Entering Gaussian System, Link 0=g09 Input=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/DTT_torsion/DTT_aligned_anti_3.com Output=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/DTT_torsion/DTT_aligned_anti_3.log Initial command: /opt/Gaussian/g09/l1.exe "/tmp/Gau-32763.inp" -scrdir="/tmp/" Entering Link 1 = /opt/Gaussian/g09/l1.exe PID= 32764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 31-Jan-2016 ****************************************** --------------------- #n B3LYP/6-31G(d) Opt --------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- DTT monomer aligned, anti conformation -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 6.14722 -0.9263 -0.15623 C 6.02965 0.39739 0.16591 S 4.59476 -1.67627 -0.35784 C 3.75951 -0.17138 0.00008 C 4.67616 0.8279 0.25515 H 6.88008 1.04878 0.33516 C 2.31446 -0.10171 0.00004 C 1.50677 1.01777 -0.00001 C 0.13086 0.6835 -0.00003 S -1.35683 1.59592 -0.00004 C -2.31446 0.10171 0.00004 C -1.50677 -1.01777 -0.00001 C -3.75951 0.17138 0.00008 C -0.13086 -0.6835 -0.00003 H 1.89607 2.02958 0.00001 H 4.38707 1.84452 0.5002 S 1.35683 -1.59592 -0.00004 C -4.5743 1.28492 0.00038 C -5.96344 0.97587 0.00034 C -6.20968 -0.36917 -0.00001 S -4.73773 -1.28928 -0.00032 H -4.18734 2.29854 0.00065 H -6.74628 1.72643 0.00056 H -1.89607 -2.02958 0. H 7.04749 -1.51096 -0.2885 H -7.16278 -0.88044 -0.00012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3674 estimate D2E/DX2 ! ! R2 R(1,3) 1.7359 estimate D2E/DX2 ! ! R3 R(1,25) 1.0816 estimate D2E/DX2 ! ! R4 R(2,5) 1.4231 estimate D2E/DX2 ! ! R5 R(2,6) 1.0845 estimate D2E/DX2 ! ! R6 R(3,4) 1.758 estimate D2E/DX2 ! ! R7 R(4,5) 1.3798 estimate D2E/DX2 ! ! R8 R(4,7) 1.4467 estimate D2E/DX2 ! ! R9 R(5,16) 1.085 estimate D2E/DX2 ! ! R10 R(7,8) 1.3804 estimate D2E/DX2 ! ! R11 R(7,17) 1.7747 estimate D2E/DX2 ! ! R12 R(8,9) 1.4159 estimate D2E/DX2 ! ! R13 R(8,15) 1.0841 estimate D2E/DX2 ! ! R14 R(9,10) 1.7452 estimate D2E/DX2 ! ! R15 R(9,14) 1.3918 estimate D2E/DX2 ! ! R16 R(10,11) 1.7747 estimate D2E/DX2 ! ! R17 R(11,12) 1.3804 estimate D2E/DX2 ! ! R18 R(11,13) 1.4467 estimate D2E/DX2 ! ! R19 R(12,14) 1.4159 estimate D2E/DX2 ! ! R20 R(12,24) 1.0841 estimate D2E/DX2 ! ! R21 R(13,18) 1.3798 estimate D2E/DX2 ! ! R22 R(13,21) 1.758 estimate D2E/DX2 ! ! R23 R(14,17) 1.7452 estimate D2E/DX2 ! ! R24 R(18,19) 1.4231 estimate D2E/DX2 ! ! R25 R(18,22) 1.085 estimate D2E/DX2 ! ! R26 R(19,20) 1.3674 estimate D2E/DX2 ! ! R27 R(19,23) 1.0845 estimate D2E/DX2 ! ! R28 R(20,21) 1.7359 estimate D2E/DX2 ! ! R29 R(20,26) 1.0816 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.635 estimate D2E/DX2 ! ! A2 A(2,1,25) 128.5849 estimate D2E/DX2 ! ! A3 A(3,1,25) 119.78 estimate D2E/DX2 ! ! A4 A(1,2,5) 112.9172 estimate D2E/DX2 ! ! A5 A(1,2,6) 123.4198 estimate D2E/DX2 ! ! A6 A(5,2,6) 123.663 estimate D2E/DX2 ! ! A7 A(1,3,4) 91.8013 estimate D2E/DX2 ! ! A8 A(3,4,5) 109.9959 estimate D2E/DX2 ! ! A9 A(3,4,7) 121.0504 estimate D2E/DX2 ! ! A10 A(5,4,7) 128.9537 estimate D2E/DX2 ! ! A11 A(2,5,4) 113.6505 estimate D2E/DX2 ! ! A12 A(2,5,16) 123.4381 estimate D2E/DX2 ! ! A13 A(4,5,16) 122.9113 estimate D2E/DX2 ! ! A14 A(4,7,8) 128.5701 estimate D2E/DX2 ! ! A15 A(4,7,17) 119.8952 estimate D2E/DX2 ! ! A16 A(8,7,17) 111.5346 estimate D2E/DX2 ! ! A17 A(7,8,9) 112.1547 estimate D2E/DX2 ! ! A18 A(7,8,15) 123.1459 estimate D2E/DX2 ! ! A19 A(9,8,15) 124.6994 estimate D2E/DX2 ! ! A20 A(8,9,10) 134.8235 estimate D2E/DX2 ! ! A21 A(8,9,14) 114.4935 estimate D2E/DX2 ! ! A22 A(10,9,14) 110.683 estimate D2E/DX2 ! ! A23 A(9,10,11) 91.1342 estimate D2E/DX2 ! ! A24 A(10,11,12) 111.5346 estimate D2E/DX2 ! ! A25 A(10,11,13) 119.8952 estimate D2E/DX2 ! ! A26 A(12,11,13) 128.5701 estimate D2E/DX2 ! ! A27 A(11,12,14) 112.1547 estimate D2E/DX2 ! ! A28 A(11,12,24) 123.1459 estimate D2E/DX2 ! ! A29 A(14,12,24) 124.6994 estimate D2E/DX2 ! ! A30 A(11,13,18) 128.9537 estimate D2E/DX2 ! ! A31 A(11,13,21) 121.0504 estimate D2E/DX2 ! ! A32 A(18,13,21) 109.9959 estimate D2E/DX2 ! ! A33 A(9,14,12) 114.4935 estimate D2E/DX2 ! ! A34 A(9,14,17) 110.683 estimate D2E/DX2 ! ! A35 A(12,14,17) 134.8235 estimate D2E/DX2 ! ! A36 A(7,17,14) 91.1342 estimate D2E/DX2 ! ! A37 A(13,18,19) 113.6505 estimate D2E/DX2 ! ! A38 A(13,18,22) 122.9114 estimate D2E/DX2 ! ! A39 A(19,18,22) 123.4381 estimate D2E/DX2 ! ! A40 A(18,19,20) 112.9172 estimate D2E/DX2 ! ! A41 A(18,19,23) 123.663 estimate D2E/DX2 ! ! A42 A(20,19,23) 123.4198 estimate D2E/DX2 ! ! A43 A(19,20,21) 111.635 estimate D2E/DX2 ! ! A44 A(19,20,26) 128.5849 estimate D2E/DX2 ! ! A45 A(21,20,26) 119.7801 estimate D2E/DX2 ! ! A46 A(13,21,20) 91.8013 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.0007 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.9992 estimate D2E/DX2 ! ! D3 D(25,1,2,5) -179.9999 estimate D2E/DX2 ! ! D4 D(25,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 0.0015 estimate D2E/DX2 ! ! D6 D(25,1,3,4) -179.9992 estimate D2E/DX2 ! ! D7 D(1,2,5,4) -0.0008 estimate D2E/DX2 ! ! D8 D(1,2,5,16) -179.9991 estimate D2E/DX2 ! ! D9 D(6,2,5,4) 179.9993 estimate D2E/DX2 ! ! D10 D(6,2,5,16) 0.001 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -0.0019 estimate D2E/DX2 ! ! D12 D(1,3,4,7) 179.9993 estimate D2E/DX2 ! ! D13 D(3,4,5,2) 0.0019 estimate D2E/DX2 ! ! D14 D(3,4,5,16) -179.9999 estimate D2E/DX2 ! ! D15 D(7,4,5,2) -179.9995 estimate D2E/DX2 ! ! D16 D(7,4,5,16) -0.0012 estimate D2E/DX2 ! ! D17 D(3,4,7,8) -166.25 estimate D2E/DX2 ! ! D18 D(3,4,7,17) 13.7471 estimate D2E/DX2 ! ! D19 D(5,4,7,8) 13.7515 estimate D2E/DX2 ! ! D20 D(5,4,7,17) -166.2514 estimate D2E/DX2 ! ! D21 D(4,7,8,9) -179.9994 estimate D2E/DX2 ! ! D22 D(4,7,8,15) -0.0017 estimate D2E/DX2 ! ! D23 D(17,7,8,9) 0.0033 estimate D2E/DX2 ! ! D24 D(17,7,8,15) -179.999 estimate D2E/DX2 ! ! D25 D(4,7,17,14) 179.9991 estimate D2E/DX2 ! ! D26 D(8,7,17,14) -0.0033 estimate D2E/DX2 ! ! D27 D(7,8,9,10) 179.9978 estimate D2E/DX2 ! ! D28 D(7,8,9,14) -0.0014 estimate D2E/DX2 ! ! D29 D(15,8,9,10) 0.0 estimate D2E/DX2 ! ! D30 D(15,8,9,14) -179.9991 estimate D2E/DX2 ! ! D31 D(8,9,10,11) -179.9966 estimate D2E/DX2 ! ! D32 D(14,9,10,11) 0.0025 estimate D2E/DX2 ! ! D33 D(8,9,14,12) 179.9982 estimate D2E/DX2 ! ! D34 D(8,9,14,17) -0.0012 estimate D2E/DX2 ! ! D35 D(10,9,14,12) -0.0011 estimate D2E/DX2 ! ! D36 D(10,9,14,17) 179.9995 estimate D2E/DX2 ! ! D37 D(9,10,11,12) -0.0034 estimate D2E/DX2 ! ! D38 D(9,10,11,13) 179.9991 estimate D2E/DX2 ! ! D39 D(10,11,12,14) 0.0034 estimate D2E/DX2 ! ! D40 D(10,11,12,24) -179.999 estimate D2E/DX2 ! ! D41 D(13,11,12,14) -179.9994 estimate D2E/DX2 ! ! D42 D(13,11,12,24) -0.0017 estimate D2E/DX2 ! ! D43 D(10,11,13,18) -0.0162 estimate D2E/DX2 ! ! D44 D(10,11,13,21) 179.9821 estimate D2E/DX2 ! ! D45 D(12,11,13,18) 179.9868 estimate D2E/DX2 ! ! D46 D(12,11,13,21) -0.0149 estimate D2E/DX2 ! ! D47 D(11,12,14,9) -0.0015 estimate D2E/DX2 ! ! D48 D(11,12,14,17) 179.9977 estimate D2E/DX2 ! ! D49 D(24,12,14,9) -179.9991 estimate D2E/DX2 ! ! D50 D(24,12,14,17) 0.0001 estimate D2E/DX2 ! ! D51 D(11,13,18,19) -179.9994 estimate D2E/DX2 ! ! D52 D(11,13,18,22) -0.0013 estimate D2E/DX2 ! ! D53 D(21,13,18,19) 0.0021 estimate D2E/DX2 ! ! D54 D(21,13,18,22) -179.9998 estimate D2E/DX2 ! ! D55 D(11,13,21,20) 179.9993 estimate D2E/DX2 ! ! D56 D(18,13,21,20) -0.0021 estimate D2E/DX2 ! ! D57 D(9,14,17,7) 0.0025 estimate D2E/DX2 ! ! D58 D(12,14,17,7) -179.9967 estimate D2E/DX2 ! ! D59 D(13,18,19,20) -0.001 estimate D2E/DX2 ! ! D60 D(13,18,19,23) 179.9993 estimate D2E/DX2 ! ! D61 D(22,18,19,20) -179.9991 estimate D2E/DX2 ! ! D62 D(22,18,19,23) 0.0012 estimate D2E/DX2 ! ! D63 D(18,19,20,21) -0.0006 estimate D2E/DX2 ! ! D64 D(18,19,20,26) -179.9999 estimate D2E/DX2 ! ! D65 D(23,19,20,21) 179.9991 estimate D2E/DX2 ! ! D66 D(23,19,20,26) -0.0001 estimate D2E/DX2 ! ! D67 D(19,20,21,13) 0.0015 estimate D2E/DX2 ! ! D68 D(26,20,21,13) -179.9991 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 153 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.147225 -0.926302 -0.156232 2 6 0 6.029647 0.397387 0.165908 3 16 0 4.594757 -1.676270 -0.357839 4 6 0 3.759507 -0.171380 0.000079 5 6 0 4.676160 0.827896 0.255153 6 1 0 6.880075 1.048776 0.335155 7 6 0 2.314456 -0.101708 0.000035 8 6 0 1.506774 1.017767 -0.000011 9 6 0 0.130859 0.683498 -0.000032 10 16 0 -1.356826 1.595917 -0.000039 11 6 0 -2.314456 0.101708 0.000035 12 6 0 -1.506774 -1.017767 -0.000014 13 6 0 -3.759507 0.171380 0.000079 14 6 0 -0.130859 -0.683498 -0.000033 15 1 0 1.896070 2.029579 0.000007 16 1 0 4.387074 1.844522 0.500203 17 16 0 1.356826 -1.595917 -0.000041 18 6 0 -4.574300 1.284924 0.000376 19 6 0 -5.963442 0.975868 0.000337 20 6 0 -6.209680 -0.369166 -0.000011 21 16 0 -4.737728 -1.289279 -0.000317 22 1 0 -4.187336 2.298535 0.000647 23 1 0 -6.746281 1.726430 0.000555 24 1 0 -1.896070 -2.029579 0.000002 25 1 0 7.047488 -1.510962 -0.288503 26 1 0 -7.162779 -0.880439 -0.000119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367388 0.000000 3 S 1.735872 2.575514 0.000000 4 C 2.509091 2.346174 1.757965 0.000000 5 C 2.326043 1.423106 2.579386 1.379807 0.000000 6 H 2.163207 1.084518 3.623368 3.367344 2.216400 7 C 3.923581 3.752234 2.794117 1.446730 2.550862 8 C 5.033646 4.568236 4.113577 2.547327 3.185305 9 C 6.229969 5.908054 5.061908 3.727989 4.554748 10 S 7.918129 7.484918 6.801218 5.412966 6.087027 11 C 8.525331 8.350988 7.143284 6.080099 7.032862 12 C 7.656139 7.669931 6.147386 5.333862 6.457574 13 C 9.968584 9.793167 8.563623 7.526822 8.465020 14 C 6.284719 6.256811 4.842011 3.923928 5.045480 15 H 5.180151 4.447250 4.598291 2.883855 3.039415 16 H 3.347612 2.214498 3.629785 2.169752 1.084965 17 S 4.839494 5.082918 3.258631 2.793239 4.118006 18 C 10.948294 10.642313 9.642022 8.460092 9.265247 19 C 12.260139 12.008174 10.892093 9.790399 10.643682 20 C 12.370445 12.264431 10.889097 9.971149 10.954432 21 S 10.892119 10.899947 9.347345 8.570455 9.652408 22 H 10.827157 10.393672 9.646385 8.321826 8.988277 23 H 13.164500 12.845935 11.845926 10.675826 11.460556 24 H 8.120112 8.290638 6.510278 5.953021 7.171086 25 H 1.081572 2.210042 2.459273 3.562104 3.374762 26 H 13.310998 13.255207 11.789867 10.945277 11.964282 6 7 8 9 10 6 H 0.000000 7 C 4.720254 0.000000 8 C 5.383834 1.380425 0.000000 9 C 6.767400 2.320484 1.415937 0.000000 10 S 8.261856 4.044780 2.921380 1.745198 0.000000 11 C 9.249251 4.633379 3.929499 2.513572 1.774744 12 C 8.644199 3.929499 3.636601 2.361386 2.617982 13 C 10.680955 6.080099 5.333862 3.923928 2.793239 14 C 7.229545 2.513572 2.361386 1.391824 2.588190 15 H 5.090639 2.171965 1.084119 2.219888 3.281676 16 H 2.622119 2.886819 3.038069 4.439998 5.770999 17 S 6.132947 1.774744 2.617982 2.588190 4.189476 18 C 11.461699 7.026927 6.086940 4.743441 3.232469 19 C 12.848088 8.347740 7.470334 6.101310 4.648158 20 C 13.170596 8.528331 7.840105 6.427327 5.235623 21 S 11.855480 7.151477 6.657046 5.253093 4.444643 22 H 11.142773 6.930690 5.836374 4.610331 2.916412 23 H 13.647299 9.243324 8.283424 6.955772 5.391035 24 H 9.306413 4.630898 4.567895 3.386625 3.665379 25 H 2.639931 4.946802 6.097312 7.262137 8.964843 26 H 14.178718 9.509175 8.874927 7.459427 6.312007 11 12 13 14 15 11 C 0.000000 12 C 1.380425 0.000000 13 C 1.446730 2.547327 0.000000 14 C 2.320484 1.415937 3.727989 0.000000 15 H 4.630898 4.567895 5.953021 3.386625 0.000000 16 H 6.942483 6.571176 8.331645 5.201235 2.547458 17 S 4.044780 2.921380 5.412966 1.745198 3.665379 18 C 2.550862 3.835636 1.379807 4.859923 6.513079 19 C 3.752233 4.882261 2.346174 6.064035 7.929832 20 C 3.923582 4.747421 2.509091 6.086943 8.453234 21 S 2.794117 3.242342 1.757965 4.646527 7.417688 22 H 2.886820 4.264185 2.169753 5.034633 6.089349 23 H 4.720254 5.914647 3.367343 7.040707 8.647666 24 H 2.171965 1.084119 2.883855 2.219888 5.554916 25 H 9.504208 8.573323 10.940964 7.231638 6.257458 26 H 4.946802 5.657672 3.562104 7.034677 9.514775 16 17 18 19 20 16 H 0.000000 17 S 4.611862 0.000000 18 C 8.992730 6.593747 0.000000 19 C 10.398923 7.758892 1.423106 0.000000 20 C 10.837058 7.665307 2.326044 1.367388 0.000000 21 S 9.660913 6.102263 2.579386 2.575513 1.735872 22 H 8.600941 6.775285 1.084965 2.214498 3.347612 23 H 11.145187 8.757758 2.216400 1.084518 2.163207 24 H 7.398430 3.281676 4.261320 5.057294 4.622143 25 H 4.354209 5.698602 11.956856 13.249606 13.309374 26 H 11.877493 8.549595 3.374762 2.210042 1.081572 21 22 23 24 25 21 S 0.000000 22 H 3.629785 0.000000 23 H 3.623367 2.622118 0.000000 24 H 2.936505 4.897190 6.134505 0.000000 25 H 11.790823 11.866640 14.171533 8.963227 0.000000 26 H 2.459273 4.354209 2.639931 5.390617 14.227172 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.191845 -0.341335 -0.068807 2 6 0 5.986806 0.988586 0.174132 3 16 0 4.692482 -1.200912 -0.230954 4 6 0 3.759337 0.265094 0.034576 5 6 0 4.607758 1.334949 0.233221 6 1 0 6.792201 1.702552 0.307442 7 6 0 2.312839 0.240821 0.025552 8 6 0 1.434640 1.303642 -0.043380 9 6 0 0.083192 0.881461 -0.028272 10 16 0 -1.460219 1.693941 -0.087215 11 6 0 -2.319433 0.143389 -0.002043 12 6 0 -1.441233 -0.919438 0.066794 13 6 0 -3.765932 0.119121 -0.010979 14 6 0 -0.089785 -0.497258 0.051646 15 1 0 1.757839 2.336811 -0.101859 16 1 0 4.251936 2.343337 0.416778 17 16 0 1.453626 -1.309740 0.110574 18 6 0 -4.650847 1.175593 -0.079242 19 6 0 -6.017121 0.777670 -0.065687 20 6 0 -6.176064 -0.578189 0.012639 21 16 0 -4.647855 -1.399372 0.071671 22 1 0 -4.330092 2.210418 -0.137582 23 1 0 -6.846732 1.474619 -0.112467 24 1 0 -1.764433 -1.952604 0.125306 25 1 0 7.128878 -0.873167 -0.163260 26 1 0 -7.094168 -1.149292 0.039545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842319 0.1101348 0.1016071 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1605.6564402880 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.32D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03007035 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.91345 -88.91317 -88.91164 -88.91148 -10.23847 Alpha occ. eigenvalues -- -10.23838 -10.23337 -10.23319 -10.22602 -10.22536 Alpha occ. eigenvalues -- -10.21963 -10.21911 -10.20790 -10.20751 -10.19881 Alpha occ. eigenvalues -- -10.19876 -10.19833 -10.19818 -7.97403 -7.97380 Alpha occ. eigenvalues -- -7.97283 -7.97270 -5.93849 -5.93823 -5.93700 Alpha occ. eigenvalues -- -5.93683 -5.93493 -5.93468 -5.93328 -5.93313 Alpha occ. eigenvalues -- -5.93018 -5.93000 -5.92963 -5.92955 -0.91277 Alpha occ. eigenvalues -- -0.88905 -0.88088 -0.84394 -0.76927 -0.76804 Alpha occ. eigenvalues -- -0.74051 -0.73792 -0.73474 -0.70829 -0.68447 Alpha occ. eigenvalues -- -0.62174 -0.58404 -0.57257 -0.56307 -0.54342 Alpha occ. eigenvalues -- -0.53066 -0.52558 -0.51524 -0.50011 -0.47019 Alpha occ. eigenvalues -- -0.43234 -0.42884 -0.41965 -0.40586 -0.40335 Alpha occ. eigenvalues -- -0.39828 -0.39516 -0.39429 -0.39028 -0.38028 Alpha occ. eigenvalues -- -0.37318 -0.36506 -0.35038 -0.34249 -0.33860 Alpha occ. eigenvalues -- -0.33251 -0.28898 -0.27772 -0.25688 -0.25570 Alpha occ. eigenvalues -- -0.23351 -0.23231 -0.18652 Alpha virt. eigenvalues -- -0.06583 -0.02723 -0.00655 0.01506 0.01875 Alpha virt. eigenvalues -- 0.02251 0.03942 0.05466 0.05755 0.06506 Alpha virt. eigenvalues -- 0.08132 0.09106 0.09422 0.10162 0.10526 Alpha virt. eigenvalues -- 0.11770 0.12481 0.13406 0.15870 0.16584 Alpha virt. eigenvalues -- 0.17531 0.18587 0.19568 0.20090 0.20561 Alpha virt. eigenvalues -- 0.22487 0.24395 0.24861 0.26519 0.27428 Alpha virt. eigenvalues -- 0.29489 0.30032 0.30997 0.31892 0.32453 Alpha virt. eigenvalues -- 0.33913 0.35057 0.35998 0.36228 0.36312 Alpha virt. eigenvalues -- 0.38336 0.39252 0.40044 0.40986 0.41905 Alpha virt. eigenvalues -- 0.43449 0.44079 0.44604 0.46305 0.47111 Alpha virt. eigenvalues -- 0.47758 0.48869 0.50603 0.52371 0.53177 Alpha virt. eigenvalues -- 0.54120 0.54617 0.55435 0.56289 0.56432 Alpha virt. eigenvalues -- 0.57344 0.58843 0.59011 0.60186 0.60504 Alpha virt. eigenvalues -- 0.60563 0.60950 0.62007 0.63288 0.64631 Alpha virt. eigenvalues -- 0.65093 0.65525 0.67043 0.67679 0.68192 Alpha virt. eigenvalues -- 0.72531 0.72960 0.76508 0.77430 0.77689 Alpha virt. eigenvalues -- 0.78396 0.79061 0.79898 0.80197 0.81022 Alpha virt. eigenvalues -- 0.81373 0.82426 0.82696 0.83528 0.83591 Alpha virt. eigenvalues -- 0.84058 0.84555 0.86051 0.87200 0.88436 Alpha virt. eigenvalues -- 0.88940 0.89544 0.90474 0.91176 0.91936 Alpha virt. eigenvalues -- 0.92412 0.93639 0.94716 0.95066 0.95129 Alpha virt. eigenvalues -- 0.98450 1.00031 1.00850 1.01450 1.02145 Alpha virt. eigenvalues -- 1.02329 1.03082 1.03173 1.04703 1.05862 Alpha virt. eigenvalues -- 1.08415 1.09601 1.09924 1.12805 1.14961 Alpha virt. eigenvalues -- 1.16039 1.18287 1.20813 1.22820 1.25192 Alpha virt. eigenvalues -- 1.27080 1.29489 1.30542 1.32608 1.35180 Alpha virt. eigenvalues -- 1.35385 1.38688 1.39201 1.39432 1.43201 Alpha virt. eigenvalues -- 1.44130 1.45121 1.45200 1.46682 1.48288 Alpha virt. eigenvalues -- 1.49151 1.52907 1.55735 1.58504 1.59558 Alpha virt. eigenvalues -- 1.61096 1.63981 1.65153 1.71157 1.75376 Alpha virt. eigenvalues -- 1.77030 1.78693 1.79484 1.83758 1.85269 Alpha virt. eigenvalues -- 1.85882 1.88611 1.90930 1.92564 1.93769 Alpha virt. eigenvalues -- 1.96095 1.96500 1.97747 2.02901 2.04528 Alpha virt. eigenvalues -- 2.08653 2.12083 2.14340 2.15067 2.15994 Alpha virt. eigenvalues -- 2.16453 2.17702 2.21382 2.22525 2.22957 Alpha virt. eigenvalues -- 2.24055 2.25214 2.25493 2.25746 2.29694 Alpha virt. eigenvalues -- 2.31385 2.34456 2.37652 2.37854 2.39190 Alpha virt. eigenvalues -- 2.41340 2.46503 2.48648 2.49020 2.51726 Alpha virt. eigenvalues -- 2.54545 2.59400 2.62389 2.63148 2.65891 Alpha virt. eigenvalues -- 2.75029 2.80222 2.85737 2.88509 2.89543 Alpha virt. eigenvalues -- 2.95069 2.97264 3.02928 3.05485 3.10752 Alpha virt. eigenvalues -- 3.17410 3.90887 3.94311 3.95389 3.99067 Alpha virt. eigenvalues -- 4.06787 4.07671 4.10726 4.10890 4.12546 Alpha virt. eigenvalues -- 4.14499 4.16078 4.25229 4.31056 4.39763 Alpha virt. eigenvalues -- 4.41508 4.49568 4.55524 4.57442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.236747 0.584017 0.310616 -0.051889 -0.055704 -0.048721 2 C 0.584017 4.815356 -0.080842 -0.025554 0.508176 0.360664 3 S 0.310616 -0.080842 15.346156 0.316127 -0.093292 0.006776 4 C -0.051889 -0.025554 0.316127 5.125479 0.558666 0.004763 5 C -0.055704 0.508176 -0.093292 0.558666 4.907796 -0.036788 6 H -0.048721 0.360664 0.006776 0.004763 -0.036788 0.573520 7 C 0.004225 0.006737 -0.054719 0.372270 -0.037509 -0.000165 8 C -0.000017 0.000181 0.004343 -0.038194 -0.013543 0.000000 9 C 0.000000 -0.000005 -0.000094 0.006388 0.000286 0.000000 10 S 0.000000 0.000000 0.000002 -0.000075 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 12 C 0.000000 0.000000 0.000004 -0.000113 0.000001 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C -0.000001 0.000000 -0.000026 0.003241 -0.000002 0.000000 15 H 0.000003 0.000008 -0.000062 -0.006936 0.002870 0.000000 16 H 0.006337 -0.043725 0.007211 -0.048370 0.361165 -0.002283 17 S -0.000102 -0.000140 0.006086 -0.048447 0.004409 0.000002 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 25 H 0.357308 -0.022240 -0.034601 0.001981 0.004547 -0.003285 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.004225 -0.000017 0.000000 0.000000 0.000000 0.000000 2 C 0.006737 0.000181 -0.000005 0.000000 0.000000 0.000000 3 S -0.054719 0.004343 -0.000094 0.000002 0.000000 0.000004 4 C 0.372270 -0.038194 0.006388 -0.000075 0.000001 -0.000113 5 C -0.037509 -0.013543 0.000286 -0.000001 0.000000 0.000001 6 H -0.000165 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 5.127751 0.532631 -0.024751 0.004706 -0.000063 0.001622 8 C 0.532631 5.033986 0.437333 -0.050242 0.001672 0.012138 9 C -0.024751 0.437333 5.068688 0.295414 -0.032664 -0.047952 10 S 0.004706 -0.050242 0.295414 15.394661 0.311061 -0.094399 11 C -0.000063 0.001672 -0.032664 0.311061 5.134836 0.522049 12 C 0.001622 0.012138 -0.047952 -0.094399 0.522049 5.059989 13 C 0.000003 -0.000130 0.002905 -0.059393 0.357809 -0.025524 14 C -0.032431 -0.050993 0.532382 -0.078716 -0.026279 0.425384 15 H -0.043078 0.359561 -0.038757 -0.000541 0.000027 -0.000162 16 H -0.008818 0.003150 0.000054 -0.000001 0.000000 0.000000 17 S 0.302460 -0.094996 -0.079067 0.008835 0.004450 -0.048448 18 C 0.000000 0.000002 0.000120 -0.002086 -0.024137 0.005796 19 C 0.000000 0.000000 -0.000003 0.000123 0.007030 -0.000236 20 C 0.000000 0.000000 0.000001 -0.000018 0.003987 0.000075 21 S 0.000000 0.000001 0.000001 0.003465 -0.065133 -0.002866 22 H 0.000000 0.000000 0.000004 0.006164 -0.009303 0.000022 23 H 0.000000 0.000000 0.000000 0.000004 -0.000128 0.000000 24 H 0.000024 -0.000162 0.004836 0.005595 -0.044905 0.361132 25 H -0.000078 0.000001 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000002 -0.000110 0.000002 13 14 15 16 17 18 1 C 0.000000 -0.000001 0.000003 0.006337 -0.000102 0.000000 2 C 0.000000 0.000000 0.000008 -0.043725 -0.000140 0.000000 3 S 0.000000 -0.000026 -0.000062 0.007211 0.006086 0.000000 4 C 0.000000 0.003241 -0.006936 -0.048370 -0.048447 0.000000 5 C 0.000000 -0.000002 0.002870 0.361165 0.004409 0.000000 6 H 0.000000 0.000000 0.000000 -0.002283 0.000002 0.000000 7 C 0.000003 -0.032431 -0.043078 -0.008818 0.302460 0.000000 8 C -0.000130 -0.050993 0.359561 0.003150 -0.094996 0.000002 9 C 0.002905 0.532382 -0.038757 0.000054 -0.079067 0.000120 10 S -0.059393 -0.078716 -0.000541 -0.000001 0.008835 -0.002086 11 C 0.357809 -0.026279 0.000027 0.000000 0.004450 -0.024137 12 C -0.025524 0.425384 -0.000162 0.000000 -0.048448 0.005796 13 C 5.126181 0.007427 0.000001 0.000000 -0.000074 0.546840 14 C 0.007427 5.079868 0.004798 0.000000 0.290974 -0.000235 15 H 0.000001 0.004798 0.560922 0.001855 0.005933 0.000000 16 H 0.000000 0.000000 0.001855 0.582942 -0.000065 0.000000 17 S -0.000074 0.290974 0.005933 -0.000065 15.390813 0.000000 18 C 0.546840 -0.000235 0.000000 0.000000 0.000000 4.935360 19 C -0.026809 0.000002 0.000000 0.000000 0.000000 0.497016 20 C -0.052199 -0.000003 0.000000 0.000000 0.000000 -0.051384 21 S 0.325023 0.000364 0.000000 0.000000 -0.000001 -0.093590 22 H -0.049304 0.000013 0.000000 0.000000 0.000000 0.362577 23 H 0.004810 0.000000 0.000000 0.000000 0.000000 -0.036865 24 H -0.007736 -0.037246 0.000001 0.000000 -0.000428 0.000052 25 H 0.000000 0.000000 0.000000 -0.000111 0.000006 0.000000 26 H 0.001898 0.000000 0.000000 0.000000 0.000000 0.004755 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000024 8 C 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000162 9 C -0.000003 0.000001 0.000001 0.000004 0.000000 0.004836 10 S 0.000123 -0.000018 0.003465 0.006164 0.000004 0.005595 11 C 0.007030 0.003987 -0.065133 -0.009303 -0.000128 -0.044905 12 C -0.000236 0.000075 -0.002866 0.000022 0.000000 0.361132 13 C -0.026809 -0.052199 0.325023 -0.049304 0.004810 -0.007736 14 C 0.000002 -0.000003 0.000364 0.000013 0.000000 -0.037246 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000428 18 C 0.497016 -0.051384 -0.093590 0.362577 -0.036865 0.000052 19 C 4.818785 0.584004 -0.080673 -0.041695 0.361539 0.000007 20 C 0.584004 5.229344 0.314756 0.006263 -0.049067 -0.000009 21 S -0.080673 0.314756 15.349987 0.006825 0.006890 0.005941 22 H -0.041695 0.006263 0.006825 0.566457 -0.002337 -0.000008 23 H 0.361539 -0.049067 0.006890 -0.002337 0.572535 0.000000 24 H 0.000007 -0.000009 0.005941 -0.000008 0.000000 0.546970 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.022089 0.356966 -0.035509 -0.000108 -0.003277 0.000000 25 26 1 C 0.357308 0.000000 2 C -0.022240 0.000000 3 S -0.034601 0.000000 4 C 0.001981 0.000000 5 C 0.004547 0.000000 6 H -0.003285 0.000000 7 C -0.000078 0.000000 8 C 0.000001 0.000000 9 C 0.000000 0.000000 10 S 0.000000 0.000002 11 C 0.000000 -0.000110 12 C 0.000000 0.000002 13 C 0.000000 0.001898 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000111 0.000000 17 S 0.000006 0.000000 18 C 0.000000 0.004755 19 C 0.000000 -0.022089 20 C 0.000000 0.356966 21 S 0.000000 -0.035509 22 H 0.000000 -0.000108 23 H 0.000000 -0.003277 24 H 0.000000 0.000000 25 H 0.520900 0.000000 26 H 0.000000 0.521680 Mulliken charges: 1 1 C -0.342819 2 C -0.102633 3 S 0.266314 4 C -0.169340 5 C -0.111077 6 H 0.145518 7 C -0.150816 8 C -0.136722 9 C -0.125120 10 S 0.255438 11 C -0.140199 12 C -0.168514 13 C -0.151728 14 C -0.118522 15 H 0.153557 16 H 0.140659 17 S 0.257801 18 C -0.144220 19 C -0.097000 20 C -0.342716 21 S 0.264518 22 H 0.154430 23 H 0.145897 24 H 0.165935 25 H 0.175571 26 H 0.175790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.167248 2 C 0.042885 3 S 0.266314 4 C -0.169340 5 C 0.029582 7 C -0.150816 8 C 0.016834 9 C -0.125120 10 S 0.255438 11 C -0.140199 12 C -0.002579 13 C -0.151728 14 C -0.118522 17 S 0.257801 18 C 0.010210 19 C 0.048896 20 C -0.166926 21 S 0.264518 Electronic spatial extent (au): = 9628.6242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0102 Y= 1.1065 Z= 0.0670 Tot= 1.1086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.6111 YY= -121.9216 ZZ= -138.0493 XY= 3.3963 XZ= 0.4788 YZ= 0.2727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.9162 YY= -1.3943 ZZ= -17.5219 XY= 3.3963 XZ= 0.4788 YZ= 0.2727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2684 YYY= 8.0653 ZZZ= -0.4291 XYY= 0.9333 XXY= 9.8885 XXZ= 0.1035 XZZ= 0.9710 YZZ= -2.3124 YYZ= 0.7603 XYZ= 6.8324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9921.6572 YYYY= -1089.8489 ZZZZ= -170.2449 XXXY= 9.5261 XXXZ= 5.2958 YYYX= 25.0377 YYYZ= 0.7970 ZZZX= -3.9163 ZZZY= 0.1094 XXYY= -2008.6031 XXZZ= -2202.2154 YYZZ= -231.4318 XXYZ= 19.5901 YYXZ= 5.6740 ZZXY= -2.4192 N-N= 1.605656440288D+03 E-N=-8.241581291673D+03 KE= 2.120542677603D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244775 -0.001346075 0.000315938 2 6 -0.000809129 0.000513867 -0.000734596 3 16 0.002107628 0.001187358 -0.000494186 4 6 0.001351763 -0.000976249 0.000317066 5 6 -0.000223657 0.001515646 -0.000367303 6 1 0.000018020 0.000073207 0.000011790 7 6 -0.001586303 -0.001784727 -0.000624601 8 6 0.001165174 0.001286202 0.000691374 9 6 0.000559143 0.000077119 0.000746962 10 16 0.000080956 0.000158567 0.000062083 11 6 0.000026212 -0.000405937 0.000017009 12 6 -0.000339488 0.000257971 -0.000187322 13 6 -0.000017133 0.000128562 0.000012629 14 6 0.000035684 -0.000972789 -0.000675240 15 1 0.000097882 -0.000344067 -0.000770758 16 1 -0.000148047 -0.000480004 0.000690927 17 16 -0.002117564 0.001184365 0.000774546 18 6 -0.000016454 -0.000061943 0.000010079 19 6 0.000019969 0.000068418 -0.000010370 20 6 0.000137656 -0.000109583 -0.000009383 21 16 -0.000126618 -0.000031645 -0.000010666 22 1 -0.000012068 0.000002172 -0.000005964 23 1 0.000012479 0.000023121 -0.000000325 24 1 0.000011188 0.000001228 -0.000006369 25 1 0.000027148 0.000009244 0.000239892 26 1 -0.000009665 0.000025969 0.000006789 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117564 RMS 0.000672235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005142405 RMS 0.000806738 Search for a local minimum. Step number 1 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01407 0.01471 0.01471 0.01497 0.01572 Eigenvalues --- 0.01572 0.01694 0.01696 0.01717 0.01717 Eigenvalues --- 0.01756 0.01901 0.01997 0.01997 0.02006 Eigenvalues --- 0.02104 0.02104 0.02121 0.02131 0.02131 Eigenvalues --- 0.02144 0.02270 0.02270 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22128 0.22128 0.23610 0.23685 Eigenvalues --- 0.23779 0.23779 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.27809 0.27984 Eigenvalues --- 0.29191 0.29191 0.30342 0.30402 0.31163 Eigenvalues --- 0.31163 0.35401 0.35401 0.35454 0.35454 Eigenvalues --- 0.35501 0.35501 0.35805 0.35805 0.38677 Eigenvalues --- 0.38677 0.40758 0.40758 0.41072 0.41760 Eigenvalues --- 0.42676 0.46466 0.46466 0.47243 0.48083 Eigenvalues --- 0.50175 0.50175 RFO step: Lambda=-5.09206161D-04 EMin= 1.40674557D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03108743 RMS(Int)= 0.00031128 Iteration 2 RMS(Cart)= 0.00051909 RMS(Int)= 0.00003493 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58399 0.00056 0.00000 0.00109 0.00108 2.58507 R2 3.28032 -0.00080 0.00000 -0.00249 -0.00251 3.27782 R3 2.04387 -0.00001 0.00000 -0.00004 -0.00004 2.04384 R4 2.68928 -0.00037 0.00000 -0.00089 -0.00088 2.68840 R5 2.04944 0.00006 0.00000 0.00017 0.00017 2.04962 R6 3.32207 0.00037 0.00000 0.00123 0.00124 3.32331 R7 2.60746 0.00019 0.00000 0.00037 0.00039 2.60784 R8 2.73392 0.00205 0.00000 0.00530 0.00530 2.73922 R9 2.05029 -0.00025 0.00000 -0.00071 -0.00071 2.04957 R10 2.60863 -0.00017 0.00000 -0.00038 -0.00036 2.60827 R11 3.35378 0.00053 0.00000 0.00182 0.00182 3.35560 R12 2.67573 0.00000 0.00000 0.00001 0.00002 2.67575 R13 2.04869 -0.00029 0.00000 -0.00080 -0.00080 2.04789 R14 3.29795 0.00002 0.00000 0.00010 0.00011 3.29805 R15 2.63017 0.00034 0.00000 0.00081 0.00080 2.63097 R16 3.35378 0.00022 0.00000 0.00071 0.00071 3.35449 R17 2.60863 -0.00024 0.00000 -0.00052 -0.00052 2.60810 R18 2.73392 0.00001 0.00000 0.00004 0.00004 2.73396 R19 2.67573 0.00017 0.00000 0.00041 0.00041 2.67615 R20 2.04869 0.00000 0.00000 -0.00001 -0.00001 2.04868 R21 2.60746 -0.00005 0.00000 -0.00011 -0.00011 2.60735 R22 3.32207 0.00008 0.00000 0.00025 0.00025 3.32233 R23 3.29795 -0.00060 0.00000 -0.00193 -0.00194 3.29600 R24 2.68928 -0.00008 0.00000 -0.00018 -0.00018 2.68910 R25 2.05029 0.00000 0.00000 -0.00001 -0.00001 2.05027 R26 2.58399 0.00005 0.00000 0.00010 0.00010 2.58409 R27 2.04944 0.00001 0.00000 0.00002 0.00002 2.04946 R28 3.28032 -0.00009 0.00000 -0.00028 -0.00028 3.28004 R29 2.04387 0.00000 0.00000 -0.00001 -0.00001 2.04387 A1 1.94840 -0.00035 0.00000 -0.00153 -0.00160 1.94680 A2 2.24423 0.00010 0.00000 0.00029 0.00031 2.24454 A3 2.09056 0.00025 0.00000 0.00124 0.00126 2.09181 A4 1.97078 0.00029 0.00000 0.00134 0.00127 1.97204 A5 2.15408 -0.00010 0.00000 -0.00036 -0.00039 2.15370 A6 2.15833 -0.00020 0.00000 -0.00098 -0.00101 2.15732 A7 1.60223 0.00042 0.00000 0.00171 0.00163 1.60386 A8 1.91979 -0.00039 0.00000 -0.00159 -0.00163 1.91816 A9 2.11273 0.00427 0.00000 0.01708 0.01706 2.12978 A10 2.25067 -0.00388 0.00000 -0.01549 -0.01551 2.23516 A11 1.98358 0.00002 0.00000 0.00008 0.00003 1.98361 A12 2.15440 0.00021 0.00000 0.00133 0.00129 2.15569 A13 2.14521 -0.00023 0.00000 -0.00141 -0.00145 2.14376 A14 2.24397 -0.00470 0.00000 -0.01871 -0.01873 2.22524 A15 2.09257 0.00514 0.00000 0.02057 0.02054 2.11311 A16 1.94665 -0.00045 0.00000 -0.00186 -0.00189 1.94476 A17 1.95747 0.00008 0.00000 0.00037 0.00033 1.95780 A18 2.14930 -0.00026 0.00000 -0.00155 -0.00160 2.14771 A19 2.17641 0.00018 0.00000 0.00118 0.00113 2.17755 A20 2.35311 -0.00014 0.00000 -0.00070 -0.00072 2.35239 A21 1.99829 0.00034 0.00000 0.00137 0.00132 1.99961 A22 1.93178 -0.00020 0.00000 -0.00066 -0.00068 1.93110 A23 1.59059 0.00010 0.00000 0.00036 0.00036 1.59095 A24 1.94665 0.00002 0.00000 -0.00006 -0.00006 1.94659 A25 2.09257 -0.00007 0.00000 -0.00022 -0.00022 2.09234 A26 2.24397 0.00005 0.00000 0.00028 0.00028 2.24425 A27 1.95747 -0.00001 0.00000 -0.00006 -0.00007 1.95740 A28 2.14930 0.00002 0.00000 0.00010 0.00010 2.14941 A29 2.17641 -0.00001 0.00000 -0.00004 -0.00004 2.17638 A30 2.25067 -0.00003 0.00000 -0.00012 -0.00012 2.25055 A31 2.11273 0.00002 0.00000 0.00010 0.00010 2.11283 A32 1.91979 0.00001 0.00000 0.00002 0.00002 1.91981 A33 1.99829 0.00008 0.00000 0.00042 0.00044 1.99873 A34 1.93178 -0.00045 0.00000 -0.00177 -0.00183 1.92996 A35 2.35311 0.00037 0.00000 0.00135 0.00137 2.35448 A36 1.59059 0.00048 0.00000 0.00190 0.00183 1.59242 A37 1.98358 0.00001 0.00000 0.00003 0.00003 1.98361 A38 2.14521 0.00001 0.00000 0.00006 0.00006 2.14527 A39 2.15440 -0.00002 0.00000 -0.00010 -0.00010 2.15431 A40 1.97078 -0.00002 0.00000 -0.00009 -0.00009 1.97069 A41 2.15833 -0.00001 0.00000 -0.00010 -0.00010 2.15823 A42 2.15408 0.00003 0.00000 0.00019 0.00019 2.15427 A43 1.94840 0.00004 0.00000 0.00017 0.00017 1.94857 A44 2.24423 -0.00004 0.00000 -0.00024 -0.00024 2.24399 A45 2.09056 0.00001 0.00000 0.00007 0.00007 2.09063 A46 1.60224 -0.00004 0.00000 -0.00013 -0.00013 1.60210 D1 -0.00001 0.00040 0.00000 0.02168 0.02169 0.02168 D2 3.14158 0.00007 0.00000 0.00484 0.00483 -3.13677 D3 -3.14159 0.00024 0.00000 0.01243 0.01245 -3.12915 D4 0.00000 -0.00009 0.00000 -0.00440 -0.00441 -0.00441 D5 0.00003 -0.00038 0.00000 -0.02228 -0.02229 -0.02226 D6 -3.14158 -0.00024 0.00000 -0.01395 -0.01395 3.12765 D7 -0.00001 -0.00021 0.00000 -0.00870 -0.00871 -0.00872 D8 -3.14158 -0.00051 0.00000 -0.02525 -0.02530 3.11631 D9 3.14158 0.00013 0.00000 0.00819 0.00819 -3.13341 D10 0.00002 -0.00017 0.00000 -0.00837 -0.00840 -0.00838 D11 -0.00003 0.00026 0.00000 0.01708 0.01710 0.01706 D12 3.14158 0.00004 0.00000 0.00465 0.00448 -3.13712 D13 0.00003 -0.00009 0.00000 -0.00813 -0.00813 -0.00809 D14 -3.14159 0.00021 0.00000 0.00832 0.00834 -3.13325 D15 -3.14158 0.00016 0.00000 0.00556 0.00546 -3.13613 D16 -0.00002 0.00046 0.00000 0.02202 0.02192 0.02190 D17 -2.90161 0.00038 0.00000 0.02472 0.02472 -2.87689 D18 0.23993 0.00063 0.00000 0.03915 0.03919 0.27913 D19 0.24001 0.00011 0.00000 0.00970 0.00965 0.24966 D20 -2.90163 0.00037 0.00000 0.02413 0.02413 -2.87750 D21 -3.14158 0.00014 0.00000 0.00493 0.00480 -3.13678 D22 -0.00003 0.00045 0.00000 0.02162 0.02152 0.02149 D23 0.00006 -0.00010 0.00000 -0.00852 -0.00852 -0.00846 D24 -3.14158 0.00021 0.00000 0.00817 0.00819 -3.13338 D25 3.14158 0.00002 0.00000 0.00373 0.00354 -3.13807 D26 -0.00006 0.00023 0.00000 0.01586 0.01588 0.01582 D27 3.14155 0.00013 0.00000 0.00920 0.00921 -3.13242 D28 -0.00002 -0.00013 0.00000 -0.00621 -0.00622 -0.00625 D29 0.00000 -0.00019 0.00000 -0.00781 -0.00784 -0.00784 D30 -3.14158 -0.00045 0.00000 -0.02322 -0.02327 3.11834 D31 -3.14153 -0.00025 0.00000 -0.01564 -0.01565 3.12600 D32 0.00004 0.00000 0.00000 -0.00065 -0.00065 -0.00060 D33 3.14156 0.00020 0.00000 0.01257 0.01258 -3.12904 D34 -0.00002 0.00030 0.00000 0.01815 0.01816 0.01814 D35 -0.00002 0.00001 0.00000 0.00088 0.00088 0.00086 D36 3.14158 0.00011 0.00000 0.00646 0.00646 -3.13515 D37 -0.00006 -0.00001 0.00000 0.00028 0.00028 0.00022 D38 3.14158 -0.00001 0.00000 -0.00005 -0.00005 3.14152 D39 0.00006 0.00001 0.00000 0.00016 0.00016 0.00021 D40 -3.14157 -0.00003 0.00000 -0.00188 -0.00188 3.13973 D41 -3.14158 0.00001 0.00000 0.00053 0.00053 -3.14105 D42 -0.00003 -0.00003 0.00000 -0.00151 -0.00151 -0.00154 D43 -0.00028 0.00000 0.00000 0.00038 0.00038 0.00010 D44 3.14128 -0.00001 0.00000 -0.00002 -0.00002 3.14126 D45 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14134 D46 -0.00026 0.00000 0.00000 -0.00042 -0.00042 -0.00068 D47 -0.00003 -0.00001 0.00000 -0.00068 -0.00068 -0.00070 D48 3.14155 -0.00015 0.00000 -0.00804 -0.00805 3.13351 D49 -3.14158 0.00003 0.00000 0.00139 0.00140 -3.14018 D50 0.00000 -0.00010 0.00000 -0.00597 -0.00597 -0.00597 D51 -3.14158 -0.00001 0.00000 -0.00029 -0.00029 3.14131 D52 -0.00002 0.00000 0.00000 -0.00011 -0.00011 -0.00013 D53 0.00004 0.00000 0.00000 0.00007 0.00007 0.00011 D54 -3.14159 0.00000 0.00000 0.00026 0.00026 -3.14133 D55 3.14158 0.00000 0.00000 0.00018 0.00018 -3.14143 D56 -0.00004 0.00000 0.00000 -0.00015 -0.00015 -0.00019 D57 0.00004 -0.00030 