107 7.193585 31 32 31 H 0.000000 32 H 8.069397 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.244757 0.269013 0.114144 2 8 0 6.294033 0.093476 0.690018 3 8 0 5.191749 0.669688 -1.187399 4 6 0 3.871404 0.112484 0.730327 5 6 0 2.756287 -0.332144 -0.227659 6 6 0 1.404575 -0.481154 0.483807 7 6 0 0.284145 -0.922787 -0.472083 8 6 0 -1.063392 -1.144256 0.221462 9 16 0 -2.327835 -1.808637 -0.946873 10 6 0 -3.649584 -1.434224 0.265881 11 6 0 -3.252534 -0.135270 1.015243 12 7 0 -3.826206 1.088064 0.484170 13 6 0 -2.909538 1.891083 -0.184828 14 8 0 -3.141595 2.922528 -0.783997 15 7 0 -1.669131 1.284447 -0.014340 16 6 0 -1.709684 0.115435 0.846946 17 1 0 3.613611 1.084330 1.175769 18 1 0 3.981900 -0.590175 1.562686 19 1 0 2.668402 0.391278 -1.045880 20 1 0 3.031966 -1.288901 -0.689909 21 1 0 1.498933 -1.209629 1.302005 22 1 0 1.141917 0.476166 0.957751 23 1 0 0.583155 -1.859532 -0.959486 24 1 0 0.155301 -0.182713 -1.270961 25 1 0 -0.934488 -1.883980 1.024440 26 1 0 -3.746724 -2.261681 0.977889 27 1 0 -4.603323 -1.324644 -0.257686 28 1 0 -3.519678 -0.247836 2.073205 29 1 0 -4.801859 1.160314 0.232766 30 1 0 -0.850108 1.872046 -0.077177 31 1 0 -1.237395 0.322003 1.817418 32 1 0 6.119000 0.758946 -1.470088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9330179 0.1687856 0.1542562 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1217.2398147189 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10229658 A.U. after 12 cycles Convg = 0.5191D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002993625 RMS 0.000427870 Step number 20 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 1.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00060 0.00226 0.00231 0.00232 0.00244 Eigenvalues --- 0.00417 0.00652 0.00739 0.02252 0.02487 Eigenvalues --- 0.02956 0.03396 0.03431 0.03454 0.03595 Eigenvalues --- 0.03773 0.03873 0.03977 0.04126 0.04209 Eigenvalues --- 0.04415 0.04713 0.04737 0.04743 0.04866 Eigenvalues --- 0.05021 0.05356 0.05930 0.06005 0.06138 Eigenvalues --- 0.07268 0.08210 0.08277 0.08360 0.08498 Eigenvalues --- 0.08864 0.10196 0.10868 0.10995 0.12141 Eigenvalues --- 0.12164 0.12312 0.13502 0.13663 0.14110 Eigenvalues --- 0.14354 0.17946 0.18393 0.18564 0.21859 Eigenvalues --- 0.21937 0.22138 0.22270 0.22714 0.24392 Eigenvalues --- 0.24904 0.25070 0.25257 0.26334 0.26532 Eigenvalues --- 0.27098 0.27437 0.27579 0.27809 0.27872 Eigenvalues --- 0.28569 0.34169 0.34303 0.34340 0.34367 Eigenvalues --- 0.34373 0.34387 0.34394 0.34419 0.34431 Eigenvalues --- 0.34473 0.34503 0.34554 0.34631 0.38229 Eigenvalues --- 0.42244 0.51727 0.60287 0.61288 0.65361 Eigenvalues --- 0.69256 0.72065 0.86268 0.95552 1.04948 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.541 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.39986 -0.39986 Cosine: 0.997 > 0.970 Length: 1.031 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.02450380 RMS(Int)= 0.00078456 Iteration 2 RMS(Cart)= 0.00100589 RMS(Int)= 0.00007691 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00007691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007691 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28604 0.00098 -0.00039 0.00069 0.00030 2.28634 R2 2.57542 -0.00299 0.00219 -0.00280 -0.00061 2.57481 R3 2.85985 0.00105 -0.00249 0.00182 -0.00067 2.85918 R4 1.83962 0.00238 -0.00257 0.00261 0.00004 1.83967 R5 2.90239 -0.00015 0.00064 -0.00041 0.00023 2.90261 R6 2.07815 0.00022 0.00003 0.00082 0.00085 2.07900 R7 2.06902 -0.00004 -0.00018 -0.00065 -0.00083 2.06819 R8 2.90029 -0.00004 -0.00002 -0.00027 -0.00028 2.90001 R9 2.07056 -0.00001 -0.00016 -0.00007 -0.00023 2.07034 R10 2.07445 0.00011 -0.00003 0.00054 0.00051 2.07495 R11 2.90559 -0.00005 0.00009 -0.00032 -0.00023 2.90536 R12 2.07786 0.00005 -0.00008 0.00010 0.00002 2.07789 R13 2.07876 0.00017 -0.00006 0.00035 0.00029 2.07905 R14 2.89437 0.00015 -0.00005 0.00040 0.00034 2.89472 R15 2.07394 0.00006 0.00000 0.00016 0.00016 2.07409 R16 2.07226 0.00007 -0.00010 -0.00002 -0.00012 2.07214 R17 3.48716 0.00022 -0.00133 0.00076 -0.00056 3.48660 R18 2.92495 0.00008 0.00044 -0.00096 -0.00052 2.92444 R19 2.07748 -0.00010 0.00013 -0.00027 -0.00014 2.07734 R20 3.46288 0.00028 -0.00086 0.00104 0.00019 3.46307 R21 2.93150 -0.00014 0.00112 0.00089 0.00201 2.93350 R22 2.07102 -0.00002 0.00010 -0.00027 -0.00018 2.07084 R23 2.06642 -0.00006 0.00008 -0.00002 0.00007 2.06649 R24 2.74348 -0.00098 -0.00244 -0.00117 -0.00368 2.73980 R25 2.97088 -0.00036 0.00012 -0.00021 -0.00019 2.97068 R26 2.07295 0.00012 0.00003 -0.00009 -0.00007 2.07289 R27 2.62711 -0.00253 -0.00263 -0.00166 -0.00426 2.62285 R28 1.90883 -0.00037 -0.00119 0.00005 -0.00114 1.90769 R29 2.29641 0.00104 0.00061 0.00074 0.00135 2.29776 R30 2.62916 -0.00195 -0.00218 -0.00118 -0.00326 2.62589 R31 2.74502 -0.00095 -0.00173 -0.00058 -0.00228 2.74274 R32 1.90855 -0.00070 -0.00112 -0.00033 -0.00145 1.90710 R33 2.07659 0.00007 0.00017 0.00028 0.00046 2.07705 A1 2.13060 0.00043 -0.00199 0.00169 -0.00030 2.13030 A2 2.18743 -0.00058 0.00182 -0.00040 0.00142 2.18885 A3 1.96487 0.00014 0.00017 -0.00141 -0.00124 1.96363 A4 1.84132 0.00068 -0.00235 0.00258 0.00023 1.84155 A5 2.02067 0.00017 -0.00076 -0.00195 -0.00271 2.01796 A6 1.86110 -0.00010 0.00079 -0.00016 0.00062 1.86172 A7 1.85910 -0.00024 0.00125 -0.00031 0.00094 1.86005 A8 1.91589 0.00004 -0.00112 -0.00102 -0.00215 1.91374 A9 1.94085 0.00026 -0.00068 0.00300 0.00232 1.94317 A10 1.85759 -0.00018 0.00076 0.00054 0.00130 1.85888 A11 1.95888 0.00007 -0.00011 0.00084 0.00073 1.95961 A12 1.91016 0.00004 -0.00029 0.00010 -0.00018 1.90997 A13 1.90989 -0.00000 -0.00030 -0.00017 -0.00047 1.90942 A14 1.91732 -0.00003 0.00035 0.00015 0.00050 1.91782 A15 1.90896 -0.00003 -0.00009 -0.00055 -0.00064 1.90832 A16 1.85577 -0.00006 0.00047 -0.00045 0.00002 1.85579 A17 1.96219 0.00011 -0.00070 0.00019 -0.00051 1.96168 A18 1.91101 -0.00003 0.00035 -0.00021 0.00014 1.91115 A19 1.90236 -0.00004 -0.00006 -0.00009 -0.00014 1.90222 A20 1.91224 -0.00006 0.00032 0.00002 0.00034 1.91258 A21 1.92178 0.00005 -0.00008 0.00066 0.00059 1.92237 A22 1.85090 -0.00004 0.00022 -0.00064 -0.00041 1.85049 A23 1.98355 0.00025 0.00034 0.00102 0.00137 1.98492 A24 1.89940 -0.00011 -0.00007 -0.00061 -0.00068 1.89872 A25 1.92269 -0.00003 -0.00013 0.00026 0.00014 1.92283 A26 1.89377 -0.00005 0.00015 -0.00002 0.00013 1.89390 A27 1.90085 -0.00007 -0.00041 -0.00067 -0.00108 1.89977 A28 1.85930 0.00001 0.00010 -0.00005 0.00005 1.85935 A29 1.94789 -0.00021 -0.00028 -0.00165 -0.00193 1.94597 A30 2.01824 0.00015 -0.00094 -0.00005 -0.00098 2.01727 A31 1.90167 0.00012 -0.00024 0.00175 0.00151 1.90318 A32 1.83667 -0.00001 0.00031 -0.00220 -0.00193 1.83475 A33 1.87605 0.00010 0.00076 0.00129 0.00206 1.87811 A34 1.87697 -0.00016 0.00056 0.00095 0.00151 1.87848 A35 1.57246 -0.00011 0.00107 0.00011 0.00116 1.57362 A36 1.88196 0.00002 0.00106 0.00041 0.00141 1.88337 A37 1.91732 0.00005 0.00014 0.00002 0.00019 1.91751 A38 1.90996 -0.00014 0.00016 -0.00126 -0.00108 1.90888 A39 1.91885 -0.00000 -0.00068 0.00050 -0.00018 1.91866 A40 1.95047 0.00001 -0.00041 -0.00027 -0.00065 1.94982 A41 1.88538 0.00007 -0.00027 0.00058 0.00031 1.88569 A42 2.01278 0.00003 0.00068 0.00168 0.00241 2.01519 A43 1.91028 0.00010 -0.00041 -0.00009 -0.00054 1.90974 A44 1.89403 0.00001 -0.00089 -0.00007 -0.00096 1.89306 A45 1.78673 -0.00033 -0.00074 -0.00103 -0.00180 1.78493 A46 1.92095 0.00023 0.00077 0.00013 0.00088 1.92183 A47 1.93757 -0.00005 0.00065 -0.00073 -0.00004 1.93753 A48 1.98473 0.00012 -0.00008 -0.00323 -0.00352 1.98121 A49 2.13292 0.00022 0.00062 -0.00597 -0.00562 2.12730 A50 2.06666 -0.00028 0.00074 -0.00841 -0.00791 2.05875 A51 2.21634 -0.00030 -0.00064 -0.00196 -0.00269 2.21365 A52 1.85151 0.00062 0.00089 0.00373 0.00479 1.85629 A53 2.21525 -0.00032 -0.00024 -0.00176 -0.00208 2.21316 A54 1.98086 -0.00005 -0.00068 -0.00459 -0.00557 1.97529 A55 2.05070 -0.00010 0.00031 -0.01085 -0.01115 2.03955 A56 2.12675 0.00014 -0.00080 -0.01019 -0.01158 2.11516 A57 1.89996 0.00007 0.00020 -0.00071 -0.00055 1.89941 A58 1.98635 0.00007 0.00041 -0.00330 -0.00289 1.98346 A59 1.90754 0.00003 -0.00005 0.00202 0.00198 1.90952 A60 1.79180 -0.00035 -0.00034 -0.00008 -0.00040 1.79140 A61 1.93609 -0.00008 0.00012 -0.00167 -0.00155 1.93454 A62 1.93945 0.00024 -0.00033 0.00343 0.00310 1.94255 D1 -0.00065 0.00006 -0.00066 0.00033 -0.00033 -0.00098 D2 3.11663 -0.00015 -0.00038 -0.00450 -0.00487 3.11176 D3 -2.60979 0.00009 0.02087 0.06340 0.08427 -2.52552 D4 1.53651 -0.00000 0.02222 0.06613 0.08836 1.62487 D5 -0.44202 0.00036 0.02044 0.06573 0.08617 -0.35585 D6 0.55705 0.00029 0.02064 0.06838 0.08903 0.64608 D7 -1.57983 0.00020 0.02199 0.07112 0.09311 -1.48672 D8 2.72482 0.00056 0.02021 0.07072 0.09093 2.81574 D9 3.12960 -0.00002 0.00210 0.00125 0.00335 3.13295 D10 -1.02015 0.00002 0.00227 0.00208 0.00435 -1.01580 D11 1.00697 -0.00003 0.00251 0.00150 0.00400 1.01098 D12 -1.04600 0.00000 0.00173 -0.00114 0.00060 -1.04540 D13 1.08744 0.00005 0.00190 -0.00030 0.00160 1.08905 D14 3.11456 -0.00000 0.00213 -0.00088 0.00125 3.11582 D15 1.00491 -0.00004 0.00155 0.00071 0.00226 1.00717 D16 3.13835 0.00000 0.00172 0.00155 0.00326 -3.14157 D17 -1.11772 -0.00004 0.00195 0.00097 0.00292 -1.11480 D18 3.13908 0.00006 0.00082 0.00234 0.00316 -3.14094 D19 -1.01429 0.00005 0.00100 0.00235 0.00335 -1.01094 D20 1.00324 -0.00004 0.00143 0.00142 0.00285 1.00610 D21 1.00972 -0.00002 0.00101 0.00152 0.00254 1.01226 D22 3.13953 -0.00003 0.00120 0.00153 0.00273 -3.14093 D23 -1.12612 -0.00012 0.00162 0.00061 0.00223 -1.12389 D24 -1.02095 0.00009 0.00030 0.00230 0.00260 -1.01835 D25 1.10886 0.00007 0.00048 0.00231 0.00280 1.11166 D26 3.12639 -0.00002 0.00091 0.00139 0.00230 3.12869 D27 3.09401 -0.00003 0.00133 0.00127 0.00259 3.09660 D28 0.98175 -0.00005 0.00095 0.00106 0.00201 0.98377 D29 -1.05068 0.00003 0.00094 0.00132 0.00226 -1.04842 D30 0.96489 -0.00003 0.00113 0.00138 0.00251 0.96741 D31 -1.14736 -0.00005 0.00076 0.00118 0.00193 -1.14543 D32 3.10339 0.00003 0.00075 0.00144 0.00219 3.10557 D33 -1.06435 0.00002 0.00071 0.00176 0.00247 -1.06187 D34 3.10658 0.00001 0.00034 0.00155 0.00190 3.10848 D35 1.07415 0.00008 0.00033 0.00182 0.00215 1.07629 D36 -3.05727 -0.00001 -0.00095 -0.00119 -0.00215 -3.05942 D37 1.12742 0.00006 -0.00045 0.00308 0.00264 1.13006 D38 -0.98830 0.00007 -0.00034 0.00052 0.00018 -0.98811 D39 -0.94187 -0.00003 -0.00070 -0.00132 -0.00203 -0.94390 D40 -3.04036 0.00004 -0.00020 0.00295 0.00276 -3.03760 D41 1.12711 0.00005 -0.00009 0.00039 0.00030 1.12741 D42 1.07542 -0.00008 -0.00072 -0.00175 -0.00247 1.07295 D43 -1.02307 -0.00001 -0.00022 0.00253 0.00232 -1.02075 D44 -3.13879 -0.00001 -0.00011 -0.00003 -0.00014 -3.13893 D45 -2.90628 0.00007 0.00298 -0.00102 0.00197 -2.90431 D46 -0.70422 0.00012 0.00185 -0.00364 -0.00177 -0.70599 D47 1.29270 -0.00003 0.00296 -0.00302 -0.00005 1.29265 D48 2.77055 -0.00022 0.00008 0.00689 0.00697 2.77752 D49 0.78395 0.00012 0.00014 0.00931 0.00945 0.79340 D50 -1.39553 -0.00026 0.00031 0.00564 0.00595 -1.38959 D51 0.61259 -0.00004 0.00081 0.01071 0.01152 0.62411 D52 -1.37400 0.00030 0.00087 0.01313 0.01400 -1.36000 D53 2.72970 -0.00008 0.00105 0.00947 0.01050 2.74019 D54 -1.38368 -0.00008 -0.00044 0.00985 0.00942 -1.37426 D55 2.91291 0.00027 -0.00038 0.01228 0.01190 2.92481 D56 0.73342 -0.00012 -0.00021 0.00861 0.00840 0.74182 D57 0.60463 -0.00006 -0.00387 -0.00429 -0.00818 0.59645 D58 -1.48635 -0.00010 -0.00376 -0.00515 -0.00892 -1.49527 D59 2.72966 -0.00012 -0.00361 -0.00511 -0.00875 2.72091 D60 1.66873 -0.00034 0.00430 0.01077 0.01504 1.68376 D61 -0.33386 -0.00001 0.00510 0.01111 0.01622 -0.31765 D62 -2.45079 -0.00001 0.00510 0.01209 0.01719 -2.43360 D63 -2.52444 -0.00026 0.00472 0.01132 0.01601 -2.50843 D64 1.75616 0.00007 0.00551 0.01166 0.01718 1.77334 D65 -0.36077 0.00006 0.00552 0.01265 0.01816 -0.34261 D66 -0.43100 -0.00018 0.00366 0.01222 0.01585 -0.41515 D67 -2.43359 0.00015 0.00445 0.01256 0.01703 -2.41656 D68 1.73267 0.00015 0.00446 0.01354 0.01800 1.75067 D69 -1.87507 0.00005 0.00464 0.01437 0.01901 -1.85606 D70 0.79511 0.00009 0.00764 -0.02708 -0.01941 0.77570 D71 0.19748 -0.00003 0.00400 0.01443 0.01838 0.21586 D72 2.86766 0.00000 0.00700 -0.02701 -0.02003 2.84763 D73 2.25865 -0.00016 0.00470 0.01311 0.01777 2.27642 D74 -1.35436 -0.00013 0.00770 -0.02834 -0.02064 -1.37500 D75 -0.18271 0.00003 -0.00370 -0.01409 -0.01779 -0.20050 D76 1.92791 -0.00004 -0.00331 -0.01828 -0.02160 1.90630 D77 -2.28228 0.00000 -0.00384 -0.01510 -0.01893 -2.30121 D78 -2.32618 0.00013 -0.00388 -0.01543 -0.01933 -2.34551 D79 -0.21556 0.00006 -0.00350 -0.01962 -0.02314 -0.23870 D80 1.85745 0.00011 -0.00402 -0.01644 -0.02047 1.83697 D81 1.90767 0.00007 -0.00466 -0.01469 -0.01936 1.88832 D82 -2.26489 -0.00000 -0.00428 -0.01888 -0.02317 -2.28806 D83 -0.19189 0.00004 -0.00480 -0.01570 -0.02050 -0.21239 D84 3.06296 0.00014 -0.00373 -0.00386 -0.00757 3.05539 D85 -0.09233 0.00001 -0.00290 -0.00323 -0.00611 -0.09844 D86 0.37350 -0.00004 -0.00658 0.03525 0.02861 0.40211 D87 -2.78179 -0.00016 -0.00575 0.03588 0.03007 -2.75172 D88 -0.07000 -0.00006 0.00017 -0.01110 -0.01089 -0.08090 D89 -2.70624 -0.00008 0.00262 0.03935 0.04190 -2.66434 D90 3.05791 -0.00019 0.00100 -0.01047 -0.00944 3.04846 D91 0.42167 -0.00021 0.00344 0.03998 0.04335 0.46502 D92 2.23417 -0.00008 0.00234 0.01688 0.01913 2.25330 D93 0.18395 0.00001 0.00211 0.01938 0.02142 0.20537 D94 -1.88670 0.00019 0.00232 0.01977 0.02201 -1.86468 D95 -1.43747 -0.00014 0.00013 -0.03615 -0.03598 -1.47344 D96 2.79550 -0.00005 -0.00009 -0.03366 -0.03368 2.76182 D97 0.72485 0.00013 0.00011 -0.03326 -0.03309 0.69176 Item Value Threshold Converged? Maximum Force 0.002994 0.002500 NO RMS Force 0.000428 0.001667 YES Maximum Displacement 0.142552 0.010000 NO RMS Displacement 0.024451 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209880 0.000000 3 O 1.362529 2.251715 0.000000 4 C 1.513012 2.423728 2.392497 0.000000 5 C 2.580369 3.661149 2.828795 1.535996 0.000000 6 C 3.928900 4.916500 4.310060 2.549802 1.534620 7 C 5.132382 6.183948 5.234107 3.922520 2.552785 8 C 6.464578 7.460807 6.682876 5.119438 3.931250 9 S 7.918775 8.953411 7.946781 6.702157 5.340173 10 C 9.057280 10.058111 9.218657 7.696080 6.519530 11 C 8.553644 9.554693 8.761090 7.135947 6.138998 12 N 9.116617 10.180044 9.169984 7.766967 6.775594 13 C 8.324500 9.436771 8.236534 7.078719 6.092505 14 O 8.850984 9.988505 8.619415 7.718358 6.769156 15 N 6.995298 8.100146 6.972349 5.723919 4.720877 16 C 6.994388 8.008097 7.210166 5.585740 4.615060 17 H 2.110564 2.931644 2.827667 1.100160 2.169356 18 H 2.105148 2.552549 3.270160 1.094441 2.186394 19 H 2.823097 4.019556 2.549755 2.163179 1.095576 20 H 2.821546 3.760949 3.023758 2.164586 1.098018 21 H 4.198281 4.990053 4.856622 2.774862 2.165805 22 H 4.193273 5.181411 4.572841 2.764942 2.159679 23 H 5.232253 6.220430 5.310335 4.188792 2.754724 24 H 5.289215 6.433577 5.122585 4.231121 2.804730 25 H 6.609588 7.486337 7.025458 5.216285 4.198253 26 H 9.391274 10.313312 9.683242 7.996772 6.899225 27 H 9.977298 11.014005 10.046221 8.651117 7.422039 28 H 8.989390 9.913179 9.336465 7.516373 6.678011 29 H 10.084392 11.161365 10.091522 8.751292 7.717144 30 H 6.320447 7.434697 6.244968 5.122807 4.245714 31 H 6.700612 7.627059 7.087938 5.228533 4.531862 32 H 1.874498 2.266750 0.973509 3.209995 3.764790 6 7 8 9 10 6 C 0.000000 7 C 1.537448 0.000000 8 C 2.570124 1.531818 0.000000 9 S 4.211125 2.796756 1.845028 0.000000 10 C 5.150647 4.035165 2.604145 1.832579 0.000000 11 C 4.700617 3.917035 2.537002 2.741843 1.552343 12 N 5.464598 4.682732 3.566224 3.573799 2.539089 13 C 4.974141 4.271459 3.575556 3.818915 3.423782 14 O 5.827695 5.167845 4.677926 4.801103 4.496346 15 N 3.587196 2.981544 2.510586 3.281222 3.361844 16 C 3.193446 2.605476 1.547546 2.699793 2.550250 17 H 2.793355 4.221775 5.268350 6.938984 7.743449 18 H 2.799815 4.235913 5.255265 6.901547 7.795942 19 H 2.167710 2.782972 4.230126 5.457051 6.704893 20 H 2.162571 2.778244 4.197478 5.386796 6.750883 21 H 1.099569 2.169339 2.784499 4.480829 5.263294 22 H 1.100185 2.176959 2.834876 4.569651 5.207047 23 H 2.157630 1.097562 2.149125 2.910162 4.427581 24 H 2.174563 1.096531 2.152710 2.981127 4.287192 25 H 2.783362 2.157265 1.099282 2.416525 2.857625 26 H 5.484104 4.494438 3.010675 2.433931 1.095843 27 H 6.110635 4.905095 3.575669 2.425602 1.093539 28 H 5.172658 4.618736 3.194630 3.598290 2.166018 29 H 6.423874 5.542013 4.389139 4.042521 2.829951 30 H 3.322425 3.053863 3.041287 4.056071 4.334739 31 H 3.066181 3.015601 2.175632 3.657640 3.369221 32 H 5.261788 6.172832 7.635667 8.863685 10.172836 11 12 13 14 15 11 C 0.000000 12 N 1.449838 0.000000 13 C 2.373654 1.387953 0.000000 14 O 3.543656 2.329875 1.215923 0.000000 15 N 2.361418 2.223432 1.389562 2.331054 0.000000 16 C 1.572017 2.354127 2.371677 3.542132 1.451394 17 H 6.976238 7.473169 6.720815 7.282855 5.433125 18 H 7.275662 8.065490 7.541817 8.297154 6.176291 19 H 6.291040 6.714111 5.846454 6.353789 4.548765 20 H 6.611929 7.357139 6.761962 7.481868 5.402007 21 H 4.881565 5.859447 5.595992 6.562046 4.251561 22 H 4.437725 5.029118 4.447099 5.240290 3.095619 23 H 4.646258 5.506572 5.188631 6.073103 3.977709 24 H 4.105011 4.544618 3.864840 4.566972 2.652423 25 H 2.899003 4.179545 4.424899 5.587699 3.413221 26 H 2.184136 3.383437 4.382471 5.496137 4.223031 27 H 2.204954 2.640007 3.613417 4.496705 3.910361 28 H 1.096925 2.097387 3.170060 4.286046 3.189431 29 H 2.160408 1.009506 2.063805 2.618016 3.137887 30 H 3.306241 3.117010 2.053397 2.610882 1.009191 31 H 2.215574 2.997666 3.030912 4.128227 2.115082 32 H 9.733361 10.130652 9.174272 9.515312 7.926746 16 17 18 19 20 16 C 0.000000 17 H 5.422832 0.000000 18 H 5.788760 1.758505 0.000000 19 H 4.775375 2.510759 3.081743 0.000000 20 H 5.177549 3.073681 2.543050 1.755662 0.000000 21 H 3.506465 3.119591 2.575180 3.073092 2.515446 22 H 2.878438 2.554682 3.099040 2.519620 3.066217 23 H 3.523679 4.732227 4.418039 3.071793 2.526179 24 H 2.834658 4.422127 4.780912 2.587307 3.131839 25 H 2.152609 5.434555 5.120006 4.740416 4.365339 26 H 3.141570 8.099667 7.948449 7.238084 7.056627 27 H 3.410794 8.678995 8.812239 7.505417 7.642873 28 H 2.216098 7.307751 7.525705 6.953431 7.177194 29 H 3.314210 8.468128 9.058536 7.618119 8.257810 30 H 2.154555 4.721467 5.688160 3.954078 5.057980 31 H 1.099125 4.949995 5.313738 4.836773 5.205662 32 H 8.183483 3.625951 3.957334 3.498658 3.834283 21 22 23 24 25 21 H 0.000000 22 H 1.757092 0.000000 23 H 2.523846 3.073103 0.000000 24 H 3.079111 2.526165 1.758404 0.000000 25 H 2.545332 3.145463 2.499632 3.058147 0.000000 26 H 5.376177 5.614547 4.765906 4.962593 2.848225 27 H 6.303698 6.139977 5.259138 4.988819 3.929197 28 H 5.159965 4.842871 5.340949 4.965152 3.217190 29 H 6.814887 6.025393 6.289854 5.355225 4.977273 30 H 4.127209 2.659414 4.105553 2.593529 3.917416 31 H 3.184068 2.530925 3.972841 3.419393 2.369384 32 H 5.754677 5.533344 6.183254 6.049677 7.959747 26 27 28 29 30 26 H 0.000000 27 H 1.771718 0.000000 28 H 2.300590 2.793394 0.000000 29 H 3.643176 2.528538 2.650114 0.000000 30 H 5.153039 4.912118 4.023580 4.012075 0.000000 31 H 3.716377 4.284274 2.366391 3.977855 2.462674 32 H 10.631010 10.993623 10.308482 11.046364 7.182698 31 32 31 H 0.000000 32 H 8.054016 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.245252 0.264301 0.112361 2 8 0 6.295855 0.004427 0.653202 3 8 0 5.188739 0.784556 -1.145664 4 6 0 3.875357 0.100407 0.733434 5 6 0 2.758273 -0.334020 -0.227128 6 6 0 1.407044 -0.488326 0.483806 7 6 0 0.287012 -0.924025 -0.475069 8 6 0 -1.062355 -1.147942 0.214523 9 16 0 -2.323275 -1.801499 -0.963216 10 6 0 -3.650792 -1.431919 0.244862 11 6 0 -3.250836 -0.144587 1.014655 12 7 0 -3.825429 1.087225 0.510163 13 6 0 -2.914901 1.886365 -0.167132 14 8 0 -3.152127 2.923005 -0.756683 15 7 0 -1.675309 1.274950 -0.024059 16 6 0 -1.709329 0.110349 0.841441 17 1 0 3.616940 1.068513 1.187685 18 1 0 3.989558 -0.609589 1.558458 19 1 0 2.670941 0.396567 -1.038856 20 1 0 3.032363 -1.287337 -0.697986 21 1 0 1.501943 -1.222039 1.297263 22 1 0 1.144424 0.465807 0.964500 23 1 0 0.586327 -1.858454 -0.966898 24 1 0 0.159304 -0.179881 -1.270256 25 1 0 -0.937386 -1.891633 1.014353 26 1 0 -3.759867 -2.267451 0.945477 27 1 0 -4.599319 -1.308257 -0.285072 28 1 0 -3.511236 -0.276993 2.071964 29 1 0 -4.798794 1.154714 0.251108 30 1 0 -0.864222 1.874241 -0.062211 31 1 0 -1.236192 0.319645 1.811190 32 1 0 6.114706 0.871396 -1.433352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9340945 0.1688202 0.1541159 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1217.4180196352 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10238249 A.U. after 12 cycles Convg = 0.9556D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002663842 RMS 0.000316014 Step number 21 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00224 0.00230 0.00231 0.00246 Eigenvalues --- 0.00375 0.00420 0.00726 0.02249 0.02497 Eigenvalues --- 0.03023 0.03394 0.03432 0.03451 0.03625 Eigenvalues --- 0.03792 0.03837 0.03983 0.04117 0.04213 Eigenvalues --- 0.04421 0.04716 0.04737 0.04743 0.04862 Eigenvalues --- 0.05023 0.05377 0.05948 0.06004 0.06149 Eigenvalues --- 0.07224 0.08216 0.08272 0.08337 0.08502 Eigenvalues --- 0.08813 0.10135 0.10875 0.11004 0.12146 Eigenvalues --- 0.12160 0.12319 0.13213 0.13578 0.13831 Eigenvalues --- 0.14271 0.17752 0.18397 0.18534 0.21847 Eigenvalues --- 0.21928 0.22138 0.22225 0.22630 0.24397 Eigenvalues --- 0.24805 0.24943 0.25276 0.26314 0.26492 Eigenvalues --- 0.27051 0.27420 0.27568 0.27804 0.27889 Eigenvalues --- 0.28550 0.34166 0.34303 0.34336 0.34358 Eigenvalues --- 0.34373 0.34382 0.34396 0.34418 0.34442 Eigenvalues --- 0.34470 0.34500 0.34549 0.34630 0.38241 Eigenvalues --- 0.42227 0.50154 0.53606 0.61193 0.63986 Eigenvalues --- 0.70252 0.72819 0.92108 0.96320 1.10935 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.769 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.07379 -0.07379 Cosine: 0.982 > 0.970 Length: 1.018 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01577297 RMS(Int)= 0.00020950 Iteration 2 RMS(Cart)= 0.00025124 RMS(Int)= 0.00006980 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006980 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28634 0.00084 0.00002 0.00019 0.00021 2.28655 R2 2.57481 -0.00266 -0.00005 -0.00136 -0.00141 2.57340 R3 2.85918 0.00081 -0.00005 -0.00274 -0.00279 2.85639 R4 1.83967 0.00232 0.00000 -0.00288 -0.00287 1.83679 R5 2.90261 -0.00003 0.00002 0.00036 0.00038 2.90299 R6 2.07900 -0.00000 0.00006 0.00001 0.00007 2.07908 R7 2.06819 0.00003 -0.00006 -0.00004 -0.00010 2.06809 R8 2.90001 -0.00003 -0.00002 -0.00017 -0.00019 2.89982 R9 2.07034 0.00009 -0.00002 0.00004 0.00002 2.07036 R10 2.07495 0.00007 0.00004 0.00003 0.00007 2.07502 R11 2.90536 -0.00005 -0.00002 -0.00011 -0.00013 2.90523 R12 2.07789 0.00003 0.00000 -0.00004 -0.00004 2.07784 R13 2.07905 0.00008 0.00002 0.00016 0.00019 2.07923 R14 2.89472 0.00008 0.00003 0.00010 0.00012 2.89484 R15 2.07409 0.00002 0.00001 0.00009 0.00010 2.07420 R16 2.07214 0.00011 -0.00001 -0.00004 -0.00005 2.07210 R17 3.48660 0.00034 -0.00004 -0.00218 -0.00222 3.48438 R18 2.92444 0.00003 -0.00004 0.00288 0.00283 2.92727 R19 2.07734 -0.00010 -0.00001 0.00003 0.00002 2.07736 R20 3.46307 0.00027 0.00001 -0.00145 -0.00143 3.46164 R21 2.93350 -0.00020 0.00015 0.00024 0.00039 2.93390 R22 2.07084 -0.00004 -0.00001 0.00020 0.00018 2.07102 R23 2.06649 -0.00004 0.00000 0.00010 0.00010 2.06659 R24 2.73980 0.00075 -0.00027 -0.00638 -0.00665 2.73315 R25 2.97068 -0.00009 -0.00001 0.00312 0.00305 2.97373 R26 2.07289 0.00006 -0.00000 0.00058 0.00057 2.07346 R27 2.62285 -0.00034 -0.00031 -0.01047 -0.01074 2.61211 R28 1.90769 0.00054 -0.00008 -0.00314 -0.00322 1.90447 R29 2.29776 0.00036 0.00010 0.00267 0.00277 2.30053 R30 2.62589 0.00033 -0.00024 -0.00852 -0.00873 2.61716 R31 2.74274 0.00071 -0.00017 -0.00554 -0.00574 2.73700 R32 1.90710 0.00051 -0.00011 -0.00333 -0.00344 1.90366 R33 2.07705 -0.00004 0.00003 0.00025 0.00028 2.07733 A1 2.13030 0.00062 -0.00002 -0.00187 -0.00189 2.12841 A2 2.18885 -0.00024 0.00011 0.00081 0.00091 2.18977 A3 1.96363 -0.00038 -0.00009 0.00112 0.00102 1.96466 A4 1.84155 0.00070 0.00002 -0.00249 -0.00247 1.83908 A5 2.01796 -0.00040 -0.00020 -0.00069 -0.00089 2.01707 A6 1.86172 0.00013 0.00005 0.00101 0.00105 1.86278 A7 1.86005 0.00004 0.00007 0.00120 0.00127 1.86131 A8 1.91374 0.00012 -0.00016 -0.00055 -0.00070 1.91304 A9 1.94317 0.00020 0.00017 -0.00071 -0.00053 1.94264 A10 1.85888 -0.00007 0.00010 -0.00014 -0.00004 1.85884 A11 1.95961 0.00007 0.00005 -0.00004 0.00001 1.95962 A12 1.90997 -0.00000 -0.00001 -0.00017 -0.00018 1.90979 A13 1.90942 0.00000 -0.00003 -0.00022 -0.00025 1.90917 A14 1.91782 -0.00003 0.00004 0.00045 0.00049 1.91831 A15 1.90832 -0.00003 -0.00005 -0.00017 -0.00022 1.90810 A16 1.85579 -0.00002 0.00000 0.00016 0.00016 1.85595 A17 1.96168 0.00016 -0.00004 -0.00051 -0.00055 1.96113 A18 1.91115 -0.00006 0.00001 0.00008 0.00009 1.91125 A19 1.90222 -0.00005 -0.00001 0.00028 0.00027 1.90249 A20 1.91258 -0.00007 0.00003 -0.00014 -0.00011 1.91247 A21 1.92237 0.00001 0.00004 0.00086 0.00090 1.92326 A22 1.85049 -0.00001 -0.00003 -0.00057 -0.00060 1.84989 A23 1.98492 0.00007 0.00010 0.00100 0.00110 1.98602 A24 1.89872 -0.00002 -0.00005 -0.00076 -0.00081 1.89791 A25 1.92283 -0.00001 0.00001 0.00055 0.00056 1.92339 A26 1.89390 -0.00004 0.00001 0.00032 0.00033 1.89422 A27 1.89977 0.00002 -0.00008 -0.00060 -0.00068 1.89908 A28 1.85935 -0.00002 0.00000 -0.00060 -0.00060 1.85875 A29 1.94597 -0.00015 -0.00014 -0.00124 -0.00137 1.94460 A30 2.01727 0.00011 -0.00007 -0.00147 -0.00153 2.01573 A31 1.90318 0.00011 0.00011 -0.00018 -0.00007 1.90311 A32 1.83475 0.00008 -0.00014 0.00201 0.00185 1.83660 A33 1.87811 0.00000 0.00015 0.00092 0.00107 1.87917 A34 1.87848 -0.00016 0.00011 0.00020 0.00031 1.87879 A35 1.57362 -0.00015 0.00009 0.00099 0.00105 1.57467 A36 1.88337 0.00004 0.00010 0.00037 0.00046 1.88383 A37 1.91751 -0.00003 0.00001 0.00075 0.00077 1.91827 A38 1.90888 -0.00008 -0.00008 0.00004 -0.00004 1.90884 A39 1.91866 -0.00001 -0.00001 -0.00045 -0.00046 1.91821 A40 1.94982 0.00007 -0.00005 -0.00093 -0.00098 1.94884 A41 1.88569 0.00001 0.00002 0.00025 0.00027 1.88596 A42 