0.00000 -0.01897 -0.01898 -0.01893 D58 -3.14154 -0.00017 0.00000 -0.01181 -0.01181 3.12984 D59 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D60 3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14152 D61 -3.14158 0.00000 0.00000 -0.00011 -0.00011 3.14150 D62 0.00002 0.00000 0.00000 -0.00025 -0.00025 -0.00023 D63 -0.00001 0.00000 0.00000 -0.00019 -0.00019 -0.00020 D64 -3.14159 -0.00001 0.00000 -0.00028 -0.00028 3.14132 D65 3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14152 D66 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00014 D67 0.00003 0.00000 0.00000 0.00020 0.00020 0.00023 D68 -3.14158 0.00001 0.00000 0.00028 0.00028 -3.14130 Item Value Threshold Converged? Maximum Force 0.005142 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.115831 0.001800 NO RMS Displacement 0.031046 0.001200 NO Predicted change in Energy=-2.572700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.170765 -0.889272 -0.167025 2 6 0 6.015998 0.430346 0.158500 3 16 0 4.640147 -1.672961 -0.394381 4 6 0 3.762152 -0.199676 -0.005415 5 6 0 4.651897 0.822112 0.256758 6 1 0 6.848036 1.102325 0.338871 7 6 0 2.313596 -0.146689 -0.000239 8 6 0 1.514001 0.978343 -0.000602 9 6 0 0.135675 0.654355 0.011736 10 16 0 -1.344613 1.578819 0.006337 11 6 0 -2.315058 0.092451 0.005797 12 6 0 -1.516979 -1.033543 0.009893 13 6 0 -3.759464 0.174667 0.001791 14 6 0 -0.138119 -0.710704 0.013724 15 1 0 1.911682 1.986148 -0.024541 16 1 0 4.334403 1.823224 0.527507 17 16 0 1.342248 -1.632867 0.029644 18 6 0 -4.564381 1.295292 -0.002046 19 6 0 -5.956100 0.998545 -0.005711 20 6 0 -6.214109 -0.344333 -0.004605 21 16 0 -4.750555 -1.277453 0.000645 22 1 0 -4.168571 2.305474 -0.002374 23 1 0 -6.732199 1.756079 -0.008914 24 1 0 -1.914662 -2.042079 0.011983 25 1 0 7.086852 -1.449667 -0.295472 26 1 0 -7.171760 -0.847016 -0.006479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367959 0.000000 3 S 1.734546 2.573430 0.000000 4 C 2.510593 2.345979 1.758619 0.000000 5 C 2.327099 1.422641 2.578665 1.380012 0.000000 6 H 2.163582 1.084610 3.621416 3.366961 2.215467 7 C 3.931539 3.750460 2.810283 1.449534 2.544067 8 C 5.020073 4.538016 4.117920 2.538096 3.152306 9 C 6.231938 5.886418 5.086414 3.725722 4.525974 10 S 7.912169 7.451223 6.822902 5.407608 6.049251 11 C 8.544169 8.339303 7.186911 6.084237 7.009554 12 C 7.691132 7.675337 6.203426 5.344604 6.446660 13 C 9.988488 9.780060 8.609538 7.530928 8.440093 14 C 6.313998 6.260680 4.891249 3.933654 5.035161 15 H 5.140829 4.393112 4.579343 2.863989 2.990466 16 H 3.348468 2.214506 3.628590 2.168779 1.084588 17 S 4.889395 5.110518 3.325288 2.812686 4.127018 18 C 10.956408 10.616888 9.679245 8.459674 9.232045 19 C 12.273985 11.986698 10.934736 9.791841 10.612709 20 C 12.397920 12.255702 10.942214 9.977309 10.931559 21 S 10.929502 10.902300 9.407324 8.580665 9.637420 22 H 10.822910 10.356999 9.673424 8.316980 8.948081 23 H 13.172295 12.818039 11.884324 10.675036 11.425432 24 H 8.169157 8.308412 6.577758 5.968330 7.168207 25 H 1.081553 2.210717 2.458863 3.563740 3.375640 26 H 13.343557 13.250503 11.847101 10.953058 11.943791 6 7 8 9 10 6 H 0.000000 7 C 4.715526 0.000000 8 C 5.346265 1.380235 0.000000 9 C 6.735243 2.320594 1.415946 0.000000 10 S 8.213229 4.044739 2.921009 1.745254 0.000000 11 C 9.224591 4.634831 3.930208 2.514331 1.775121 12 C 8.639656 3.931910 3.637944 2.362259 2.618045 13 C 10.653320 6.081556 5.334354 3.924576 2.793415 14 C 7.224899 2.515793 2.362749 1.392248 2.587971 15 H 5.028002 2.170511 1.083694 2.220178 3.281817 16 H 2.621761 2.871016 2.991219 4.388803 5.708114 17 S 6.155535 1.775707 2.617027 2.586025 4.187444 18 C 11.419139 7.027509 6.086640 4.743576 3.232238 19 C 12.809192 8.348620 7.470130 6.101515 4.647868 20 C 13.146499 8.529996 7.840483 6.427861 5.235515 21 S 11.845043 7.154079 6.658324 5.254259 4.445083 22 H 11.087364 6.930483 5.835487 4.610089 2.915963 23 H 13.600409 9.243755 8.282799 6.955710 5.390523 24 H 9.315525 4.633661 4.569336 3.387423 3.665500 25 H 2.640472 4.956701 6.085955 7.269123 8.963951 26 H 14.158880 9.511176 8.875495 7.460097 6.311932 11 12 13 14 15 11 C 0.000000 12 C 1.380148 0.000000 13 C 1.446749 2.547268 0.000000 14 C 2.320384 1.416155 3.728023 0.000000 15 H 4.631667 4.568964 5.953490 3.387647 0.000000 16 H 6.890797 6.532053 8.276762 5.166064 2.490156 17 S 4.043906 2.921431 5.412524 1.744169 3.663940 18 C 2.550753 3.835397 1.379749 4.859636 6.512847 19 C 3.752109 4.882153 2.346069 6.063893 7.929546 20 C 3.923453 4.747446 2.508921 6.087053 8.453402 21 S 2.794335 3.242775 1.758100 4.647143 7.418700 22 H 2.886702 4.263816 2.169729 5.034097 6.088673 23 H 4.720064 5.914462 3.367214 7.040413 8.646956 24 H 2.171767 1.084112 2.883983 2.220060 5.555974 25 H 9.532303 8.619299 10.971298 7.269242 6.217766 26 H 4.946747 5.657880 3.561976 7.034990 9.515043 16 17 18 19 20 16 H 0.000000 17 S 4.598415 0.000000 18 C 8.930145 6.592676 0.000000 19 C 10.337256 7.758315 1.423009 0.000000 20 C 10.782047 7.665508 2.325936 1.367439 0.000000 21 S 9.613960 6.103229 2.579473 2.575567 1.735722 22 H 8.533106 6.773528 1.084958 2.214348 3.347493 23 H 11.079798 8.756890 2.216260 1.084527 2.163368 24 H 7.365945 3.282564 4.261367 5.057561 4.622538 25 H 4.354892 5.756713 11.973810 13.273895 13.349978 26 H 11.824005 8.550274 3.374600 2.209960 1.081568 21 22 23 24 25 21 S 0.000000 22 H 3.629887 0.000000 23 H 3.623440 2.621844 0.000000 24 H 2.937187 4.897094 6.134745 0.000000 25 H 11.842362 11.868932 14.188907 9.026225 0.000000 26 H 2.459179 4.354004 2.639947 5.391252 14.274268 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.210278 -0.292447 -0.074845 2 6 0 5.966922 1.031055 0.170987 3 16 0 4.736079 -1.187039 -0.262176 4 6 0 3.760495 0.245761 0.034571 5 6 0 4.579369 1.337476 0.239602 6 1 0 6.751750 1.765710 0.314885 7 6 0 2.311579 0.203686 0.030015 8 6 0 1.440248 1.271775 -0.040825 9 6 0 0.085969 0.859234 -0.015513 10 16 0 -1.451436 1.682524 -0.082551 11 6 0 -2.322697 0.138178 0.000824 12 6 0 -1.452848 -0.930749 0.075442 13 6 0 -3.769304 0.124949 -0.014615 14 6 0 -0.098097 -0.518362 0.066341 15 1 0 1.771449 2.300356 -0.122801 16 1 0 4.194902 2.329793 0.448942 17 16 0 1.439148 -1.338735 0.143745 18 6 0 -4.645628 1.188093 -0.088685 19 6 0 -6.014915 0.800863 -0.081027 20 6 0 -6.184672 -0.553654 -0.001300 21 16 0 -4.663398 -1.386675 0.066029 22 1 0 -4.316648 2.220313 -0.147240 23 1 0 -6.838776 1.504265 -0.132759 24 1 0 -1.783819 -1.961347 0.135650 25 1 0 7.162058 -0.798050 -0.165608 26 1 0 -7.107399 -1.117396 0.022352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2849230 0.1097931 0.1013557 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1604.2179562494 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.49D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000404 0.000150 -0.000081 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03033714 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391532 -0.000011330 -0.000989667 2 6 -0.000232649 0.000174594 0.000760019 3 16 -0.000285649 0.000361679 0.000892150 4 6 0.000202827 -0.000975251 -0.000634174 5 6 0.000174337 0.000674889 0.000095977 6 1 0.000031773 0.000005896 0.000033143 7 6 -0.000384617 -0.001476002 0.000210676 8 6 0.000011758 0.000812574 -0.000108709 9 6 0.000159211 0.000149534 0.000000127 10 16 -0.000059209 0.000136928 -0.000116801 11 6 0.000066465 -0.000117051 0.000029493 12 6 -0.000102664 0.000099605 0.000157660 13 6 0.000006142 0.000050604 -0.000001215 14 6 0.000470106 -0.000125966 0.000345227 15 1 -0.000033268 -0.000112927 -0.000432643 16 1 0.000016741 -0.000202766 0.000355891 17 16 0.000357586 0.000510839 -0.000399942 18 6 0.000009883 -0.000021960 -0.000005299 19 6 -0.000028065 0.000011079 0.000018478 20 6 0.000052298 -0.000038222 -0.000018846 21 16 -0.000048869 0.000021496 0.000017566 22 1 0.000002263 0.000000037 -0.000004396 23 1 0.000004870 0.000001634 0.000001647 24 1 0.000019546 -0.000004747 -0.000059227 25 1 -0.000008826 0.000062615 -0.000140304 26 1 -0.000010457 0.000012217 -0.000006833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476002 RMS 0.000343440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000950819 RMS 0.000238639 Search for a local minimum. Step number 2 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.67D-04 DEPred=-2.57D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 5.0454D-01 3.0571D-01 Trust test= 1.04D+00 RLast= 1.02D-01 DXMaxT set to 3.06D-01 ITU= 1 0 Eigenvalues --- 0.01154 0.01431 0.01471 0.01508 0.01572 Eigenvalues --- 0.01668 0.01695 0.01703 0.01717 0.01749 Eigenvalues --- 0.01845 0.01906 0.01996 0.01997 0.02004 Eigenvalues --- 0.02047 0.02104 0.02124 0.02131 0.02139 Eigenvalues --- 0.02261 0.02270 0.02462 0.15987 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.20777 0.22128 0.22149 0.23619 Eigenvalues --- 0.23708 0.23779 0.24189 0.24998 0.24998 Eigenvalues --- 0.25000 0.25000 0.25575 0.27886 0.28336 Eigenvalues --- 0.29191 0.29956 0.30341 0.30417 0.31148 Eigenvalues --- 0.31165 0.35396 0.35401 0.35454 0.35454 Eigenvalues --- 0.35495 0.35501 0.35805 0.35805 0.38677 Eigenvalues --- 0.39276 0.40756 0.40783 0.41130 0.41788 Eigenvalues --- 0.42670 0.46465 0.46498 0.47281 0.48144 Eigenvalues --- 0.50131 0.50175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.54578382D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05810 -0.05810 Iteration 1 RMS(Cart)= 0.03372806 RMS(Int)= 0.00041683 Iteration 2 RMS(Cart)= 0.00077452 RMS(Int)= 0.00002178 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58507 0.00027 0.00006 0.00098 0.00105 2.58611 R2 3.27782 -0.00015 -0.00015 -0.00148 -0.00163 3.27618 R3 2.04384 -0.00002 0.00000 -0.00009 -0.00009 2.04375 R4 2.68840 -0.00041 -0.00005 -0.00134 -0.00138 2.68702 R5 2.04962 0.00003 0.00001 0.00017 0.00018 2.04980 R6 3.32331 -0.00080 0.00007 -0.00241 -0.00234 3.32097 R7 2.60784 0.00036 0.00002 0.00093 0.00096 2.60880 R8 2.73922 -0.00050 0.00031 0.00068 0.00099 2.74021 R9 2.04957 -0.00010 -0.00004 -0.00058 -0.00062 2.04896 R10 2.60827 0.00038 -0.00002 0.00069 0.00067 2.60893 R11 3.35560 -0.00083 0.00011 -0.00242 -0.00231 3.35329 R12 2.67575 -0.00037 0.00000 -0.00089 -0.00089 2.67486 R13 2.04789 -0.00011 -0.00005 -0.00063 -0.00068 2.04721 R14 3.29805 0.00006 0.00001 0.00028 0.00029 3.29834 R15 2.63097 0.00016 0.00005 0.00068 0.00073 2.63169 R16 3.35449 0.00004 0.00004 0.00038 0.00042 3.35492 R17 2.60810 -0.00004 -0.00003 -0.00032 -0.00034 2.60776 R18 2.73396 0.00001 0.00000 0.00005 0.00006 2.73401 R19 2.67615 0.00004 0.00002 0.00027 0.00029 2.67644 R20 2.04868 0.00000 0.00000 -0.00001 -0.00001 2.04866 R21 2.60735 -0.00002 -0.00001 -0.00008 -0.00008 2.60726 R22 3.32233 0.00002 0.00001 0.00015 0.00017 3.32250 R23 3.29600 -0.00007 -0.00011 -0.00101 -0.00112 3.29488 R24 2.68910 0.00001 -0.00001 -0.00004 -0.00005 2.68905 R25 2.05027 0.00000 0.00000 -0.00001 -0.00001 2.05027 R26 2.58409 0.00000 0.00001 0.00004 0.00005 2.58413 R27 2.04946 0.00000 0.00000 -0.00001 0.00000 2.04945 R28 3.28004 -0.00004 -0.00002 -0.00025 -0.00027 3.27977 R29 2.04387 0.00000 0.00000 0.00001 0.00001 2.04388 A1 1.94680 0.00023 -0.00009 0.00068 0.00046 1.94725 A2 2.24454 -0.00013 0.00002 -0.00057 -0.00057 2.24397 A3 2.09181 -0.00009 0.00007 0.00004 0.00010 2.09191 A4 1.97204 -0.00018 0.00007 -0.00009 -0.00009 1.97195 A5 2.15370 0.00008 -0.00002 0.00016 0.00016 2.15385 A6 2.15732 0.00010 -0.00006 0.00006 0.00002 2.15734 A7 1.60386 -0.00021 0.00009 -0.00015 -0.00020 1.60366 A8 1.91816 0.00042 -0.00009 0.00131 0.00113 1.91929 A9 2.12978 0.00031 0.00099 0.00785 0.00888 2.13866 A10 2.23516 -0.00073 -0.00090 -0.00913 -0.00999 2.22517 A11 1.98361 -0.00025 0.00000 -0.00096 -0.00104 1.98257 A12 2.15569 0.00014 0.00008 0.00110 0.00120 2.15689 A13 2.14376 0.00011 -0.00008 -0.00022 -0.00028 2.14348 A14 2.22524 -0.00095 -0.00109 -0.01131 -0.01239 2.21286 A15 2.11311 0.00048 0.00119 0.00988 0.01109 2.12420 A16 1.94476 0.00048 -0.00011 0.00143 0.00129 1.94604 A17 1.95780 -0.00029 0.00002 -0.00107 -0.00108 1.95672 A18 2.14771 0.00013 -0.00009 -0.00012 -0.00021 2.14750 A19 2.17755 0.00016 0.00007 0.00112 0.00119 2.17874 A20 2.35239 0.00006 -0.00004 -0.00011 -0.00015 2.35225 A21 1.99961 -0.00018 0.00008 -0.00020 -0.00014 1.99946 A22 1.93110 0.00012 -0.00004 0.00027 0.00023 1.93133 A23 1.59095 -0.00009 0.00002 -0.00024 -0.00022 1.59073 A24 1.94659 0.00007 0.00000 0.00018 0.00018 1.94677 A25 2.09234 -0.00005 -0.00001 -0.00026 -0.00028 2.09207 A26 2.24425 -0.00002 0.00002 0.00008 0.00010 2.24435 A27 1.95740 0.00007 0.00000 0.00029 0.00028 1.95768 A28 2.14941 -0.00001 0.00001 0.00003 0.00004 2.14944 A29 2.17638 -0.00006 0.00000 -0.00031 -0.00031 2.17606 A30 2.25055 0.00001 -0.00001 0.00001 0.00000 2.25055 A31 2.11283 0.00000 0.00001 0.00005 0.00005 2.11288 A32 1.91981 -0.00002 0.00000 -0.00006 -0.00006 1.91975 A33 1.99873 -0.00017 0.00003 -0.00050 -0.00048 1.99825 A34 1.92996 0.00028 -0.00011 0.00052 0.00039 1.93035 A35 2.35448 -0.00011 0.00008 0.00001 0.00010 2.35458 A36 1.59242 -0.00028 0.00011 -0.00039 -0.00032 1.59210 A37 1.98361 0.00001 0.00000 0.00005 0.00005 1.98366 A38 2.14527 -0.00001 0.00000 -0.00001 0.00000 2.14527 A39 2.15431 0.00000 -0.00001 -0.00004 -0.00005 2.15426 A40 1.97069 -0.00001 -0.00001 -0.00006 -0.00007 1.97062 A41 2.15823 0.00000 -0.00001 -0.00004 -0.00004 2.15818 A42 2.15427 0.00001 0.00001 0.00010 0.00011 2.15438 A43 1.94857 0.00000 0.00001 0.00008 0.00009 1.94865 A44 2.24399 -0.00001 -0.00001 -0.00018 -0.00020 2.24379 A45 2.09063 0.00001 0.00000 0.00011 0.00011 2.09074 A46 1.60210 0.00001 -0.00001 -0.00001 -0.00001 1.60209 D1 0.02168 -0.00054 0.00126 -0.02391 -0.02265 -0.00097 D2 -3.13677 -0.00032 0.00028 -0.01573 -0.01544 3.13097 D3 -3.12915 -0.00013 0.00072 -0.00412 -0.00340 -3.13255 D4 -0.00441 0.00009 -0.00026 0.00406 0.00380 -0.00061 D5 -0.02226 0.00059 -0.00129 0.02860 0.02731 0.00505 D6 3.12765 0.00022 -0.00081 0.01078 0.00996 3.13761 D7 -0.00872 0.00016 -0.00051 0.00399 0.00349 -0.00524 D8 3.11631 0.00008 -0.00147 -0.00150 -0.00298 3.11333 D9 -3.13341 -0.00005 0.00048 -0.00422 -0.00374 -3.13715 D10 -0.00838 -0.00014 -0.00049 -0.00971 -0.01020 -0.01859 D11 0.01706 -0.00049 0.00099 -0.02590 -0.02492 -0.00785 D12 -3.13712 -0.00039 0.00026 -0.02406 -0.02381 3.12226 D13 -0.00809 0.00028 -0.00047 0.01736 0.01689 0.00880 D14 -3.13325 0.00037 0.00048 0.02280 0.02328 -3.10997 D15 -3.13613 0.00017 0.00032 0.01522 0.01553 -3.12059 D16 0.02190 0.00025 0.00127 0.02065 0.02192 0.04382 D17 -2.87689 0.00041 0.00144 0.03923 0.04066 -2.83623 D18 0.27913 0.00034 0.00228 0.03975 0.04203 0.32115 D19 0.24966 0.00053 0.00056 0.04154 0.04210 0.29176 D20 -2.87750 0.00046 0.00140 0.04206 0.04346 -2.83404 D21 -3.13678 0.00020 0.00028 0.01541 0.01567 -3.12111 D22 0.02149 0.00023 0.00125 0.01998 0.02122 0.04271 D23 -0.00846 0.00027 -0.00049 0.01500 0.01450 0.00604 D24 -3.13338 0.00030 0.00048 0.01957 0.02005 -3.11333 D25 -3.13807 -0.00025 0.00021 -0.01563 -0.01545 3.12967 D26 0.01582 -0.00030 0.00092 -0.01507 -0.01415 0.00167 D27 -3.13242 -0.00006 0.00054 -0.00282 -0.00228 -3.13470 D28 -0.00625 -0.00007 -0.00036 -0.00678 -0.00714 -0.01339 D29 -0.00784 -0.00010 -0.00046 -0.00751 -0.00796 -0.01580 D30 3.11834 -0.00011 -0.00135 -0.01147 -0.01282 3.10551 D31 3.12600 0.00006 -0.00091 0.00079 -0.00012 3.12589 D32 -0.00060 0.00007 -0.00004 0.00465 0.00461 0.00401 D33 -3.12904 -0.00007 0.00073 -0.00118 -0.00045 -3.12948 D34 0.01814 -0.00016 0.00106 -0.00478 -0.00372 0.01442 D35 0.00086 -0.00007 0.00005 -0.00419 -0.00413 -0.00328 D36 -3.13515 -0.00017 0.00038 -0.00779 -0.00741 3.14063 D37 0.00022 -0.00006 0.00002 -0.00415 -0.00413 -0.00391 D38 3.14152 -0.00002 0.00000 -0.00187 -0.00187 3.13965 D39 0.00021 0.00003 0.00001 0.00254 0.00255 0.00276 D40 3.13973 0.00009 -0.00011 0.00462 0.00451 -3.13895 D41 -3.14105 -0.00001 0.00003 0.00001 0.00004 -3.14102 D42 -0.00154 0.00006 -0.00009 0.00208 0.00200 0.00046 D43 0.00010 -0.00002 0.00002 -0.00094 -0.00092 -0.00082 D44 3.14126 -0.00001 0.00000 -0.00087 -0.00087 3.14039 D45 3.14134 0.00003 0.00000 0.00178 0.00178 -3.14006 D46 -0.00068 0.00003 -0.00002 0.00185 0.00183 0.00115 D47 -0.00070 0.00003 -0.00004 0.00105 0.00101 0.00031 D48 3.13351 0.00015 -0.00047 0.00582 0.00535 3.13885 D49 -3.14018 -0.00004 0.00008 -0.00106 -0.00098 -3.14116 D50 -0.00597 0.00009 -0.00035 0.00370 0.00335 -0.00262 D51 3.14131 0.00000 -0.00002 -0.00007 -0.00009 3.14122 D52 -0.00013 0.00000 -0.00001 0.00010 0.00009 -0.00004 D53 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00002 D54 -3.14133 0.00000 0.00002 0.00003 0.00005 -3.14128 D55 -3.14143 0.00000 0.00001 0.00032 0.00033 -3.14109 D56 -0.00019 0.00001 -0.00001 0.00038 0.00037 0.00018 D57 -0.01893 0.00026 -0.00110 0.01107 0.00996 -0.00897 D58 3.12984 0.00014 -0.00069 0.00644 0.00575 3.13559 D59 0.00006 -0.00001 0.00000 -0.00027 -0.00027 -0.00021 D60 3.14152 0.00000 0.00000 0.00005 0.00005 3.14156 D61 3.14150 -0.00001 -0.00001 -0.00045 -0.00045 3.14104 D62 -0.00023 0.00000 -0.00001 -0.00012 -0.00014 -0.00037 D63 -0.00020 0.00001 -0.00001 0.00056 0.00055 0.00035 D64 3.14132 0.00000 -0.00002 0.00017 0.00015 3.14147 D65 3.14152 0.00000 0.00000 0.00024 0.00024 -3.14143 D66 -0.00014 0.00000 -0.00001 -0.00015 -0.00016 -0.00031 D67 0.00023 -0.00001 0.00001 -0.00054 -0.00053 -0.00031 D68 -3.14130 0.00000 0.00002 -0.00019 -0.00017 -3.14147 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.165668 0.001800 NO RMS Displacement 0.034030 0.001200 NO Predicted change in Energy=-1.136020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.181629 -0.855186 -0.193790 2 6 0 6.002244 0.446541 0.188509 3 16 0 4.666824 -1.666263 -0.424384 4 6 0 3.762088 -0.219122 -0.005317 5 6 0 4.631742 0.808729 0.299734 6 1 0 6.821625 1.126937 0.394084 7 6 0 2.312711 -0.175573 -0.014296 8 6 0 1.519642 0.954302 -0.035408 9 6 0 0.140258 0.637572 -0.011843 10 16 0 -1.335476 1.569434 -0.028745 11 6 0 -2.313212 0.087897 0.001726 12 6 0 -1.520895 -1.041823 0.018276 13 6 0 -3.757208 0.177551 0.003941 14 6 0 -0.140189 -0.726349 0.010318 15 1 0 1.923187 1.958370 -0.086566 16 1 0 4.294375 1.789699 0.615175 17 16 0 1.334912 -1.655811 0.025601 18 6 0 -4.556369 1.302095 -0.014147 19 6 0 -5.949577 1.012643 -0.005740 20 6 0 -6.214424 -0.328711 0.018430 21 16 0 -4.755836 -1.269233 0.032008 22 1 0 -4.155406 2.310056 -0.033287 23 1 0 -6.721725 1.774117 -0.017420 24 1 0 -1.923590 -2.048216 0.035436 25 1 0 7.108277 -1.391533 -0.346474 26 1 0 -7.174725 -0.826203 0.029559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368512 0.000000 3 S 1.733681 2.573504 0.000000 4 C 2.508840 2.344989 1.757379 0.000000 5 C 2.326871 1.421909 2.578985 1.380519 0.000000 6 H 2.164256 1.084705 3.621467 3.366328 2.214891 7 C 3.932253 3.747106 2.816412 1.450059 2.538774 8 C 5.003344 4.516822 4.113808 2.531085 3.133477 9 C 6.225720 5.868519 5.095846 3.721777 4.505531 10 S 7.900183 7.426319 6.830364 5.402281 6.024472 11 C 8.549266 8.325282 7.209685 6.083057 6.988620 12 C 7.707702 7.670842 6.234881 5.346709 6.431074 13 C 9.994305 9.764903 8.634086 7.529758 8.417860 14 C 6.326424 6.255949 4.917294 3.935135 5.021111 15 H 5.105088 4.358899 4.558468 2.851251 2.967689 16 H 3.348368 2.214256 3.628095 2.168801 1.084260 17 S 4.917295 5.121563 3.362177 2.820676 4.125312 18 C 10.954028 10.595157 9.697770 8.456412 9.206700 19 C 12.275598 11.966796 10.957179 9.789468 10.587691 20 C 12.409042 12.242422 10.972087 9.977142 10.909272 21 S 10.947627 10.895166 9.442058 8.582491 9.618536 22 H 10.811975 10.329556 9.684824 8.311692 8.920698 23 H 13.169695 12.794695 11.903818 10.671620 11.398850 24 H 8.195757 8.310601 6.617468 5.972787 7.155723 25 H 1.081507 2.210890 2.458096 3.562010 3.375198 26 H 13.358253 13.239247 11.879986 10.953705 11.922192 6 7 8 9 10 6 H 0.000000 7 C 4.711009 0.000000 8 C 5.322151 1.380588 0.000000 9 C 6.711551 2.319648 1.415477 0.000000 10 S 8.180030 4.044074 2.920639 1.745406 0.000000 11 C 9.202108 4.633448 3.929734 2.514327 1.775345 12 C 8.628000 3.930393 3.637617 2.362351 2.618254 13 C 10.628512 6.080210 5.333858 3.924552 2.793419 14 C 7.214485 2.514096 2.362566 1.392631 2.588601 15 H 4.991694 2.170407 1.083337 2.220119 3.282301 16 H 2.622046 2.861035 2.969897 4.356287 5.670836 17 S 6.163074 1.774482 2.617353 2.586157 4.187617 18 C 11.386663 7.026220 6.085994 4.743406 3.232002 19 C 12.777970 8.347295 7.469506 6.101377 4.647631 20 C 13.122446 8.528572 7.839948 6.427798 5.235390 21 S 11.828370 7.152803 6.658098 5.254480 4.445287 22 H 11.048874 6.929304 5.834744 4.609814 2.915569 23 H 13.565047 9.242420 8.282061 6.955470 5.390148 24 H 9.310693 4.632009 4.569024 3.387500 3.665704 25 H 2.640699 4.958463 6.068982 7.265159 8.953505 26 H 14.136670 9.509821 8.875046 7.460116 6.311838 11 12 13 14 15 11 C 0.000000 12 C 1.379966 0.000000 13 C 1.446778 2.547190 0.000000 14 C 2.320582 1.416311 3.728258 0.000000 15 H 4.631797 4.568790 5.953687 3.387421 0.000000 16 H 6.850742 6.495473 8.234113 5.134366 2.478593 17 S 4.043501 2.921074 5.412151 1.743576 3.663462 18 C 2.550742 3.835245 1.379704 4.859818 6.513109 19 C 3.752114 4.882072 2.346050 6.064102 7.929775 20 C 3.923428 4.747393 2.508868 6.087241 8.453547 21 S 2.794482 3.242953 1.758189 4.647514 7.418950 22 H 2.886675 4.263613 2.169683 5.034245 6.088990 23 H 4.720030 5.914340 3.367170 7.040576 8.647151 24 H 2.171616 1.084105 2.883953 2.220018 5.555655 25 H 9.543292 8.643954 10.983788 7.287663 6.178557 26 H 4.946783 5.657952 3.561966 7.035271 9.515216 16 17 18 19 20 16 H 0.000000 17 S 4.580126 0.000000 18 C 8.886477 6.592267 0.000000 19 C 10.292128 7.757926 1.422983 0.000000 20 C 10.736788 7.665097 2.325883 1.367464 0.000000 21 S 9.570970 6.103007 2.579466 2.575539 1.735582 22 H 8.490587 6.773121 1.084954 2.214292 3.347435 23 H 11.034259 8.756464 2.216208 1.084524 2.163453 24 H 7.329992 3.282060 4.261287 5.057580 4.622579 25 H 4.354658 5.791375 11.976228 13.281706 13.370007 26 H 11.778207 8.549982 3.374514 2.209884 1.081574 21 22 23 24 25 21 S 0.000000 22 H 3.629889 0.000000 23 H 3.623416 2.621731 0.000000 24 H 2.937421 4.896964 6.134747 0.000000 25 H 11.870778 11.860455 14.191496 9.063758 0.000000 26 H 2.459128 4.353890 2.639902 5.391453 14.299131 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.217008 -0.252087 -0.091334 2 6 0 5.948523 1.053574 0.218489 3 16 0 4.761252 -1.172978 -0.287252 4 6 0 3.759087 0.231484 0.046711 5 6 0 4.556112 1.329619 0.301040 6 1 0 6.719250 1.796839 0.392052 7 6 0 2.310149 0.178358 0.026049 8 6 0 1.444691 1.250427 -0.061545 9 6 0 0.088975 0.844726 -0.029681 10 16 0 -1.444644 1.674499 -0.106704 11 6 0 -2.323013 0.135225 -0.002053 12 6 0 -1.458270 -0.936984 0.080973 13 6 0 -3.769729 0.128996 -0.014009 14 6 0 -0.101309 -0.531607 0.064769 15 1 0 1.781773 2.274817 -0.164599 16 1 0 4.151774 2.301628 0.560521 17 16 0 1.431537 -1.359118 0.140041 18 6 0 -4.640945 1.195512 -0.098332 19 6 0 -6.012096 0.815258 -0.083175 20 6 0 -6.188320 -0.537448 0.012155 21 16 0 -4.671206 -1.377165 0.086219 22 1 0 -4.307015 2.225332 -0.169645 23 1 0 -6.832528 1.522165 -0.141194 24 1 0 -1.794011 -1.965462 0.150212 25 1 0 7.178428 -0.733294 -0.208674 26 1 0 -7.113862 -1.096153 0.044124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2852842 0.1096665 0.1013147 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.7880926788 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.59D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000590 0.000108 -0.000081 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03041738 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026692 0.000032385 0.000992263 2 6 0.000290221 0.000095275 -0.000381567 3 16 -0.000939070 0.000629310 -0.001405270 4 6 -0.000230214 -0.000720786 0.000537642 5 6 0.000128570 -0.000098891 0.000140776 6 1 0.000033247 -0.000031245 -0.000188276 7 6 0.000194761 -0.000460029 -0.000108317 8 6 -0.000331866 0.000109052 0.000026750 9 6 -0.000288315 -0.000046856 -0.000417610 10 16 -0.000019532 -0.000064187 0.000191757 11 6 -0.000000226 0.000025095 -0.000247829 12 6 0.000003194 -0.000027971 -0.000104655 13 6 0.000006341 -0.000014969 0.000051684 14 6 0.000147468 0.000383643 0.000177268 15 1 0.000062048 0.000025605 0.000011655 16 1 -0.000067574 0.000034046 -0.000048686 17 16 0.001044240 0.000175368 0.000534249 18 6 0.000019444 0.000010631 0.000005023 19 6 -0.000040272 -0.000027273 -0.000027795 20 6 -0.000020500 0.000027406 0.000015153 21 16 0.000019277 0.000024205 -0.000006390 22 1 0.000006579 0.000003201 0.000009646 23 1 -0.000002276 -0.000005483 -0.000002916 24 1 -0.000005648 -0.000009175 0.000040678 25 1 0.000020935 -0.000070319 0.000202789 26 1 -0.000004140 0.000001961 0.000001980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405270 RMS 0.000317425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001392042 RMS 0.000273831 Search for a local minimum. Step number 3 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.02D-05 DEPred=-1.14D-04 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.1414D-01 3.6050D-01 Trust test= 7.06D-01 RLast= 1.20D-01 DXMaxT set to 3.61D-01 ITU= 1 1 0 Eigenvalues --- 0.00593 0.01429 0.01471 0.01512 0.01572 Eigenvalues --- 0.01683 0.01695 0.01703 0.01717 0.01750 Eigenvalues --- 0.01904 0.01976 0.01992 0.01997 0.02024 Eigenvalues --- 0.02104 0.02112 0.02130 0.02131 0.02158 Eigenvalues --- 0.02263 0.02270 0.03811 0.15964 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.22118 0.22129 0.22685 0.23622 Eigenvalues --- 0.23719 0.23779 0.24460 0.24998 0.25000 Eigenvalues --- 0.25000 0.25009 0.26045 0.27894 0.28620 Eigenvalues --- 0.29191 0.30315 0.30393 0.31082 0.31163 Eigenvalues --- 0.32889 0.35397 0.35401 0.35454 0.35455 Eigenvalues --- 0.35497 0.35501 0.35805 0.35806 0.38676 Eigenvalues --- 0.40419 0.40766 0.40779 0.41326 0.41794 Eigenvalues --- 0.42761 0.46465 0.46538 0.47329 0.48193 Eigenvalues --- 0.50127 0.50175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.83232477D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75213 0.43522 -0.18735 Iteration 1 RMS(Cart)= 0.01629674 RMS(Int)= 0.00017886 Iteration 2 RMS(Cart)= 0.00021456 RMS(Int)= 0.00001365 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58611 -0.00013 -0.00006 0.00032 0.00026 2.58638 R2 3.27618 0.00024 -0.00006 -0.00019 -0.00026 3.27592 R3 2.04375 0.00002 0.00001 -0.00001 0.00001 2.04376 R4 2.68702 0.00014 0.00018 -0.00048 -0.00030 2.68672 R5 2.04980 -0.00003 -0.00001 0.00003 0.00002 2.04982 R6 3.32097 -0.00075 0.00081 -0.00334 -0.00252 3.31844 R7 2.60880 0.00012 -0.00017 0.00072 0.00056 2.60937 R8 2.74021 -0.00079 0.00075 -0.00153 -0.00078 2.73943 R9 2.04896 0.00004 0.00002 -0.00021 -0.00019 2.04877 R10 2.60893 0.00032 -0.00023 0.00093 0.00071 2.60964 R11 3.35329 -0.00086 0.00091 -0.00376 -0.00284 3.35044 R12 2.67486 0.00007 0.00022 -0.00044 -0.00021 2.67465 R13 2.04721 0.00005 0.00002 -0.00022 -0.00020 2.04701 R14 3.29834 -0.00001 -0.00005 0.00014 0.00009 3.29843 R15 2.63169 -0.00013 -0.00003 0.00013 0.00010 2.63180 R16 3.35492 -0.00004 0.00003 0.00009 0.00011 3.35503 R17 2.60776 0.00001 -0.00001 -0.00011 -0.00013 2.60763 R18 2.73401 0.00002 -0.00001 0.00006 0.00005 2.73407 R19 2.67644 0.00004 0.00000 0.00017 0.00018 2.67662 R20 2.04866 0.00001 0.00000 0.00002 0.00002 2.04868 R21 2.60726 0.00001 0.00000 -0.00001 -0.00001 2.60725 R22 3.32250 -0.00002 0.00001 0.00003 0.00004 3.32253 R23 3.29488 0.00022 -0.00009 0.00003 -0.00007 3.29482 R24 2.68905 0.00005 -0.00002 0.00008 0.00005 2.68910 R25 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R26 2.58413 -0.00003 0.00001 -0.00002 -0.00001 2.58412 R27 2.04945 0.00000 0.00000 -0.00001 -0.00001 2.04945 R28 3.27977 0.00001 0.00001 -0.00010 -0.00008 3.27969 R29 2.04388 0.00000 0.00000 0.00001 0.00001 2.04389 A1 1.94725 0.00013 -0.00041 0.00088 0.00048 1.94773 A2 2.24397 -0.00007 0.00020 -0.00058 -0.00037 2.24360 A3 2.09191 -0.00006 0.00021 -0.00028 -0.00006 2.09185 A4 1.97195 -0.00019 0.00026 -0.00082 -0.00055 1.97140 A5 2.15385 0.00001 -0.00011 0.00006 -0.00007 2.15379 A6 2.15734 0.00018 -0.00019 0.00076 0.00055 2.15789 A7 1.60366 -0.00010 0.00035 -0.00075 -0.00039 1.60327 A8 1.91929 0.00028 -0.00059 0.00169 0.00111 1.92041 A9 2.13866 -0.00115 0.00100 -0.00009 0.00088 2.13954 A10 2.22517 0.00087 -0.00043 -0.00167 -0.00212 2.22305 A11 1.98257 -0.00011 0.00026 -0.00094 -0.00068 1.98189 A12 2.15689 0.00011 -0.00006 0.00086 0.00077 2.15766 A13 2.14348 0.00000 -0.00020 -0.00010 -0.00034 2.14314 A14 2.21286 0.00106 -0.00044 -0.00215 -0.00261 2.21025 A15 2.12420 -0.00139 0.00110 0.00014 0.00122 2.12541 A16 1.94604 0.00033 -0.00067 0.00201 0.00135 1.94739 A17 1.95672 -0.00017 0.00033 -0.00118 -0.00085 1.95587 A18 2.14750 0.00004 -0.00025 0.00009 -0.00020 2.14730 A19 2.17874 0.00013 -0.00008 0.00094 0.00082 2.17956 A20 2.35225 0.00017 -0.00010 0.00049 0.00037 2.35262 A21 1.99946 -0.00022 0.00028 -0.00084 -0.00055 1.99891 A22 1.93133 0.00006 -0.00018 0.00037 0.00018 1.93151 A23 1.59073 -0.00001 0.00012 -0.00022 -0.00009 1.59065 A24 1.94677 -0.00003 -0.00005 0.00007 0.00002 1.94678 A25 2.09207 0.00002 0.00003 -0.00009 -0.00006 2.09201 A26 2.24435 0.00000 0.00003 0.00002 0.00005 2.24439 A27 1.95768 0.00002 -0.00008 0.00025 0.00017 1.95785 A28 2.14944 -0.00001 0.00001 -0.00003 -0.00002 2.14942 A29 2.17606 -0.00001 0.00007 -0.00022 -0.00015 2.17591 A30 2.25055 0.00002 -0.00002 0.00008 0.00006 2.25060 A31 2.11288 -0.00001 0.00001 0.00000 0.00001 2.11289 A32 1.91975 -0.00002 0.00002 -0.00008 -0.00006 1.91969 A33 1.99825 -0.00004 0.00020 -0.00047 -0.00027 1.99798 A34 1.93035 0.00021 -0.00044 0.00103 0.00059 1.93094 A35 2.35458 -0.00017 0.00023 -0.00054 -0.00031 2.35426 A36 1.59210 -0.00015 0.00042 -0.00096 -0.00053 1.59157 A37 1.98366 0.00000 -0.00001 0.00004 0.00003 1.98370 A38 2.14527 -0.00001 0.00001 -0.00004 -0.00003 2.14524 A39 2.15426 0.00000 -0.00001 0.00000 -0.00001 2.15425 A40 1.97062 0.00000 0.00000 -0.00002 -0.00002 1.97060 A41 2.15818 0.00001 -0.00001 0.00001 0.00001 2.15819 A42 2.15438 -0.00001 0.00001 0.00000 0.00001 2.15440 A43 1.94865 -0.00001 0.00001 -0.00001 0.00000 1.94866 A44 2.24379 0.00000 0.00000 -0.00007 -0.00007 2.24372 A45 2.09074 0.00001 -0.00001 0.00008 0.00007 2.09081 A46 1.60209 0.00002 -0.00002 0.00007 0.00005 1.60214 D1 -0.00097 0.00054 0.00968 0.00318 0.01286 0.01189 D2 3.13097 0.00037 0.00473 0.00245 0.00718 3.13815 D3 -3.13255 0.00013 0.00318 0.00172 0.00490 -3.12765 D4 -0.00061 -0.00003 -0.00177 0.00099 -0.00078 -0.00139 D5 0.00505 -0.00064 -0.01094 -0.00513 -0.01607 -0.01103 D6 3.13761 -0.00027 -0.00508 -0.00382 -0.00890 3.12872 D7 -0.00524 -0.00009 -0.00250 0.00132 -0.00118 -0.00642 D8 3.11333 -0.00020 -0.00400 -0.00736 -0.01139 3.10194 D9 -3.13715 0.00007 0.00246 0.00205 0.00452 -3.13263 D10 -0.01859 -0.00003 0.00095 -0.00663 -0.00569 -0.02427 D11 -0.00785 0.00058 0.00938 0.00576 0.01515 0.00730 D12 3.12226 0.00039 0.00674 0.00058 0.00725 3.12951 D13 0.00880 -0.00039 -0.00571 -0.00507 -0.01078 -0.00198 D14 -3.10997 -0.00028 -0.00421 0.00352 -0.00069 -3.11066 D15 -3.12059 -0.00017 -0.00283 0.00043 -0.00243 -3.12303 D16 0.04382 -0.00006 -0.00133 0.00902 0.00766 0.05148 D17 -2.83623 0.00053 -0.00545 0.04521 0.03976 -2.79647 D18 0.32115 0.00057 -0.00307 0.04553 0.04247 0.36362 D19 0.29176 0.00030 -0.00863 0.03909 0.03045 0.32221 D20 -2.83404 0.00034 -0.00625 0.03941 0.03316 -2.80088 D21 -3.12111 -0.00018 -0.00298 0.00163 -0.00139 -3.12250 D22 0.04271 -0.00003 -0.00123 0.00899 0.00772 0.05043 D23 0.00604 -0.00023 -0.00519 0.00132 -0.00387 0.00217 D24 -3.11333 -0.00007 -0.00344 0.00868 0.00524 -3.10808 D25 3.12967 0.00017 0.00449 -0.00349 0.00093 3.13060 D26 0.00167 0.00019 0.00648 -0.00318 0.00331 0.00498 D27 -3.13470 0.00008 0.00229 0.00075 0.00304 -3.13166 D28 -0.01339 0.00016 0.00060 0.00196 0.00256 -0.01083 D29 -0.01580 -0.00008 0.00051 -0.00678 -0.00629 -0.02209 D30 3.10551 0.00000 -0.00118 -0.00557 -0.00678 3.09874 D31 3.12589 -0.00002 -0.00290 0.00015 -0.00276 3.12313 D32 0.00401 -0.00009 -0.00126 -0.00102 -0.00228 0.00173 D33 -3.12948 0.00002 0.00247 -0.00018 0.00229 -3.12719 D34 0.01442 -0.00001 0.00433 -0.00432 0.00001 0.01442 D35 -0.00328 0.00008 0.00119 0.00074 0.00193 -0.00135 D36 3.14063 0.00005 0.00305 -0.00340 -0.00036 3.14027 D37 -0.00391 0.00008 0.00108 0.00109 0.00216 -0.00175 D38 3.13965 0.00002 0.00045 -0.00008 0.00037 3.14002 D39 0.00276 -0.00005 -0.00060 -0.00086 -0.00146 0.00130 D40 -3.13895 -0.00006 -0.00147 0.00069 -0.00078 -3.13973 D41 -3.14102 0.00002 0.00009 0.00044 0.00053 -3.14049 D42 0.00046 0.00001 -0.00078 0.00199 0.00121 0.00167 D43 -0.00082 0.00005 0.00030 0.00145 0.00175 0.00093 D44 3.14039 0.00005 0.00021 0.00149 0.00170 -3.14110 D45 -3.14006 -0.00003 -0.00044 0.00006 -0.00039 -3.14045 D46 0.00115 -0.00003 -0.00053 0.00009 -0.00044 0.00071 D47 0.00031 -0.00002 -0.00038 0.00008 -0.00029 0.00002 D48 3.13885 0.00003 -0.00283 0.00556 0.00273 3.14158 D49 -3.14116 -0.00001 0.00050 -0.00149 -0.00099 3.14104 D50 -0.00262 0.00004 -0.00195 0.00398 0.00203 -0.00058 D51 3.14122 -0.00001 -0.00003 -0.00021 -0.00024 3.14098 D52 -0.00004 0.00000 -0.00004 -0.00001 -0.00005 -0.00009 D53 -0.00002 -0.00001 0.00005 -0.00024 -0.00020 -0.00022 D54 -3.14128 0.00000 0.00004 -0.00004 -0.00001 -3.14129 D55 -3.14109 0.00000 -0.00005 0.00014 0.00009 -3.14100 D56 0.00018 0.00000 -0.00012 0.00017 0.00005 0.00023 D57 -0.00897 -0.00010 -0.00602 0.00418 -0.00185 -0.01082 D58 3.13559 -0.00014 -0.00364 -0.00114 -0.00478 3.13080 D59 -0.00021 0.00001 0.00008 0.00022 0.00030 0.00009 D60 3.14156 0.00000 -0.00002 0.00015 0.00013 -3.14150 D61 3.14104 0.00001 0.00009 0.00001 0.00010 3.14115 D62 -0.00037 0.00000 -0.00001 -0.00005 -0.00007 -0.00043 D63 0.00035 -0.00001 -0.00017 -0.00008 -0.00025 0.00009 D64 3.14147 -0.00001 -0.00009 -0.00010 -0.00019 3.14128 D65 -3.14143 -0.00001 -0.00007 -0.00001 -0.00008 -3.14151 D66 -0.00031 0.00000 0.00001 -0.00003 -0.00002 -0.00032 D67 -0.00031 0.00001 0.00017 -0.00005 0.00012 -0.00019 D68 -3.14147 0.00000 0.00009 -0.00003 0.00006 -3.14141 Item Value Threshold Converged? Maximum Force 0.001392 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.098486 0.001800 NO RMS Displacement 0.016289 0.001200 NO Predicted change in Energy=-6.349031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.180662 -0.847877 -0.210795 2 6 0 5.999512 0.445879 0.197355 3 16 0 4.667495 -1.650930 -0.476500 4 6 0 3.761334 -0.220789 -0.010391 5 6 0 4.628476 0.802933 0.316281 6 1 0 6.817997 1.121727 0.420784 7 6 0 2.312307 -0.178749 -0.015013 8 6 0 1.520765 0.952515 -0.042557 9 6 0 0.141313 0.637006 -0.013886 10 16 0 -1.334203 1.569142 -0.038095 11 6 0 -2.312253 0.088019 0.003778 12 6 0 -1.520197 -1.041570 0.031891 13 6 0 -3.756255 0.178036 0.004747 14 6 0 -0.139281 -0.726654 0.021780 15 1 0 1.925655 1.954969 -0.109946 16 1 0 4.288439 1.773026 0.660810 17 16 0 1.335151 -1.656978 0.043777 18 6 0 -4.555199 1.302490 -0.024438 19 6 0 -5.948501 1.013419 -0.013910 20 6 0 -6.213618 -0.327576 0.023308 21 16 0 -4.755258 -1.268183 0.046483 22 1 0 -4.154018 2.310138 -0.053186 23 1 0 -6.720482 1.774899 -0.033325 24 1 0 -1.923116 -2.047691 0.057991 25 1 0 7.108216 -1.380596 -0.370549 26 1 0 -7.174061 -0.824684 0.038985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368651 0.000000 3 S 1.733542 2.573899 0.000000 4 C 2.507299 2.344578 