2.01519 -0.00013 0.00018 -0.00155 -0.00136 2.01383 A43 1.90974 0.00016 -0.00004 -0.00100 -0.00106 1.90868 A44 1.89306 0.00003 -0.00007 0.00000 -0.00006 1.89301 A45 1.78493 -0.00007 -0.00013 -0.00137 -0.00148 1.78345 A46 1.92183 0.00016 0.00007 0.00365 0.00370 1.92553 A47 1.93753 -0.00015 -0.00000 0.00019 0.00018 1.93771 A48 1.98121 0.00021 -0.00026 0.00459 0.00411 1.98533 A49 2.12730 0.00016 -0.00041 0.01038 0.00954 2.13684 A50 2.05875 -0.00020 -0.00058 0.00833 0.00727 2.06602 A51 2.21365 0.00011 -0.00020 -0.00024 -0.00053 2.21312 A52 1.85629 -0.00007 0.00035 0.00015 0.00069 1.85698 A53 2.21316 -0.00004 -0.00015 0.00009 -0.00016 2.21301 A54 1.97529 0.00001 -0.00041 0.00379 0.00317 1.97846 A55 2.03955 -0.00007 -0.00082 0.01087 0.00964 2.04919 A56 2.11516 0.00022 -0.00085 0.01061 0.00937 2.12453 A57 1.89941 -0.00008 -0.00004 0.00091 0.00086 1.90026 A58 1.98346 0.00009 -0.00021 0.00349 0.00327 1.98673 A59 1.90952 0.00006 0.00015 -0.00131 -0.00116 1.90836 A60 1.79140 -0.00004 -0.00003 -0.00140 -0.00142 1.78998 A61 1.93454 -0.00004 -0.00011 -0.00169 -0.00181 1.93274 A62 1.94255 -0.00000 0.00023 -0.00005 0.00018 1.94273 D1 -0.00098 0.00002 -0.00002 -0.00094 -0.00096 -0.00194 D2 3.11176 0.00006 -0.00036 0.00123 0.00087 3.11263 D3 -2.52552 0.00024 0.00622 0.02699 0.03320 -2.49231 D4 1.62487 0.00026 0.00652 0.02738 0.03390 1.65877 D5 -0.35585 0.00026 0.00636 0.02653 0.03289 -0.32297 D6 0.64608 0.00017 0.00657 0.02478 0.03135 0.67743 D7 -1.48672 0.00019 0.00687 0.02517 0.03204 -1.45468 D8 2.81574 0.00019 0.00671 0.02432 0.03103 2.84677 D9 3.13295 -0.00003 0.00025 0.00487 0.00512 3.13807 D10 -1.01580 -0.00001 0.00032 0.00530 0.00562 -1.01018 D11 1.01098 -0.00003 0.00030 0.00527 0.00557 1.01655 D12 -1.04540 -0.00005 0.00004 0.00530 0.00534 -1.04006 D13 1.08905 -0.00004 0.00012 0.00572 0.00584 1.09489 D14 3.11582 -0.00006 0.00009 0.00570 0.00579 3.12161 D15 1.00717 0.00006 0.00017 0.00436 0.00452 1.01169 D16 -3.14157 0.00008 0.00024 0.00478 0.00502 -3.13655 D17 -1.11480 0.00006 0.00022 0.00476 0.00497 -1.10983 D18 -3.14094 0.00003 0.00023 0.00433 0.00456 -3.13638 D19 -1.01094 0.00002 0.00025 0.00387 0.00412 -1.00682 D20 1.00610 -0.00005 0.00021 0.00339 0.00360 1.00970 D21 1.01226 0.00001 0.00019 0.00426 0.00445 1.01670 D22 -3.14093 -0.00001 0.00020 0.00380 0.00400 -3.13693 D23 -1.12389 -0.00008 0.00016 0.00332 0.00348 -1.12041 D24 -1.01835 0.00006 0.00019 0.00391 0.00410 -1.01425 D25 1.11166 0.00005 0.00021 0.00345 0.00365 1.11531 D26 3.12869 -0.00002 0.00017 0.00297 0.00314 3.13183 D27 3.09660 -0.00006 0.00019 0.00296 0.00315 3.09975 D28 0.98377 -0.00003 0.00015 0.00244 0.00259 0.98635 D29 -1.04842 0.00001 0.00017 0.00330 0.00347 -1.04495 D30 0.96741 -0.00004 0.00019 0.00329 0.00348 0.97089 D31 -1.14543 -0.00002 0.00014 0.00277 0.00292 -1.14251 D32 3.10557 0.00002 0.00016 0.00364 0.00380 3.10937 D33 -1.06187 -0.00000 0.00018 0.00357 0.00375 -1.05812 D34 3.10848 0.00002 0.00014 0.00305 0.00319 3.11167 D35 1.07629 0.00006 0.00016 0.00391 0.00407 1.08036 D36 -3.05942 0.00006 -0.00016 0.00307 0.00291 -3.05652 D37 1.13006 -0.00001 0.00019 0.00243 0.00263 1.13269 D38 -0.98811 0.00004 0.00001 0.00333 0.00334 -0.98477 D39 -0.94390 0.00005 -0.00015 0.00298 0.00283 -0.94107 D40 -3.03760 -0.00002 0.00020 0.00234 0.00255 -3.03505 D41 1.12741 0.00003 0.00002 0.00324 0.00326 1.13068 D42 1.07295 0.00001 -0.00018 0.00211 0.00193 1.07487 D43 -1.02075 -0.00006 0.00017 0.00148 0.00165 -1.01910 D44 -3.13893 -0.00001 -0.00001 0.00237 0.00236 -3.13656 D45 -2.90431 -0.00003 0.00015 0.00530 0.00545 -2.89886 D46 -0.70599 0.00007 -0.00013 0.00408 0.00396 -0.70203 D47 1.29265 -0.00007 -0.00000 0.00567 0.00567 1.29831 D48 2.77752 -0.00009 0.00051 -0.01157 -0.01105 2.76646 D49 0.79340 -0.00004 0.00070 -0.01239 -0.01169 0.78171 D50 -1.38959 -0.00015 0.00044 -0.01388 -0.01344 -1.40303 D51 0.62411 -0.00003 0.00085 -0.01056 -0.00971 0.61440 D52 -1.36000 0.00002 0.00103 -0.01138 -0.01036 -1.37036 D53 2.74019 -0.00009 0.00077 -0.01287 -0.01210 2.72809 D54 -1.37426 -0.00000 0.00069 -0.01264 -0.01194 -1.38620 D55 2.92481 0.00005 0.00088 -0.01347 -0.01259 2.91222 D56 0.74182 -0.00006 0.00062 -0.01495 -0.01433 0.72749 D57 0.59645 -0.00008 -0.00060 0.00365 0.00305 0.59950 D58 -1.49527 -0.00008 -0.00066 0.00354 0.00289 -1.49238 D59 2.72091 -0.00002 -0.00065 0.00277 0.00212 2.72303 D60 1.68376 -0.00006 0.00111 -0.01296 -0.01184 1.67193 D61 -0.31765 -0.00000 0.00120 -0.00961 -0.00842 -0.32607 D62 -2.43360 0.00007 0.00127 -0.00924 -0.00797 -2.44157 D63 -2.50843 -0.00007 0.00118 -0.01209 -0.01090 -2.51933 D64 1.77334 -0.00002 0.00127 -0.00874 -0.00748 1.76586 D65 -0.34261 0.00006 0.00134 -0.00837 -0.00703 -0.34964 D66 -0.41515 -0.00003 0.00117 -0.01268 -0.01150 -0.42665 D67 -2.41656 0.00003 0.00126 -0.00933 -0.00808 -2.42464 D68 1.75067 0.00011 0.00133 -0.00896 -0.00763 1.74304 D69 -1.85606 -0.00018 0.00140 -0.01263 -0.01128 -1.86734 D70 0.77570 0.00011 -0.00143 0.03696 0.03559 0.81129 D71 0.21586 -0.00010 0.00136 -0.01554 -0.01424 0.20163 D72 2.84763 0.00019 -0.00148 0.03406 0.03264 2.88026 D73 2.27642 -0.00024 0.00131 -0.01444 -0.01318 2.26324 D74 -1.37500 0.00005 -0.00152 0.03516 0.03369 -1.34131 D75 -0.20050 0.00002 -0.00131 0.01312 0.01181 -0.18870 D76 1.90630 0.00006 -0.00159 0.01683 0.01522 1.92153 D77 -2.30121 0.00002 -0.00140 0.01520 0.01380 -2.28740 D78 -2.34551 0.00013 -0.00143 0.01618 0.01474 -2.33077 D79 -0.23870 0.00018 -0.00171 0.01989 0.01815 -0.22055 D80 1.83697 0.00013 -0.00151 0.01826 0.01673 1.85371 D81 1.88832 0.00005 -0.00143 0.01260 0.01117 1.89949 D82 -2.28806 0.00010 -0.00171 0.01631 0.01458 -2.27348 D83 -0.21239 0.00006 -0.00151 0.01468 0.01317 -0.19922 D84 3.05539 0.00024 -0.00056 0.00505 0.00453 3.05992 D85 -0.09844 0.00006 -0.00045 0.00463 0.00423 -0.09421 D86 0.40211 -0.00015 0.00211 -0.04315 -0.04105 0.36106 D87 -2.75172 -0.00033 0.00222 -0.04357 -0.04135 -2.79307 D88 -0.08090 0.00006 -0.00080 0.00905 0.00830 -0.07260 D89 -2.66434 -0.00028 0.00309 -0.03569 -0.03263 -2.69697 D90 3.04846 -0.00011 -0.00070 0.00863 0.00799 3.05646 D91 0.46502 -0.00045 0.00320 -0.03611 -0.03294 0.43208 D92 2.25330 -0.00019 0.00141 -0.01644 -0.01509 2.23821 D93 0.20537 -0.00011 0.00158 -0.01835 -0.01681 0.18856 D94 -1.86468 -0.00004 0.00162 -0.01555 -0.01398 -1.87867 D95 -1.47344 0.00006 -0.00265 0.03042 0.02780 -1.44564 D96 2.76182 0.00014 -0.00249 0.02851 0.02608 2.78790 D97 0.69176 0.00021 -0.00244 0.03131 0.02891 0.72067 Item Value Threshold Converged? Maximum Force 0.002664 0.002500 NO RMS Force 0.000316 0.001667 YES Maximum Displacement 0.080490 0.010000 NO RMS Displacement 0.015812 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209990 0.000000 3 O 1.361783 2.249973 0.000000 4 C 1.511534 2.423035 2.391448 0.000000 5 C 2.578572 3.652656 2.839137 1.536196 0.000000 6 C 3.927133 4.911408 4.314604 2.549893 1.534520 7 C 5.129993 6.173958 5.244229 3.922268 2.552176 8 C 6.463417 7.454579 6.690099 5.120408 3.931513 9 S 7.913851 8.939286 7.955729 6.699790 5.337086 10 C 9.055457 10.052989 9.221771 7.697598 6.518637 11 C 8.554699 9.559060 8.756965 7.142075 6.140487 12 N 9.103464 10.173952 9.144154 7.762179 6.762462 13 C 8.303935 9.423748 8.202148 7.067021 6.074091 14 O 8.822713 9.969898 8.571909 7.701509 6.744821 15 N 6.980839 8.090517 6.950241 5.715439 4.710196 16 C 6.992794 8.009162 7.205030 5.588441 4.614771 17 H 2.110107 2.943811 2.812619 1.100199 2.169045 18 H 2.104782 2.548884 3.273431 1.094387 2.186148 19 H 2.818845 4.011827 2.552597 2.163228 1.095586 20 H 2.821993 3.744727 3.051017 2.164605 1.098055 21 H 4.196925 4.983401 4.864262 2.773134 2.165771 22 H 4.191641 5.184233 4.565890 2.766895 2.159862 23 H 5.230032 6.203899 5.330948 4.186987 2.754438 24 H 5.285457 6.424120 5.127783 4.231544 2.802929 25 H 6.609209 7.479641 7.035853 5.216016 4.199029 26 H 9.391740 10.309333 9.691319 7.998596 6.900211 27 H 9.973972 11.007275 10.047244 8.652154 7.419899 28 H 9.000252 9.929876 9.339269 7.531489 6.688263 29 H 10.073619 11.156657 10.069388 8.748704 7.709584 30 H 6.298053 7.420772 6.208189 5.108568 4.224911 31 H 6.709848 7.641766 7.090323 5.241205 4.541242 32 H 1.871082 2.261490 0.971989 3.206193 3.769530 6 7 8 9 10 6 C 0.000000 7 C 1.537382 0.000000 8 C 2.571044 1.531882 0.000000 9 S 4.209511 2.794511 1.843855 0.000000 10 C 5.151819 4.033674 2.604144 1.831821 0.000000 11 C 4.705639 3.917304 2.540313 2.741818 1.552552 12 N 5.458306 4.668865 3.559036 3.562854 2.535245 13 C 4.962729 4.257078 3.568810 3.816358 3.424436 14 O 5.813178 5.150976 4.671187 4.798748 4.498287 15 N 3.580055 2.978409 2.512024 3.292255 3.367858 16 C 3.195392 2.605540 1.549044 2.701836 2.550784 17 H 2.790444 4.220768 5.266740 6.936473 7.742452 18 H 2.801429 4.235266 5.257728 6.898791 7.801130 19 H 2.167986 2.784662 4.230884 5.456209 6.702360 20 H 2.162348 2.775484 4.196816 5.380662 6.748949 21 H 1.099548 2.169184 2.787065 4.479696 5.268750 22 H 1.100283 2.177629 2.835181 4.569517 5.207654 23 H 2.157010 1.097618 2.149465 2.906624 4.426604 24 H 2.174893 1.096506 2.152243 2.979138 4.282492 25 H 2.783043 2.157276 1.099292 2.416328 2.862237 26 H 5.485168 4.494016 3.009583 2.433909 1.095939 27 H 6.111597 4.902982 3.575976 2.424926 1.093593 28 H 5.185498 4.625741 3.203066 3.600959 2.166382 29 H 6.423011 5.538912 4.393394 4.051302 2.843041 30 H 3.308194 3.039951 3.036378 4.056022 4.337131 31 H 3.075982 3.020972 2.176205 3.656306 3.364341 32 H 5.262869 6.178683 7.639553 8.868663 10.173052 11 12 13 14 15 11 C 0.000000 12 N 1.446319 0.000000 13 C 2.369158 1.382272 0.000000 14 O 3.540196 2.325696 1.217389 0.000000 15 N 2.359064 2.215755 1.384944 2.328055 0.000000 16 C 1.573631 2.351350 2.367770 3.539574 1.448356 17 H 6.979134 7.469170 6.711186 7.270064 5.423652 18 H 7.289118 8.070010 7.537721 8.288931 6.172643 19 H 6.287438 6.693786 5.822375 6.322093 4.535909 20 H 6.613064 7.341085 6.740684 7.453695 5.391067 21 H 4.893983 5.862290 5.591211 6.554743 4.247687 22 H 4.441561 5.025779 4.438716 5.230075 3.087216 23 H 4.647514 5.491841 5.173962 6.054966 3.976325 24 H 4.099306 4.522678 3.845002 4.543521 2.649400 25 H 2.908744 4.180309 4.421509 5.584375 3.412365 26 H 2.184057 3.382019 4.381222 5.496926 4.224103 27 H 2.204482 2.638043 3.619564 4.504396 3.921392 28 H 1.097229 2.097184 3.163191 4.279768 3.182340 29 H 2.161229 1.007802 2.061645 2.613405 3.136613 30 H 3.308512 3.116401 2.053632 2.610009 1.007373 31 H 2.215799 3.001894 3.033122 4.132822 2.112668 32 H 9.727364 10.103163 9.138788 9.466607 7.903810 16 17 18 19 20 16 C 0.000000 17 H 5.422676 0.000000 18 H 5.796586 1.758466 0.000000 19 H 4.772463 2.512418 3.081488 0.000000 20 H 5.176781 3.073448 2.540710 1.755808 0.000000 21 H 3.512561 3.112576 2.574962 3.073303 2.516655 22 H 2.879458 2.553384 3.104742 2.518889 3.066302 23 H 3.524389 4.730075 4.413205 3.075825 2.523370 24 H 2.832740 4.424621 4.781006 2.587722 3.125900 25 H 2.154160 5.429027 5.121198 4.741598 4.367517 26 H 3.138239 8.096456 7.953713 7.237675 7.058769 27 H 3.413488 8.679094 8.816806 7.501726 7.638309 28 H 2.217890 7.316656 7.550442 6.956586 7.189200 29 H 3.315853 8.463742 9.064974 7.603538 8.249628 30 H 2.155704 4.710466 5.680420 3.928771 5.034931 31 H 1.099275 4.958712 5.331595 4.843754 5.214364 32 H 8.176692 3.613159 3.956380 3.497848 3.852490 21 22 23 24 25 21 H 0.000000 22 H 1.756757 0.000000 23 H 2.521890 3.073249 0.000000 24 H 3.079293 2.528897 1.758034 0.000000 25 H 2.546810 3.142388 2.501217 3.057783 0.000000 26 H 5.381392 5.612684 4.767915 4.959391 2.851727 27 H 6.308703 6.141846 5.256272 4.983548 3.933447 28 H 5.182520 4.851724 5.350423 4.964588 3.234514 29 H 6.822598 6.023635 6.288285 5.344447 4.987994 30 H 4.118158 2.649284 4.091313 2.577413 3.911889 31 H 3.195926 2.540661 3.977407 3.425118 2.365667 32 H 5.758324 5.525528 6.198015 6.051251 7.966675 26 27 28 29 30 26 H 0.000000 27 H 1.772013 0.000000 28 H 2.301527 2.790276 0.000000 29 H 3.656320 2.547042 2.644057 0.000000 30 H 5.152020 4.918786 4.025655 4.012808 0.000000 31 H 3.704390 4.282267 2.365312 3.978580 2.473321 32 H 10.636299 10.991611 10.309921 11.022288 7.146037 31 32 31 H 0.000000 32 H 8.055441 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.239633 0.259102 0.109714 2 8 0 6.292551 -0.039966 0.625462 3 8 0 5.179089 0.839768 -1.120576 4 6 0 3.875030 0.081264 0.734990 5 6 0 2.753430 -0.335417 -0.228488 6 6 0 1.404659 -0.498944 0.484832 7 6 0 0.282231 -0.923085 -0.476315 8 6 0 -1.066961 -1.152345 0.212007 9 16 0 -2.325852 -1.795998 -0.971507 10 6 0 -3.656348 -1.428409 0.232748 11 6 0 -3.258316 -0.143171 1.007442 12 7 0 -3.817826 1.088081 0.494794 13 6 0 -2.898540 1.888262 -0.157355 14 8 0 -3.125508 2.930211 -0.744606 15 7 0 -1.665576 1.278403 0.003706 16 6 0 -1.712197 0.103458 0.849321 17 1 0 3.616889 1.039598 1.209750 18 1 0 3.993608 -0.645001 1.545028 19 1 0 2.664910 0.408387 -1.028006 20 1 0 3.024046 -1.281643 -0.715468 21 1 0 1.502202 -1.242949 1.288541 22 1 0 1.143536 0.448742 0.979129 23 1 0 0.580212 -1.852642 -0.978206 24 1 0 0.153996 -0.171179 -1.264045 25 1 0 -0.941591 -1.902027 1.006173 26 1 0 -3.769095 -2.265295 0.931313 27 1 0 -4.602932 -1.301711 -0.300049 28 1 0 -3.530009 -0.275125 2.062280 29 1 0 -4.790991 1.178353 0.248895 30 1 0 -0.848223 1.865391 -0.042980 31 1 0 -1.246776 0.295784 1.826460 32 1 0 6.102887 0.927495 -1.409823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9336722 0.1693004 0.1543514 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1218.1053143137 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10242751 A.U. after 12 cycles Convg = 0.5981D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003780403 RMS 0.000569887 Step number 22 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.43D-01 RLast= 1.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00098 0.00218 0.00231 0.00233 0.00241 Eigenvalues --- 0.00408 0.00496 0.00750 0.02241 0.02448 Eigenvalues --- 0.02947 0.03390 0.03431 0.03451 0.03609 Eigenvalues --- 0.03796 0.03858 0.03985 0.04115 0.04224 Eigenvalues --- 0.04429 0.04716 0.04735 0.04742 0.04857 Eigenvalues --- 0.05044 0.05385 0.05951 0.06003 0.06155 Eigenvalues --- 0.07202 0.08216 0.08268 0.08318 0.08509 Eigenvalues --- 0.08811 0.10099 0.10877 0.11004 0.12146 Eigenvalues --- 0.12157 0.12335 0.13435 0.13594 0.14130 Eigenvalues --- 0.14331 0.17550 0.18385 0.18548 0.21862 Eigenvalues --- 0.21958 0.22134 0.22201 0.22641 0.24394 Eigenvalues --- 0.24533 0.24944 0.25291 0.26308 0.26412 Eigenvalues --- 0.27146 0.27415 0.27563 0.27804 0.27927 Eigenvalues --- 0.28593 0.34165 0.34305 0.34335 0.34356 Eigenvalues --- 0.34373 0.34380 0.34396 0.34418 0.34442 Eigenvalues --- 0.34468 0.34499 0.34547 0.34631 0.37896 Eigenvalues --- 0.42279 0.50470 0.55646 0.61189 0.63937 Eigenvalues --- 0.71098 0.73182 0.94524 0.98863 1.44158 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.861 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.78400 0.21600 Cosine: 0.861 > 0.500 Length: 1.161 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00870196 RMS(Int)= 0.00012150 Iteration 2 RMS(Cart)= 0.00015537 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28655 0.00102 -0.00004 0.00035 0.00031 2.28686 R2 2.57340 -0.00192 0.00030 -0.00226 -0.00195 2.57144 R3 2.85639 0.00134 0.00060 0.00122 0.00183 2.85821 R4 1.83679 0.00378 0.00062 0.00169 0.00231 1.83911 R5 2.90299 0.00001 -0.00008 -0.00003 -0.00012 2.90287 R6 2.07908 -0.00000 -0.00002 0.00022 0.00021 2.07928 R7 2.06809 0.00000 0.00002 -0.00035 -0.00033 2.06777 R8 2.89982 -0.00001 0.00004 -0.00011 -0.00007 2.89976 R9 2.07036 0.00011 -0.00000 0.00007 0.00007 2.07042 R10 2.07502 0.00008 -0.00002 0.00023 0.00022 2.07524 R11 2.90523 -0.00002 0.00003 -0.00022 -0.00019 2.90504 R12 2.07784 0.00004 0.00001 0.00009 0.00009 2.07794 R13 2.07923 0.00003 -0.00004 0.00014 0.00010 2.07934 R14 2.89484 0.00014 -0.00003 -0.00008 -0.00011 2.89473 R15 2.07420 -0.00000 -0.00002 0.00005 0.00003 2.07423 R16 2.07210 0.00014 0.00001 0.00009 0.00010 2.07220 R17 3.48438 0.00061 0.00048 0.00061 0.00109 3.48547 R18 2.92727 -0.00033 -0.00061 -0.00015 -0.00076 2.92651 R19 2.07736 -0.00013 -0.00000 -0.00012 -0.00012 2.07724 R20 3.46164 0.00033 0.00031 0.00043 0.00074 3.46238 R21 2.93390 -0.00029 -0.00009 -0.00015 -0.00023 2.93366 R22 2.07102 -0.00005 -0.00004 -0.00008 -0.00012 2.07091 R23 2.06659 -0.00008 -0.00002 -0.00005 -0.00007 2.06652 R24 2.73315 0.00248 0.00144 -0.00033 0.00110 2.73425 R25 2.97373 0.00030 -0.00066 0.00060 -0.00006 2.97368 R26 2.07346 -0.00002 -0.00012 0.00006 -0.00006 2.07340 R27 2.61211 0.00282 0.00232 -0.00126 0.00105 2.61316 R28 1.90447 0.00168 0.00070 0.00012 0.00081 1.90528 R29 2.30053 -0.00041 -0.00060 0.00053 -0.00006 2.30047 R30 2.61716 0.00287 0.00189 -0.00068 0.00120 2.61837 R31 2.73700 0.00221 0.00124 -0.00037 0.00088 2.73787 R32 1.90366 0.00168 0.00074 -0.00001 0.00073 1.90439 R33 2.07733 -0.00006 -0.00006 0.00009 0.00002 2.07735 A1 2.12841 0.00106 0.00041 0.00094 0.00135 2.12976 A2 2.18977 -0.00027 -0.00020 0.00011 -0.00008 2.18968 A3 1.96466 -0.00079 -0.00022 -0.00106 -0.00128 1.96337 A4 1.83908 0.00118 0.00053 0.00183 0.00236 1.84144 A5 2.01707 -0.00063 0.00019 -0.00227 -0.00208 2.01499 A6 1.86278 0.00024 -0.00023 0.00084 0.00061 1.86339 A7 1.86131 0.00004 -0.00027 -0.00013 -0.00040 1.86091 A8 1.91304 0.00010 0.00015 -0.00062 -0.00047 1.91257 A9 1.94264 0.00030 0.00012 0.00112 0.00124 1.94388 A10 1.85884 -0.00002 0.00001 0.00134 0.00135 1.86019 A11 1.95962 0.00011 -0.00000 0.00044 0.00044 1.96005 A12 1.90979 -0.00000 0.00004 -0.00008 -0.00004 1.90975 A13 1.90917 -0.00001 0.00005 -0.00009 -0.00004 1.90913 A14 1.91831 -0.00006 -0.00011 0.00017 0.00006 1.91837 A15 1.90810 -0.00004 0.00005 -0.00041 -0.00037 1.90773 A16 1.85595 -0.00000 -0.00004 -0.00005 -0.00008 1.85586 A17 1.96113 0.00027 0.00012 0.00030 0.00042 1.96155 A18 1.91125 -0.00010 -0.00002 -0.00021 -0.00023 1.91102 A19 1.90249 -0.00009 -0.00006 -0.00006 -0.00012 1.90237 A20 1.91247 -0.00010 0.00002 -0.00009 -0.00007 1.91240 A21 1.92326 -0.00003 -0.00019 0.00039 0.00019 1.92346 A22 1.84989 0.00003 0.00013 -0.00036 -0.00023 1.84966 A23 1.98602 -0.00007 -0.00024 0.00028 0.00004 1.98606 A24 1.89791 0.00006 0.00018 -0.00013 0.00005 1.89795 A25 1.92339 -0.00002 -0.00012 0.00025 0.00013 1.92352 A26 1.89422 -0.00006 -0.00007 -0.00020 -0.00027 1.89395 A27 1.89908 0.00013 0.00015 -0.00020 -0.00006 1.89903 A28 1.85875 -0.00004 0.00013 -0.00002 0.00011 1.85886 A29 1.94460 -0.00009 0.00030 -0.00070 -0.00040 1.94420 A30 2.01573 0.00012 0.00033 -0.00023 0.00010 2.01583 A31 1.90311 0.00007 0.00002 0.00066 0.00068 1.90379 A32 1.83660 0.00006 -0.00040 0.00019 -0.00021 1.83639 A33 1.87917 -0.00002 -0.00023 0.00008 -0.00015 1.87902 A34 1.87879 -0.00014 -0.00007 0.00001 -0.00006 1.87873 A35 1.57467 -0.00018 -0.00023 -0.00003 -0.00026 1.57441 A36 1.88383 -0.00002 -0.00010 0.00016 0.00007 1.88389 A37 1.91827 -0.00008 -0.00017 -0.00019 -0.00036 1.91791 A38 1.90884 -0.00004 0.00001 -0.00046 -0.00045 1.90839 A39 1.91821 0.00012 0.00010 0.00024 0.00034 1.91855 A40 1.94884 0.00004 0.00021 0.00000 0.00021 1.94905 A41 1.88596 -0.00002 -0.00006 0.00024 0.00018 1.88614 A42 2.01383 -0.00033 0.00029 0.00036 0.00065 2.01448 A43 1.90868 0.00015 0.00023 0.00020 0.00043 1.90911 A44 1.89301 0.00009 0.00001 0.00022 0.00023 1.89324 A45 1.78345 0.00030 0.00032 -0.00052 -0.00020 1.78325 A46 1.92553 0.00004 -0.00080 0.00032 -0.00048 1.92505 A47 1.93771 -0.00026 -0.00004 -0.00067 -0.00071 1.93700 A48 1.98533 0.00016 -0.00089 -0.00024 -0.00111 1.98422 A49 2.13684 0.00010 -0.00206 -0.00062 -0.00265 2.13418 A50 2.06602 -0.00014 -0.00157 -0.00190 -0.00342 2.06260 A51 2.21312 0.00065 0.00011 -0.00048 -0.00036 2.21276 A52 1.85698 -0.00100 -0.00015 0.00116 0.00101 1.85799 A53 2.21301 0.00035 0.00003 -0.00068 -0.00064 2.21236 A54 1.97846 0.00024 -0.00069 -0.00108 -0.00177 1.97669 A55 2.04919 -0.00029 -0.00208 -0.00291 -0.00501 2.04418 A56 2.12453 0.00014 -0.00202 -0.00219 -0.00424 2.12030 A57 1.90026 -0.00011 -0.00019 -0.00022 -0.00041 1.89986 A58 1.98673 -0.00022 -0.00071 -0.00083 -0.00154 1.98519 A59 1.90836 0.00007 0.00025 0.00060 0.00085 1.90922 A60 1.78998 0.00033 0.00031 0.00018 0.00049 1.79047 A61 1.93274 -0.00008 0.00039 -0.00083 -0.00044 1.93229 A62 1.94273 0.00001 -0.00004 0.00100 0.00096 1.94369 D1 -0.00194 0.00006 0.00021 0.00028 0.00049 -0.00145 D2 3.11263 0.00006 -0.00019 -0.00000 -0.00019 3.11244 D3 -2.49231 0.00018 -0.00717 0.04419 0.03702 -2.45530 D4 1.65877 0.00028 -0.00732 0.04584 0.03852 1.69729 D5 -0.32297 0.00018 -0.00710 0.04399 0.03689 -0.28608 D6 0.67743 0.00016 -0.00677 0.04447 0.03770 0.71513 D7 -1.45468 0.00026 -0.00692 0.04613 0.03921 -1.41547 D8 2.84677 0.00015 -0.00670 0.04427 0.03757 2.88435 D9 3.13807 -0.00006 -0.00111 -0.00144 -0.00255 3.13552 D10 -1.01018 -0.00006 -0.00121 -0.00099 -0.00220 -1.01238 D11 1.01655 -0.00007 -0.00120 -0.00114 -0.00235 1.01420 D12 -1.04006 -0.00010 -0.00115 -0.00240 -0.00355 -1.04361 D13 1.09489 -0.00010 -0.00126 -0.00195 -0.00321 1.09168 D14 3.12161 -0.00011 -0.00125 -0.00210 -0.00335 3.11826 D15 1.01169 0.00012 -0.00098 -0.00046 -0.00144 1.01025 D16 -3.13655 0.00012 -0.00108 -0.00000 -0.00109 -3.13764 D17 -1.10983 0.00011 -0.00107 -0.00016 -0.00123 -1.11106 D18 -3.13638 0.00003 -0.00099 0.00055 -0.00044 -3.13682 D19 -1.00682 0.00001 -0.00089 0.00048 -0.00041 -1.00723 D20 1.00970 -0.00005 -0.00078 -0.00010 -0.00088 1.00882 D21 1.01670 -0.00000 -0.00096 0.00023 -0.00074 1.01597 D22 -3.13693 -0.00002 -0.00086 0.00016 -0.00071 -3.13763 D23 -1.12041 -0.00008 -0.00075 -0.00042 -0.00117 -1.12158 D24 -1.01425 0.00005 -0.00089 0.00043 -0.00046 -1.01470 D25 1.11531 0.00004 -0.00079 0.00036 -0.00043 1.11488 D26 3.13183 -0.00003 -0.00068 -0.00022 -0.00090 3.13093 D27 3.09975 -0.00009 -0.00068 -0.00094 -0.00162 3.09812 D28 0.98635 -0.00002 -0.00056 -0.00078 -0.00134 0.98501 D29 -1.04495 0.00000 -0.00075 -0.00082 -0.00157 -1.04653 D30 0.97089 -0.00008 -0.00075 -0.00081 -0.00156 0.96932 D31 -1.14251 -0.00000 -0.00063 -0.00065 -0.00128 -1.14379 D32 3.10937 0.00002 -0.00082 -0.00069 -0.00151 3.10786 D33 -1.05812 -0.00004 -0.00081 -0.00054 -0.00135 -1.05948 D34 3.11167 0.00003 -0.00069 -0.00038 -0.00107 3.11060 D35 1.08036 0.00006 -0.00088 -0.00042 -0.00130 1.07906 D36 -3.05652 0.00006 -0.00063 0.00042 -0.00021 -3.05673 D37 1.13269 -0.00003 -0.00057 0.00088 0.00031 1.13300 D38 -0.98477 0.00002 -0.00072 0.00051 -0.00021 -0.98498 D39 -0.94107 0.00005 -0.00061 0.00029 -0.00032 -0.94139 D40 -3.03505 -0.00004 -0.00055 0.00075 0.00020 -3.03485 D41 1.13068 0.00001 -0.00071 0.00039 -0.00031 1.13036 D42 1.07487 0.00005 -0.00042 0.00006 -0.00036 1.07452 D43 -1.01910 -0.00005 -0.00036 0.00052 0.00016 -1.01894 D44 -3.13656 0.00000 -0.00051 0.00015 -0.00036 -3.13692 D45 -2.89886 -0.00024 -0.00118 0.00079 -0.00039 -2.89925 D46 -0.70203 -0.00011 -0.00086 0.00020 -0.00066 -0.70268 D47 1.29831 -0.00025 -0.00122 0.00034 -0.00089 1.29742 D48 2.76646 0.00006 0.00239 -0.00066 0.00173 2.76820 D49 0.78171 -0.00015 0.00253 -0.00026 0.00226 0.78396 D50 -1.40303 -0.00006 0.00290 -0.00144 0.00146 -1.40157 D51 0.61440 0.00005 0.00210 0.00024 0.00234 0.61674 D52 -1.37036 -0.00016 0.00224 0.00063 0.00287 -1.36749 D53 2.72809 -0.00007 0.00261 -0.00054 0.00207 2.73016 D54 -1.38620 0.00012 0.00258 0.00006 0.00264 -1.38356 D55 2.91222 -0.00010 0.00272 0.00045 0.00316 2.91539 D56 0.72749 -0.00001 0.00310 -0.00073 0.00237 0.72986 D57 0.59950 0.00005 -0.00066 -0.00072 -0.00138 0.59812 D58 -1.49238 -0.00003 -0.00062 -0.00100 -0.00162 -1.49400 D59 2.72303 0.00006 -0.00046 -0.00089 -0.00135 2.72168 D60 1.67193 0.00015 0.00256 0.00057 0.00312 1.67505 D61 -0.32607 -0.00013 0.00182 0.00087 0.00269 -0.32338 D62 -2.44157 0.00003 0.00172 0.00142 0.00315 -2.43842 D63 -2.51933 0.00011 0.00235 0.00057 0.00292 -2.51641 D64 1.76586 -0.00017 0.00162 0.00087 0.00248 1.76835 D65 -0.34964 -0.00001 0.00152 0.00143 0.00294 -0.34670 D66 -0.42665 0.00019 0.00248 0.00103 0.00351 -0.42314 D67 -2.42464 -0.00009 0.00175 0.00133 0.00307 -2.42157 D68 1.74304 0.00007 0.00165 0.00188 0.00353 1.74657 D69 -1.86734 -0.00026 0.00244 0.00011 0.00255 -1.86479 D70 0.81129 -0.00004 -0.00769 -0.00667 -0.01437 0.79692 D71 0.20163 -0.00005 0.00307 0.00020 0.00328 0.20491 D72 2.88026 0.00017 -0.00705 -0.00659 -0.01365 2.86661 D73 2.26324 -0.00017 0.00285 -0.00071 0.00215 2.26539 D74 -1.34131 0.00005 -0.00728 -0.00749 -0.01478 -1.35609 D75 -0.18870 0.00001 -0.00255 -0.00072 -0.00327 -0.19197 D76 1.92153 -0.00011 -0.00329 -0.00169 -0.00498 1.91655 D77 -2.28740 0.00005 -0.00298 -0.00081 -0.00379 -2.29119 D78 -2.33077 0.00016 -0.00318 -0.00095 -0.00413 -2.33490 D79 -0.22055 0.00004 -0.00392 -0.00192 -0.00584 -0.22639 D80 1.85371 0.00020 -0.00361 -0.00104 -0.00465 1.84906 D81 1.89949 0.00007 -0.00241 -0.00074 -0.00315 1.89634 D82 -2.27348 -0.00006 -0.00315 -0.00171 -0.00486 -2.27833 D83 -0.19922 0.00010 -0.00284 -0.00083 -0.00367 -0.20289 D84 3.05992 0.00028 -0.00098 0.00183 0.00084 3.06076 D85 -0.09421 0.00014 -0.00091 0.00156 0.00064 -0.09358 D86 0.36106 -0.00000 0.00887 0.00798 0.01684 0.37790 D87 -2.79307 -0.00014 0.00893 0.00771 0.01663 -2.77644 D88 -0.07260 -0.00001 -0.00179 -0.00298 -0.00478 -0.07738 D89 -2.69697 -0.00022 0.00705 0.00880 0.01584 -2.68113 D90 3.05646 -0.00015 -0.00173 -0.00325 -0.00498 3.05148 D91 0.43208 -0.00035 0.00711 0.00853 0.01564 0.44772 D92 2.23821 0.00001 0.00326 0.00248 0.00574 2.24395 D93 0.18856 0.00004 0.00363 0.00303 0.00667 0.19523 D94 -1.87867 -0.00005 0.00302 0.00344 0.00646 -1.87221 D95 -1.44564 0.00009 -0.00600 -0.01009 -0.01609 -1.46174 D96 2.78790 0.00012 -0.00563 -0.00954 -0.01517 2.77273 D97 0.72067 0.00002 -0.00624 -0.00913 -0.01538 0.70529 Item Value Threshold Converged? Maximum Force 0.003780 0.002500 NO RMS Force 0.000570 0.001667 YES Maximum Displacement 0.063010 0.010000 NO RMS Displacement 0.008710 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210153 0.000000 3 O 1.360749 2.250032 0.000000 4 C 1.512500 2.424007 2.390410 0.000000 5 C 2.577642 3.643437 2.850382 1.536135 0.000000 6 C 3.927177 4.905620 4.321173 2.550185 1.534485 7 C 5.129363 6.163615 5.256233 3.922569 2.552421 8 C 6.463056 7.445882 6.699523 5.120586 3.931584 9 S 7.912981 8.926761 7.969312 6.700183 5.337301 10 C 9.055730 10.045368 9.231011 7.698258 6.519181 11 C 8.555696 9.557347 8.760429 7.142241 6.140857 12 N 9.107353 10.178246 9.147118 7.764223 6.765545 13 C 8.309180 9.431705 8.203590 7.070058 6.077900 14 O 8.829564 9.981759 8.572471 7.705354 6.749971 15 N 6.984899 8.096364 6.950946 5.718251 4.712385 16 C 6.994210 8.008912 7.207429 5.589072 4.615378 17 H 2.111486 2.958742 2.793813 1.100308 2.168727 18 H 2.105193 2.544897 3.276244 1.094215 2.186850 19 H 2.818155 4.006656 2.560225 2.163173 1.095621 20 H 2.819403 3.723890 3.075210 2.164609 1.098171 21 H 4.196847 4.975101 4.872570 2.773538 2.165608 22 H 4.192723 5.187051 4.562996 2.766815 2.159784 23 H 5.228030 6.186277 5.349653 4.187133 2.754238 24 H 5.285849 6.417178 5.138629 4.232371 2.804109 25 H 6.608907 7.469301 7.046608 5.216606 4.199243 26 H 9.392318 10.300484 9.702154 8.000020 6.901127 27 H 9.973715 10.999302 10.055923 8.652258 7.419951 28 H 8.999154 9.927007 9.339190 7.529358 6.686324 29 H 10.075484 11.158866 10.070220 8.749190 7.709635 30 H 6.306876 7.433736 6.211034 5.114562 4.232992 31 H 6.711095 7.644282 7.088389 5.241241 4.541248 32 H 1.872669 2.264413 0.973213 3.207851 3.777978 6 7 8 9 10 6 C 0.000000 7 C 1.537282 0.000000 8 C 2.570949 1.531826 0.000000 9 S 4.209684 2.794582 1.844429 0.000000 10 C 5.152144 4.033886 2.604489 1.832210 0.000000 11 C 4.705196 3.917056 2.539595 2.742115 1.552428 12 N 5.459649 4.671323 3.560473 3.565997 2.536145 13 C 4.964414 4.259128 3.569538 3.817243 3.423642 14 O 5.815462 5.154154 4.672602 4.800894 4.498029 15 N 3.581141 2.977512 2.510805 3.288961 3.365925 16 C 3.195363 2.605232 1.548642 2.701798 2.551051 17 H 2.792085 4.221660 5.268591 6.937981 7.745059 18 H 2.802214 4.236448 5.258201 6.900037 7.801768 19 H 2.168026 2.784762 4.231411 5.456427 6.703604 20 H 2.162134 2.775769 4.196375 5.380519 6.748769 21 H 1.099598 2.169081 2.786268 4.479657 5.268186 22 H 1.100338 2.177722 2.835893 4.570344 5.209000 23 H 2.156971 1.097635 2.149225 2.906370 4.426411 24 H 2.174937 1.096561 2.152193 2.978789 4.282627 25 H 2.783656 2.157681 1.099228 2.416680 2.861813 26 H 5.486415 4.494697 3.010609 2.433938 1.095877 27 H 6.111319 4.902634 3.575879 2.424899 1.093555 28 H 5.182929 4.623563 3.200536 3.600329 2.166419 29 H 6.421813 5.536639 4.390442 4.046567 2.837912 30 H 3.313113 3.046111 3.039069 4.059099 4.336811 31 H 3.075722 3.020671 2.176490 3.657169 3.365594 32 H 5.268859 6.188105 7.647508 8.879366 10.181087 11 12 13 14 15 11 C 0.000000 12 N 1.446901 0.000000 13 C 2.369253 1.382825 0.000000 14 O 3.540337 2.325957 1.217355 0.000000 15 N 2.359857 2.217541 1.385580 2.328230 0.000000 16 C 1.573602 2.351579 2.367310 3.538982 1.448820 17 H 6.981454 7.472067 6.714337 7.272886 5.427585 18 H 7.288170 8.070347 7.539163 8.290841 6.174687 19 H 6.289394 6.698980 5.828174 6.329627 4.539055 20 H 6.612646 7.344122 6.744592 7.459549 5.392520 21 H 4.891760 5.861464 5.591122 6.555120 4.247994 22 H 4.442312 5.027243 4.440371 5.231520 3.089786 23 H 4.646832 5.494393 5.176054 6.058654 3.974819 24 H 4.099768 4.526314 3.847978 4.548009 2.647781 25 H 2.906521 4.179811 4.421166 5.584554 3.411849 26 H 2.184149 3.382285 4.380816 5.496698 4.223774 27 H 2.204494 2.638491 3.617292 4.502664 3.917664 28 H 1.097195 2.097323 3.163809 4.280206 3.184390 29 H 2.160607 1.008233 2.060456 2.612787 3.135398 30 H 3.306462 3.114067 2.051486 2.608014 1.007760 31 H 2.215459 2.999690 3.030678 4.129474 2.113756 32 H 9.731419 10.107553 9.142152 9.469684 7.906073 16 17 18 19 20 16 C 0.000000 17 H 5.425139 0.000000 18 H 5.796525 1.759300 0.000000 19 H 4.774132 2.510789 3.081914 0.000000 20 H 5.176817 3.073313 2.542080 1.755873 0.000000 21 H 3.511384 3.115522 2.576034 3.073265 2.516039 22 H 2.880442 2.554772 3.104209 2.519304 3.066171 23 H 3.523892 4.730721 4.415076 3.074864 2.523180 24 H 2.832430 4.424766 4.782482 2.588858 3.127683 25 H 2.153720 5.432221 5.122179 4.742186 4.366763 26 H 3.139865 8.100669 7.955274 7.239144 7.058411 27 H 3.412866 8.680691 8.817053 7.502308 7.637936 28 H 2.217326 7.317695 7.546608 6.956739 7.185988 29 H 3.314487 8.466119 9.064196 7.605253 8.248660 30 H 2.154004 4.714988 5.684351 3.939394 5.043724 31 H 1.099288 4.961052 5.330785 4.844664 5.213919 32 H 8.179952 3.602247 3.960980 3.503064 3.869679 21 22 23 24 25 21 H 0.000000 22 H 1.756687 0.000000 23 H 2.522314 3.073351 0.000000 24 H 3.079321 2.528651 1.758165 0.000000 25 H 2.546718 3.143982 2.501361 3.058058 0.000000 26 H 5.381871 5.615420 4.767759 4.959857 2.852201 27 H 6.307809 6.142305 5.255791 4.982846 3.932981 28 H 5.177571 4.850956 5.347527 4.963654 3.229747 29 H 6.819882 6.024081 6.285099 5.342620 4.984219 30 H 4.120648 2.652216 4.097958 2.585495 3.913534 31 H 3.194832 2.541058 3.977284 3.424342 2.366741 32 H 5.766056 5.525116 6.211974 6.059740 7.975930 26 27 28 29 30 26 H 0.000000 27 H 1.772048 0.000000 28 H 2.301477 2.791744 0.000000 29 H 3.651979 2.539962 2.647557 0.000000 30 H 5.152410 4.916997 4.022176 4.009365 0.000000 31 H 3.707874 4.282540 2.364431 3.977835 2.467868 32 H 10.645731 10.998977 10.311016 11.024276 7.151571 31 32 31 H 0.000000 32 H 8.055640 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.240978 0.256954 0.108864 2 8 0 6.291017 -0.075928 0.609943 3 8 0 5.183205 0.876346 -1.101365 4 6 0 3.875539 0.083498 0.735878 5 6 0 2.754654 -0.333711 -0.228105 6 6 0 1.405128 -0.496981 0.483770 7 6 0 0.283326 -0.921033 -0.477987 8 6 0 -1.065809 -1.152074 0.209723 9 16 0 -2.323856 -1.795395 -0.975762 10 6 0 -3.655263 -1.430854 0.229003 11 6 0 -3.257803 -0.147682 1.007160 12 7 0 -3.820172 1.085341 0.500290 13 6 0 -2.902516 1.887039 -0.153463 14 8 0 -3.131374 2.931034 -0.736259 15 7 0 -1.668278 1.276333 -0.000073 16 6 0 -1.712384 0.102234 0.847646 17 1 0 3.618290 1.044014 1.206951 18 1 0 3.993560 -0.640699 1.547615 19 1 0 2.666964 0.409495 -1.028318 20 1 0 3.025573 -1.280426 -0.714225 21 1 0 1.501963 -1.240964 1.287651 22 1 0 1.143920 0.450752 0.978054 23 1 0 0.581996 -1.850022 -0.980559 24 1 0 0.154589 -0.168506 -1.265118 25 1 0 -0.940818 -1.902514 1.003146 26 1 0 -3.768196 -2.269770 0.925002 27 1 0 -4.601324 -1.302958 -0.304358 28 1 0 -3.527007 -0.283420 2.062120 29 1 0 -4.792177 1.169316 0.245952 30 1 0 -0.854502 1.869713 -0.035410 31 1 0 -1.246989 0.295901 1.824546 32 1 0 6.107126 0.958731 -1.395857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9337434 0.1692681 0.1542346 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1217.9454883641 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10248162 A.U. after 10 cycles Convg = 0.7706D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002799333 RMS 0.000493304 Step number 23 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 1.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00085 0.00204 0.00231 0.00232 0.00235 Eigenvalues --- 0.00406 0.00517 0.00753 0.02103 0.02397 Eigenvalues --- 0.02965 0.03389 0.03428 0.03450 0.03559 Eigenvalues --- 0.03820 0.03859 0.03981 0.04119 0.04226 Eigenvalues --- 0.04447 0.04718 0.04735 0.04742 0.04855 Eigenvalues --- 0.05036 0.05418 0.05950 0.06003 0.06169 Eigenvalues --- 0.07254 0.08221 0.08271 0.08358 0.08511 Eigenvalues --- 0.08802 0.10212 0.10876 0.10997 0.12149 Eigenvalues --- 0.12165 0.12329 0.13291 0.13567 0.14044 Eigenvalues --- 0.14310 0.17095 0.18376 0.18553 0.21860 Eigenvalues --- 0.21947 0.22024 0.22197 0.22589 0.23883 Eigenvalues --- 0.24411 0.24956 0.25331 0.26152 0.26367 Eigenvalues --- 0.27130 0.27461 0.27552 0.27801 0.27837 Eigenvalues --- 0.28621 0.34164 0.34306 0.34333 0.34352 Eigenvalues --- 0.34373 0.34382 0.34394 0.34418 0.34451 Eigenvalues --- 0.34494 0.34496 0.34563 0.34622 0.36168 Eigenvalues --- 0.42248 0.49757 0.58216 0.61135 0.63401 Eigenvalues --- 0.70732 0.72667 0.80827 0.95539 1.01060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.916 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.58888 -1.58888 Cosine: 0.916 > 0.500 Length: 1.129 GDIIS step was calculated using 2 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.02695248 RMS(Int)= 0.00126025 Iteration 2 RMS(Cart)= 0.00155207 RMS(Int)= 0.00002252 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00002238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002238 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28686 0.00080 0.00049 0.00060 0.00109 2.28795 R2 2.57144 -0.00133 -0.00310 -0.00320 -0.00631 2.56514 R3 2.85821 0.00080 0.00290 0.00096 0.00386 2.86208 R4 1.83911 0.00259 0.00368 0.00157 0.00525 1.84435 R5 2.90287 0.00010 -0.00018 0.00077 0.00059 2.90346 R6 2.07928 -0.00011 0.00033 -0.00032 0.00001 2.07929 R7 2.06777 0.00003 -0.00052 -0.00030 -0.00081 2.06695 R8 2.89976 -0.00002 -0.00011 -0.00017 -0.00028 2.89948 R9 2.07042 0.00012 0.00010 0.00025 0.00035 2.07078 R10 2.07524 0.00005 0.00035 0.00016 0.00051 2.07575 R11 2.90504 -0.00000 -0.00030 -0.00015 -0.00045 2.90460 R12 2.07794 0.00002 0.00015 0.00004 0.00018 2.07812 R13 2.07934 0.00000 0.00016 0.00013 0.00030 2.07964 R14 2.89473 0.00014 -0.00017 0.00024 0.00007 2.89480 R15 2.07423 -0.00000 0.00005 0.00007 0.00012 2.07435 R16 2.07220 0.00009 0.00016 0.00008 0.00024 2.07244 R17 3.48547 0.00046 0.00172 0.00033 0.00205 3.48752 R18 2.92651 -0.00022 -0.00121 0.00059 -0.00062 2.92589 R19 2.07724 -0.00010 -0.00019 -0.00010 -0.00029 2.07695 R20 3.46238 0.00024 0.00117 0.00016 0.00133 3.46370 R21 2.93366 -0.00027 -0.00037 -0.00134 -0.00171 2.93196 R22 2.07091 -0.00004 -0.00019 0.00002 -0.00016 2.07075 R23 2.06652 -0.00004 -0.00011 -0.00009 -0.00021 2.06631 R24 2.73425 0.00231 0.00175 -0.00059 0.00114 2.73539 R25 2.97368 0.00025 -0.00009 0.00167 0.00157 2.97525 R26 2.07340 -0.00003 -0.00010 0.00026 0.00016 2.07356 R27 2.61316 0.00265 0.00166 -0.00260 -0.00093 2.61223 R28 1.90528 0.00144 0.00129 -0.00023 0.00107 1.90635 R29 2.30047 -0.00056 -0.00010 0.00070 0.00060 2.30107 R30 2.61837 0.00280 0.00191 -0.00142 0.00050 2.61887 R31 2.73787 0.00218 0.00139 -0.00072 0.00069 2.73856 R32 1.90439 0.00155 0.00116 -0.00029 0.00087 1.90527 R33 2.07735 -0.00010 0.00004 -0.00006 -0.00002 2.07734 A1 2.12976 0.00089 0.00215 0.00165 0.00379 2.13356 A2 2.18968 -0.00005 -0.00013 0.00075 0.00062 2.19030 A3 1.96337 -0.00084 -0.00204 -0.00230 -0.00434 1.95904 A4 1.84144 0.00085 0.00375 0.00211 0.00586 1.84730 A5 2.01499 -0.00081 -0.00331 -0.00574 -0.00906 2.00593 A6 1.86339 0.00032 0.00098 0.00314 0.00409 1.86748 A7 1.86091 0.00019 -0.00064 0.00037 -0.00027 1.86064 A8 1.91257 0.00013 -0.00074 -0.00059 -0.00134 1.91123 A9 1.94388 0.00022 0.00197 0.00021 0.00217 1.94604 A10 1.86019 0.00002 0.00214 0.00344 0.00558 1.86577 A11 1.96005 0.00009 0.00069 0.00050 0.00119 1.96124 A12 1.90975 -0.00002 -0.00006 -0.00039 -0.00044 1.90931 A13 1.90913 -0.00001 -0.00006 -0.00004 -0.00010 1.90903 A14 1.91837 -0.00005 0.00010 0.00005 0.00015 1.91852 A15 1.90773 -0.00003 -0.00058 -0.00040 -0.00098 1.90676 A16 1.85586 0.00002 -0.00013 0.00025 0.00012 1.85599 A17 1.96155 0.00019 0.00066 0.00036 0.00102 1.96257 A18 1.91102 -0.00009 -0.00036 -0.00066 -0.00102 1.91000 A19 1.90237 -0.00006 -0.00019 0.00019 -0.00000 1.90237 A20 1.91240 -0.00006 -0.00011 -0.00022 -0.00033 1.91207 A21 1.92346 -0.00003 0.00030 0.00059 0.00090 1.92435 A22 1.84966 0.00003 -0.00037 -0.00031 -0.00068 1.84898 A23 1.98606 -0.00008 0.00007 0.00021 0.00027 1.98634 A24 1.89795 0.00005 0.00008 -0.00027 -0.00019 1.89776 A25 1.92352 -0.00002 0.00020 0.00027 0.00046 1.92398 A26 1.89395 -0.00004 -0.00044 -0.00007 -0.00051 1.89344 A27 1.89903 0.00012 -0.00009 0.00024 0.00015 1.89918 A28 1.85886 -0.00003 0.00018 -0.00043 -0.00025 1.85862 A29 1.94420 -0.00006 -0.00064 -0.00043 -0.00106 1.94313 A30 2.01583 0.00013 0.00016 0.00053 0.00069 2.01652 A31 1.90379 0.00002 0.00108 0.00032 0.00141 1.90520 A32 1.83639 0.00002 -0.00033 0.00019 -0.00015 1.83624 A33 1.87902 -0.00002 -0.00024 -0.00014 -0.00038 1.87864 A34 1.87873 -0.00010 -0.00009 -0.00054 -0.00063 1.87810 A35 1.57441 -0.00013 -0.00041 -0.00120 -0.00163 1.57279 A36 1.88389 -0.00002 0.00010 -0.00128 -0.00119 1.88271 A37 1.91791 -0.00007 -0.00057 0.00038 -0.00019 1.91772 A38 1.90839 -0.00000 -0.00072 -0.00021 -0.00092 1.90747 A39 1.91855 0.00009 0.00054 0.00066 0.00119 1.91974 A40 1.94905 0.00004 0.00033 -0.00015 0.00018 1.94923 A41 1.88614 -0.00003 0.00029 0.00062 0.00090 1.88704 A42 2.01448 -0.00033 0.00104 -0.00141 -0.00037 2.01411 A43 1.90911 0.00013 0.00069 -0.00023 0.00045 1.90957 A44 1.89324 0.00009 0.00036 0.00110 0.00146 1.89470 A45 1.78325 0.00033 -0.00031 -0.00015 -0.00046 1.78278 A46 1.92505 0.00002 -0.00076 0.00128 0.00051 1.92556 A47 1.93700 -0.00023 -0.00112 -0.00073 -0.00184 1.93516 A48 1.98422 0.00016 -0.00176 0.00280 0.00098 1.98520 A49 2.13418 0.00007 -0.00421 0.00538 0.00109 2.13527 A50 2.06260 -0.00008 -0.00543 0.00406 -0.00145 2.06115 A51 2.21276 0.00060 -0.00058 0.00073 0.00013 2.21289 A52 1.85799 -0.00095 0.00160 -0.00101 0.00063 1.85861 A53 2.21236 0.00035 -0.00102 0.00027 -0.00077 2.21159 A54 1.97669 0.00020 -0.00281 0.00231 -0.00058 1.97611 A55 2.04418 -0.00020 -0.00796 0.00401 -0.00412 2.04006 A56 2.12030 0.00014 -0.00673 0.00533 -0.00158 2.11871 A57 1.89986 -0.00009 -0.00064 -0.00016 -0.00081 1.89905 A58 1.98519 -0.00014 -0.00245 0.00116 -0.00130 1.98388 A59 1.90922 0.00004 0.00135 -0.00061 0.00075 1.90996 A60 1.79047 0.00030 0.00078 -0.00031 0.00048 1.79095 A61 1.93229 -0.00005 -0.00070 -0.00110 -0.00181 1.93048 A62 1.94369 -0.00005 0.00152 0.00097 0.00249 1.94618 D1 -0.00145 0.00003 0.00078 0.00085 0.00163 0.00017 D2 3.11244 0.00014 -0.00030 0.00473 0.00443 3.11687 D3 -2.45530 0.00024 0.05882 0.06097 0.11978 -2.33552 D4 1.69729 0.00037 0.06121 0.06314 0.12435 1.82164 D5 -0.28608 0.00012 0.05861 0.05760 0.11622 -0.16986 D6 0.71513 0.00010 0.05990 0.05692 0.11681 0.83194 D7 -1.41547 0.00023 0.06229 0.05908 0.12138 -1.29409 D8 2.88435 -0.00002 0.05970 0.05355 0.11325 2.99760 D9 3.13552 -0.00004 -0.00405 -0.00398 -0.00804 3.12748 D10 -1.01238 -0.00005 -0.00350 -0.00385 -0.00736 -1.01974 D11 1.01420 -0.00005 -0.00373 -0.00379 -0.00752 1.00667 D12 -1.04361 -0.00009 -0.00565 -0.00432 -0.00996 -1.05358 D13 1.09168 -0.00011 -0.00510 -0.00419 -0.00928 1.08239 D14 3.11826 -0.00011 -0.00532 -0.00413 -0.00945 3.10881 D15 1.01025 0.00014 -0.00228 -0.00032 -0.00260 1.00766 D16 -3.13764 0.00013 -0.00173 -0.00019 -0.00192 -3.13956 D17 -1.11106 0.00013 -0.00196 -0.00012 -0.00208 -1.11314 D18 -3.13682 0.00001 -0.00070 -0.00089 -0.00159 -3.13841 D19 -1.00723 -0.00001 -0.00065 -0.00139 -0.00204 -1.00928 D20 1.00882 -0.00005 -0.00140 -0.00202 -0.00341 1.00541 D21 1.01597 0.00001 -0.00117 -0.00077 -0.00194 1.01403 D22 -3.13763 -0.00001 -0.00112 -0.00127 -0.00239 -3.14003 D23 -1.12158 -0.00005 -0.00187 -0.00190 -0.00376 -1.12534 D24 -1.01470 0.00003 -0.00073 -0.00087 -0.00160 -1.01630 D25 1.11488 0.00002 -0.00068 -0.00138 -0.00206 1.11282 D26 3.13093 -0.00002 -0.00142 -0.00200 -0.00343 3.12751 D27 3.09812 -0.00008 -0.00258 -0.00326 -0.00584 3.09228 D28 0.98501 -0.00002 -0.00212 -0.00311 -0.00524 0.97978 D29 -1.04653 0.00000 -0.00250 -0.00259 -0.00509 -1.05161 D30 0.96932 -0.00005 -0.00249 -0.00251 -0.00499 0.96433 D31 -1.14379 0.00001 -0.00203 -0.00236 -0.00439 -1.14818 D32 3.10786 0.00003 -0.00240 -0.00184 -0.00424 3.10362 D33 -1.05948 -0.00004 -0.00215 -0.00234 -0.00449 -1.06397 D34 3.11060 0.00002 -0.00169 -0.00220 -0.00389 3.10671 D35 1.07906 0.00004 -0.00207 -0.00168 -0.00374 1.07532 D36 -3.05673 0.00006 -0.00033 0.00030 -0.00003 -3.05676 D37 1.13300 -0.00002 0.00049 -0.00001 0.00049 1.13349 D38 -0.98498 0.00001 -0.00033 0.00008 -0.00025 -0.98523 D39 -0.94139 0.00005 -0.00050 0.00004 -0.00046 -0.94185 D40 -3.03485 -0.00003 0.00032 -0.00027 0.00006 -3.03479 D41 1.13036 -0.00000 -0.00050 -0.00018 -0.00068 1.12968 D42 1.07452 0.00005 -0.00057 -0.00037 -0.00094 1.07357 D43 -1.01894 -0.00003 0.00025 -0.00068 -0.00042 -1.01937 D44 -3.13692 -0.00000 -0.00057 -0.00059 -0.00116 -3.13808 D45 -2.89925 -0.00023 -0.00062 -0.00253 -0.00314 -2.90239 D46 -0.70268 -0.00010 -0.00104 -0.00200 -0.00305 -0.70573 D47 1.29742 -0.00021 -0.00141 -0.00259 -0.00400 1.29342 D48 2.76820 0.00007 0.00276 -0.00446 -0.00170 2.76650 D49 0.78396 -0.00015 0.00359 -0.00463 -0.00105 0.78292 D50 -1.40157 -0.00002 0.00232 -0.00628 -0.00395 -1.40552 D51 0.61674 0.00005 0.00372 -0.00439 -0.00067 0.61608 D52 -1.36749 -0.00018 0.00455 -0.00456 -0.00002 -1.36751 D53 2.73016 -0.00005 0.00329 -0.00621 -0.00293 2.72724 D54 -1.38356 0.00011 0.00419 -0.00409 0.00011 -1.38345 D55 2.91539 -0.00012 0.00503 -0.00426 0.00076 2.91615 D56 0.72986 0.00001 0.00376 -0.00591 -0.00214 0.72771 D57 0.59812 0.00005 -0.00219 0.00771 0.00552 0.60364 D58 -1.49400 -0.00000 -0.00257 0.00747 0.00490 -1.48911 D59 2.72168 0.00008 -0.00215 0.00662 0.00447 2.72615 D60 1.67505 0.00020 0.00496 -0.01241 -0.00745 1.66760 D61 -0.32338 -0.00010 0.00427 -0.01122 -0.00695 -0.33033 D62 -2.43842 0.00005 0.00500 -0.01087 -0.00587 -2.44429 D63 -2.51641 0.00015 0.00464 -0.01235 -0.00770 -2.52411 D64 1.76835 -0.00015 0.00395 -0.01115 -0.00720 1.76114 D65 -0.34670 0.00000 0.00468 -0.01080 -0.00612 -0.35282 D66 -0.42314 0.00020 0.00558 -0.01123 -0.00566 -0.42879 D67 -2.42157 -0.00011 0.00488 -0.01004 -0.00515 -2.42672 D68 1.74657 0.00005 0.00561 -0.00969 -0.00408 1.74250 D69 -1.86479 -0.00028 0.00406 -0.01168 -0.00762 -1.87241 D70 0.79692 0.00001 -0.02284 0.01616 -0.00667 0.79024 D71 0.20491 -0.00008 0.00521 -0.01276 -0.00756 0.19735 D72 2.86661 0.00022 -0.02169 0.01507 -0.00662 2.86000 D73 2.26539 -0.00016 0.00341 -0.01312 -0.00971 2.25567 D74 -1.35609 0.00013 -0.02349 0.01472 -0.00877 -1.36486 D75 -0.19197 0.00000 -0.00520 0.00998 0.00478 -0.18719 D76 1.91655 -0.00004 -0.00791 0.01107 0.00316 1.91971 D77 -2.29119 0.00004 -0.00603 0.01151 0.00548 -2.28571 D78 -2.33490 0.00014 -0.00656 0.01182 0.00525 -2.32965 D79 -0.22639 0.00009 -0.00927 0.01291 0.00363 -0.22276 D80 1.84906 0.00018 -0.00739 0.01335 0.00596 1.85501 D81 1.89634 0.00005 -0.00501 0.01074 0.00573 1.90207 D82 -2.27833 0.00000 -0.00772 0.01183 0.00411 -2.27422 D83 -0.20289 0.00009 -0.00583 0.01227 0.00644 -0.19645 D84 3.06076 0.00025 0.00134 0.00841 0.00975 3.07051 D85 -0.09358 0.00012 0.00101 0.00742 0.00844 -0.08513 D86 0.37790 -0.00007 0.02675 -0.01860 0.00814 0.38603 D87 -2.77644 -0.00020 0.02643 -0.01959 0.00683 -2.76961 D88 -0.07738 0.00005 -0.00759 0.00183 -0.00575 -0.08313 D89 -2.68113 -0.00025 0.02517 -0.01981 0.00532 -2.67581 D90 3.05148 -0.00007 -0.00791 0.00084 -0.00705 3.04443 D91 0.44772 -0.00038 0.02485 -0.02079 0.00402 0.45174 D92 2.24395 -0.00003 0.00913 -0.00921 -0.00010 2.24385 D93 0.19523 -0.00004 0.01059 -0.00938 0.00119 0.19642 D94 -1.87221 -0.00012 0.01026 -0.00837 0.00188 -1.87033 D95 -1.46174 0.00017 -0.02557 0.01297 -0.01259 -1.47432 D96 2.77273 0.00017 -0.02411 0.01280 -0.01130 2.76143 D97 0.70529 0.00008 -0.02443 0.01382 -0.01061 0.69469 Item Value Threshold Converged? Maximum Force 0.002799 0.002500 NO RMS Force 0.000493 0.001667 YES Maximum Displacement 0.222310 0.010000 NO RMS Displacement 0.026977 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210729 0.000000 3 O 1.357412 2.249905 0.000000 4 C 1.514545 2.426749 2.385990 0.000000 5 C 2.572223 3.608863 2.885021 1.536444 0.000000 6 C 3.925254 4.883452 4.340840 2.551338 1.534337 7 C 5.124675 6.124628 5.293066 3.923770 2.552976 8 C 6.459859 7.413450 6.728539 5.121727 3.931909 9 S 7.907085 8.879701 8.010926 6.701320 5.337424 10 C 9.052926 10.014046 9.258926 7.699151 6.519471 11 C 8.559554 9.550785 8.773054 7.146261 6.143969 12 N 9.113683 10.184160 9.150797 7.768899 6.768776 13 C 8.316481 9.444551 8.201918 7.073894 6.082106 14 O 8.837748 10.002403 8.563987 7.708289 6.754694 15 N 6.990791 8.103874 6.952356 5.721517 4.716237 16 C 6.998099 8.005030 7.217189 5.592458 4.618595 17 H 2.116348 3.006891 2.736110 1.100312 2.168017 18 H 2.106450 2.536775 3.280860 1.093785 2.188347 19 H 2.813086 3.982615 2.587182 2.163257 1.095807 20 H 2.808294 3.650749 3.147562 2.165010 1.098441 21 H 4.194873 4.947031 4.895713 2.774946 2.164802 22 H 4.194692 5.193225 4.554677 2.766695 2.159771 23 H 5.217927 6.122597 5.405144 4.187222 2.752573 24 H 5.284190 6.387618 5.173570 4.235214 2.807659 25 H 6.605191 7.432042 7.077658 5.218122 4.199104 26 H 9.382674 10.257829 9.727064 7.995046 6.895447 27 H 9.973047 10.969632 10.087251 8.655104 7.422366 28 H 9.003859 9.926017 9.346170 7.533282 6.689388 29 H 10.079959 11.161583 10.073501 8.752818 7.710882 30 H 6.319399 7.456884 6.208040 5.121393 4.243449 31 H 6.720908 7.656260 7.091186 5.248334 4.547901 32 H 1.875757 2.271399 0.975989 3.210290 3.800550 6 7 8 9 10 6 C 0.000000 7 C 1.537046 0.000000 8 C 2.571012 1.531864 0.000000 9 S 4.209939 2.794546 1.845515 0.000000 10 C 5.151713 4.033413 2.603645 1.832912 0.000000 11 C 4.706734 3.917079 2.539276 2.740838 1.551524 12 N 5.460199 4.668767 3.558162 3.559990 2.535576 13 C 4.964123 4.257818 3.568507 3.815788 3.427208 14 O 5.814611 5.153998 4.672945 4.802771 4.504716 15 N 3.580569 2.976242 2.509761 3.288308 3.368634 16 C 3.196362 2.605554 1.548314 2.702304 2.551405 17 H 2.796917 4.224315 5.274647 6.942410 7.752177 18 H 2.804290 4.239455 5.259485 6.902657 7.801301 19 H 2.168142 2.784933 4.233331 5.456944 6.707052 20 H 2.161484 2.776556 4.194905 5.379327 6.746214 21 H 1.099695 2.168701 2.783968 4.478859 5.263978 22 H 1.100496 2.178285 2.838849 4.573146 5.212679 23 H 2.156669 1.097698 2.148929 2.905592 4.424643 24 H 2.175163 1.096689 2.152435 2.977985 4.283385 25 H 2.785158 2.158638 1.099076 2.417253 2.857826 26 H 5.481311 4.490251 3.006311 2.434366 1.095792 27 H 6.112287 4.903476 3.575853 2.424739 1.093445 28 H 5.185064 4.624658 3.201724 3.602067 2.166778 29 H 6.421101 5.531695 4.386781 4.036806 2.836614 30 H 3.316490 3.051978 3.042266 4.064299 4.340783 31 H 3.080274 3.023480 2.176747 3.657512 3.362971 32 H 5.284036 6.213361 7.668799 8.908196 10.202067 11 12 13 14 15 11 C 0.000000 12 N 1.447505 0.000000 13 C 2.370114 1.382330 0.000000 14 O 3.541739 2.325863 1.217674 0.000000 15 N 2.361253 2.217878 1.385847 2.328303 0.000000 16 C 1.574434 2.352261 2.367387 3.539004 1.449183 17 H 6.992004 7.481757 6.719705 7.274391 5.432487 18 H 7.289738 8.072297 7.539662 8.290002 6.174950 19 H 6.296044 6.705796 5.836732 6.339147 4.547130 20 H 6.613040 7.345012 6.748370 7.465433 5.395985 21 H 4.889626 5.859070 5.587672 6.551173 4.244299 22 H 4.447993 5.032010 4.441925 5.230560 3.090830 23 H 4.645891 5.490468 5.174432 6.058953 3.973469 24 H 4.099873 4.522934 3.846655 4.548272 2.646903 25 H 2.905394 4.178016 4.419958 5.584242 3.410824 26 H 2.184162 3.384288 4.383785 5.502611 4.224163 27 H 2.203738 2.638827 3.624476 4.514553 3.923405 28 H 1.097279 2.098274 3.161709 4.277258 3.183394 29 H 2.162247 1.008797 2.059596 2.612602 3.134845 30 H 3.306233 3.112385 2.049594 2.604933 1.008223 31 H 2.214865 3.002027 3.031533 4.129009 2.115811 32 H 9.743358 10.113019 9.143917 9.466437 7.909978 16 17 18 19 20 16 C 0.000000 17 H 5.433971 0.000000 18 H 5.797293 1.762611 0.000000 19 H 4.781024 2.506127 3.082760 0.000000 20 H 5.178078 3.072946 2.544765 1.756317 0.000000 21 H 3.508368 3.124246 2.578864 3.072952 2.513609 22 H 2.884845 2.558875 3.102738 2.520916 3.065919 23 H 3.523787 4.731966 4.419295 3.070818 2.521618 24 H 2.833351 4.425344 4.786523 2.592315 3.133253 25 H 2.152847 5.441516 5.124096 4.743475 4.363277 26 H 3.137466 8.103987 7.948935 7.236846 7.048908 27 H 3.414752 8.689153 8.818059 7.508410 7.637509 28 H 2.216784 7.329584 7.547797 6.963250 7.186207 29 H 3.315282 8.475098 9.065763 7.609391 8.247067 30 H 2.153799 4.719763 5.686558 3.956035 5.055546 31 H 1.099279 4.976211 5.333517 4.855802 5.217466 32 H 8.189975 3.569126 3.970483 3.517812 3.916660 21 22 23 24 25 21 H 0.000000 22 H 1.756444 0.000000 23 H 2.523452 3.073679 0.000000 24 H 3.079354 2.528363 1.758157 0.000000 25 H 2.545847 3.148975 2.501841 3.058875 0.000000 26 H 5.372663 5.615153 4.761979 4.957167 2.843851 27 H 6.304498 6.147521 5.254798 4.985576 3.929049 28 H 5.176264 4.856728 5.348483 4.964180 3.231085 29 H 6.817035 6.028335 6.278035 5.335922 4.981822 30 H 4.119511 2.652959 4.104621 2.594428 3.915223 31 H 3.193739 2.550357 3.979270 3.428181 2.365813 32 H 5.785236 5.522585 6.248665 6.083449 7.999408 26 27 28 29 30 26 H 0.000000 27 H 1.772469 0.000000 28 H 2.304250 2.790612 0.000000 29 H 3.656040 2.538074 2.652462 0.000000 30 H 5.152792 4.924425 4.017231 4.007269 0.000000 31 H 3.701373 4.281289 2.360991 3.981241 2.467038 32 H 10.663228 11.022880 10.319703 11.028378 7.154834 31 32 31 H 0.000000 32 H 8.063292 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.241992 0.249124 0.105440 2 8 0 6.279380 -0.191098 0.548042 3 8 0 5.195523 0.986534 -1.033258 4 6 0 3.876584 0.089022 0.740951 5 6 0 2.757046 -0.326847 -0.225666 6 6 0 1.405598 -0.491070 0.482013 7 6 0 0.285231 -0.911465 -0.482639 8 6 0 -1.063559 -1.150982 0.202931 9 16 0 -2.318810 -1.789763 -0.989642 10 6 0 -3.650824 -1.442046 0.220482 11 6 0 -3.260512 -0.160435 1.003015 12 7 0 -3.825982 1.072296 0.497160 13 6 0 -2.908426 1.883957 -0.143256 14 8 0 -3.137847 2.934643 -0.714357 15 7 0 -1.672279 1.276045 0.008251 16 6 0 -1.714828 0.096362 0.848886 17 1 0 3.622261 1.054076 1.204282 18 1 0 3.992975 -0.633234 1.554072 19 1 0 2.671738 0.417358 -1.025463 20 1 0 3.028494 -1.273555 -0.712114 21 1 0 1.500653 -1.237955 1.283548 22 1 0 1.144635 0.455018 0.979918 23 1 0 0.586405 -1.836554 -0.991016 24 1 0 0.154677 -0.154449 -1.265332 25 1 0 -0.938381 -1.906540 0.991240 26 1 0 -3.755715 -2.285762 0.911786 27 1 0 -4.598344 -1.318053 -0.310982 28 1 0 -3.530607 -0.299214 2.057439 29 1 0 -4.796548 1.152855 0.234133 30 1 0 -0.862996 1.876985 -0.012865 31 1 0 -1.253999 0.283252 1.829255 32 1 0 6.117280 1.049252 -1.347876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9341268 0.1693888 0.1540250 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1217.7761786785 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10261691 A.U. after 12 cycles Convg = 0.6262D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002848414 RMS 0.000426706 Step number 24 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 2.