1.756043 0.000000 5 C 2.326428 1.421749 2.579044 1.380817 0.000000 6 H 2.164354 1.084716 3.621796 3.366222 2.215074 7 C 3.930679 3.745763 2.815528 1.449645 2.537340 8 C 4.998435 4.513691 4.107084 2.529392 3.131933 9 C 6.222330 5.865121 5.092640 3.720266 4.502352 10 S 7.895886 7.422974 6.825060 5.400845 6.022143 11 C 8.547020 8.321716 7.209126 6.081449 6.984445 12 C 7.707117 7.667197 6.238375 5.345095 6.425671 13 C 9.992061 9.761343 8.633440 7.528176 8.413754 14 C 6.325383 6.252234 4.920128 3.933412 5.015762 15 H 5.096194 4.355237 4.544728 2.848429 2.968854 16 H 3.348034 2.214471 3.627758 2.168789 1.084161 17 S 4.919190 5.118775 3.372720 2.819918 4.119637 18 C 10.950686 10.591737 9.694593 8.454898 9.203561 19 C 12.272725 11.963350 10.955004 9.787961 10.584222 20 C 12.407405 12.238834 10.972679 9.975580 10.904810 21 S 10.947018 10.891549 9.445014 8.580945 9.613365 22 H 10.807567 10.326296 9.679274 8.310248 8.918541 23 H 13.166243 12.791315 11.900367 10.670134 11.395867 24 H 8.196525 8.306945 6.624142 5.971199 7.149554 25 H 1.081512 2.210826 2.457931 3.560405 3.374707 26 H 13.357079 13.235650 11.881535 10.952168 11.917462 6 7 8 9 10 6 H 0.000000 7 C 4.709820 0.000000 8 C 5.320149 1.380962 0.000000 9 C 6.708353 2.319196 1.415364 0.000000 10 S 8.177354 4.043846 2.920804 1.745455 0.000000 11 C 9.198038 4.632285 3.929571 2.514296 1.775404 12 C 8.623026 3.928708 3.637220 2.362272 2.618265 13 C 10.624427 6.079073 5.333760 3.924543 2.793447 14 C 7.209676 2.512336 2.362097 1.392686 2.588843 15 H 4.991089 2.170544 1.083232 2.220390 3.283398 16 H 2.623065 2.858541 2.971191 4.352517 5.669580 17 S 6.158323 1.772978 2.617511 2.586685 4.188079 18 C 11.383343 7.025439 6.086062 4.743439 3.232043 19 C 12.774355 8.346388 7.469569 6.101436 4.647704 20 C 13.117982 8.527309 7.839876 6.427826 5.235456 21 S 11.823367 7.151302 6.657920 5.254503 4.445355 22 H 11.046361 6.928879 5.834931 4.609857 2.915588 23 H 13.561831 9.241663 8.282183 6.955531 5.390209 24 H 9.305046 4.630019 4.568551 3.387423 3.665724 25 H 2.640466 4.956974 6.063876 7.261933 8.949074 26 H 14.131949 9.508487 8.874970 7.460163 6.311916 11 12 13 14 15 11 C 0.000000 12 C 1.379897 0.000000 13 C 1.446806 2.547181 0.000000 14 C 2.320738 1.416406 3.728439 0.000000 15 H 4.632310 4.568727 5.954389 3.387095 0.000000 16 H 6.843980 6.485194 8.227485 5.124593 2.491969 17 S 4.043534 2.920938 5.412136 1.743541 3.663125 18 C 2.550793 3.835235 1.379696 4.860031 6.514178 19 C 3.752196 4.882105 2.346093 6.064335 7.930831 20 C 3.923487 4.747426 2.508908 6.087433 8.454321 21 S 2.794528 3.243021 1.758209 4.647700 7.419419 22 H 2.886720 4.263590 2.169662 5.034465 6.090303 23 H 4.720108 5.914365 3.367204 7.040810 8.648352 24 H 2.171549 1.084114 2.883937 2.220026 5.555405 25 H 9.541603 8.644444 10.982118 7.287508 6.168699 26 H 4.946862 5.658027 3.562024 7.035484 9.515960 16 17 18 19 20 16 H 0.000000 17 S 4.568103 0.000000 18 C 8.882618 6.592369 0.000000 19 C 10.287233 7.757959 1.423011 0.000000 20 C 10.729032 7.664962 2.325886 1.367457 0.000000 21 S 9.561109 6.102807 2.579421 2.575496 1.735538 22 H 8.489602 6.773359 1.084955 2.214315 3.347438 23 H 11.030782 8.756537 2.216235 1.084520 2.163451 24 H 7.317422 3.281640 4.261264 5.057597 4.622597 25 H 4.354329 5.794509 11.973053 13.279170 13.369190 26 H 11.769607 8.549820 3.374512 2.209846 1.081579 21 22 23 24 25 21 S 0.000000 22 H 3.629849 0.000000 23 H 3.623371 2.621758 0.000000 24 H 2.937481 4.896933 6.134758 0.000000 25 H 11.871334 11.855807 14.188156 9.066070 0.000000 26 H 2.459137 4.353879 2.639847 5.391524 14.298958 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.215606 -0.248786 -0.095836 2 6 0 5.945450 1.050030 0.240764 3 16 0 4.761423 -1.162845 -0.330393 4 6 0 3.758261 0.227126 0.050833 5 6 0 4.552697 1.321690 0.329140 6 1 0 6.715302 1.789283 0.434262 7 6 0 2.309740 0.173205 0.032119 8 6 0 1.446263 1.246747 -0.062594 9 6 0 0.090166 0.842915 -0.028296 10 16 0 -1.442786 1.673112 -0.114576 11 6 0 -2.322268 0.135022 -0.001229 12 6 0 -1.458394 -0.936788 0.093967 13 6 0 -3.768978 0.129534 -0.016894 14 6 0 -0.101014 -0.532466 0.078246 15 1 0 1.785465 2.268732 -0.180401 16 1 0 4.145923 2.284151 0.618293 17 16 0 1.430763 -1.361046 0.162211 18 6 0 -4.639377 1.195715 -0.112941 19 6 0 -6.010810 0.816350 -0.098292 20 6 0 -6.188049 -0.535344 0.008709 21 16 0 -4.671650 -1.375167 0.094272 22 1 0 -4.304666 2.224681 -0.192474 23 1 0 -6.830674 1.523156 -0.164874 24 1 0 -1.794907 -1.964487 0.170760 25 1 0 7.177826 -0.726896 -0.219171 26 1 0 -7.114032 -1.093178 0.043207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2847474 0.1096662 0.1013834 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8716223711 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.62D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000409 0.000011 0.000023 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03049909 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204025 0.000286304 0.000011050 2 6 0.000355234 -0.000216236 0.000035884 3 16 -0.000725653 0.000020429 -0.000244708 4 6 -0.000143128 0.000210031 -0.000092066 5 6 -0.000007113 -0.000568511 0.000544620 6 1 0.000018744 -0.000069198 -0.000068597 7 6 0.000186399 0.000462096 -0.000115647 8 6 -0.000283608 -0.000311596 -0.000421229 9 6 -0.000336935 -0.000099200 -0.000131808 10 16 0.000014076 -0.000117048 0.000073082 11 6 -0.000006919 0.000043308 -0.000047619 12 6 -0.000002670 -0.000061875 -0.000141047 13 6 -0.000017649 -0.000026258 0.000043819 14 6 -0.000093323 0.000322918 0.000059998 15 1 0.000119056 0.000062942 0.000136176 16 1 -0.000114449 0.000092898 -0.000090681 17 16 0.000804244 -0.000058591 0.000453756 18 6 0.000017397 0.000016276 -0.000024645 19 6 -0.000019893 -0.000024539 0.000002512 20 6 -0.000034113 0.000042784 -0.000000999 21 16 0.000039946 0.000005415 -0.000000566 22 1 0.000004449 0.000003859 0.000003573 23 1 -0.000003329 -0.000003001 0.000000708 24 1 -0.000012525 -0.000006179 0.000032489 25 1 0.000036081 -0.000004435 -0.000014380 26 1 0.000001656 -0.000002591 -0.000003674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804244 RMS 0.000210130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001631944 RMS 0.000263552 Search for a local minimum. Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.17D-05 DEPred=-6.35D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 6.0629D-01 2.5045D-01 Trust test= 1.29D+00 RLast= 8.35D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00241 0.01442 0.01471 0.01569 0.01573 Eigenvalues --- 0.01686 0.01698 0.01706 0.01717 0.01775 Eigenvalues --- 0.01901 0.01973 0.01997 0.02016 0.02080 Eigenvalues --- 0.02104 0.02125 0.02131 0.02139 0.02227 Eigenvalues --- 0.02270 0.02275 0.04454 0.15947 0.15989 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.22128 0.22165 0.23609 0.23696 Eigenvalues --- 0.23779 0.24065 0.24983 0.24995 0.25000 Eigenvalues --- 0.25000 0.25487 0.27856 0.27997 0.29190 Eigenvalues --- 0.29334 0.30307 0.30401 0.31058 0.31164 Eigenvalues --- 0.33337 0.35401 0.35424 0.35454 0.35459 Eigenvalues --- 0.35501 0.35557 0.35805 0.35810 0.38676 Eigenvalues --- 0.39498 0.40760 0.40982 0.41266 0.41961 Eigenvalues --- 0.42799 0.46466 0.46569 0.47311 0.48227 Eigenvalues --- 0.50175 0.50372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.49013892D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98218 -0.79437 -0.17170 -0.01611 Iteration 1 RMS(Cart)= 0.05831358 RMS(Int)= 0.00179298 Iteration 2 RMS(Cart)= 0.00231587 RMS(Int)= 0.00002281 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00002275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58638 -0.00018 0.00047 0.00014 0.00060 2.58698 R2 3.27592 0.00025 -0.00061 -0.00001 -0.00063 3.27529 R3 2.04376 0.00003 -0.00001 0.00014 0.00013 2.04389 R4 2.68672 0.00039 -0.00057 0.00091 0.00035 2.68706 R5 2.04982 -0.00004 0.00006 -0.00010 -0.00004 2.04978 R6 3.31844 -0.00028 -0.00290 -0.00253 -0.00543 3.31302 R7 2.60937 -0.00016 0.00074 -0.00005 0.00070 2.61007 R8 2.73943 -0.00037 -0.00050 0.00028 -0.00022 2.73922 R9 2.04877 0.00009 -0.00031 -0.00001 -0.00032 2.04845 R10 2.60964 0.00003 0.00081 0.00036 0.00119 2.61083 R11 3.35044 -0.00040 -0.00320 -0.00322 -0.00643 3.34402 R12 2.67465 0.00030 -0.00037 0.00099 0.00063 2.67528 R13 2.04701 0.00009 -0.00034 -0.00004 -0.00038 2.04663 R14 3.29843 -0.00004 0.00015 -0.00011 0.00004 3.29847 R15 2.63180 -0.00013 0.00025 0.00000 0.00025 2.63205 R16 3.35503 -0.00003 0.00020 0.00023 0.00043 3.35545 R17 2.60763 0.00000 -0.00020 -0.00030 -0.00050 2.60712 R18 2.73407 0.00001 0.00006 0.00010 0.00016 2.73423 R19 2.67662 0.00004 0.00024 0.00042 0.00065 2.67727 R20 2.04868 0.00001 0.00001 0.00005 0.00007 2.04874 R21 2.60725 0.00001 -0.00003 -0.00002 -0.00005 2.60720 R22 3.32253 -0.00002 0.00007 0.00001 0.00009 3.32262 R23 3.29482 0.00020 -0.00031 0.00005 -0.00028 3.29454 R24 2.68910 0.00003 0.00004 0.00006 0.00011 2.68921 R25 2.05027 0.00000 0.00000 0.00001 0.00001 2.05028 R26 2.58412 -0.00002 0.00000 -0.00003 -0.00003 2.58409 R27 2.04945 0.00000 -0.00001 0.00000 -0.00001 2.04944 R28 3.27969 0.00003 -0.00014 -0.00003 -0.00017 3.27952 R29 2.04389 0.00000 0.00001 0.00000 0.00002 2.04391 A1 1.94773 -0.00005 0.00053 -0.00065 -0.00016 1.94757 A2 2.24360 0.00001 -0.00047 -0.00013 -0.00059 2.24301 A3 2.09185 0.00004 -0.00002 0.00077 0.00076 2.09261 A4 1.97140 -0.00005 -0.00054 0.00007 -0.00049 1.97091 A5 2.15379 -0.00005 -0.00004 -0.00085 -0.00089 2.15289 A6 2.15789 0.00010 0.00053 0.00078 0.00131 2.15920 A7 1.60327 0.00004 -0.00040 0.00067 0.00022 1.60350 A8 1.92041 0.00008 0.00128 0.00054 0.00180 1.92220 A9 2.13954 -0.00131 0.00281 -0.00057 0.00221 2.14176 A10 2.22305 0.00123 -0.00421 0.00002 -0.00421 2.21884 A11 1.98189 -0.00003 -0.00087 -0.00059 -0.00150 1.98039 A12 2.15766 0.00011 0.00100 0.00212 0.00306 2.16072 A13 2.14314 -0.00008 -0.00041 -0.00158 -0.00205 2.14109 A14 2.21025 0.00152 -0.00519 0.00012 -0.00509 2.20516 A15 2.12541 -0.00163 0.00361 -0.00105 0.00253 2.12795 A16 1.94739 0.00011 0.00154 0.00083 0.00237 1.94976 A17 1.95587 -0.00005 -0.00104 -0.00073 -0.00183 1.95403 A18 2.14730 -0.00006 -0.00026 -0.00159 -0.00196 2.14534 A19 2.17956 0.00011 0.00105 0.00196 0.00289 2.18244 A20 2.35262 0.00013 0.00032 0.00069 0.00100 2.35361 A21 1.99891 -0.00010 -0.00055 -0.00031 -0.00085 1.99806 A22 1.93151 -0.00003 0.00021 -0.00045 -0.00026 1.93126 A23 1.59065 0.00004 -0.00012 0.00038 0.00026 1.59090 A24 1.94678 -0.00004 0.00005 -0.00020 -0.00016 1.94663 A25 2.09201 0.00004 -0.00011 0.00005 -0.00006 2.09195 A26 2.24439 0.00001 0.00007 0.00015 0.00021 2.24461 A27 1.95785 -0.00002 0.00022 -0.00007 0.00015 1.95800 A28 2.14942 0.00000 -0.00001 0.00003 0.00002 2.14944 A29 2.17591 0.00002 -0.00021 0.00004 -0.00017 2.17574 A30 2.25060 0.00001 0.00005 0.00004 0.00009 2.25069 A31 2.11289 -0.00001 0.00002 -0.00003 -0.00001 2.11288 A32 1.91969 0.00000 -0.00007 -0.00001 -0.00008 1.91961 A33 1.99798 0.00005 -0.00035 0.00034 0.00000 1.99798 A34 1.93094 0.00002 0.00062 -0.00029 0.00031 1.93124 A35 2.35426 -0.00007 -0.00027 -0.00005 -0.00031 2.35396 A36 1.59157 0.00002 -0.00055 0.00038 -0.00021 1.59136 A37 1.98370 0.00000 0.00004 0.00001 0.00005 1.98374 A38 2.14524 0.00000 -0.00003 0.00000 -0.00003 2.14521 A39 2.15425 0.00001 -0.00002 -0.00001 -0.00002 2.15423 A40 1.97060 0.00000 -0.00003 -0.00003 -0.00006 1.97054 A41 2.15819 0.00001 0.00000 0.00001 0.00001 2.15820 A42 2.15440 -0.00001 0.00004 0.00002 0.00005 2.15445 A43 1.94866 -0.00001 0.00002 0.00003 0.00005 1.94871 A44 2.24372 0.00001 -0.00011 -0.00007 -0.00018 2.24354 A45 2.09081 0.00000 0.00009 0.00004 0.00013 2.09094 A46 1.60214 0.00001 0.00004 0.00000 0.00004 1.60218 D1 0.01189 -0.00003 0.00873 -0.00102 0.00770 0.01959 D2 3.13815 0.00002 0.00423 -0.00118 0.00304 3.14118 D3 -3.12765 -0.00002 0.00437 0.00214 0.00652 -3.12113 D4 -0.00139 0.00003 -0.00012 0.00198 0.00186 0.00046 D5 -0.01103 0.00005 -0.01102 0.00385 -0.00717 -0.01820 D6 3.12872 0.00003 -0.00709 0.00099 -0.00611 3.12261 D7 -0.00642 -0.00001 -0.00065 -0.00348 -0.00413 -0.01055 D8 3.10194 0.00007 -0.01215 -0.00535 -0.01754 3.08440 D9 -3.13263 -0.00006 0.00387 -0.00330 0.00058 -3.13206 D10 -0.02427 0.00002 -0.00764 -0.00517 -0.01283 -0.03711 D11 0.00730 -0.00005 0.01047 -0.00570 0.00477 0.01207 D12 3.12951 0.00001 0.00273 -0.00639 -0.00373 3.12578 D13 -0.00198 0.00004 -0.00754 0.00621 -0.00133 -0.00331 D14 -3.11066 -0.00004 0.00383 0.00799 0.01180 -3.09886 D15 -3.12303 0.00001 0.00061 0.00695 0.00755 -3.11548 D16 0.05148 -0.00007 0.01199 0.00873 0.02068 0.07215 D17 -2.79647 0.00039 0.04708 0.07753 0.12461 -2.67186 D18 0.36362 0.00040 0.05024 0.08501 0.13525 0.49888 D19 0.32221 0.00045 0.03797 0.07672 0.11468 0.43689 D20 -2.80088 0.00045 0.04112 0.08420 0.12533 -2.67555 D21 -3.12250 -0.00008 0.00165 -0.00337 -0.00173 -3.12423 D22 0.05043 -0.00007 0.01192 0.00871 0.02057 0.07099 D23 0.00217 -0.00010 -0.00122 -0.01022 -0.01144 -0.00927 D24 -3.10808 -0.00010 0.00905 0.00185 0.01086 -3.09723 D25 3.13060 0.00010 -0.00193 0.00600 0.00401 3.13461 D26 0.00498 0.00009 0.00085 0.01246 0.01331 0.01829 D27 -3.13166 0.00002 0.00271 0.00672 0.00943 -3.12222 D28 -0.01083 0.00006 0.00107 0.00160 0.00266 -0.00817 D29 -0.02209 0.00001 -0.00780 -0.00569 -0.01353 -0.03562 D30 3.09874 0.00005 -0.00944 -0.01081 -0.02030 3.07843 D31 3.12313 0.00000 -0.00298 -0.00811 -0.01110 3.11203 D32 0.00173 -0.00004 -0.00138 -0.00313 -0.00451 -0.00278 D33 -3.12719 0.00001 0.00237 0.00764 0.01001 -3.11718 D34 0.01442 0.00001 -0.00040 0.00786 0.00745 0.02188 D35 -0.00135 0.00004 0.00113 0.00377 0.00489 0.00355 D36 3.14027 0.00004 -0.00164 0.00400 0.00234 -3.14058 D37 -0.00175 0.00002 0.00135 0.00184 0.00319 0.00144 D38 3.14002 0.00000 0.00001 -0.00010 -0.00009 3.13993 D39 0.00130 0.00000 -0.00096 -0.00007 -0.00102 0.00028 D40 -3.13973 -0.00003 0.00005 -0.00272 -0.00266 3.14080 D41 -3.14049 0.00002 0.00053 0.00209 0.00262 -3.13787 D42 0.00167 -0.00001 0.00154 -0.00056 0.00098 0.00265 D43 0.00093 0.00003 0.00155 0.00409 0.00564 0.00657 D44 -3.14110 0.00003 0.00150 0.00318 0.00468 -3.13641 D45 -3.14045 0.00001 -0.00005 0.00178 0.00173 -3.13872 D46 0.00071 0.00000 -0.00009 0.00087 0.00078 0.00148 D47 0.00002 -0.00003 -0.00011 -0.00242 -0.00252 -0.00250 D48 3.14158 -0.00002 0.00356 -0.00271 0.00085 -3.14075 D49 3.14104 0.00001 -0.00113 0.00028 -0.00085 3.14019 D50 -0.00058 0.00001 0.00253 -0.00001 0.00252 0.00194 D51 3.14098 0.00000 -0.00026 -0.00051 -0.00077 3.14021 D52 -0.00009 0.00000 -0.00004 -0.00039 -0.00042 -0.00051 D53 -0.00022 0.00000 -0.00022 0.00032 0.00010 -0.00012 D54 -3.14129 0.00000 0.00001 0.00044 0.00045 -3.14084 D55 -3.14100 0.00000 0.00015 0.00044 0.00059 -3.14041 D56 0.00023 0.00000 0.00011 -0.00031 -0.00020 0.00003 D57 -0.01082 -0.00006 -0.00025 -0.01133 -0.01157 -0.02239 D58 3.13080 -0.00006 -0.00381 -0.01104 -0.01485 3.11595 D59 0.00009 0.00000 0.00024 -0.00015 0.00010 0.00018 D60 -3.14150 0.00000 0.00013 -0.00004 0.00009 -3.14141 D61 3.14115 0.00000 0.00001 -0.00027 -0.00026 3.14089 D62 -0.00043 0.00000 -0.00010 -0.00017 -0.00026 -0.00070 D63 0.00009 0.00000 -0.00015 -0.00010 -0.00025 -0.00015 D64 3.14128 0.00000 -0.00016 -0.00002 -0.00018 3.14110 D65 -3.14151 0.00000 -0.00004 -0.00020 -0.00024 3.14143 D66 -0.00032 0.00000 -0.00005 -0.00012 -0.00017 -0.00049 D67 -0.00019 0.00000 0.00002 0.00024 0.00026 0.00007 D68 -3.14141 0.00000 0.00003 0.00016 0.00019 -3.14122 Item Value Threshold Converged? Maximum Force 0.001632 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.324212 0.001800 NO RMS Displacement 0.058507 0.001200 NO Predicted change in Energy=-9.725484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.179419 -0.816414 -0.288843 2 6 0 5.995479 0.437779 0.228118 3 16 0 4.668084 -1.599122 -0.616324 4 6 0 3.760399 -0.224082 -0.017170 5 6 0 4.623492 0.774165 0.390571 6 1 0 6.813190 1.095572 0.502383 7 6 0 2.311426 -0.184308 -0.011320 8 6 0 1.523166 0.948908 -0.068398 9 6 0 0.143130 0.636736 -0.021016 10 16 0 -1.332230 1.567881 -0.075530 11 6 0 -2.311064 0.088883 0.009969 12 6 0 -1.519485 -1.039044 0.077529 13 6 0 -3.755108 0.179517 0.006329 14 6 0 -0.138095 -0.724897 0.061533 15 1 0 1.931751 1.944607 -0.189219 16 1 0 4.278294 1.701895 0.832375 17 16 0 1.335520 -1.654812 0.117631 18 6 0 -4.553577 1.302454 -0.064004 19 6 0 -5.947068 1.014430 -0.045416 20 6 0 -6.212714 -0.324296 0.039080 21 16 0 -4.754848 -1.263965 0.097638 22 1 0 -4.151952 2.308297 -0.128187 23 1 0 -6.718705 1.775003 -0.093143 24 1 0 -1.922686 -2.043686 0.136730 25 1 0 7.108516 -1.329514 -0.496986 26 1 0 -7.173454 -0.820066 0.071050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368971 0.000000 3 S 1.733208 2.573718 0.000000 4 C 2.505258 2.343887 1.753172 0.000000 5 C 2.326468 1.421933 2.578433 1.381187 0.000000 6 H 2.164116 1.084696 3.621376 3.366148 2.215983 7 C 3.929115 3.743870 2.814527 1.449531 2.534923 8 C 4.984541 4.511181 4.084506 2.526607 3.138982 9 C 6.214513 5.861028 5.082191 3.718288 4.501326 10 S 7.883859 7.420556 6.806331 5.399019 6.026430 11 C 8.543837 8.316728 7.207642 6.079584 6.978720 12 C 7.710831 7.660181 6.251491 5.343249 6.412636 13 C 9.988685 9.756527 8.631420 7.526373 8.408459 14 C 6.327884 6.245021 4.931847 3.931319 5.002816 15 H 5.067134 4.354146 4.497550 2.841965 2.991916 16 H 3.348625 2.216267 3.625932 2.167793 1.083991 17 S 4.932696 5.109439 3.412884 2.818724 4.096973 18 C 10.942456 10.588464 9.683141 8.453088 9.203495 19 C 12.266333 11.959589 10.947056 9.786196 10.582276 20 C 12.406235 12.233416 10.974812 9.973775 10.897409 21 S 10.950245 10.884966 9.455883 8.579276 9.601721 22 H 10.794761 10.324541 9.659153 8.308464 8.923626 23 H 13.157330 12.788348 11.887699 10.668352 11.396538 24 H 8.205572 8.298394 6.648532 5.969263 7.131421 25 H 1.081581 2.210871 2.458178 3.558383 3.374695 26 H 13.357723 13.229801 11.887028 10.950440 11.908468 6 7 8 9 10 6 H 0.000000 7 C 4.708276 0.000000 8 C 5.322749 1.381590 0.000000 9 C 6.706279 2.318560 1.415696 0.000000 10 S 8.179543 4.043578 2.921723 1.745477 0.000000 11 C 9.192818 4.630605 3.930280 2.514790 1.775630 12 C 8.612234 3.926112 3.637441 2.362677 2.618120 13 C 10.619517 6.077460 5.334578 3.925054 2.793670 14 C 7.199223 2.509521 2.361841 1.392820 2.588741 15 H 5.002761 2.169811 1.083031 2.222157 3.287616 16 H 2.627207 2.852745 2.994847 4.354586 5.685088 17 S 6.141459 1.769577 2.617093 2.586931 4.188073 18 C 11.382749 7.024351 6.087020 4.743846 3.232284 19 C 12.772269 8.345110 7.470557 6.101947 4.648005 20 C 13.111249 8.525438 7.840691 6.428370 5.235703 21 S 11.813159 7.149109 6.658666 5.255181 4.445633 22 H 11.050007 6.928348 5.835965 4.610133 2.915788 23 H 13.562022 9.240609 8.283205 6.955977 5.390484 24 H 9.290004 4.626760 4.568543 3.387793 3.665666 25 H 2.639508 4.955748 6.047399 7.253227 8.934132 26 H 14.123807 9.506520 8.875805 7.460774 6.312185 11 12 13 14 15 11 C 0.000000 12 C 1.379630 0.000000 13 C 1.446890 2.547149 0.000000 14 C 2.320925 1.416751 3.728779 0.000000 15 H 4.635176 4.569941 5.957696 3.387239 0.000000 16 H 6.833578 6.457305 8.218000 5.097843 2.570764 17 S 4.043468 2.920930 5.412175 1.743396 3.661347 18 C 2.550900 3.835147 1.379669 4.860287 6.518245 19 C 3.752364 4.882147 2.346156 6.064723 7.934840 20 C 3.923574 4.747498 2.508930 6.087855 8.457679 21 S 2.794631 3.243233 1.758254 4.648258 7.422117 22 H 2.886825 4.263437 2.169627 5.034611 6.094870 23 H 4.720268 5.914378 3.367250 7.041154 8.652651 24 H 2.171348 1.084149 2.883991 2.220276 5.556024 25 H 9.539253 8.651986 10.979473 7.293208 6.132984 26 H 4.946995 5.658211 3.562085 7.036010 9.519239 16 17 18 19 20 16 H 0.000000 17 S 4.520870 0.000000 18 C 8.886225 6.592410 0.000000 19 C 10.285969 7.758062 1.423067 0.000000 20 C 10.714290 7.665003 2.325871 1.367440 0.000000 21 S 9.535922 6.102928 2.579368 2.575449 1.735448 22 H 8.506436 6.773405 1.084962 2.214358 3.347426 23 H 11.036118 8.756631 2.216287 1.084514 2.163461 24 H 7.277736 3.281385 4.261282 5.057756 4.622789 25 H 4.355089 5.814728 11.963241 13.272011 13.369854 26 H 11.750848 8.549948 3.374476 2.209743 1.081588 21 22 23 24 25 21 S 0.000000 22 H 3.629812 0.000000 23 H 3.623321 2.621802 0.000000 24 H 2.937794 4.896893 6.134901 0.000000 25 H 11.878438 11.839250 14.177205 9.081534 0.000000 26 H 2.459148 4.353829 2.639723 5.391857 14.302338 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.213584 -0.233206 -0.145875 2 6 0 5.941586 1.028232 0.311151 3 16 0 4.760818 -1.125688 -0.457250 4 6 0 3.757607 0.213131 0.066910 5 6 0 4.548476 1.282186 0.440175 6 1 0 6.711075 1.749015 0.565955 7 6 0 2.309148 0.159449 0.051966 8 6 0 1.451059 1.235721 -0.066829 9 6 0 0.093225 0.837477 -0.023405 10 16 0 -1.437591 1.668033 -0.139465 11 6 0 -2.321099 0.134166 0.000271 12 6 0 -1.460205 -0.936153 0.129339 13 6 0 -3.767740 0.131084 -0.026398 14 6 0 -0.101648 -0.534457 0.117194 15 1 0 1.797024 2.249372 -0.227373 16 1 0 4.137646 2.204408 0.834840 17 16 0 1.427322 -1.363828 0.234757 18 6 0 -4.635147 1.195859 -0.158100 19 6 0 -6.007490 0.819539 -0.144710 20 6 0 -6.188313 -0.528465 -0.003003 21 16 0 -4.674473 -1.368469 0.117255 22 1 0 -4.297681 2.221692 -0.262621 23 1 0 -6.825315 1.525805 -0.237027 24 1 0 -1.799241 -1.961112 0.228809 25 1 0 7.176797 -0.693969 -0.318317 26 1 0 -7.115778 -1.083344 0.038857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2830912 0.1095556 0.1015729 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.7837530327 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.67D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002133 0.000025 0.000145 Ang= -0.24 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03060012 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164972 0.000622903 -0.000281282 2 6 0.000560747 -0.000512158 0.000225408 3 16 -0.000355685 -0.001208092 -0.000172689 4 6 0.000116130 0.001727800 0.000624918 5 6 -0.000228164 -0.001317753 0.000377776 6 1 -0.000013202 -0.000045773 0.000076506 7 6 0.000105363 0.002422679 0.000437129 8 6 -0.000066000 -0.001276143 -0.001301951 9 6 -0.000484683 -0.000214915 0.000156682 10 16 -0.000007569 -0.000123186 -0.000203094 11 6 0.000089231 0.000186572 0.000254800 12 6 0.000029998 -0.000103725 0.000135328 13 6 -0.000088485 -0.000039526 -0.000054519 14 6 -0.000249701 0.000280571 0.000171247 15 1 0.000210949 0.000200757 0.000461385 16 1 -0.000190454 0.000334277 -0.000361472 17 16 0.000322598 -0.001042749 -0.000374385 18 6 0.000025662 0.000017075 -0.000043666 19 6 0.000015754 -0.000022974 0.000038922 20 6 -0.000064501 0.000069903 -0.000028862 21 16 0.000080715 -0.000006911 0.000038283 22 1 0.000001786 -0.000000508 -0.000002749 23 1 -0.000005395 -0.000001367 0.000009443 24 1 0.000002017 0.000004736 -0.000032316 25 1 0.000016645 0.000063517 -0.000136741 26 1 0.000011272 -0.000015010 -0.000014100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422679 RMS 0.000507687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002077075 RMS 0.000363556 Search for a local minimum. Step number 5 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.01D-04 DEPred=-9.73D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 6.0629D-01 7.7395D-01 Trust test= 1.04D+00 RLast= 2.58D-01 DXMaxT set to 6.06D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00243 0.01460 0.01472 0.01572 0.01623 Eigenvalues --- 0.01696 0.01700 0.01716 0.01722 0.01847 Eigenvalues --- 0.01918 0.01975 0.01997 0.02020 0.02082 Eigenvalues --- 0.02104 0.02126 0.02131 0.02209 0.02240 Eigenvalues --- 0.02270 0.02337 0.04292 0.15926 0.15973 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.22128 0.22183 0.23611 0.23705 Eigenvalues --- 0.23779 0.24090 0.24989 0.24991 0.25000 Eigenvalues --- 0.25000 0.25586 0.27881 0.28165 0.29188 Eigenvalues --- 0.29335 0.30326 0.30408 0.31061 0.31165 Eigenvalues --- 0.33821 0.35401 0.35440 0.35454 0.35455 Eigenvalues --- 0.35501 0.35705 0.35805 0.35808 0.38677 Eigenvalues --- 0.39320 0.40758 0.40934 0.41414 0.42247 Eigenvalues --- 0.42749 0.46465 0.46708 0.47615 0.48896 Eigenvalues --- 0.50175 0.51263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.33604351D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01458 0.02409 -0.06140 -0.27672 0.29946 Iteration 1 RMS(Cart)= 0.01758805 RMS(Int)= 0.00011489 Iteration 2 RMS(Cart)= 0.00018608 RMS(Int)= 0.00002958 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58698 -0.00026 -0.00033 -0.00006 -0.00038 2.58660 R2 3.27529 0.00032 0.00077 0.00005 0.00084 3.27612 R3 2.04389 0.00001 0.00001 0.00004 0.00005 2.04394 R4 2.68706 0.00051 0.00029 0.00089 0.00117 2.68823 R5 2.04978 -0.00002 -0.00006 0.00000 -0.00005 2.04972 R6 3.31302 0.00076 -0.00049 0.00239 0.00189 3.31491 R7 2.61007 -0.00077 -0.00011 -0.00130 -0.00142 2.60864 R8 2.73922 0.00008 -0.00164 0.00218 0.00054 2.73975 R9 2.04845 0.00020 0.00022 0.00025 0.00047 2.04891 R10 2.61083 -0.00075 0.00014 -0.00151 -0.00139 2.60944 R11 3.34402 0.00067 -0.00070 0.00232 0.00162 3.34563 R12 2.67528 0.00049 0.00002 0.00118 0.00119 2.67647 R13 2.04663 0.00021 0.00024 0.00024 0.00049 2.04712 R14 3.29847 -0.00005 -0.00003 -0.00013 -0.00017 3.29830 R15 2.63205 -0.00012 -0.00025 0.00007 -0.00018 2.63187 R16 3.35545 -0.00010 -0.00021 -0.00004 -0.00025 3.35520 R17 2.60712 0.00005 0.00015 -0.00013 0.00002 2.60715 R18 2.73423 0.00002 -0.00001 0.00008 0.00008 2.73430 R19 2.67727 -0.00004 -0.00011 0.00014 0.00003 2.67730 R20 2.04874 -0.00001 0.00001 -0.00001 -0.00001 2.04874 R21 2.60720 -0.00001 0.00003 -0.00006 -0.00002 2.60717 R22 3.32262 -0.00004 -0.00008 -0.00004 -0.00011 3.32251 R23 3.29454 0.00020 0.00060 -0.00001 0.00060 3.29514 R24 2.68921 0.00001 0.00006 -0.00004 0.00002 2.68923 R25 2.05028 0.00000 0.00000 -0.00001 0.00000 2.05028 R26 2.58409 -0.00002 -0.00003 0.00000 -0.00003 2.58406 R27 2.04944 0.00000 0.00000 0.00001 0.00000 2.04944 R28 3.27952 0.00005 0.00008 0.00004 0.00012 3.27964 R29 2.04391 0.00000 0.00000 -0.00001 -0.00001 2.04390 A1 1.94757 0.00004 0.00049 -0.00042 0.00007 1.94764 A2 2.24301 -0.00004 -0.00010 -0.00011 -0.00023 2.24278 A3 2.09261 0.00000 -0.00037 0.00053 0.00015 2.09276 A4 1.97091 0.00002 -0.00041 0.00049 0.00009 1.97100 A5 2.15289 -0.00001 0.00010 -0.00027 -0.00015 2.15274 A6 2.15920 -0.00001 0.00034 -0.00025 0.00011 2.15931 A7 1.60350 -0.00020 -0.00049 0.00008 -0.00041 1.60309 A8 1.92220 0.00007 0.00053 -0.00041 0.00012 1.92232 A9 2.14176 -0.00171 -0.00524 0.00012 -0.00508 2.13668 A10 2.21884 0.00165 0.00473 0.00023 0.00499 2.22383 A11 1.98039 0.00008 -0.00004 0.00018 0.00016 1.98055 A12 2.16072 0.00009 -0.00034 0.00143 0.00116 2.16188 A13 2.14109 -0.00016 0.00040 -0.00155 -0.00109 2.14000 A14 2.20516 0.00208 0.00571 0.00067 0.00642 2.21158 A15 2.12795 -0.00207 -0.00632 0.00014 -0.00614 2.12181 A16 1.94976 0.00000 0.00062 -0.00075 -0.00015 1.94962 A17 1.95403 0.00011 -0.00013 0.00045 0.00031 1.95434 A18 2.14534 -0.00017 0.00045 -0.00147 -0.00097 2.14437 A19 2.18244 0.00009 -0.00029 0.00152 0.00129 2.18374 A20 2.35361 -0.00003 0.00025 -0.00028 0.00001 2.35362 A21 1.99806 0.00003 -0.00043 0.00059 0.00018 1.99823 A22 1.93126 0.00000 0.00020 -0.00036 -0.00014 1.93111 A23 1.59090 0.00001 -0.00010 0.00023 0.00012 1.59102 A24 1.94663 0.00001 0.00001 0.00001 0.00002 1.94665 A25 2.09195 0.00003 0.00007 0.00002 0.00008 2.09203 A26 2.24461 -0.00004 -0.00008 -0.00002 -0.00010 2.24451 A27 1.95800 -0.00006 0.00002 -0.00022 -0.00020 1.95781 A28 2.14944 0.00003 -0.00003 0.00013 0.00010 2.14954 A29 2.17574 0.00003 0.00001 0.00009 0.00010 2.17584 A30 2.25069 0.00000 0.00004 -0.00003 0.00001 2.25070 A31 2.11288 -0.00003 -0.00003 -0.00008 -0.00011 2.11277 A32 1.91961 0.00003 -0.00001 0.00011 0.00010 1.91971 A33 1.99798 0.00005 -0.00013 0.00035 0.00020 1.99818 A34 1.93124 -0.00007 0.00057 -0.00079 -0.00022 1.93102 A35 2.35396 0.00002 -0.00043 0.00045 0.00002 2.35398 A36 1.59136 -0.00006 -0.00056 0.00067 0.00009 1.59145 A37 1.98374 -0.00002 -0.00001 -0.00005 -0.00006 1.98368 A38 2.14521 0.00001 -0.00002 0.00005 0.00003 2.14524 A39 2.15423 0.00001 0.00003 0.00001 0.00004 2.15426 A40 1.97054 0.00001 0.00003 -0.00001 0.00002 1.97056 A41 2.15820 0.00000 0.00003 -0.00001 0.00002 2.15822 A42 2.15445 -0.00001 -0.00006 0.00001 -0.00004 2.15440 A43 1.94871 -0.00001 -0.00005 0.00004 -0.00001 1.94869 A44 2.24354 0.00002 0.00007 0.00003 0.00010 2.24364 A45 2.09094 -0.00002 -0.00002 -0.00007 -0.00009 2.09085 A46 1.60218 -0.00001 0.00004 -0.00009 -0.00005 1.60213 D1 0.01959 -0.00030 -0.00537 0.00323 -0.00215 0.01744 D2 3.14118 -0.00011 -0.00077 0.00156 0.00079 -3.14121 D3 -3.12113 -0.00014 -0.00336 0.00111 -0.00227 -3.12340 D4 0.00046 0.00005 0.00123 -0.00057 0.00067 0.00113 D5 -0.01820 0.00030 0.00533 -0.00404 0.00130 -0.01690 D6 3.12261 0.00016 0.00352 -0.00212 0.00140 3.12401 D7 -0.01055 0.00013 0.00242 -0.00031 0.00213 -0.00842 D8 3.08440 0.00034 0.00695 0.00099 0.00800 3.09241 D9 -3.13206 -0.00006 -0.00218 0.00138 -0.00082 -3.13288 D10 -0.03711 0.00015 0.00234 0.00268 0.00506 -0.03205 D11 0.01207 -0.00023 -0.00390 0.00381 -0.00010 0.01197 D12 3.12578 -0.00006 -0.00058 0.00159 0.00117 3.12695 D13 -0.00331 0.00010 0.00161 -0.00271 -0.00110 -0.00441 D14 -3.09886 -0.00012 -0.00288 -0.00408 -0.00696 -3.10582 D15 -3.11548 -0.00001 -0.00197 -0.00036 -0.00224 -3.11772 D16 0.07215 -0.00022 -0.00647 -0.00173 -0.00810 0.06406 D17 -2.67186 0.00018 -0.00497 0.03231 0.02734 -2.64452 D18 0.49888 -0.00003 -0.00908 0.02934 0.02023 0.51911 D19 0.43689 0.00033 -0.00100 0.02968 0.02871 0.46560 D20 -2.67555 0.00013 -0.00511 0.02671 0.02160 -2.65395 D21 -3.12423 0.00018 -0.00187 0.00805 0.00626 -3.11797 D22 0.07099 -0.00022 -0.00633 -0.00188 -0.00811 0.06288 D23 -0.00927 0.00033 0.00190 0.01078 0.01268 0.00341 D24 -3.09723 -0.00007 -0.00255 0.00084 -0.00169 -3.09892 D25 3.13461 -0.00014 -0.00061 -0.00690 -0.00737 3.12724 D26 0.01829 -0.00035 -0.00411 -0.00950 -0.01362 0.00467 D27 -3.12222 -0.00017 -0.00245 -0.00434 -0.00680 -3.12903 D28 -0.00817 -0.00012 0.00216 -0.00667 -0.00450 -0.01267 D29 -0.03562 0.00023 0.00209 0.00574 0.00787 -0.02775 D30 3.07843 0.00028 0.00670 0.00340 0.01017 3.08860 D31 3.11203 0.00014 0.00442 0.00187 0.00630 3.11833 D32 -0.00278 0.00009 -0.00006 0.00413 0.00406 0.00128 D33 -3.11718 -0.00012 -0.00352 -0.00178 -0.00531 -3.12250 D34 0.02188 -0.00015 -0.00525 -0.00062 -0.00588 0.01600 D35 0.00355 -0.00009 -0.00002 -0.00355 -0.00357 -0.00002 D36 -3.14058 -0.00011 -0.00174 -0.00240 -0.00413 3.13847 D37 0.00144 -0.00008 0.00014 -0.00386 -0.00372 -0.00228 D38 3.13993 -0.00001 0.00007 -0.00098 -0.00091 3.13902 D39 0.00028 0.00005 -0.00018 0.00255 0.00238 0.00266 D40 3.14080 0.00007 0.00039 0.00216 0.00255 -3.13984 D41 -3.13787 -0.00003 -0.00010 -0.00064 -0.00074 -3.13861 D42 0.00265 0.00000 0.00047 -0.00103 -0.00057 0.00208 D43 0.00657 -0.00001 0.00006 0.00061 0.00067 0.00724 D44 -3.13641 -0.00001 0.00016 0.00057 0.00073 -3.13568 D45 -3.13872 0.00007 -0.00002 0.00404 0.00401 -3.13471 D46 0.00148 0.00008 0.00008 0.00400 0.00407 0.00556 D47 -0.00250 0.00003 0.00013 0.00063 0.00076 -0.00174 D48 -3.14075 0.00006 0.00241 -0.00089 0.00151 -3.13924 D49 3.14019 0.00000 -0.00045 0.00103 0.00058 3.14077 D50 0.00194 0.00003 0.00183 -0.00049 0.00133 0.00327 D51 3.14021 0.00001 0.00007 0.00002 0.00009 3.14030 D52 -0.00051 0.00000 0.00002 0.00007 0.00009 -0.00042 D53 -0.00012 0.00000 -0.00003 0.00006 0.00003 -0.00009 D54 -3.14084 0.00000 -0.00007 0.00011 0.00004 -3.14080 D55 -3.14041 0.00000 -0.00005 0.00029 0.00024 -3.14018 D56 0.00003 0.00001 0.00004 0.00025 0.00029 0.00032 D57 -0.02239 0.00028 0.00522 0.00564 0.01086 -0.01153 D58 3.11595 0.00025 0.00301 0.00713 0.01013 3.12608 D59 0.00018 -0.00001 0.00000 -0.00046 -0.00046 -0.00028 D60 -3.14141 0.00000 0.00002 -0.00006 -0.00004 -3.14145 D61 3.14089 -0.00001 0.00004 -0.00051 -0.00046 3.14043 D62 -0.00070 0.00000 0.00007 -0.00011 -0.00004 -0.00074 D63 -0.00015 0.00002 0.00003 0.00064 0.00067 0.00052 D64 3.14110 0.00001 0.00007 0.00030 0.00037 3.14148 D65 3.14143 0.00001 0.00000 0.00025 0.00025 -3.14150 D66 -0.00049 0.00000 0.00004 -0.00009 -0.00005 -0.00054 D67 0.00007 -0.00001 -0.00004 -0.00052 -0.00055 -0.00048 D68 -3.14122 -0.00001 -0.00007 -0.00021 -0.00028 -3.14150 Item Value Threshold Converged? Maximum Force 0.002077 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.077622 0.001800 NO RMS Displacement 0.017552 0.001200 NO Predicted change in Energy=-2.925704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.177311 -0.820774 -0.289889 2 6 0 6.000218 0.423559 0.252148 3 16 0 4.661488 -1.585180 -0.641324 4 6 0 3.761139 -0.214014 -0.019710 5 6 0 4.629411 0.768376 0.412275 6 1 0 6.821547 1.069362 0.543459 7 6 0 2.312006 -0.169714 -0.022757 8 6 0 1.520789 0.959769 -0.093485 9 6 0 0.140968 0.644308 -0.042958 10 16 0 -1.336676 1.571456 -0.100693 11 6 0 -2.311823 0.091467 0.004699 12 6 0 -1.517537 -1.034350 0.075844 13 6 0 -3.756104 0.178937 0.007668 14 6 0 -0.136959 -0.717244 0.049872 15 1 0 1.928241 1.956373 -0.212971 16 1 0 4.287721 1.692569 0.864696 17 16 0 1.339332 -1.643709 0.102462 18 6 0 -4.557419 1.299312 -0.070468 19 6 0 -5.950142 1.008402 -0.041366 20 6 0 -6.212305 -0.329948 0.058331 21 16 0 -4.751959 -1.265695 0.119736 22 1 0 -4.158401 2.305283 -0.147585 23 1 0 -6.723775 1.766684 -0.093109 24 1 0 -1.918216 -2.039409 0.144282 25 1 0 7.103715 -1.336309 -0.504073 26 1 0 -7.171688 -0.827592 0.100296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368770 0.000000 3 S 1.733650 2.574009 0.000000 4 C 2.505801 2.343903 1.754173 0.000000 5 C 2.326892 1.422551 2.578822 1.380434 0.000000 6 H 2.163821 1.084668 3.621623 3.366052 2.216588 7 C 3.928845 3.745725 2.811803 1.449814 2.537643 8 C 4.989199 4.524629 4.079324 2.530293 3.155306 9 C 6.216501 5.870829 5.075801 3.720605 4.513175 10 S 7.887875 7.434527 6.799604 5.402054 6.041711 11 C 8.543088 8.322352 7.201080 6.080689 6.986061 12 C 7.706495 7.659845 6.244845 5.342893 6.414669 13 C 9.988028 9.762450 8.624914 7.527556 8.415937 14 C 6.324253 6.245582 4.925054 3.931063 5.005666 15 H 5.076717 4.375711 4.494076 2.847358 3.016386 16 H 3.349703 2.217712 3.626491 2.166685 1.084237 17 S 4.923130 5.100967 3.404903 2.814979 4.091303 18 C 10.944283 10.598808 9.676487 8.455244 9.214813 19 C 12.267142 11.968262 10.940444 9.787940 10.591995 20 C 12.404224 12.237282 10.968341 9.974424 10.902954 21 S 10.945990 10.884871 9.449564 8.578946 9.603807 22 H 10.799048 10.339159 9.652457 8.311578 8.938745 23 H 13.159471 12.799343 11.881066 10.670613 11.408193 24 H 8.198240 8.293338 6.641988 5.967750 7.129299 25 H 1.081607 2.210591 2.458709 3.559068 3.375140 26 H 13.354703 13.232066 11.880572 10.950690 11.912615 6 7 8 9 10 6 H 0.000000 7 C 4.710825 0.000000 8 C 5.340013 1.380855 0.000000 9 C 6.719724 2.318716 1.416325 0.000000 10 S 8.199002 4.043591 2.922212 1.745385 0.000000 11 C 9.201357 4.631280 3.930967 2.514773 1.775496 12 C 8.613047 3.927176 3.638215 2.362762 2.618034 13 C 10.628575 6.078193 5.335309 3.925086 2.793650 14 C 7.201139 2.510477 2.362426 1.392726 2.588463 15 H 5.030250 2.168803 1.083289 2.223683 3.289446 16 H 2.629040 2.856418 3.018446 4.372442 5.707932 17 S 6.132692 1.770434 2.617140 2.586938 4.188028 18 C 11.397835 7.024906 6.087728 4.743904 3.232361 19 C 12.785217 8.345741 7.471271 6.101982 4.648077 20 C 13.117725 8.526202 7.841375 6.428337 5.235684 21 S 