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00074 0.00190 0.00231 0.00232 0.00234 Eigenvalues --- 0.00392 0.00467 0.00749 0.02066 0.02376 Eigenvalues --- 0.02971 0.03385 0.03421 0.03444 0.03532 Eigenvalues --- 0.03836 0.03883 0.03977 0.04145 0.04231 Eigenvalues --- 0.04467 0.04719 0.04737 0.04742 0.04868 Eigenvalues --- 0.05044 0.05421 0.05938 0.06003 0.06171 Eigenvalues --- 0.07314 0.08231 0.08283 0.08402 0.08524 Eigenvalues --- 0.08806 0.10300 0.10862 0.10988 0.12157 Eigenvalues --- 0.12175 0.12328 0.13229 0.13541 0.14080 Eigenvalues --- 0.14299 0.17087 0.18366 0.18571 0.21707 Eigenvalues --- 0.21870 0.22025 0.22217 0.22552 0.23865 Eigenvalues --- 0.24420 0.24963 0.25443 0.26072 0.26387 Eigenvalues --- 0.27174 0.27540 0.27554 0.27794 0.27827 Eigenvalues --- 0.28677 0.34163 0.34302 0.34328 0.34345 Eigenvalues --- 0.34373 0.34380 0.34394 0.34418 0.34434 Eigenvalues --- 0.34490 0.34509 0.34579 0.34630 0.35824 Eigenvalues --- 0.42245 0.49354 0.58537 0.61156 0.62954 Eigenvalues --- 0.70520 0.71439 0.93181 0.98053 1.02143 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.697 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.59091 -0.59091 Cosine: 0.992 > 0.970 Length: 1.082 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.02372178 RMS(Int)= 0.00091546 Iteration 2 RMS(Cart)= 0.00107758 RMS(Int)= 0.00002261 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00002258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28795 0.00007 0.00064 -0.00006 0.00058 2.28853 R2 2.56514 0.00078 -0.00373 0.00037 -0.00336 2.56178 R3 2.86208 -0.00029 0.00228 -0.00049 0.00179 2.86387 R4 1.84435 -0.00005 0.00310 -0.00033 0.00277 1.84712 R5 2.90346 0.00027 0.00035 0.00111 0.00146 2.90492 R6 2.07929 -0.00034 0.00000 -0.00073 -0.00072 2.07856 R7 2.06695 0.00009 -0.00048 -0.00000 -0.00048 2.06647 R8 2.89948 -0.00002 -0.00016 -0.00002 -0.00019 2.89929 R9 2.07078 0.00012 0.00021 0.00015 0.00036 2.07114 R10 2.07575 -0.00003 0.00030 -0.00008 0.00022 2.07597 R11 2.90460 0.00005 -0.00026 0.00012 -0.00015 2.90445 R12 2.07812 -0.00004 0.00011 -0.00004 0.00006 2.07819 R13 2.07964 -0.00009 0.00018 -0.00009 0.00008 2.07972 R14 2.89480 0.00003 0.00004 -0.00017 -0.00013 2.89468 R15 2.07435 -0.00003 0.00007 -0.00003 0.00004 2.07439 R16 2.07244 -0.00000 0.00014 0.00003 0.00018 2.07262 R17 3.48752 0.00016 0.00121 0.00002 0.00125 3.48876 R18 2.92589 -0.00003 -0.00037 0.00092 0.00056 2.92645 R19 2.07695 -0.00001 -0.00017 0.00002 -0.00015 2.07680 R20 3.46370 0.00000 0.00078 -0.00044 0.00035 3.46405 R21 2.93196 -0.00012 -0.00101 -0.00081 -0.00182 2.93013 R22 2.07075 -0.00002 -0.00010 0.00012 0.00003 2.07078 R23 2.06631 0.00003 -0.00012 -0.00001 -0.00013 2.06618 R24 2.73539 0.00193 0.00067 -0.00015 0.00053 2.73591 R25 2.97525 0.00024 0.00093 0.00079 0.00168 2.97693 R26 2.07356 -0.00005 0.00009 0.00021 0.00031 2.07386 R27 2.61223 0.00285 -0.00055 -0.00067 -0.00120 2.61103 R28 1.90635 0.00096 0.00063 -0.00025 0.00038 1.90673 R29 2.30107 -0.00104 0.00036 -0.00004 0.00031 2.30138 R30 2.61887 0.00282 0.00030 -0.00011 0.00021 2.61908 R31 2.73856 0.00198 0.00040 -0.00025 0.00015 2.73870 R32 1.90527 0.00127 0.00052 -0.00009 0.00043 1.90570 R33 2.07734 -0.00014 -0.00001 -0.00011 -0.00012 2.07721 A1 2.13356 0.00035 0.00224 -0.00004 0.00219 2.13575 A2 2.19030 0.00043 0.00036 0.00162 0.00197 2.19227 A3 1.95904 -0.00078 -0.00256 -0.00145 -0.00402 1.95502 A4 1.84730 0.00016 0.00346 0.00046 0.00393 1.85123 A5 2.00593 -0.00111 -0.00535 -0.00500 -0.01038 1.99555 A6 1.86748 0.00044 0.00242 0.00308 0.00548 1.87296 A7 1.86064 0.00051 -0.00016 0.00147 0.00128 1.86192 A8 1.91123 0.00015 -0.00079 -0.00042 -0.00120 1.91003 A9 1.94604 -0.00000 0.00128 -0.00137 -0.00011 1.94593 A10 1.86577 0.00010 0.00330 0.00299 0.00627 1.87204 A11 1.96124 0.00005 0.00070 0.00012 0.00082 1.96206 A12 1.90931 -0.00008 -0.00026 -0.00085 -0.00111 1.90819 A13 1.90903 -0.00001 -0.00006 0.00003 -0.00002 1.90901 A14 1.91852 -0.00002 0.00009 -0.00018 -0.00010 1.91842 A15 1.90676 0.00000 -0.00058 0.00032 -0.00026 1.90650 A16 1.85599 0.00006 0.00007 0.00059 0.00066 1.85665 A17 1.96257 0.00001 0.00060 -0.00011 0.00049 1.96307 A18 1.91000 -0.00004 -0.00060 -0.00006 -0.00067 1.90933 A19 1.90237 0.00001 -0.00000 -0.00008 -0.00008 1.90228 A20 1.91207 0.00003 -0.00020 0.00026 0.00007 1.91213 A21 1.92435 -0.00004 0.00053 -0.00013 0.00040 1.92475 A22 1.84898 0.00004 -0.00040 0.00013 -0.00027 1.84871 A23 1.98634 -0.00011 0.00016 -0.00005 0.00011 1.98645 A24 1.89776 0.00007 -0.00011 0.00023 0.00012 1.89788 A25 1.92398 -0.00002 0.00027 -0.00019 0.00009 1.92407 A26 1.89344 -0.00000 -0.00030 -0.00008 -0.00038 1.89307 A27 1.89918 0.00009 0.00009 0.00004 0.00013 1.89931 A28 1.85862 -0.00001 -0.00015 0.00006 -0.00009 1.85853 A29 1.94313 0.00007 -0.00063 0.00035 -0.00027 1.94287 A30 2.01652 0.00004 0.00041 -0.00010 0.00032 2.01684 A31 1.90520 -0.00006 0.00083 -0.00043 0.00040 1.90559 A32 1.83624 -0.00000 -0.00009 0.00134 0.00123 1.83747 A33 1.87864 -0.00006 -0.00022 -0.00065 -0.00087 1.87777 A34 1.87810 0.00002 -0.00037 -0.00054 -0.00091 1.87719 A35 1.57279 -0.00002 -0.00096 -0.00035 -0.00131 1.57147 A36 1.88271 0.00000 -0.00070 -0.00050 -0.00124 1.88147 A37 1.91772 -0.00009 -0.00011 -0.00015 -0.00025 1.91747 A38 1.90747 0.00008 -0.00054 0.00055 0.00002 1.90749 A39 1.91974 0.00004 0.00071 0.00000 0.00071 1.92045 A40 1.94923 0.00003 0.00011 0.00014 0.00027 1.94950 A41 1.88704 -0.00006 0.00053 -0.00005 0.00048 1.88752 A42 2.01411 -0.00029 -0.00022 -0.00119 -0.00138 2.01273 A43 1.90957 0.00005 0.00027 0.00002 0.00026 1.90983 A44 1.89470 0.00006 0.00086 0.00041 0.00128 1.89598 A45 1.78278 0.00042 -0.00027 0.00033 0.00004 1.78282 A46 1.92556 -0.00009 0.00030 0.00031 0.00060 1.92616 A47 1.93516 -0.00014 -0.00109 0.00013 -0.00095 1.93421 A48 1.98520 0.00007 0.00058 0.00252 0.00298 1.98819 A49 2.13527 -0.00004 0.00064 0.00470 0.00520 2.14047 A50 2.06115 0.00011 -0.00086 0.00508 0.00407 2.06522 A51 2.21289 0.00054 0.00008 0.00110 0.00116 2.21405 A52 1.85861 -0.00090 0.00037 -0.00166 -0.00126 1.85735 A53 2.21159 0.00036 -0.00046 0.00056 0.00009 2.21168 A54 1.97611 0.00011 -0.00034 0.00246 0.00205 1.97816 A55 2.04006 -0.00001 -0.00244 0.00530 0.00280 2.04286 A56 2.11871 0.00010 -0.00094 0.00571 0.00470 2.12342 A57 1.89905 -0.00009 -0.00048 0.00041 -0.00008 1.89897 A58 1.98388 -0.00008 -0.00077 0.00111 0.00036 1.98425 A59 1.90996 0.00002 0.00044 -0.00083 -0.00039 1.90957 A60 1.79095 0.00035 0.00029 0.00014 0.00040 1.79136 A61 1.93048 0.00002 -0.00107 0.00025 -0.00081 1.92967 A62 1.94618 -0.00020 0.00147 -0.00097 0.00050 1.94668 D1 0.00017 -0.00003 0.00096 0.00043 0.00139 0.00156 D2 3.11687 0.00030 0.00262 0.00606 0.00868 3.12555 D3 -2.33552 0.00031 0.07078 0.03417 0.10493 -2.23059 D4 1.82164 0.00051 0.07348 0.03568 0.10918 1.93081 D5 -0.16986 -0.00005 0.06867 0.03014 0.09881 -0.07105 D6 0.83194 -0.00003 0.06903 0.02835 0.09736 0.92930 D7 -1.29409 0.00016 0.07173 0.02986 0.10160 -1.19249 D8 2.99760 -0.00040 0.06692 0.02432 0.09124 3.08884 D9 3.12748 0.00001 -0.00475 0.00057 -0.00418 3.12329 D10 -1.01974 -0.00004 -0.00435 -0.00018 -0.00454 -1.02428 D11 1.00667 -0.00002 -0.00445 0.00007 -0.00438 1.00229 D12 -1.05358 -0.00007 -0.00589 0.00084 -0.00504 -1.05861 D13 1.08239 -0.00011 -0.00549 0.00008 -0.00540 1.07700 D14 3.10881 -0.00010 -0.00558 0.00033 -0.00524 3.10357 D15 1.00766 0.00016 -0.00154 0.00343 0.00189 1.00955 D16 -3.13956 0.00011 -0.00113 0.00267 0.00153 -3.13803 D17 -1.11314 0.00013 -0.00123 0.00292 0.00169 -1.11146 D18 -3.13841 -0.00006 -0.00094 -0.00464 -0.00558 3.13920 D19 -1.00928 -0.00005 -0.00121 -0.00442 -0.00563 -1.01491 D20 1.00541 -0.00002 -0.00202 -0.00434 -0.00636 0.99905 D21 1.01403 0.00002 -0.00114 -0.00350 -0.00464 1.00939 D22 -3.14003 0.00003 -0.00141 -0.00328 -0.00470 3.13846 D23 -1.12534 0.00006 -0.00222 -0.00320 -0.00543 -1.13077 D24 -1.01630 -0.00004 -0.00095 -0.00430 -0.00524 -1.02155 D25 1.11282 -0.00002 -0.00122 -0.00408 -0.00530 1.10753 D26 3.12751 0.00000 -0.00203 -0.00400 -0.00603 3.12148 D27 3.09228 -0.00002 -0.00345 0.00081 -0.00264 3.08964 D28 0.97978 0.00001 -0.00309 0.00078 -0.00232 0.97746 D29 -1.05161 -0.00000 -0.00301 0.00068 -0.00233 -1.05394 D30 0.96433 0.00000 -0.00295 0.00078 -0.00217 0.96215 D31 -1.14818 0.00003 -0.00259 0.00074 -0.00185 -1.15003 D32 3.10362 0.00002 -0.00251 0.00065 -0.00186 3.10176 D33 -1.06397 -0.00003 -0.00266 0.00053 -0.00212 -1.06609 D34 3.10671 -0.00001 -0.00230 0.00050 -0.00180 3.10491 D35 1.07532 -0.00002 -0.00221 0.00040 -0.00181 1.07351 D36 -3.05676 0.00004 -0.00002 0.00108 0.00106 -3.05571 D37 1.13349 -0.00004 0.00029 -0.00089 -0.00060 1.13289 D38 -0.98523 -0.00004 -0.00015 0.00022 0.00007 -0.98516 D39 -0.94185 0.00005 -0.00027 0.00128 0.00100 -0.94084 D40 -3.03479 -0.00003 0.00003 -0.00069 -0.00065 -3.03544 D41 1.12968 -0.00003 -0.00040 0.00042 0.00002 1.12970 D42 1.07357 0.00008 -0.00056 0.00133 0.00077 1.07434 D43 -1.01937 -0.00000 -0.00025 -0.00064 -0.00089 -1.02025 D44 -3.13808 0.00000 -0.00069 0.00047 -0.00022 -3.13830 D45 -2.90239 -0.00017 -0.00186 0.00079 -0.00105 -2.90345 D46 -0.70573 -0.00008 -0.00180 0.00179 0.00001 -0.70572 D47 1.29342 -0.00009 -0.00237 0.00152 -0.00083 1.29258 D48 2.76650 0.00015 -0.00100 -0.00621 -0.00721 2.75929 D49 0.78292 -0.00019 -0.00062 -0.00726 -0.00786 0.77506 D50 -1.40552 0.00012 -0.00234 -0.00615 -0.00849 -1.41401 D51 0.61608 0.00004 -0.00039 -0.00759 -0.00800 0.60808 D52 -1.36751 -0.00030 -0.00001 -0.00865 -0.00864 -1.37615 D53 2.72724 0.00001 -0.00173 -0.00754 -0.00927 2.71797 D54 -1.38345 0.00010 0.00007 -0.00724 -0.00718 -1.39063 D55 2.91615 -0.00023 0.00045 -0.00830 -0.00783 2.90832 D56 0.72771 0.00007 -0.00127 -0.00719 -0.00846 0.71926 D57 0.60364 0.00005 0.00326 0.00442 0.00766 0.61130 D58 -1.48911 0.00006 0.00289 0.00480 0.00769 -1.48141 D59 2.72615 0.00013 0.00264 0.00462 0.00724 2.73339 D60 1.66760 0.00035 -0.00440 -0.00970 -0.01411 1.65349 D61 -0.33033 -0.00004 -0.00411 -0.00941 -0.01351 -0.34384 D62 -2.44429 0.00006 -0.00347 -0.00983 -0.01330 -2.45759 D63 -2.52411 0.00026 -0.00455 -0.01018 -0.01475 -2.53886 D64 1.76114 -0.00013 -0.00426 -0.00989 -0.01415 1.74700 D65 -0.35282 -0.00002 -0.00362 -0.01031 -0.01393 -0.36675 D66 -0.42879 0.00023 -0.00334 -0.01015 -0.01350 -0.44229 D67 -2.42672 -0.00016 -0.00305 -0.00985 -0.01289 -2.43962 D68 1.74250 -0.00005 -0.00241 -0.01028 -0.01268 1.72982 D69 -1.87241 -0.00029 -0.00450 -0.01187 -0.01637 -1.88878 D70 0.79024 0.00005 -0.00394 0.01653 0.01262 0.80286 D71 0.19735 -0.00010 -0.00447 -0.01223 -0.01672 0.18062 D72 2.86000 0.00024 -0.00391 0.01617 0.01227 2.87227 D73 2.25567 -0.00008 -0.00574 -0.01177 -0.01754 2.23814 D74 -1.36486 0.00026 -0.00518 0.01662 0.01146 -1.35340 D75 -0.18719 -0.00001 0.00282 0.01091 0.01374 -0.17345 D76 1.91971 0.00004 0.00187 0.01246 0.01433 1.93404 D77 -2.28571 0.00001 0.00324 0.01152 0.01476 -2.27095 D78 -2.32965 0.00006 0.00310 0.01211 0.01520 -2.31446 D79 -0.22276 0.00012 0.00215 0.01366 0.01579 -0.20697 D80 1.85501 0.00009 0.00352 0.01272 0.01622 1.87123 D81 1.90207 0.00001 0.00339 0.01152 0.01490 1.91697 D82 -2.27422 0.00006 0.00243 0.01307 0.01549 -2.25873 D83 -0.19645 0.00003 0.00380 0.01213 0.01593 -0.18052 D84 3.07051 0.00013 0.00576 0.00590 0.01168 3.08220 D85 -0.08513 0.00010 0.00499 0.00574 0.01075 -0.07438 D86 0.38603 -0.00015 0.00481 -0.02112 -0.01632 0.36972 D87 -2.76961 -0.00018 0.00403 -0.02129 -0.01725 -2.78686 D88 -0.08313 0.00011 -0.00340 0.00421 0.00082 -0.08230 D89 -2.67581 -0.00024 0.00314 -0.02004 -0.01691 -2.69272 D90 3.04443 0.00008 -0.00417 0.00405 -0.00009 3.04434 D91 0.45174 -0.00027 0.00238 -0.02020 -0.01783 0.43391 D92 2.24385 -0.00005 -0.00006 -0.01023 -0.01033 2.23352 D93 0.19642 -0.00012 0.00070 -0.01133 -0.01065 0.18577 D94 -1.87033 -0.00024 0.00111 -0.01125 -0.01016 -1.88049 D95 -1.47432 0.00028 -0.00744 0.01505 0.00761 -1.46672 D96 2.76143 0.00022 -0.00667 0.01394 0.00728 2.76871 D97 0.69469 0.00009 -0.00627 0.01402 0.00777 0.70245 Item Value Threshold Converged? Maximum Force 0.002848 0.002500 NO RMS Force 0.000427 0.001667 YES Maximum Displacement 0.206580 0.010000 NO RMS Displacement 0.023677 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211036 0.000000 3 O 1.355634 2.249940 0.000000 4 C 1.515494 2.429094 2.382148 0.000000 5 C 2.565120 3.573170 2.914592 1.537217 0.000000 6 C 3.921678 4.860769 4.356842 2.552598 1.534239 7 C 5.118034 6.085375 5.322578 3.925080 2.553251 8 C 6.454955 7.381726 6.750875 5.123019 3.931973 9 S 7.900012 8.834186 8.044361 6.702997 5.337726 10 C 9.047313 9.982381 9.278837 7.699314 6.518844 11 C 8.558686 9.540001 8.778777 7.148860 6.145651 12 N 9.107066 10.174951 9.141321 7.766080 6.763959 13 C 8.304946 9.433993 8.184083 7.064959 6.075221 14 O 8.821010 9.991475 8.534615 7.694052 6.744398 15 N 6.980231 8.090817 6.941403 5.712198 4.711445 16 C 6.996218 7.994627 7.221401 5.592876 4.619893 17 H 2.121008 3.048365 2.689670 1.099929 2.167526 18 H 2.108049 2.536279 3.281787 1.093530 2.188758 19 H 2.804516 3.951498 2.612428 2.163259 1.095998 20 H 2.796748 3.581066 3.207216 2.165757 1.098557 21 H 4.193827 4.924477 4.914629 2.778190 2.164252 22 H 4.192993 5.193414 4.547029 2.765063 2.159655 23 H 5.209130 6.064408 5.451659 4.189624 2.752065 24 H 5.276897 6.351393 5.200006 4.235681 2.809223 25 H 6.601461 7.399647 7.101914 5.220404 4.198647 26 H 9.370688 10.217299 9.743109 7.988582 6.888118 27 H 9.969924 10.939031 10.111472 8.657963 7.424770 28 H 9.010282 9.928585 9.351970 7.541781 6.696752 29 H 10.073815 11.151251 10.066042 8.751049 7.708051 30 H 6.307089 7.449672 6.186092 5.108823 4.236782 31 H 6.728061 7.664192 7.093912 5.255080 4.555241 32 H 1.877936 2.276062 0.977454 3.210903 3.816439 6 7 8 9 10 6 C 0.000000 7 C 1.536968 0.000000 8 C 2.570983 1.531797 0.000000 9 S 4.210262 2.794807 1.846175 0.000000 10 C 5.150715 4.032507 2.602535 1.833096 0.000000 11 C 4.708607 3.916717 2.540167 2.739024 1.550559 12 N 5.456684 4.659640 3.552732 3.548219 2.533878 13 C 4.957573 4.250672 3.566279 3.816125 3.435305 14 O 5.805277 5.145761 4.670935 4.805449 4.515859 15 N 3.573810 2.973925 2.510370 3.296884 3.377334 16 C 3.196562 2.606010 1.548608 2.704330 2.551587 17 H 2.799513 4.224354 5.276757 6.943484 7.753489 18 H 2.806435 4.242918 5.262552 6.906801 7.802826 19 H 2.168129 2.783256 4.232842 5.455627 6.706626 20 H 2.161294 2.779138 4.195682 5.381212 6.746105 21 H 1.099730 2.168707 2.783117 4.478528 5.261401 22 H 1.100541 2.178543 2.840168 4.574931 5.213606 23 H 2.156700 1.097718 2.148606 2.904803 4.423002 24 H 2.175227 1.096782 2.152541 2.978614 4.283334 25 H 2.785464 2.158813 1.098997 2.417097 2.855379 26 H 5.473710 4.484405 3.000043 2.434350 1.095808 27 H 6.113858 4.904954 3.576480 2.424872 1.093375 28 H 5.192923 4.630315 3.208703 3.605601 2.167006 29 H 6.419895 5.526553 4.386224 4.031728 2.842843 30 H 3.308048 3.048864 3.042873 4.071698 4.349003 31 H 3.085956 3.027603 2.176670 3.657160 3.357501 32 H 5.293577 6.229592 7.681661 8.927192 10.213073 11 12 13 14 15 11 C 0.000000 12 N 1.447783 0.000000 13 C 2.372127 1.381697 0.000000 14 O 3.544134 2.326104 1.217839 0.000000 15 N 2.362403 2.216416 1.385957 2.328599 0.000000 16 C 1.575323 2.353218 2.369136 3.540642 1.449260 17 H 6.995944 7.480340 6.708875 7.256317 5.420099 18 H 7.294214 8.072265 7.532275 8.277381 6.165548 19 H 6.297310 6.699522 5.829871 6.328752 4.544787 20 H 6.615165 7.340123 6.743872 7.458639 5.394853 21 H 4.891953 5.857809 5.582167 6.543118 4.236438 22 H 4.451583 5.032379 4.436470 5.221444 3.082220 23 H 4.645247 5.479615 5.167214 6.050788 3.972592 24 H 4.097292 4.509249 3.836588 4.537050 2.645917 25 H 2.909214 4.177891 4.419965 5.584014 3.410030 26 H 2.183841 3.386758 4.389928 5.512165 4.226466 27 H 2.203019 2.639522 3.640593 4.536058 3.939872 28 H 1.097441 2.099064 3.158053 4.272482 3.178655 29 H 2.165630 1.008997 2.061613 2.614843 3.137400 30 H 3.309780 3.115071 2.051574 2.605233 1.008451 31 H 2.215012 3.009931 3.037583 4.134627 2.116181 32 H 9.745659 10.101356 9.124966 9.436808 7.897759 16 17 18 19 20 16 C 0.000000 17 H 5.435412 0.000000 18 H 5.797820 1.766187 0.000000 19 H 4.783938 2.502703 3.082630 0.000000 20 H 5.179974 3.072580 2.544647 1.757000 0.000000 21 H 3.506717 3.131969 2.583605 3.072681 2.510782 22 H 2.886403 2.559028 3.100753 2.522884 3.065774 23 H 3.524043 4.732789 4.425057 3.066446 2.523641 24 H 2.834363 4.421793 4.788836 2.591888 3.139081 25 H 2.152357 5.446882 5.128398 4.742579 4.361817 26 H 3.131305 8.099777 7.943648 7.230249 7.041740 27 H 3.418786 8.693018 8.821540 7.511763 7.640132 28 H 2.217002 7.339482 7.559040 6.969211 7.194463 29 H 3.318886 8.473520 9.067181 7.604573 8.245116 30 H 2.156776 4.703226 5.673378 3.952978 5.052640 31 H 1.099214 4.987074 5.338055 4.866817 5.222878 32 H 8.191651 3.543312 3.975616 3.527221 3.951719 21 22 23 24 25 21 H 0.000000 22 H 1.756329 0.000000 23 H 2.524284 3.073920 0.000000 24 H 3.079464 2.528113 1.758190 0.000000 25 H 2.545322 3.150933 2.501772 3.059112 0.000000 26 H 5.362911 5.609187 4.756396 4.953057 2.834956 27 H 6.303403 6.151810 5.254304 4.989170 3.926618 28 H 5.186258 4.864270 5.355517 4.965568 3.243873 29 H 6.818247 6.029749 6.271642 5.325982 4.986089 30 H 4.110064 2.642211 4.102302 2.593325 3.914093 31 H 3.194722 2.559861 3.981831 3.434388 2.362218 32 H 5.799141 5.517525 6.275774 6.096009 8.015081 26 27 28 29 30 26 H 0.000000 27 H 1.772733 0.000000 28 H 2.307654 2.786221 0.000000 29 H 3.668066 2.546915 2.653008 0.000000 30 H 5.154072 4.940677 4.015707 4.011736 0.000000 31 H 3.686401 4.279610 2.358781 3.988398 2.473265 32 H 10.670634 11.037365 10.324881 11.017730 7.134746 31 32 31 H 0.000000 32 H 8.068060 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.236860 0.243005 0.101528 2 8 0 6.260151 -0.282075 0.480706 3 8 0 5.200703 1.072731 -0.969915 4 6 0 3.874807 0.090765 0.748332 5 6 0 2.756705 -0.327185 -0.220276 6 6 0 1.403970 -0.493199 0.484305 7 6 0 0.284332 -0.907824 -0.483563 8 6 0 -1.064691 -1.152444 0.199592 9 16 0 -2.318531 -1.785951 -0.998288 10 6 0 -3.650417 -1.447357 0.214836 11 6 0 -3.265201 -0.164510 0.995953 12 7 0 -3.825017 1.066630 0.479257 13 6 0 -2.900323 1.886344 -0.138883 14 8 0 -3.122279 2.942593 -0.702980 15 7 0 -1.665689 1.278784 0.026720 16 6 0 -1.717066 0.090134 0.854262 17 1 0 3.619917 1.057866 1.206141 18 1 0 3.992089 -0.631879 1.560636 19 1 0 2.672265 0.417538 -1.019944 20 1 0 3.030273 -1.273730 -0.706116 21 1 0 1.497542 -1.244079 1.282321 22 1 0 1.143662 0.450665 0.986849 23 1 0 0.585944 -1.829651 -0.997615 24 1 0 0.153944 -0.145941 -1.261679 25 1 0 -0.940035 -1.912928 0.983122 26 1 0 -3.748425 -2.292303 0.905673 27 1 0 -4.599626 -1.328527 -0.314645 28 1 0 -3.543778 -0.298258 2.048988 29 1 0 -4.794947 1.154912 0.215596 30 1 0 -0.854148 1.877182 0.009565 31 1 0 -1.262723 0.264678 1.839847 32 1 0 6.117012 1.119403 -1.306983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9323238 0.1699116 0.1541075 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1217.8647122051 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10271528 A.U. after 12 cycles Convg = 0.6919D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002703586 RMS 0.000417116 Step number 25 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 2.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00058 0.00186 0.00231 0.00233 0.00235 Eigenvalues --- 0.00371 0.00446 0.00753 0.02089 0.02363 Eigenvalues --- 0.02929 0.03383 0.03416 0.03442 0.03512 Eigenvalues --- 0.03844 0.03895 0.03967 0.04166 0.04231 Eigenvalues --- 0.04483 0.04716 0.04738 0.04742 0.04882 Eigenvalues --- 0.05052 0.05403 0.05932 0.06002 0.06167 Eigenvalues --- 0.07319 0.08237 0.08289 0.08431 0.08531 Eigenvalues --- 0.08823 0.10242 0.10851 0.10987 0.12163 Eigenvalues --- 0.12179 0.12325 0.13321 0.13569 0.14234 Eigenvalues --- 0.14359 0.17468 0.18356 0.18586 0.21462 Eigenvalues --- 0.21869 0.22042 0.22225 0.22542 0.24052 Eigenvalues --- 0.24447 0.24973 0.25492 0.25949 0.26376 Eigenvalues --- 0.27140 0.27533 0.27593 0.27784 0.27824 Eigenvalues --- 0.28619 0.34163 0.34281 0.34317 0.34341 Eigenvalues --- 0.34373 0.34377 0.34392 0.34406 0.34421 Eigenvalues --- 0.34484 0.34508 0.34564 0.34641 0.36355 Eigenvalues --- 0.42210 0.48909 0.56689 0.61210 0.62862 Eigenvalues --- 0.68544 0.71514 0.92927 0.95804 1.04337 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.862 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.85694 -0.85694 Cosine: 0.862 > 0.500 Length: 1.355 GDIIS step was calculated using 2 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.02643022 RMS(Int)= 0.00123880 Iteration 2 RMS(Cart)= 0.00141836 RMS(Int)= 0.00004117 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00004110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004110 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28853 -0.00034 0.00050 -0.00041 0.00008 2.28861 R2 2.56178 0.00201 -0.00288 0.00279 -0.00009 2.56169 R3 2.86387 -0.00082 0.00154 -0.00148 0.00006 2.86393 R4 1.84712 -0.00144 0.00237 -0.00138 0.00099 1.84811 R5 2.90492 0.00034 0.00125 0.00142 0.00267 2.90759 R6 2.07856 -0.00042 -0.00062 -0.00088 -0.00150 2.07707 R7 2.06647 0.00012 -0.00041 0.00009 -0.00032 2.06615 R8 2.89929 -0.00001 -0.00016 0.00003 -0.00013 2.89916 R9 2.07114 0.00010 0.00031 0.00009 0.00040 2.07153 R10 2.07597 -0.00009 0.00019 -0.00021 -0.00003 2.07595 R11 2.90445 0.00006 -0.00013 0.00014 0.00002 2.90447 R12 2.07819 -0.00006 0.00006 -0.00014 -0.00009 2.07810 R13 2.07972 -0.00013 0.00007 -0.00016 -0.00008 2.07964 R14 2.89468 0.00002 -0.00011 0.00016 0.00005 2.89473 R15 2.07439 -0.00003 0.00003 -0.00004 -0.00001 2.07437 R16 2.07262 -0.00008 0.00015 -0.00015 -0.00000 2.07261 R17 3.48876 -0.00005 0.00107 -0.00044 0.00064 3.48940 R18 2.92645 0.00004 0.00048 -0.00012 0.00036 2.92680 R19 2.07680 0.00004 -0.00013 0.00012 -0.00001 2.07679 R20 3.46405 -0.00012 0.00030 -0.00025 0.00006 3.46410 R21 2.93013 -0.00005 -0.00156 0.00009 -0.00148 2.92865 R22 2.07078 -0.00000 0.00002 0.00005 0.00008 2.07086 R23 2.06618 0.00005 -0.00011 0.00003 -0.00009 2.06609 R24 2.73591 0.00143 0.00045 0.00077 0.00124 2.73715 R25 2.97693 0.00020 0.00144 -0.00097 0.00041 2.97734 R26 2.07386 -0.00007 0.00026 -0.00009 0.00017 2.07404 R27 2.61103 0.00270 -0.00103 0.00210 0.00112 2.61215 R28 1.90673 0.00055 0.00032 0.00013 0.00046 1.90719 R29 2.30138 -0.00118 0.00027 -0.00085 -0.00058 2.30080 R30 2.61908 0.00243 0.00018 0.00191 0.00211 2.62119 R31 2.73870 0.00160 0.00013 0.00124 0.00134 2.74004 R32 1.90570 0.00089 0.00037 0.00038 0.00075 1.90644 R33 2.07721 -0.00014 -0.00011 -0.00013 -0.00024 2.07698 A1 2.13575 0.00007 0.00188 -0.00028 0.00158 2.13733 A2 2.19227 0.00049 0.00169 0.00151 0.00317 2.19544 A3 1.95502 -0.00055 -0.00345 -0.00115 -0.00462 1.95039 A4 1.85123 -0.00028 0.00336 -0.00130 0.00206 1.85329 A5 1.99555 -0.00102 -0.00889 -0.00415 -0.01308 1.98248 A6 1.87296 0.00040 0.00469 0.00303 0.00768 1.88064 A7 1.86192 0.00057 0.00109 0.00146 0.00246 1.86438 A8 1.91003 0.00017 -0.00103 0.00018 -0.00082 1.90921 A9 1.94593 -0.00016 -0.00010 -0.00255 -0.00268 1.94325 A10 1.87204 0.00012 0.00538 0.00266 0.00800 1.88005 A11 1.96206 -0.00001 0.00070 -0.00033 0.00037 1.96243 A12 1.90819 -0.00005 -0.00095 -0.00011 -0.00106 1.90713 A13 1.90901 -0.00003 -0.00002 -0.00069 -0.00071 1.90830 A14 1.91842 -0.00001 -0.00008 0.00003 -0.00005 1.91837 A15 1.90650 0.00003 -0.00022 0.00024 0.00002 1.90652 A16 1.85665 0.00007 0.00057 0.00092 0.00149 1.85814 A17 1.96307 -0.00008 0.00042 -0.00031 0.00012 1.96318 A18 1.90933 -0.00000 -0.00057 -0.00009 -0.00066 1.90867 A19 1.90228 0.00003 -0.00007 0.00007 -0.00000 1.90228 A20 1.91213 0.00004 0.00006 -0.00013 -0.00008 1.91206 A21 1.92475 -0.00002 0.00034 -0.00005 0.00030 1.92505 A22 1.84871 0.00004 -0.00023 0.00056 0.00033 1.84905 A23 1.98645 -0.00014 0.00009 -0.00048 -0.00038 1.98606 A24 1.89788 0.00005 0.00010 0.00009 0.00019 1.89807 A25 1.92407 -0.00000 0.00007 -0.00024 -0.00016 1.92390 A26 1.89307 0.00003 -0.00032 0.00021 -0.00011 1.89296 A27 1.89931 0.00007 0.00011 0.00038 0.00049 1.89980 A28 1.85853 -0.00001 -0.00007 0.00007 -0.00000 1.85853 A29 1.94287 0.00013 -0.00023 0.00078 0.00055 1.94342 A30 2.01684 0.00003 0.00028 0.00067 0.00096 2.01781 A31 1.90559 -0.00014 0.00034 -0.00054 -0.00020 1.90539 A32 1.83747 -0.00008 0.00105 -0.00095 0.00008 1.83756 A33 1.87777 -0.00005 -0.00075 -0.00027 -0.00101 1.87677 A34 1.87719 0.00011 -0.00078 0.00024 -0.00055 1.87663 A35 1.57147 0.00007 -0.00113 -0.00035 -0.00149 1.56999 A36 1.88147 -0.00002 -0.00106 -0.00036 -0.00148 1.87999 A37 1.91747 -0.00007 -0.00021 0.00029 0.00010 1.91757 A38 1.90749 0.00012 0.00002 0.00045 0.00048 1.90797 A39 1.92045 0.00004 0.00061 -0.00018 0.00043 1.92088 A40 1.94950 -0.00001 0.00023 -0.00002 0.00023 1.94973 A41 1.88752 -0.00006 0.00041 -0.00016 0.00024 1.88776 A42 2.01273 -0.00024 -0.00118 -0.00044 -0.00159 2.01115 A43 1.90983 -0.00002 0.00023 -0.00024 -0.00006 1.90977 A44 1.89598 0.00005 0.00110 -0.00013 0.00097 1.89695 A45 1.78282 0.00045 0.00003 0.00051 0.00054 1.78336 A46 1.92616 -0.00015 0.00051 -0.00034 0.00016 1.92632 A47 1.93421 -0.00007 -0.00081 0.00075 -0.00005 1.93416 A48 1.98819 -0.00001 0.00256 0.00014 0.00250 1.99068 A49 2.14047 -0.00011 0.00446 0.00050 0.00466 2.14513 A50 2.06522 0.00021 0.00349 0.00183 0.00500 2.07022 A51 2.21405 0.00044 0.00099 0.00058 0.00153 2.21558 A52 1.85735 -0.00080 -0.00108 -0.00121 -0.00222 1.85513 A53 2.21168 0.00036 0.00008 0.00064 0.00068 2.21236 A54 1.97816 0.00009 0.00175 0.00028 0.00193 1.98009 A55 2.04286 0.00004 0.00240 0.00061 0.00290 2.04576 A56 2.12342 0.00000 0.00403 0.00005 0.00399 2.12741 A57 1.89897 -0.00003 -0.00007 -0.00008 -0.00016 1.89881 A58 1.98425 -0.00007 0.00031 0.00055 0.00088 1.98512 A59 1.90957 -0.00002 -0.00033 -0.00047 -0.00081 1.90877 A60 1.79136 0.00031 0.00034 0.00005 0.00037 1.79173 A61 1.92967 0.00003 -0.00069 0.00086 0.00018 1.92985 A62 1.94668 -0.00020 0.00043 -0.00082 -0.00038 1.94630 D1 0.00156 -0.00004 0.00119 0.00068 0.00187 0.00344 D2 3.12555 0.00033 0.00744 0.00532 0.01275 3.13830 D3 -2.23059 0.00033 0.08992 0.02618 0.11608 -2.11451 D4 1.93081 0.00048 0.09356 0.02643 0.12003 2.05084 D5 -0.07105 -0.00013 0.08468 0.02124 0.10590 0.03485 D6 0.92930 -0.00006 0.08343 0.02138 0.10479 1.03409 D7 -1.19249 0.00009 0.08707 0.02163 0.10874 -1.08375 D8 3.08884 -0.00052 0.07819 0.01644 0.09461 -3.09974 D9 3.12329 0.00001 -0.00358 -0.00059 -0.00417 3.11912 D10 -1.02428 -0.00004 -0.00389 -0.00085 -0.00474 -1.02902 D11 1.00229 -0.00001 -0.00376 -0.00020 -0.00395 0.99834 D12 -1.05861 -0.00003 -0.00432 0.00064 -0.00366 -1.06227 D13 1.07700 -0.00008 -0.00463 0.00038 -0.00423 1.07277 D14 3.10357 -0.00005 -0.00449 0.00104 -0.00344 3.10013 D15 1.00955 0.00013 0.00162 0.00248 0.00408 1.01362 D16 -3.13803 0.00008 0.00131 0.00222 0.00351 -3.13452 D17 -1.11146 0.00011 0.00145 0.00287 0.00430 -1.10716 D18 3.13920 -0.00003 -0.00478 0.00598 0.00121 3.14041 D19 -1.01491 -0.00003 -0.00482 0.00554 0.00072 -1.01419 D20 0.99905 0.00002 -0.00545 0.00620 0.00076 0.99980 D21 1.00939 0.00004 -0.00398 0.00633 0.00235 1.01174 D22 3.13846 0.00004 -0.00402 0.00589 0.00186 3.14033 D23 -1.13077 0.00010 -0.00465 0.00655 0.00190 -1.12887 D24 -1.02155 -0.00005 -0.00449 0.00506 0.00057 -1.02098 D25 1.10753 -0.00005 -0.00454 0.00462 0.00008 1.10761 D26 3.12148 0.00000 -0.00516 0.00528 0.00012 3.12160 D27 3.08964 0.00000 -0.00226 0.00091 -0.00136 3.08828 D28 0.97746 0.00002 -0.00199 0.00088 -0.00110 0.97636 D29 -1.05394 -0.00001 -0.00200 0.00088 -0.00112 -1.05506 D30 0.96215 0.00003 -0.00186 0.00132 -0.00054 0.96161 D31 -1.15003 0.00004 -0.00158 0.00130 -0.00028 -1.15031 D32 3.10176 0.00002 -0.00159 0.00129 -0.00030 3.10146 D33 -1.06609 -0.00003 -0.00182 0.00075 -0.00107 -1.06716 D34 3.10491 -0.00001 -0.00154 0.00072 -0.00082 3.10410 D35 1.07351 -0.00004 -0.00155 0.00072 -0.00083 1.07268 D36 -3.05571 0.00002 0.00090 0.00047 0.00137 -3.05433 D37 1.13289 0.00001 -0.00051 0.00064 0.00013 1.13302 D38 -0.98516 -0.00005 0.00006 0.00028 0.00034 -0.98482 D39 -0.94084 0.00002 0.00086 0.00043 0.00128 -0.93956 D40 -3.03544 0.00000 -0.00056 0.00059 0.00004 -3.03539 D41 1.12970 -0.00005 0.00002 0.00023 0.00025 1.12995 D42 1.07434 0.00007 0.00066 0.00083 0.00148 1.07582 D43 -1.02025 0.00005 -0.00076 0.00099 0.00024 -1.02001 D44 -3.13830 0.00000 -0.00019 0.00063 0.00045 -3.13785 D45 -2.90345 -0.00016 -0.00090 -0.00275 -0.00364 -2.90709 D46 -0.70572 -0.00010 0.00001 -0.00209 -0.00205 -0.70777 D47 1.29258 -0.00004 -0.00072 -0.00238 -0.00309 1.28950 D48 2.75929 0.00018 -0.00618 0.00335 -0.00284 2.75645 D49 0.77506 -0.00014 -0.00674 0.00302 -0.00369 0.77137 D50 -1.41401 0.00019 -0.00727 0.00407 -0.00321 -1.41721 D51 0.60808 0.00005 -0.00685 0.00264 -0.00423 0.60385 D52 -1.37615 -0.00027 -0.00741 0.00231 -0.00508 -1.38123 D53 2.71797 0.00006 -0.00795 0.00336 -0.00459 2.71338 D54 -1.39063 0.00010 -0.00615 0.00329 -0.00287 -1.39351 D55 2.90832 -0.00022 -0.00671 0.00296 -0.00372 2.90460 D56 0.71926 0.00011 -0.00725 0.00401 -0.00324 0.71602 D57 0.61130 0.00010 0.00657 0.00114 0.00768 0.61899 D58 -1.48141 0.00011 0.00659 0.00140 0.00799 -1.47342 D59 2.73339 0.00015 0.00621 0.00116 0.00735 2.74074 D60 1.65349 0.00037 -0.01209 0.00052 -0.01158 1.64191 D61 -0.34384 -0.00003 -0.01158 0.00032 -0.01125 -0.35509 D62 -2.45759 0.00004 -0.01139 -0.00036 -0.01175 -2.46934 D63 -2.53886 0.00030 -0.01264 0.00056 -0.01210 -2.55096 D64 1.74700 -0.00010 -0.01212 0.00035 -0.01178 1.73522 D65 -0.36675 -0.00004 -0.01194 -0.00033 -0.01227 -0.37903 D66 -0.44229 0.00024 -0.01157 0.00022 -0.01135 -0.45364 D67 -2.43962 -0.00016 -0.01105 0.00001 -0.01103 -2.45065 D68 1.72982 -0.00009 -0.01087 -0.00067 -0.01153 1.71829 D69 -1.88878 -0.00023 -0.01403 0.00093 -0.01311 -1.90189 D70 0.80286 0.00003 0.01081 0.00724 0.01810 0.82096 D71 0.18062 -0.00009 -0.01433 0.00074 -0.01364 0.16699 D72 2.87227 0.00017 0.01051 0.00705 0.01758 2.88984 D73 2.23814 0.00001 -0.01503 0.00173 -0.01334 2.22480 D74 -1.35340 0.00027 0.00982 0.00803 0.01787 -1.33553 D75 -0.17345 -0.00003 0.01177 -0.00192 0.00986 -0.16360 D76 1.93404 0.00004 0.01228 -0.00129 0.01099 1.94503 D77 -2.27095 -0.00000 0.01265 -0.00182 0.01084 -2.26011 D78 -2.31446 0.00002 0.01302 -0.00157 0.01144 -2.30302 D79 -0.20697 0.00009 0.01353 -0.00094 0.01257 -0.19440 D80 1.87123 0.00004 0.01390 -0.00146 0.01242 1.88365 D81 1.91697 -0.00003 0.01277 -0.00178 0.01099 1.92796 D82 -2.25873 0.00004 0.01328 -0.00115 0.01212 -2.24660 D83 -0.18052 0.00000 0.01365 -0.00167 0.01197 -0.16855 D84 3.08220 0.00003 0.01001 -0.00052 0.00952 3.09172 D85 -0.07438 0.00007 0.00922 -0.00011 0.00914 -0.06524 D86 0.36972 -0.00013 -0.01398 -0.00619 -0.02019 0.34953 D87 -2.78686 -0.00009 -0.01478 -0.00577 -0.02057 -2.80743 D88 -0.08230 0.00010 0.00071 -0.00050 0.00021 -0.08209 D89 -2.69272 -0.00014 -0.01449 -0.00214 -0.01664 -2.70936 D90 3.04434 0.00014 -0.00008 -0.00009 -0.00016 3.04418 D91 0.43391 -0.00010 -0.01528 -0.00173 -0.01701 0.41690 D92 2.23352 0.00001 -0.00885 0.00116 -0.00773 2.22579 D93 0.18577 -0.00011 -0.00912 0.00096 -0.00819 0.17758 D94 -1.88049 -0.00023 -0.00871 0.00030 -0.00844 -1.88893 D95 -1.46672 0.00028 0.00652 0.00308 0.00959 -1.45713 D96 2.76871 0.00016 0.00624 0.00287 0.00914 2.77785 D97 0.70245 0.00004 0.00666 0.00221 0.00889 0.71134 Item Value Threshold Converged? Maximum Force 0.002704 0.002500 NO RMS Force 0.000417 0.001667 YES Maximum Displacement 0.250730 0.010000 NO RMS Displacement 0.026407 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.211079 0.000000 3 O 1.355586 2.250906 0.000000 4 C 1.515525 2.431106 2.378435 0.000000 5 C 2.555455 3.528334 2.948464 1.538628 0.000000 6 C 3.915898 4.831214 4.375649 2.554030 1.534168 7 C 5.108527 6.034080 5.358309 3.926626 2.553298 8 C 6.447254 7.339791 6.777794 5.124116 3.931765 9 S 7.890475 8.775294 8.086008 6.704998 5.338532 10 C 9.038854 9.939460 9.304468 7.698983 6.517810 11 C 8.556201 9.521670 8.788993 7.152057 6.146811 12 N 9.104657 10.163161 9.142945 7.769670 6.762964 13 C 8.302475 9.425860 8.181266 7.067870 6.075232 14 O 8.817820 9.987102 8.525113 7.695788 6.743459 15 N 6.976542 8.078793 6.941917 5.713260 4.711713 16 C 6.994007 7.979050 7.229734 5.595732 4.621317 17 H 2.126203 3.091725 2.642699 1.099136 2.167575 18 H 2.109801 2.541230 3.280611 1.093358 2.187958 19 H 2.793184 3.908686 2.645488 2.163872 1.096208 20 H 2.781724 3.498026 3.270692 2.166464 1.098544 21 H 4.188942 4.895984 4.932871 2.778493 2.163671 22 H 4.191750 5.192122 4.541454 2.766611 2.159558 23 H 5.196095 5.990207 5.505274 4.190678 2.751837 24 H 5.267346 6.302127 5.234795 4.237762 2.809671 25 H 6.593471 7.357248 7.128062 5.220233 4.197565 26 H 9.353699 10.164282 9.761980 7.979196 6.879230 27 H 9.965191 10.897270 10.143777 8.661576 7.427667 28 H 9.012465 9.922957 9.357937 7.547844 6.701278 29 H 10.073921 11.139590 10.073014 8.757137 7.711224 30 H 6.303194 7.446013 6.175237 5.108905 4.234979 31 H 6.730795 7.666277 7.093254 5.259823 4.558521 32 H 1.879670 2.279697 0.977978 3.209800 3.831722 6 7 8 9 10 6 C 0.000000 7 C 1.536977 0.000000 8 C 2.570693 1.531826 0.000000 9 S 4.210713 2.795639 1.846513 0.000000 10 C 5.148912 4.031913 2.600862 1.833125 0.000000 11 C 4.709663 3.916875 2.540351 2.736985 1.549774 12 N 5.456292 4.654830 3.548915 3.537891 2.532480 13 C 4.957656 4.249329 3.566558 3.815984 3.442610 14 O 5.804356 5.144118 4.671242 4.806826 4.525254 15 N 3.572903 2.975064 2.511832 3.302115 3.383910 16 C 3.197392 2.606987 1.548797 2.704838 2.551072 17 H 2.801752 4.226420 5.279469 6.946859 7.755735 18 H 2.807416 4.242829 5.262489 6.906408 7.800159 19 H 2.168187 2.784410 4.233914 5.458579 6.708552 20 H 2.161240 2.778965 4.195038 5.381286 6.743932 21 H 1.099684 2.168625 2.782405 4.477994 5.257291 22 H 1.100496 2.178732 2.840507 4.576118 5.213265 23 H 2.156845 1.097711 2.148544 2.905007 4.421447 24 H 2.175115 1.096780 2.152926 2.980738 4.285488 25 H 2.784748 2.158685 1.098990 2.416593 2.850833 26 H 5.464246 4.478052 2.993277 2.434484 1.095850 27 H 6.115303 4.907466 3.576748 2.425240 1.093328 28 H 5.197696 4.634651 3.213748 3.608168 2.167107 29 H 6.423169 5.528080 4.388703 4.031260 2.850555 30 H 3.305914 3.047481 3.043330 4.074612 4.355026 31 H 3.088454 3.029460 2.176148 3.656246 3.353218 32 H 5.302086 6.246676 7.694577 8.948980 10.225293 11 12 13 14 15 11 C 0.000000 12 N 1.448439 0.000000 13 C 2.375100 1.382291 0.000000 14 O 3.547044 2.327259 1.217531 0.000000 15 N 2.363466 2.215946 1.387074 2.329739 0.000000 16 C 1.575542 2.354396 2.372161 3.543233 1.449967 17 H 7.001690 7.487648 6.713682 7.259373 5.421749 18 H 7.297632 8.077255 7.536310 8.280374 6.166707 19 H 6.299178 6.698045 5.829624 6.327462 4.546090 20 H 6.615456 7.336920 6.743011 7.457065 5.395481 21 H 4.892918 5.858604 5.582865 6.542758 4.234898 22 H 4.453847 5.035291 4.437838 5.221390 3.080373 23 H 4.644869 5.472852 5.165197 6.048591 3.974244 24 H 4.097228 4.502531 3.833874 4.534232 2.648007 25 H 2.910447 4.177131 4.421601 5.585315 3.410654 26 H 2.183496 3.388795 4.395762 5.520339 4.227854 27 H 2.202451 2.639935 3.654202 4.553789 3.952854 28 H 1.097534 2.099818 3.156434 4.269571 3.175424 29 H 2.169076 1.009240 2.065318 2.618843 3.141656 30 H 3.313396 3.118912 2.054653 2.607154 1.008846 31 H 2.215246 3.016785 3.043523 4.139843 2.116438 32 H 9.748668 10.096855 9.116881 9.423012 7.892731 16 17 18 19 20 16 C 0.000000 17 H 5.440369 0.000000 18 H 5.800593 1.770599 0.000000 19 H 4.786391 2.500475 3.081818 0.000000 20 H 5.180827 3.072071 2.541384 1.758136 0.000000 21 H 3.506696 3.134113 2.583613 3.072407 2.510178 22 H 2.888024 2.562147 3.103800 2.522133 3.065682 23 H 3.524705 4.734020 4.423396 3.067618 2.523177 24 H 2.835867 4.423605 4.789346 2.593487 3.139473 25 H 2.152099 5.448932 5.127054 4.742787 4.360235 26 H 3.125438 8.093189 7.931440 7.224946 7.032115 27 H 3.421555 8.699635 8.821703 7.518791 7.641136 28 H 2.217228 7.347299 7.566738 6.973154 7.199262 29 H 3.322977 8.482073 9.074032 7.607891 8.247093 30 H 2.160048 4.704296 5.674542 3.951102 5.050761 31 H 1.099089 4.994987 5.343085 4.871171 5.225050 32 H 8.193708 3.517005 3.978148 3.537587 3.985663 21 22 23 24 25 21 H 0.000000 22 H 1.756478 0.000000 23 H 2.524472 3.074121 0.000000 24 H 3.079301 2.527903 1.758182 0.000000 25 H 2.544088 3.151023 2.501625 3.059276 0.000000 26 H 5.350468 5.601029 4.749851 4.950234 2.823818 27 H 6.301216 6.155405 5.254794 4.995990 3.922297 28 H 5.192355 4.868518 5.360685 4.967915 3.252173 29 H 6.821927 6.034564 6.272109 5.326524 4.990038 30 H 4.108193 2.640147 4.100883 2.591566 3.914483 31 H 3.195426 2.564271 3.982906 3.437259 2.360068 32 H 5.809725 5.511757 6.304197 6.110630 8.028880 26 27 28 29 30 26 H 0.000000 27 H 1.772886 0.000000 28 H 2.310418 2.782123 0.000000 29 H 3.679307 2.557488 2.651160 0.000000 30 H 5.154574 4.953368 4.016326 4.018126 0.000000 31 H 3.674456 4.278299 2.358192 3.994000 2.479015 32 H 10.676724 11.055197 10.327171 11.017666 7.121545 31 32 31 H 0.000000 32 H 8.066871 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.232578 0.236592 0.098511 2 8 0 6.233487 -0.377646 0.394494 3 8 0 5.213842 1.164403 -0.889634 4 6 0 3.876255 0.092249 0.759093 5 6 0 2.758455 -0.321497 -0.213900 6 6 0 1.404486 -0.490529 0.487434 7 6 0 0.286781 -0.902224 -0.483927 8 6 0 -1.062719 -1.151455 0.196679 9 16 0 -2.314752 -1.783587 -1.004334 10 6 0 -3.645622 -1.456138 0.213004 11 6 0 -3.267220 -0.170286 0.990948 12 7 0 -3.827628 1.057238 0.464542 13 6 0 -2.900847 1.886469 -0.138933 14 8 0 -3.120996 2.945249 -0.698307 15 7 0 -1.664937 1.281889 0.037088 16 6 0 -1.718628 0.086808 0.856420 17 1 0 3.622090 1.058474 1.217251 18 1 0 3.992789 -0.637652 1.564758 19 1 0 2.675785 0.427880 -1.009683 20 1 0 3.033105 -1.266026 -0.703014 21 1 0 1.497394 -1.244584 1.282465 22 1 0 1.143041 0.451276 0.993141 23 1 0 0.590006 -1.821506 -1.001560 24 1 0 0.156872 -0.137053 -1.258888 25 1 0 -0.937718 -1.914972 0.977190 26 1 0 -3.734008 -2.301556 0.904627 27 1 0 -4.597661 -1.345205 -0.313002 28 1 0 -3.551233 -0.299485 2.043195 29 1 0 -4.799200 1.150565 0.207825 30 1 0 -0.852254 1.879361 0.018592 31 1 0 -1.267771 0.254967 1.844572 32 1 0 6.120984 1.193039 -1.253932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9308442 0.1703408 0.1540872 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1217.8048900211 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10280085 A.U. after 13 cycles Convg = 0.4137D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002152960 RMS 0.000323741 Step number 26 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 2.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00049 0.00188 0.00231 0.00233 0.00235 Eigenvalues --- 0.00355 0.00438 0.00754 0.02119 0.02359 Eigenvalues --- 0.02891 0.03383 0.03412 0.03442 0.03496 Eigenvalues --- 0.03844 0.03895 0.03957 0.04173 0.04226 Eigenvalues --- 0.04514 0.04714 0.04738 0.04742 0.04885 Eigenvalues --- 0.05060 0.05409 0.05930 0.06000 0.06163 Eigenvalues --- 0.07296 0.08238 0.08290 0.08420 0.08526 Eigenvalues --- 0.08836 0.10003 0.10839 0.10981 0.12163 Eigenvalues --- 0.12179 0.12324 0.13301 0.13613 0.14308 Eigenvalues --- 0.14475 0.17767 0.18340 0.18524 0.21252 Eigenvalues --- 0.21872 0.22050 0.22214 0.22553 0.24256 Eigenvalues --- 0.24539 0.24983 0.25485 0.25987 0.26358 Eigenvalues --- 0.27061 0.27489 0.27583 0.27799 0.27844 Eigenvalues --- 0.28499 0.34159 0.34214 0.34309 0.34340 Eigenvalues --- 0.34370 0.34376 0.34391 0.34399 0.34420 Eigenvalues --- 0.34480 0.34504 0.34553 0.34638 0.37210 Eigenvalues --- 0.42173 0.48351 0.53858 0.61216 0.63094 Eigenvalues --- 0.67185 0.71610 0.86717 0.95065 1.03158 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.61039 -2.00607 -0.31619 1.06436 -0.35249 Cosine: 0.870 > 0.500 Length: 2.129 GDIIS step was calculated using 5 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.02290107 RMS(Int)= 0.00093402 Iteration 2 RMS(Cart)= 0.00100043 RMS(Int)= 0.00003475 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00003473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003473 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28861 -0.00055 -0.00076 -0.00023 -0.00099 2.28762 R2 2.56169 0.00215 0.00498 0.00091 0.00589 2.56758 R3 2.86393 -0.00094 -0.00272 -0.00102 -0.00374 2.86019 R4 1.84811 -0.00195 -0.00242 -0.00081 -0.00322 1.84489 R5 2.90759 0.00028 0.00326 0.00069 0.00395 2.91154 R6 2.07707 -0.00039 -0.00206 -0.00052 -0.00258 2.07449 R7 2.06615 0.00014 0.00013 0.00017 0.00030 2.06645 R8 2.89916 0.00000 0.00004 0.00000 0.00004 2.89920 R9 2.07153 0.00008 0.00027 0.00016 0.00042 2.07195 R10 2.07595 -0.00009 -0.00041 -0.00005 -0.00046 2.07548 R11 2.90447 0.00007 0.00034 0.00019 0.00053 2.90500 R12 2.07810 -0.00005 -0.00026 0.00003 -0.00023 2.07787 R13 2.07964 -0.00013 -0.00035 -0.00020 -0.00054 2.07909 R14 2.89473 -0.00006 0.00005 -0.00027 -0.00022 2.89451 R15 2.07437 -0.00004 -0.00011 -0.00008 -0.00019 2.07418 R16 2.07261 -0.00007 -0.00021 0.00010 -0.00011 2.07251 R17 3.48940 -0.00015 -0.00054 -0.00006 -0.00063 3.48877 R18 2.92680 0.00006 0.00053 -0.00047 0.00005 2.92686 R19 2.07679 0.00006 0.00020 0.00000 0.00020 2.07700 R20 3.46410 -0.00018 -0.00073 -0.00020 -0.00094 3.46316 R21 2.92865 0.00008 -0.00053 0.00084 0.00033 2.92898 R22 2.07086 0.00001 0.00019 0.00002 0.00021 2.07106 R23 2.06609 0.00006 0.00003 0.00003 0.00006 2.06615 R24 2.73715 0.00063 0.00136 -0.00041 0.00097 2.73812 R25 2.97734 0.00010 -0.00114 -0.00043 -0.00153 2.97581 R26 2.07404 -0.00006 0.00002 -0.00007 -0.00005 2.07399 R27 2.61215 0.00173 0.00332 -0.00011 0.00320 2.61535 R28 1.90719 0.00010 0.00012 -0.00021 -0.00009 1.90710 R29 2.30080 -0.00091 -0.00151 -0.00003 -0.00154 2.29926 R30 2.62119 0.00139 0.00338 -0.00007 0.00330 2.62449 R31 2.74004 0.00081 0.00191 -0.00005 0.00186 2.74190 R32 1.90644 0.00036 0.00067 -0.00011 0.00056 1.90700 R33 2.07698 -0.00009 -0.00031 0.00010 -0.00021 2.07677 A1 2.13733 -0.00021 -0.00055 -0.00061 -0.00121 2.13611 A2 2.19544 0.00030 0.00386 -0.00032 0.00349 2.19894 A3 1.95039 -0.00009 -0.00322 0.00096 -0.00231 1.94809 A4 1.85329 -0.00045 -0.00157 -0.00050 -0.00208 1.85121 A5 1.98248 -0.00070 -0.01124 -0.00217 -0.01342 1.96906 A6 1.88064 0.00025 0.00751 0.00167 0.00921 1.88985 A7 1.86438 0.00050 0.00350 0.00104 0.00443 1.86880 A8 1.90921 0.00019 -0.00005 0.00118 0.00118 1.91039 A9 1.94325 -0.00026 -0.00538 -0.00221 -0.00759 1.93566 A10 1.88005 0.00008 0.00691 0.00072 0.00760 1.88765 A11 1.96243 -0.00004 -0.00042 -0.00021 -0.00063 1.96180 A12 1.90713 -0.00002 -0.00097 0.00000 -0.00097 1.90616 A13 1.90830 -0.00003 -0.00108 -0.00040 -0.00148 1.90682 A14 1.91837 -0.00001 -0.00012 -0.00030 -0.00042 1.91795 A15 1.90652 0.00006 0.00071 0.00048 0.00118 1.90770 A16 1.85814 0.00005 0.00202 0.00046 0.00248 1.86062 A17 1.96318 -0.00009 -0.00059 0.00011 -0.00048 1.96270 A18 1.90867 0.00001 -0.00015 -0.00006 -0.00021 1.90846 A19 1.90228 0.00003 -0.00001 -0.00017 -0.00018 1.90210 A20 1.91206 0.00005 0.00006 0.00024 0.00030 1.91236 A21 1.92505 -0.00002 -0.00025 -0.00029 -0.00054 1.92451 A22 1.84905 0.00003 0.00104 0.00017 0.00122 1.85026 A23 1.98606 -0.00012 -0.00084 -0.00020 -0.00104 1.98502 A24 1.89807 0.00004 0.00042 -0.00010 0.00032 1.89839 A25 1.92390 0.00002 -0.00058 0.00044 -0.00014 1.92376 A26 1.89296 0.00004 0.00024 -0.00012 0.00011 1.89307 A27 1.89980 0.00003 0.00061 -0.00029 0.00031 1.90012 A28 1.85853 0.00000 0.00025 0.00030 0.00054 1.85907 A29 1.94342 0.00015 0.00161 0.00018 0.00178 1.94520 A30 2.01781 -0.00005 0.00097 -0.00076 0.00018 2.01799 A31 1.90539 -0.00011 -0.00124 -0.00012 -0.00135 1.90404 A32 1.83756 -0.00005 -0.00032 0.00051 0.00022 1.83777 A33 1.87677 -0.00005 -0.00106 0.00031 -0.00076 1.87601 A34 1.87663 0.00012 -0.00010 -0.00004 -0.00014 1.87650 A35 1.56999 0.00009 -0.00081 0.00087 0.00006 1.57004 A36 1.87999 -0.00002 -0.00102 0.00057 -0.00037 1.87962 A37 1.91757 -0.00004 0.00027 -0.00029 -0.00006 1.91752 A38 1.90797 0.00011 0.00126 -0.00002 0.00122 1.90919 A39 1.92088 0.00002 -0.00032 -0.00006 -0.00038 1.92050 A40 1.94973 -0.00001 0.00021 -0.00010 0.00008 1.94981 A41 1.88776 -0.00005 -0.00038 -0.00010 -0.00047 1.88729 A42 2.01115 -0.00013 -0.00152 0.00026 -0.00132 2.00983 A43 1.90977 -0.00005 -0.00037 0.00029 -0.00006 1.90971 A44 1.89695 0.00002 0.00009 -0.00040 -0.00030 1.89665 A45 1.78336 0.00030 0.00111 -0.00030 0.00087 1.78423 A46 1.92632 -0.00013 -0.00051 -0.00009 -0.00061 1.92571 A47 1.93416 0.00000 0.00136 0.00028 0.00162 1.93578 A48 1.99068 -0.00006 0.00175 -0.00023 0.00155 1.99223 A49 2.14513 -0.00012 0.00373 -0.00046 0.00308 2.14821 A50 2.07022 0.00022 0.00628 0.00002 0.00617 2.07639 A51 2.21558 0.00023 0.00179 -0.00017 0.00158 2.21715 A52 1.85513 -0.00045 -0.00317 0.00031 -0.00276 1.85237 A53 2.21236 0.00022 0.00138 -0.00013 0.00121 2.21357 A54 1.98009 0.00001 0.00209 -0.00082 0.00125 1.98134 A55 2.04576 0.00010 0.00473 -0.00083 0.00376 2.04952 A56 2.12741 -0.00004 0.00420 -0.00142 0.00262 2.13003 A57 1.89881 -0.00001 0.00020 0.00029 0.00052 1.89933 A58 1.98512 -0.00005 0.00165 -0.00075 0.00086 1.98599 A59 1.90877 -0.00002 -0.00138 0.00038 -0.00100 1.90777 A60 1.79173 0.00022 0.00027 0.00020 0.00051 1.79224 A61 1.92985 0.00005 0.00175 0.00045 0.00218 1.93203 A62 1.94630 -0.00017 -0.00224 -0.00053 -0.00278 1.94352 D1 0.00344 -0.00003 0.00148 0.00055 0.00207 0.00551 D2 3.13830 0.00031 0.01388 0.00475 0.01859 -3.12629 D3 -2.11451 0.00031 0.07319 0.02879 0.10201 -2.01250 D4 2.05084 0.00034 0.07515 0.02750 0.10269 2.15353 D5 0.03485 -0.00012 0.06171 0.02533 0.08701 0.12186 D6 1.03409 -0.00005 0.06036 0.02442 0.08479 1.11887 D7 -1.08375 -0.00001 0.06232 0.02313 0.08546 -0.99829 D8 -3.09974 -0.00048 0.04888 0.02096 0.06978 -3.02996 D9 3.11912 0.00003 -0.00024 -0.00010 -0.00029 3.11883 D10 -1.02902 -0.00003 -0.00137 -0.00061 -0.00194 -1.03096 D11 0.99834 0.00000 -0.00010 -0.00028 -0.00034 0.99801 D12 -1.06227 0.00001 0.00194 0.00144 0.00338 -1.05889 D13 1.07277 -0.00004 0.00081 0.00093 0.00173 1.07450 D14 3.10013 -0.00001 0.00208 0.00126 0.00333 3.10347 D15 1.01362 0.00007 0.00716 0.00173 0.00885 1.02247 D16 -3.13452 0.00002 0.00603 0.00121 0.00720 -3.12732 D17 -1.10716 0.00005 0.00730 0.00154 0.00880 -1.09836 D18 3.14041 -0.00004 0.00512 -0.00394 0.00118 -3.14159 D19 -1.01419 -0.00003 0.00470 -0.00361 0.00109 -1.01310 D20 0.99980 0.00003 0.00585 -0.00352 0.00233 1.00213 D21 1.01174 0.00003 0.00674 -0.00359 0.00315 1.01489 D22 3.14033 0.00004 0.00631 -0.00326 0.00306 -3.13980 D23 -1.12887 0.00009 0.00747 -0.00317 0.00430 -1.12458 D24 -1.02098 -0.00007 0.00397 -0.00426 -0.00029 -1.02127 D25 1.10761 -0.00006 0.00354 -0.00392 -0.00038 1.10723 D26 3.12160 0.00000 0.00469 -0.00384 0.00086 3.12245 D27 3.08828 0.00003 0.00244 -0.00012 0.00232 3.09060 D28 0.97636 0.00003 0.00240 0.00024 0.00264 0.97899 D29 -1.05506 -0.00001 0.00219 -0.00031 0.00188 -1.05318 D30 0.96161 0.00004 0.00299 -0.00029 0.00270 0.96432 D31 -1.15031 0.00004 0.00295 0.00007 0.00302 -1.14729 D32 3.10146 -0.00000 0.00274 -0.00048 0.00226 3.10372 D33 -1.06716 -0.00001 0.00184 -0.00047 0.00137 -1.06580 D34 3.10410 -0.00001 0.00179 -0.00011 0.00168 3.10578 D35 1.07268 -0.00005 0.00158 -0.00066 0.00092 1.07360 D36 -3.05433 0.00001 0.00174 0.00052 0.00227 -3.05206 D37 1.13302 0.00000 0.00021 0.00026 0.00046 1.13348 D38 -0.98482 -0.00003 0.00062 0.00094 0.00156 -0.98327 D39 -0.93956 0.00000 0.00189 0.00018 0.00208 -0.93748 D40 -3.03539 -0.00000 0.00036 -0.00008 0.00027 -3.03513 D41 1.12995 -0.00004 0.00077 0.00059 0.00136 1.13131 D42 1.07582 0.00005 0.00263 0.00031 0.00295 1.07877 D43 -1.02001 0.00004 0.00110 0.00005 0.00114 -1.01888 D44 -3.13785 0.00000 0.00151 0.00072 0.00223 -3.13562 D45 -2.90709 -0.00006 -0.00335 0.00264 -0.00072 -2.90782 D46 -0.70777 -0.00007 -0.00137 0.00216 0.00076 -0.70701 D47 1.28950 0.00002 -0.00210 0.00249 0.00037 1.28987 D48 2.75645 0.00014 0.00010 0.00001 0.00012 2.75657 D49 0.77137 -0.00009 -0.00129 0.00000 -0.00132 0.77004 D50 -1.41721 0.00018 0.00153 0.00096 0.00250 -1.41472 D51 0.60385 0.00003 -0.00234 -0.00012 -0.00244 0.60141 D52 -1.38123 -0.00021 -0.00373 -0.00012 -0.00388 -1.38511 D53 2.71338 0.00007 -0.00091 0.00084 -0.00006 2.71331 D54 -1.39351 0.00005 -0.00094 -0.00069 -0.00161 -1.39512 D55 2.90460 -0.00018 -0.00233 -0.00069 -0.00306 2.90154 D56 0.71602 0.00010 0.00049 0.00027 0.00076 0.71678 D57 0.61899 0.00006 0.00493 -0.00379 0.00117 0.62016 D58 -1.47342 0.00008 0.00577 -0.00389 0.00189 -1.47153 D59 2.74074 0.00009 0.00531 -0.00358 0.00176 2.74250 D60 1.64191 0.00027 -0.00666 0.00412 -0.00250 1.63941 D61 -0.35509 -0.00000 -0.00689 0.00414 -0.00276 -0.35785 D62 -2.46934 0.00001 -0.00838 0.00387 -0.00452 -2.47386 D63 -2.55096 0.00021 -0.00713 0.00408 -0.00301 -2.55397 D64 1.73522 -0.00006 -0.00736 0.00410 -0.00327 1.73195 D65 -0.37903 -0.00004 -0.00885 0.00382 -0.00503 -0.38405 D66 -0.45364 0.00016 -0.00768 0.00384 -0.00381 -0.45745 D67 -2.45065 -0.00011 -0.00791 0.00386 -0.00407 -2.45471 D68 1.71829 -0.00010 -0.00940 0.00359 -0.00582 1.71247 D69 -1.90189 -0.00012 -0.00831 0.00237 -0.00596 -1.90786 D70 0.82096 0.00002 0.02384 0.00062 0.02440 0.84536 D71 0.16699 -0.00005 -0.00880 0.00266 -0.00613 0.16085 D72 2.88984 0.00009 0.02335 0.00092 0.02423 2.91407 D73 2.22480 0.00006 -0.00687 0.00278 -0.00407 2.22073 D74 -1.33553 0.00020 0.02528 0.00104 0.02629 -1.30924 D75 -0.16360 -0.00002 0.00588 -0.00255 0.00332 -0.16027 D76 1.94503 0.00003 0.00803 -0.00318 0.00483 1.94986 D77 -2.26011 -0.00002 0.00637 -0.00347 0.00289 -2.25722 D78 -2.30302 -0.00001 0.00721 -0.00283 0.00441 -2.29861 D79 -0.19440 0.00004 0.00936 -0.00345 0.00592 -0.18848 D80 1.88365 -0.00002 0.00770 -0.00375 0.00397 1.88763 D81 1.92796 -0.00003 0.00661 -0.00268 0.00392 1.93188 D82 -2.24660 0.00003 0.00875 -0.00331 0.00543 -2.24117 D83 -0.16855 -0.00003 0.00710 -0.00361 0.00349 -0.16507 D84 3.09172 -0.00005 0.00407 -0.00184 0.00223 3.09395 D85 -0.06524 0.00003 0.00468 -0.00073 0.00393 -0.06131 D86 0.34953 -0.00010 -0.02591 -0.00005 -0.02604 0.32349 D87 -2.80743 -0.00002 -0.02529 0.00106 -0.02434 -2.83177 D88 -0.08209 0.00006 0.00243 -0.00182 0.00060 -0.08148 D89 -2.70936 -0.00005 -0.01831 0.00416 -0.01417 -2.72353 D90 3.04418 0.00015 0.00304 -0.00071 0.00230 3.04648 D91 0.41690 0.00003 -0.01769 0.00527 -0.01247 0.40443 D92 2.22579 0.00003 -0.00627 0.00346 -0.00277 2.22302 D93 0.17758 -0.00007 -0.00747 0.00335 -0.00412 0.17346 D94 -1.88893 -0.00017 -0.00862 0.00296 -0.00566 -1.89459 D95 -1.45713 0.00020 0.01572 -0.00263 0.01312 -1.44401 D96 2.77785 0.00010 0.01452 -0.00274 0.01177 2.78962 D97 0.71134 0.00000 0.01337 -0.00313 0.01023 0.72157 Item Value Threshold Converged? Maximum Force 0.002153 0.002500 YES RMS Force 0.000324 0.001667 YES Maximum Displacement 0.224262 0.010000 NO RMS Displacement 0.022893 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210555 0.000000 3 O 1.358704 2.252485 0.000000 4 C 1.513545 2.430978 2.377416 0.000000 5 C 2.544281 3.483039 2.977601 1.540718 0.000000 6 C 3.907917 4.800611 4.391531 2.555247 1.534189 7 C 5.097260 5.982658 5.388076 3.928233 2.553136 8 C 6.437265 7.297950 6.798906 5.124633 3.931102 9 S 7.880291 8.718536 8.121459 6.707309 5.339899 10 C 9.028501 9.897390 9.324010 7.698615 6.516993 11 C 8.546752 9.496356 8.792255 7.151164 6.144923 12 N 9.095490 10.141752 9.140411 7.770182 6.760984 13 C 8.293582 9.406811 8.175247 7.069517 6.074511 14 O 8.808663 9.970240 8.514304 7.697620 6.742396 15 N 6.966319 8.056918 6.937862 5.713095 4.709822 16 C 6.985381 7.956685 7.231939 5.595647 4.619870 17 H 2.130318 3.125812 2.611066 1.097773 2.169267 18 H 2.111522 2.549824 3.281093 1.093518 2.184475 19 H 2.779615 3.861328 2.674889 2.165160 1.096431 20 H 2.766354 3.419448 3.322525 2.167026 1.098298 21 H 4.182875 4.870385 4.947778 2.778419 2.163443 22 H 4.186979 5.185227 4.536821 2.768035 2.159230 23 H 5.184261 5.921170 5.551967 4.193012 2.752993 24 H 5.253887 6.248031 5.262713 4.239028 2.808419 25 H 6.583352 7.317393 7.147729 5.218381 4.195564 26 H 9.341539 10.120860 9.780203 7.975616 6.876244 27 H 9.956172 10.853739 10.166978 8.663154 7.428700 28 H 9.006254 9.909084 9.356607 7.548188 6.701244 29 H 10.069163 11.120295 10.077737 8.761364 7.715626 30 H 6.289386 7.427310 6.158388 5.105763 4.227638 31 H 6.721595 7.656323 7.082166 5.256291 4.554120 32 H 1.879734 2.278926 0.976272 3.206326 3.838751 6 7 8 9 10 6 C 0.000000 7 C 1.537258 0.000000 8 C 2.569960 1.531710 0.000000 9 S 4.211134 2.796936 1.846180 0.000000 10 C 5.147506 4.032098 2.600349 1.832628 0.000000 11 C 4.708329 3.916529 2.540186 2.736329 1.549947 12 N 5.455916 4.653506 3.547868 3.535005 2.531996 13 C 4.959434 4.250872 3.568993 3.819383 3.447451 14 O 5.806102 5.145106 4.672873 4.809869 4.529805 15 N 3.573008 2.976177 2.513377 3.306246 3.387297 16 C 3.196797 2.607063 1.548825 2.704801 2.550493 17 H 2.801875 4.227895 5.278665 6.948621 7.753925 18 H 2.805913 4.239462 5.259988 6.902819 7.796743 19 H 2.168063 2.785200 4.233300 5.461915 6.708444 20 H 2.161945 2.779721 4.196248 5.384208 6.745247 21 H 1.099562 2.169001 2.782837 4.477647 5.256026 22 H 1.100208 2.178367 2.838377 4.575449 5.210292 23 H 2.157252 1.097609 2.148450 2.905952 4.421581 24 H 2.175215 1.096723 2.153014 2.984342 4.287406 25 H 2.781834 2.157666 1.099099 2.415759 2.850113 26 H 5.460144 4.476743 2.991618 2.434068 1.095960 27 H 6.115536 4.909159 3.577076 2.425764 1.093360 28 H 5.198247 4.636545 3.216255 3.608796 2.167017 29 H 6.427787 5.535635 4.395320 4.042083 2.859645 30 H 3.302796 3.042583 3.041614 4.074180 4.357412 31 H 3.085047 3.027558 2.175354 3.655613 3.352791 32 H 5.303717 6.254307 7.698175 8.961438 10.228005 11 12 13 14 15 11 C 0.000000 12 N 1.448952 0.000000 13 C 2.378129 1.383982 0.000000 14 O 3.549433 2.328989 1.216716 0.000000 15 N 2.364045 2.216395 1.388819 2.331310 0.000000 16 C 1.574731 2.354961 2.375409 3.545851 1.450953 17 H 6.999333 7.488535 6.716361 7.263551 5.422052 18 H 7.297412 8.079806 7.540651 8.285379 6.168437 19 H 6.295949 6.693791 5.825944 6.323281 4.541833 20 H 6.615664 7.335894 6.743173 7.456189 5.394893 21 H 4.893480 5.860568 5.586960 6.546557 4.236865 22 H 4.450770 5.034600 4.439074 5.223352 3.079195 23 H 4.644630 5.470833 5.166407 6.049012 3.975456 24 H 4.096996 4.500609 3.834339 4.534318 2.648731 25 H 2.911233 4.177641 4.424827 5.587614 3.411790 26 H 2.183453 3.389164 4.399954 5.524360 4.229427 27 H 2.202684 2.639756 3.660836 4.560915 3.958495 28 H 1.097507 2.099814 3.157534 4.269812 3.174883 29 H 2.171248 1.009192 2.070459 2.624074 3.147183 30 H 3.316356 3.123461 2.058732 2.611269 1.009139 31 H 2.216038 3.020336 3.047075 4.142905 2.115266 32 H 9.740825 10.084020 9.101005 9.403086 7.878495 16 17 18 19 20 16 C 0.000000 17 H 5.439227 0.000000 18 H 5.801520 1.774525 0.000000 19 H 4.783312 2.502626 3.079401 0.000000 20 H 5.181086 3.072083 2.532335 1.759748 0.000000 21 H 3.508185 3.131470 2.580575 3.072185 2.510687 22 H 2.885918 2.563197 3.107544 2.519960 3.065750 23 H 3.524703 4.735854 4.417312 3.071366 2.525518 24 H 2.835740 4.426402 4.786313 2.593004 3.138481 25 H 2.152100 5.444337 5.121920 4.741110 4.360863 26 H 3.123145 8.087001 7.924357 7.223015 7.032015 27 H 3.422137 8.700373 8.819612 7.521112 7.643935 28 H 2.217668 7.344729 7.569427 6.970893 7.202064 29 H 3.326230 8.484940 9.078889 7.611427 8.254109 30 H 2.162698 4.704169 5.675514 3.939260 5.043287 31 H 1.098978 4.989334 5.343247 4.864294 5.222766 32 H 8.185528 3.499563 3.978083 3.540646 4.005968 21 22 23 24 25 21 H 0.000000 22 H 1.756957 0.000000 23 H 2.523952 3.073899 0.000000 24 H 3.079465 2.527733 1.758410 0.000000 25 H 2.542102 3.146505 2.501009 3.058695 0.000000 26 H 5.346183 5.594827 4.749084 4.950834 2.821505 27 H 6.300905 6.154380 5.256099 5.000187 3.921767 28 H 5.195680 4.866410 5.363178 4.968993 3.256504 29 H 6.827199 6.036289 6.280672 5.335463 4.995810 30 H 4.108417 2.638983 4.095296 2.583729 3.913501 31 H 3.195259 2.558770 3.981256 3.434746 2.359245 32 H 5.813328 5.502258 6.322969 6.114583 8.033045 26 27 28 29 30 26 H 0.000000 27 H 1.772699 0.000000 28 H 2.310801 2.779920 0.000000 29 H 3.686257 2.569500 2.644663 0.000000 30 H 5.155483 4.958164 4.020217 4.025862 0.000000 31 H 3.671760 4.278840 2.360956 3.995274 2.481980 32 H 10.679074 11.060473 10.318257 11.011566 7.097203 31 32 31 H 0.000000 32 H 8.051122 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.224848 0.233495 0.097762 2 8 0 6.202251 -0.448377 0.310315 3 8 0 5.223118 1.237969 -0.817172 4 6 0 3.877282 0.091081 0.772004 5 6 0 2.760132 -0.319780 -0.206251 6 6 0 1.405303 -0.492465 0.492572 7 6 0 0.289757 -0.902420 -0.482444 8 6 0 -1.060805 -1.151913 0.195695 9 16 0 -2.312173 -1.785662 -1.004647 10 6 0 -3.642983 -1.458349 0.212043 11 6 0 -3.265841 -0.170521 0.987672 12 7 0 -3.826369 1.055203 0.455817 13 6 0 -2.898269 1.888891 -0.143349 14 8 0 -3.117168 2.946770 -0.703146 15 7 0 -1.661625 1.283526 0.038490 16 6 0 -1.717739 0.085793 0.855529 17 1 0 3.621361 1.052256 1.236496 18 1 0 3.992668 -0.651307 1.566565 19 1 0 2.678146 0.434514 -0.997755 20 1 0 3.037708 -1.261820 -0.697954 21 1 0 1.498058 -1.248898 1.285189 22 1 0 1.141769 0.447691 0.999636 23 1 0 0.593560 -1.821098 -1.000593 24 1 0 0.161870 -0.135775 -1.256201 25 1 0 -0.935559 -1.915495 0.976254 26 1 0 -3.729488 -2.302597 0.905506 27 1 0 -4.596007 -1.350043 -0.312791 28 1 0 -3.553661 -0.296712 2.039222 29 1 0 -4.801258 1.156217 0.215287 30 1 0 -0.845530 1.876577 0.013147 31 1 0 -1.266119 0.253619 1.843267 32 1 0 6.117488 1.248586 -1.208447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9280510 0.1709130 0.1542085 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1217.8259981616 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10285815 A.U. after 12 cycles Convg = 0.8515D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000429059 RMS 0.000051911 Step number 27 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.59D+00 RLast= 2.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00063 0.00196 0.00231 0.00234 0.00235 Eigenvalues --- 0.00346 0.00438 0.00755 0.02123 0.02356 Eigenvalues --- 0.02861 0.03388 0.03403 0.03450 0.03489 Eigenvalues --- 0.03743 0.03856 0.03958 0.04124 0.04225 Eigenvalues --- 0.04564 0.04713 0.04738 0.04740 0.04841 Eigenvalues --- 0.05055 0.05430 0.05931 0.05999 0.06156 Eigenvalues --- 0.07200 0.08226 0.08280 0.08326 0.08498 Eigenvalues --- 0.08839 0.09515 0.10840 0.10976 0.12137 Eigenvalues --- 0.12174 0.12317 0.13121 0.13573 0.14343 Eigenvalues --- 0.14600 0.17339 0.18253 0.18425 0.21088 Eigenvalues --- 0.21880 0.22018 0.22148 0.22554 0.24200 Eigenvalues --- 0.24445 0.24961 0.25298 0.25948 0.26323 Eigenvalues --- 0.26810 0.27353 0.27558 0.27798 0.27848 Eigenvalues --- 0.28356 0.34104 0.34167 0.34307 0.34338 Eigenvalues --- 0.34362 0.34378 0.34385 0.34396 0.34419 Eigenvalues --- 0.34468 0.34498 0.34544 0.34626 0.36791 Eigenvalues --- 0.42172 0.45973 0.50526 0.61135 0.61650 Eigenvalues --- 0.64106 0.71593 0.74901 0.95019 1.01277 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.403 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.12112 -0.25380 0.13268 Cosine: 0.640 > 0.500 Length: 1.850 GDIIS step was calculated using 3 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00497400 RMS(Int)= 0.00001623 Iteration 2 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28762 -0.00001 -0.00013 0.00008 -0.00005 2.28757 R2 2.56758 0.00031 0.00073 0.00013 0.00086 2.56843 R3 2.86019 -0.00027 -0.00046 -0.00048 -0.00094 2.85925 R4 1.84489 -0.00043 -0.00052 -0.00028 -0.00080 1.84409 R5 2.91154 0.00004 0.00012 0.00012 0.00025 2.91178 R6 2.07449 -0.00003 -0.00011 0.00003 -0.00009 2.07440 R7 2.06645 0.00001 0.00008 -0.00002 0.00006 2.06651 R8 2.89920 -0.00000 0.00002 -0.00002 0.00000 2.89920 R9 2.07195 0.00001 -0.00000 0.00001 0.00001 2.07196 R10 2.07548 -0.00003 -0.00005 -0.00007 -0.00012 2.07536 R11 2.90500 0.00000 0.00006 0.00001 0.00007 2.90507 R12 2.07787 -0.00001 -0.00002 -0.00002 -0.00003 2.07784 R13 2.07909 -0.00002 -0.00005 -0.00002 -0.00007 2.07902 R14 2.89451 0.00001 -0.00003 0.00013 0.00010 2.89461 R15 2.07418 0.00000 -0.00002 0.00003 0.00000 2.07418 R16 2.07251 -0.00003 -0.00001 -0.00007 -0.00008 2.07242 R17 3.48877 -0.00006 -0.00016 -0.00022 -0.00039 3.48839 R18 2.92686 0.00006 -0.00004 0.00005 0.00001 2.92687 R19 2.07700 0.00002 0.00003 0.00003 0.00006 2.07705 R20 3.46316 -0.00003 -0.00012 0.00004 -0.00008 3.46308 R21 2.92898 0.00003 0.00024 0.00018 0.00042 2.92940 R22 2.07106 -0.00000 0.00001 -0.00003 -0.00001 2.07105 R23 2.06615 0.00001 0.00002 -0.00001 0.00001 2.06616 R24 2.73812 -0.00007 -0.00005 -0.00012 -0.00017 2.73796 R25 2.97581 -0.00002 -0.00024 -0.00025 -0.00049 2.97532 R26 2.07399 -0.00001 -0.00003 -0.00003 -0.00006 2.07393 R27 2.61535 0.00011 0.00024 0.00010 0.00033 2.61568 R28 1.90710 -0.00009 -0.00007 -0.00010 -0.00017 1.90693 R29 2.29926 -0.00008 -0.00011 -0.00002 -0.00013 2.29913 R30 2.62449 0.00000 0.00012 -0.00002 0.00010 2.62459 R31 2.74190 0.00002 0.00005 0.00011 0.00016 2.74207 R32 1.90700 -0.00007 -0.00003 -0.00009 -0.00012 1.90688 R33 2.07677 -0.00001 0.00001 -0.00000 0.00000 2.07677 A1 2.13611 -0.00002 -0.00036 0.00011 -0.00024 2.13587 A2 2.19894 0.00007 0.00000 0.00023 0.00024 2.19918 A3 1.94809 -0.00005 0.00033 -0.00034 -0.00000 1.94809 A4 1.85121 -0.00016 -0.00053 -0.00059 -0.00112 1.85010 A5 1.96906 -0.00016 0.00011 -0.00062 -0.00051 1.96855 A6 1.88985 0.00006 0.00010 0.00001 0.00012 1.88996 A7 1.86880 0.00008 0.00021 0.00044 0.00067 1.86947 A8 1.91039 0.00000 0.00025 -0.00051 -0.00027 1.91012 A9 1.93566 0.00002 -0.00056 0.00054 -0.00002 1.93564 A10 1.88765 -0.00000 -0.00014 0.00018 0.00005 1.88769 A11 1.96180 0.00003 -0.00013 0.00019 0.00007 1.96187 A12 1.90616 -0.00001 0.00002 -0.00003 -0.00000 1.90616 A13 1.90682 -0.00004 -0.00009 -0.00034 -0.00042 1.90639 A14 1.91795 -0.00001 -0.00004 0.00003 -0.00002 1.91793 A15 1.90770 0.00002 0.00014 0.00012 0.00026 1.90796 A16 1.86062 0.00001 0.00010 0.00002 0.00012 1.86074 A17 1.96270 -0.00004 -0.00007 -0.00018 -0.00025 1.96245 A18 1.90846 0.00002 0.00006 0.00014 0.00020 1.90867 A19 1.90210 0.00001 -0.00002 -0.00008 -0.00010 1.90200 A20 1.91236 0.00002 0.00005 0.00009 0.00014 1.91249 A21 1.92451 0.00000 -0.00011 -0.00003 -0.00014 1.92437 A22 1.85026 -0.00000 0.00010 0.00007 0.00018 1.85044 A23 1.98502 0.00000 -0.00008 0.00012 0.00004 1.98507 A24 1.89839 0.00000 0.00001 0.00008 0.00009 1.89848 A25 1.92376 -0.00001 0.00000 -0.00021 -0.00021 1.92355 A26 1.89307 0.00001 0.00003 0.00009 0.00012 1.89319 A27 1.90012 -0.00000 -0.00003 -0.00004 -0.00007 1.90005 A28 1.85907 0.00000 0.00007 -0.00003 0.00003 1.85910 A29 1.94520 -0.00000 0.00014 -0.00018 -0.00004 1.94516 A30 2.01799 0.00003 -0.00011 0.00033 0.00022 2.01821 A31 1.90404 -0.00003 -0.00014 -0.00003 -0.00017 1.90387 A32 1.83777 -0.00003 0.00002 -0.00058 -0.00056 1.83721 A33 1.87601 0.00002 0.00004 0.00014 0.00018 1.87619 A34 1.87650 0.00002 0.00006 0.00033 0.00039 1.87688 A35 1.57004 0.00002 0.00020 -0.00010 0.00011 1.57015 A36 1.87962 -0.00001 0.00015 -0.00013 0.00003 1.87964 A37 1.91752 -0.00000 -0.00002 0.00023 0.00021 1.91772 A38 1.90919 0.00002 0.00008 -0.00011 -0.00002 1.90917 A39 1.92050 0.00001 -0.00010 0.00009 -0.00001 1.92049 A40 1.94981 -0.00002 -0.00002 -0.00021 -0.00023 1.94957 A41 1.88729 0.00000 -0.00009 0.00012 0.00004 1.88733 A42 2.00983 -0.00000 0.00005 0.00002 0.00007 2.00990 A43 1.90971 -0.00002 0.00000 -0.00015 -0.00015 1.90956 A44 1.89665 -0.00001 -0.00017 -0.00012 -0.00029 1.89636 A45 1.78423 0.00004 0.00003 0.00010 0.00013 1.78436 A46 1.92571 -0.00002 -0.00009 0.00011 0.00001 1.92572 A47 1.93578 0.00001 0.00020 0.00007 0.00027 1.93604 A48 1.99223 -0.00001 -0.00014 -0.00015 -0.00027 1.99196 A49 2.14821 -0.00001 -0.00025 0.00001 -0.00018 2.14803 A50 2.07639 0.00003 0.00008 0.00003 0.00016 2.07656 A51 2.21715 -0.00001 -0.00001 -0.00006 -0.00006 2.21709 A52 1.85237 -0.00003 -0.00004 -0.00008 -0.00013 1.85224 A53 2.21357 0.00003 0.00006 0.00013 0.00019 2.21376 A54 1.98134 0.00001 -0.00011 -0.00001 -0.00010 1.98124 A55 2.04952 0.00002 0.00007 0.00003 0.00012 2.04963 A56 2.13003 -0.00003 -0.00021 -0.00019 -0.00039 2.12964 A57 1.89933 0.00002 0.00008 -0.00008 0.00000 1.89933 A58 1.98599 0.00002 -0.00001 0.00048 0.00047 1.98646 A59 1.90777 -0.00002 -0.00001 -0.00015 -0.00016 1.90761 A60 1.79224 -0.00001 0.00001 -0.00019 -0.00018 1.79206 A61 1.93203 0.00001 0.00024 -0.00009 0.00015 1.93218 A62 1.94352 -0.00001 -0.00029 0.00002 -0.00027 1.94325 D1 0.00551 0.00004 0.00000 0.00129 0.00129 0.00680 D2 -3.12629 0.00005 0.00056 0.00042 0.00098 -3.12531 D3 -2.01250 -0.00002 -0.00305 -0.00148 -0.00452 -2.01702 D4 2.15353 0.00003 -0.00349 -0.00044 -0.00394 2.14959 D5 0.12186 -0.00004 -0.00351 -0.00089 -0.00440 0.11746 D6 1.11887 -0.00002 -0.00363 -0.00057 -0.00420 1.11467 D7 -0.99829 0.00003 -0.00408 0.00047 -0.00362 -1.00190 D8 -3.02996 -0.00004 -0.00410 0.00002 -0.00408 -3.03403 D9 3.11883 0.00001 0.00052 -0.00112 -0.00060 3.11823 D10 -1.03096 0.00001 0.00039 -0.00098 -0.00059 -1.03155 D11 0.99801 -0.00000 0.00048 -0.00117 -0.00069 0.99732 D12 -1.05889 -0.00001 0.00090 -0.00187 -0.00098 -1.05987 D13 1.07450 -0.00001 0.00077 -0.00173 -0.00096 1.07354 D14 3.10347 -0.00002 0.00086 -0.00192 -0.00106 3.10240 D15 1.02247 0.00000 0.00053 -0.00164 -0.00111 1.02137 D16 -3.12732 0.00000 0.00041 -0.00150 -0.00109 -3.12841 D17 -1.09836 -0.00001 0.00050 -0.00169 -0.00119 -1.09954 D18 -3.14159 -0.00001 -0.00002 -0.00463 -0.00465 3.13694 D19 -1.01310 -0.00001 0.00004 -0.00453 -0.00450 -1.01759 D20 1.00213 0.00000 0.00018 -0.00441 -0.00423 0.99790 D21 1.01489 -0.00001 0.00007 -0.00474 -0.00467 1.01021 D22 -3.13980 -0.00001 0.00012 -0.00465 -0.00452 3.13886 D23 -1.12458 0.00001 0.00027 -0.00452 -0.00426 -1.12883 D24 -1.02127 -0.00003 -0.00011 -0.00485 -0.00496 -1.02623 D25 1.10723 -0.00002 -0.00006 -0.00475 -0.00481 1.10242 D26 3.12245 -0.00001 0.00009 -0.00463 -0.00454 3.11791 D27 3.09060 0.00001 0.00046 -0.00252 -0.00206 3.08854 D28 0.97899 -0.00000 0.00047 -0.00277 -0.00231 0.97669 D29 -1.05318 -0.00000 0.00038 -0.00266 -0.00228 -1.05547 D30 0.96432 0.00001 0.00040 -0.00265 -0.00225 0.96206 D31 -1.14729 -0.00001 0.00040 -0.00290 -0.00249 -1.14978 D32 3.10372 -0.00001 0.00031 -0.00278 -0.00247 3.10125 D33 -1.06580 -0.00000 0.00031 -0.00277 -0.00246 -1.06826 D34 3.10578 -0.00002 0.00031 -0.00302 -0.00271 3.10307 D35 1.07360 -0.00002 0.00022 -0.00291 -0.00269 1.07092 D36 -3.05206 -0.00002 0.00009 -0.00285 -0.00275 -3.05482 D37 1.13348 0.00000 0.00004 -0.00218 -0.00214 1.13134 D38 -0.98327 -0.00003 0.00014 -0.00281 -0.00267 -0.98593 D39 -0.93748 -0.00001 0.00008 -0.00261 -0.00253 -0.94001 D40 -3.03513 0.00001 0.00003 -0.00194 -0.00191 -3.03704 D41 1.13131 -0.00002 0.00013 -0.00257 -0.00244 1.12887 D42 1.07877 -0.00001 0.00016 -0.00262 -0.00246 1.07631 D43 -1.01888 0.00002 0.00011 -0.00195 -0.00185 -1.02072 D44 -3.13562 -0.00001 0.00021 -0.00258 -0.00237 -3.13799 D45 -2.90782 -0.00003 0.00040 -0.00109 -0.00070 -2.90851 D46 -0.70701 -0.00001 0.00036 -0.00119 -0.00083 -0.70784 D47 1.28987 0.00001 0.00045 -0.00103 -0.00058 1.28929 D48 2.75657 0.00001 0.00039 0.00145 0.00184 2.75841 D49 0.77004 -0.00001 0.00033 0.00146 0.00179 0.77184 D50 -1.41472 0.00001 0.00073 0.00119 0.00192 -1.41280 D51 0.60141 0.00002 0.00027 0.00190 0.00217 0.60358 D52 -1.38511 0.00000 0.00020 0.00192 0.00212 -1.38299 D53 2.71331 0.00002 0.00060 0.00165 0.00225 2.71556 D54 -1.39512 0.00000 0.00019 0.00187 0.00206 -1.39306 D55 2.90154 -0.00001 0.00012 0.00189 0.00201 2.90355 D56 0.71678 0.00001 0.00052 0.00162 0.00214 0.71892 D57 0.62016 0.00003 -0.00088 0.00025 -0.00062 0.61954 D58 -1.47153 0.00002 -0.00083 0.00008 -0.00075 -1.47228 D59 2.74250 0.00001 -0.00076 -0.00014 -0.00090 2.74160 D60 1.63941 0.00004 0.00123 0.00093 0.00216 1.64157 D61 -0.35785 0.00000 0.00116 0.00090 0.00206 -0.35580 D62 -2.47386 0.00000 0.00101 0.00099 0.00200 -2.47186 D63 -2.55397 0.00003 0.00124 0.00118 0.00242 -2.55155 D64 1.73195 0.00000 0.00117 0.00115 0.00232 1.73427 D65 -0.38405 -0.00000 0.00102 0.00124 0.00226 -0.38180 D66 -0.45745 0.00003 0.00104 0.00127 0.00231 -0.45514 D67 -2.45471 -0.00001 0.00097 0.00123 0.00220 -2.45251 D68 1.71247 -0.00001 0.00082 0.00132 0.00215 1.71462 D69 -1.90786 -0.00000 0.00102 0.00142 0.00244 -1.90542 D70 0.84536 -0.00000 0.00055 0.00113 0.00168 0.84703 D71 0.16085 -0.00001 0.00107 0.00130 0.00238 0.16323 D72 2.91407 -0.00001 0.00060 0.00102 0.00162 2.91569 D73 2.22073 0.00002 0.00128 0.00148 0.00276 2.22349 D74 -1.30924 0.00002 0.00081 0.00119 0.00200 -1.30724 D75 -0.16027 -0.00001 -0.00091 -0.00180 -0.00270 -0.16297 D76 1.94986 0.00002 -0.00087 -0.00138 -0.00225 1.94761 D77 -2.25722 0.00000 -0.00109 -0.00151 -0.00259 -2.25981 D78 -2.29861 -0.00002 -0.00098 -0.00180 -0.00278 -2.30140 D79 -0.18848 0.00001 -0.00095 -0.00139 -0.00234 -0.19081 D80 1.88763 -0.00001 -0.00117 -0.00151 -0.00268 1.88495 D81 1.93188 -0.00002 -0.00098 -0.00201 -0.00299 1.92889 D82 -2.24117 0.00001 -0.00095 -0.00159 -0.00254 -2.24371 D83 -0.16507 -0.00001 -0.00117 -0.00172 -0.00288 -0.16795 D84 3.09395 -0.00001 -0.00099 -0.00049 -0.00149 3.09246 D85 -0.06131 0.00000 -0.00074 -0.00063 -0.00137 -0.06268 D86 0.32349 -0.00000 -0.00048 -0.00022 -0.00069 0.32280 D87 -2.83177 0.00001 -0.00022 -0.00035 -0.00057 -2.83234 D88 -0.08148 0.00001 0.00004 -0.00041 -0.00036 -0.08185 D89 -2.72353 0.00001 0.00049 -0.00003 0.00046 -2.72307 D90 3.04648 0.00002 0.00030 -0.00054 -0.00024 3.04623 D91 0.40443 0.00002 0.00075 -0.00017 0.00058 0.40501 D92 2.22302 0.00001 0.00069 0.00117 0.00186 2.22488 D93 0.17346 -0.00002 0.00059 0.00115 0.00174 0.17520 D94 -1.89459 -0.00001 0.00043 0.00136 0.00180 -1.89279 D95 -1.44401 0.00003 0.00032 0.00085 0.00116 -1.44284 D96 2.78962 -0.00000 0.00021 0.00083 0.00104 2.79066 D97 0.72157 0.00000 0.00006 0.00104 0.00110 0.72267 Item Value Threshold Converged? Maximum Force 0.000429 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.022348 0.010000 NO RMS Displacement 0.004976 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210530 0.000000 3 O 1.359157 2.252720 0.000000 4 C 1.513048 2.430649 2.377360 0.000000 5 C 2.543549 3.484041 2.974662 1.540848 0.000000 6 C 3.907300 4.801218 4.389577 2.555413 1.534190 7 C 5.096385 5.984641 5.383284 3.928284 2.552955 8 C 6.436628 7.299365 6.795585 5.124957 3.931005 9 S 7.879458 8.721528 8.115292 6.707572 5.339584 10 C 9.027703 9.898776 9.320462 7.698587 6.516911 11 C 8.545255 9.495415 8.790895 7.149512 6.144875 12 N 9.094961 10.141686 9.140875 7.768422 6.762863 13 C 8.293913 9.407700 8.176739 7.068067 6.077616 14 O 8.809869 9.971980 8.517221 7.696335 6.746678 15 N 6.966423 8.057664 6.938558 5.711949 4.712327 16 C 6.984123 7.955890 7.230941 5.594193 4.620075 17 H 2.129935 3.124460 2.612499 1.097727 2.169148 18 H 2.111616 2.550046 3.281710 1.093552 2.184604 19 H 2.779136 3.862487 2.671425 2.165273 1.096434 20 H 2.764907 3.420794 3.317689 2.166780 1.098235 21 H 4.183725 4.872068 4.947567 2.780782 2.163582 22 H 4.185251 5.183414 4.536081 2.766178 2.159127 23 H 5.183228 5.924346 5.544748 4.193734 2.751814 24 H 5.252781 6.250126 5.257302 4.238049 2.809018 25 H 6.583645 7.319199 7.145653 5.220488 4.195492 26 H 9.341950 10.123189 9.777861 7.977421 6.876690 27 H 9.954836 10.855078 10.162316 8.662393 7.428350 28 H 9.003779 9.906024 9.355768 7.545711 6.699939 29 H 10.069192 11.121012 10.078608 8.759968 7.718170 30 H 6.289106 7.427209 6.159708 5.103717 4.230025 31 H 6.718992 7.652856 7.081744 5.253462 4.552888 32 H 1.879065 2.277970 0.975848 3.205295 3.835400 6 7 8 9 10 6 C 0.000000 7 C 1.537297 0.000000 8 C 2.570071 1.531763 0.000000 9 S 4.211150 2.796766 1.845976 0.000000 10 C 5.147406 4.032200 2.600316 1.832584 0.000000 11 C 4.707298 3.916823 2.539982 2.736490 1.550169 12 N 5.455714 4.655777 3.548942 3.536560 2.532168 13 C 4.959882 4.253540 3.570102 3.819226 3.446381 14 O 5.807036 5.148286 4.674067 4.809461 4.528311 15 N 3.573349 2.977840 2.513837 3.304424 3.385814 16 C 3.195959 2.607294 1.548831 2.704064 2.550327 17 H 2.802255 4.226636 5.278702 6.947032 7.753274 18 H 2.805617 4.240632 5.260612 6.905099 7.796960 19 H 2.168052 2.782851 4.232212 5.458587 6.707421 20 H 2.162092 2.781925 4.197130 5.386762 6.746543 21 H 1.099545 2.169123 2.782104 4.478229 5.255020 22 H 1.100170 2.178272 2.839453 4.575125 5.210895 23 H 2.157356 1.097611 2.148585 2.907174 4.422226 24 H 2.175066 1.096680 2.152976 2.982826 4.287263 25 H 2.782976 2.157608 1.099128 2.415738 2.849856 26 H 5.461230 4.477235 2.992219 2.434183 1.095953 27 H 6.114978 4.909040 3.576822 2.425710 1.093364 28 H 5.196154 4.635601 3.214896 3.608144 2.166975 29 H 6.428025 5.538651 4.396805 4.044825 2.860120 30 H 3.302550 3.043272 3.041396 4.071518 4.355776 31 H 3.082903 3.026780 2.175243 3.655390 3.353652 32 H 5.301147 6.249267 7.694313 8.954973 10.223991 11 12 13 14 15 11 C 0.000000 12 N 1.448863 0.000000 13 C 2.377995 1.384157 0.000000 14 O 3.549213 2.329055 1.216650 0.000000 15 N 2.363735 2.216468 1.388872 2.331413 0.000000 16 C 1.574472 2.354811 2.375447 3.545883 1.451040 17 H 6.997378 7.484780 6.711785 7.258037 5.418482 18 H 7.293872 8.075463 7.536623 8.281259 6.165161 19 H 6.297275 6.697962 5.831677 6.330732 4.546476 20 H 6.616572 7.340143 6.749386 7.464359 5.399827 21 H 4.889899 5.857390 5.584748 6.544826 4.235008 22 H 4.450604 5.033735 4.438032 5.222098 3.078594 23 H 4.645202 5.473975 5.169912 6.053279 3.977436 24 H 4.098329 4.504565 3.838688 4.539344 2.651478 25 H 2.910286 4.177582 4.425441 5.588358 3.412560 26 H 2.183637 3.388745 4.399271 5.523158 4.229087 27 H 2.202718 2.639258 3.658178 4.557498 3.955544 28 H 1.097478 2.099723 3.158339 4.270721 3.175639 29 H 2.170991 1.009102 2.070642 2.624180 3.147292 30 H 3.316040 3.123468 2.058800 2.611608 1.009076 31 H 2.215917 3.019054 3.046222 4.142034 2.115158 32 H 9.739179 10.084816 9.103206 9.407230 7.879552 16 17 18 19 20 16 C 0.000000 17 H 5.437478 0.000000 18 H 5.798158 1.774545 0.000000 19 H 4.785002 2.502123 3.079525 0.000000 20 H 5.182142 3.071706 2.532503 1.759778 0.000000 21 H 3.504985 3.135452 2.582661 3.072270 2.509204 22 H 2.885978 2.561568 3.103829 2.521476 3.065709 23 H 3.525013 4.735214 4.420838 3.066131 2.526951 24 H 2.836749 4.422474 4.786381 2.591387 3.143297 25 H 2.152418 5.447948 5.124427 4.740130 4.359600 26 H 3.124100 8.089428 7.926613 7.222355 7.032474 27 H 3.421240 8.698149 8.819420 7.519457 7.645860 28 H 2.217611 7.343530 7.564022 6.971943 7.200251 29 H 3.326078 8.481099 9.074936 7.616212 8.259502 30 H 2.162501 4.699210 5.670925 3.944749 5.048078 31 H 1.098981 4.987764 5.337210 4.865766 5.221026 32 H 8.184221 3.500019 3.977656 3.537291 4.000468 21 22 23 24 25 21 H 0.000000 22 H 1.757029 0.000000 23 H 2.525142 3.073839 0.000000 24 H 3.079373 2.526439 1.758399 0.000000 25 H 2.542475 3.150021 2.500074 3.058600 0.000000 26 H 5.346525 5.597570 4.749451 4.950948 2.821977 27 H 6.299765 6.153850 5.257048 4.999519 3.921549 28 H 5.190159 4.866485 5.361833 4.969653 3.253867 29 H 6.824373 6.035508 6.284923 5.340328 4.995777 30 H 4.106196 2.637327 4.096212 2.585288 3.914157 31 H 3.190038 2.558579 3.980316 3.434845 2.360130 32 H 5.812040 5.500926 6.315288 6.109534 8.029863 26 27 28 29 30 26 H 0.000000 27 H 1.772720 0.000000 28 H 2.310315 2.780532 0.000000 29 H 3.685293 2.569753 2.643763 0.000000 30 H 5.155223 4.954989 4.021227 4.025934 0.000000 31 H 3.674309 4.278986 2.361323 3.993775 2.481727 32 H 10.675837 11.055558 10.316800 11.012947 7.099041 31 32 31 H 0.000000 32 H 8.050055 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.224301 0.235273 0.098500 2 8 0 6.203323 -0.440935 0.321303 3 8 0 5.221540 1.228460 -0.829335 4 6 0 3.876389 0.097884 0.771980 5 6 0 2.761259 -0.322508 -0.204733 6 6 0 1.405444 -0.491051 0.493191 7 6 0 0.290920 -0.904122 -0.481739 8 6 0 -1.060198 -1.152457 0.195835 9 16 0 -2.311286 -1.785454 -1.004882 10 6 0 -3.642435 -1.458149 0.211373 11 6 0 -3.264792 -0.170957 0.988257 12 7 0 -3.826460 1.055174 0.458790 13 6 0 -2.899581 1.888491 -0.143181 14 8 0 -3.119763 2.945954 -0.703117 15 7 0 -1.662618 1.282898 0.036110 16 6 0 -1.717183 0.085878 0.854451 17 1 0 3.618778 1.063028 1.227102 18 1 0 3.990596 -0.637193 1.573525 19 1 0 2.679683 0.425066 -1.002634 20 1 0 3.041205 -1.268177 -0.687911 21 1 0 1.496400 -1.244073 1.289234 22 1 0 1.142047 0.451612 0.995568 23 1 0 0.595624 -1.823896 -0.997412 24 1 0 0.163382 -0.139395 -1.257390 25 1 0 -0.935695 -1.915932 0.976661 26 1 0 -3.730090 -2.302788 0.904203 27 1 0 -4.595079 -1.348547 -0.313891 28 1 0 -3.551449 -0.298829 2.039891 29 1 0 -4.801923 1.156384 0.221058 30 1 0 -0.846447 1.875655 0.008917 31 1 0 -1.264643 0.255254 1.841506 32 1 0 6.116181 1.235060 -1.219020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9282006 0.1708879 0.1542374 276 basis functions, 536 primitive gaussians, 276 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1217.8517686084 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1124.10285959 A.U. after 10 cycles Convg = 0.4482D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000069217 RMS 0.000011984 Step number 28 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 2.47D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00060 0.00184 0.00231 0.00234 0.00240 Eigenvalues --- 0.00363 0.00433 0.00761 0.02086 0.02363 Eigenvalues --- 0.02856 0.03385 0.03389 0.03450 0.03493 Eigenvalues --- 0.03627 0.03868 0.03930 0.04126 0.04235 Eigenvalues --- 0.04556 0.04712 0.04731 0.04740 0.04823 Eigenvalues --- 0.05056 0.05411 0.05931 0.06003 0.06159 Eigenvalues --- 0.07139 0.08217 0.08278 0.08390 0.08511 Eigenvalues --- 0.08831 0.09354 0.10845 0.10973 0.12152 Eigenvalues --- 0.12202 0.12329 0.13111 0.13525 0.14329 Eigenvalues --- 0.14584 0.17009 0.18345 0.18507 0.20895 Eigenvalues --- 0.21769 0.21968 0.22156 0.22688 0.23365 Eigenvalues --- 0.24374 0.24900 0.25207 0.26010 0.26435 Eigenvalues --- 0.26801 0.27290 0.27555 0.27799 0.27830 Eigenvalues --- 0.28354 0.34143 0.34187 0.34297 0.34326 Eigenvalues --- 0.34350 0.34373 0.34390 0.34396 0.34412 Eigenvalues --- 0.34487 0.34497 0.34551 0.34623 0.35574 Eigenvalues --- 0.42160 0.46066 0.49717 0.59437 0.61227 Eigenvalues --- 0.64029 0.71224 0.74033 0.95004 1.01043 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.462 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.03187 -0.02213 -0.00975 Cosine: 0.983 > 0.500 Length: 0.989 GDIIS step was calculated using 3 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00072714 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28757 -0.00001 -0.00001 -0.00001 -0.00002 2.28755 R2 2.56843 0.00006 0.00008 0.00014 0.00022 2.56866 R3 2.85925 -0.00003 -0.00007 -0.00011 -0.00017 2.85907 R4 1.84409 -0.00002 -0.00006 -0.00004 -0.00010 1.84399 R5 2.91178 0.00003 0.00005 0.00011 0.00016 2.91194 R6 2.07440 0.00001 -0.00003 0.00006 0.00003 2.07443 R7 2.06651 -0.00002 0.00000 -0.00007 -0.00007 2.06645 R8 2.89920 -0.00001 0.00000 -0.00002 -0.00002 2.89918 R9 2.07196 -0.00001 0.00000 -0.00004 -0.00004 2.07192 R10 2.07536 0.00001 -0.00001 0.00002 0.00001 2.07537 R11 2.90507 -0.00000 0.00001 0.00000 0.00001 2.90508 R12 2.07784 -0.00000 -0.00000 -0.00001 -0.00001 2.07783 R13 2.07902 0.00000 -0.00001 0.00001 0.00001 2.07902 R14 2.89461 -0.00001 0.00000 -0.00003 -0.00003 2.89459 R15 2.07418 0.00000 -0.00000 0.00000 0.00000 2.07418 R16 2.07242 0.00000 -0.00000 0.00001 0.00000 2.07243 R17 3.48839 0.00001 -0.00002 0.00006 0.00004 3.48843 R18 2.92687 -0.00002 0.00000 -0.00007 -0.00007 2.92680 R19 2.07705 -0.00001 0.00000 -0.00002 -0.00002 2.07703 R20 3.46308 -0.00000 -0.00001 -0.00000 -0.00001 3.46307 R21 2.92940 0.00003 0.00002 0.00014 0.00015 2.92955 R22 2.07105 -0.00000 0.00000 -0.00001 -0.00001 2.07104 R23 2.06616 0.00000 0.00000 0.00001 0.00001 2.06616 R24 2.73796 -0.00003 0.00000 -0.00005 -0.00005 2.73791 R25 2.97532 0.00000 -0.00003 -0.00006 -0.00009 2.97523 R26 2.07393 0.00000 -0.00000 -0.00000 -0.00000 2.07393 R27 2.61568 0.00003 0.00004 0.00010 0.00014 2.61582 R28 1.90693 -0.00001 -0.00001 -0.00000 -0.00001 1.90692 R29 2.29913 -0.00001 -0.00002 -0.00002 -0.00004 2.29910 R30 2.62459 -0.00002 0.00004 0.00002 0.00005 2.62464 R31 2.74207 -0.00003 0.00002 -0.00003 -0.00001 2.74206 R32 1.90688 -0.00001 0.00000 0.00001 0.00001 1.90688 R33 2.07677 0.00001 -0.00000 0.00002 0.00002 2.07679 A1 2.13587 -0.00005 -0.00002 -0.00020 -0.00022 2.13566 A2 2.19918 0.00007 0.00004 0.00029 0.00033 2.19951 A3 1.94809 -0.00002 -0.00002 -0.00009 -0.00011 1.94798 A4 1.85010 0.00002 -0.00006 0.00007 0.00002 1.85012 A5 1.96855 -0.00002 -0.00015 -0.00005 -0.00019 1.96836 A6 1.88996 0.00001 0.00009 -0.00002 0.00007 1.89003 A7 1.86947 0.00001 0.00006 0.00002 0.00008 1.86956 A8 1.91012 -0.00001 0.00000 -0.00016 -0.00015 1.90997 A9 1.93564 0.00001 -0.00007 0.00012 0.00005 1.93569 A10 1.88769 0.00001 0.00008 0.00009 0.00017 1.88786 A11 1.96187 0.00002 -0.00000 0.00011 0.00010 1.96197 A12 1.90616 -0.00002 -0.00001 -0.00010 -0.00011 1.90605 A13 1.90639 0.00000 -0.00003 0.00002 -0.00001 1.90638 A14 1.91793 0.00000 -0.00000 0.00004 0.00003 1.91796 A15 1.90796 -0.00001 0.00002 -0.00009 -0.00007 1.90789 A16 1.86074 0.00001 0.00003 0.00002 0.00005 1.86079 A17 1.96245 -0.00001 -0.00001 -0.00006 -0.00007 1.96238 A18 1.90867 -0.00000 0.00000 -0.00000 0.00000 1.90867 A19 1.90200 0.00001 -0.00000 0.00000 -0.00000 1.90200 A20 1.91249 0.00001 0.00001 0.00007 0.00008 1.91257 A21 1.92437 -0.00000 -0.00001 -0.00004 -0.00005 1.92432 A22 1.85044 -0.00000 0.00002 0.00003 0.00005 1.85049 A23 1.98507 0.00001 -0.00001 0.00004 0.00003 1.98509 A24 1.89848 0.00001 0.00001 0.00007 0.00008 1.89856 A25 1.92355 -0.00001 -0.00001 -0.00010 -0.00011 1.92344 A26 1.89319 -0.00001 0.00000 -0.00005 -0.00005 1.89314 A27 1.90005 0.00000 0.00000 0.00001 0.00001 1.90005 A28 1.85910 0.00000 0.00001 0.00004 0.00005 1.85915 A29 1.94516 0.00000 0.00002 -0.00001 0.00000 1.94516 A30 2.01821 -0.00002 0.00001 -0.00010 -0.00010 2.01812 A31 1.90387 0.00001 -0.00002 0.00001 -0.00001 1.90386 A32 1.83721 0.00002 -0.00002 0.00021 0.00019 1.83740 A33 1.87619 -0.00001 -0.00000 0.00003 0.00003 1.87622 A34 1.87688 -0.00001 0.00001 -0.00012 -0.00011 1.87677 A35 1.57015 -0.00000 0.00000 0.00017 0.00017 1.57033 A36 1.87964 -0.00000 -0.00000 0.00012 0.00012 1.87976 A37 1.91772 -0.00000 0.00001 -0.00006 -0.00006 1.91767 A38 1.90917 0.00000 0.00001 0.00000 0.00001 1.90918 A39 1.92049 -0.00000 -0.00000 -0.00004 -0.00004 1.92045 A40 1.94957 0.00001 -0.00001 0.00001 0.00001 1.94958 A41 1.88733 -0.00000 -0.00000 -0.00003 -0.00004 1.88729 A42 2.00990 -0.00000 -0.00001 0.00006 0.00005 2.00994 A43 1.90956 0.00000 -0.00001 0.00011 0.00010 1.90966 A44 1.89636 -0.00000 -0.00001 -0.00009 -0.00011 1.89626 A45 1.78436 -0.00000 0.00001 -0.00001 0.00001 1.78437 A46 1.92572 -0.00000 -0.00001 -0.00007 -0.00008 1.92564 A47 1.93604 0.00000 0.00002 0.00001 0.00004 1.93608 A48 1.99196 -0.00001 0.00001 -0.00011 -0.00010 1.99186 A49 2.14803 0.00000 0.00002 -0.00018 -0.00016 2.14787 A50 2.07656 0.00001 0.00007 -0.00016 -0.00009 2.07646 A51 2.21709 -0.00000 0.00001 -0.00004 -0.00003 2.21707 A52 1.85224 0.00001 -0.00003 0.00009 0.00006 1.85230 A53 2.21376 -0.00001 0.00002 -0.00005 -0.00003 2.21373 A54 1.98124 -0.00001 0.00001 -0.00014 -0.00013 1.98111 A55 2.04963 0.00001 0.00004 -0.00007 -0.00003 2.04960 A56 2.12964 0.00000 0.00001 -0.00018 -0.00017 2.12947 A57 1.89933 -0.00001 0.00001 0.00006 0.00007 1.89940 A58 1.98646 -0.00001 0.00002 -0.00020 -0.00018 1.98628 A59 1.90761 0.00001 -0.00001 0.00006 0.00005 1.90766 A60 1.79206 0.00002 -0.00000 0.00007 0.00007 1.79212 A61 1.93218 0.00000 0.00003 0.00010 0.00012 1.93230 A62 1.94325 -0.00001 -0.00004 -0.00008 -0.00011 1.94314 D1 0.00680 0.00001 0.00006 0.00028 0.00034 0.00713 D2 -3.12531 0.00002 0.00021 0.00026 0.00048 -3.12484 D3 -2.01702 -0.00000 0.00085 -0.00098 -0.00013 -2.01715 D4 2.14959 0.00001 0.00088 -0.00074 0.00014 2.14973 D5 0.11746 -0.00000 0.00071 -0.00085 -0.00014 0.11732 D6 1.11467 -0.00001 0.00069 -0.00097 -0.00028 1.11439 D7 -1.00190 0.00001 0.00072 -0.00073 -0.00001 -1.00191 D8 -3.03403 -0.00001 0.00055 -0.00084 -0.00029 -3.03432 D9 3.11823 -0.00000 -0.00002 -0.00031 -0.00033 3.11790 D10 -1.03155 0.00000 -0.00004 -0.00025 -0.00029 -1.03184 D11 0.99732 0.00000 -0.00003 -0.00027 -0.00030 0.99703 D12 -1.05987 -0.00001 0.00000 -0.00048 -0.00047 -1.06035 D13 1.07354 -0.00000 -0.00001 -0.00042 -0.00044 1.07310 D14 3.10240 -0.00000 -0.00000 -0.00044 -0.00044 3.10196 D15 1.02137 -0.00000 0.00005 -0.00039 -0.00034 1.02103 D16 -3.12841 0.00000 0.00004 -0.00033 -0.00030 -3.12871 D17 -1.09954 0.00000 0.00005 -0.00035 -0.00030 -1.09984 D18 3.13694 -0.00000 -0.00014 0.00032 0.00018 3.13712 D19 -1.01759 -0.00000 -0.00013 0.00037 0.00024 -1.01736 D20 0.99790 0.00000 -0.00011 0.00040 0.00029 0.99819 D21 1.01021 0.00000 -0.00012 0.00034 0.00022 1.01044 D22 3.13886 0.00000 -0.00011 0.00039 0.00028 3.13914 D23 -1.12883 0.00000 -0.00009 0.00043 0.00034 -1.12850 D24 -1.02623 0.00000 -0.00016 0.00035 0.00018 -1.02605 D25 1.10242 0.00000 -0.00016 0.00040 0.00024 1.10266 D26 3.11791 0.00001 -0.00014 0.00043 0.00030 3.11821 D27 3.08854 -0.00000 -0.00004 -0.00020 -0.00025 3.08829 D28 0.97669 0.00000 -0.00005 -0.00021 -0.00026 0.97643 D29 -1.05547 -0.00000 -0.00005 -0.00025 -0.00030 -1.05577 D30 0.96206 0.00000 -0.00005 -0.00021 -0.00026 0.96181 D31 -1.14978 0.00000 -0.00005 -0.00022 -0.00027 -1.15006 D32 3.10125 0.00000 -0.00006 -0.00026 -0.00031 3.10093 D33 -1.06826 -0.00000 -0.00007 -0.00027 -0.00033 -1.06860 D34 3.10307 -0.00000 -0.00007 -0.00028 -0.00035 3.10272 D35 1.07092 -0.00000 -0.00008 -0.00031 -0.00039 1.07053 D36 -3.05482 -0.00000 -0.00007 -0.00038 -0.00045 -3.05526 D37 1.13134 -0.00002 -0.00006 -0.00057 -0.00063 1.13070 D38 -0.98593 -0.00000 -0.00007 -0.00034 -0.00041 -0.98635 D39 -0.94001 0.00000 -0.00006 -0.00030 -0.00036 -0.94037 D40 -3.03704 -0.00001 -0.00006 -0.00049 -0.00055 -3.03759 D41 1.12887 0.00000 -0.00006 -0.00027 -0.00033 1.12854 D42 1.07631 0.00000 -0.00005 -0.00028 -0.00033 1.07598 D43 -1.02072 -0.00001 -0.00005 -0.00047 -0.00051 -1.02124 D44 -3.13799 0.00001 -0.00005 -0.00024 -0.00030 -3.13829 D45 -2.90851 0.00001 -0.00003 0.00062 0.00059 -2.90792 D46 -0.70784 0.00000 -0.00002 0.00062 0.00060 -0.70724 D47 1.28929 -0.00000 -0.00001 0.00060 0.00058 1.28987 D48 2.75841 -0.00000 0.00006 -0.00030 -0.00024 2.75817 D49 0.77184 -0.00001 0.00004 -0.00031 -0.00027 0.77157 D50 -1.41280 0.00000 0.00009 -0.00011 -0.00002 -1.41282 D51 0.60358 -0.00001 0.00005 -0.00038 -0.00033 0.60325 D52 -1.38299 -0.00001 0.00003 -0.00038 -0.00035 -1.38334 D53 2.71556 -0.00000 0.00007 -0.00018 -0.00011 2.71545 D54 -1.39306 -0.00000 0.00005 -0.00046 -0.00041 -1.39347 D55 2.90355 -0.00001 0.00003 -0.00046 -0.00043 2.90312 D56 0.71892 0.00000 0.00008 -0.00026 -0.00019 0.71873 D57 0.61954 -0.00001 -0.00001 -0.00075 -0.00076 0.61878 D58 -1.47228 -0.00001 -0.00001 -0.00074 -0.00074 -1.47302 D59 2.74160 -0.00001 -0.00001 -0.00066 -0.00067 2.74092 D60 1.64157 0.00000 0.00004 0.00070 0.00074 1.64231 D61 -0.35580 0.00000 0.00004 0.00060 0.00063 -0.35516 D62 -2.47186 -0.00000 0.00002 0.00057 0.00059 -2.47126 D63 -2.55155 -0.00000 0.00005 0.00067 0.00072 -2.55083 D64 1.73427 -0.00000 0.00004 0.00057 0.00061 1.73487 D65 -0.38180 -0.00000 0.00002 0.00055 0.00057 -0.38123 D66 -0.45514 -0.00000 0.00004 0.00061 0.00065 -0.45449 D67 -2.45251 -0.00000 0.00003 0.00051 0.00054 -2.45197 D68 1.71462 -0.00000 0.00001 0.00049 0.00050 1.71511 D69 -1.90542 0.00000 0.00002 0.00029 0.00031 -1.90511 D70 0.84703 -0.00001 0.00029 -0.00099 -0.00070 0.84633 D71 0.16323 0.00000 0.00002 0.00044 0.00046 0.16369 D72 2.91569 -0.00001 0.00029 -0.00084 -0.00055 2.91514 D73 2.22349 0.00000 0.00005 0.00043 0.00047 2.22396 D74 -1.30724 -0.00001 0.00032 -0.00086 -0.00054 -1.30778 D75 -0.16297 0.00000 -0.00005 -0.00013 -0.00019 -0.16316 D76 1.94761 -0.00001 -0.00002 -0.00030 -0.00033 1.94728 D77 -2.25981 -0.00000 -0.00005 -0.00031 -0.00036 -2.26018 D78 -2.30140 0.00000 -0.00005 -0.00025 -0.00030 -2.30169 D79 -0.19081 -0.00001 -0.00002 -0.00042 -0.00044 -0.19125 D80 1.88495 -0.00000 -0.00005 -0.00043 -0.00047 1.88448 D81 1.92889 0.00001 -0.00006 -0.00017 -0.00023 1.92866 D82 -2.24371 -0.00001 -0.00003 -0.00034 -0.00037 -2.24408 D83 -0.16795 -0.00000 -0.00006 -0.00035 -0.00041 -0.16835 D84 3.09246 -0.00001 -0.00003 -0.00043 -0.00045 3.09200 D85 -0.06268 -0.00000 -0.00001 -0.00030 -0.00030 -0.06298 D86 0.32280 0.00000 -0.00028 0.00080 0.00053 0.32333 D87 -2.83234 0.00001 -0.00026 0.00093 0.00068 -2.83166 D88 -0.08185 -0.00000 -0.00001 0.00000 -0.00001 -0.08185 D89 -2.72307 -0.00000 -0.00012 0.00078 0.00066 -2.72241 D90 3.04623 0.00000 0.00001 0.00013 0.00014 3.04638 D91 0.40501 0.00000 -0.00010 0.00091 0.00081 0.40582 D92 2.22488 -0.00000 0.00003 0.00028 0.00031 2.22519 D93 0.17520 0.00000 0.00002 0.00027 0.00028 0.17548 D94 -1.89279 -0.00001 0.00000 0.00015 0.00015 -1.89264 D95 -1.44284 0.00000 0.00016 -0.00050 -0.00034 -1.44318 D96 2.79066 0.00001 0.00015 -0.00052 -0.00037 2.79029 D97 0.72267 -0.00000 0.00013 -0.00064 -0.00050 0.72217 Item Value Threshold Converged? Maximum Force 0.000069 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.003693 0.010000 YES RMS Displacement 0.000727 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3592 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.513 -DE/DX = 0.0 ! ! R4 R(3,32) 0.9758 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5408 -DE/DX = 0.0 ! ! R6 R(4,17) 1.0977 -DE/DX = 0.0 ! ! R7 R(4,18) 1.0936 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5342 -DE/DX = 0.0 ! ! R9 R(5,19) 1.0964 -DE/DX = 0.0 ! ! R10 R(5,20) 1.0982 -DE/DX = 0.0 ! ! R11 R(6,7) 1.5373 -DE/DX = 0.0 ! ! R12 R(6,21) 1.0995 -DE/DX = 0.0 ! ! R13 R(6,22) 1.1002 -DE/DX = 0.0 ! ! R14 R(7,8) 1.5318 -DE/DX = 0.0 ! ! R15 R(7,23) 1.0976 -DE/DX = 0.0 ! ! R16 R(7,24) 1.0967 -DE/DX = 0.0 ! ! R17 R(8,9) 1.846 -DE/DX = 0.0 ! ! R18 R(8,16) 1.5488 -DE/DX = 0.0 ! ! R19 R(8,25) 1.0991 -DE/DX = 0.0 ! ! R20 R(9,10) 1.8326 -DE/DX = 0.0 ! ! R21 R(10,11) 1.5502 -DE/DX = 0.0 ! ! R22 R(10,26) 1.096 -DE/DX = 0.0 ! ! R23 R(10,27) 1.0934 -DE/DX = 0.0 ! ! R24 R(11,12) 1.4489 -DE/DX = 0.0 ! ! R25 R(11,16) 1.5745 -DE/DX = 0.0 ! ! R26 R(11,28) 1.0975 -DE/DX = 0.0 ! ! R27 R(12,13) 1.3842 -DE/DX = 0.0 ! ! R28 R(12,29) 1.0091 -DE/DX = 0.0 ! ! R29 R(13,14) 1.2166 -DE/DX = 0.0 ! ! R30 R(13,15) 1.3889 -DE/DX = 0.0 ! ! R31 R(15,16) 1.451 -DE/DX = 0.0 ! ! R32 R(15,30) 1.0091 -DE/DX = 0.0 ! ! R33 R(16,31) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.3766 -DE/DX = 0.0 ! ! A2 A(2,1,4) 126.0037 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 111.6172 -DE/DX = 0.0 ! ! A4 A(1,3,32) 106.0028 -DE/DX = 0.0 ! ! A5 A(1,4,5) 112.7897 -DE/DX = 0.0 ! ! A6 A(1,4,17) 108.2869 -DE/DX = 0.0 ! ! A7 A(1,4,18) 107.113 -DE/DX = 0.0 ! ! A8 A(5,4,17) 109.4418 -DE/DX = 0.0 ! ! A9 A(5,4,18) 110.9041 -DE/DX = 0.0 ! ! A10 A(17,4,18) 108.1569 -DE/DX = 0.0 ! ! A11 A(4,5,6) 112.4068 -DE/DX = 0.0 ! ! A12 A(4,5,19) 109.2149 -DE/DX = 0.0 ! ! A13 A(4,5,20) 109.2283 -DE/DX = 0.0 ! ! A14 A(6,5,19) 109.8893 -DE/DX = 0.0 ! ! A15 A(6,5,20) 109.3183 -DE/DX = 0.0 ! ! A16 A(19,5,20) 106.6128 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.44 -DE/DX = 0.0 ! ! A18 A(5,6,21) 109.3585 -DE/DX = 0.0 ! ! A19 A(5,6,22) 108.9764 -DE/DX = 0.0 ! ! A20 A(7,6,21) 109.5779 -DE/DX = 0.0 ! ! A21 A(7,6,22) 110.2581 -DE/DX = 0.0 ! ! A22 A(21,6,22) 106.0224 -DE/DX = 0.0 ! ! A23 A(6,7,8) 113.7359 -DE/DX = 0.0 ! ! A24 A(6,7,23) 108.7749 -DE/DX = 0.0 ! ! A25 A(6,7,24) 110.2115 -DE/DX = 0.0 ! ! A26 A(8,7,23) 108.4715 -DE/DX = 0.0 ! ! A27 A(8,7,24) 108.8646 -DE/DX = 0.0 ! ! A28 A(23,7,24) 106.5188 -DE/DX = 0.0 ! ! A29 A(7,8,9) 111.4493 -DE/DX = 0.0 ! ! A30 A(7,8,16) 115.6349 -DE/DX = 0.0 ! ! A31 A(7,8,25) 109.0835 -DE/DX = 0.0 ! ! A32 A(9,8,16) 105.2644 -DE/DX = 0.0 ! ! A33 A(9,8,25) 107.4975 -DE/DX = 0.0 ! ! A34 A(16,8,25) 107.5374 -DE/DX = 0.0 ! ! A35 A(8,9,10) 89.9631 -DE/DX = 0.0 ! ! A36 A(9,10,11) 107.6956 -DE/DX = 0.0 ! ! A37 A(9,10,26) 109.8775 -DE/DX = 0.0 ! ! A38 A(9,10,27) 109.3874 -DE/DX = 0.0 ! ! A39 A(11,10,26) 110.0361 -DE/DX = 0.0 ! ! A40 A(11,10,27) 111.7024 -DE/DX = 0.0 ! ! A41 A(26,10,27) 108.1359 -DE/DX = 0.0 ! ! A42 A(10,11,12) 115.1585 -DE/DX = 0.0 ! ! A43 A(10,11,16) 109.4096 -DE/DX = 0.0 ! ! A44 A(10,11,28) 108.6537 -DE/DX = 0.0 ! ! A45 A(12,11,16) 102.2362 -DE/DX = 0.0 ! ! A46 A(12,11,28) 110.3356 -DE/DX = 0.0 ! ! A47 A(16,11,28) 110.9271 -DE/DX = 0.0 ! ! A48 A(11,12,13) 114.1311 -DE/DX = 0.0 ! ! A49 A(11,12,29) 123.0731 -DE/DX = 0.0 ! ! A50 A(13,12,29) 118.9779 -DE/DX = 0.0 ! ! A51 A(12,13,14) 127.0301 -DE/DX = 0.0 ! ! A52 A(12,13,15) 106.1255 -DE/DX = 0.0 ! ! A53 A(14,13,15) 126.8393 -DE/DX = 0.0 ! ! A54 A(13,15,16) 113.5165 -DE/DX = 0.0 ! ! A55 A(13,15,30) 117.4354 -DE/DX = 0.0 ! ! A56 A(16,15,30) 122.0192 -DE/DX = 0.0 ! ! A57 A(8,16,11) 108.8238 -DE/DX = 0.0 ! ! A58 A(8,16,15) 113.8155 -DE/DX = 0.0 ! ! A59 A(8,16,31) 109.2979 -DE/DX = 0.0 ! ! A60 A(11,16,15) 102.6773 -DE/DX = 0.0 ! ! A61 A(11,16,31) 110.7057 -DE/DX = 0.0 ! ! A62 A(15,16,31) 111.3403 -DE/DX = 0.0 ! ! D1 D(2,1,3,32) 0.3893 -DE/DX = 0.0 ! ! D2 D(4,1,3,32) -179.0673 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -115.5668 -DE/DX = 0.0 ! ! D4 D(2,1,4,17) 123.1625 -DE/DX = 0.0 ! ! D5 D(2,1,4,18) 6.73 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 63.866 -DE/DX = 0.0 ! ! D7 D(3,1,4,17) -57.4047 -DE/DX = 0.0 ! ! D8 D(3,1,4,18) -173.8372 -DE/DX = 0.0 ! ! D9 D(1,4,5,6) 178.6614 -DE/DX = 0.0 ! ! D10 D(1,4,5,19) -59.1033 -DE/DX = 0.0 ! ! D11 D(1,4,5,20) 57.1423 -DE/DX = 0.0 ! ! D12 D(17,4,5,6) -60.7262 -DE/DX = 0.0 ! ! D13 D(17,4,5,19) 61.5091 -DE/DX = 0.0 ! ! D14 D(17,4,5,20) 177.7547 -DE/DX = 0.0 ! ! D15 D(18,4,5,6) 58.52 -DE/DX = 0.0 ! ! D16 D(18,4,5,19) -179.2447 -DE/DX = 0.0 ! ! D17 D(18,4,5,20) -62.9991 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 179.7337 -DE/DX = 0.0 ! ! D19 D(4,5,6,21) -58.3038 -DE/DX = 0.0 ! ! D20 D(4,5,6,22) 57.1754 -DE/DX = 0.0 ! ! D21 D(19,5,6,7) 57.881 -DE/DX = 0.0 ! ! D22 D(19,5,6,21) 179.8436 -DE/DX = 0.0 ! ! D23 D(19,5,6,22) -64.6773 -DE/DX = 0.0 ! ! D24 D(20,5,6,7) -58.7986 -DE/DX = 0.0 ! ! D25 D(20,5,6,21) 63.1639 -DE/DX = 0.0 ! ! D26 D(20,5,6,22) 178.6431 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 176.9603 -DE/DX = 0.0 ! ! D28 D(5,6,7,23) 55.9602 -DE/DX = 0.0 ! ! D29 D(5,6,7,24) -60.4737 -DE/DX = 0.0 ! ! D30 D(21,6,7,8) 55.1223 -DE/DX = 0.0 ! ! D31 D(21,6,7,23) -65.8778 -DE/DX = 0.0 ! ! D32 D(21,6,7,24) 177.6883 -DE/DX = 0.0 ! ! D33 D(22,6,7,8) -61.207 -DE/DX = 0.0 ! ! D34 D(22,6,7,23) 177.793 -DE/DX = 0.0 ! ! D35 D(22,6,7,24) 61.359 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -175.0282 -DE/DX = 0.0 ! ! D37 D(6,7,8,16) 64.8207 -DE/DX = 0.0 ! ! D38 D(6,7,8,25) -56.4899 -DE/DX = 0.0 ! ! D39 D(23,7,8,9) -53.8585 -DE/DX = 0.0 ! ! D40 D(23,7,8,16) -174.0096 -DE/DX = 0.0 ! ! D41 D(23,7,8,25) 64.6798 -DE/DX = 0.0 ! ! D42 D(24,7,8,9) 61.6679 -DE/DX = 0.0 ! ! D43 D(24,7,8,16) -58.4831 -DE/DX = 0.0 ! ! D44 D(24,7,8,25) -179.7938 -DE/DX = 0.0 ! ! D45 D(7,8,9,10) -166.6455 -DE/DX = 0.0 ! ! D46 D(16,8,9,10) -40.5561 -DE/DX = 0.0 ! ! D47 D(25,8,9,10) 73.8709 -DE/DX = 0.0 ! ! D48 D(7,8,16,11) 158.0452 -DE/DX = 0.0 ! ! D49 D(7,8,16,15) 44.2229 -DE/DX = 0.0 ! ! D50 D(7,8,16,31) -80.9473 -DE/DX = 0.0 ! ! D51 D(9,8,16,11) 34.5828 -DE/DX = 0.0 ! ! D52 D(9,8,16,15) -79.2395 -DE/DX = 0.0 ! ! D53 D(9,8,16,31) 155.5902 -DE/DX = 0.0 ! ! D54 D(25,8,16,11) -79.8165 -DE/DX = 0.0 ! ! D55 D(25,8,16,15) 166.3612 -DE/DX = 0.0 ! ! D56 D(25,8,16,31) 41.191 -DE/DX = 0.0 ! ! D57 D(8,9,10,11) 35.4969 -DE/DX = 0.0 ! ! D58 D(8,9,10,26) -84.3554 -DE/DX = 0.0 ! ! D59 D(8,9,10,27) 157.0818 -DE/DX = 0.0 ! ! D60 D(9,10,11,12) 94.0552 -DE/DX = 0.0 ! ! D61 D(9,10,11,16) -20.3857 -DE/DX = 0.0 ! ! D62 D(9,10,11,28) -141.627 -DE/DX = 0.0 ! ! D63 D(26,10,11,12) -146.193 -DE/DX = 0.0 ! ! D64 D(26,10,11,16) 99.3661 -DE/DX = 0.0 ! ! D65 D(26,10,11,28) -21.8753 -DE/DX = 0.0 ! ! D66 D(27,10,11,12) -26.0776 -DE/DX = 0.0 ! ! D67 D(27,10,11,16) -140.5185 -DE/DX = 0.0 ! ! D68 D(27,10,11,28) 98.2402 -DE/DX = 0.0 ! ! D69 D(10,11,12,13) -109.1725 -DE/DX = 0.0 ! ! D70 D(10,11,12,29) 48.5315 -DE/DX = 0.0 ! ! D71 D(16,11,12,13) 9.3525 -DE/DX = 0.0 ! ! D72 D(16,11,12,29) 167.0565 -DE/DX = 0.0 ! ! D73 D(28,11,12,13) 127.3967 -DE/DX = 0.0 ! ! D74 D(28,11,12,29) -74.8993 -DE/DX = 0.0 ! ! D75 D(10,11,16,8) -9.3377 -DE/DX = 0.0 ! ! D76 D(10,11,16,15) 111.5897 -DE/DX = 0.0 ! ! D77 D(10,11,16,31) -129.4778 -DE/DX = 0.0 ! ! D78 D(12,11,16,8) -131.8603 -DE/DX = 0.0 ! ! D79 D(12,11,16,15) -10.9329 -DE/DX = 0.0 ! ! D80 D(12,11,16,31) 107.9997 -DE/DX = 0.0 ! ! D81 D(28,11,16,8) 110.5174 -DE/DX = 0.0 ! ! D82 D(28,11,16,15) -128.5552 -DE/DX = 0.0 ! ! D83 D(28,11,16,31) -9.6227 -DE/DX = 0.0 ! ! D84 D(11,12,13,14) 177.1847 -DE/DX = 0.0 ! ! D85 D(11,12,13,15) -3.5913 -DE/DX = 0.0 ! ! D86 D(29,12,13,14) 18.495 -DE/DX = 0.0 ! ! D87 D(29,12,13,15) -162.281 -DE/DX = 0.0 ! ! D88 D(12,13,15,16) -4.6896 -DE/DX = 0.0 ! ! D89 D(12,13,15,30) -156.0205 -DE/DX = 0.0 ! ! D90 D(14,13,15,16) 174.5364 -DE/DX = 0.0 ! ! D91 D(14,13,15,30) 23.2054 -DE/DX = 0.0 ! ! D92 D(13,15,16,8) 127.4762 -DE/DX = 0.0 ! ! D93 D(13,15,16,11) 10.0382 -DE/DX = 0.0 ! ! D94 D(13,15,16,31) -108.449 -DE/DX = 0.0 ! ! D95 D(30,15,16,8) -82.6689 -DE/DX = 0.0 ! ! D96 D(30,15,16,11) 159.8931 -DE/DX = 0.0 ! ! D97 D(30,15,16,31) 41.4059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210530 0.000000 3 O 1.359157 2.252720 0.000000 4 C 1.513048 2.430649 2.377360 0.000000 5 C 2.543549 3.484041 2.974662 1.540848 0.000000 6 C 3.907300 4.801218 4.389577 2.555413 1.534190 7 C 5.096385 5.984641 5.383284 3.928284 2.552955 8 C 6.436628 7.299365 6.795585 5.124957 3.931005 9 S 7.879458 8.721528 8.115292 6.707572 5.339584 10 C 9.027703 9.898776 9.320462 7.698587 6.516911 11 C 8.545255 9.495415 8.790895 7.149512 6.144875 12 N 9.094961 10.141686 9.140875 7.768422 6.762863 13 C 8.293913 9.407700 8.176739 7.068067 6.077616 14 O 8.809869 9.971980 8.517221 7.696335 6.746678 15 N 6.966423 8.057664 6.938558 5.711949 4.712327 16 C 6.984123 7.955890 7.230941 5.594193 4.620075 17 H 2.129935 3.124460 2.612499 1.097727 2.169148 18 H 2.111616 2.550046 3.281710 1.093552 2.184604 19 H 2.779136 3.862487 2.671425 2.165273 1.096434 20 H 2.764907 3.420794 3.317689 2.166780 1.098235 21 H 4.183725 4.872068 4.947567 2.780782 2.163582 22 H 4.185251 5.183414 4.536081 2.766178 2.159127 23 H 5.183228 5.924346 5.544748 4.193734 2.751814 24 H 5.252781 6.250126 5.257302 4.238049 2.809018 25 H 6.583645 7.319199 7.145653 5.220488 4.195492 26 H 9.341950 10.123189 9.777861 7.977421 6.876690 27 H 9.954836 10.855078 10.162316 8.662393 7.428350 28 H 9.003779 9.906024 9.355768 7.545711 6.699939 29 H 10.069192 11.121012 10.078608 8.759968 7.718170 30 H 6.289106 7.427209 6.159708 5.103717 4.230025 31 H 6.718992 7.652856 7.081744 5.253462 4.552888 32 H 1.879065 2.277970 0.975848 3.205295 3.835400 6 7 8 9 10 6 C 0.000000 7 C 1.537297 0.000000 8 C 2.570071 1.531763 0.000000 9 S 4.211150 2.796766 1.845976 0.000000 10 C 5.147406 4.032200 2.600316 1.832584 0.000000 11 C 4.707298 3.916823 2.539982 2.736490 1.550169 12 N 5.455714 4.655777 3.548942 3.536560 2.532168 13 C 4.959882 4.253540 3.570102 3.819226 3.446381 14 O 5.807036 5.148286 4.674067 4.809461 4.528311 15 N 3.573349 2.977840 2.513837 3.304424 3.385814 16 C 3.195959 2.607294 1.548831 2.704064 2.550327 17 H 2.802255 4.226636 5.278702 6.947032 7.753274 18 H 2.805617 4.240632 5.260612 6.905099 7.796960 19 H 2.168052 2.782851 4.232212 5.458587 6.707421 20 H 2.162092 2.781925 4.197130 5.386762 6.746543 21 H 1.099545 2.169123 2.782104 4.478229 5.255020 22 H 1.100170 2.178272 2.839453 4.575125 5.210895 23 H 2.157356 1.097611 2.148585 2.907174 4.422226 24 H 2.175066 1.096680 2.152976 2.982826 4.287263 25 H 2.782976 2.157608 1.099128 2.415738 2.849856 26 H 5.461230 4.477235 2.992219 2.434183 1.095953 27 H 6.114978 4.909040 3.576822 2.425710 1.093364 28 H 5.196154 4.635601 3.214896 3.608144 2.166975 29 H 6.428025 5.538651 4.396805 4.044825 2.860120 30 H 3.302550 3.043272 3.041396 4.071518 4.355776 31 H 3.082903 3.026780 2.175243 3.655390 3.353652 32 H 5.301147 6.249267 7.694313 8.954973 10.223991 11 12 13 14 15 11 C 0.000000 12 N 1.448863 0.000000 13 C 2.377995 1.384157 0.000000 14 O 3.549213 2.329055 1.216650 0.000000 15 N 2.363735 2.216468 1.388872 2.331413 0.000000 16 C 1.574472 2.354811 2.375447 3.545883 1.451040 17 H 6.997378 7.484780 6.711785 7.258037 5.418482 18 H 7.293872 8.075463 7.536623 8.281259 6.165161 19 H 6.297275 6.697962 5.831677 6.330732 4.546476 20 H 6.616572 7.340143 6.749386 7.464359 5.399827 21 H 4.889899 5.857390 5.584748 6.544826 4.235008 22 H 4.450604 5.033735 4.438032 5.222098 3.078594 23 H 4.645202 5.473975 5.169912 6.053279 3.977436 24 H 4.098329 4.504565 3.838688 4.539344 2.651478 25 H 2.910286 4.177582 4.425441 5.588358 3.412560 26 H 2.183637 3.388745 4.399271 5.523158 4.229087 27 H 2.202718 2.639258 3.658178 4.557498 3.955544 28 H 1.097478 2.099723 3.158339 4.270721 3.175639 29 H 2.170991 1.009102 2.070642 2.624180 3.147292 30 H 3.316040 3.123468 2.058800 2.611608 1.009076 31 H 2.215917 3.019054 3.046222 4.142034 2.115158 32 H 9.739179 10.084816 9.103206 9.407230 7.879552 16 17 18 19 20 16 C 0.000000 17 H 5.437478 0.000000 18 H 5.798158 1.774545 0.000000 19 H 4.785002 2.502123 3.079525 0.000000 20 H 5.182142 3.071706 2.532503 1.759778 0.000000 21 H 3.504985 3.135452 2.582661 3.072270 2.509204 22 H 2.885978 2.561568 3.103829 2.521476 3.065709 23 H 3.525013 4.735214 4.420838 3.066131 2.526951 24 H 2.836749 4.422474 4.786381 2.591387 3.143297 25 H 2.152418 5.447948 5.124427 4.740130 4.359600 26 H 3.124100 8.089428 7.926613 7.222355 7.032474 27 H 3.421240 8.698149 8.819420 7.519457 7.645860 28 H 2.217611 7.343530 7.564022 6.971943 7.200251 29 H 3.326078 8.481099 9.074936 7.616212 8.259502 30 H 2.162501 4.699210 5.670925 3.944749 5.048078 31 H 1.098981 4.987764 5.337210 4.865766 5.221026 32 H 8.184221 3.500019 3.977656 3.537291 4.000468 21 22 23 24 25 21 H 0.000000 22 H 1.757029 0.000000 23 H 2.525142 3.073839 0.000000 24 H 3.079373 2.526439 1.758399 0.000000 25 H 2.542475 3.150021 2.500074 3.058600 0.000000 26 H 5.346525 5.597570 4.749451 4.950948 2.821977 27 H 6.299765 6.153850 5.257048 4.999519 3.921549 28 H 5.190159 4.866485 5.361833 4.969653 3.253867 29 H 6.824373 6.035508 6.284923 5.340328 4.995777 30 H 4.106196 2.637327 4.096212 2.585288 3.914157 31 H 3.190038 2.558579 3.980316 3.434845 2.360130 32 H 5.812040 5.500926 6.315288 6.109534 8.029863 26 27 28 29 30 26 H 0.000000 27 H 1.772720 0.000000 28 H 2.310315 2.780532 0.000000 29 H 3.685293 2.569753 2.643763 0.000000 30 H 5.155223 4.954989 4.021227 4.025934 0.000000 31 H 3.674309 4.278986 2.361323 3.993775 2.481727 32 H 10.675837 11.055558 10.316800 11.012947 7.099041 31 32 31 H 0.000000 32 H 8.050055 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.224301 0.235273 0.098500 2 8 0 6.203323 -0.440935 0.321303 3 8 0 5.221540 1.228460 -0.829335 4 6 0 3.876389 0.097884 0.771980 5 6 0 2.761259 -0.322508 -0.204733 6 6 0 1.405444 -0.491051 0.493191 7 6 0 0.290920 -0.904122 -0.481739 8 6 0 -1.060198 -1.152457 0.195835 9 16 0 -2.311286 -1.785454 -1.004882 10 6 0 -3.642435 -1.458149 0.211373 11 6 0 -3.264792 -0.170957 0.988257 12 7 0 -3.826460 1.055174 0.458790 13 6 0 -2.899581 1.888491 -0.143181 14 8 0 -3.119763 2.945954 -0.703117 15 7 0 -1.662618 1.282898 0.036110 16 6 0 -1.717183 0.085878 0.854451 17 1 0 3.618778 1.063028 1.227102 18 1 0 3.990596 -0.637193 1.573525 19 1 0 2.679683 0.425066 -1.002634 20 1 0 3.041205 -1.268177 -0.687911 21 1 0 1.496400 -1.244073 1.289234 22 1 0 1.142047 0.451612 0.995568 23 1 0 0.595624 -1.823896 -0.997412 24 1 0 0.163382 -0.139395 -1.257390 25 1 0 -0.935695 -1.915932 0.976661 26 1 0 -3.730090 -2.302788 0.904203 27 1 0 -4.595079 -1.348547 -0.313891 28 1 0 -3.551449 -0.298829 2.039891 29 1 0 -4.801923 1.156384 0.221058 30 1 0 -0.846447 1.875655 0.008917 31 1 0 -1.264643 0.255254 1.841506 32 1 0 6.116181 1.235060 -1.219020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9282006 0.1708879 0.1542374 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87350 -19.19997 -19.14252 -19.10102 -14.35482 Alpha occ. eigenvalues -- -14.35321 -10.32453 -10.30408 -10.25275 -10.25054 Alpha occ. eigenvalues -- -10.23123 -10.22670 -10.20859 -10.20420 -10.20399 Alpha occ. eigenvalues -- -10.20127 -7.93479 -5.89986 -5.89658 -5.88915 Alpha occ. eigenvalues -- -1.10767 -1.04085 -1.01724 -0.96354 -0.88999 Alpha occ. eigenvalues -- -0.84573 -0.81955 -0.77730 -0.72834 -0.72585 Alpha occ. eigenvalues -- -0.66886 -0.62794 -0.61662 -0.60384 -0.59665 Alpha occ. eigenvalues -- -0.58171 -0.52522 -0.50589 -0.49953 -0.48485 Alpha occ. eigenvalues -- -0.48441 -0.47948 -0.46860 -0.46207 -0.44332 Alpha occ. eigenvalues -- -0.43410 -0.41858 -0.40717 -0.40533 -0.40303 Alpha occ. eigenvalues -- -0.39788 -0.39162 -0.38247 -0.36938 -0.36074 Alpha occ. eigenvalues -- -0.35069 -0.34566 -0.34069 -0.32139 -0.31933 Alpha occ. eigenvalues -- -0.27574 -0.25646 -0.25283 -0.24876 -0.22771 Alpha virt. eigenvalues -- 0.00362 0.01637 0.04699 0.05886 0.06929 Alpha virt. eigenvalues -- 0.07848 0.08722 0.09431 0.09812 0.11046 Alpha virt. eigenvalues -- 0.11650 0.11961 0.13248 0.13820 0.14502 Alpha virt. eigenvalues -- 0.16264 0.16878 0.17025 0.17964 0.18267 Alpha virt. eigenvalues -- 0.19067 0.19108 0.20133 0.21051 0.22073 Alpha virt. eigenvalues -- 0.23800 0.25221 0.25592 0.27300 0.28712 Alpha virt. eigenvalues -- 0.31109 0.32617 0.33683 0.34687 0.36791 Alpha virt. eigenvalues -- 0.38153 0.40185 0.42534 0.43097 0.47567 Alpha virt. eigenvalues -- 0.49259 0.51726 0.52177 0.52975 0.54285 Alpha virt. eigenvalues -- 0.55038 0.55852 0.57023 0.57695 0.57998 Alpha virt. eigenvalues -- 0.58785 0.60452 0.60853 0.61903 0.63170 Alpha virt. eigenvalues -- 0.64483 0.65435 0.66478 0.67237 0.67922 Alpha virt. eigenvalues -- 0.68911 0.72157 0.74073 0.74527 0.74871 Alpha virt. eigenvalues -- 0.76754 0.77483 0.78763 0.80240 0.80522 Alpha virt. eigenvalues -- 0.81960 0.83453 0.83807 0.84871 0.85172 Alpha virt. eigenvalues -- 0.85636 0.86588 0.87323 0.87567 0.88244 Alpha virt. eigenvalues -- 0.89434 0.89766 0.90496 0.91244 0.92175 Alpha virt. eigenvalues -- 0.92632 0.93504 0.93545 0.95290 0.95723 Alpha virt. eigenvalues -- 0.96864 0.98500 0.99603 1.00866 1.02960 Alpha virt. eigenvalues -- 1.03460 1.05884 1.06129 1.06652 1.07150 Alpha virt. eigenvalues -- 1.09522 1.11623 1.12761 1.15311 1.18445 Alpha virt. eigenvalues -- 1.19562 1.21980 1.28871 1.29598 1.32674 Alpha virt. eigenvalues -- 1.37166 1.38329 1.39574 1.40405 1.41287 Alpha virt. eigenvalues -- 1.46084 1.48355 1.50451 1.51670 1.54729 Alpha virt. eigenvalues -- 1.56298 1.57792 1.61897 1.64453 1.67829 Alpha virt. eigenvalues -- 1.68627 1.70955 1.73002 1.74137 1.75857 Alpha virt. eigenvalues -- 1.76999 1.78343 1.79808 1.80604 1.81652 Alpha virt. eigenvalues -- 1.82237 1.83227 1.84110 1.85310 1.87123 Alpha virt. eigenvalues -- 1.88133 1.89630 1.91218 1.91938 1.92231 Alpha virt. eigenvalues -- 1.94937 1.96140 1.96985 1.98914 1.99967 Alpha virt. eigenvalues -- 2.01703 2.02303 2.03497 2.07287 2.08680 Alpha virt. eigenvalues -- 2.08821 2.12305 2.13494 2.16509 2.19017 Alpha virt. eigenvalues -- 2.20640 2.23867 2.26003 2.27043 2.29107 Alpha virt. eigenvalues -- 2.31498 2.33511 2.36103 2.36383 2.41423 Alpha virt. eigenvalues -- 2.41714 2.43255 2.52054 2.52477 2.53156 Alpha virt. eigenvalues -- 2.56341 2.58430 2.60671 2.61289 2.61978 Alpha virt. eigenvalues -- 2.64209 2.64736 2.69235 2.71190 2.73381 Alpha virt. eigenvalues -- 2.75710 2.76247 2.78393 2.81250 2.86093 Alpha virt. eigenvalues -- 2.94414 2.96426 3.07288 3.09311 3.15344 Alpha virt. eigenvalues -- 3.81878 3.92139 3.94314 3.98201 4.04899 Alpha virt. eigenvalues -- 4.09144 4.13382 4.21948 4.25414 4.31424 Alpha virt. eigenvalues -- 4.37523 4.43302 4.49286 4.58763 4.62370 Alpha virt. eigenvalues -- 4.71196 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.557786 2 O -0.455835 3 O -0.561719 4 C -0.329859 5 C -0.269628 6 C -0.268754 7 C -0.277488 8 C -0.242419 9 S 0.099787 10 C -0.429581 11 C 0.055084 12 N -0.630919 13 C 0.751161 14 O -0.525074 15 N -0.619905 16 C 0.022635 17 H 0.165717 18 H 0.170399 19 H 0.162651 20 H 0.151494 21 H 0.139479 22 H 0.128856 23 H 0.155206 24 H 0.166871 25 H 0.155648 26 H 0.172107 27 H 0.178121 28 H 0.152066 29 H 0.331935 30 H 0.332680 31 H 0.151741 32 H 0.409755 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.557786 2 O -0.455835 3 O -0.151964 4 C 0.006258 5 C 0.044517 6 C -0.000419 7 C 0.044589 8 C -0.086771 9 S 0.099787 10 C -0.079353 11 C 0.207150 12 N -0.298984 13 C 0.751161 14 O -0.525074 15 N -0.287225 16 C 0.174377 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 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6662.0915 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3942 Y= -1.8462 Z= 2.8292 Tot= 3.4012 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H16N2O3S1\MILO\10-Jan-2007\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\biotin_3420\\0,1\C,-2.1896100248 ,4.6067912781,1.158211716\O,-2.4488416939,5.3285912146,2.0947942758\O, -1.8724543252,5.094150356,-0.0702834374\C,-2.1582371682,3.0942711163,1 .1829737071\C,-0.7522113207,2.522052309,0.9186455172\C,-0.7239372776,0 .9892793124,0.9782041699\C,0.6771874731,0.4172764518,0.7081246681\C,0. 