11.814316 7.149900 6.659243 5.255027 4.445466 22 H 11.070876 6.928734 5.836654 4.610245 2.915961 23 H 13.578189 9.241207 8.283957 6.956072 5.390640 24 H 9.284786 4.628006 4.569285 3.387866 3.665590 25 H 2.638976 4.955107 6.050589 7.253642 8.936332 26 H 14.128179 9.507281 8.876450 7.460694 6.312146 11 12 13 14 15 11 C 0.000000 12 C 1.379643 0.000000 13 C 1.446930 2.547135 0.000000 14 C 2.320794 1.416765 3.728689 0.000000 15 H 4.637176 4.571786 5.959844 3.388565 0.000000 16 H 6.845225 6.462151 8.229744 5.103816 2.607317 17 S 4.043676 2.921254 5.412438 1.743714 3.661544 18 C 2.550930 3.835136 1.379656 4.860189 6.520416 19 C 3.752368 4.882066 2.346108 6.064592 7.937067 20 C 3.923549 4.747351 2.508876 6.087684 8.459868 21 S 2.794527 3.242982 1.758194 4.647999 7.424115 22 H 2.886871 4.263477 2.169630 5.034546 6.096985 23 H 4.720301 5.914326 3.367220 7.041056 8.654925 24 H 2.171415 1.084146 2.884017 2.220340 5.557800 25 H 9.536757 8.646009 10.976954 7.288173 6.141012 26 H 4.946929 5.657984 3.562008 7.035775 9.521414 16 17 18 19 20 16 H 0.000000 17 S 4.517162 0.000000 18 C 8.903128 6.592643 0.000000 19 C 10.300625 7.758274 1.423079 0.000000 20 C 10.723402 7.665190 2.325882 1.367424 0.000000 21 S 9.540550 6.103033 2.579395 2.575483 1.735513 22 H 8.528605 6.773635 1.084961 2.214389 3.347442 23 H 11.053322 8.756867 2.216314 1.084516 2.163423 24 H 7.277384 3.281759 4.261287 5.057672 4.622645 25 H 4.356312 5.804352 11.963133 13.270831 13.365832 26 H 11.758128 8.550059 3.374505 2.209777 1.081585 21 22 23 24 25 21 S 0.000000 22 H 3.629828 0.000000 23 H 3.623352 2.621870 0.000000 24 H 2.937573 4.896935 6.134826 0.000000 25 H 11.872284 11.841602 14.177339 9.072484 0.000000 26 H 2.459147 4.353878 2.639753 5.391605 14.297244 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.212348 -0.243505 -0.135511 2 6 0 5.947509 1.008579 0.349956 3 16 0 4.754248 -1.117495 -0.475550 4 6 0 3.758314 0.218066 0.073556 5 6 0 4.555067 1.271309 0.475379 6 1 0 6.721157 1.717312 0.625037 7 6 0 2.309550 0.169298 0.047758 8 6 0 1.449667 1.241824 -0.082811 9 6 0 0.091951 0.841038 -0.038635 10 16 0 -1.440278 1.668405 -0.157408 11 6 0 -2.321328 0.134729 -0.002564 12 6 0 -1.458621 -0.933927 0.128309 13 6 0 -3.768088 0.129568 -0.024137 14 6 0 -0.100675 -0.530422 0.108603 15 1 0 1.795123 2.256584 -0.239134 16 1 0 4.147807 2.189890 0.882709 17 16 0 1.430249 -1.357411 0.222188 18 6 0 -4.637344 1.192054 -0.161861 19 6 0 -6.009124 0.814022 -0.140328 20 6 0 -6.187607 -0.533006 0.013000 21 16 0 -4.672156 -1.369900 0.135560 22 1 0 -4.301622 2.217392 -0.276382 23 1 0 -6.828260 1.518359 -0.235730 24 1 0 -1.795910 -1.958825 0.234096 25 1 0 7.173089 -0.707182 -0.313994 26 1 0 -7.114100 -1.088872 0.062500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841165 0.1095241 0.1016145 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8174358207 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000536 -0.000053 -0.000007 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03066741 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042033 0.000443024 -0.000185267 2 6 0.000336034 -0.000270776 0.000017986 3 16 -0.000082452 -0.000906490 -0.000036159 4 6 0.000075826 0.001166300 0.000153737 5 6 -0.000245762 -0.000806871 0.000252865 6 1 -0.000022200 -0.000017697 0.000104973 7 6 -0.000006501 0.001509099 -0.000416719 8 6 0.000052554 -0.000737059 -0.000225636 9 6 -0.000263721 -0.000127558 -0.000058561 10 16 -0.000023331 -0.000028815 0.000092795 11 6 0.000100614 0.000130047 -0.000059754 12 6 0.000001977 -0.000041725 -0.000010718 13 6 -0.000067082 -0.000019817 -0.000020684 14 6 0.000061688 0.000171766 -0.000151349 15 1 0.000069417 0.000104145 0.000312359 16 1 -0.000057573 0.000154248 -0.000169674 17 16 0.000057861 -0.000803865 0.000460725 18 6 0.000021088 0.000005292 -0.000001014 19 6 0.000004553 -0.000015430 -0.000020788 20 6 -0.000032373 0.000036522 0.000011017 21 16 0.000037892 0.000007031 0.000009483 22 1 0.000000070 -0.000000615 0.000004900 23 1 -0.000002462 0.000000267 0.000002055 24 1 0.000010369 0.000008862 0.000005955 25 1 0.000009957 0.000047105 -0.000071760 26 1 0.000005591 -0.000006992 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509099 RMS 0.000314415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033786 RMS 0.000191195 Search for a local minimum. Step number 6 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.73D-05 DEPred=-2.93D-05 R= 2.30D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 1.0197D+00 1.8989D-01 Trust test= 2.30D+00 RLast= 6.33D-02 DXMaxT set to 6.06D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.01467 0.01476 0.01572 0.01644 Eigenvalues --- 0.01691 0.01698 0.01717 0.01719 0.01856 Eigenvalues --- 0.01900 0.01980 0.01997 0.02046 0.02081 Eigenvalues --- 0.02102 0.02120 0.02130 0.02145 0.02252 Eigenvalues --- 0.02270 0.03275 0.03978 0.15906 0.15983 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.19232 0.22128 0.22213 0.23616 Eigenvalues --- 0.23710 0.23779 0.24117 0.24993 0.25000 Eigenvalues --- 0.25000 0.25011 0.25857 0.27886 0.28382 Eigenvalues --- 0.29191 0.30313 0.30369 0.30499 0.31137 Eigenvalues --- 0.31166 0.35397 0.35401 0.35454 0.35455 Eigenvalues --- 0.35495 0.35501 0.35805 0.35806 0.38676 Eigenvalues --- 0.39576 0.40757 0.40889 0.41333 0.41995 Eigenvalues --- 0.42735 0.46465 0.46534 0.47343 0.48243 Eigenvalues --- 0.50157 0.50178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.42949681D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14152 0.11025 -1.23381 0.62741 0.35463 Iteration 1 RMS(Cart)= 0.01123396 RMS(Int)= 0.00004517 Iteration 2 RMS(Cart)= 0.00006552 RMS(Int)= 0.00001441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58660 -0.00019 -0.00053 -0.00003 -0.00055 2.58605 R2 3.27612 0.00016 0.00080 0.00008 0.00089 3.27701 R3 2.04394 0.00000 0.00006 -0.00009 -0.00003 2.04391 R4 2.68823 0.00020 0.00104 -0.00047 0.00056 2.68879 R5 2.04972 0.00000 -0.00010 0.00012 0.00002 2.04975 R6 3.31491 0.00057 0.00221 0.00123 0.00344 3.31835 R7 2.60864 -0.00053 -0.00092 -0.00075 -0.00168 2.60697 R8 2.73975 -0.00002 0.00044 -0.00046 -0.00002 2.73973 R9 2.04891 0.00008 0.00039 0.00001 0.00040 2.04931 R10 2.60944 -0.00055 -0.00083 -0.00099 -0.00183 2.60761 R11 3.34563 0.00057 0.00222 0.00143 0.00365 3.34929 R12 2.67647 0.00011 0.00085 -0.00050 0.00034 2.67680 R13 2.04712 0.00009 0.00041 0.00003 0.00044 2.04756 R14 3.29830 -0.00002 -0.00021 0.00011 -0.00010 3.29820 R15 2.63187 -0.00008 -0.00032 0.00008 -0.00025 2.63162 R16 3.35520 -0.00010 -0.00019 -0.00036 -0.00055 3.35466 R17 2.60715 0.00004 0.00013 0.00008 0.00021 2.60736 R18 2.73430 0.00003 -0.00002 0.00012 0.00010 2.73440 R19 2.67730 -0.00001 -0.00011 -0.00004 -0.00015 2.67715 R20 2.04874 -0.00001 0.00000 -0.00006 -0.00005 2.04868 R21 2.60717 -0.00001 0.00003 -0.00006 -0.00003 2.60714 R22 3.32251 -0.00003 -0.00009 -0.00005 -0.00014 3.32237 R23 3.29514 0.00010 0.00048 0.00013 0.00061 3.29575 R24 2.68923 0.00001 -0.00001 0.00002 0.00002 2.68925 R25 2.05028 0.00000 0.00000 -0.00002 -0.00001 2.05027 R26 2.58406 -0.00001 -0.00002 -0.00001 -0.00002 2.58403 R27 2.04944 0.00000 0.00001 0.00000 0.00000 2.04944 R28 3.27964 0.00002 0.00015 -0.00003 0.00012 3.27976 R29 2.04390 0.00000 -0.00001 0.00001 -0.00001 2.04389 A1 1.94764 0.00011 -0.00066 0.00157 0.00094 1.94859 A2 2.24278 -0.00007 0.00039 -0.00092 -0.00054 2.24224 A3 2.09276 -0.00004 0.00024 -0.00065 -0.00041 2.09235 A4 1.97100 -0.00001 0.00046 -0.00066 -0.00018 1.97082 A5 2.15274 0.00004 -0.00024 0.00081 0.00057 2.15331 A6 2.15931 -0.00003 -0.00020 -0.00014 -0.00034 2.15897 A7 1.60309 -0.00023 0.00045 -0.00181 -0.00131 1.60178 A8 1.92232 0.00008 -0.00103 0.00128 0.00028 1.92260 A9 2.13668 -0.00082 -0.00418 -0.00077 -0.00493 2.13175 A10 2.22383 0.00074 0.00527 -0.00051 0.00478 2.22861 A11 1.98055 0.00005 0.00068 -0.00034 0.00038 1.98092 A12 2.16188 0.00001 -0.00024 0.00023 0.00003 2.16191 A13 2.14000 -0.00006 -0.00023 0.00008 -0.00011 2.13989 A14 2.21158 0.00094 0.00658 -0.00053 0.00606 2.21763 A15 2.12181 -0.00103 -0.00536 -0.00075 -0.00610 2.11571 A16 1.94962 0.00009 -0.00121 0.00126 0.00004 1.94966 A17 1.95434 0.00006 0.00080 -0.00042 0.00041 1.95475 A18 2.14437 -0.00005 -0.00036 0.00021 -0.00011 2.14426 A19 2.18374 0.00000 -0.00032 0.00023 -0.00004 2.18370 A20 2.35362 -0.00007 -0.00006 -0.00043 -0.00047 2.35315 A21 1.99823 -0.00001 0.00040 -0.00035 0.00005 1.99828 A22 1.93111 0.00008 -0.00034 0.00081 0.00047 1.93159 A23 1.59102 -0.00004 0.00025 -0.00053 -0.00029 1.59073 A24 1.94665 0.00003 -0.00011 0.00033 0.00022 1.94687 A25 2.09203 0.00001 0.00015 -0.00013 0.00003 2.09205 A26 2.24451 -0.00003 -0.00004 -0.00021 -0.00025 2.24426 A27 1.95781 0.00000 -0.00026 0.00025 -0.00001 1.95780 A28 2.14954 0.00001 0.00003 0.00004 0.00007 2.14961 A29 2.17584 -0.00001 0.00023 -0.00029 -0.00005 2.17578 A30 2.25070 0.00000 -0.00003 0.00004 0.00001 2.25071 A31 2.11277 -0.00001 -0.00004 -0.00004 -0.00009 2.11269 A32 1.91971 0.00001 0.00008 0.00000 0.00008 1.91979 A33 1.99818 -0.00006 0.00046 -0.00085 -0.00039 1.99780 A34 1.93102 0.00009 -0.00067 0.00120 0.00054 1.93156 A35 2.35398 -0.00002 0.00020 -0.00035 -0.00014 2.35383 A36 1.59145 -0.00022 0.00059 -0.00166 -0.00106 1.59040 A37 1.98368 -0.00001 -0.00005 -0.00001 -0.00005 1.98363 A38 2.14524 0.00000 0.00002 0.00000 0.00002 2.14526 A39 2.15426 0.00000 0.00002 0.00001 0.00003 2.15429 A40 1.97056 0.00000 0.00003 0.00000 0.00003 1.97059 A41 2.15822 0.00000 0.00001 0.00001 0.00002 2.15824 A42 2.15440 -0.00001 -0.00004 -0.00001 -0.00006 2.15435 A43 1.94869 -0.00001 -0.00002 -0.00002 -0.00005 1.94865 A44 2.24364 0.00001 0.00011 0.00004 0.00015 2.24378 A45 2.09085 -0.00001 -0.00009 -0.00001 -0.00010 2.09075 A46 1.60213 0.00000 -0.00004 0.00002 -0.00002 1.60212 D1 0.01744 -0.00019 -0.00296 -0.00305 -0.00601 0.01143 D2 -3.14121 -0.00012 -0.00070 -0.00224 -0.00293 3.13905 D3 -3.12340 -0.00006 -0.00228 -0.00090 -0.00319 -3.12659 D4 0.00113 0.00002 -0.00002 -0.00009 -0.00010 0.00103 D5 -0.01690 0.00023 0.00448 0.00162 0.00609 -0.01081 D6 3.12401 0.00010 0.00387 -0.00032 0.00355 3.12756 D7 -0.00842 0.00004 -0.00081 0.00335 0.00254 -0.00588 D8 3.09241 0.00017 0.00895 0.00251 0.01151 3.10392 D9 -3.13288 -0.00003 -0.00308 0.00253 -0.00057 -3.13344 D10 -0.03205 0.00010 0.00669 0.00168 0.00840 -0.02365 D11 0.01197 -0.00020 -0.00485 0.00026 -0.00460 0.00738 D12 3.12695 -0.00007 0.00055 0.00004 0.00064 3.12759 D13 -0.00441 0.00013 0.00410 -0.00204 0.00207 -0.00234 D14 -3.10582 0.00000 -0.00560 -0.00121 -0.00677 -3.11259 D15 -3.11772 0.00002 -0.00153 -0.00181 -0.00334 -3.12106 D16 0.06406 -0.00011 -0.01123 -0.00098 -0.01218 0.05188 D17 -2.64452 -0.00003 -0.01822 0.00477 -0.01345 -2.65798 D18 0.51911 0.00003 -0.01970 0.00630 -0.01340 0.50571 D19 0.46560 0.00011 -0.01189 0.00454 -0.00736 0.45825 D20 -2.65395 0.00017 -0.01337 0.00607 -0.00730 -2.66125 D21 -3.11797 -0.00010 -0.00374 -0.00117 -0.00489 -3.12287 D22 0.06288 -0.00014 -0.01108 -0.00151 -0.01256 0.05033 D23 0.00341 -0.00016 -0.00243 -0.00259 -0.00502 -0.00161 D24 -3.09892 -0.00020 -0.00977 -0.00294 -0.01268 -3.11160 D25 3.12724 0.00012 0.00453 -0.00005 0.00452 3.13177 D26 0.00467 0.00016 0.00319 0.00129 0.00448 0.00915 D27 -3.12903 0.00004 -0.00077 0.00071 -0.00007 -3.12909 D28 -0.01267 0.00007 0.00005 0.00298 0.00303 -0.00964 D29 -0.02775 0.00008 0.00671 0.00107 0.00780 -0.01995 D30 3.08860 0.00012 0.00753 0.00334 0.01090 3.09950 D31 3.11833 -0.00002 0.00085 0.00041 0.00126 3.11959 D32 0.00128 -0.00005 0.00004 -0.00179 -0.00175 -0.00047 D33 -3.12250 0.00001 -0.00032 -0.00154 -0.00186 -3.12436 D34 0.01600 0.00005 0.00236 -0.00194 0.00042 0.01641 D35 -0.00002 0.00003 0.00030 0.00017 0.00048 0.00045 D36 3.13847 0.00007 0.00299 -0.00024 0.00275 3.14123 D37 -0.00228 0.00005 -0.00038 0.00305 0.00267 0.00039 D38 3.13902 0.00003 0.00015 0.00191 0.00206 3.14108 D39 0.00266 -0.00004 0.00061 -0.00348 -0.00287 -0.00021 D40 -3.13984 -0.00004 -0.00114 -0.00031 -0.00145 -3.14129 D41 -3.13861 -0.00002 0.00002 -0.00221 -0.00219 -3.14079 D42 0.00208 -0.00002 -0.00173 0.00096 -0.00077 0.00131 D43 0.00724 0.00004 0.00012 0.00210 0.00222 0.00946 D44 -3.13568 0.00004 -0.00007 0.00289 0.00282 -3.13286 D45 -3.13471 0.00001 0.00075 0.00074 0.00149 -3.13322 D46 0.00556 0.00002 0.00056 0.00153 0.00209 0.00765 D47 -0.00174 0.00001 -0.00060 0.00218 0.00158 -0.00016 D48 -3.13924 -0.00005 -0.00415 0.00272 -0.00143 -3.14067 D49 3.14077 0.00001 0.00119 -0.00104 0.00014 3.14091 D50 0.00327 -0.00005 -0.00236 -0.00051 -0.00287 0.00040 D51 3.14030 0.00000 0.00009 0.00003 0.00012 3.14042 D52 -0.00042 0.00000 -0.00007 0.00045 0.00038 -0.00004 D53 -0.00009 -0.00001 0.00027 -0.00069 -0.00042 -0.00051 D54 -3.14080 0.00000 0.00011 -0.00027 -0.00017 -3.14097 D55 -3.14018 0.00000 -0.00002 -0.00031 -0.00033 -3.14051 D56 0.00032 0.00000 -0.00019 0.00035 0.00016 0.00048 D57 -0.01153 -0.00012 -0.00310 0.00037 -0.00272 -0.01425 D58 3.12608 -0.00006 0.00035 -0.00015 0.00021 3.12629 D59 -0.00028 0.00001 -0.00024 0.00079 0.00055 0.00027 D60 -3.14145 0.00000 -0.00012 0.00032 0.00020 -3.14125 D61 3.14043 0.00000 -0.00007 0.00036 0.00029 3.14072 D62 -0.00074 0.00000 0.00004 -0.00011 -0.00006 -0.00080 D63 0.00052 -0.00001 0.00009 -0.00050 -0.00041 0.00011 D64 3.14148 0.00000 0.00014 -0.00034 -0.00020 3.14128 D65 -3.14150 0.00000 -0.00003 -0.00003 -0.00006 -3.14155 D66 -0.00054 0.00000 0.00002 0.00013 0.00015 -0.00039 D67 -0.00048 0.00001 0.00006 0.00009 0.00014 -0.00034 D68 -3.14150 0.00000 0.00001 -0.00006 -0.00004 -3.14155 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.046333 0.001800 NO RMS Displacement 0.011229 0.001200 NO Predicted change in Energy=-1.755221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171266 -0.833303 -0.291779 2 6 0 6.006020 0.414320 0.245678 3 16 0 4.648505 -1.590819 -0.630211 4 6 0 3.761000 -0.204900 -0.017772 5 6 0 4.638196 0.771816 0.406146 6 1 0 6.833096 1.055395 0.531156 7 6 0 2.312033 -0.155694 -0.017435 8 6 0 1.518192 0.971108 -0.082443 9 6 0 0.138918 0.651872 -0.035787 10 16 0 -1.340474 1.576343 -0.090057 11 6 0 -2.312175 0.093876 0.007170 12 6 0 -1.515558 -1.030526 0.076742 13 6 0 -3.756717 0.177857 0.006883 14 6 0 -0.135700 -0.710533 0.052298 15 1 0 1.923434 1.970388 -0.188452 16 1 0 4.305146 1.705319 0.846233 17 16 0 1.342619 -1.634309 0.105928 18 6 0 -4.560552 1.296404 -0.071292 19 6 0 -5.952623 1.002012 -0.045786 20 6 0 -6.211743 -0.337066 0.051897 21 16 0 -4.749167 -1.269319 0.115123 22 1 0 -4.163819 2.303442 -0.146154 23 1 0 -6.728026 1.758437 -0.098249 24 1 0 -1.914139 -2.036616 0.141741 25 1 0 7.093077 -1.356363 -0.507449 26 1 0 -7.169926 -0.837222 0.091251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368477 0.000000 3 S 1.734119 2.574998 0.000000 4 C 2.505864 2.343705 1.755995 0.000000 5 C 2.326760 1.422849 2.579958 1.379548 0.000000 6 H 2.163890 1.084679 3.622659 3.365626 2.216671 7 C 3.927862 3.746957 2.809658 1.449803 2.539829 8 C 4.995080 4.534124 4.081958 2.533252 3.164310 9 C 6.217756 5.878651 5.071427 3.722077 4.522520 10 S 7.891345 7.445401 6.796362 5.403988 6.052931 11 C 8.539192 8.327781 7.189959 6.080571 6.994743 12 C 7.698179 7.660957 6.229717 5.341597 6.420718 13 C 9.983811 9.768520 8.612889 7.527495 8.425364 14 C 6.317538 6.246873 4.912162 3.929993 5.011252 15 H 5.090721 4.390595 4.505924 2.852658 3.026558 16 H 3.349937 2.218179 3.627989 2.165994 1.084447 17 S 4.910765 5.095461 3.387133 2.811953 4.091502 18 C 10.943317 10.608063 9.667222 8.456063 9.226055 19 C 12.264484 11.976622 10.929237 9.788355 10.602956 20 C 12.397713 12.242381 10.953637 9.973862 10.912208 21 S 10.936705 10.886952 9.432662 8.577505 9.611113 22 H 10.801591 10.351230 9.646586 8.313304 8.951334 23 H 13.158507 12.809406 11.871223 10.671496 11.420106 24 H 8.185944 8.291370 6.622910 5.965554 7.133743 25 H 1.081592 2.210025 2.458857 3.559268 3.374944 26 H 13.346690 13.236154 11.864389 10.949743 11.921405 6 7 8 9 10 6 H 0.000000 7 C 4.712505 0.000000 8 C 5.350870 1.379888 0.000000 9 C 6.730250 2.318388 1.416504 0.000000 10 S 8.213680 4.043022 2.922043 1.745334 0.000000 11 C 9.210595 4.631003 3.930557 2.514173 1.775208 12 C 8.617284 3.927423 3.638065 2.362291 2.618060 13 C 10.639035 6.077958 5.334968 3.924600 2.793455 14 C 7.204993 2.510797 2.362505 1.392595 2.588734 15 H 5.045773 2.168059 1.083522 2.224025 3.289080 16 H 2.629108 2.860383 3.027972 4.386930 5.724185 17 S 6.128676 1.772367 2.618111 2.587586 4.188756 18 C 11.412109 7.024522 6.087452 4.743596 3.232278 19 C 12.798840 8.345395 7.470969 6.101604 4.647982 20 C 13.127698 8.525987 7.840999 6.427798 5.235508 21 S 11.820583 7.149704 6.658703 5.254248 4.445118 22 H 11.088215 6.928245 5.836473 4.610143 2.916007 23 H 13.593912 9.240838 8.283734 6.955811 5.390635 24 H 9.285812 4.628578 4.569197 3.387408 3.665555 25 H 2.638725 4.953797 6.056162 7.253675 8.938667 26 H 14.137190 9.507041 8.876014 7.460077 6.311947 11 12 13 14 15 11 C 0.000000 12 C 1.379753 0.000000 13 C 1.446981 2.547128 0.000000 14 C 2.320809 1.416687 3.728681 0.000000 15 H 4.636804 4.571923 5.959483 3.389002 0.000000 16 H 6.862194 6.477465 8.248107 5.117400 2.610246 17 S 4.043995 2.921400 5.412668 1.744037 3.663038 18 C 2.550966 3.835167 1.379642 4.860287 6.519974 19 C 3.752383 4.881984 2.346063 6.064571 7.936648 20 C 3.923563 4.747174 2.508850 6.087510 8.459505 21 S 2.794438 3.242641 1.758121 4.647608 7.423709 22 H 2.886915 4.263604 2.169624 5.034796 6.096505 23 H 4.720341 5.914284 3.367189 7.041110 8.654526 24 H 2.171529 1.084117 2.883950 2.220212 5.558065 25 H 9.530309 8.634584 10.969795 7.279123 6.155830 26 H 4.946894 5.657690 3.561952 7.035475 9.521035 16 17 18 19 20 16 H 0.000000 17 S 4.525232 0.000000 18 C 8.922424 6.593020 0.000000 19 C 10.320472 7.758464 1.423088 0.000000 20 C 10.742777 7.665125 2.325905 1.367412 0.000000 21 S 9.558428 6.102717 2.579391 2.575489 1.735576 22 H 8.547862 6.774237 1.084955 2.214410 3.347462 23 H 11.073651 8.757152 2.216336 1.084518 2.163382 24 H 7.292317 3.281708 4.261210 5.057448 4.622331 25 H 4.356479 5.789754 11.959702 13.265194 13.355526 26 H 11.777596 8.549794 3.374554 2.209839 1.081582 21 22 23 24 25 21 S 0.000000 22 H 3.629810 0.000000 23 H 3.623357 2.621924 0.000000 24 H 2.937147 4.896943 6.134617 0.000000 25 H 11.858917 11.842399 14.173649 9.056166 0.000000 26 H 2.459137 4.353942 2.639816 5.391140 14.284999 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208133 -0.258560 -0.142078 2 6 0 5.955411 0.997962 0.337522 3 16 0 4.742159 -1.125766 -0.467721 4 6 0 3.758733 0.225699 0.070737 5 6 0 4.565240 1.273867 0.463220 6 1 0 6.735431 1.702315 0.605819 7 6 0 2.309749 0.182138 0.048950 8 6 0 1.447392 1.252030 -0.076601 9 6 0 0.090497 0.847579 -0.034915 10 16 0 -1.443321 1.672377 -0.150260 11 6 0 -2.320757 0.136396 -0.001156 12 6 0 -1.455857 -0.930729 0.128887 13 6 0 -3.767515 0.127763 -0.025039 14 6 0 -0.098794 -0.524527 0.109363 15 1 0 1.790298 2.269670 -0.220976 16 1 0 4.166558 2.202276 0.857091 17 16 0 1.433919 -1.348729 0.224024 18 6 0 -4.639105 1.188218 -0.163517 19 6 0 -6.009992 0.806807 -0.144230 20 6 0 -6.185452 -0.540637 0.008820 21 16 0 -4.668070 -1.373883 0.133224 22 1 0 -4.305696 2.214393 -0.277237 23 1 0 -6.830725 1.509143 -0.240666 24 1 0 -1.791006 -1.956502 0.232686 25 1 0 7.164633 -0.730430 -0.321761 26 1 0 -7.110591 -1.098865 0.056989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2833040 0.1096013 0.1016520 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.9998764674 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.67D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000468 -0.000086 0.000025 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03068578 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034313 -0.000026089 0.000126830 2 6 0.000108614 0.000009679 -0.000246541 3 16 0.000047983 0.000100457 -0.000093631 4 6 -0.000147101 0.000094684 0.000061245 5 6 -0.000080362 -0.000125537 0.000114316 6 1 -0.000009877 -0.000018235 0.000003092 7 6 0.000165551 0.000117579 -0.000020176 8 6 0.000047881 -0.000051650 -0.000061681 9 6 -0.000083946 -0.000030861 0.000126840 10 16 0.000043039 -0.000064356 -0.000045133 11 6 -0.000014039 0.000012329 0.000104255 12 6 -0.000044045 0.000021483 -0.000139350 13 6 -0.000009154 -0.000009610 0.000045504 14 6 -0.000000506 0.000056871 -0.000024230 15 1 -0.000038848 -0.000019097 -0.000063878 16 1 0.000027172 -0.000050671 0.000061475 17 16 -0.000059483 -0.000019608 0.000081099 18 6 0.000003629 -0.000005157 -0.000041552 19 6 -0.000005872 0.000002946 0.000032432 20 6 -0.000003967 0.000001978 -0.000010805 21 16 -0.000002656 0.000005956 0.000007402 22 1 -0.000001144 0.000003380 -0.000009988 23 1 0.000000175 0.000003524 0.000002030 24 1 -0.000009457 -0.000004215 -0.000024393 25 1 0.000032518 -0.000008595 0.000024736 26 1 -0.000000421 0.000002815 -0.000009896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246541 RMS 0.000065320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131072 RMS 0.000042497 Search for a local minimum. Step number 7 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.84D-05 DEPred=-1.76D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 1.0197D+00 1.2923D-01 Trust test= 1.05D+00 RLast= 4.31D-02 DXMaxT set to 6.06D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.01407 0.01479 0.01572 0.01649 Eigenvalues --- 0.01680 0.01703 0.01717 0.01733 0.01840 Eigenvalues --- 0.01900 0.01981 0.01997 0.02039 0.02089 Eigenvalues --- 0.02103 0.02129 0.02139 0.02219 0.02269 Eigenvalues --- 0.02290 0.03301 0.04096 0.15917 0.15985 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16032 0.17494 0.22128 0.22245 0.23644 Eigenvalues --- 0.23710 0.23781 0.24234 0.25000 0.25000 Eigenvalues --- 0.25006 0.25021 0.26137 0.27891 0.28478 Eigenvalues --- 0.29191 0.30254 0.30363 0.30593 0.31162 Eigenvalues --- 0.31213 0.35401 0.35405 0.35454 0.35456 Eigenvalues --- 0.35501 0.35503 0.35805 0.35809 0.38676 Eigenvalues --- 0.39663 0.40757 0.40905 0.41347 0.42023 Eigenvalues --- 0.42801 0.46387 0.46467 0.47134 0.48034 Eigenvalues --- 0.49989 0.50175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.61482229D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94876 0.33036 0.02167 -0.40164 0.10084 Iteration 1 RMS(Cart)= 0.02036606 RMS(Int)= 0.00021482 Iteration 2 RMS(Cart)= 0.00027994 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58605 -0.00009 0.00008 -0.00020 -0.00012 2.58593 R2 3.27701 0.00000 0.00002 0.00002 0.00005 3.27706 R3 2.04391 0.00003 0.00005 0.00003 0.00009 2.04400 R4 2.68879 0.00013 0.00043 0.00015 0.00058 2.68938 R5 2.04975 -0.00002 -0.00003 0.00000 -0.00003 2.04972 R6 3.31835 0.00005 -0.00103 0.00103 0.00001 3.31836 R7 2.60697 -0.00002 -0.00016 -0.00038 -0.00054 2.60643 R8 2.73973 0.00001 0.00016 0.00011 0.00027 2.74000 R9 2.04931 -0.00003 0.00003 -0.00005 -0.00002 2.04929 R10 2.60761 0.00000 -0.00001 -0.00045 -0.00046 2.60715 R11 3.34929 0.00010 -0.00138 0.00135 -0.00003 3.34926 R12 2.67680 0.00009 0.00052 0.00004 0.00057 2.67737 R13 2.04756 -0.00003 0.00002 -0.00004 -0.00002 2.04754 R14 3.29820 -0.00003 -0.00004 -0.00008 -0.00012 3.29808 R15 2.63162 -0.00007 0.00003 -0.00013 -0.00010 2.63152 R16 3.35466 -0.00001 0.00007 -0.00016 -0.00009 3.35457 R17 2.60736 -0.00002 -0.00014 0.00001 -0.00014 2.60722 R18 2.73440 0.00002 0.00006 0.00008 0.00014 2.73453 R19 2.67715 0.00006 0.00019 0.00010 0.00029 2.67744 R20 2.04868 0.00001 0.00002 -0.00001 0.00001 2.04870 R21 2.60714 0.00000 -0.00002 -0.00001 -0.00003 2.60712 R22 3.32237 0.00000 0.00000 -0.00001 -0.00002 3.32235 R23 3.29575 0.00002 0.00006 0.00006 0.00012 3.29587 R24 2.68925 0.00001 0.00003 0.00001 0.00004 2.68929 R25 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R26 2.58403 0.00000 -0.00002 0.00000 -0.00002 2.58402 R27 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R28 3.27976 0.00000 -0.00001 0.00001 -0.00001 3.27975 R29 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 A1 1.94859 -0.00007 -0.00012 0.00014 0.00002 1.94860 A2 2.24224 0.00001 -0.00018 -0.00021 -0.00039 2.24185 A3 2.09235 0.00005 0.00030 0.00008 0.00038 2.09273 A4 1.97082 0.00002 -0.00006 -0.00004 -0.00010 1.97072 A5 2.15331 -0.00002 -0.00033 0.00020 -0.00013 2.15318 A6 2.15897 -0.00001 0.00039 -0.00020 0.00018 2.15915 A7 1.60178 0.00011 0.00006 -0.00013 -0.00006 1.60172 A8 1.92260 -0.00012 0.00045 -0.00025 0.00020 1.92279 A9 2.13175 -0.00001 -0.00059 -0.00009 -0.00067 2.13107 A10 2.22861 0.00013 0.00010 0.00034 0.00044 2.22905 A11 1.98092 0.00006 -0.00036 0.00026 -0.00009 1.98083 A12 2.16191 -0.00005 0.00117 -0.00030 0.00088 2.16279 A13 2.13989 -0.00001 -0.00088 0.00007 -0.00081 2.13909 A14 2.21763 0.00011 0.00021 0.00028 0.00049 2.21812 A15 2.11571 0.00000 -0.00076 -0.00003 -0.00080 2.11492 A16 1.94966 -0.00011 0.00053 -0.00024 0.00029 1.94995 A17 1.95475 0.00005 -0.00040 0.00023 -0.00017 1.95458 A18 2.14426 0.00001 -0.00083 0.00015 -0.00068 2.14358 A19 2.18370 -0.00006 0.00115 -0.00037 0.00079 2.18448 A20 2.35315 -0.00001 0.00029 -0.00025 0.00004 2.35319 A21 1.99828 0.00003 -0.00015 0.00008 -0.00007 1.99821 A22 1.93159 -0.00002 -0.00016 0.00014 -0.00002 1.93156 A23 1.59073 0.00005 0.00013 0.00000 0.00013 1.59086 A24 1.94687 -0.00004 -0.00005 -0.00004 -0.00010 1.94677 A25 2.09205 0.00003 0.00001 0.00007 0.00008 2.09214 A26 2.24426 0.00001 0.00004 -0.00003 0.00001 2.24427 A27 1.95780 0.00001 -0.00003 0.00009 0.00006 1.95786 A28 2.14961 -0.00001 0.00003 -0.00004 -0.00001 2.14960 A29 2.17578 0.00000 -0.00001 -0.00005 -0.00006 2.17573 A30 2.25071 0.00000 0.00002 -0.00001 0.00001 2.25072 A31 2.11269 0.00001 -0.00003 0.00002 -0.00001 2.11268 A32 1.91979 -0.00001 0.00001 -0.00001 -0.00001 1.91978 A33 1.99780 0.00001 0.00010 -0.00018 -0.00008 1.99772 A34 1.93156 -0.00004 -0.00006 0.00010 0.00004 1.93160 A35 2.35383 0.00003 -0.00005 0.00009 0.00004 2.35387 A36 1.59040 0.00007 0.00007 -0.00019 -0.00012 1.59027 A37 1.98363 0.00000 0.00000 0.00001 0.00001 1.98364 A38 2.14526 0.00000 0.00000 0.00001 0.00001 2.14527 A39 2.15429 0.00000 0.00000 -0.00002 -0.00002 2.15427 A40 1.97059 0.00000 -0.00001 0.00000 -0.00001 1.97058 A41 2.15824 0.00000 0.00001 0.00000 0.00001 2.15825 A42 2.15435 0.00000 0.00001 0.00000 0.00001 2.15436 A43 1.94865 0.00000 0.00001 -0.00002 0.00000 1.94865 A44 2.24378 0.00000 -0.00003 0.00002 -0.00001 2.24378 A45 2.09075 0.00000 0.00001 0.00000 0.00001 2.09076 A46 1.60212 0.00001 0.00000 0.00002 0.00001 1.60213 D1 0.01143 0.00009 0.00073 0.00237 0.00310 0.01452 D2 3.13905 0.00001 0.00056 -0.00052 0.00004 3.13909 D3 -3.12659 0.00005 0.00100 0.00166 0.00265 -3.12394 D4 0.00103 -0.00002 0.00083 -0.00124 -0.00041 0.00062 D5 -0.01081 -0.00006 -0.00049 -0.00134 -0.00182 -0.01263 D6 3.12756 -0.00002 -0.00073 -0.00069 -0.00142 3.12614 D7 -0.00588 -0.00008 -0.00066 -0.00247 -0.00312 -0.00900 D8 3.10392 -0.00007 -0.00248 -0.00133 -0.00381 3.10011 D9 -3.13344 -0.00001 -0.00048 0.00043 -0.00005 -3.13349 D10 -0.02365 0.00001 -0.00231 0.00157 -0.00073 -0.02439 D11 0.00738 0.00001 0.00012 -0.00005 0.00006 0.00744 D12 3.12759 0.00000 -0.00156 0.00005 -0.00150 3.12609 D13 -0.00234 0.00004 0.00027 0.00139 0.00167 -0.00068 D14 -3.11259 0.00002 0.00202 0.00028 0.00231 -3.11029 D15 -3.12106 0.00005 0.00206 0.00129 0.00336 -3.11770 D16 0.05188 0.00004 0.00381 0.00018 0.00400 0.05588 D17 -2.65798 0.00011 0.04179 0.00159 0.04339 -2.61459 D18 0.50571 0.00010 0.04273 0.00136 0.04409 0.54980 D19 0.45825 0.00010 0.03982 0.00170 0.04152 0.49977 D20 -2.66125 0.00009 0.04076 0.00147 0.04223 -2.61903 D21 -3.12287 0.00001 0.00162 -0.00027 0.00135 -3.12152 D22 0.05033 0.00003 0.00379 -0.00044 0.00335 0.05368 D23 -0.00161 0.00002 0.00075 -0.00005 0.00069 -0.00092 D24 -3.11160 0.00004 0.00291 -0.00022 0.00270 -3.10891 D25 3.13177 0.00001 -0.00118 0.00086 -0.00031 3.13146 D26 0.00915 0.00000 -0.00036 0.00065 0.00029 0.00944 D27 -3.12909 0.00001 0.00064 0.00099 0.00162 -3.12747 D28 -0.00964 -0.00003 -0.00087 -0.00080 -0.00167 -0.01130 D29 -0.01995 -0.00001 -0.00164 0.00117 -0.00047 -0.02042 D30 3.09950 -0.00005 -0.00314 -0.00062 -0.00376 3.09574 D31 3.11959 -0.00001 -0.00137 -0.00028 -0.00165 3.11794 D32 -0.00047 0.00003 0.00010 0.00145 0.00155 0.00108 D33 -3.12436 0.00003 0.00139 0.00068 0.00208 -3.12228 D34 0.01641 0.00003 0.00058 0.00128 0.00186 0.01827 D35 0.00045 0.00000 0.00026 -0.00068 -0.00042 0.00004 D36 3.14123 0.00000 -0.00055 -0.00008 -0.00063 3.14059 D37 0.00039 -0.00005 -0.00043 -0.00194 -0.00237 -0.00198 D38 3.14108 -0.00003 -0.00042 -0.00092 -0.00134 3.13974 D39 -0.00021 0.00005 0.00065 0.00189 0.00255 0.00234 D40 -3.14129 0.00002 0.00006 0.00116 0.00122 -3.14007 D41 -3.14079 0.00003 0.00064 0.00076 0.00140 -3.13939 D42 0.00131 0.00000 0.00006 0.00003 0.00008 0.00139 D43 0.00946 0.00002 0.00159 0.00195 0.00354 0.01300 D44 -3.13286 0.00001 0.00130 0.00177 0.00306 -3.12980 D45 -3.13322 0.00005 0.00160 0.00316 0.00476 -3.12845 D46 0.00765 0.00004 0.00131 0.00298 0.00429 0.01194 D47 -0.00016 -0.00003 -0.00060 -0.00081 -0.00141 -0.00156 D48 -3.14067 -0.00003 0.00048 -0.00160 -0.00112 3.14140 D49 3.14091 0.00000 0.00000 -0.00006 -0.00006 3.14085 D50 0.00040 0.00000 0.00107 -0.00085 0.00023 0.00063 D51 3.14042 0.00000 -0.00019 0.00017 -0.00002 3.14040 D52 -0.00004 0.00000 -0.00012 0.00024 0.00012 0.00008 D53 -0.00051 0.00001 0.00008 0.00033 0.00041 -0.00010 D54 -3.14097 0.00001 0.00015 0.00040 0.00056 -3.14041 D55 -3.14051 0.00000 0.00025 -0.00003 0.00022 -3.14029 D56 0.00048 -0.00001 0.00001 -0.00018 -0.00017 0.00031 D57 -0.01425 -0.00002 -0.00012 -0.00108 -0.00120 -0.01545 D58 3.12629 -0.00002 -0.00117 -0.00031 -0.00148 3.12481 D59 0.00027 -0.00001 -0.00016 -0.00036 -0.00051 -0.00024 D60 -3.14125 0.00000 -0.00001 -0.00002 -0.00003 -3.14128 D61 3.14072 -0.00001 -0.00023 -0.00043 -0.00066 3.14006 D62 -0.00080 0.00000 -0.00008 -0.00009 -0.00017 -0.00097 D63 0.00011 0.00001 0.00016 0.00021 0.00037 0.00048 D64 3.14128 0.00001 0.00008 0.00029 0.00037 -3.14154 D65 -3.14155 0.00000 0.00001 -0.00013 -0.00012 3.14151 D66 -0.00039 0.00000 -0.00007 -0.00004 -0.00011 -0.00050 D67 -0.00034 0.00000 -0.00010 -0.00002 -0.00012 -0.00046 D68 -3.14155 0.00000 -0.00002 -0.00010 -0.00012 3.14152 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.111675 0.001800 NO RMS Displacement 0.020374 0.001200 NO Predicted change in Energy=-1.141921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171060 -0.823170 -0.314157 2 6 0 6.006464 0.407968 0.260095 3 16 0 4.647906 -1.569267 -0.675533 4 6 0 3.761167 -0.202919 -0.019545 5 6 0 4.638510 0.759714 0.434302 6 1 0 6.833945 1.039604 0.564733 7 6 0 2.312070 -0.153303 -0.019098 8 6 0 1.518096 0.972332 -0.096377 9 6 0 0.138710 0.653197 -0.043657 10 16 0 -1.341081 1.576217 -0.108654 11 6 0 -2.312224 0.094764 0.007017 12 6 0 -1.515149 -1.028534 0.086980 13 6 0 -3.756866 0.178265 0.007917 14 6 0 -0.135264 -0.708252 0.059138 15 1 0 1.923612 1.969848 -0.216863 16 1 0 4.305017 1.677823 0.905328 17 16 0 1.343500 -1.630822 0.122470 18 6 0 -4.561230 1.295228 -0.085671 19 6 0 -5.953172 1.000788 -0.053419 20 6 0 -6.211637 -0.336810 0.064122 21 16 0 -4.748615 -1.267506 0.138833 22 1 0 -4.165003 2.301160 -0.176424 23 1 0 -6.728936 1.756082 -0.115893 24 1 0 -1.913289 -2.034050 0.162783 25 1 0 7.092863 -1.339753 -0.545162 26 1 0 -7.169574 -0.836684 0.112115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368413 0.000000 3 S 1.734144 2.574983 0.000000 4 C 2.505812 2.343659 1.755999 0.000000 5 C 2.326891 1.423156 2.579917 1.379264 0.000000 6 H 2.163744 1.084663 3.622601 3.365592 2.217045 7 C 3.927797 3.747202 2.809268 1.449946 2.539979 8 C 4.992127 4.537734 4.073187 2.533473 3.172350 9 C 6.216276 5.880726 5.066701 3.722327 4.526366 10 S 7.888698 7.448973 6.788474 5.404276 6.059454 11 C 8.538844 8.328428 7.188760 6.080740 6.995529 12 C 7.699409 7.659514 6.233543 5.341582 6.417630 13 C 9.983502 9.769287 8.611687 7.527740 8.426281 14 C 6.318409 6.245571 4.915262 3.929851 5.008452 15 H 5.084411 4.397345 4.489709 2.852448 3.042878 16 H 3.350257 2.218959 3.627711 2.165261 1.084439 17 S 4.914090 5.091054 3.399955 2.811439 4.082767 18 C 10.941750 10.610511 9.662373 8.456425 9.229971 19 C 12.263434 11.978423 10.925890 9.788690 10.605645 20 C 12.398017 12.242348 10.954255 9.974053 10.911694 21 S 10.938096 10.885478 9.436570 8.577576 9.608071 22 H 10.798825 10.355360 9.638292 8.313796 8.958285 23 H 13.156814 12.812072 11.866072 10.671890 11.424284 24 H 8.188431 8.288269 6.630842 5.965378 7.127755 25 H 1.081639 2.209803 2.459164 3.559334 3.375050 26 H 13.347450 13.235522 11.866335 10.949890 11.919863 6 7 8 9 10 6 H 0.000000 7 C 4.712880 0.000000 8 C 5.357224 1.379646 0.000000 9 C 6.733916 2.318306 1.416804 0.000000 10 S 8.220246 4.042867 2.922280 1.745271 0.000000 11 C 9.211741 4.631016 3.930924 2.514257 1.775163 12 C 8.614686 3.927453 3.638359 2.362315 2.617880 13 C 10.640358 6.078046 5.335414 3.924758 2.793541 14 C 7.202813 2.510684 2.362657 1.392542 2.588618 15 H 5.058421 2.167437 1.083512 2.224735 3.290118 16 H 2.630362 2.859969 3.044349 4.394149 5.737326 17 S 6.121418 1.772352 2.618165 2.587636 4.188734 18 C 11.416584 7.024595 6.087905 4.743776 3.232468 19 C 12.802109 8.345498 7.471446 6.101798 4.648178 20 C 13.127541 8.526088 7.841453 6.427957 5.235632 21 S 11.817776 7.149801 6.659118 5.254364 4.445143 22 H 11.095842 6.928320 5.836935 4.610353 2.916277 23 H 13.598835 9.240936 8.284212 6.956014 5.390861 24 H 9.280248 4.628601 4.569452 3.387419 3.665396 25 H 2.638228 4.953825 6.051873 7.251455 8.934474 26 H 14.135907 9.507145 8.876464 7.460229 6.312065 11 12 13 14 15 11 C 0.000000 12 C 1.379681 0.000000 13 C 1.447053 2.547138 0.000000 14 C 2.320927 1.416840 3.728878 0.000000 15 H 4.637711 4.572493 5.960547 3.389302 0.000000 16 H 6.863011 6.470579 8.249119 5.111310 2.648713 17 S 4.044168 2.921623 5.412915 1.744102 3.662854 18 C 2.551027 3.835139 1.379626 4.860461 6.521158 19 C 3.752471 4.881999 2.346075 6.064778 7.937854 20 C 3.923638 4.747210 2.508857 6.087716 8.460608 21 S 2.794486 3.242699 1.758112 4.647808 7.424661 22 H 2.886975 4.263563 2.169617 5.034962 6.097757 23 H 4.720427 5.914289 3.367200 7.041312 8.655777 24 H 2.171465 1.084124 2.883938 2.220327 5.558519 25 H 9.529869 8.636801 10.969361 7.280783 6.146739 26 H 4.946968 5.657735 3.561960 7.035681 9.522126 16 17 18 19 20 16 H 0.000000 17 S 4.508944 0.000000 18 C 8.929659 6.593249 0.000000 19 C 10.325116 7.758720 1.423108 0.000000 20 C 10.740874 7.665374 2.325904 1.367402 0.000000 21 S 9.551477 6.102961 2.579364 2.575476 1.735572 22 H 8.561541 6.774469 1.084956 2.214418 3.347455 23 H 11.081386 8.757406 2.216358 1.084519 2.163378 24 H 7.279883 3.281903 4.261152 5.057434 4.622353 25 H 4.356808 5.795311 11.957096 13.263445 13.356153 26 H 11.773622 8.550041 3.374555 2.209827 1.081583 21 22 23 24 25 21 S 0.000000 22 H 3.629788 0.000000 23 H 3.623347 2.621931 0.000000 24 H 2.937216 4.896869 6.134592 0.000000 25 H 11.861436 11.837726 14.170765 9.060574 0.000000 26 H 2.459139 4.353936 2.639808 5.391177 14.286434 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.207873 -0.254889 -0.153738 2 6 0 5.956120 0.984739 0.368274 3 16 0 4.741232 -1.109364 -0.508830 4 6 0 3.758924 0.222573 0.078151 5 6 0 4.565890 1.255705 0.506884 6 1 0 6.736764 1.678837 0.660367 7 6 0 2.309794 0.180357 0.053950 8 6 0 1.448419 1.249632 -0.080604 9 6 0 0.090997 0.846126 -0.036772 10 16 0 -1.442270 1.670417 -0.161696 11 6 0 -2.320670 0.136085 -0.002196 12 6 0 -1.456395 -0.930558 0.134994 13 6 0 -3.767484 0.127961 -0.027227 14 6 0 -0.098999 -0.524910 0.115980 15 1 0 1.792788 2.265378 -0.234448 16 1 0 4.167075 2.168470 0.935618 17 16 0 1.433246 -1.348883 0.239206 18 6 0 -4.638389 1.187296 -0.177891 19 6 0 -6.009516 0.806827 -0.155690 20 6 0 -6.185796 -0.538870 0.011085 21 16 0 -4.668957 -1.371500 0.145758 22 1 0 -4.304355 2.212002 -0.302511 23 1 0 -6.829795 1.508511 -0.260386 24 1 0 -1.792093 -1.955551 0.244632 25 1 0 7.164251 -0.720680 -0.349494 26 1 0 -7.111261 -1.096126 0.064000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831233 0.1095319 0.1017129 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8805964844 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.69D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001180 -0.000001 0.000049 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03069423 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037756 0.000009065 -0.000023892 2 6 0.000055401 -0.000048694 0.000052944 3 16 0.000096892 -0.000067775 -0.000004756 4 6 -0.000010165 0.000106814 0.000100307 5 6 -0.000060394 -0.000012471 -0.000112374 6 1 -0.000009214 -0.000001286 0.000023279 7 6 0.000037456 0.000123518 -0.000034719 8 6 0.000066094 -0.000066766 0.000022171 9 6 -0.000057503 -0.000022403 -0.000037733 10 16 0.000015666 0.000001155 0.000090004 11 6 0.000015676 0.000008371 -0.000070406 12 6 -0.000027243 0.000011575 0.000037908 13 6 -0.000011481 -0.000010381 -0.000023597 14 6 0.000029060 0.000005715 0.000006288 15 1 -0.000025003 0.000003034 0.000017972 16 1 0.000021046 0.000009824 -0.000010740 17 16 -0.000113351 -0.000070321 -0.000018858 18 6 0.000004352 -0.000000606 -0.000000873 19 6 -0.000000620 0.000003633 -0.000009557 20 6 0.000004920 -0.000000488 -0.000006418 21 16 -0.000000767 0.000005420 0.000032671 22 1 -0.000000320 0.000003037 0.000002042 23 1 0.000001394 0.000003748 0.000004915 24 1 -0.000003373 -0.000002558 -0.000014646 25 1 0.000009234 0.000006707 -0.000017746 26 1 0.000000000 0.000002134 -0.000004187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123518 RMS 0.000041575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131163 RMS 0.000024005 Search for a local minimum. Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.44D-06 DEPred=-1.14D-05 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 1.0197D+00 2.6096D-01 Trust test= 7.39D-01 RLast= 8.70D-02 DXMaxT set to 6.06D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00315 0.01367 0.01514 0.01573 0.01652 Eigenvalues --- 0.01695 0.01702 0.01718 0.01735 0.01835 Eigenvalues --- 0.01900 0.01990 0.01997 0.02037 0.02091 Eigenvalues --- 0.02103 0.02130 0.02140 0.02244 0.02269 Eigenvalues --- 0.02282 0.03423 0.04078 0.15872 0.15987 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16046 0.17278 0.22128 0.22242 0.23635 Eigenvalues --- 0.23717 0.23782 0.24241 0.24999 0.25000 Eigenvalues --- 0.25007 0.25013 0.26198 0.27892 0.28154 Eigenvalues --- 0.29190 0.29375 0.30346 0.30434 0.31161 Eigenvalues --- 0.31180 0.35401 0.35404 0.35454 0.35456 Eigenvalues --- 0.35502 0.35503 0.35805 0.35808 0.38672 Eigenvalues --- 0.39600 0.40757 0.40884 0.41250 0.42011 Eigenvalues --- 0.42803 0.46172 0.46466 0.47000 0.47915 Eigenvalues --- 0.49935 0.50175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.20554404D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77176 0.24346 -0.01897 -0.00936 0.01311 Iteration 1 RMS(Cart)= 0.00503199 RMS(Int)= 0.00001297 Iteration 2 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58593 -0.00002 0.00001 -0.00007 -0.00006 2.58587 R2 3.27706 -0.00002 0.00001 -0.00005 -0.00004 3.27701 R3 2.04400 0.00001 -0.00002 0.00004 0.00001 2.04401 R4 2.68938 0.00003 -0.00013 0.00014 0.00001 2.68938 R5 2.04972 0.00000 0.00001 -0.00001 0.00000 2.04971 R6 3.31836 0.00011 0.00011 0.00029 0.00041 3.31877 R7 2.60643 -0.00004 0.00009 -0.00008 0.00002 2.60645 R8 2.74000 0.00006 -0.00006 0.00011 0.00005 2.74005 R9 2.04929 0.00000 0.00001 -0.00002 -0.00001 2.04928 R10 2.60715 -0.00005 0.00007 -0.00008 -0.00001 2.60714 R11 3.34926 0.00013 0.00014 0.00042 0.00056 3.34982 R12 2.67737 0.00003 -0.00014 0.00011 -0.00003 2.67734 R13 2.04754 -0.00001 0.00001 -0.00004 -0.00002 2.04752 R14 3.29808 -0.00001 0.00003 -0.00007 -0.00004 3.29804 R15 2.63152 -0.00003 0.00002 -0.00009 -0.00007 2.63145 R16 3.35457 -0.00001 0.00001 -0.00003 -0.00003 3.35454 R17 2.60722 -0.00001 0.00004 -0.00002 0.00002 2.60724 R18 2.73453 0.00000 -0.00003 0.00002 -0.00001 2.73452 R19 2.67744 0.00002 -0.00008 0.00007 0.00000 2.67744 R20 2.04870 0.00000 0.00000 0.00001 0.00001 2.04870 R21 2.60712 0.00000 0.00001 0.00000 0.00000 2.60712 R22 3.32235 0.00000 0.00000 -0.00001 -0.00001 3.32235 R23 3.29587 -0.00002 -0.00002 -0.00001 -0.00003 3.29584 R24 2.68929 0.00000 -0.00001 0.00000 -0.00001 2.68928 R25 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R26 2.58402 0.00000 0.00000 0.00000 0.00001 2.58402 R27 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R28 3.27975 0.00000 0.00001 0.00000 0.00000 3.27976 R29 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 A1 1.94860 0.00000 0.00001 -0.00006 -0.00005 1.94855 A2 2.24185 -0.00001 0.00009 -0.00003 0.00005 2.24191 A3 2.09273 0.00001 -0.00010 0.00010 -0.00001 2.09272 A4 1.97072 0.00000 0.00003 0.00002 0.00004 1.97076 A5 2.15318 0.00001 0.00005 0.00005 0.00010 2.15328 A6 2.15915 -0.00002 -0.00006 -0.00007 -0.00013 2.15902 A7 1.60172 0.00001 -0.00001 0.00013 0.00012 1.60184 A8 1.92279 -0.00004 -0.00006 -0.00023 -0.00030 1.92249 A9 2.13107 0.00004 0.00007 0.00005 0.00011 2.13119 A10 2.22905 0.00000 0.00001 0.00018 0.00019 2.22924 A11 1.98083 0.00003 0.00005 0.00015 0.00019 1.98103 A12 2.16279 -0.00004 -0.00024 -0.00021 -0.00045 2.16234 A13 2.13909 0.00001 0.00021 0.00004 0.00026 2.13934 A14 2.21812 -0.00001 0.00002 0.00013 0.00015 2.21828 A15 2.11492 0.00007 0.00008 0.00012 0.00020 2.11512 A16 1.94995 -0.00006 -0.00010 -0.00026 -0.00035 1.94960 A17 1.95458 0.00004 0.00007 0.00016 0.00023 1.95481 A18 2.14358 0.00001 0.00018 0.00009 0.00027 2.14385 A19 2.18448 -0.00004 -0.00022 -0.00024 -0.00046 2.18402 A20 2.35319 -0.00002 -0.00003 -0.00006 -0.00009 2.35310 A21 1.99821 0.00001 0.00003 0.00004 0.00007 1.99828 A22 1.93156 0.00001 0.00002 0.00002 0.00003 1.93160 A23 1.59086 0.00000 -0.00004 0.00003 -0.00001 1.59085 A24 1.94677 0.00000 0.00003 -0.00003 -0.00001 1.94677 A25 2.09214 0.00001 -0.00002 0.00006 0.00004 2.09218 A26 2.24427 -0.00001 -0.00001 -0.00002 -0.00003 2.24424 A27 1.95786 0.00000 -0.00002 0.00001 -0.00001 1.95785 A28 2.14960 0.00000 0.00000 -0.00002 -0.00002 2.14958 A29 2.17573 0.00000 0.00001 0.00001 0.00003 2.17575 A30 2.25072 0.00000 0.00000 -0.00001 -0.00002 2.25071 A31 2.11268 0.00000 0.00000 0.00001 0.00001 2.11269 A32 1.91978 0.00000 0.00000 0.00000 0.00001 1.91979 A33 1.99772 -0.00001 0.00001 -0.00002 -0.00001 1.99771 A34 1.93160 -0.00001 0.00000 -0.00006 -0.00006 1.93153 A35 2.35387 0.00002 -0.00001 0.00008 0.00007 2.35394 A36 1.59027 0.00002 0.00001 0.00011 0.00012 1.59040 A37 1.98364 0.00000 0.00000 0.00000 0.00000 1.98364 A38 2.14527 0.00000 0.00000 0.00001 0.00001 2.14528 A39 2.15427 0.00000 0.00001 -0.00001 -0.00001 2.15427 A40 1.97058 0.00000 0.00000 -0.00001 0.00000 1.97058 A41 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A42 2.15436 0.00000 0.00000 0.00001 0.00001 2.15436 A43 1.94865 0.00000 0.00000 0.00000 0.00000 1.94865 A44 2.24378 0.00000 0.00001 0.00000 0.00000 2.24378 A45 2.09076 0.00000 -0.00001 0.00000 -0.00001 2.09075 A46 1.60213 0.00000 0.00000 0.00000 -0.00001 1.60213 D1 0.01452 -0.00003 -0.00089 -0.00008 -0.00098 0.01355 D2 3.13909 -0.00001 -0.00010 -0.00022 -0.00032 3.13877 D3 -3.12394 -0.00002 -0.00073 -0.00017 -0.00090 -3.12483 D4 0.00062 0.00000 0.00006 -0.00030 -0.00024 0.00038 D5 -0.01263 0.00001 0.00060 -0.00020 0.00039 -0.01224 D6 3.12614 0.00000 0.00045 -0.00013 0.00032 3.12646 D7 -0.00900 0.00004 0.00080 0.00044 0.00124 -0.00776 D8 3.10011 0.00002 0.00124 -0.00010 0.00115 3.10125 D9 -3.13349 0.00002 0.00000 0.00057 0.00057 -3.13292 D10 -0.02439 0.00000 0.00044 0.00004 0.00048 -0.02390 D11 0.00744 0.00001 -0.00015 0.00044 0.00030 0.00774 D12 3.12609 0.00000 0.00040 0.00013 0.00052 3.12661 D13 -0.00068 -0.00003 -0.00033 -0.00058 -0.00090 -0.00158 D14 -3.11029 -0.00001 -0.00076 -0.00004 -0.00080 -3.11108 D15 -3.11770 -0.00002 -0.00091 -0.00023 -0.00114 -3.11884 D16 0.05588 -0.00001 -0.00134 0.00030 -0.00104 0.05484 D17 -2.61459 -0.00004 -0.01184 0.00054 -0.01131 -2.62590 D18 0.54980 -0.00003 -0.01212 0.00083 -0.01128 0.53852 D19 0.49977 -0.00005 -0.01120 0.00015 -0.01105 0.48872 D20 -2.61903 -0.00004 -0.01147 0.00045 -0.01102 -2.63005 D21 -3.12152 0.00001 -0.00038 0.00053 0.00015 -3.12137 D22 0.05368 0.00000 -0.00120 0.00034 -0.00086 0.05282 D23 -0.00092 0.00000 -0.00013 0.00026 0.00013 -0.00079 D24 -3.10891 -0.00001 -0.00094 0.00007 -0.00088 -3.10978 D25 3.13146 -0.00001 0.00011 -0.00032 -0.00021 3.13125 D26 0.00944 0.00000 -0.00012 -0.00007 -0.00019 0.00924 D27 -3.12747 -0.00002 -0.00047 -0.00045 -0.00092 -3.12839 D28 -0.01130 0.00000 0.00041 -0.00038 0.00003 -0.01128 D29 -0.02042 0.00000 0.00037 -0.00024 0.00013 -0.02029 D30 3.09574 0.00001 0.00125 -0.00017 0.00108 3.09682 D31 3.11794 -0.00001 0.00052 -0.00081 -0.00030 3.11764 D32 0.00108 -0.00003 -0.00034 -0.00088 -0.00122 -0.00014 D33 -3.12228 0.00000 -0.00061 0.00059 -0.00003 -3.12231 D34 0.01827 0.00000 -0.00049 0.00032 -0.00018 0.01810 D35 0.00004 0.00001 0.00005 0.00064 0.00069 0.00073 D36 3.14059 0.00001 0.00017 0.00037 0.00054 3.14114 D37 -0.00198 0.00003 0.00055 0.00095 0.00150 -0.00047 D38 3.13974 0.00002 0.00034 0.00048 0.00082 3.14056 D39 0.00234 -0.00003 -0.00062 -0.00076 -0.00138 0.00096 D40 -3.14007 -0.00001 -0.00028 -0.00013 -0.00041 -3.14047 D41 -3.13939 -0.00001 -0.00039 -0.00024 -0.00062 -3.14002 D42 0.00139 0.00001 -0.00004 0.00039 0.00035 0.00174 D43 0.01300 0.00004 -0.00085 0.00237 0.00152 0.01451 D44 -3.12980 0.00005 -0.00072 0.00265 0.00193 -3.12787 D45 -3.12845 0.00002 -0.00110 0.00181 0.00071 -3.12774 D46 0.01194 0.00003 -0.00097 0.00209 0.00112 0.01306 D47 -0.00156 0.00001 0.00038 0.00008 0.00046 -0.00111 D48 3.14140 0.00002 0.00022 0.00044 0.00065 -3.14114 D49 3.14085 -0.00001 0.00002 -0.00055 -0.00053 3.14032 D50 0.00063 -0.00001 -0.00013 -0.00020 -0.00034 0.00029 D51 3.14040 0.00000 0.00002 -0.00003 -0.00001 3.14039 D52 0.00008 0.00000 -0.00002 0.00023 0.00021 0.00030 D53 -0.00010 -0.00001 -0.00010 -0.00028 -0.00038 -0.00048 D54 -3.14041 0.00000 -0.00014 -0.00002 -0.00016 -3.14057 D55 -3.14029 0.00000 -0.00006 0.00009 0.00003 -3.14026 D56 0.00031 0.00001 0.00004 0.00032 0.00037 0.00068 D57 -0.01545 0.00000 0.00034 -0.00014 0.00021 -0.01525 D58 3.12481 0.00000 0.00050 -0.00048 0.00002 3.12483 D59 -0.00024 0.00001 0.00013 0.00007 0.00020 -0.00005 D60 -3.14128 0.00000 0.00001 0.00014 0.00015 -3.14113 D61 3.14006 0.00000 0.00016 -0.00019 -0.00003 3.14003 D62 -0.00097 0.00000 0.00004 -0.00012 -0.00008 -0.00105 D63 0.00048 0.00000 -0.00009 0.00018 0.00009 0.00057 D64 -3.14154 0.00000 -0.00009 0.00005 -0.00003 -3.14157 D65 3.14151 0.00000 0.00003 0.00011 0.00014 -3.14153 D66 -0.00050 0.00000 0.00003 -0.00001 0.00002 -0.00049 D67 -0.00046 -0.00001 0.00003 -0.00029 -0.00026 -0.00072 D68 3.14152 0.00000 0.00003 -0.00017 -0.00015 3.14137 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.028166 0.001800 NO RMS Displacement 0.005032 0.001200 NO Predicted change in Energy=-1.273433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171406 -0.825935 -0.308993 2 6 0 6.006848 0.409254 0.256425 3 16 0 4.648210 -1.574496 -0.664952 4 6 0 3.761290 -0.203069 -0.019309 5 6 0 4.638906 0.762846 0.427003 6 1 0 6.834270 1.042996 0.556813 7 6 0 2.312164 -0.153534 -0.018844 8 6 0 1.517966 0.972198 -0.092218 9 6 0 0.138585 0.652923 -0.040592 10 16 0 -1.341063 1.576425 -0.101276 11 6 0 -2.312387 0.094594 0.007631 12 6 0 -1.515434 -1.029031 0.084315 13 6 0 -3.757020 0.178150 0.007957 14 6 0 -0.135517 -0.708805 0.057542 15 1 0 1.923049 1.970393 -0.208352 16 1 0 4.305921 1.684995 0.890424 17 16 0 1.343200 -1.631649 0.117436 18 6 0 -4.561273 1.295403 -0.083135 19 6 0 -5.953243 1.000954 -0.052437 20 6 0 -6.211840 -0.336919 0.061676 21 16 0 -4.748908 -1.267856 0.135136 22 1 0 -4.164949 2.301535 -0.171217 23 1 0 -6.728929 1.756444 -0.113484 24 1 0 -1.913712 -2.034783 0.156211 25 1 0 7.093168 -1.344251 -0.536279 26 1 0 -7.169826 -0.836863 0.107901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368382 0.000000 3 S 1.734121 2.574897 0.000000 4 C 2.506100 2.343821 1.756215 0.000000 5 C 2.326901 1.423161 2.579848 1.379273 0.000000 6 H 2.163772 1.084661 3.622544 3.365679 2.216970 7 C 3.928111 3.747425 2.809573 1.449973 2.540131 8 C 4.993473 4.537457 4.075794 2.533589 3.170755 9 C 6.217233 5.880825 5.068327 3.722522 4.525883 10 S 7.889972 7.448626 6.790981 5.404380 6.058137 11 C 8.539459 8.328900 7.189446 6.081026 6.995921 12 C 7.699574 7.660484 6.232932 5.341982 6.419047 13 C 9.984102 9.769762 8.612344 7.528019 8.426687 14 C 6.318651 6.246460 4.914821 3.930240 5.009728 15 H 5.087053 4.396656 4.494577 2.852859 3.039363 16 H 3.350134 2.218698 3.627758 2.165414 1.084434 17 S 4.913511 5.092564 3.396835 2.811886 4.085476 18 C 10.942645 10.610642 9.663819 8.456627 9.229688 19 C 12.264194 11.978701 10.926981 9.788918 10.605667 20 C 12.398439 12.242999 10.954463 9.974357 10.912453 21 S 10.938272 10.886399 9.436100 8.577942 9.609370 22 H 10.800013 10.355146 9.640496 8.313928 8.957304 23 H 13.157718 12.812173 11.867543 10.672079 11.423968 24 H 8.188215 8.289670 6.629102 5.965873 7.129997 25 H 1.081646 2.209809 2.459144 3.559630 3.375081 26 H 13.347749 13.236299 11.866229 10.950214 11.920866 6 7 8 9 10 6 H 0.000000 7 C 4.713015 0.000000 8 C 5.356244 1.379640 0.000000 9 C 6.733591 2.318467 1.416790 0.000000 10 S 8.219106 4.042971 2.922194 1.745250 0.000000 11 C 9.212079 4.631278 3.930872 2.514223 1.775149 12 C 8.615922 3.927804 3.638351 2.362276 2.617871 13 C 10.640706 6.078299 5.335356 3.924730 2.793556 14 C 7.203889 2.511036 2.362669 1.392503 2.588598 15 H 5.056247 2.167577 1.083501 2.224451 3.289545 16 H 2.629831 2.860424 3.040783 4.393023 5.734430 17 S 6.123612 1.772649 2.618113 2.587536 4.188656 18 C 11.416288 7.024790 6.087831 4.743759 3.232499 19 C 12.802087 8.345712 7.471370 6.101773 4.648199 20 C 13.128225 8.526356 7.841387 6.427918 5.235637 21 S 11.818962 7.150115 6.659071 5.254318 4.445135 22 H 11.094899 6.928461 5.836857 4.610357 2.916335 23 H 13.598481 9.241122 8.284128 6.955992 5.390887 24 H 9.282262 4.629014 4.569471 3.387391 3.665385 25 H 2.638338 4.954145 6.053595 7.252630 8.936209 26 H 14.136835 9.507425 8.876400 7.460187 6.312067 11 12 13 14 15 11 C 0.000000 12 C 1.379691 0.000000 13 C 1.447048 2.547121 0.000000 14 C 2.320927 1.416839 3.728865 0.000000 15 H 4.637261 4.572239 5.960043 3.389174 0.000000 16 H 6.863723 6.473324 8.249869 5.113740 2.639477 17 S 4.044167 2.921650 5.412911 1.744085 3.662932 18 C 2.551013 3.835122 1.379628 4.860447 6.520561 19 C 3.752457 4.881976 2.346071 6.064759 7.937260 20 C 3.923628 4.747184 2.508848 6.087693 8.460084 21 S 2.794488 3.242679 1.758109 4.647788 7.424234 22 H 2.886964 4.263554 2.169625 5.034958 6.097111 23 H 4.720409 5.914265 3.367195 7.041292 8.655143 24 H 2.171466 1.084127 2.883892 2.220344 5.558334 25 H 9.530508 8.636697 10.969981 7.280818 6.150166 26 H 4.946957 5.657706 3.561950 7.035655 9.521611 16 17 18 19 20 16 H 0.000000 17 S 4.513906 0.000000 18 C 8.928982 6.593228 0.000000 19 C 10.325083 7.758707 1.423104 0.000000 20 C 10.742357 7.665381 2.325901 1.367405 0.000000 21 S 9.554041 6.102986 2.579369 2.575482 1.735572 22 H 8.559372 6.774435 1.084958 2.214411 3.347452 23 H 11.080652 8.757384 2.216352 1.084519 2.163384 24 H 7.284205 3.281996 4.261103 5.057375 4.622292 25 H 4.356669 5.794141 11.958223 13.264348 13.356478 26 H 11.775605 8.550052 3.374552 2.209831 1.081582 21 22 23 24 25 21 S 0.000000 22 H 3.629795 0.000000 23 H 3.623354 2.621917 0.000000 24 H 2.937168 4.896829 6.134530 0.000000 25 H 11.861340 11.839351 14.171925 9.059816 0.000000 26 H 2.459135 4.353933 2.639819 5.391112 14.286547 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208298 -0.256171 -0.150761 2 6 0 5.956457 0.987817 0.360647 3 16 0 4.741695 -1.113578 -0.498765 4 6 0 3.759048 0.223652 0.076138 5 6 0 4.566190 1.260468 0.495581 6 1 0 6.736969 1.684346 0.647242 7 6 0 2.309893 0.181114 0.052425 8 6 0 1.448028 1.250322 -0.079443 9 6 0 0.090710 0.846499 -0.035766 10 16 0 -1.442676 1.671064 -0.157084 11 6 0 -2.320847 0.136165 -0.001997 12 6 0 -1.456424 -0.930634 0.133133 13 6 0 -3.767651 0.127832 -0.027183 14 6 0 -0.099074 -0.524830 0.114255 15 1 0 1.791656 2.266732 -0.230450 16 1 0 4.167753 2.177512 0.915431 17 16 0 1.433356 -1.348830 0.234742 18 6 0 -4.638701 1.187234 -0.176555 19 6 0 -6.009767 0.806526 -0.155003 20 6 0 -6.185861 -0.539388 0.010234 21 16 0 -4.668917 -1.371915 0.144367 22 1 0 -4.304813 2.212131 -0.299999 23 1 0 -6.830138 1.508209 -0.259001 24 1 0 -1.791997 -1.955926 0.240361 25 1 0 7.164690 -0.723672 -0.342369 26 1 0 -7.111245 -1.096848 0.062403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832099 0.1095392 0.1016887 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8699708951 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000318 0.000000 -0.000011 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03069522 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027479 -0.000014326 0.000010715 2 6 0.000007624 0.000014243 -0.000018944 3 16 0.000022542 -0.000017411 -0.000013933 4 6 -0.000026760 0.000014169 0.000004308 5 6 -0.000011735 -0.000007177 0.000006240 6 1 -0.000005928 0.000002354 0.000005268 7 6 0.000032739 0.000010930 -0.000025577 8 6 0.000018504 -0.000004034 0.000044596 9 6 -0.000013925 0.000001528 0.000007045 10 16 0.000005362 0.000005566 0.000000071 11 6 0.000008535 0.000008275 0.000027458 12 6 -0.000008722 -0.000004689 -0.000047070 13 6 -0.000002543 -0.000001374 0.000025010 14 6 0.000025158 0.000001921 0.000003526 15 1 -0.000009794 0.000006096 -0.000009504 16 1 0.000009979 -0.000002688 0.000016722 17 16 -0.000025791 -0.000025610 0.000000992 18 6 0.000002867 -0.000000530 -0.000026575 19 6 -0.000001256 0.000002997 0.000002827 20 6 0.000003261 0.000001039 0.000003516 21 16 -0.000001810 0.000003903 0.000010086 22 1 0.000000489 0.000001141 -0.000004977 23 1 0.000001010 0.000002722 0.000002593 24 1 -0.000000778 -0.000000606 -0.000017312 25 1 -0.000000919 -0.000000650 -0.000001610 26 1 -0.000000630 0.000002210 -0.000005473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047070 RMS 0.000014373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039618 RMS 0.000009538 Search for a local minimum. Step number 9 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.95D-07 DEPred=-1.27D-06 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 1.0197D+00 6.9123D-02 Trust test= 7.81D-01 RLast= 2.30D-02 DXMaxT set to 6.06D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00304 0.00979 0.01546 0.01591 0.01653 Eigenvalues --- 0.01688 0.01703 0.01718 0.01748 0.01872 Eigenvalues --- 0.01937 0.01995 0.01999 0.02041 0.02097 Eigenvalues --- 0.02103 0.02126 0.02140 0.02256 0.02269 Eigenvalues --- 0.02648 0.03504 0.04152 0.15827 0.15968 Eigenvalues --- 0.15990 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16017 0.18084 0.22128 0.22216 0.23607 Eigenvalues --- 0.23713 0.23782 0.24256 0.24908 0.24999 Eigenvalues --- 0.25001 0.25011 0.26126 0.27152 0.27895 Eigenvalues --- 0.28923 0.29192 0.30344 0.30404 0.31135 Eigenvalues --- 0.31166 0.35401 0.35406 0.35454 0.35456 Eigenvalues --- 0.35501 0.35508 0.35805 0.35808 0.38671 Eigenvalues --- 0.39682 0.40757 0.40923 0.41250 0.42098 Eigenvalues --- 0.42825 0.46030 0.46466 0.46960 0.47878 Eigenvalues --- 0.49954 0.50175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.16579025D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86100 0.09210 0.06133 -0.01843 0.00401 Iteration 1 RMS(Cart)= 0.00131395 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58587 0.00001 0.00001 -0.00003 -0.00002 2.58585 R2 3.27701 -0.00001 0.00001 -0.00005 -0.00004 3.27698 R3 2.04401 0.00000 -0.00001 0.00001 0.00001 2.04402 R4 2.68938 -0.00001 -0.00003 0.00004 0.00002 2.68940 R5 2.04971 0.00000 0.00000 -0.00001 0.00000 2.04971 R6 3.31877 0.00002 -0.00002 0.00028 0.00027 3.31904 R7 2.60645 0.00000 0.00000 -0.00007 -0.00007 2.60638 R8 2.74005 -0.00003 -0.00002 0.00000 -0.00002 2.74003 R9 2.04928 0.00000 0.00001 0.00001 0.00001 2.04930 R10 2.60714 -0.00001 0.00000 -0.00009 -0.00009 2.60705 R11 3.34982 0.00003 -0.00003 0.00037 0.00034 3.35017 R12 2.67734 -0.00001 -0.00002 0.00004 0.00002 2.67736 R13 2.04752 0.00000 0.00001 0.00000 0.00001 2.04753 R14 3.29804 -0.00001 0.00001 -0.00005 -0.00004 3.29801 R15 2.63145 0.00000 0.00001 -0.00004 -0.00003 2.63142 R16 3.35454 0.00000 0.00000 -0.00003 -0.00003 3.35452 R17 2.60724 0.00000 0.00001 -0.00001 0.00000 2.60724 R18 2.73452 0.00000 0.00000 0.00001 0.00001 2.73453 R19 2.67744 0.00000 -0.00002 0.00004 0.00002 2.67746 R20 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R21 2.60712 0.00000 0.00000 0.00000 0.00000 2.60711 R22 3.32235 0.00000 0.00000 -0.00001 -0.00001 3.32234 R23 3.29584 -0.00001 0.00000 -0.00002 -0.00001 3.29583 R24 2.68928 0.00000 0.00000 0.00000 0.00000 2.68927 R25 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R26 2.58402 0.00000 0.00000 0.00000 0.00000 2.58402 R27 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R28 3.27976 0.00000 0.00000 -0.00001 0.00000 3.27975 R29 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 A1 1.94855 0.00001 0.00002 0.00004 0.00006 1.94861 A2 2.24191 -0.00001 0.00000 -0.00005 -0.00004 2.24186 A3 2.09272 -0.00001 -0.00002 0.00001 -0.00001 2.09271 A4 1.97076 0.00000 0.00000 -0.00001 -0.00001 1.97075 A5 2.15328 0.00001 0.00000 0.00009 0.00009 2.15338 A6 2.15902 -0.00001 0.00000 -0.00009 -0.00008 2.15893 A7 1.60184 -0.00001 -0.00003 -0.00001 -0.00004 1.60180 A8 1.92249 0.00001 0.00004 -0.00008 -0.00005 1.92245 A9 2.13119 0.00001 -0.00004 0.00001 -0.00002 2.13117 A10 2.22924 -0.00002 0.00000 0.00007 0.00007 2.22931 A11 1.98103 0.00000 -0.00002 0.00006 0.00005 1.98107 A12 2.16234 -0.00001 0.00002 -0.00015 -0.00013 2.16221 A13 2.13934 0.00001 0.00000 0.00008 0.00009 2.13943 A14 2.21828 -0.00002 0.00002 0.00004 0.00006 2.21834 A15 2.11512 0.00002 -0.00005 0.00007 0.00002 2.11513 A16 1.94960 0.00000 0.00004 -0.00012 -0.00008 1.94952 A17 1.95481 0.00000 -0.00002 0.00008 0.00006 1.95487 A18 2.14385 0.00001 0.00000 0.00009 0.00009 2.14394 A19 2.18402 -0.00001 0.00002 -0.00018 -0.00016 2.18386 A20 2.35310 -0.00001 0.00000 -0.00008 -0.00007 2.35303 A21 1.99828 0.00000 -0.00001 0.00002 0.00002 1.99830 A22 1.93160 0.00001 0.00000 0.00005 0.00006 1.93165 A23 1.59085 -0.00001 -0.00001 -0.00002 -0.00003 1.59082 A24 1.94677 0.00001 0.00001 0.00001 0.00002 1.94679 A25 2.09218 0.00000 -0.00001 0.00002 0.00001 2.09219 A26 2.24424 -0.00001 0.00000 -0.00004 -0.00004 2.24420 A27 1.95785 0.00000 0.00000 0.00000 -0.00001 1.95784 A28 2.14958 0.00000 0.00000 0.00000 0.00000 2.14958 A29 2.17575 0.00000 0.00000 0.00001 0.00001 2.17576 A30 2.25071 0.00000 0.00000 -0.00002 -0.00002 2.25069 A31 2.11269 0.00000 0.00000 0.00001 0.00001 2.11270 A32 1.91979 0.00000 0.00000 0.00001 0.00001 1.91980 A33 1.99771 -0.00001 0.00000 -0.00004 -0.00004 1.99767 A34 1.93153 0.00001 0.00002 0.00002 0.00003 1.93156 A35 2.35394 0.00000 -0.00001 0.00003 0.00001 2.35396 A36 1.59040 -0.00001 -0.00003 0.00000 -0.00003 1.59036 A37 1.98364 0.00000 0.00000 0.00000 0.00000 1.98363 A38 2.14528 0.00000 0.00000 0.00001 0.00001 2.14529 A39 2.15427 0.00000 0.00000 0.00000 0.00000 2.15426 A40 1.97058 0.00000 0.00000 -0.00001 0.00000 1.97057 A41 2.15825 0.00000 0.00000 0.00000 0.00000 2.15824 A42 2.15436 0.00000 0.00000 0.00001 0.00001 2.15437 A43 1.94865 0.00000 0.00000 0.00001 0.00001 1.94866 A44 2.24378 0.00000 0.00000 0.00000 0.00000 2.24378 A45 2.09075 0.00000 0.00000 0.00000 0.00000 2.09075 A46 1.60213 0.00000 0.00000 -0.00001 -0.00001 1.60212 D1 0.01355 0.00001 -0.00009 0.00017 0.00008 0.01363 D2 3.13877 0.00000 0.00000 -0.00009 -0.00009 3.13867 D3 -3.12483 0.00000 -0.00004 -0.00001 -0.00005 -3.12488 D4 0.00038 0.00000 0.00005 -0.00027 -0.00022 0.00016 D5 -0.01224 -0.00001 0.00011 -0.00013 -0.00002 -0.01225 D6 3.12646 0.00000 0.00007 0.00003 0.00009 3.12655 D7 -0.00776 -0.00001 0.00000 -0.00012 -0.00012 -0.00788 D8 3.10125 -0.00001 0.00015 -0.00009 0.00006 3.10131 D9 -3.13292 0.00000 -0.00008 0.00014 0.00006 -3.13287 D10 -0.02390 0.00000 0.00007 0.00016 0.00023 -0.02367 D11 0.00774 0.00000 -0.00011 0.00006 -0.00005 0.00769 D12 3.12661 0.00000 0.00000 -0.00003 -0.00003 3.12658 D13 -0.00158 0.00001 0.00008 0.00002 0.00010 -0.00148 D14 -3.11108 0.00000 -0.00007 0.00000 -0.00007 -3.11115 D15 -3.11884 0.00001 -0.00004 0.00012 0.00008 -3.11876 D16 0.05484 0.00001 -0.00019 0.00009 -0.00009 0.05475 D17 -2.62590 0.00000 -0.00077 -0.00044 -0.00121 -2.62710 D18 0.53852 0.00000 -0.00077 -0.00023 -0.00101 0.53751 D19 0.48872 0.00000 -0.00063 -0.00055 -0.00118 0.48754 D20 -2.63005 0.00000 -0.00064 -0.00034 -0.00098 -2.63103 D21 -3.12137 0.00000 -0.00018 0.00011 -0.00007 -3.12144 D22 0.05282 0.00001 -0.00019 0.00028 0.00009 0.05292 D23 -0.00079 -0.00001 -0.00017 -0.00008 -0.00025 -0.00104 D24 -3.10978 0.00001 -0.00018 0.00009 -0.00009 -3.10987 D25 3.13125 0.00000 0.00014 -0.00011 0.00003 3.13127 D26 0.00924 0.00000 0.00013 0.00006 0.00019 0.00944 D27 -3.12839 0.00001 0.00008 0.00023 0.00031 -3.12808 D28 -0.01128 0.00001 0.00014 0.00006 0.00019 -0.01108 D29 -0.02029 0.00000 0.00008 0.00007 0.00015 -0.02014 D30 3.09682 -0.00001 0.00014 -0.00011 0.00003 3.09685 D31 3.11764 0.00001 0.00011 0.00007 0.00018 3.11783 D32 -0.00014 0.00001 0.00006 0.00025 0.00030 0.00016 D33 -3.12231 0.00000 -0.00010 0.00006 -0.00004 -3.12235 D34 0.01810 0.00000 -0.00003 -0.00001 -0.00004 0.01806 D35 0.00073 0.00000 -0.00006 -0.00008 -0.00013 0.00059 D36 3.14114 -0.00001 0.00001 -0.00015 -0.00014 3.14100 D37 -0.00047 -0.00001 -0.00004 -0.00036 -0.00041 -0.00088 D38 3.14056 -0.00001 -0.00002 -0.00033 -0.00034 3.14022 D39 0.00096 0.00001 0.00002 0.00038 0.00040 0.00136 D40 -3.14047 0.00001 -0.00003 0.00043 0.00040 -3.14007 D41 -3.14002 0.00001 -0.00001 0.00034 0.00033 -3.13968 D42 0.00174 0.00001 -0.00006 0.00039 0.00033 0.00207 D43 0.01451 0.00003 -0.00035 0.00322 0.00287 0.01738 D44 -3.12787 0.00003 -0.00037 0.00320 0.00282 -3.12505 D45 -3.12774 0.00004 -0.00032 0.00326 0.00295 -3.12480 D46 0.01306 0.00004 -0.00034 0.00324 0.00290 0.01595 D47 -0.00111 -0.00001 0.00002 -0.00020 -0.00018 -0.00128 D48 -3.14114 0.00000 -0.00006 -0.00011 -0.00018 -3.14131 D49 3.14032 0.00000 0.00008 -0.00025 -0.00018 3.14015 D50 0.00029 0.00000 -0.00001 -0.00016 -0.00017 0.00012 D51 3.14039 0.00000 0.00000 0.00006 0.00006 3.14045 D52 0.00030 0.00000 -0.00003 0.00026 0.00023 0.00053 D53 -0.00048 0.00000 0.00003 0.00008 0.00011 -0.00038 D54 -3.14057 0.00001 -0.00001 0.00028 0.00028 -3.14030 D55 -3.14026 0.00000 -0.00002 -0.00006 -0.00008 -3.14034 D56 0.00068 0.00000 -0.00004 -0.00008 -0.00013 0.00055 D57 -0.01525 0.00000 -0.00006 -0.00003 -0.00008 -0.01533 D58 3.12483 0.00000 0.00003 -0.00011 -0.00008 3.12474 D59 -0.00005 0.00000 0.00001 -0.00003 -0.00003 -0.00008 D60 -3.14113 0.00000 -0.00002 0.00003 0.00002 -3.14111 D61 3.14003 0.00000 0.00004 -0.00024 -0.00020 3.13983 D62 -0.00105 0.00000 0.00002 -0.00017 -0.00015 -0.00120 D63 0.00057 0.00000 -0.00004 -0.00003 -0.00007 0.00050 D64 -3.14157 0.00000 -0.00002 0.00010 0.00008 -3.14149 D65 -3.14153 0.00000 -0.00002 -0.00010 -0.00012 3.14154 D66 -0.00049 0.00000 0.00001 0.00003 0.00003 -0.00045 D67 -0.00072 0.00000 0.00005 0.00007 0.00011 -0.00061 D68 3.14137 0.00000 0.00003 -0.00005 -0.00002 3.14135 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007028 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-2.755547D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171457 -0.825877 -0.308992 2 6 0 6.006889 0.409265 0.256502 3 16 0 4.648332 -1.574475 -0.665081 4 6 0 3.761310 -0.203000 -0.019293 5 6 0 4.638931 0.762797 0.427150 6 1 0 6.834238 1.043016 0.557068 7 6 0 2.312193 -0.153496 -0.018905 8 6 0 1.517936 0.972228 -0.090886 9 6 0 0.138546 0.652853 -0.039902 10 16 0 -1.341034 1.576468 -0.099973 11 6 0 -2.312392 0.094573 0.007499 12 6 0 -1.515498 -1.029188 0.082783 13 6 0 -3.757026 0.178165 0.008138 14 6 0 -0.135556 -0.708976 0.056606 15 1 0 1.922856 1.970641 -0.205767 16 1 0 4.306058 1.684974 0.890613 17 16 0 1.343126 -1.631917 0.115665 18 6 0 -4.561261 1.295283 -0.084707 19 6 0 -5.953231 1.000948 -0.052952 20 6 0 -6.211834 -0.336707 0.063679 21 16 0 -4.748916 -1.267581 0.138161 22 1 0 -4.164934 2.301224 -0.174936 23 1 0 -6.728909 1.756356 -0.115116 24 1 0 -1.913829 -2.035018 0.153290 25 1 0 7.093252 -1.344102 -0.536366 26 1 0 -7.169822 -0.836536 0.111104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368372 0.000000 3 S 1.734102 2.574921 0.000000 4 C 2.506134 2.343834 1.756358 0.000000 5 C 2.326892 1.423171 2.579903 1.379237 0.000000 6 H 2.163816 1.084659 3.622581 3.365655 2.216929 7 C 3.928125 3.747443 2.809674 1.449962 2.540131 8 C 4.993596 4.537434 4.076122 2.533577 3.170620 9 C 6.217320 5.880872 5.068531 3.722543 4.525891 10 S 7.890023 7.448585 6.791192 5.404344 6.058044 11 C 8.539502 8.328954 7.189559 6.081046 6.995965 12 C 7.699617 7.660655 6.232932 5.342070 6.419252 13 C 9.984160 9.769807 8.612492 7.528042 8.426711 14 C 6.318682 6.246604 4.914825 3.930310 5.009904 15 H 5.087413 4.396693 4.495223 2.852963 3.039166 16 H 3.350095 2.218638 3.627856 2.165439 1.084441 17 S 4.913534 5.092834 3.396653 2.812051 4.085831 18 C 10.942617 10.610715 9.663796 8.456614 9.229793 19 C 12.264213 11.978745 10.927060 9.788919 10.605711 20 C 12.398551 12.242992 10.954742 9.974385 10.912384 21 S 10.938446 10.886375 9.436506 8.577999 9.609247 22 H 10.799894 10.355271 9.640277 8.313886 8.957527 23 H 13.157695 12.812233 11.867540 10.672064 11.424053 24 H 8.188258 8.289931 6.629010 5.966010 7.130317 25 H 1.081649 2.209779 2.459121 3.559680 3.375068 26 H 13.347896 13.236272 11.866583 10.950252 11.920755 6 7 8 9 10 6 H 0.000000 7 C 4.712990 0.000000 8 C 5.356111 1.379594 0.000000 9 C 6.733565 2.318487 1.416799 0.000000 10 S 8.218963 4.042947 2.922140 1.745231 0.000000 11 C 9.212080 4.631309 3.930823 2.514164 1.775134 12 C 8.616094 3.927900 3.638344 2.362239 2.617877 13 C 10.640685 6.078335 5.335313 3.924680 2.793556 14 C 7.204024 2.511122 2.362676 1.392488 2.588619 15 H 5.056093 2.167592 1.083506 2.224374 3.289308 16 H 2.629650 2.860541 3.040554 4.393096 5.734343 17 S 6.123922 1.772831 2.618166 2.587545 4.188669 18 C 11.416345 7.024790 6.087779 4.743723 3.232516 19 C 12.802081 8.345726 7.471319 6.101728 4.648204 20 C 13.128103 8.526396 7.841336 6.427852 5.235620 21 S 11.818790 7.150183 6.659027 5.254241 4.445108 22 H 11.095076 6.928432 5.836806 4.610347 2.916385 23 H 13.598516 9.241121 8.284075 6.955955 5.390898 24 H 9.282565 4.629151 4.569481 3.387361 3.665388 25 H 2.638374 4.954174 6.053758 7.252741 8.936295 26 H 14.136666 9.507474 8.876349 7.460115 6.312045 11 12 13 14 15 11 C 0.000000 12 C 1.379691 0.000000 13 C 1.447051 2.547101 0.000000 14 C 2.320930 1.416849 3.728862 0.000000 15 H 4.637073 4.572145 5.959848 3.389136 0.000000 16 H 6.863902 6.473777 8.250004 5.114147 2.638807 17 S 4.044166 2.921659 5.412902 1.744078 3.663035 18 C 2.551004 3.835087 1.379626 4.860442 6.520318 19 C 3.752450 4.881942 2.346065 6.064750 7.937028 20 C 3.923622 4.747154 2.508837 6.087676 8.459884 21 S 2.794492 3.242667 1.758105 4.647772 7.424076 22 H 2.886954 4.263516 2.169627 5.034958 6.096837 23 H 4.720400 5.914226 3.367190 7.041282 8.654893 24 H 2.171466 1.084128 2.883856 2.220358 5.558271 25 H 9.530568 8.636730 10.970065 7.280843 6.150595 26 H 4.946951 5.657676 3.561938 7.035634 9.521421 16 17 18 19 20 16 H 0.000000 17 S 4.514563 0.000000 18 C 8.929304 6.593211 0.000000 19 C 10.325272 7.758688 1.423103 0.000000 20 C 10.742303 7.665356 2.325898 1.367406 0.000000 21 S 9.553864 6.102968 2.579371 2.575485 1.735570 22 H 8.559957 6.774420 1.084958 2.214409 3.347449 23 H 11.080933 8.757362 2.216350 1.084519 2.163388 24 H 7.284846 3.282020 4.261039 5.057312 4.622245 25 H 4.356607 5.794130 11.958179 13.264377 13.356655 26 H 11.775461 8.550026 3.374549 2.209831 1.081582 21 22 23 24 25 21 S 0.000000 22 H 3.629798 0.000000 23 H 3.623357 2.621913 0.000000 24 H 2.937160 4.896754 6.134457 0.000000 25 H 11.861610 11.839164 14.171889 9.059829 0.000000 26 H 2.459130 4.353930 2.639824 5.391068 14.286782 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208363 -0.256038 -0.150267 2 6 0 5.956438 0.987936 0.361109 3 16 0 4.741888 -1.113528 -0.498506 4 6 0 3.759049 0.223773 0.076338 5 6 0 4.566137 1.260517 0.495939 6 1 0 6.736830 1.684508 0.647922 7 6 0 2.309910 0.181179 0.052388 8 6 0 1.447960 1.250409 -0.078256 9 6 0 0.090651 0.846442 -0.035344 10 16 0 -1.442683 1.671119 -0.156281 11 6 0 -2.320853 0.136092 -0.002622 12 6 0 -1.456454 -0.930881 0.131281 13 6 0 -3.767663 0.127784 -0.027661 14 6 0 -0.099093 -0.525045 0.113126 15 1 0 1.791391 2.267071 -0.228052 16 1 0 4.167749 2.177620 0.915726 17 16 0 1.433321 -1.349147 0.233011 18 6 0 -4.638655 1.186960 -0.178948 19 6 0 -6.009743 0.806389 -0.156474 20 6 0 -6.185901 -0.539199 0.011339 21 16 0 -4.668996 -1.371590 0.146717 22 1 0 -4.304713 2.211576 -0.304559 23 1 0 -6.830079 1.507926 -0.261724 24 1 0 -1.792047 -1.956308 0.237154 25 1 0 7.164813 -0.723448 -0.341825 26 1 0 -7.111312 -1.096506 0.064634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832240 0.1095376 0.1016871 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8611815505 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2131.03069565 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004909 -0.000012156 0.000003512 2 6 -0.000009694 0.000011919 -0.000001769 3 16 -0.000013324 0.000027774 0.000002053 4 6 -0.000026597 -0.000049901 -0.000017536 5 6 0.000013517 0.000022372 0.000007851 6 1 -0.000000084 -0.000001434 -0.000001810 7 6 0.000019569 -0.000062724 0.000001949 8 6 -0.000010528 0.000029023 0.000011840 9 6 0.000008950 0.000008043 -0.000002758 10 16 0.000000800 0.000006303 0.000036608 11 6 -0.000002459 -0.000000655 -0.000000580 12 6 0.000001965 -0.000004122 -0.000027051 13 6 0.000002811 -0.000000421 -0.000000135 14 6 0.000008057 -0.000000359 0.000004996 15 1 -0.000001172 0.000000583 -0.000009902 16 1 0.000002691 -0.000009475 0.000016616 17 16 0.000015535 0.000021939 -0.000011054 18 6 0.000000527 0.000001227 -0.000021215 19 6 -0.000001894 0.000002205 0.000007646 20 6 0.000001230 -0.000000183 -0.000013257 21 16 -0.000001871 0.000006399 0.000032232 22 1 0.000000956 0.000000946 -0.000002591 23 1 0.000000526 0.000002537 0.000004610 24 1 -0.000000999 0.000000585 -0.000013589 25 1 -0.000002623 -0.000002747 0.000000376 26 1 -0.000000981 0.000002323 -0.000007042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062724 RMS 0.000014688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040587 