7552892565,-1.1073957096,0.8329107534\S,2.4889104097,-1.7123391747,0.6 425687139\C,1.8687717459,-3.4264082637,0.453465497\C,0.5267100152,-3.3 593558729,-0.3194506277\N,0.6326115339,-3.5340526737,-1.7538394179\C,0 .3986254688,-2.381105725,-2.4831233326\O,0.4723528435,-2.2501852854,-3 .6904595415\N,0.0445902721,-1.4058320803,-1.5598323914\C,-0.071976395, -1.9077829763,-0.2033760041\H,-2.8534628221,2.7227840648,0.4189956358\ H,-2.529256417,2.7807180499,2.1627107148\H,-0.4021796438,2.8637365805, -0.0626273521\H,-0.0513592873,2.9274608066,1.66064926\H,-1.0736649242, 0.6564009286,1.9660709508\H,-1.4454056608,0.5895971804,0.2501172313\H, 1.3835152092,0.8612134152,1.4214059424\H,1.0192591131,0.7091758241,-0. 292119267\H,0.4096313562,-1.4042647043,1.8331470523\H,1.7117267699,-3. 8768462079,1.4401546167\H,2.6127254455,-4.0248264276,-0.0793319261\H,- 0.1605839142,-4.1019904268,0.1054947165\H,1.1556235829,-4.2844363119,- 2.1800674029\H,-0.5075879359,-0.6294315892,-1.8923015431\H,-1.12150402 53,-1.9450817734,0.120443103\H,-1.9025812789,6.0662288616,0.0099347491 \\Version=IA64L-G03RevC.02\State=1-A\HF=-1124.1028596\RMSD=4.482e-09\R MSF=2.361e-05\Dipole=-0.5243354,-0.6940187,1.0168417\PG=C01 [X(C10H16N 2O3S1)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 1 hours 3 minutes 22.1 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 02:50:55 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-8166.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10841. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------- biotin_3420 ----------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-2.1896100248,4.6067912781,1.158211716 O,0,-2.4488416939,5.3285912146,2.0947942758 O,0,-1.8724543252,5.094150356,-0.0702834374 C,0,-2.1582371682,3.0942711163,1.1829737071 C,0,-0.7522113207,2.522052309,0.9186455172 C,0,-0.7239372776,0.9892793124,0.9782041699 C,0,0.6771874731,0.4172764518,0.7081246681 C,0,0.7552892565,-1.1073957096,0.8329107534 S,0,2.4889104097,-1.7123391747,0.6425687139 C,0,1.8687717459,-3.4264082637,0.453465497 C,0,0.5267100152,-3.3593558729,-0.3194506277 N,0,0.6326115339,-3.5340526737,-1.7538394179 C,0,0.3986254688,-2.381105725,-2.4831233326 O,0,0.4723528435,-2.2501852854,-3.6904595415 N,0,0.0445902721,-1.4058320803,-1.5598323914 C,0,-0.071976395,-1.9077829763,-0.2033760041 H,0,-2.8534628221,2.7227840648,0.4189956358 H,0,-2.529256417,2.7807180499,2.1627107148 H,0,-0.4021796438,2.8637365805,-0.0626273521 H,0,-0.0513592873,2.9274608066,1.66064926 H,0,-1.0736649242,0.6564009286,1.9660709508 H,0,-1.4454056608,0.5895971804,0.2501172313 H,0,1.3835152092,0.8612134152,1.4214059424 H,0,1.0192591131,0.7091758241,-0.292119267 H,0,0.4096313562,-1.4042647043,1.8331470523 H,0,1.7117267699,-3.8768462079,1.4401546167 H,0,2.6127254455,-4.0248264276,-0.0793319261 H,0,-0.1605839142,-4.1019904268,0.1054947165 H,0,1.1556235829,-4.2844363119,-2.1800674029 H,0,-0.5075879359,-0.6294315892,-1.8923015431 H,0,-1.1215040253,-1.9450817734,0.120443103 H,0,-1.9025812789,6.0662288616,0.0099347491 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.210530 0.000000 3 O 1.359157 2.252720 0.000000 4 C 1.513048 2.430649 2.377360 0.000000 5 C 2.543549 3.484041 2.974662 1.540848 0.000000 6 C 3.907300 4.801218 4.389577 2.555413 1.534190 7 C 5.096385 5.984641 5.383284 3.928284 2.552955 8 C 6.436628 7.299365 6.795585 5.124957 3.931005 9 S 7.879458 8.721528 8.115292 6.707572 5.339584 10 C 9.027703 9.898776 9.320462 7.698587 6.516911 11 C 8.545255 9.495415 8.790895 7.149512 6.144875 12 N 9.094961 10.141686 9.140875 7.768422 6.762863 13 C 8.293913 9.407700 8.176739 7.068067 6.077616 14 O 8.809869 9.971980 8.517221 7.696335 6.746678 15 N 6.966423 8.057664 6.938558 5.711949 4.712327 16 C 6.984123 7.955890 7.230941 5.594193 4.620075 17 H 2.129935 3.124460 2.612499 1.097727 2.169148 18 H 2.111616 2.550046 3.281710 1.093552 2.184604 19 H 2.779136 3.862487 2.671425 2.165273 1.096434 20 H 2.764907 3.420794 3.317689 2.166780 1.098235 21 H 4.183725 4.872068 4.947567 2.780782 2.163582 22 H 4.185251 5.183414 4.536081 2.766178 2.159127 23 H 5.183228 5.924346 5.544748 4.193734 2.751814 24 H 5.252781 6.250126 5.257302 4.238049 2.809018 25 H 6.583645 7.319199 7.145653 5.220488 4.195492 26 H 9.341950 10.123189 9.777861 7.977421 6.876690 27 H 9.954836 10.855078 10.162316 8.662393 7.428350 28 H 9.003779 9.906024 9.355768 7.545711 6.699939 29 H 10.069192 11.121012 10.078608 8.759968 7.718170 30 H 6.289106 7.427209 6.159708 5.103717 4.230025 31 H 6.718992 7.652856 7.081744 5.253462 4.552888 32 H 1.879065 2.277970 0.975848 3.205295 3.835400 6 7 8 9 10 6 C 0.000000 7 C 1.537297 0.000000 8 C 2.570071 1.531763 0.000000 9 S 4.211150 2.796766 1.845976 0.000000 10 C 5.147406 4.032200 2.600316 1.832584 0.000000 11 C 4.707298 3.916823 2.539982 2.736490 1.550169 12 N 5.455714 4.655777 3.548942 3.536560 2.532168 13 C 4.959882 4.253540 3.570102 3.819226 3.446381 14 O 5.807036 5.148286 4.674067 4.809461 4.528311 15 N 3.573349 2.977840 2.513837 3.304424 3.385814 16 C 3.195959 2.607294 1.548831 2.704064 2.550327 17 H 2.802255 4.226636 5.278702 6.947032 7.753274 18 H 2.805617 4.240632 5.260612 6.905099 7.796960 19 H 2.168052 2.782851 4.232212 5.458587 6.707421 20 H 2.162092 2.781925 4.197130 5.386762 6.746543 21 H 1.099545 2.169123 2.782104 4.478229 5.255020 22 H 1.100170 2.178272 2.839453 4.575125 5.210895 23 H 2.157356 1.097611 2.148585 2.907174 4.422226 24 H 2.175066 1.096680 2.152976 2.982826 4.287263 25 H 2.782976 2.157608 1.099128 2.415738 2.849856 26 H 5.461230 4.477235 2.992219 2.434183 1.095953 27 H 6.114978 4.909040 3.576822 2.425710 1.093364 28 H 5.196154 4.635601 3.214896 3.608144 2.166975 29 H 6.428025 5.538651 4.396805 4.044825 2.860120 30 H 3.302550 3.043272 3.041396 4.071518 4.355776 31 H 3.082903 3.026780 2.175243 3.655390 3.353652 32 H 5.301147 6.249267 7.694313 8.954973 10.223991 11 12 13 14 15 11 C 0.000000 12 N 1.448863 0.000000 13 C 2.377995 1.384157 0.000000 14 O 3.549213 2.329055 1.216650 0.000000 15 N 2.363735 2.216468 1.388872 2.331413 0.000000 16 C 1.574472 2.354811 2.375447 3.545883 1.451040 17 H 6.997378 7.484780 6.711785 7.258037 5.418482 18 H 7.293872 8.075463 7.536623 8.281259 6.165161 19 H 6.297275 6.697962 5.831677 6.330732 4.546476 20 H 6.616572 7.340143 6.749386 7.464359 5.399827 21 H 4.889899 5.857390 5.584748 6.544826 4.235008 22 H 4.450604 5.033735 4.438032 5.222098 3.078594 23 H 4.645202 5.473975 5.169912 6.053279 3.977436 24 H 4.098329 4.504565 3.838688 4.539344 2.651478 25 H 2.910286 4.177582 4.425441 5.588358 3.412560 26 H 2.183637 3.388745 4.399271 5.523158 4.229087 27 H 2.202718 2.639258 3.658178 4.557498 3.955544 28 H 1.097478 2.099723 3.158339 4.270721 3.175639 29 H 2.170991 1.009102 2.070642 2.624180 3.147292 30 H 3.316040 3.123468 2.058800 2.611608 1.009076 31 H 2.215917 3.019054 3.046222 4.142034 2.115158 32 H 9.739179 10.084816 9.103206 9.407230 7.879552 16 17 18 19 20 16 C 0.000000 17 H 5.437478 0.000000 18 H 5.798158 1.774545 0.000000 19 H 4.785002 2.502123 3.079525 0.000000 20 H 5.182142 3.071706 2.532503 1.759778 0.000000 21 H 3.504985 3.135452 2.582661 3.072270 2.509204 22 H 2.885978 2.561568 3.103829 2.521476 3.065709 23 H 3.525013 4.735214 4.420838 3.066131 2.526951 24 H 2.836749 4.422474 4.786381 2.591387 3.143297 25 H 2.152418 5.447948 5.124427 4.740130 4.359600 26 H 3.124100 8.089428 7.926613 7.222355 7.032474 27 H 3.421240 8.698149 8.819420 7.519457 7.645860 28 H 2.217611 7.343530 7.564022 6.971943 7.200251 29 H 3.326078 8.481099 9.074936 7.616212 8.259502 30 H 2.162501 4.699210 5.670925 3.944749 5.048078 31 H 1.098981 4.987764 5.337210 4.865766 5.221026 32 H 8.184221 3.500019 3.977656 3.537291 4.000468 21 22 23 24 25 21 H 0.000000 22 H 1.757029 0.000000 23 H 2.525142 3.073839 0.000000 24 H 3.079373 2.526439 1.758399 0.000000 25 H 2.542475 3.150021 2.500074 3.058600 0.000000 26 H 5.346525 5.597570 4.749451 4.950948 2.821977 27 H 6.299765 6.153850 5.257048 4.999519 3.921549 28 H 5.190159 4.866485 5.361833 4.969653 3.253867 29 H 6.824373 6.035508 6.284923 5.340328 4.995777 30 H 4.106196 2.637327 4.096212 2.585288 3.914157 31 H 3.190038 2.558579 3.980316 3.434845 2.360130 32 H 5.812040 5.500926 6.315288 6.109534 8.029863 26 27 28 29 30 26 H 0.000000 27 H 1.772720 0.000000 28 H 2.310315 2.780532 0.000000 29 H 3.685293 2.569753 2.643763 0.000000 30 H 5.155223 4.954989 4.021227 4.025934 0.000000 31 H 3.674309 4.278986 2.361323 3.993775 2.481727 32 H 10.675837 11.055558 10.316800 11.012947 7.099041 31 32 31 H 0.000000 32 H 8.050055 0.000000 Framework group C1[X(C10H16N2O3S)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.224301 0.235273 0.098500 2 8 0 6.203323 -0.440935 0.321303 3 8 0 5.221540 1.228460 -0.829335 4 6 0 3.876389 0.097884 0.771980 5 6 0 2.761259 -0.322508 -0.204733 6 6 0 1.405444 -0.491051 0.493191 7 6 0 0.290920 -0.904122 -0.481739 8 6 0 -1.060198 -1.152457 0.195835 9 16 0 -2.311286 -1.785454 -1.004882 10 6 0 -3.642435 -1.458149 0.211373 11 6 0 -3.264792 -0.170957 0.988257 12 7 0 -3.826460 1.055174 0.458790 13 6 0 -2.899581 1.888491 -0.143181 14 8 0 -3.119763 2.945954 -0.703117 15 7 0 -1.662618 1.282898 0.036110 16 6 0 -1.717183 0.085878 0.854451 17 1 0 3.618778 1.063028 1.227102 18 1 0 3.990596 -0.637193 1.573525 19 1 0 2.679683 0.425066 -1.002634 20 1 0 3.041205 -1.268177 -0.687911 21 1 0 1.496400 -1.244073 1.289234 22 1 0 1.142047 0.451612 0.995568 23 1 0 0.595624 -1.823896 -0.997412 24 1 0 0.163382 -0.139395 -1.257390 25 1 0 -0.935695 -1.915932 0.976661 26 1 0 -3.730090 -2.302788 0.904203 27 1 0 -4.595079 -1.348547 -0.313891 28 1 0 -3.551449 -0.298829 2.039891 29 1 0 -4.801923 1.156384 0.221058 30 1 0 -0.846447 1.875655 0.008917 31 1 0 -1.264643 0.255254 1.841506 32 1 0 6.116181 1.235060 -1.219020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9282006 0.1708879 0.1542374 234 basis functions, 354 primitive gaussians, 234 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1217.8517686084 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) (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) SCF Done: E(RPBE+HF-PBE) = -1117.38722718 A.U. after 12 cycles Convg = 0.6105D-08 -V/T = 2.0090 S**2 = 0.0000 NROrb= 234 NOA= 65 NOB= 65 NVA= 169 NVB= 169 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 = 51.8360 Anisotropy = 89.5437 XX= 67.0982 YX= -14.1516 ZX= 34.1569 XY= -32.9908 YY= 52.5660 ZY= 67.0334 XZ= 52.4823 YZ= 57.7776 ZZ= 35.8439 Eigenvalues: -40.4502 84.4265 111.5319 2 O Isotropic = -78.8923 Anisotropy = 535.8339 XX= -196.2419 YX= 130.8700 ZX= 73.6920 XY= 138.6225 YY= -54.9491 ZY= 253.5432 XZ= 61.5841 YZ= 255.7233 ZZ= 14.5142 Eigenvalues: -315.7965 -199.2106 278.3304 3 O Isotropic = 158.4803 Anisotropy = 177.1423 XX= 22.2974 YX= 6.0933 ZX= 62.9351 XY= 93.0678 YY= 227.5005 ZY= -68.7533 XZ= -23.7650 YZ= -27.1486 ZZ= 225.6428 Eigenvalues: 6.7426 192.1232 276.5751 4 C Isotropic = 172.4239 Anisotropy = 36.1761 XX= 191.3043 YX= 10.0190 ZX= -13.7754 XY= 7.2324 YY= 154.7308 ZY= -4.0723 XZ= -2.8014 YZ= -5.3079 ZZ= 171.2366 Eigenvalues: 152.3451 168.3852 196.5413 5 C Isotropic = 179.4577 Anisotropy = 29.9382 XX= 196.8076 YX= 8.5907 ZX= 1.7194 XY= 10.5819 YY= 164.1900 ZY= 1.0813 XZ= -2.2493 YZ= 1.3089 ZZ= 177.3755 Eigenvalues: 161.4871 177.4694 199.4165 6 C Isotropic = 177.4963 Anisotropy = 33.8718 XX= 198.1775 YX= 7.7546 ZX= 3.2885 XY= 8.7090 YY= 161.6358 ZY= 0.1921 XZ= 0.5445 YZ= 0.0239 ZZ= 172.6757 Eigenvalues: 159.8601 172.5514 200.0776 7 C Isotropic = 179.0609 Anisotropy = 35.6502 XX= 201.6168 YX= 6.9901 ZX= -0.4595 XY= 5.7867 YY= 162.3509 ZY= 1.0444 XZ= 4.8949 YZ= 1.8596 ZZ= 173.2149 Eigenvalues: 161.2379 173.1171 202.8277 8 C Isotropic = 152.7220 Anisotropy = 35.0926 XX= 174.4267 YX= 3.3652 ZX= 5.2259 XY= -7.9677 YY= 141.6174 ZY= 24.2801 XZ= 8.0178 YZ= 25.5402 ZZ= 142.1220 Eigenvalues: 116.2748 165.7742 176.1171 9 S Isotropic = 536.5926 Anisotropy = 414.1587 XX= 802.1406 YX= 50.9667 ZX= -12.3928 XY= 77.8996 YY= 416.3425 ZY= 23.2650 XZ= 7.6991 YZ= 77.9515 ZZ= 391.2948 Eigenvalues: 347.6854 449.3941 812.6984 10 C Isotropic = 166.9556 Anisotropy = 35.4188 XX= 169.5428 YX= 4.6250 ZX= -5.9281 XY= 10.3599 YY= 172.4848 ZY= 20.9979 XZ= -8.9314 YZ= 26.6569 ZZ= 158.8391 Eigenvalues: 137.4719 172.8267 190.5681 11 C Isotropic = 150.5066 Anisotropy = 29.7983 XX= 161.6521 YX= -8.7179 ZX= 4.3170 XY= -10.1464 YY= 157.7751 ZY= 14.8373 XZ= 5.2071 YZ= 13.9514 ZZ= 132.0928 Eigenvalues: 123.8131 157.3346 170.3722 12 N Isotropic = 193.1248 Anisotropy = 107.9865 XX= 217.9361 YX= 25.5560 ZX= -8.6929 XY= 89.8841 YY= 191.2231 ZY= 6.5240 XZ= -22.7466 YZ= -2.3459 ZZ= 170.2152 Eigenvalues: 140.7560 173.5026 265.1158 13 C Isotropic = 68.8479 Anisotropy = 80.3995 XX= -8.1923 YX= -18.0591 ZX= 18.8962 XY= -17.3959 YY= 115.1700 ZY= -6.0157 XZ= 18.0898 YZ= -8.8375 ZZ= 99.5659 Eigenvalues: -13.3503 97.4463 122.4476 14 O Isotropic = 66.8466 Anisotropy = 440.4744 XX= -59.7296 YX= 28.8793 ZX= 44.4816 XY= 22.1488 YY= 5.8789 ZY= 198.6539 XZ= 28.8409 YZ= 178.1202 ZZ= 254.3905 Eigenvalues: -96.3424 -63.6140 360.4962 15 N Isotropic = 204.0109 Anisotropy = 109.3052 XX= 266.6023 YX= -4.6784 ZX= 4.2531 XY= -56.8396 YY= 160.1761 ZY= 10.3074 XZ= 28.2116 YZ= 6.1639 ZZ= 185.2542 Eigenvalues: 147.8177 187.3339 276.8810 16 C Isotropic = 150.2706 Anisotropy = 24.1131 XX= 150.0281 YX= -1.1516 ZX= -14.9851 XY= 5.4461 YY= 166.0633 ZY= 5.8414 XZ= -16.6324 YZ= -1.7991 ZZ= 134.7205 Eigenvalues: 124.6138 159.8520 166.3461 17 H Isotropic = 29.5488 Anisotropy = 5.7110 XX= 29.9791 YX= 0.3631 ZX= -0.2807 XY= 0.7613 YY= 30.6326 ZY= 3.5717 XZ= -0.9507 YZ= 4.0359 ZZ= 28.0346 Eigenvalues: 25.1715 30.1187 33.3561 18 H Isotropic = 30.0249 Anisotropy = 7.4373 XX= 31.1172 YX= 0.4369 ZX= 1.0323 XY= -1.0082 YY= 27.4125 ZY= -3.6890 XZ= 2.4619 YZ= -4.9960 ZZ= 31.5449 Eigenvalues: 24.5932 30.4984 34.9831 19 H Isotropic = 30.0652 Anisotropy = 7.2243 XX= 32.0569 YX= 1.9248 ZX= -0.2470 XY= 2.2911 YY= 27.5808 ZY= -4.5679 XZ= 0.3325 YZ= -5.4474 ZZ= 30.5581 Eigenvalues: 23.4959 31.8184 34.8814 20 H Isotropic = 30.3584 Anisotropy = 7.0932 XX= 32.5919 YX= -1.3246 ZX= -1.2177 XY= -0.7231 YY= 30.9371 ZY= 4.1049 XZ= -0.8424 YZ= 5.3536 ZZ= 27.5462 Eigenvalues: 24.2098 31.7782 35.0872 21 H Isotropic = 30.7031 Anisotropy = 6.8152 XX= 32.7529 YX= 0.4164 ZX= 1.3685 XY= 0.4477 YY= 28.2606 ZY= -4.5482 XZ= 1.6577 YZ= -5.4294 ZZ= 31.0956 Eigenvalues: 24.3030 32.5597 35.2465 22 H Isotropic = 30.7338 Anisotropy = 6.8584 XX= 35.0904 YX= -0.8929 ZX= -0.1095 XY= -0.5729 YY= 29.8992 ZY= 3.9972 XZ= -0.1122 YZ= 4.9324 ZZ= 27.2117 Eigenvalues: 23.8820 33.0133 35.3061 23 H Isotropic = 30.3599 Anisotropy = 8.8647 XX= 33.4336 YX= -0.9978 ZX= -1.2387 XY= -0.8145 YY= 30.5427 ZY= 5.6085 XZ= -2.2853 YZ= 6.5153 ZZ= 27.1034 Eigenvalues: 22.4531 32.3569 36.2697 24 H Isotropic = 30.0747 Anisotropy = 4.6598 XX= 32.1226 YX= -0.1688 ZX= -0.5702 XY= -0.4429 YY= 27.2903 ZY= -3.0654 XZ= -0.7681 YZ= -4.0438 ZZ= 30.8112 Eigenvalues: 25.0310 32.0118 33.1812 25 H Isotropic = 29.1451 Anisotropy = 8.2163 XX= 29.6386 YX= -0.6341 ZX= 2.4609 XY= -1.6170 YY= 29.7141 ZY= -3.4074 XZ= 3.7260 YZ= -4.4696 ZZ= 28.0826 Eigenvalues: 24.2398 28.5729 34.6226 26 H Isotropic = 29.1850 Anisotropy = 13.1128 XX= 26.8684 YX= 3.5621 ZX= -4.3276 XY= 3.7660 YY= 32.9437 ZY= -4.3474 XZ= -4.7298 YZ= -3.8575 ZZ= 27.7428 Eigenvalues: 22.7555 26.8726 37.9268 27 H Isotropic = 29.6915 Anisotropy = 12.7458 XX= 37.2820 YX= 1.3462 ZX= 2.1432 XY= 2.1296 YY= 26.5823 ZY= 1.7800 XZ= 3.0953 YZ= 1.5655 ZZ= 25.2103 Eigenvalues: 23.9568 26.9290 38.1887 28 H Isotropic = 28.0117 Anisotropy = 11.5927 XX= 24.5496 YX= 0.2008 ZX= -3.3039 XY= 0.0046 YY= 25.2761 ZY= -0.1934 XZ= -4.9426 YZ= -0.4249 ZZ= 34.2094 Eigenvalues: 23.0289 25.2661 35.7402 29 H Isotropic = 29.7157 Anisotropy = 16.2139 XX= 40.3056 YX= -3.0352 ZX= 1.8132 XY= 0.7959 YY= 26.4805 ZY= -0.1192 XZ= 1.2059 YZ= -0.5691 ZZ= 22.3610 Eigenvalues: 22.2200 26.4021 40.5250 30 H Isotropic = 29.6302 Anisotropy = 14.9841 XX= 37.4612 YX= 6.3599 ZX= -0.8387 XY= 2.6059 YY= 30.2001 ZY= -1.6269 XZ= 0.2475 YZ= 0.0276 ZZ= 21.2293 Eigenvalues: 21.1579 28.1131 39.6196 31 H Isotropic = 28.1768 Anisotropy = 8.9932 XX= 27.3895 YX= -0.8392 ZX= 2.4127 XY= 0.0179 YY= 24.6184 ZY= 2.1743 XZ= 3.6042 YZ= 1.6570 ZZ= 32.5226 Eigenvalues: 23.7600 26.5982 34.1723 32 H Isotropic = 26.7780 Anisotropy = 13.3221 XX= 28.5389 YX= 4.0565 ZX= -4.5238 XY= 6.2744 YY= 23.8549 ZY= -1.3560 XZ= -6.9618 YZ= -0.2877 ZZ= 27.9402 Eigenvalues: 19.5670 25.1076 35.6594 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.52725 -19.16375 -19.11141 -19.06890 -14.33956 Alpha occ. eigenvalues -- -14.33870 -10.31202 -10.29336 -10.24534 -10.24281 Alpha occ. eigenvalues -- -10.22267 -10.21746 -10.19703 -10.19286 -10.19222 Alpha occ. eigenvalues -- -10.19049 -7.98357 -5.91716 -5.91361 -5.90543 Alpha occ. eigenvalues -- -1.14780 -1.08366 -1.05598 -1.00383 -0.91663 Alpha occ. eigenvalues -- -0.87538 -0.84737 -0.80450 -0.75354 -0.75045 Alpha occ. eigenvalues -- -0.69067 -0.64472 -0.63480 -0.61943 -0.61273 Alpha occ. eigenvalues -- -0.60044 -0.54327 -0.52238 -0.51703 -0.50093 Alpha occ. eigenvalues -- -0.49952 -0.48389 -0.48340 -0.47686 -0.45701 Alpha occ. eigenvalues -- -0.44652 -0.43117 -0.42190 -0.41898 -0.41372 Alpha occ. eigenvalues -- -0.40197 -0.39539 -0.39411 -0.38067 -0.36674 Alpha occ. eigenvalues -- -0.36061 -0.35397 -0.34743 -0.33040 -0.32114 Alpha occ. eigenvalues -- -0.27967 -0.26051 -0.25539 -0.25134 -0.23430 Alpha virt. eigenvalues -- 0.01767 0.02678 0.07276 0.08376 0.09981 Alpha virt. eigenvalues -- 0.10864 0.12097 0.12328 0.13050 0.14142 Alpha virt. eigenvalues -- 0.15082 0.15670 0.16151 0.16818 0.17391 Alpha virt. eigenvalues -- 0.19267 0.19935 0.20198 0.20783 0.21268 Alpha virt. eigenvalues -- 0.21975 0.22069 0.23185 0.24541 0.24941 Alpha virt. eigenvalues -- 0.26048 0.28281 0.28903 0.31486 0.32027 Alpha virt. eigenvalues -- 0.34442 0.36232 0.41756 0.43241 0.46247 Alpha virt. eigenvalues -- 0.50328 0.54241 0.55480 0.55719 0.63184 Alpha virt. eigenvalues -- 0.64444 0.66018 0.66505 0.67786 0.68754 Alpha virt. eigenvalues -- 0.70153 0.71645 0.72872 0.73175 0.74069 Alpha virt. eigenvalues -- 0.75400 0.75742 0.76903 0.77904 0.78506 Alpha virt. eigenvalues -- 0.81135 0.82574 0.83776 0.84231 0.86308 Alpha virt. eigenvalues -- 0.86859 0.88040 0.91601 0.92098 0.95023 Alpha virt. eigenvalues -- 0.95314 0.96567 0.98150 0.98377 0.99486 Alpha virt. eigenvalues -- 1.02127 1.02873 1.03645 1.04965 1.05746 Alpha virt. eigenvalues -- 1.07197 1.08422 1.10022 1.11650 1.11823 Alpha virt. eigenvalues -- 1.12666 1.13015 1.13585 1.15783 1.16939 Alpha virt. eigenvalues -- 1.18401 1.22561 1.24019 1.25260 1.28265 Alpha virt. eigenvalues -- 1.32326 1.37321 1.40220 1.45186 1.45679 Alpha virt. eigenvalues -- 1.46450 1.50795 1.52279 1.55662 1.59514 Alpha virt. eigenvalues -- 1.60070 1.61782 1.65066 1.66860 1.67247 Alpha virt. eigenvalues -- 1.67746 1.72473 1.80580 1.82281 1.90743 Alpha virt. eigenvalues -- 1.96852 1.98554 1.99149 2.00256 2.01222 Alpha virt. eigenvalues -- 2.02519 2.04913 2.06447 2.09517 2.10625 Alpha virt. eigenvalues -- 2.12809 2.16293 2.18043 2.19877 2.22145 Alpha virt. eigenvalues -- 2.22417 2.25979 2.26533 2.28700 2.29907 Alpha virt. eigenvalues -- 2.31933 2.33598 2.35499 2.36778 2.38413 Alpha virt. eigenvalues -- 2.40960 2.44234 2.45398 2.46892 2.48269 Alpha virt. eigenvalues -- 2.51462 2.53535 2.54353 2.55112 2.57463 Alpha virt. eigenvalues -- 2.58821 2.59827 2.61705 2.62476 2.64518 Alpha virt. eigenvalues -- 2.65664 2.67129 2.71198 2.73260 2.75906 Alpha virt. eigenvalues -- 2.77068 2.78732 2.83427 2.85635 2.86928 Alpha virt. eigenvalues -- 2.87670 2.88846 2.89759 2.91212 3.16506 Alpha virt. eigenvalues -- 3.25330 3.39460 3.49868 3.57914 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.626117 2 O -0.492216 3 O -0.470743 4 C -0.375030 5 C -0.298791 6 C -0.301602 7 C -0.295843 8 C -0.356299 9 S 0.206656 10 C -0.458882 11 C 0.010021 12 N -0.647840 13 C 0.890911 14 O -0.532363 15 N -0.630227 16 C 0.005442 17 H 0.191079 18 H 0.190131 19 H 0.180380 20 H 0.169456 21 H 0.157870 22 H 0.145382 23 H 0.176375 24 H 0.183486 25 H 0.186076 26 H 0.182870 27 H 0.191346 28 H 0.191886 29 H 0.253231 30 H 0.253073 31 H 0.185772 32 H 0.282276 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.626117 2 O -0.492216 3 O -0.188466 4 C 0.006180 5 C 0.051045 6 C 0.001650 7 C 0.064018 8 C -0.170223 9 S 0.206656 10 C -0.084666 11 C 0.201906 12 N -0.394609 13 C 0.890911 14 O -0.532363 15 N -0.377154 16 C 0.191214 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 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6660.5849 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2400 Y= -1.7074 Z= 2.8492 Tot= 3.3303 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H16N2O3S1\MILO\10-Jan-2007\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\biotin_3420\\0,1\ C,0,-2.1896100248,4.6067912781,1.158211716\O,0,-2.4488416939,5.3285912 146,2.0947942758\O,0,-1.8724543252,5.094150356,-0.0702834374\C,0,-2.15 82371682,3.0942711163,1.1829737071\C,0,-0.7522113207,2.522052309,0.918 6455172\C,0,-0.7239372776,0.9892793124,0.9782041699\C,0,0.6771874731,0 .4172764518,0.7081246681\C,0,0.7552892565,-1.1073957096,0.8329107534\S ,0,2.4889104097,-1.7123391747,0.6425687139\C,0,1.8687717459,-3.4264082 637,0.453465497\C,0,0.5267100152,-3.3593558729,-0.3194506277\N,0,0.632 6115339,-3.5340526737,-1.7538394179\C,0,0.3986254688,-2.381105725,-2.4 831233326\O,0,0.4723528435,-2.2501852854,-3.6904595415\N,0,0.044590272 1,-1.4058320803,-1.5598323914\C,0,-0.071976395,-1.9077829763,-0.203376 0041\H,0,-2.8534628221,2.7227840648,0.4189956358\H,0,-2.529256417,2.78 07180499,2.1627107148\H,0,-0.4021796438,2.8637365805,-0.0626273521\H,0 ,-0.0513592873,2.9274608066,1.66064926\H,0,-1.0736649242,0.6564009286, 1.9660709508\H,0,-1.4454056608,0.5895971804,0.2501172313\H,0,1.3835152 092,0.8612134152,1.4214059424\H,0,1.0192591131,0.7091758241,-0.2921192 67\H,0,0.4096313562,-1.4042647043,1.8331470523\H,0,1.7117267699,-3.876 8462079,1.4401546167\H,0,2.6127254455,-4.0248264276,-0.0793319261\H,0, -0.1605839142,-4.1019904268,0.1054947165\H,0,1.1556235829,-4.284436311 9,-2.1800674029\H,0,-0.5075879359,-0.6294315892,-1.8923015431\H,0,-1.1 215040253,-1.9450817734,0.120443103\H,0,-1.9025812789,6.0662288616,0.0 099347491\\Version=IA64L-G03RevC.02\State=1-A\HF=-1117.3872272\RMSD=6. 105e-09\Dipole=-0.5780514,-0.6401213,0.9863193\PG=C01 [X(C10H16N2O3S1) ]\\@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 2 minutes 6.2 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 02:53:05 2007.