RMS 0.000009845 Search for a local minimum. Step number 10 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.27D-07 DEPred=-2.76D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 6.35D-03 DXMaxT set to 6.06D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00390 0.01553 0.01652 0.01676 Eigenvalues --- 0.01686 0.01715 0.01718 0.01839 0.01861 Eigenvalues --- 0.01988 0.01995 0.02040 0.02062 0.02098 Eigenvalues --- 0.02110 0.02133 0.02247 0.02267 0.02348 Eigenvalues --- 0.03329 0.03686 0.04175 0.15948 0.15990 Eigenvalues --- 0.15999 0.15999 0.16000 0.16001 0.16011 Eigenvalues --- 0.16229 0.18999 0.22128 0.22269 0.23642 Eigenvalues --- 0.23742 0.23789 0.24272 0.24998 0.25001 Eigenvalues --- 0.25010 0.25106 0.26599 0.27895 0.28579 Eigenvalues --- 0.29191 0.30311 0.30362 0.31035 0.31163 Eigenvalues --- 0.33317 0.35401 0.35425 0.35454 0.35456 Eigenvalues --- 0.35505 0.35510 0.35805 0.35812 0.38672 Eigenvalues --- 0.39845 0.40761 0.40927 0.41505 0.42268 Eigenvalues --- 0.42873 0.46460 0.46762 0.47490 0.49268 Eigenvalues --- 0.50101 0.50178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.83288044D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.18677 -2.66208 -0.45864 -0.02391 -0.04214 Iteration 1 RMS(Cart)= 0.01473767 RMS(Int)= 0.00011249 Iteration 2 RMS(Cart)= 0.00014400 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58585 0.00001 -0.00012 -0.00007 -0.00019 2.58566 R2 3.27698 0.00000 -0.00010 -0.00024 -0.00033 3.27665 R3 2.04402 0.00000 0.00003 0.00003 0.00006 2.04408 R4 2.68940 -0.00001 0.00013 0.00013 0.00026 2.68967 R5 2.04971 0.00000 -0.00001 -0.00002 -0.00003 2.04967 R6 3.31904 -0.00003 0.00122 0.00110 0.00232 3.32136 R7 2.60638 0.00002 -0.00032 -0.00028 -0.00059 2.60579 R8 2.74003 -0.00004 -0.00002 -0.00027 -0.00029 2.73974 R9 2.04930 0.00000 0.00005 0.00005 0.00011 2.04940 R10 2.60705 0.00003 -0.00039 -0.00034 -0.00073 2.60633 R11 3.35017 -0.00003 0.00154 0.00146 0.00300 3.35317 R12 2.67736 -0.00001 0.00009 0.00012 0.00021 2.67757 R13 2.04753 0.00000 0.00004 0.00005 0.00009 2.04762 R14 3.29801 0.00000 -0.00015 -0.00020 -0.00034 3.29766 R15 2.63142 0.00001 -0.00015 -0.00015 -0.00029 2.63113 R16 3.35452 0.00000 -0.00013 -0.00011 -0.00024 3.35428 R17 2.60724 0.00000 0.00001 -0.00002 -0.00001 2.60722 R18 2.73453 0.00000 0.00002 0.00004 0.00007 2.73460 R19 2.67746 0.00000 0.00007 0.00014 0.00022 2.67767 R20 2.04870 0.00000 0.00001 0.00001 0.00001 2.04872 R21 2.60711 0.00000 -0.00001 -0.00001 -0.00003 2.60709 R22 3.32234 0.00000 -0.00004 -0.00005 -0.00008 3.32226 R23 3.29583 0.00000 -0.00003 -0.00010 -0.00013 3.29570 R24 2.68927 0.00000 -0.00001 0.00001 0.00001 2.68928 R25 2.05027 0.00000 0.00000 0.00000 0.00000 2.05028 R26 2.58402 0.00000 0.00001 0.00000 0.00001 2.58403 R27 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R28 3.27975 0.00000 -0.00001 -0.00004 -0.00005 3.27971 R29 2.04389 0.00000 0.00000 0.00000 0.00000 2.04390 A1 1.94861 0.00000 0.00020 0.00027 0.00047 1.94907 A2 2.24186 0.00000 -0.00016 -0.00025 -0.00041 2.24146 A3 2.09271 0.00000 -0.00003 -0.00002 -0.00005 2.09265 A4 1.97075 0.00000 -0.00003 -0.00009 -0.00013 1.97063 A5 2.15338 0.00000 0.00037 0.00047 0.00084 2.15421 A6 2.15893 0.00000 -0.00034 -0.00039 -0.00073 2.15820 A7 1.60180 0.00000 -0.00014 -0.00017 -0.00031 1.60149 A8 1.92245 0.00001 -0.00028 -0.00020 -0.00048 1.92197 A9 2.13117 0.00001 -0.00027 0.00002 -0.00025 2.13092 A10 2.22931 -0.00002 0.00055 0.00017 0.00072 2.23004 A11 1.98107 -0.00001 0.00026 0.00019 0.00045 1.98152 A12 2.16221 0.00000 -0.00059 -0.00059 -0.00118 2.16103 A13 2.13943 0.00001 0.00036 0.00040 0.00076 2.14019 A14 2.21834 -0.00002 0.00056 0.00006 0.00062 2.21896 A15 2.11513 0.00001 -0.00015 0.00026 0.00010 2.11523 A16 1.94952 0.00001 -0.00042 -0.00033 -0.00075 1.94877 A17 1.95487 -0.00001 0.00033 0.00026 0.00059 1.95546 A18 2.14394 0.00001 0.00038 0.00044 0.00082 2.14476 A19 2.18386 0.00000 -0.00070 -0.00073 -0.00143 2.18243 A20 2.35303 0.00000 -0.00030 -0.00032 -0.00062 2.35240 A21 1.99830 -0.00001 0.00009 0.00003 0.00012 1.99842 A22 1.93165 0.00000 0.00022 0.00028 0.00050 1.93215 A23 1.59082 0.00000 -0.00010 -0.00013 -0.00023 1.59060 A24 1.94679 0.00000 0.00007 0.00009 0.00016 1.94695 A25 2.09219 0.00000 0.00007 0.00010 0.00017 2.09236 A26 2.24420 0.00000 -0.00014 -0.00019 -0.00034 2.24387 A27 1.95784 0.00000 -0.00002 -0.00002 -0.00004 1.95780 A28 2.14958 0.00000 -0.00001 -0.00002 -0.00003 2.14955 A29 2.17576 0.00000 0.00003 0.00004 0.00007 2.17583 A30 2.25069 0.00000 -0.00006 -0.00007 -0.00013 2.25056 A31 2.11270 0.00000 0.00002 0.00004 0.00007 2.11277 A32 1.91980 0.00000 0.00003 0.00003 0.00006 1.91986 A33 1.99767 0.00000 -0.00017 -0.00023 -0.00039 1.99727 A34 1.93156 0.00001 0.00009 0.00018 0.00027 1.93184 A35 2.35396 -0.00001 0.00007 0.00004 0.00012 2.35407 A36 1.59036 -0.00001 -0.00009 -0.00015 -0.00024 1.59012 A37 1.98363 0.00000 -0.00002 -0.00002 -0.00004 1.98360 A38 2.14529 0.00000 0.00003 0.00003 0.00006 2.14534 A39 2.15426 0.00000 -0.00001 -0.00001 -0.00003 2.15424 A40 1.97057 0.00000 -0.00001 -0.00002 -0.00004 1.97054 A41 2.15824 0.00000 -0.00001 0.00000 -0.00001 2.15823 A42 2.15437 0.00000 0.00002 0.00003 0.00005 2.15442 A43 1.94866 0.00000 0.00002 0.00002 0.00004 1.94870 A44 2.24378 0.00000 0.00001 -0.00002 -0.00001 2.24377 A45 2.09075 0.00000 -0.00002 -0.00001 -0.00003 2.09072 A46 1.60212 0.00000 -0.00002 -0.00001 -0.00003 1.60208 D1 0.01363 0.00001 -0.00031 0.00072 0.00041 0.01403 D2 3.13867 0.00000 -0.00059 -0.00030 -0.00089 3.13778 D3 -3.12488 0.00000 -0.00058 0.00001 -0.00057 -3.12545 D4 0.00016 0.00000 -0.00086 -0.00101 -0.00187 -0.00170 D5 -0.01225 0.00000 0.00028 -0.00041 -0.00013 -0.01238 D6 3.12655 0.00000 0.00053 0.00023 0.00075 3.12731 D7 -0.00788 -0.00001 0.00018 -0.00074 -0.00056 -0.00844 D8 3.10131 -0.00001 0.00103 -0.00068 0.00034 3.10166 D9 -3.13287 0.00000 0.00045 0.00028 0.00072 -3.13214 D10 -0.02367 0.00000 0.00130 0.00033 0.00163 -0.02204 D11 0.00769 0.00000 -0.00018 -0.00001 -0.00019 0.00750 D12 3.12658 0.00000 0.00012 -0.00049 -0.00037 3.12621 D13 -0.00148 0.00000 0.00004 0.00041 0.00045 -0.00103 D14 -3.11115 0.00000 -0.00078 0.00038 -0.00040 -3.11155 D15 -3.11876 0.00000 -0.00027 0.00093 0.00066 -3.11809 D16 0.05475 0.00001 -0.00109 0.00090 -0.00019 0.05456 D17 -2.62710 0.00000 -0.00748 -0.00090 -0.00838 -2.63548 D18 0.53751 0.00000 -0.00678 0.00024 -0.00655 0.53096 D19 0.48754 0.00000 -0.00713 -0.00149 -0.00862 0.47893 D20 -2.63103 0.00000 -0.00644 -0.00035 -0.00678 -2.63781 D21 -3.12144 0.00000 -0.00026 0.00080 0.00054 -3.12090 D22 0.05292 0.00001 -0.00046 0.00169 0.00123 0.05415 D23 -0.00104 0.00000 -0.00090 -0.00024 -0.00114 -0.00218 D24 -3.10987 0.00001 -0.00110 0.00065 -0.00045 -3.11032 D25 3.13127 0.00000 0.00014 -0.00068 -0.00054 3.13073 D26 0.00944 0.00000 0.00072 0.00029 0.00102 0.01045 D27 -3.12808 0.00000 0.00062 0.00055 0.00117 -3.12691 D28 -0.01108 0.00000 0.00065 0.00004 0.00069 -0.01039 D29 -0.02014 -0.00001 0.00085 -0.00034 0.00051 -0.01963 D30 3.09685 -0.00001 0.00088 -0.00084 0.00003 3.09689 D31 3.11783 0.00000 0.00037 -0.00122 -0.00085 3.11698 D32 0.00016 0.00000 0.00035 -0.00073 -0.00038 -0.00022 D33 -3.12235 0.00000 -0.00009 0.00118 0.00109 -3.12126 D34 0.01806 0.00000 -0.00009 0.00018 0.00010 0.01815 D35 0.00059 0.00000 -0.00007 0.00079 0.00071 0.00131 D36 3.14100 0.00000 -0.00007 -0.00021 -0.00028 3.14072 D37 -0.00088 0.00000 -0.00055 0.00052 -0.00003 -0.00091 D38 3.14022 0.00000 -0.00067 -0.00002 -0.00068 3.13953 D39 0.00136 0.00000 0.00060 -0.00017 0.00043 0.00179 D40 -3.14007 0.00000 0.00108 0.00180 0.00288 -3.13719 D41 -3.13968 0.00000 0.00073 0.00042 0.00116 -3.13853 D42 0.00207 0.00000 0.00121 0.00239 0.00360 0.00567 D43 0.01738 0.00004 0.01028 0.02406 0.03433 0.05172 D44 -3.12505 0.00004 0.01032 0.02459 0.03491 -3.09014 D45 -3.12480 0.00004 0.01014 0.02342 0.03356 -3.09124 D46 0.01595 0.00004 0.01019 0.02395 0.03414 0.05009 D47 -0.00128 0.00000 -0.00035 -0.00040 -0.00075 -0.00203 D48 -3.14131 0.00000 -0.00035 0.00091 0.00056 -3.14075 D49 3.14015 -0.00001 -0.00084 -0.00240 -0.00324 3.13691 D50 0.00012 0.00000 -0.00084 -0.00109 -0.00193 -0.00181 D51 3.14045 0.00000 0.00020 -0.00033 -0.00013 3.14032 D52 0.00053 0.00000 0.00087 0.00172 0.00259 0.00312 D53 -0.00038 0.00000 0.00016 -0.00081 -0.00066 -0.00103 D54 -3.14030 0.00000 0.00083 0.00124 0.00207 -3.13823 D55 -3.14034 0.00000 -0.00025 0.00081 0.00056 -3.13979 D56 0.00055 0.00001 -0.00021 0.00125 0.00104 0.00159 D57 -0.01533 0.00000 -0.00035 -0.00026 -0.00062 -0.01595 D58 3.12474 0.00000 -0.00035 -0.00154 -0.00189 3.12285 D59 -0.00008 0.00000 0.00000 -0.00023 -0.00023 -0.00031 D60 -3.14111 0.00000 0.00014 0.00075 0.00089 -3.14022 D61 3.13983 -0.00001 -0.00067 -0.00230 -0.00297 3.13687 D62 -0.00120 0.00000 -0.00053 -0.00131 -0.00184 -0.00305 D63 0.00050 0.00001 -0.00017 0.00119 0.00103 0.00153 D64 -3.14149 0.00000 0.00025 0.00091 0.00116 -3.14034 D65 3.14154 0.00000 -0.00031 0.00021 -0.00009 3.14145 D66 -0.00045 0.00000 0.00011 -0.00007 0.00004 -0.00042 D67 -0.00061 -0.00001 0.00022 -0.00140 -0.00118 -0.00179 D68 3.14135 0.00000 -0.00016 -0.00114 -0.00130 3.14005 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.082655 0.001800 NO RMS Displacement 0.014742 0.001200 NO Predicted change in Energy=-2.742098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171664 -0.824274 -0.313951 2 6 0 6.007577 0.408292 0.257032 3 16 0 4.648789 -1.571629 -0.672854 4 6 0 3.761442 -0.202146 -0.019982 5 6 0 4.639578 0.760931 0.430340 6 1 0 6.834561 1.040863 0.561003 7 6 0 2.312475 -0.152796 -0.019239 8 6 0 1.517644 0.972890 -0.076601 9 6 0 0.138190 0.652722 -0.029371 10 16 0 -1.340789 1.577585 -0.078819 11 6 0 -2.312462 0.094806 0.009862 12 6 0 -1.516044 -1.030106 0.071653 13 6 0 -3.757123 0.178517 0.011661 14 6 0 -0.135865 -0.710023 0.050680 15 1 0 1.921006 1.973296 -0.179450 16 1 0 4.308163 1.681566 0.898026 17 16 0 1.342517 -1.633960 0.098653 18 6 0 -4.561345 1.293535 -0.103616 19 6 0 -5.953293 1.000187 -0.062846 20 6 0 -6.211795 -0.334653 0.082720 21 16 0 -4.748872 -1.263807 0.175722 22 1 0 -4.165105 2.296976 -0.218675 23 1 0 -6.728988 1.754139 -0.140529 24 1 0 -1.914834 -2.036714 0.126924 25 1 0 7.093535 -1.340959 -0.544659 26 1 0 -7.169748 -0.833320 0.141696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368272 0.000000 3 S 1.733926 2.575089 0.000000 4 C 2.506518 2.344034 1.757586 0.000000 5 C 2.326829 1.423310 2.580302 1.378924 0.000000 6 H 2.164189 1.084641 3.622860 3.365512 2.216616 7 C 3.928241 3.747656 2.810455 1.449807 2.540163 8 C 4.994601 4.537575 4.078500 2.533485 3.169919 9 C 6.218144 5.881452 5.070237 3.722747 4.526095 10 S 7.890575 7.448391 6.793045 5.404042 6.057306 11 C 8.539904 8.329611 7.190418 6.081232 6.996527 12 C 7.700124 7.662130 6.233193 5.342825 6.420916 13 C 9.984610 9.770485 8.613415 7.528262 8.427282 14 C 6.319093 6.247807 4.915157 3.930895 5.011258 15 H 5.090441 4.397706 4.500082 2.853977 3.038471 16 H 3.349741 2.218132 3.628632 2.165644 1.084497 17 S 4.913908 5.094965 3.395664 2.813426 4.088537 18 C 10.941976 10.612061 9.662285 8.456526 9.231780 19 C 12.264025 11.979778 10.926595 9.788949 10.607044 20 C 12.399481 12.243178 10.956883 9.974646 10.912078 21 S 10.940342 10.885942 9.440914 8.578512 9.607674 22 H 10.798151 10.357455 9.636238 8.313557 8.961199 23 H 13.156941 12.813643 11.865829 10.671958 11.426138 24 H 8.188762 8.292140 6.628505 5.967188 7.132965 25 H 1.081682 2.209501 2.458949 3.560200 3.374978 26 H 13.349194 13.236193 11.869558 10.950591 11.919947 6 7 8 9 10 6 H 0.000000 7 C 4.712829 0.000000 8 C 5.355443 1.379208 0.000000 9 C 6.733541 2.318723 1.416909 0.000000 10 S 8.217895 4.042785 2.921695 1.745049 0.000000 11 C 9.212318 4.631652 3.930422 2.513664 1.775006 12 C 8.617481 3.928803 3.638301 2.361908 2.617902 13 C 10.640920 6.078713 5.334977 3.924286 2.793608 14 C 7.205058 2.511924 2.362729 1.392332 2.588777 15 H 5.055762 2.167760 1.083555 2.223707 3.287251 16 H 2.628073 2.861648 3.039592 4.394003 5.733734 17 S 6.126254 1.774420 2.618597 2.587607 4.188754 18 C 11.418066 7.024841 6.087499 4.743604 3.233153 19 C 12.803127 8.345909 7.470999 6.101477 4.648530 20 C 13.127383 8.526819 7.840872 6.427269 5.235403 21 S 11.816762 7.150873 6.658506 5.253430 4.444472 22 H 11.098575 6.928217 5.836696 4.610613 2.917848 23 H 13.600395 9.241167 8.283801 6.955832 5.391443 24 H 9.285032 4.630405 4.569578 3.387094 3.665381 25 H 2.638680 4.954426 6.055043 7.253766 8.937155 26 H 14.135383 9.507974 8.875856 7.459460 6.311723 11 12 13 14 15 11 C 0.000000 12 C 1.379684 0.000000 13 C 1.447085 2.546921 0.000000 14 C 2.320989 1.416964 3.728879 0.000000 15 H 4.635387 4.571301 5.958095 3.388787 0.000000 16 H 6.865808 6.477457 8.251887 5.117332 2.635257 17 S 4.044180 2.921770 5.412853 1.744011 3.663917 18 C 2.550942 3.834565 1.379611 4.860342 6.518335 19 C 3.752420 4.881533 2.346030 6.064666 7.935056 20 C 3.923588 4.746984 2.508746 6.087599 8.458003 21 S 2.794536 3.242935 1.758062 4.647811 7.422416 22 H 2.886878 4.262779 2.169647 5.034816 6.094838 23 H 4.720350 5.913698 3.367154 7.041159 8.652857 24 H 2.171449 1.084134 2.883499 2.220507 5.557672 25 H 9.531091 8.637206 10.970647 7.281259 6.154082 26 H 4.946921 5.657561 3.561844 7.035553 9.519561 16 17 18 19 20 16 H 0.000000 17 S 4.519599 0.000000 18 C 8.934317 6.592930 0.000000 19 C 10.328845 7.758458 1.423108 0.000000 20 C 10.742411 7.665252 2.325877 1.367410 0.000000 21 S 9.551274 6.103112 2.579379 2.575503 1.735546 22 H 8.568665 6.773984 1.084960 2.214399 3.347424 23 H 11.086143 8.757032 2.216347 1.084518 2.163418 24 H 7.290124 3.282277 4.260016 5.056475 4.621996 25 H 4.356064 5.794300 11.957061 13.263968 13.358071 26 H 11.774512 8.549944 3.374531 2.209830 1.081583 21 22 23 24 25 21 S 0.000000 22 H 3.629808 0.000000 23 H 3.623378 2.621884 0.000000 24 H 2.937949 4.895307 6.133366 0.000000 25 H 11.864549 11.836292 14.170571 9.060122 0.000000 26 H 2.459089 4.353906 2.639860 5.390965 14.288808 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208905 -0.254764 -0.148371 2 6 0 5.956560 0.987492 0.366691 3 16 0 4.743308 -1.111704 -0.500764 4 6 0 3.759067 0.224470 0.078044 5 6 0 4.565979 1.259296 0.501669 6 1 0 6.736060 1.683441 0.657346 7 6 0 2.310126 0.181553 0.052201 8 6 0 1.447409 1.251058 -0.066522 9 6 0 0.090139 0.846040 -0.028998 10 16 0 -1.442779 1.672118 -0.142812 11 6 0 -2.320913 0.135498 -0.007426 12 6 0 -1.456748 -0.932951 0.115714 13 6 0 -3.767738 0.127161 -0.033606 14 6 0 -0.099262 -0.526881 0.104436 15 1 0 1.789050 2.269964 -0.205098 16 1 0 4.168290 2.175594 0.924014 17 16 0 1.433031 -1.352135 0.216727 18 6 0 -4.638021 1.183030 -0.209886 19 6 0 -6.009318 0.803691 -0.180171 20 6 0 -6.186235 -0.537698 0.017783 21 16 0 -4.669920 -1.367270 0.175017 22 1 0 -4.303439 2.204002 -0.360909 23 1 0 -6.829185 1.502909 -0.303021 24 1 0 -1.792506 -1.959723 0.207104 25 1 0 7.165755 -0.720895 -0.341233 26 1 0 -7.111932 -1.093406 0.081772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832618 0.1095132 0.1016800 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.7725023184 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.69D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 0.000007 0.000000 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03069995 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186065 -0.000004095 -0.000050162 2 6 -0.000196271 0.000019282 0.000120918 3 16 -0.000320168 0.000382258 0.000133127 4 6 0.000047518 -0.000582465 -0.000267266 5 6 0.000246061 0.000261137 0.000075107 6 1 0.000051895 -0.000030426 -0.000062789 7 6 -0.000166860 -0.000679552 0.000205244 8 6 -0.000256743 0.000322643 -0.000149741 9 6 0.000227224 0.000078541 -0.000045400 10 16 -0.000056432 0.000008840 0.000158577 11 6 -0.000078197 -0.000071224 -0.000036420 12 6 0.000095678 -0.000017474 -0.000020375 13 6 0.000036969 0.000034501 -0.000051782 14 6 -0.000148521 -0.000035303 0.000033614 15 1 0.000082987 -0.000048510 -0.000005497 16 1 -0.000068235 -0.000060784 0.000006725 17 16 0.000373024 0.000420807 -0.000088664 18 6 -0.000019200 0.000012751 -0.000037897 19 6 -0.000000554 -0.000006088 0.000009666 20 6 -0.000012592 -0.000006482 -0.000039513 21 16 0.000003077 0.000013294 0.000083791 22 1 0.000008675 -0.000004101 0.000001124 23 1 -0.000003295 0.000000359 0.000008380 24 1 -0.000004619 0.000009895 0.000003222 25 1 -0.000023678 -0.000022749 0.000021603 26 1 -0.000003808 0.000004946 -0.000005593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679552 RMS 0.000165296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553012 RMS 0.000078138 Search for a local minimum. Step number 11 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -4.30D-06 DEPred=-2.74D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 1.0197D+00 2.1302D-01 Trust test= 1.57D+00 RLast= 7.10D-02 DXMaxT set to 6.06D-01 ITU= 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00364 0.01577 0.01640 0.01668 Eigenvalues --- 0.01682 0.01717 0.01718 0.01849 0.01854 Eigenvalues --- 0.01989 0.01998 0.02035 0.02055 0.02103 Eigenvalues --- 0.02114 0.02133 0.02239 0.02274 0.02331 Eigenvalues --- 0.03363 0.03764 0.04174 0.15937 0.15990 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16408 0.19543 0.22129 0.22343 0.23674 Eigenvalues --- 0.23751 0.23789 0.24284 0.24999 0.25002 Eigenvalues --- 0.25015 0.25155 0.26681 0.27896 0.28708 Eigenvalues --- 0.29191 0.30334 0.30359 0.31065 0.31164 Eigenvalues --- 0.35399 0.35402 0.35454 0.35456 0.35499 Eigenvalues --- 0.35512 0.35805 0.35805 0.38670 0.39632 Eigenvalues --- 0.40684 0.40784 0.40961 0.42016 0.42659 Eigenvalues --- 0.43769 0.46466 0.46846 0.47694 0.49930 Eigenvalues --- 0.50175 1.34141 Eigenvalue 1 is 4.79D-05 Eigenvector: D44 D43 D46 D45 D19 1 0.49887 0.49115 0.48681 0.47909 -0.08700 D17 D20 D18 D42 D49 1 -0.08184 -0.06155 -0.05640 0.05040 -0.04706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.23680208D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.23743 6.48308 0.00000 -4.14846 -1.09719 Iteration 1 RMS(Cart)= 0.04770188 RMS(Int)= 0.00119625 Iteration 2 RMS(Cart)= 0.00153936 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58566 0.00004 -0.00031 -0.00030 -0.00061 2.58505 R2 3.27665 0.00008 0.00005 -0.00125 -0.00120 3.27545 R3 2.04408 -0.00001 0.00012 0.00011 0.00023 2.04431 R4 2.68967 -0.00006 0.00046 0.00051 0.00098 2.69064 R5 2.04967 0.00001 -0.00003 -0.00009 -0.00012 2.04956 R6 3.32136 -0.00046 0.00070 0.00726 0.00796 3.32932 R7 2.60579 0.00023 -0.00013 -0.00207 -0.00219 2.60359 R8 2.73974 -0.00008 0.00082 -0.00167 -0.00085 2.73889 R9 2.04940 -0.00003 -0.00013 0.00051 0.00038 2.04978 R10 2.60633 0.00027 -0.00012 -0.00255 -0.00266 2.60366 R11 3.35317 -0.00055 0.00101 0.00926 0.01027 3.36344 R12 2.67757 -0.00008 0.00031 0.00053 0.00084 2.67841 R13 2.04762 -0.00001 -0.00019 0.00050 0.00031 2.04793 R14 3.29766 0.00006 -0.00011 -0.00110 -0.00121 3.29646 R15 2.63113 0.00008 -0.00028 -0.00073 -0.00101 2.63012 R16 3.35428 0.00004 -0.00008 -0.00075 -0.00083 3.35344 R17 2.60722 0.00001 -0.00004 -0.00005 -0.00008 2.60714 R18 2.73460 -0.00001 0.00004 0.00021 0.00025 2.73485 R19 2.67767 -0.00005 0.00014 0.00068 0.00082 2.67849 R20 2.04872 -0.00001 0.00004 0.00001 0.00005 2.04877 R21 2.60709 0.00002 0.00000 -0.00011 -0.00011 2.60698 R22 3.32226 0.00001 0.00001 -0.00028 -0.00027 3.32199 R23 3.29570 0.00004 0.00005 -0.00050 -0.00045 3.29526 R24 2.68928 0.00001 -0.00002 0.00005 0.00003 2.68931 R25 2.05028 0.00000 0.00001 0.00000 0.00001 2.05029 R26 2.58403 0.00000 0.00001 0.00002 0.00002 2.58405 R27 2.04944 0.00000 0.00001 -0.00001 -0.00001 2.04943 R28 3.27971 0.00000 0.00003 -0.00019 -0.00016 3.27954 R29 2.04390 0.00000 -0.00001 0.00001 0.00001 2.04390 A1 1.94907 -0.00006 -0.00051 0.00223 0.00172 1.95079 A2 2.24146 0.00005 0.00013 -0.00170 -0.00157 2.23989 A3 2.09265 0.00001 0.00038 -0.00053 -0.00015 2.09251 A4 1.97063 -0.00001 0.00020 -0.00069 -0.00049 1.97014 A5 2.15421 -0.00007 -0.00015 0.00305 0.00289 2.15711 A6 2.15820 0.00008 -0.00003 -0.00245 -0.00249 2.15571 A7 1.60149 0.00007 0.00072 -0.00194 -0.00122 1.60026 A8 1.92197 0.00006 -0.00100 -0.00043 -0.00143 1.92054 A9 2.13092 0.00000 0.00004 -0.00089 -0.00085 2.13007 A10 2.23004 -0.00006 0.00095 0.00129 0.00225 2.23228 A11 1.98152 -0.00006 0.00061 0.00080 0.00141 1.98293 A12 2.16103 0.00011 -0.00064 -0.00310 -0.00374 2.15728 A13 2.14019 -0.00005 -0.00001 0.00241 0.00240 2.14259 A14 2.21896 -0.00005 0.00089 0.00097 0.00185 2.22081 A15 2.11523 -0.00007 0.00014 0.00029 0.00042 2.11565 A16 1.94877 0.00011 -0.00102 -0.00139 -0.00241 1.94635 A17 1.95546 -0.00010 0.00062 0.00130 0.00192 1.95738 A18 2.14476 -0.00005 0.00011 0.00252 0.00263 2.14739 A19 2.18243 0.00015 -0.00063 -0.00402 -0.00465 2.17778 A20 2.35240 0.00012 -0.00004 -0.00213 -0.00217 2.35023 A21 1.99842 -0.00004 0.00024 0.00014 0.00038 1.99879 A22 1.93215 -0.00008 -0.00018 0.00193 0.00176 1.93391 A23 1.59060 0.00003 0.00023 -0.00104 -0.00080 1.58979 A24 1.94695 -0.00002 -0.00022 0.00080 0.00058 1.94754 A25 2.09236 -0.00002 0.00016 0.00042 0.00058 2.09294 A26 2.24387 0.00004 0.00006 -0.00122 -0.00116 2.24270 A27 1.95780 0.00001 0.00004 -0.00017 -0.00013 1.95767 A28 2.14955 -0.00001 -0.00007 0.00001 -0.00007 2.14948 A29 2.17583 0.00000 0.00003 0.00013 0.00015 2.17598 A30 2.25056 0.00003 0.00001 -0.00047 -0.00047 2.25009 A31 2.11277 -0.00001 0.00000 0.00025 0.00025 2.11302 A32 1.91986 -0.00001 -0.00001 0.00022 0.00022 1.92008 A33 1.99727 0.00005 0.00013 -0.00154 -0.00141 1.99586 A34 1.93184 -0.00002 -0.00047 0.00147 0.00100 1.93284 A35 2.35407 -0.00004 0.00034 0.00006 0.00039 2.35447 A36 1.59012 0.00004 0.00063 -0.00156 -0.00092 1.58920 A37 1.98360 0.00000 0.00002 -0.00013 -0.00012 1.98348 A38 2.14534 -0.00001 0.00003 0.00018 0.00019 2.14553 A39 2.15424 0.00001 -0.00004 -0.00009 -0.00015 2.15409 A40 1.97054 0.00001 0.00000 -0.00014 -0.00014 1.97040 A41 2.15823 0.00000 -0.00001 -0.00003 -0.00005 2.15819 A42 2.15442 -0.00001 0.00001 0.00016 0.00017 2.15459 A43 1.94870 -0.00001 -0.00001 0.00016 0.00015 1.94885 A44 2.24377 0.00000 0.00002 -0.00006 -0.00004 2.24373 A45 2.09072 0.00001 -0.00001 -0.00010 -0.00011 2.09061 A46 1.60208 0.00001 0.00000 -0.00013 -0.00013 1.60195 D1 0.01403 0.00000 -0.00181 0.00312 0.00131 0.01535 D2 3.13778 0.00002 -0.00102 -0.00222 -0.00325 3.13453 D3 -3.12545 0.00001 -0.00133 -0.00048 -0.00180 -3.12726 D4 -0.00170 0.00003 -0.00055 -0.00582 -0.00637 -0.00807 D5 -0.01238 0.00000 0.00012 -0.00054 -0.00042 -0.01280 D6 3.12731 -0.00002 -0.00031 0.00271 0.00240 3.12971 D7 -0.00844 0.00001 0.00313 -0.00493 -0.00180 -0.01024 D8 3.10166 -0.00001 0.00172 -0.00115 0.00056 3.10222 D9 -3.13214 -0.00001 0.00234 0.00036 0.00270 -3.12945 D10 -0.02204 -0.00003 0.00093 0.00414 0.00506 -0.01698 D11 0.00750 0.00001 0.00162 -0.00222 -0.00060 0.00690 D12 3.12621 0.00001 0.00142 -0.00336 -0.00193 3.12428 D13 -0.00103 -0.00002 -0.00294 0.00438 0.00144 0.00041 D14 -3.11155 0.00000 -0.00153 0.00077 -0.00077 -3.11233 D15 -3.11809 -0.00001 -0.00271 0.00564 0.00293 -3.11516 D16 0.05456 0.00001 -0.00131 0.00203 0.00072 0.05528 D17 -2.63548 0.00005 -0.00766 -0.00790 -0.01556 -2.65104 D18 0.53096 0.00001 -0.00799 -0.00063 -0.00862 0.52235 D19 0.47893 0.00004 -0.00793 -0.00928 -0.01721 0.46172 D20 -2.63781 0.00001 -0.00825 -0.00201 -0.01027 -2.64808 D21 -3.12090 0.00002 0.00123 0.00138 0.00260 -3.11829 D22 0.05415 -0.00001 -0.00186 0.00746 0.00560 0.05975 D23 -0.00218 0.00005 0.00154 -0.00530 -0.00375 -0.00593 D24 -3.11032 0.00002 -0.00155 0.00079 -0.00076 -3.11108 D25 3.13073 -0.00001 -0.00064 -0.00191 -0.00255 3.12818 D26 0.01045 -0.00004 -0.00094 0.00429 0.00335 0.01380 D27 -3.12691 -0.00004 -0.00286 0.00708 0.00422 -3.12269 D28 -0.01039 -0.00003 -0.00153 0.00380 0.00228 -0.00811 D29 -0.01963 -0.00002 0.00033 0.00099 0.00133 -0.01830 D30 3.09689 0.00000 0.00167 -0.00228 -0.00060 3.09628 D31 3.11698 -0.00003 -0.00136 -0.00176 -0.00311 3.11387 D32 -0.00022 -0.00004 -0.00266 0.00144 -0.00122 -0.00144 D33 -3.12126 0.00001 0.00057 0.00306 0.00363 -3.11764 D34 0.01815 0.00000 0.00078 -0.00046 0.00033 0.01848 D35 0.00131 0.00003 0.00158 0.00052 0.00210 0.00341 D36 3.14072 0.00001 0.00179 -0.00300 -0.00120 3.13952 D37 -0.00091 0.00005 0.00319 -0.00312 0.00007 -0.00084 D38 3.13953 0.00004 0.00189 -0.00420 -0.00231 3.13722 D39 0.00179 -0.00005 -0.00287 0.00395 0.00108 0.00288 D40 -3.13719 -0.00002 -0.00226 0.01151 0.00925 -3.12795 D41 -3.13853 -0.00004 -0.00142 0.00515 0.00372 -3.13481 D42 0.00567 -0.00001 -0.00081 0.01270 0.01189 0.01756 D43 0.05172 0.00007 -0.01558 0.12413 0.10855 0.16027 D44 -3.09014 0.00008 -0.01493 0.12566 0.11073 -2.97941 D45 -3.09124 0.00006 -0.01713 0.12285 0.10572 -2.98552 D46 0.05009 0.00007 -0.01648 0.12438 0.10790 0.15799 D47 -0.00203 0.00001 0.00086 -0.00294 -0.00208 -0.00411 D48 -3.14075 0.00003 0.00058 0.00170 0.00228 -3.13847 D49 3.13691 -0.00001 0.00024 -0.01063 -0.01039 3.12652 D50 -0.00181 0.00000 -0.00004 -0.00599 -0.00603 -0.00784 D51 3.14032 -0.00001 0.00042 -0.00104 -0.00062 3.13970 D52 0.00312 0.00000 -0.00074 0.00901 0.00827 0.01139 D53 -0.00103 -0.00002 -0.00017 -0.00243 -0.00261 -0.00364 D54 -3.13823 -0.00001 -0.00133 0.00761 0.00628 -3.13195 D55 -3.13979 0.00001 -0.00074 0.00294 0.00220 -3.13759 D56 0.00159 0.00002 -0.00021 0.00421 0.00400 0.00559 D57 -0.01595 0.00002 0.00009 -0.00212 -0.00204 -0.01798 D58 3.12285 0.00000 0.00036 -0.00664 -0.00628 3.11657 D59 -0.00031 0.00000 0.00060 -0.00136 -0.00076 -0.00107 D60 -3.14022 0.00000 -0.00027 0.00332 0.00305 -3.13717 D61 3.13687 -0.00001 0.00176 -0.01146 -0.00970 3.12717 D62 -0.00305 0.00000 0.00090 -0.00678 -0.00588 -0.00893 D63 0.00153 0.00002 -0.00074 0.00458 0.00384 0.00536 D64 -3.14034 0.00000 -0.00078 0.00464 0.00386 -3.13648 D65 3.14145 0.00001 0.00012 -0.00009 0.00003 3.14148 D66 -0.00042 0.00000 0.00008 -0.00003 0.00005 -0.00037 D67 -0.00179 -0.00002 0.00055 -0.00505 -0.00450 -0.00629 D68 3.14005 -0.00001 0.00058 -0.00510 -0.00452 3.13553 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.271523 0.001800 NO RMS Displacement 0.047846 0.001200 NO Predicted change in Energy=-6.874750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.172438 -0.815595 -0.335349 2 6 0 6.009559 0.403896 0.262641 3 16 0 4.650814 -1.556741 -0.709068 4 6 0 3.761925 -0.199234 -0.022783 5 6 0 4.641239 0.751638 0.447197 6 1 0 6.835050 1.030342 0.582709 7 6 0 2.313389 -0.150481 -0.021287 8 6 0 1.516897 0.973675 -0.035546 9 6 0 0.137141 0.651510 0.001529 10 16 0 -1.339631 1.579827 -0.016905 11 6 0 -2.312548 0.096134 0.017358 12 6 0 -1.517933 -1.031462 0.040107 13 6 0 -3.757301 0.180360 0.023058 14 6 0 -0.136867 -0.712664 0.034011 15 1 0 1.915263 1.979179 -0.104214 16 1 0 4.314121 1.663081 0.935901 17 16 0 1.340345 -1.639145 0.049023 18 6 0 -4.561826 1.284976 -0.165973 19 6 0 -5.953568 0.996179 -0.095765 20 6 0 -6.211267 -0.325019 0.144793 21 16 0 -4.748024 -1.245247 0.299454 22 1 0 -4.166334 2.276022 -0.362359 23 1 0 -6.729570 1.742771 -0.224575 24 1 0 -1.918346 -2.038918 0.050426 25 1 0 7.094839 -1.324839 -0.580592 26 1 0 -7.168924 -0.818324 0.241587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367948 0.000000 3 S 1.733292 2.575753 0.000000 4 C 2.507623 2.344588 1.761799 0.000000 5 C 2.326621 1.423828 2.581792 1.377763 0.000000 6 H 2.165496 1.084580 3.623889 3.364904 2.215592 7 C 3.928520 3.748283 2.813212 1.449356 2.540114 8 C 4.996542 4.538456 4.083879 2.532988 3.169204 9 C 6.220184 5.883433 5.074895 3.723360 4.527200 10 S 7.891174 7.447923 6.797248 5.402866 6.055749 11 C 8.541114 8.331407 7.193615 6.081782 6.997828 12 C 7.702556 7.666349 6.236234 5.345414 6.424995 13 C 9.985995 9.772356 8.616840 7.528941 8.428625 14 C 6.320945 6.251203 4.917979 3.932863 5.014498 15 H 5.097815 4.402200 4.511298 2.856969 3.040042 16 H 3.348620 2.216605 3.631327 2.166151 1.084697 17 S 4.916818 5.101099 3.397160 2.818253 4.095154 18 C 10.939173 10.616695 9.656244 8.456253 9.238876 19 C 12.262950 11.983141 10.924580 9.789032 10.611529 20 C 12.402715 12.243112 10.964990 9.975392 10.909973 21 S 10.947331 10.883319 9.457922 8.580047 9.600397 22 H 10.791155 10.365534 9.620414 8.312610 8.975102 23 H 13.153680 12.818556 11.858948 10.671624 11.433674 24 H 8.191833 8.298437 6.630474 5.971204 7.139522 25 H 1.081803 2.208483 2.458362 3.561805 3.374649 26 H 13.353831 13.235056 11.880876 10.951558 11.915830 6 7 8 9 10 6 H 0.000000 7 C 4.712173 0.000000 8 C 5.354270 1.377799 0.000000 9 C 6.733741 2.319432 1.417353 0.000000 10 S 8.215040 4.042096 2.920191 1.744411 0.000000 11 C 9.212541 4.632667 3.929061 2.511905 1.774566 12 C 8.620776 3.931784 3.638198 2.360753 2.617990 13 C 10.641127 6.079861 5.333849 3.922898 2.793785 14 C 7.207411 2.514530 2.362945 1.391799 2.589353 15 H 5.057318 2.168140 1.083720 2.221622 3.280463 16 H 2.623011 2.864986 3.040305 4.398123 5.734081 17 S 6.132110 1.779854 2.620143 2.587867 4.189081 18 C 11.424279 7.024959 6.088086 4.744432 3.239089 19 C 12.806649 8.346434 7.470741 6.101230 4.651374 20 C 13.123839 8.528060 7.838599 6.424672 5.233299 21 S 11.807885 7.152967 6.654702 5.248932 4.438273 22 H 11.111945 6.927558 5.839694 4.614255 2.931599 23 H 13.607284 9.241257 8.284410 6.956558 5.396399 24 H 9.291159 4.634536 4.569901 3.386122 3.665346 25 H 2.639628 4.955220 6.057531 7.256334 8.938407 26 H 14.129587 9.509437 8.873080 7.456315 6.308614 11 12 13 14 15 11 C 0.000000 12 C 1.379639 0.000000 13 C 1.447218 2.546286 0.000000 14 C 2.321210 1.417396 3.728962 0.000000 15 H 4.629797 4.568547 5.952305 3.387677 0.000000 16 H 6.871083 6.486591 8.257094 5.125316 2.633681 17 S 4.044233 2.922176 5.412695 1.743774 3.666917 18 C 2.550727 3.830619 1.379554 4.859097 6.514477 19 C 3.752320 4.879001 2.345904 6.063909 7.929998 20 C 3.923470 4.747357 2.508420 6.087764 8.450551 21 S 2.794714 3.247530 1.757919 4.649395 7.413451 22 H 2.886627 4.256225 2.169713 5.032490 6.094307 23 H 4.720172 5.909956 3.367021 7.039869 8.648902 24 H 2.171390 1.084161 2.882308 2.221011 5.555679 25 H 9.532871 8.640091 10.972646 7.283548 6.162100 26 H 4.946808 5.658597 3.561502 7.035914 9.511470 16 17 18 19 20 16 H 0.000000 17 S 4.531512 0.000000 18 C 8.952069 6.590321 0.000000 19 C 10.340916 7.756743 1.423123 0.000000 20 C 10.740679 7.665699 2.325793 1.367421 0.000000 21 S 9.538653 6.106235 2.579403 2.575563 1.735459 22 H 8.601122 6.769142 1.084967 2.214334 3.347292 23 H 11.104781 8.754184 2.216331 1.084514 2.163522 24 H 7.302911 3.283122 4.252421 5.051356 4.623367 25 H 4.354286 5.797362 11.952443 13.262093 13.363318 26 H 11.768593 8.550935 3.374454 2.209823 1.081586 21 22 23 24 25 21 S 0.000000 22 H 3.629834 0.000000 23 H 3.623449 2.621739 0.000000 24 H 2.949407 4.882883 6.125738 0.000000 25 H 11.875783 11.824882 14.165142 9.063421 0.000000 26 H 2.458937 4.353766 2.639990 5.393975 14.296415 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.210697 -0.248333 -0.145168 2 6 0 5.956445 0.983869 0.391782 3 16 0 4.748586 -1.101473 -0.517575 4 6 0 3.759094 0.225787 0.085104 5 6 0 4.564756 1.251195 0.529713 6 1 0 6.732587 1.675659 0.700560 7 6 0 2.310779 0.181673 0.052335 8 6 0 1.445679 1.250722 -0.031722 9 6 0 0.088456 0.842833 -0.010208 10 16 0 -1.442923 1.672881 -0.104364 11 6 0 -2.321024 0.132959 -0.022714 12 6 0 -1.457792 -0.939258 0.069940 13 6 0 -3.767904 0.124641 -0.052848 14 6 0 -0.099824 -0.533248 0.079549 15 1 0 1.781523 2.275572 -0.138209 16 1 0 4.168775 2.160861 0.968203 17 16 0 1.431964 -1.361592 0.170213 18 6 0 -4.635419 1.165838 -0.310716 19 6 0 -6.007530 0.791936 -0.257928 20 6 0 -6.187446 -0.530902 0.037995 21 16 0 -4.673479 -1.347628 0.267523 22 1 0 -4.298339 2.170348 -0.544144 23 1 0 -6.825546 1.480742 -0.438391 24 1 0 -1.794097 -1.968808 0.118201 25 1 0 7.169179 -0.707956 -0.346054 26 1 0 -7.114256 -1.079685 0.136422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2834269 0.1093926 0.1016912 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.4017027615 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.74D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000220 0.000032 0.000002 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03070124 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000861910 0.000041917 -0.000220222 2 6 -0.000819553 0.000020730 0.000523794 3 16 -0.001367448 0.001568295 0.000642990 4 6 0.000279953 -0.002359073 -0.001193041 5 6 0.001045416 0.001050761 0.000328877 6 1 0.000233185 -0.000126079 -0.000275887 7 6 -0.000793848 -0.002765780 0.000810393 8 6 -0.001079456 0.001328526 -0.000635454 9 6 0.000942275 0.000364041 -0.000165483 10 16 -0.000301540 -0.000032736 0.000503100 11 6 -0.000209825 -0.000345063 -0.000106527 12 6 0.000362676 -0.000118811 -0.000031900 13 6 -0.000000528 0.000206647 -0.000180086 14 6 -0.000672169 -0.000126536 0.000123905 15 1 0.000374819 -0.000212867 0.000025441 16 1 -0.000314363 -0.000225894 -0.000053106 17 16 0.001593757 0.001766559 -0.000306947 18 6 -0.000058829 0.000072183 -0.000115698 19 6 0.000007237 -0.000039176 -0.000023695 20 6 -0.000052683 -0.000095138 -0.000033293 21 16 0.000087309 0.000077037 0.000147588 22 1 0.000081157 -0.000033677 0.000037722 23 1 -0.000019313 -0.000005044 0.000016382 24 1 -0.000062138 0.000059945 0.000077157 25 1 -0.000094135 -0.000095999 0.000093851 26 1 -0.000023866 0.000025232 0.000010137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765780 RMS 0.000686517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002297531 RMS 0.000321480 Search for a local minimum. Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -1.29D-06 DEPred=-6.87D-06 R= 1.88D-01 Trust test= 1.88D-01 RLast= 2.21D-01 DXMaxT set to 6.06D-01 ITU= 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00266 0.01452 0.01594 0.01659 Eigenvalues --- 0.01688 0.01717 0.01720 0.01749 0.01850 Eigenvalues --- 0.01987 0.01996 0.02037 0.02060 0.02102 Eigenvalues --- 0.02119 0.02135 0.02251 0.02282 0.02326 Eigenvalues --- 0.03400 0.03715 0.04243 0.13973 0.15988 Eigenvalues --- 0.15992 0.15999 0.16000 0.16001 0.16022 Eigenvalues --- 0.16118 0.17018 0.22139 0.22347 0.23697 Eigenvalues --- 0.23743 0.23830 0.24299 0.24999 0.25008 Eigenvalues --- 0.25027 0.25156 0.26872 0.27909 0.28714 Eigenvalues --- 0.29213 0.30325 0.30355 0.31048 0.31164 Eigenvalues --- 0.35399 0.35402 0.35454 0.35456 0.35499 Eigenvalues --- 0.35504 0.35804 0.35806 0.38673 0.39530 Eigenvalues --- 0.40688 0.40871 0.40971 0.42116 0.42575 Eigenvalues --- 0.43272 0.46495 0.46845 0.47707 0.49934 Eigenvalues --- 0.50176 0.74602 Eigenvalue 1 is 8.56D-05 Eigenvector: D44 D43 D46 D45 D42 1 0.50280 0.49600 0.48892 0.48212 0.05226 D18 D49 D22 D40 D61 1 0.05016 -0.04885 0.04681 0.03932 -0.03927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.05497054D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71328 -3.70329 8.02856 -3.51218 -0.52637 Iteration 1 RMS(Cart)= 0.06692338 RMS(Int)= 0.00234799 Iteration 2 RMS(Cart)= 0.00303054 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58505 0.00013 0.00083 -0.00001 0.00082 2.58587 R2 3.27545 0.00037 0.00150 -0.00004 0.00147 3.27691 R3 2.04431 -0.00006 -0.00029 0.00000 -0.00029 2.04402 R4 2.69064 -0.00022 -0.00124 0.00000 -0.00125 2.68940 R5 2.04956 0.00002 0.00016 -0.00001 0.00015 2.04971 R6 3.32932 -0.00193 -0.01024 0.00000 -0.01024 3.31908 R7 2.60359 0.00092 0.00272 0.00005 0.00277 2.60636 R8 2.73889 -0.00017 0.00135 -0.00023 0.00113 2.74002 R9 2.04978 -0.00012 -0.00049 0.00000 -0.00048 2.04930 R10 2.60366 0.00112 0.00331 0.00004 0.00336 2.60702 R11 3.36344 -0.00230 -0.01324 0.00009 -0.01315 3.35028 R12 2.67841 -0.00025 -0.00102 0.00001 -0.00100 2.67741 R13 2.04793 -0.00006 -0.00042 0.00002 -0.00040 2.04753 R14 3.29646 0.00026 0.00155 -0.00004 0.00151 3.29797 R15 2.63012 0.00035 0.00131 0.00004 0.00135 2.63146 R16 3.35344 0.00012 0.00108 -0.00011 0.00097 3.35441 R17 2.60714 0.00001 0.00008 -0.00007 0.00001 2.60715 R18 2.73485 -0.00001 -0.00032 0.00004 -0.00028 2.73456 R19 2.67849 -0.00017 -0.00103 0.00010 -0.00093 2.67756 R20 2.04877 -0.00003 -0.00006 -0.00001 -0.00007 2.04870 R21 2.60698 0.00000 0.00013 -0.00009 0.00004 2.60702 R22 3.32199 -0.00004 0.00037 -0.00016 0.00020 3.32219 R23 3.29526 0.00019 0.00055 0.00000 0.00056 3.29581 R24 2.68931 0.00008 -0.00005 0.00005 0.00000 2.68931 R25 2.05029 -0.00001 -0.00002 0.00000 -0.00001 2.05028 R26 2.58405 0.00004 -0.00003 0.00007 0.00004 2.58409 R27 2.04943 0.00001 0.00001 0.00001 0.00001 2.04945 R28 3.27954 0.00000 0.00021 -0.00004 0.00017 3.27972 R29 2.04390 0.00001 -0.00001 0.00001 0.00000 2.04390 A1 1.95079 -0.00030 -0.00215 0.00003 -0.00211 1.94868 A2 2.23989 0.00023 0.00193 -0.00002 0.00191 2.24180 A3 2.09251 0.00006 0.00021 -0.00002 0.00019 2.09270 A4 1.97014 -0.00001 0.00061 -0.00004 0.00057 1.97071 A5 2.15711 -0.00033 -0.00374 0.00007 -0.00367 2.15344 A6 2.15571 0.00034 0.00323 -0.00004 0.00319 2.15890 A7 1.60026 0.00034 0.00148 0.00000 0.00148 1.60174 A8 1.92054 0.00020 0.00198 -0.00003 0.00195 1.92249 A9 2.13007 -0.00002 0.00120 0.00006 0.00126 2.13133 A10 2.23228 -0.00017 -0.00315 -0.00003 -0.00318 2.22910 A11 1.98293 -0.00023 -0.00190 0.00002 -0.00188 1.98105 A12 2.15728 0.00049 0.00502 -0.00011 0.00491 2.16219 A13 2.14259 -0.00026 -0.00322 0.00011 -0.00311 2.13947 A14 2.22081 -0.00009 -0.00268 -0.00007 -0.00274 2.21807 A15 2.11565 -0.00036 -0.00035 0.00004 -0.00031 2.11535 A16 1.94635 0.00046 0.00319 0.00002 0.00321 1.94957 A17 1.95738 -0.00039 -0.00253 0.00000 -0.00253 1.95485 A18 2.14739 -0.00024 -0.00353 0.00013 -0.00339 2.14400 A19 2.17778 0.00063 0.00617 -0.00014 0.00603 2.18381 A20 2.35023 0.00053 0.00276 0.00000 0.00276 2.35300 A21 1.99879 -0.00017 -0.00048 -0.00004 -0.00053 1.99827 A22 1.93391 -0.00036 -0.00224 0.00004 -0.00219 1.93171 A23 1.58979 0.00015 0.00101 -0.00006 0.00095 1.59075 A24 1.94754 -0.00005 -0.00073 0.00016 -0.00058 1.94696 A25 2.09294 -0.00011 -0.00077 -0.00008 -0.00085 2.09209 A26 2.24270 0.00016 0.00151 -0.00008 0.00143 2.24413 A27 1.95767 0.00001 0.00017 -0.00012 0.00006 1.95773 A28 2.14948 -0.00009 0.00013 -0.00015 -0.00001 2.14947 A29 2.17598 0.00007 -0.00027 0.00027 0.00001 2.17598 A30 2.25009 0.00012 0.00059 0.00002 0.00061 2.25070 A31 2.11302 -0.00015 -0.00031 -0.00017 -0.00048 2.11253 A32 1.92008 0.00002 -0.00028 0.00015 -0.00013 1.91995 A33 1.99586 0.00025 0.00179 -0.00002 0.00176 1.99763 A34 1.93284 -0.00011 -0.00129 0.00007 -0.00121 1.93163 A35 2.35447 -0.00014 -0.00048 -0.00005 -0.00053 2.35393 A36 1.58920 0.00022 0.00116 -0.00005 0.00110 1.59030 A37 1.98348 -0.00004 0.00016 -0.00012 0.00004 1.98352 A38 2.14553 -0.00007 -0.00024 -0.00014 -0.00037 2.14516 A39 2.15409 0.00011 0.00014 0.00026 0.00041 2.15450 A40 1.97040 0.00003 0.00017 0.00002 0.00019 1.97059 A41 2.15819 0.00001 0.00005 -0.00001 0.00005 2.15823 A42 2.15459 -0.00004 -0.00021 -0.00001 -0.00022 2.15437 A43 1.94885 -0.00005 -0.00018 -0.00002 -0.00021 1.94864 A44 2.24373 -0.00001 0.00006 -0.00005 0.00001 2.24374 A45 2.09061 0.00005 0.00013 0.00007 0.00020 2.09081 A46 1.60195 0.00004 0.00015 -0.00003 0.00013 1.60208 D1 0.01535 -0.00004 -0.00219 0.00091 -0.00128 0.01407 D2 3.13453 0.00007 0.00394 0.00020 0.00415 3.13868 D3 -3.12726 0.00002 0.00213 0.00049 0.00262 -3.12464 D4 -0.00807 0.00013 0.00826 -0.00022 0.00804 -0.00003 D5 -0.01280 -0.00001 0.00075 -0.00035 0.00041 -0.01239 D6 3.12971 -0.00006 -0.00314 0.00003 -0.00311 3.12660 D7 -0.01024 0.00007 0.00293 -0.00118 0.00174 -0.00850 D8 3.10222 -0.00001 -0.00069 -0.00078 -0.00146 3.10075 D9 -3.12945 -0.00002 -0.00314 -0.00047 -0.00360 -3.13304 D10 -0.01698 -0.00011 -0.00676 -0.00006 -0.00681 -0.02379 D11 0.00690 0.00005 0.00090 -0.00031 0.00058 0.00749 D12 3.12428 0.00005 0.00222 -0.00011 0.00211 3.12639 D13 0.00041 -0.00008 -0.00229 0.00089 -0.00140 -0.00099 D14 -3.11233 -0.00001 0.00111 0.00049 0.00161 -3.11072 D15 -3.11516 -0.00008 -0.00378 0.00066 -0.00312 -3.11828 D16 0.05528 -0.00001 -0.00038 0.00026 -0.00011 0.05517 D17 -2.65104 0.00015 0.02708 -0.00148 0.02560 -2.62544 D18 0.52235 0.00000 0.01858 -0.00138 0.01719 0.53954 D19 0.46172 0.00015 0.02873 -0.00123 0.02750 0.48922 D20 -2.64808 0.00001 0.02023 -0.00114 0.01910 -2.62898 D21 -3.11829 0.00008 -0.00311 0.00041 -0.00269 -3.12099 D22 0.05975 -0.00009 -0.00660 0.00047 -0.00613 0.05362 D23 -0.00593 0.00020 0.00468 0.00032 0.00500 -0.00093 D24 -3.11108 0.00003 0.00119 0.00039 0.00157 -3.10951 D25 3.12818 -0.00005 0.00289 -0.00021 0.00266 3.13085 D26 0.01380 -0.00016 -0.00433 -0.00013 -0.00446 0.00934 D27 -3.12269 -0.00019 -0.00509 -0.00025 -0.00534 -3.12803 D28 -0.00811 -0.00013 -0.00262 -0.00041 -0.00304 -0.01114 D29 -0.01830 -0.00004 -0.00174 -0.00031 -0.00205 -0.02035 D30 3.09628 0.00001 0.00073 -0.00047 0.00025 3.09653 D31 3.11387 -0.00010 0.00485 -0.00036 0.00449 3.11836 D32 -0.00144 -0.00015 0.00244 -0.00020 0.00224 0.00080 D33 -3.11764 0.00004 -0.00556 0.00035 -0.00522 -3.12286 D34 0.01848 0.00000 -0.00074 0.00031 -0.00044 0.01804 D35 0.00341 0.00010 -0.00362 0.00022 -0.00340 0.00000 D36 3.13952 0.00006 0.00120 0.00018 0.00138 3.14090 D37 -0.00084 0.00018 -0.00073 0.00014 -0.00060 -0.00144 D38 3.13722 0.00015 0.00244 -0.00012 0.00232 3.13954 D39 0.00288 -0.00015 -0.00115 -0.00003 -0.00119 0.00169 D40 -3.12795 -0.00009 -0.01274 -0.00010 -0.01284 -3.14079 D41 -3.13481 -0.00012 -0.00466 0.00025 -0.00441 -3.13922 D42 0.01756 -0.00006 -0.01625 0.00018 -0.01607 0.00149 D43 0.16027 0.00014 -0.15572 0.00174 -0.15398 0.00629 D44 -2.97941 0.00017 -0.15864 0.00204 -0.15660 -3.13601 D45 -2.98552 0.00011 -0.15195 0.00143 -0.15052 -3.13604 D46 0.15799 0.00013 -0.15487 0.00173 -0.15314 0.00485 D47 -0.00411 0.00004 0.00312 -0.00012 0.00300 -0.00112 D48 -3.13847 0.00009 -0.00325 -0.00007 -0.00332 3.14139 D49 3.12652 -0.00003 0.01491 -0.00005 0.01486 3.14138 D50 -0.00784 0.00002 0.00854 0.00000 0.00854 0.00070 D51 3.13970 -0.00001 0.00094 0.00011 0.00105 3.14075 D52 0.01139 -0.00001 -0.01167 0.00001 -0.01166 -0.00027 D53 -0.00364 -0.00003 0.00361 -0.00016 0.00344 -0.00020 D54 -3.13195 -0.00003 -0.00901 -0.00026 -0.00927 -3.14122 D55 -3.13759 0.00001 -0.00317 -0.00004 -0.00321 -3.14080 D56 0.00559 0.00003 -0.00559 0.00021 -0.00538 0.00021 D57 -0.01798 0.00009 0.00281 -0.00010 0.00272 -0.01527 D58 3.11657 0.00003 0.00902 -0.00015 0.00887 3.12544 D59 -0.00107 0.00002 0.00113 0.00001 0.00114 0.00007 D60 -3.13717 0.00000 -0.00428 -0.00001 -0.00429 -3.14146 D61 3.12717 0.00001 0.01381 0.00011 0.01392 3.14109 D62 -0.00893 0.00000 0.00840 0.00009 0.00849 -0.00044 D63 0.00536 0.00001 -0.00542 0.00015 -0.00527 0.00009 D64 -3.13648 -0.00002 -0.00542 0.00007 -0.00535 3.14136 D65 3.14148 0.00002 -0.00003 0.00017 0.00014 -3.14156 D66 -0.00037 0.00000 -0.00002 0.00009 0.00006 -0.00030 D67 -0.00629 -0.00002 0.00633 -0.00021 0.00612 -0.00017 D68 3.13553 0.00000 0.00632 -0.00013 0.00619 -3.14147 Item Value Threshold Converged? Maximum Force 0.002298 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.380869 0.001800 NO RMS Displacement 0.067241 0.001200 NO Predicted change in Energy=-8.992304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171777 -0.825954 -0.305953 2 6 0 6.006369 0.410343 0.256787 3 16 0 4.649258 -1.575969 -0.661488 4 6 0 3.761259 -0.203542 -0.019007 5 6 0 4.638155 0.763436 0.426274 6 1 0 6.833236 1.045097 0.556562 7 6 0 2.312141 -0.154317 -0.019718 8 6 0 1.518026 0.971183 -0.096246 9 6 0 0.138572 0.652109 -0.044432 10 16 0 -1.340871 1.575631 -0.108532 11 6 0 -2.312277 0.094312 0.005353 12 6 0 -1.515661 -1.029304 0.084808 13 6 0 -3.756912 0.178187 0.006457 14 6 0 -0.135630 -0.709354 0.057147 15 1 0 1.923009 1.969111 -0.215071 16 1 0 4.304619 1.686210 0.888069 17 16 0 1.342921 -1.632230 0.120076 18 6 0 -4.560902 1.296045 -0.078507 19 6 0 -5.952911 1.001618 -0.048566 20 6 0 -6.211643 -0.336808 0.059011 21 16 0 -4.748815 -1.268335 0.126310 22 1 0 -4.164249 2.302538 -0.160812 23 1 0 -6.728521 1.757546 -0.105048 24 1 0 -1.914324 -2.034647 0.160189 25 1 0 7.093956 -1.344197 -0.531733 26 1 0 -7.169701 -0.836789 0.103449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368382 0.000000 3 S 1.734067 2.574959 0.000000 4 C 2.506059 2.343808 1.756383 0.000000 5 C 2.326868 1.423169 2.579955 1.379228 0.000000 6 H 2.163861 1.084660 3.622622 3.365624 2.216910 7 C 3.928080 3.747348 2.809818 1.449954 2.539984 8 C 4.993102 4.537002 4.075794 2.533384 3.170392 9 C 6.217123 5.880495 5.068666 3.722451 4.525505 10 S 7.889643 7.448039 6.791170 5.404184 6.057593 11 C 8.539494 8.328443 7.190097 6.080884 6.995241 12 C 7.700048 7.660489 6.233942 5.342148 6.418720 13 C 9.984226 9.769249 8.613183 7.527899 8.425907 14 C 6.318926 6.246418 4.915549 3.930317 5.009430 15 H 5.086519 4.396162 4.494365 2.852723 3.039242 16 H 3.350065 2.218627 3.627908 2.165454 1.084441 17 S 4.914206 5.092989 3.397922 2.812267 4.085527 18 C 10.942806 10.609623 9.665164 8.456398 9.228279 19 C 12.264352 11.977780 10.928203 9.788686 10.604380 20 C 12.398449 12.242433 10.955082 9.974097 10.911624 21 S 10.938093 10.886182 9.436050 8.577660 9.609020 22 H 10.800091 10.353563 9.642168 8.313497 8.955212 23 H 13.157983 12.811062 11.869111 10.671867 11.422429 24 H 8.189215 8.290035 6.630697 5.966347 7.129870 25 H 1.081650 2.209756 2.459086 3.559614 3.375034 26 H 13.347762 13.235848 11.866731 10.949971 11.920167 6 7 8 9 10 6 H 0.000000 7 C 4.712854 0.000000 8 C 5.355658 1.379574 0.000000 9 C 6.733064 2.318477 1.416823 0.000000 10 S 8.218263 4.042908 2.922123 1.745209 0.000000 11 C 9.211310 4.631165 3.930706 2.514016 1.775079 12 C 8.615670 3.927925 3.638405 2.362275 2.617942 13 C 10.639802 6.078211 5.335201 3.924537 2.793444 14 C 7.203653 2.511087 2.362693 1.392511 2.588670 15 H 5.055646 2.167611 1.083508 2.224371 3.289238 16 H 2.629606 2.860347 3.040598 4.392592 5.733847 17 S 6.123900 1.772894 2.618246 2.587609 4.188720 18 C 11.414582 7.024652 6.087629 4.743509 3.232286 19 C 12.800532 8.345544 7.471152 6.101504 4.648010 20 C 13.127303 8.526101 7.841093 6.427589 5.235448 21 S 11.818671 7.149787 6.658699 5.253933 4.444927 22 H 11.092361 6.928180 5.836517 4.609961 2.915920 23 H 13.596564 9.240999 8.283960 6.955763 5.390721 24 H 9.282335 4.629364 4.569661 3.387464 3.665402 25 H 2.638387 4.954163 6.053233 7.252590 8.935928 26 H 14.136090 9.507169 8.876105 7.459862 6.311890 11 12 13 14 15 11 C 0.000000 12 C 1.379646 0.000000 13 C 1.447068 2.547033 0.000000 14 C 2.320852 1.416904 3.728804 0.000000 15 H 4.636928 4.572185 5.959697 3.389141 0.000000 16 H 6.862699 6.472628 8.248616 5.113216 2.639890 17 S 4.044080 2.921687 5.412838 1.744068 3.663124 18 C 2.550982 3.835024 1.379575 4.860356 6.520182 19 C 3.752377 4.881764 2.345949 6.064599 7.936868 20 C 3.923493 4.746837 2.508722 6.087423 8.459607 21 S 2.794308 3.242243 1.758027 4.647442 7.423667 22 H 2.886811 4.263393 2.169510 5.034757 6.096624 23 H 4.720355 5.914092 3.367086 7.041172 8.654815 24 H 2.171361 1.084126 2.883644 2.220534 5.558419 25 H 9.530739 8.637407 10.970353 7.281259 6.149551 26 H 4.946831 5.657347 3.561841 7.035377 9.521129 16 17 18 19 20 16 H 0.000000 17 S 4.513703 0.000000 18 C 8.926588 6.593130 0.000000 19 C 10.322929 7.758529 1.423120 0.000000 20 C 10.741122 7.665069 2.325955 1.367443 0.000000 21 S 9.553758 6.102599 2.579400 2.575484 1.735551 22 H 8.555802 6.774232 1.084959 2.214566 3.347580 23 H 11.077976 8.757251 2.216361 1.084522 2.163422 24 H 7.283532 3.282255 4.260853 5.056943 4.621672 25 H 4.356559 5.795017 11.958763 13.264880 13.356751 26 H 11.774598 8.549721 3.374599 2.209848 1.081587 21 22 23 24 25 21 S 0.000000 22 H 3.629778 0.000000 23 H 3.623357 2.622139 0.000000 24 H 2.936447 4.896569 6.134132 0.000000 25 H 11.861282 11.839909 14.172641 9.061158 0.000000 26 H 2.459155 4.354073 2.639827 5.390461 14.286806 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208419 -0.255415 -0.149435 2 6 0 5.955892 0.989239 0.360013 3 16 0 4.742451 -1.114063 -0.496782 4 6 0 3.758928 0.223637 0.076039 5 6 0 4.565454 1.261222 0.494609 6 1 0 6.735901 1.686584 0.645987 7 6 0 2.309813 0.180719 0.051757 8 6 0 1.448017 1.249624 -0.082312 9 6 0 0.090639 0.845945 -0.038096 10 16 0 -1.442557 1.670433 -0.161732 11 6 0 -2.320823 0.136131 -0.002141 12 6 0 -1.456700 -0.930620 0.134812 13 6 0 -3.767673 0.128122 -0.025954 14 6 0 -0.099222 -0.525074 0.114700 15 1 0 1.791518 2.265744 -0.235601 16 1 0 4.166612 2.178556 0.913461 17 16 0 1.433063 -1.349020 0.237125 18 6 0 -4.638697 1.188445 -0.168287 19 6 0 -6.009770 0.807680 -0.147113 20 6 0 -6.185746 -0.539147 0.010969 21 16 0 -4.668683 -1.372545 0.137879 22 1 0 -4.304683 2.214026 -0.285562 23 1 0 -6.830234 1.510018 -0.245843 24 1 0 -1.792672 -1.955457 0.245094 25 1 0 7.165127 -0.722628 -0.340192 26 1 0 -7.111131 -1.096772 0.061448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831948 0.1095437 0.1016873 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8649244220 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000357 -0.000034 -0.000009 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03069418 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025717 0.000008489 -0.000015894 2 6 -0.000011343 -0.000021166 0.000041913 3 16 -0.000037262 0.000043523 0.000007719 4 6 -0.000026132 -0.000067195 -0.000000465 5 6 0.000023680 0.000032740 -0.000032258 6 1 0.000003864 -0.000007398 -0.000002829 7 6 0.000016713 -0.000067585 0.000010939 8 6 -0.000048275 0.000020093 0.000004214 9 6 0.000033566 -0.000018279 -0.000009234 10 16 0.000016978 -0.000003207 0.000031022 11 6 -0.000066956 0.000030019 0.000002208 12 6 0.000050392 0.000014379 -0.000020639 13 6 0.000070497 -0.000030426 0.000010147 14 6 -0.000024306 0.000000322 0.000005767 15 1 0.000006965 -0.000004218 0.000003812 16 1 -0.000004666 -0.000007242 0.000002282 17 16 0.000041105 0.000053188 -0.000009755 18 6 -0.000026353 -0.000005831 -0.000011506 19 6 -0.000007701 -0.000004707 0.000015027 20 6 -0.000008787 0.000041779 -0.000017165 21 16 -0.000027956 -0.000006791 0.000014094 22 1 -0.000020412 0.000005463 -0.000009435 23 1 -0.000000587 -0.000000821 0.000001800 24 1 0.000019737 -0.000005111 -0.000012909 25 1 -0.000002240 -0.000003161 -0.000001995 26 1 0.000003763 0.000003143 -0.000006862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070497 RMS 0.000025475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065557 RMS 0.000016144 Search for a local minimum. Step number 13 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 7.06D-06 DEPred=-8.99D-06 R=-7.85D-01 Trust test=-7.85D-01 RLast= 3.14D-01 DXMaxT set to 3.03D-01 ITU= -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00107 0.01382 0.01580 0.01657 Eigenvalues --- 0.01706 0.01713 0.01749 0.01794 0.01837 Eigenvalues --- 0.01935 0.01997 0.02003 0.02044 0.02102 Eigenvalues --- 0.02115 0.02138 0.02177 0.02267 0.02315 Eigenvalues --- 0.03353 0.03533 0.04166 0.15763 0.15989 Eigenvalues --- 0.15997 0.16000 0.16001 0.16010 0.16112 Eigenvalues --- 0.16437 0.19426 0.22164 0.22356 0.23716 Eigenvalues --- 0.23753 0.24107 0.24343 0.25000 0.25013 Eigenvalues --- 0.25127 0.25199 0.26657 0.27980 0.28709 Eigenvalues --- 0.29409 0.30331 0.30352 0.31037 0.31167 Eigenvalues --- 0.35400 0.35404 0.35454 0.35456 0.35499 Eigenvalues --- 0.35519 0.35806 0.35807 0.38686 0.39469 Eigenvalues --- 0.40738 0.40856 0.41209 0.41971 0.42709 Eigenvalues --- 0.44013 0.46707 0.46884 0.47808 0.49951 Eigenvalues --- 0.50185 3.47866 Eigenvalue 1 is 1.68D-05 Eigenvector: D44 D43 D46 D45 D18 1 0.49513 0.47346 0.46572 0.44405 0.16587 D20 D17 D19 D22 D42 1 0.14346 0.12123 0.09882 0.06493 0.05817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.37788115D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67851 0.57714 -1.94876 3.71689 -2.02378 Iteration 1 RMS(Cart)= 0.01249271 RMS(Int)= 0.00008124 Iteration 2 RMS(Cart)= 0.00010438 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58587 0.00000 -0.00014 -0.00005 -0.00018 2.58568 R2 3.27691 0.00001 -0.00029 -0.00002 -0.00030 3.27661 R3 2.04402 0.00000 0.00006 0.00001 0.00007 2.04409 R4 2.68940 0.00000 0.00025 0.00007 0.00032 2.68972 R5 2.04971 0.00000 -0.00002 -0.00001 -0.00004 2.04967 R6 3.31908 -0.00005 0.00194 0.00011 0.00206 3.32114 R7 2.60636 0.00002 -0.00059 0.00001 -0.00057 2.60579 R8 2.74002 -0.00003 -0.00013 -0.00013 -0.00026 2.73976 R9 2.04930 0.00000 0.00010 0.00000 0.00010 2.04939 R10 2.60702 0.00003 -0.00070 0.00001 -0.00069 2.60633 R11 3.35028 -0.00007 0.00247 0.00019 0.00265 3.35294 R12 2.67741 -0.00002 0.00022 0.00004 0.00026 2.67767 R13 2.04753 0.00000 0.00007 0.00001 0.00008 2.04762 R14 3.29797 0.00001 -0.00028 -0.00003 -0.00032 3.29765 R15 2.63146 -0.00002 -0.00025 -0.00006 -0.00031 2.63115 R16 3.35441 0.00002 -0.00017 -0.00006 -0.00023 3.35418 R17 2.60715 0.00004 -0.00001 0.00001 0.00001 2.60716 R18 2.73456 0.00002 0.00005 0.00008 0.00013 2.73470 R19 2.67756 -0.00002 0.00018 0.00006 0.00023 2.67780 R20 2.04870 0.00000 0.00002 -0.00001 0.00000 2.04871 R21 2.60702 0.00005 0.00000 0.00001 0.00000 2.60702 R22 3.32219 0.00003 -0.00001 -0.00007 -0.00008 3.32211 R23 3.29581 0.00000 -0.00011 0.00000 -0.00011 3.29570 R24 2.68931 0.00000 -0.00001 0.00003 0.00002 2.68933 R25 2.05028 0.00000 0.00000 -0.00001 0.00000 2.05027 R26 2.58409 -0.00004 -0.00002 0.00000 -0.00002 2.58407 R27 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R28 3.27972 0.00001 -0.00003 0.00000 -0.00003 3.27969 R29 2.04390 0.00000 0.00000 0.00000 0.00000 2.04390 A1 1.94868 -0.00001 0.00044 -0.00003 0.00041 1.94909 A2 2.24180 0.00001 -0.00042 0.00001 -0.00040 2.24140 A3 2.09270 0.00000 -0.00003 0.00002 -0.00001 2.09269 A4 1.97071 0.00000 -0.00012 0.00000 -0.00013 1.97059 A5 2.15344 -0.00001 0.00069 0.00006 0.00075 2.15419 A6 2.15890 0.00001 -0.00059 -0.00005 -0.00063 2.15827 A7 1.60174 0.00002 -0.00035 0.00009 -0.00026 1.60148 A8 1.92249 0.00000 -0.00028 -0.00015 -0.00043 1.92207 A9 2.13133 -0.00001 -0.00025 -0.00003 -0.00028 2.13105 A10 2.22910 0.00002 0.00051 0.00018 0.00069 2.22979 A11 1.98105 0.00000 0.00030 0.00010 0.00040 1.98145 A12 2.16219 0.00001 -0.00080 -0.00018 -0.00098 2.16121 A13 2.13947 -0.00001 0.00051 0.00007 0.00058 2.14005 A14 2.21807 0.00002 0.00043 0.00018 0.00061 2.21869 A15 2.11535 -0.00002 0.00007 -0.00005 0.00002 2.11537 A16 1.94957 0.00000 -0.00054 -0.00013 -0.00067 1.94890 A17 1.95485 0.00000 0.00043 0.00009 0.00053 1.95538 A18 2.14400 -0.00001 0.00055 0.00011 0.00066 2.14466 A19 2.18381 0.00001 -0.00102 -0.00020 -0.00122 2.18260 A20 2.35300 0.00001 -0.00054 0.00001 -0.00053 2.35247 A21 1.99827 0.00000 0.00010 -0.00001 0.00009 1.99835 A22 1.93171 -0.00001 0.00043 0.00000 0.00043 1.93214 A23 1.59075 0.00002 -0.00019 0.00003 -0.00016 1.59059 A24 1.94696 -0.00005 0.00010 -0.00002 0.00008 1.94704 A25 2.09209 0.00002 0.00016 0.00003 0.00019 2.09228 A26 2.24413 0.00002 -0.00026 -0.00001 -0.00027 2.24386 A27 1.95773 0.00003 0.00000 0.00000 0.00000 1.95773 A28 2.14947 0.00001 0.00004 -0.00007 -0.00003 2.14944 A29 2.17598 -0.00004 -0.00006 0.00008 0.00002 2.17601 A30 2.25070 0.00000 -0.00012 0.00002 -0.00011 2.25060 A31 2.11253 0.00004 0.00012 -0.00002 0.00010 2.11263 A32 1.91995 -0.00005 0.00001 0.00000 0.00000 1.91995 A33 1.99763 0.00001 -0.00035 -0.00001 -0.00036 1.99726 A34 1.93163 0.00000 0.00024 0.00001 0.00025 1.93188 A35 2.35393 0.00000 0.00010 0.00000 0.00011 2.35404 A36 1.59030 0.00001 -0.00025 0.00004 -0.00021 1.59009 A37 1.98352 0.00003 0.00001 -0.00001 0.00001 1.98353 A38 2.14516 0.00001 0.00009 -0.00006 0.00004 2.14521 A39 2.15450 -0.00004 -0.00013 0.00006 -0.00006 2.15445 A40 1.97059 0.00000 -0.00004 0.00000 -0.00005 1.97054 A41 2.15823 0.00000 -0.00001 0.00002 0.00001 2.15824 A42 2.15437 0.00000 0.00005 -0.00002 0.00003 2.15440 A43 1.94864 0.00000 0.00004 -0.00002 0.00003 1.94867 A44 2.24374 0.00000 0.00001 -0.00004 -0.00003 2.24370 A45 2.09081 0.00000 -0.00005 0.00005 0.00000 2.09081 A46 1.60208 0.00001 -0.00003 0.00003 0.00000 1.60208 D1 0.01407 -0.00001 0.00022 -0.00036 -0.00014 0.01393 D2 3.13868 0.00000 -0.00085 -0.00006 -0.00090 3.13778 D3 -3.12464 -0.00001 -0.00043 -0.00031 -0.00075 -3.12539 D4 -0.00003 0.00001 -0.00150 -0.00001 -0.00150 -0.00154 D5 -0.01239 0.00000 -0.00006 0.00006 0.00000 -0.01240 D6 3.12660 0.00000 0.00053 0.00001 0.00054 3.12714 D7 -0.00850 0.00002 -0.00031 0.00057 0.00026 -0.00824 D8 3.10075 0.00001 0.00015 0.00025 0.00041 3.10116 D9 -3.13304 0.00001 0.00073 0.00027 0.00100 -3.13204 D10 -0.02379 -0.00001 0.00120 -0.00005 0.00115 -0.02264 D11 0.00749 0.00001 -0.00011 0.00026 0.00014 0.00763 D12 3.12639 0.00000 -0.00059 0.00019 -0.00040 3.12599 D13 -0.00099 -0.00002 0.00026 -0.00051 -0.00025 -0.00124 D14 -3.11072 0.00000 -0.00018 -0.00019 -0.00036 -3.11108 D15 -3.11828 -0.00001 0.00078 -0.00043 0.00035 -3.11793 D16 0.05517 0.00000 0.00035 -0.00011 0.00024 0.05541 D17 -2.62544 0.00000 -0.00046 -0.00303 -0.00349 -2.62893 D18 0.53954 0.00000 0.00131 -0.00312 -0.00181 0.53773 D19 0.48922 0.00000 -0.00104 -0.00312 -0.00416 0.48506 D20 -2.62898 -0.00001 0.00073 -0.00321 -0.00248 -2.63146 D21 -3.12099 -0.00001 0.00048 0.00001 0.00049 -3.12050 D22 0.05362 0.00000 0.00150 -0.00011 0.00139 0.05501 D23 -0.00093 0.00000 -0.00114 0.00010 -0.00105 -0.00198 D24 -3.10951 0.00000 -0.00012 -0.00003 -0.00015 -3.10966 D25 3.13085 0.00001 -0.00054 0.00008 -0.00046 3.13039 D26 0.00934 0.00000 0.00096 0.00000 0.00097 0.01031 D27 -3.12803 0.00000 0.00145 -0.00027 0.00118 -3.12685 D28 -0.01114 0.00000 0.00078 -0.00018 0.00059 -0.01055 D29 -0.02035 0.00000 0.00044 -0.00014 0.00030 -0.02005 D30 3.09653 0.00000 -0.00023 -0.00005 -0.00028 3.09625 D31 3.11836 -0.00001 -0.00044 -0.00052 -0.00096 3.11741 D32 0.00080 -0.00001 0.00022 -0.00061 -0.00038 0.00042 D33 -3.12286 0.00001 0.00068 0.00047 0.00114 -3.12171 D34 0.01804 0.00000 -0.00002 0.00018 0.00015 0.01820 D35 0.00000 0.00001 0.00015 0.00054 0.00069 0.00069 D36 3.14090 0.00000 -0.00055 0.00025 -0.00030 3.14060 D37 -0.00144 0.00001 -0.00055 0.00055 0.00000 -0.00144 D38 3.13954 0.00001 -0.00087 0.00041 -0.00046 3.13907 D39 0.00169 -0.00001 0.00073 -0.00035 0.00038 0.00207 D40 -3.14079 0.00000 0.00243 0.00006 0.00249 -3.13830 D41 -3.13922 -0.00001 0.00109 -0.00019 0.00090 -3.13832 D42 0.00149 0.00000 0.00278 0.00022 0.00300 0.00449 D43 0.00629 0.00003 0.02494 0.00334 0.02828 0.03456 D44 -3.13601 0.00002 0.02525 0.00318 0.02844 -3.10758 D45 -3.13604 0.00003 0.02456 0.00317 0.02773 -3.10831 D46 0.00485 0.00002 0.02487 0.00301 0.02788 0.03273 D47 -0.00112 0.00000 -0.00058 -0.00012 -0.00070 -0.00182 D48 3.14139 0.00001 0.00035 0.00026 0.00061 -3.14119 D49 3.14138 -0.00001 -0.00231 -0.00054 -0.00284 3.13853 D50 0.00070 0.00000 -0.00138 -0.00016 -0.00154 -0.00084 D51 3.14075 0.00000 -0.00015 0.00006 -0.00009 3.14066 D52 -0.00027 0.00000 0.00194 0.00014 0.00208 0.00181 D53 -0.00020 0.00000 -0.00044 0.00020 -0.00024 -0.00043 D54 -3.14122 0.00001 0.00165 0.00029 0.00194 -3.13928 D55 -3.14080 0.00001 0.00048 -0.00011 0.00037 -3.14043 D56 0.00021 0.00000 0.00075 -0.00024 0.00050 0.00071 D57 -0.01527 0.00000 -0.00052 -0.00010 -0.00062 -0.01589 D58 3.12544 -0.00001 -0.00143 -0.00047 -0.00190 3.12354 D59 0.00007 0.00000 -0.00023 -0.00004 -0.00026 -0.00019 D60 -3.14146 0.00000 0.00069 -0.00002 0.00067 -3.14079 D61 3.14109 -0.00001 -0.00233 -0.00012 -0.00245 3.13864 D62 -0.00044 0.00000 -0.00141 -0.00011 -0.00152 -0.00196 D63 0.00009 0.00001 0.00080 -0.00016 0.00064 0.00074 D64 3.14136 0.00000 0.00091 0.00009 0.00100 -3.14083 D65 -3.14156 0.00000 -0.00011 -0.00017 -0.00029 3.14134 D66 -0.00030 0.00000 0.00000 0.00007 0.00007 -0.00023 D67 -0.00017 0.00000 -0.00089 0.00023 -0.00066 -0.00083 D68 -3.14147 0.00000 -0.00099 0.00001 -0.00098 3.14074 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.071795 0.001800 NO RMS Displacement 0.012496 0.001200 NO Predicted change in Energy=-1.654893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171948 -0.823898 -0.312092 2 6 0 6.007125 0.408847 0.258328 3 16 0 4.649557 -1.571931 -0.671542 4 6 0 3.761425 -0.202609 -0.019711 5 6 0 4.638870 0.761097 0.430613 6 1 0 6.833746 1.041799 0.562492 7 6 0 2.312442 -0.153472 -0.019936 8 6 0 1.517776 0.971895 -0.085316 9 6 0 0.138249 0.652135 -0.036002 10 16 0 -1.340724 1.576610 -0.092198 11 6 0 -2.312363 0.094577 0.007616 12 6 0 -1.516065 -1.029931 0.077036 13 6 0 -3.757068 0.178459 0.009501 14 6 0 -0.135818 -0.710042 0.053397 15 1 0 1.921374 1.971415 -0.195565 16 1 0 4.306649 1.681536 0.898102 17 16 0 1.342518 -1.633687 0.107918 18 6 0 -4.561116 1.294612 -0.095108 19 6 0 -5.953108 1.000939 -0.057517 20 6 0 -6.211713 -0.335248 0.075140 21 16 0 -4.748847 -1.265405 0.158299 22 1 0 -4.164584 2.299172 -0.198804 23 1 0 -6.728760 1.755689 -0.127528 24 1 0 -1.915049 -2.035958 0.140722 25 1 0 7.094156 -1.340369 -0.541946 26 1 0 -7.169736 -0.834313 0.129483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368285 0.000000 3 S 1.733907 2.575098 0.000000 4 C 2.506413 2.344004 1.757471 0.000000 5 C 2.326832 1.423336 2.580287 1.378923 0.000000 6 H 2.164185 1.084641 3.622859 3.365511 2.216680 7 C 3.928181 3.747575 2.810466 1.449816 2.540019 8 C 4.993757 4.537551 4.077102 2.533323 3.170464 9 C 6.217750 5.881287 5.069742 3.722669 4.526057 10 S 7.889932 7.448317 6.792084 5.403961 6.057552 11 C 8.539867 8.329196 7.190746 6.081116 6.995914 12 C 7.700611 7.661680 6.234502 5.342820 6.419970 13 C 9.984663 9.770080 8.613886 7.528201 8.426658 14 C 6.319371 6.247373 4.916116 3.930819 5.010408 15 H 5.088686 4.397841 4.497203 2.853610 3.040025 16 H 3.349792 2.218258 3.628555 2.165560 1.084492 17 S 4.914830 5.094422 3.398217 2.813430 4.087182 18 C 10.942295 10.611184 9.663634 8.456479 9.230425 19 C 12.264250 11.979045 10.927634 9.788877 10.605932 20 C 12.399346 12.242845 10.956920 9.974472 10.911622 21 S 10.939833 10.885958 9.439946 8.578226 9.607814 22 H 10.798624 10.355963 9.638361 8.313399 8.958942 23 H 13.157377 12.812714 11.867396 10.671951 11.424698 24 H 8.189850 8.291668 6.630923 5.967350 7.131718 25 H 1.081686 2.209486 2.458959 3.560101 3.374976 26 H 13.348993 13.236001 11.869347 10.950415 11.919697 6 7 8 9 10 6 H 0.000000 7 C 4.712758 0.000000 8 C 5.355752 1.379210 0.000000 9 C 6.733478 2.318702 1.416960 0.000000 10 S 8.218066 4.042774 2.921772 1.745042 0.000000 11 C 9.211755 4.631534 3.930431 2.513617 1.774955 12 C 8.616674 3.928746 3.638387 2.361965 2.617908 13 C 10.640324 6.078651 5.335027 3.924275 2.793544 14 C 7.204370 2.511797 2.362737 1.392347 2.588778 15 H 5.056702 2.167700 1.083552 2.223847 3.287527 16 H 2.628330 2.861278 3.041136 4.394061 5.734503 17 S 6.125231 1.774298 2.618609 2.587655 4.188775 18 C 11.416621 7.024841 6.087460 4.743448 3.232716 19 C 12.801942 8.345861 7.470993 6.101373 4.648300 20 C 13.126987 8.526623 7.840879 6.427231 5.235431 21 S 11.817065 7.150522 6.658486 5.253420 4.444671 22 H 11.096118 6.928155 5.836417 4.610163 2.916787 23 H 13.598799 9.241201 8.283808 6.955718 5.391127 24 H 9.283959 4.630469 4.569744 3.387198 3.665344 25 H 2.638621 4.954392 6.054014 7.253323 8.936343 26 H 14.135233 9.507764 8.875888 7.459461 6.311820 11 12 13 14 15 11 C 0.000000 12 C 1.379648 0.000000 13 C 1.447140 2.546932 0.000000 14 C 2.320960 1.417028 3.728916 0.000000 15 H 4.635550 4.571474 5.958309 3.388839 0.000000 16 H 6.864599 6.475353 8.250599 5.115534 2.640014 17 S 4.044145 2.921809 5.412886 1.744009 3.663868 18 C 2.550985 3.834771 1.379577 4.860447 6.518499 19 C 3.752434 4.881587 2.345966 6.064703 7.935260 20 C 3.923550 4.746757 2.508682 6.087483 8.458196 21 S 2.794407 3.242366 1.757985 4.647523 7.422538 22 H 2.886793 4.263059 2.169536 5.034872 6.094778 23 H 4.720394 5.913858 3.367103 7.041267 8.653090 24 H 2.171349 1.084128 2.883382 2.220663 5.557901 25 H 9.531195 8.638021 10.970870 7.281776 6.151875 26 H 4.946894 5.657298 3.561798 7.035427 9.519771 16 17 18 19 20 16 H 0.000000 17 S 4.516765 0.000000 18 C 8.931597 6.593105 0.000000 19 C 10.326618 7.758529 1.423130 0.000000 20 C 10.741538 7.665078 2.325919 1.367432 0.000000 21 S 9.551637 6.102696 2.579369 2.575488 1.735536 22 H 8.564255 6.774188 1.084957 2.214541 3.347529 23 H 11.083215 8.757215 2.216376 1.084520 2.163430 24 H 7.287175 3.282475 4.260279 5.056477 4.621476 25 H 4.356127 5.795662 11.957765 13.264520 13.358039 26 H 11.774026 8.549733 3.374561 2.209819 1.081585 21 22 23 24 25 21 S 0.000000 22 H 3.629752 0.000000 23 H 3.623363 2.622108 0.000000 24 H 2.936745 4.895819 6.133543 0.000000 25 H 11.863923 11.837366 14.171461 9.061769 0.000000 26 H 2.459141 4.354014 2.639815 5.390344 14.288650 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208869 -0.254205 -0.149234 2 6 0 5.956242 0.987601 0.366811 3 16 0 4.743499 -1.111320 -0.502048 4 6 0 3.759009 0.224021 0.077907 5 6 0 4.565564 1.258903 0.502075 6 1 0 6.735607 1.683539 0.657856 7 6 0 2.310062 0.180978 0.052092 8 6 0 1.447670 1.250042 -0.072816 9 6 0 0.090261 0.845559 -0.032711 10 16 0 -1.442524 1.671207 -0.151234 11 6 0 -2.320888 0.135693 -0.005843 12 6 0 -1.456997 -0.932248 0.123091 13 6 0 -3.767788 0.127653 -0.030922 14 6 0 -0.099363 -0.526554 0.108642 15 1 0 1.789711 2.267911 -0.217851 16 1 0 4.167450 2.174501 0.925523 17 16 0 1.432766 -1.351483 0.225447 18 6 0 -4.638224 1.185349 -0.194790 19 6 0 -6.009489 0.805614 -0.167681 20 6 0 -6.186131 -0.537854 0.016060 21 16 0 -4.669569 -1.369103 0.161494 22 1 0 -4.303674 2.208060 -0.333603 23 1 0 -6.829547 1.506133 -0.281535 24 1 0 -1.793150 -1.958192 0.221955 25 1 0 7.165856 -0.719916 -0.342449 26 1 0 -7.111777 -1.094158 0.075477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831823 0.1095166 0.1016827 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.7702138292 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000179 0.000005 0.000006 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03069649 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190674 0.000003023 -0.000039159 2 6 -0.000197983 0.000021431 0.000096204 3 16 -0.000309096 0.000336228 0.000130481 4 6 0.000066918 -0.000521728 -0.000257798 5 6 0.000243014 0.000220515 0.000088141 6 1 0.000050037 -0.000029818 -0.000058180 7 6 -0.000175913 -0.000609350 0.000191156 8 6 -0.000273298 0.000286196 -0.000138047 9 6 0.000241446 0.000055653 -0.000042892 10 16 -0.000035940 0.000018058 0.000130694 11 6 -0.000140137 -0.000042048 -0.000029411 12 6 0.000129797 0.000005372 -0.000013271 13 6 0.000107412 0.000008945 -0.000061899 14 6 -0.000176138 -0.000047370 0.000025193 15 1 0.000081859 -0.000046140 0.000015992 16 1 -0.000065952 -0.000050395 -0.000006993 17 16 0.000356584 0.000394178 -0.000088692 18 6 -0.000035005 0.000003586 -0.000012004 19 6 0.000005186 -0.000004020 0.000018245 20 6 -0.000017504 0.000027861 -0.000060342 21 16 -0.000025755 -0.000011007 0.000087822 22 1 -0.000013134 0.000004769 -0.000003390 23 1 -0.000001743 -0.000000633 0.000008433 24 1 0.000017057 -0.000000676 0.000005463 25 1 -0.000024371 -0.000022984 0.000020599 26 1 0.000001986 0.000000357 -0.000006345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609350 RMS 0.000155516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519687 RMS 0.000073015 Search for a local minimum. Step number 14 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.32D-06 DEPred=-1.65D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 5.0983D-01 1.7187D-01 Trust test= 1.40D+00 RLast= 5.73D-02 DXMaxT set to 3.03D-01 ITU= 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00369 0.00876 0.01625 0.01686 Eigenvalues --- 0.01711 0.01721 0.01748 0.01783 0.01882 Eigenvalues --- 0.01972 0.01999 0.02046 0.02058 0.02103 Eigenvalues --- 0.02112 0.02142 0.02190 0.02266 0.02374 Eigenvalues --- 0.03202 0.03603 0.04211 0.15609 0.15987 Eigenvalues --- 0.15997 0.16001 0.16002 0.16006 0.16030 Eigenvalues --- 0.16663 0.20258 0.22143 0.22238 0.23712 Eigenvalues --- 0.23730 0.23972 0.24379 0.24955 0.25002 Eigenvalues --- 0.25066 0.25226 0.26173 0.27981 0.28636 Eigenvalues --- 0.29403 0.30320 0.30339 0.31024 0.31163 Eigenvalues --- 0.35398 0.35403 0.35454 0.35456 0.35500 Eigenvalues --- 0.35517 0.35804 0.35809 0.37730 0.38803 Eigenvalues --- 0.40688 0.40923 0.41394 0.41849 0.42758 Eigenvalues --- 0.43593 0.46646 0.46826 0.47878 0.49983 Eigenvalues --- 0.50182 1.24960 Eigenvalue 1 is 2.89D-07 Eigenvector: D44 D43 D46 D45 D19 1 0.48956 0.48596 0.48378 0.48017 -0.10767 D17 D20 D18 D49 D42 1 -0.10458 -0.08908 -0.08599 -0.04702 0.04602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.00770839D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.74150 1.61041 0.72397 -2.98184 2.38895 Iteration 1 RMS(Cart)= 0.01240503 RMS(Int)= 0.00008479 Iteration 2 RMS(Cart)= 0.00010373 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58568 0.00003 0.00030 -0.00013 0.00017 2.58585 R2 3.27661 0.00008 0.00042 0.00016 0.00058 3.27719 R3 2.04409 -0.00001 -0.00009 0.00001 -0.00009 2.04400 R4 2.68972 -0.00007 -0.00043 0.00012 -0.00031 2.68940 R5 2.04967 0.00001 0.00006 0.00000 0.00005 2.04973 R6 3.32114 -0.00042 -0.00306 0.00039 -0.00267 3.31847 R7 2.60579 0.00020 0.00075 -0.00004 0.00071 2.60650 R8 2.73976 -0.00005 0.00050 0.00021 0.00071 2.74047 R9 2.04939 -0.00002 -0.00014 -0.00001 -0.00015 2.04924 R10 2.60633 0.00025 0.00092 -0.00005 0.00087 2.60720 R11 3.35294 -0.00052 -0.00398 0.00039 -0.00359 3.34934 R12 2.67767 -0.00009 -0.00032 0.00001 -0.00031 2.67736 R13 2.04762 -0.00001 -0.00013 -0.00001 -0.00014 2.04748 R14 3.29765 0.00006 0.00046 0.00006 0.00052 3.29817 R15 2.63115 0.00006 0.00047 -0.00012 0.00035 2.63150 R16 3.35418 0.00005 0.00036 0.00003 0.00040 3.35457 R17 2.60716 0.00004 -0.00003 0.00015 0.00011 2.60727 R18 2.73470 -0.00002 -0.00021 0.00008 -0.00012 2.73457 R19 2.67780 -0.00008 -0.00032 -0.00011 -0.00043 2.67737 R20 2.04871 0.00000 0.00000 -0.00002 -0.00002 2.04869 R21 2.60702 0.00005 -0.00001 0.00014 0.00013 2.60715 R22 3.32211 0.00004 0.00015 0.00011 0.00026 3.32236 R23 3.29570 0.00004 0.00015 0.00005 0.00021 3.29591 R24 2.68933 0.00000 -0.00004 -0.00001 -0.00005 2.68928 R25 2.05027 0.00000 0.00001 -0.00002 -0.00001 2.05026 R26 2.58407 -0.00002 0.00003 -0.00010 -0.00008 2.58399 R27 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R28 3.27969 0.00001 0.00004 0.00007 0.00011 3.27980 R29 2.04390 0.00000 0.00000 -0.00002 -0.00001 2.04389 A1 1.94909 -0.00006 -0.00054 -0.00029 -0.00082 1.94827 A2 2.24140 0.00005 0.00050 0.00020 0.00070 2.24210 A3 2.09269 0.00001 0.00004 0.00008 0.00012 2.09281 A4 1.97059 0.00000 0.00015 0.00018 0.00033 1.97092 A5 2.15419 -0.00007 -0.00111 -0.00013 -0.00123 2.15295 A6 2.15827 0.00007 0.00096 -0.00003 0.00094 2.15920 A7 1.60148 0.00006 0.00028 0.00030 0.00058 1.60206 A8 1.92207 0.00005 0.00078 -0.00044 0.00034 1.92241 A9 2.13105 -0.00002 0.00041 -0.00015 0.00027 2.13132 A10 2.22979 -0.00003 -0.00119 0.00059 -0.00059 2.22920 A11 1.98145 -0.00005 -0.00068 0.00026 -0.00041 1.98104 A12 2.16121 0.00011 0.00166 -0.00019 0.00147 2.16268 A13 2.14005 -0.00005 -0.00100 -0.00008 -0.00108 2.13898 A14 2.21869 -0.00001 -0.00110 0.00075 -0.00034 2.21835 A15 2.11537 -0.00009 0.00001 -0.00030 -0.00028 2.11509 A16 1.94890 0.00010 0.00111 -0.00044 0.00067 1.94957 A17 1.95538 -0.00009 -0.00086 0.00027 -0.00059 1.95479 A18 2.14466 -0.00005 -0.00111 -0.00009 -0.00121 2.14346 A19 2.18260 0.00014 0.00200 -0.00015 0.00185 2.18444 A20 2.35247 0.00010 0.00076 0.00004 0.00081 2.35327 A21 1.99835 -0.00003 -0.00014 0.00014 0.00000 1.99835 A22 1.93214 -0.00007 -0.00061 -0.00019 -0.00080 1.93135 A23 1.59059 0.00004 0.00021 0.00021 0.00042 1.59102 A24 1.94704 -0.00005 -0.00011 -0.00030 -0.00041 1.94663 A25 2.09228 0.00000 -0.00029 0.00016 -0.00013 2.09215 A26 2.24386 0.00005 0.00040 0.00014 0.00054 2.24440 A27 1.95773 0.00003 0.00001 0.00014 0.00015 1.95789 A28 2.14944 0.00000 0.00008 0.00002 0.00011 2.14956 A29 2.17601 -0.00003 -0.00011 -0.00017 -0.00027 2.17574 A30 2.25060 0.00002 0.00014 0.00004 0.00018 2.25078 A31 2.11263 0.00002 -0.00013 0.00017 0.00004 2.11268 A32 1.91995 -0.00004 -0.00002 -0.00021 -0.00023 1.91972 A33 1.99726 0.00006 0.00050 0.00013 0.00063 1.99789 A34 1.93188 -0.00002 -0.00035 -0.00024 -0.00059 1.93129 A35 2.35404 -0.00003 -0.00016 0.00011 -0.00004 2.35400 A36 1.59009 0.00004 0.00025 0.00026 0.00050 1.59060 A37 1.98353 0.00002 -0.00001 0.00015 0.00015 1.98368 A38 2.14521 0.00001 -0.00005 0.00007 0.00004 2.14524 A39 2.15445 -0.00002 0.00002 -0.00022 -0.00019 2.15426 A40 1.97054 0.00001 0.00006 -0.00002 0.00004 1.97058 A41 2.15824 0.00000 -0.00003 0.00005 0.00002 2.15827 A42 2.15440 -0.00001 -0.00004 -0.00003 -0.00006 2.15433 A43 1.94867 0.00000 -0.00004 -0.00001 -0.00005 1.94862 A44 2.24370 0.00000 0.00006 0.00001 0.00007 2.24378 A45 2.09081 0.00000 -0.00002 0.00000 -0.00003 2.09078 A46 1.60208 0.00001 -0.00002 0.00009 0.00008 1.60216 D1 0.01393 0.00000 0.00022 -0.00170 -0.00148 0.01245 D2 3.13778 0.00002 0.00122 -0.00041 0.00082 3.13861 D3 -3.12539 0.00001 0.00124 -0.00099 0.00025 -3.12514 D4 -0.00154 0.00003 0.00224 0.00030 0.00255 0.00102 D5 -0.01240 -0.00001 0.00000 0.00046 0.00046 -0.01193 D6 3.12714 -0.00001 -0.00092 -0.00018 -0.00110 3.12604 D7 -0.00824 0.00000 -0.00042 0.00247 0.00205 -0.00618 D8 3.10116 0.00000 -0.00101 0.00222 0.00122 3.10238 D9 -3.13204 -0.00001 -0.00141 0.00117 -0.00023 -3.13227 D10 -0.02264 -0.00002 -0.00200 0.00092 -0.00107 -0.02371 D11 0.00763 0.00001 -0.00023 0.00092 0.00069 0.00832 D12 3.12599 0.00001 0.00017 0.00121 0.00137 3.12736 D13 -0.00124 -0.00001 0.00040 -0.00205 -0.00165 -0.00288 D14 -3.11108 0.00000 0.00092 -0.00180 -0.00088 -3.11196 D15 -3.11793 -0.00001 -0.00005 -0.00235 -0.00240 -3.12033 D16 0.05541 0.00000 0.00047 -0.00210 -0.00163 0.05378 D17 -2.62893 0.00002 0.01352 -0.01168 0.00184 -2.62709 D18 0.53773 -0.00001 0.01143 -0.01259 -0.00116 0.53657 D19 0.48506 0.00002 0.01402 -0.01135 0.00267 0.48773 D20 -2.63146 -0.00001 0.01193 -0.01227 -0.00033 -2.63180 D21 -3.12050 0.00001 -0.00025 -0.00199 -0.00224 -3.12274 D22 0.05501 -0.00002 -0.00124 -0.00266 -0.00390 0.05111 D23 -0.00198 0.00004 0.00167 -0.00115 0.00052 -0.00146 D24 -3.10966 0.00000 0.00068 -0.00181 -0.00114 -3.11080 D25 3.13039 0.00000 0.00024 0.00203 0.00226 3.13265 D26 0.01031 -0.00003 -0.00154 0.00123 -0.00031 0.00999 D27 -3.12685 -0.00004 -0.00164 0.00092 -0.00072 -3.12757 D28 -0.01055 -0.00002 -0.00094 0.00042 -0.00052 -0.01107 D29 -0.02005 -0.00001 -0.00069 0.00160 0.00091 -0.01914 D30 3.09625 0.00000 0.00002 0.00110 0.00112 3.09737 D31 3.11741 -0.00003 0.00125 0.00056 0.00181 3.11922 D32 0.00042 -0.00004 0.00056 0.00104 0.00161 0.00202 D33 -3.12171 0.00001 -0.00176 0.00049 -0.00127 -3.12299 D34 0.01820 0.00000 -0.00025 0.00051 0.00026 0.01846 D35 0.00069 0.00002 -0.00121 0.00011 -0.00110 -0.00041 D36 3.14060 0.00001 0.00031 0.00013 0.00044 3.14104 D37 -0.00144 0.00005 0.00020 -0.00198 -0.00178 -0.00322 D38 3.13907 0.00004 0.00077 -0.00063 0.00014 3.13921 D39 0.00207 -0.00004 -0.00091 0.00238 0.00148 0.00355 D40 -3.13830 -0.00002 -0.00405 0.00217 -0.00187 -3.14017 D41 -3.13832 -0.00004 -0.00154 0.00088 -0.00066 -3.13898 D42 0.00449 -0.00001 -0.00468 0.00067 -0.00401 0.00049 D43 0.03456 0.00005 -0.04673 0.01886 -0.02787 0.00669 D44 -3.10758 0.00006 -0.04675 0.01684 -0.02991 -3.13749 D45 -3.10831 0.00004 -0.04605 0.02047 -0.02558 -3.13389 D46 0.03273 0.00005 -0.04607 0.01845 -0.02762 0.00511 D47 -0.00182 0.00001 0.00139 -0.00164 -0.00026 -0.00207 D48 -3.14119 0.00003 -0.00061 -0.00168 -0.00229 3.13971 D49 3.13853 -0.00001 0.00458 -0.00143 0.00315 -3.14150 D50 -0.00084 0.00000 0.00258 -0.00146 0.00112 0.00029 D51 3.14066 -0.00001 -0.00004 0.00085 0.00081 3.14147 D52 0.00181 0.00000 -0.00339 0.00130 -0.00209 -0.00028 D53 -0.00043 -0.00002 -0.00002 0.00269 0.00267 0.00224 D54 -3.13928 -0.00001 -0.00337 0.00314 -0.00023 -3.13951 D55 -3.14043 0.00002 -0.00025 -0.00172 -0.00198 3.14078 D56 0.00071 0.00003 -0.00027 -0.00339 -0.00366 -0.00295 D57 -0.01589 0.00002 0.00099 -0.00097 0.00003 -0.01586 D58 3.12354 0.00000 0.00293 -0.00093 0.00200 3.12554 D59 -0.00019 0.00000 0.00041 -0.00024 0.00017 -0.00002 D60 -3.14079 0.00001 -0.00092 -0.00054 -0.00146 3.14094 D61 3.13864 -0.00001 0.00378 -0.00068 0.00309 -3.14145 D62 -0.00196 -0.00001 0.00245 -0.00098 0.00147 -0.00049 D63 0.00074 0.00002 -0.00060 -0.00240 -0.00300 -0.00226 D64 -3.14083 0.00000 -0.00151 0.00000 -0.00151 3.14085 D65 3.14134 0.00002 0.00072 -0.00210 -0.00137 3.13996 D66 -0.00023 -0.00001 -0.00018 0.00030 0.00012 -0.00011 D67 -0.00083 -0.00003 0.00050 0.00332 0.00383 0.00299 D68 3.14074 -0.00001 0.00132 0.00116 0.00248 -3.13997 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.069955 0.001800 NO RMS Displacement 0.012406 0.001200 NO Predicted change in Energy=-2.545172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171881 -0.827307 -0.305130 2 6 0 6.007141 0.409454 0.256765 3 16 0 4.648488 -1.576369 -0.659641 4 6 0 3.761537 -0.202920 -0.018785 5 6 0 4.639186 0.764426 0.424427 6 1 0 6.834697 1.043651 0.555845 7 6 0 2.312192 -0.153295 -0.018462 8 6 0 1.517964 0.972284 -0.094358 9 6 0 0.138553 0.652936 -0.043841 10 16 0 -1.341353 1.575883 -0.108519 11 6 0 -2.312610 0.094351 0.005201 12 6 0 -1.515450 -1.029089 0.082751 13 6 0 -3.757267 0.177940 0.006215 14 6 0 -0.135612 -0.708668 0.056203 15 1 0 1.923496 1.970199 -0.211154 16 1 0 4.305820 1.688360 0.883956 17 16 0 1.343323 -1.630971 0.119925 18 6 0 -4.561605 1.295605 -0.079161 19 6 0 -5.953561 1.001106 -0.048251 20 6 0 -6.212126 -0.337215 0.060364 21 16 0 -4.749163 -1.268893 0.123686 22 1 0 -4.165312 2.302205 -0.161785 23 1 0 -6.729277 1.756965 -0.104180 24 1 0 -1.913565 -2.034713 0.157170 25 1 0 7.093595 -1.346769 -0.529957 26 1 0 -7.170091 -0.837236 0.106099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368373 0.000000 3 S 1.734213 2.574729 0.000000 4 C 2.506315 2.343857 1.756059 0.000000 5 C 2.327020 1.423171 2.579654 1.379299 0.000000 6 H 2.163583 1.084668 3.622351 3.365777 2.217094 7 C 3.928571 3.747676 2.809721 1.450194 2.540327 8 C 4.994186 4.537926 4.076195 2.533858 3.170863 9 C 6.217752 5.881324 5.068386 3.722786 4.526302 10 S 7.890669 7.449453 6.791070 5.404783 6.058824 11 C 8.540044 8.329515 7.189590 6.081464 6.996586 12 C 7.699755 7.660878 6.232559 5.342233 6.419734 13 C 9.984760 9.770365 8.612647 7.528485 8.427294 14 C 6.318949 6.246906 4.914566 3.930544 5.010419 15 H 5.087597 4.396706 4.494983 2.852691 3.038556 16 H 3.350327 2.218887 3.627474 2.165208 1.084414 17 S 4.913402 5.092471 3.396296 2.811820 4.085752 18 C 10.943744 10.611149 9.664937 8.457181 9.229860 19 C 12.265212 11.979210 10.927975 9.789467 10.605929 20 C 12.399089 12.243634 10.954764 9.974881 10.913163 21 S 10.938377 10.887269 9.435253 8.578381 9.610720 22 H 10.801479 10.355505 9.642317 8.314507 8.956986 23 H 13.158979 12.812588 11.869002 10.672658 11.423945 24 H 8.188161 8.289840 6.628560 5.966004 7.130579 25 H 1.081639 2.209895 2.459284 3.559817 3.375221 26 H 13.348312 13.236932 11.866402 10.950728 11.921648 6 7 8 9 10 6 H 0.000000 7 C 4.713339 0.000000 8 C 5.356819 1.379669 0.000000 9 C 6.734288 2.318483 1.416796 0.000000 10 S 8.220246 4.043088 2.922366 1.745318 0.000000 11 C 9.212905 4.631488 3.931155 2.514482 1.775164 12 C 8.616556 3.927863 3.638470 2.362406 2.617780 13 C 10.641487 6.078541 5.335650 3.924989 2.793572 14 C 7.204546 2.511128 2.362750 1.392531 2.588458 15 H 5.056350 2.167357 1.083480 2.224679 3.290176 16 H 2.630309 2.860175 3.040066 4.393066 5.734825 17 S 6.123629 1.772396 2.617892 2.587378 4.188506 18 C 11.416760 7.025104 6.088179 4.744023 3.232559 19 C 12.802589 8.346029 7.471723 6.102056 4.648275 20 C 13.129048 8.526667 7.841749 6.428248 5.235733 21 S 11.820341 7.150350 6.659377 5.254642 4.445204 22 H 11.095006 6.928786 5.837196 4.610558 2.916355 23 H 13.598745 9.241462 8.284492 6.956264 5.390968 24 H 9.282638 4.628997 4.569540 3.387485 3.665299 25 H 2.638201 4.954575 6.054371 7.253119 8.936881 26 H 14.137684 9.507734 8.876759 7.460521 6.312162 11 12 13 14 15 11 C 0.000000 12 C 1.379709 0.000000 13 C 1.447073 2.547258 0.000000 14 C 2.320939 1.416801 3.728934 0.000000 15 H 4.637910 4.572576 5.960747 3.389356 0.000000 16 H 6.864160 6.474075 8.250162 5.114415 2.637075 17 S 4.044223 2.921682 5.413050 1.744120 3.662600 18 C 2.551099 3.835294 1.379646 4.860539 6.521429 19 C 3.752544 4.882180 2.346119 6.064879 7.938117 20 C 3.923712 4.747416 2.508914 6.087858 8.460864 21 S 2.794506 3.242851 1.758120 4.647930 7.424837 22 H 2.887041 4.263694 2.169614 5.035012 6.098052 23 H 4.720509 5.914477 3.367247 7.041412 8.656061 24 H 2.171461 1.084119 2.884070 2.220294 5.558598 25 H 9.530997 8.636665 10.970570 7.280947 6.150921 26 H 4.947036 5.657943 3.562012 7.035831 9.522377 16 17 18 19 20 16 H 0.000000 17 S 4.514210 0.000000 18 C 8.928218 6.593380 0.000000 19 C 10.324545 7.758906 1.423105 0.000000 20 C 10.742832 7.665648 2.325895 1.367391 0.000000 21 S 9.555945 6.103237 2.579336 2.575467 1.735595 22 H 8.557479 6.774532 1.084951 2.214404 3.347438 23 H 11.079463 8.757580 2.216367 1.084521 2.163356 24 H 7.284933 3.282029 4.261336 5.057664 4.622607 25 H 4.356930 5.793854 11.959474 13.265475 13.357016 26 H 11.776257 8.550347 3.374542 2.209813 1.081578 21 22 23 24 25 21 S 0.000000 22 H 3.629754 0.000000 23 H 3.623339 2.621932 0.000000 24 H 2.937383 4.897035 6.134836 0.000000 25 H 11.861038 11.841179 14.173434 9.059489 0.000000 26 H 2.459172 4.353912 2.639775 5.391440 14.286950 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208688 -0.257091 -0.149273 2 6 0 5.956930 0.988172 0.359039 3 16 0 4.741690 -1.114838 -0.495226 4 6 0 3.759307 0.224066 0.075739 5 6 0 4.566694 1.262060 0.491863 6 1 0 6.737740 1.685023 0.644066 7 6 0 2.309918 0.181623 0.052682 8 6 0 1.448014 1.250623 -0.080914 9 6 0 0.090708 0.846684 -0.037692 10 16 0 -1.442888 1.670572 -0.161886 11 6 0 -2.321025 0.136134 -0.001936 12 6 0 -1.456359 -0.930481 0.133267 13 6 0 -3.767881 0.127884 -0.025625 14 6 0 -0.099110 -0.524488 0.113954 15 1 0 1.792045 2.266793 -0.232473 16 1 0 4.168079 2.180592 0.908227 17 16 0 1.433494 -1.347834 0.237153 18 6 0 -4.639213 1.187972 -0.168517 19 6 0 -6.010257 0.807234 -0.146084 20 6 0 -6.186119 -0.539390 0.013400 21 16 0 -4.668858 -1.373112 0.136348 22 1 0 -4.305536 2.213581 -0.286428 23 1 0 -6.830820 1.509524 -0.244326 24 1 0 -1.791773 -1.955561 0.242915 25 1 0 7.164947 -0.725596 -0.339048 26 1 0 -7.111446 -1.096948 0.065449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2834220 0.1095347 0.1016756 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8516758947 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000244 -0.000012 -0.000002 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03069216 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149375 -0.000043926 0.000072949 2 6 0.000046517 0.000103303 -0.000125551 3 16 0.000053300 -0.000106182 -0.000035867 4 6 -0.000108736 0.000082257 0.000019818 5 6 -0.000039318 -0.000071821 0.000094127 6 1 -0.000027004 0.000026147 0.000007692 7 6 0.000148566 0.000053669 -0.000071298 8 6 0.000059716 -0.000029146 0.000034354 9 6 -0.000083229 0.000003343 -0.000049920 10 16 0.000020796 0.000051357 0.000133656 11 6 0.000042873 0.000009771 -0.000190984 12 6 -0.000045864 0.000006440 0.000138237 13 6 -0.000013069 -0.000030036 -0.000226756 14 6 0.000123237 0.000017846 0.000002239 15 1 -0.000054597 0.000034655 -0.000044957 16 1 0.000052150 0.000008208 0.000057815 17 16 -0.000069666 -0.000138023 -0.000045513 18 6 0.000022924 0.000006650 0.000076500 19 6 0.000003649 0.000020382 0.000094280 20 6 0.000018321 -0.000030042 -0.000216497 21 16 -0.000003436 0.000018925 0.000283556 22 1 0.000001109 0.000008863 0.000017699 23 1 0.000005319 0.000006830 0.000027722 24 1 -0.000000111 -0.000007275 -0.000006170 25 1 -0.000002527 0.000002549 -0.000004742 26 1 -0.000001541 -0.000004742 -0.000042389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283556 RMS 0.000079207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174981 RMS 0.000043989 Search for a local minimum. Step number 15 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= 4.33D-06 DEPred=-2.55D-06 R=-1.70D+00 Trust test=-1.70D+00 RLast= 5.78D-02 DXMaxT set to 1.52D-01 ITU= -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00307 0.01443 0.01651 0.01684 Eigenvalues --- 0.01712 0.01719 0.01746 0.01758 0.01871 Eigenvalues --- 0.01991 0.01996 0.02045 0.02080 0.02100 Eigenvalues --- 0.02133 0.02194 0.02259 0.02285 0.03013 Eigenvalues --- 0.03532 0.03889 0.04226 0.13969 0.15832 Eigenvalues --- 0.15970 0.15990 0.16001 0.16002 0.16013 Eigenvalues --- 0.16074 0.16591 0.22090 0.22215 0.23643 Eigenvalues --- 0.23734 0.24023 0.24329 0.24972 0.25004 Eigenvalues --- 0.25034 0.25140 0.27083 0.27703 0.28420 Eigenvalues --- 0.28979 0.30292 0.30333 0.31010 0.31154 Eigenvalues --- 0.33996 0.35402 0.35442 0.35455 0.35460 Eigenvalues --- 0.35523 0.35531 0.35810 0.35814 0.38526 Eigenvalues --- 0.39230 0.40856 0.41024 0.41219 0.41963 Eigenvalues --- 0.42949 0.46530 0.46800 0.47792 0.49284 Eigenvalues --- 0.50019 0.50259 Eigenvalue 1 is 1.40D-07 Eigenvector: D44 D43 D46 D45 D49 1 0.50181 0.49377 0.49124 0.48320 -0.05078 D61 D19 D42 D40 D17 1 -0.04943 -0.04907 0.04794 0.03808 -0.03624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.40984918D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.35778 -1.49717 2.59894 0.52184 -0.98139 Iteration 1 RMS(Cart)= 0.00247963 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58585 0.00003 0.00006 -0.00005 0.00001 2.58586 R2 3.27719 -0.00005 -0.00023 -0.00002 -0.00024 3.27694 R3 2.04400 0.00000 0.00000 0.00001 0.00002 2.04402 R4 2.68940 -0.00007 -0.00009 0.00009 0.00000 2.68940 R5 2.04973 0.00000 0.00000 -0.00002 -0.00002 2.04971 R6 3.31847 0.00006 0.00043 0.00011 0.00054 3.31901 R7 2.60650 0.00000 -0.00011 0.00000 -0.00011 2.60639 R8 2.74047 -0.00017 -0.00022 -0.00030 -0.00052 2.73995 R9 2.04924 0.00002 0.00004 0.00002 0.00006 2.04930 R10 2.60720 -0.00001 -0.00016 0.00001 -0.00014 2.60705 R11 3.34934 0.00010 0.00067 0.00018 0.00085 3.35019 R12 2.67736 -0.00005 0.00001 0.00004 0.00005 2.67740 R13 2.04748 0.00002 0.00003 0.00003 0.00006 2.04754 R14 3.29817 -0.00003 -0.00015 -0.00004 -0.00019 3.29798 R15 2.63150 0.00000 0.00007 -0.00012 -0.00006 2.63145 R16 3.35457 -0.00001 -0.00012 -0.00007 -0.00020 3.35438 R17 2.60727 -0.00001 -0.00016 0.00006 -0.00010 2.60717 R18 2.73457 -0.00003 -0.00009 0.00016 0.00007 2.73464 R19 2.67737 0.00000 0.00015 0.00006 0.00021 2.67757 R20 2.04869 0.00001 0.00002 -0.00002 0.00000 2.04869 R21 2.60715 -0.00002 -0.00018 0.00006 -0.00012 2.60703 R22 3.32236 0.00000 -0.00016 -0.00005 -0.00021 3.32215 R23 3.29591 -0.00002 -0.00008 0.00001 -0.00007 3.29584 R24 2.68928 -0.00001 0.00002 0.00004 0.00005 2.68933 R25 2.05026 0.00001 0.00002 -0.00002 0.00001 2.05027 R26 2.58399 0.00002 0.00014 -0.00005 0.00008 2.58408 R27 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R28 3.27980 -0.00001 -0.00009 0.00002 -0.00007 3.27973 R29 2.04389 0.00000 0.00002 -0.00001 0.00001 2.04390 A1 1.94827 0.00008 0.00036 0.00003 0.00039 1.94866 A2 2.24210 -0.00004 -0.00025 -0.00002 -0.00027 2.24183 A3 2.09281 -0.00004 -0.00011 -0.00001 -0.00011 2.09269 A4 1.97092 -0.00003 -0.00016 -0.00004 -0.00020 1.97072 A5 2.15295 0.00006 0.00035 0.00011 0.00046 2.15341 A6 2.15920 -0.00002 -0.00022 -0.00006 -0.00028 2.15893 A7 1.60206 -0.00008 -0.00033 0.00004 -0.00030 1.60176 A8 1.92241 0.00006 0.00018 -0.00010 0.00009 1.92249 A9 2.13132 -0.00004 0.00018 -0.00023 -0.00005 2.13127 A10 2.22920 -0.00002 -0.00036 0.00032 -0.00004 2.22916 A11 1.98104 -0.00002 -0.00007 0.00008 0.00001 1.98105 A12 2.16268 -0.00005 -0.00027 -0.00023 -0.00050 2.16218 A13 2.13898 0.00007 0.00036 0.00013 0.00049 2.13947 A14 2.21835 -0.00004 -0.00054 0.00035 -0.00018 2.21816 A15 2.11509 0.00001 0.00040 -0.00023 0.00017 2.11526 A16 1.94957 0.00003 0.00010 -0.00011 -0.00001 1.94956 A17 1.95479 -0.00001 -0.00002 0.00009 0.00007 1.95486 A18 2.14346 0.00007 0.00038 0.00016 0.00054 2.14400 A19 2.18444 -0.00006 -0.00037 -0.00027 -0.00064 2.18380 A20 2.35327 -0.00005 -0.00024 0.00001 -0.00024 2.35304 A21 1.99835 -0.00002 -0.00006 -0.00004 -0.00009 1.99825 A22 1.93135 0.00007 0.00030 0.00003 0.00034 1.93168 A23 1.59102 -0.00006 -0.00029 0.00006 -0.00023 1.59078 A24 1.94663 0.00005 0.00039 -0.00009 0.00030 1.94693 A25 2.09215 -0.00001 -0.00015 0.00008 -0.00007 2.09209 A26 2.24440 -0.00004 -0.00025 0.00001 -0.00023 2.24417 A27 1.95789 -0.00001 -0.00021 0.00006 -0.00014 1.95774 A28 2.14956 0.00001 -0.00009 -0.00006 -0.00013 2.14943 A29 2.17574 0.00000 0.00027 0.00000 0.00028 2.17601 A30 2.25078 -0.00002 -0.00007 0.00003 -0.00004 2.25075 A31 2.11268 0.00000 -0.00022 0.00006 -0.00016 2.11252 A32 1.91972 0.00002 0.00029 -0.00009 0.00020 1.91992 A33 1.99789 -0.00005 -0.00020 -0.00005 -0.00026 1.99763 A34 1.93129 0.00007 0.00026 0.00007 0.00033 1.93162 A35 2.35400 -0.00002 -0.00006 -0.00001 -0.00007 2.35393 A36 1.59060 -0.00008 -0.00027 -0.00001 -0.00028 1.59032 A37 1.98368 -0.00001 -0.00021 0.00007 -0.00014 1.98354 A38 2.14524 0.00001 -0.00010 -0.00004 -0.00013 2.14511 A39 2.15426 0.00000 0.00029 -0.00003 0.00027 2.15454 A40 1.97058 0.00000 0.00002 -0.00002 0.00000 1.97058 A41 2.15827 0.00000 -0.00006 0.00005 -0.00001 2.15825 A42 2.15433 0.00001 0.00004 -0.00002 0.00002 2.15435 A43 1.94862 0.00001 0.00002 -0.00002 0.00000 1.94862 A44 2.24378 0.00000 -0.00001 -0.00006 -0.00007 2.24371 A45 2.09078 -0.00001 -0.00001 0.00008 0.00007 2.09085 A46 1.60216 -0.00002 -0.00012 0.00007 -0.00005 1.60212 D1 0.01245 0.00005 0.00195 -0.00087 0.00108 0.01353 D2 3.13861 0.00001 0.00010 -0.00008 0.00003 3.13864 D3 -3.12514 0.00002 0.00087 -0.00072 0.00015 -3.12499 D4 0.00102 -0.00002 -0.00098 0.00008 -0.00090 0.00011 D5 -0.01193 -0.00001 -0.00052 0.00018 -0.00034 -0.01227 D6 3.12604 0.00001 0.00047 0.00003 0.00050 3.12655 D7 -0.00618 -0.00007 -0.00285 0.00135 -0.00149 -0.00768 D8 3.10238 -0.00003 -0.00178 0.00048 -0.00129 3.10109 D9 -3.13227 -0.00003 -0.00101 0.00055 -0.00045 -3.13272 D10 -0.02371 0.00001 0.00006 -0.00032 -0.00025 -0.02396 D11 0.00832 -0.00003 -0.00107 0.00057 -0.00049 0.00782 D12 3.12736 -0.00002 -0.00095 0.00009 -0.00086 3.12650 D13 -0.00288 0.00006 0.00237 -0.00118 0.00119 -0.00169 D14 -3.11196 0.00003 0.00132 -0.00031 0.00102 -3.11094 D15 -3.12033 0.00005 0.00224 -0.00065 0.00159 -3.11874 D16 0.05378 0.00002 0.00119 0.00022 0.00141 0.05519 D17 -2.62709 0.00000 0.00278 -0.00129 0.00150 -2.62559 D18 0.53657 0.00001 0.00407 -0.00145 0.00262 0.53918 D19 0.48773 0.00000 0.00293 -0.00187 0.00106 0.48880 D20 -2.63180 0.00001 0.00422 -0.00204 0.00218 -2.62961 D21 -3.12274 0.00003 0.00171 -0.00034 0.00137 -3.12138 D22 0.05111 0.00003 0.00221 0.00012 0.00233 0.05343 D23 -0.00146 0.00002 0.00053 -0.00019 0.00034 -0.00113 D24 -3.11080 0.00002 0.00104 0.00027 0.00130 -3.10951 D25 3.13265 -0.00003 -0.00174 0.00026 -0.00149 3.13116 D26 0.00999 -0.00002 -0.00064 0.00011 -0.00052 0.00947 D27 -3.12757 -0.00002 -0.00038 0.00006 -0.00031 -3.12788 D28 -0.01107 -0.00001 -0.00009 0.00020 0.00010 -0.01097 D29 -0.01914 -0.00002 -0.00087 -0.00040 -0.00127 -0.02041 D30 3.09737 -0.00001 -0.00059 -0.00026 -0.00086 3.09651 D31 3.11922 -0.00003 -0.00010 -0.00056 -0.00066 3.11855 D32 0.00202 -0.00004 -0.00037 -0.00069 -0.00106 0.00096 D33 -3.12299 0.00000 -0.00047 0.00042 -0.00005 -3.12304 D34 0.01846 -0.00001 -0.00038 -0.00011 -0.00049 0.01797 D35 -0.00041 0.00001 -0.00027 0.00052 0.00025 -0.00016 D36 3.14104 0.00000 -0.00017 -0.00001 -0.00018 3.14085 D37 -0.00322 0.00007 0.00094 0.00071 0.00165 -0.00157 D38 3.13921 0.00004 -0.00030 0.00067 0.00037 3.13958 D39 0.00355 -0.00008 -0.00125 -0.00055 -0.00180 0.00175 D40 -3.14017 -0.00002 -0.00095 0.00019 -0.00076 -3.14093 D41 -3.13898 -0.00004 0.00013 -0.00050 -0.00037 -3.13935 D42 0.00049 0.00001 0.00043 0.00024 0.00067 0.00116 D43 0.00669 0.00000 -0.00684 0.00255 -0.00428 0.00241 D44 -3.13749 0.00007 -0.00493 0.00233 -0.00259 -3.14008 D45 -3.13389 -0.00004 -0.00831 0.00250 -0.00581 -3.13971 D46 0.00511 0.00003 -0.00640 0.00228 -0.00413 0.00098 D47 -0.00207 0.00004 0.00100 0.00002 0.00102 -0.00106 D48 3.13971 0.00005 0.00087 0.00072 0.00160 3.14131 D49 -3.14150 -0.00001 0.00069 -0.00073 -0.00004 -3.14154 D50 0.00029 0.00000 0.00057 -0.00003 0.00054 0.00083 D51 3.14147 -0.00004 -0.00045 -0.00033 -0.00078 3.14069 D52 -0.00028 -0.00001 -0.00036 0.00000 -0.00035 -0.00063 D53 0.00224 -0.00010 -0.00219 -0.00013 -0.00232 -0.00008 D54 -3.13951 -0.00007 -0.00209 0.00020 -0.00189 -3.14140 D55 3.14078 0.00008 0.00115 0.00059 0.00174 -3.14066 D56 -0.00295 0.00013 0.00273 0.00041 0.00314 0.00019 D57 -0.01586 0.00002 0.00056 0.00000 0.00056 -0.01530 D58 3.12554 0.00001 0.00068 -0.00068 0.00000 3.12554 D59 -0.00002 -0.00001 0.00023 -0.00033 -0.00010 -0.00012 D60 3.14094 0.00003 0.00053 0.00022 0.00075 -3.14149 D61 -3.14145 -0.00004 0.00013 -0.00066 -0.00053 3.14120 D62 -0.00049 0.00000 0.00044 -0.00011 0.00032 -0.00017 D63 -0.00226 0.00012 0.00189 0.00063 0.00253 0.00026 D64 3.14085 0.00002 0.00016 0.00049 0.00064 3.14149 D65 3.13996 0.00008 0.00159 0.00009 0.00168 -3.14155 D66 -0.00011 -0.00001 -0.00014 -0.00006 -0.00021 -0.00032 D67 0.00299 -0.00014 -0.00265 -0.00060 -0.00325 -0.00026 D68 -3.13997 -0.00006 -0.00109 -0.00047 -0.00156 -3.14152 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.013823 0.001800 NO RMS Displacement 0.002480 0.001200 NO Predicted change in Energy=-1.113441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171655 -0.826618 -0.305205 2 6 0 6.006521 0.410325 0.256190 3 16 0 4.648936 -1.576787 -0.659635 4 6 0 3.761266 -0.203463 -0.018729 5 6 0 4.638386 0.764103 0.424880 6 1 0 6.833548 1.045256 0.555142 7 6 0 2.312184 -0.154139 -0.019240 8 6 0 1.518021 0.971273 -0.096885 9 6 0 0.138574 0.652193 -0.044969 10 16 0 -1.340944 1.575530 -0.110272 11 6 0 -2.312285 0.094323 0.005329 12 6 0 -1.515589 -1.029161 0.086019 13 6 0 -3.756963 0.178146 0.006184 14 6 0 -0.135568 -0.709166 0.058018 15 1 0 1.922970 1.969096 -0.216731 16 1 0 4.305061 1.687622 0.885343 17 16 0 1.343040 -1.631898 0.122068 18 6 0 -4.561019 1.296168 -0.076086 19 6 0 -5.953033 1.001575 -0.047448 20 6 0 -6.211713 -0.337162 0.056212 21 16 0 -4.748823 -1.268743 0.121599 22 1 0 -4.164367 2.302907 -0.155273 23 1 0 -6.728685 1.757590 -0.102162 24 1 0 -1.914228 -2.034411 0.162681 25 1 0 7.093703 -1.345330 -0.530434 26 1 0 -7.169766 -0.837310 0.098784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368379 0.000000 3 S 1.734084 2.574954 0.000000 4 C 2.506066 2.343819 1.756342 0.000000 5 C 2.326871 1.423169 2.579932 1.379243 0.000000 6 H 2.163842 1.084658 3.622613 3.365642 2.216924 7 C 3.928042 3.747347 2.809705 1.449921 2.540005 8 C 4.993207 4.537176 4.075773 2.533428 3.170463 9 C 6.217127 5.880647 5.068484 3.722463 4.525659 10 S 7.889705 7.448305 6.790991 5.404233 6.057820 11 C 8.539425 8.328585 7.189810 6.080894 6.995459 12 C 7.699857 7.660498 6.233559 5.342092 6.418881 13 C 9.984185 9.769444 8.612911 7.527948 8.426181 14 C 6.318764 6.246423 4.915208 3.930260 5.009566 15 H 5.086764 4.396455 4.494479 2.852814 3.039269 16 H 3.350071 2.218623 3.627888 2.165470 1.084444 17 S 4.913914 5.092811 3.397505 2.812128 4.085562 18 C 10.942988 10.609808 9.665281 8.456512 9.228386 19 C 12.264451 11.978009 10.928150 9.788796 10.604604 20 C 12.398306 12.242712 10.954579 9.974157 10.912074 21 S 10.937754 10.886451 9.435204 8.577653 9.609585 22 H 10.800451 10.353653 9.642650 8.313615 8.955052 23 H 13.158196 12.811285 11.869250 10.672008 11.422570 24 H 8.188967 8.289979 6.630290 5.966281 7.130020 25 H 1.081649 2.209766 2.459096 3.559613 3.375043 26 H 13.347540 13.236160 11.866075 10.950024 11.920710 6 7 8 9 10 6 H 0.000000 7 C 4.712876 0.000000 8 C 5.355879 1.379593 0.000000 9 C 6.733299 2.318494 1.416821 0.000000 10 S 8.218654 4.042942 2.922154 1.745218 0.000000 11 C 9.211559 4.631204 3.930741 2.514052 1.775061 12 C 8.615763 3.927924 3.638403 2.362279 2.617909 13 C 10.640120 6.078289 5.335272 3.924607 2.793455 14 C 7.203729 2.511078 2.362673 1.392501 2.588646 15 H 5.055991 2.167629 1.083512 2.224366 3.289279 16 H 2.629622 2.860405 3.040645 4.392859 5.734211 17 S 6.123756 1.772845 2.618216 2.587607 4.188716 18 C 11.414795 7.024780 6.087751 4.743611 3.232351 19 C 12.800846 8.345674 7.471278 6.101618 4.648090 20 C 13.127790 8.526196 7.841188 6.427691 5.235504 21 S 11.819216 7.149825 6.658734 5.253988 4.444918 22 H 11.092363 6.928296 5.836625 4.610024 2.915960 23 H 13.596825 9.241153 8.284110 6.955891 5.390823 24 H 9.282347 4.629371 4.569665 3.387470 3.665355 25 H 2.638382 4.954108 6.053334 7.252558 8.935951 26 H 14.136659 9.507262 8.876198 7.459968 6.311947 11 12 13 14 15 11 C 0.000000 12 C 1.379656 0.000000 13 C 1.447108 2.547100 0.000000 14 C 2.320876 1.416912 3.728875 0.000000 15 H 4.636967 4.572186 5.959767 3.389123 0.000000 16 H 6.863111 6.473005 8.249101 5.113536 2.639726 17 S 4.044115 2.921703 5.412921 1.744081 3.663094 18 C 2.551052 3.835111 1.379583 4.860449 6.520331 19 C 3.752457 4.881865 2.345983 6.064705 7.937013 20 C 3.923559 4.746929 2.508754 6.087523 8.459692 21 S 2.794313 3.242293 1.758008 4.647503 7.423671 22 H 2.886840 4.263440 2.169483 5.034808 6.096792 23 H 4.720445 5.914200 3.367123 7.041288 8.654999 24 H 2.171340 1.084120 2.883673 2.220554 5.558427 25 H 9.530596 8.637123 10.970227 7.281026 6.149822 26 H 4.946898 5.657446 3.561875 7.035483 9.521203 16 17 18 19 20 16 H 0.000000 17 S 4.513908 0.000000 18 C 8.926643 6.593235 0.000000 19 C 10.323238 7.758646 1.423133 0.000000 20 C 10.741962 7.665180 2.325954 1.367434 0.000000 21 S 9.554905 6.102678 2.579364 2.575469 1.735560 22 H 8.555271 6.774300 1.084954 2.214592 3.347583 23 H 11.078069 8.757377 2.216386 1.084523 2.163406 24 H 7.283909 3.282295 4.260900 5.057005 4.621728 25 H 4.356575 5.794653 11.958950 13.264937 13.356447 26 H 11.775636 8.549841 3.374592 2.209824 1.081585 21 22 23 24 25 21 S 0.000000 22 H 3.629728 0.000000 23 H 3.623343 2.622197 0.000000 24 H 2.936471 4.896584 6.134199 0.000000 25 H 11.860710 11.840377 14.172860 9.060799 0.000000 26 H 2.459191 4.354070 2.639779 5.390530 14.286377 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208308 -0.255986 -0.149796 2 6 0 5.956154 0.989261 0.358376 3 16 0 4.742051 -1.114742 -0.495741 4 6 0 3.758959 0.223800 0.075725 5 6 0 4.565795 1.261904 0.492459 6 1 0 6.736390 1.686750 0.643373 7 6 0 2.309865 0.180998 0.051952 8 6 0 1.448020 1.249775 -0.083014 9 6 0 0.090656 0.846100 -0.038413 10 16 0 -1.442604 1.670362 -0.162888 11 6 0 -2.320815 0.136242 -0.001440 12 6 0 -1.456617 -0.930331 0.136527 13 6 0 -3.767706 0.128176 -0.025185 14 6 0 -0.099149 -0.524759 0.115790 15 1 0 1.791483 2.265751 -0.237365 16 1 0 4.167234 2.179931 0.910064 17 16 0 1.433188 -1.348524 0.238976 18 6 0 -4.638878 1.188774 -0.164617 19 6 0 -6.009921 0.807796 -0.144452 20 6 0 -6.185730 -0.539496 0.009731 21 16 0 -4.668545 -1.373030 0.134382 22 1 0 -4.304954 2.214724 -0.278831 23 1 0 -6.830481 1.510295 -0.241221 24 1 0 -1.792574 -1.955023 0.248129 25 1 0 7.164862 -0.723653 -0.340205 26 1 0 -7.111059 -1.097358 0.058538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831853 0.1095466 0.1016860 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8703950786 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000005 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2131.03069381 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015656 -0.000009344 0.000004955 2 6 -0.000014072 0.000007690 -0.000019971 3 16 -0.000018844 0.000029575 0.000010536 4 6 -0.000003003 -0.000029873 -0.000025932 5 6 0.000019045 0.000000497 0.000032236 6 1 0.000002322 -0.000003485 -0.000003733 7 6 -0.000007220 -0.000045701 0.000006060 8 6 -0.000036646 0.000019803 -0.000009723 9 6 0.000029750 -0.000015595 0.000001667 10 16 0.000023115 0.000010332 0.000029287 11 6 -0.000077166 0.000028049 0.000001963 12 6 0.000040753 0.000021381 -0.000019524 13 6 0.000079824 -0.000029684 0.000008822 14 6 -0.000030740 -0.000015150 0.000005077 15 1 0.000005683 -0.000005835 0.000004259 16 1 -0.000003424 -0.000011021 0.000006847 17 16 0.000021061 0.000040585 -0.000010937 18 6 -0.000019712 -0.000007286 0.000003406 19 6 0.000005218 0.000002036 -0.000013326 20 6 -0.000001911 0.000039145 0.000001682 21 16 -0.000034888 -0.000022476 -0.000002253 22 1 -0.000023099 0.000011450 -0.000007403 23 1 0.000002173 0.000000784 0.000002191 24 1 0.000022756 -0.000010566 -0.000010191 25 1 -0.000001479 -0.000004509 0.000002756 26 1 0.000004845 -0.000000802 0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079824 RMS 0.000021984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044266 RMS 0.000013036 Search for a local minimum. Step number 16 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.65D-06 DEPred=-1.11D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 2.5491D-01 4.0624D-02 Trust test= 1.48D+00 RLast= 1.35D-02 DXMaxT set to 1.52D-01 ITU= 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00318 0.01510 0.01586 0.01677 Eigenvalues --- 0.01711 0.01719 0.01785 0.01823 0.01901 Eigenvalues --- 0.01980 0.02008 0.02034 0.02076 0.02106 Eigenvalues --- 0.02158 0.02225 0.02260 0.02384 0.03454 Eigenvalues --- 0.03865 0.04197 0.04740 0.15788 0.15989 Eigenvalues --- 0.15990 0.15999 0.16001 0.16016 0.16051 Eigenvalues --- 0.16651 0.19160 0.22146 0.22273 0.23708 Eigenvalues --- 0.23772 0.23959 0.24443 0.24981 0.25019 Eigenvalues --- 0.25072 0.25243 0.26651 0.28040 0.28686 Eigenvalues --- 0.29557 0.30298 0.30345 0.31013 0.31164 Eigenvalues --- 0.35404 0.35416 0.35454 0.35457 0.35504 Eigenvalues --- 0.35536 0.35804 0.35807 0.38369 0.39368 Eigenvalues --- 0.40662 0.40959 0.41266 0.41913 0.42798 Eigenvalues --- 0.44246 0.46466 0.46826 0.47777 0.49978 Eigenvalues --- 0.50190 4.18237 Eigenvalue 1 is 3.13D-10 Eigenvector: D44 D43 D46 D45 D19 1 0.49559 0.49558 0.48904 0.48904 -0.05969 D17 D42 D49 D40 R11 1 -0.05483 0.04807 -0.04668 0.04196 0.03882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.17906074D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.16990 0.18155 -3.62423 0.63857 0.63422 Iteration 1 RMS(Cart)= 0.00372782 RMS(Int)= 0.00000784 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58586 0.00000 0.00013 -0.00012 0.00000 2.58587 R2 3.27694 0.00000 0.00029 -0.00031 -0.00003 3.27692 R3 2.04402 0.00000 -0.00007 0.00007 0.00000 2.04402 R4 2.68940 0.00000 -0.00036 0.00035 -0.00001 2.68939 R5 2.04971 0.00000 0.00003 -0.00003 0.00000 2.04971 R6 3.31901 -0.00003 -0.00124 0.00134 0.00010 3.31911 R7 2.60639 0.00001 0.00042 -0.00043 -0.00002 2.60637 R8 2.73995 0.00000 0.00017 -0.00022 -0.00005 2.73991 R9 2.04930 0.00000 -0.00004 0.00004 0.00000 2.04931 R10 2.60705 0.00002 0.00048 -0.00051 -0.00003 2.60702 R11 3.35019 -0.00004 -0.00165 0.00180 0.00015 3.35035 R12 2.67740 -0.00002 -0.00032 0.00033 0.00001 2.67741 R13 2.04754 0.00000 -0.00004 0.00004 0.00000 2.04754 R14 3.29798 0.00001 0.00026 -0.00029 -0.00002 3.29796 R15 2.63145 -0.00001 0.00024 -0.00020 0.00003 2.63148 R16 3.35438 0.00002 0.00019 -0.00024 -0.00005 3.35433 R17 2.60717 0.00003 0.00004 -0.00009 -0.00005 2.60712 R18 2.73464 -0.00001 -0.00014 0.00013 -0.00002 2.73462 R19 2.67757 -0.00003 -0.00026 0.00030 0.00004 2.67761 R20 2.04869 0.00000 0.00000 0.00000 0.00001 2.04870 R21 2.60703 0.00004 0.00002 -0.00007 -0.00005 2.60698 R22 3.32215 0.00003 0.00012 -0.00018 -0.00006 3.32210 R23 3.29584 0.00000 0.00012 -0.00012 0.00000 3.29583 R24 2.68933 -0.00002 -0.00002 0.00003 0.00001 2.68934 R25 2.05027 0.00000 0.00000 0.00001 0.00000 2.05027 R26 2.58408 -0.00003 0.00000 0.00004 0.00004 2.58412 R27 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R28 3.27973 0.00001 0.00004 -0.00007 -0.00003 3.27971 R29 2.04390 0.00000 0.00000 0.00001 0.00001 2.04391 A1 1.94866 -0.00001 -0.00028 0.00032 0.00004 1.94870 A2 2.24183 0.00001 0.00036 -0.00038 -0.00003 2.24180 A3 2.09269 0.00000 -0.00008 0.00007 -0.00001 2.09268 A4 1.97072 0.00000 0.00014 -0.00016 -0.00001 1.97071 A5 2.15341 0.00000 -0.00053 0.00057 0.00005 2.15346 A6 2.15893 0.00000 0.00038 -0.00043 -0.00004 2.15889 A7 1.60176 0.00001 0.00011 -0.00015 -0.00004 1.60172 A8 1.92249 0.00000 0.00029 -0.00028 0.00001 1.92250 A9 2.13127 -0.00001 0.00007 -0.00004 0.00003 2.13130 A10 2.22916 0.00001 -0.00034 0.00031 -0.00003 2.22913 A11 1.98105 0.00000 -0.00027 0.00027 0.00000 1.98105 A12 2.16218 0.00001 0.00050 -0.00057 -0.00007 2.16211 A13 2.13947 0.00000 -0.00023 0.00029 0.00007 2.13954 A14 2.21816 0.00001 -0.00024 0.00017 -0.00007 2.21810 A15 2.11526 -0.00001 -0.00012 0.00018 0.00007 2.11533 A16 1.94956 0.00000 0.00038 -0.00039 -0.00001 1.94956 A17 1.95486 0.00000 -0.00030 0.00032 0.00001 1.95487 A18 2.14400 0.00000 -0.00035 0.00042 0.00007 2.14407 A19 2.18380 0.00001 0.00067 -0.00076 -0.00008 2.18372 A20 2.35304 0.00000 0.00030 -0.00034 -0.00004 2.35300 A21 1.99825 0.00000 0.00001 -0.00001 0.00000 1.99825 A22 1.93168 0.00000 -0.00030 0.00034 0.00004 1.93173 A23 1.59078 0.00001 0.00008 -0.00014 -0.00006 1.59072 A24 1.94693 -0.00004 -0.00006 0.00018 0.00012 1.94705 A25 2.09209 0.00002 -0.00016 0.00010 -0.00005 2.09204 A26 2.24417 0.00001 0.00021 -0.00028 -0.00007 2.24410 A27 1.95774 0.00002 0.00000 -0.00008 -0.00007 1.95767 A28 2.14943 0.00002 0.00003 -0.00010 -0.00006 2.14937 A29 2.17601 -0.00004 -0.00007 0.00019 0.00014 2.17615 A30 2.25075 -0.00001 0.00010 -0.00010 0.00000 2.25075 A31 2.11252 0.00004 -0.00006 -0.00005 -0.00011 2.11241 A32 1.91992 -0.00003 -0.00004 0.00015 0.00010 1.92002 A33 1.99763 0.00001 0.00027 -0.00029 -0.00002 1.99761 A34 1.93162 0.00000 -0.00023 0.00025 0.00002 1.93164 A35 2.35393 0.00000 -0.00005 0.00004 0.00000 2.35393 A36 1.59032 0.00001 0.00015 -0.00018 -0.00003 1.59029 A37 1.98354 0.00002 0.00002 -0.00011 -0.00008 1.98346 A38 2.14511 0.00002 -0.00002 -0.00004 -0.00005 2.14506 A39 2.15454 -0.00004 -0.00003 0.00014 0.00013 2.15466 A40 1.97058 0.00000 0.00003 -0.00002 0.00001 1.97059 A41 2.15825 0.00000 -0.00002 0.00000 -0.00002 2.15824 A42 2.15435 0.00000 -0.00002 0.00002 0.00001 2.15436 A43 1.94862 0.00001 -0.00002 0.00003 0.00001 1.94863 A44 2.24371 0.00000 0.00006 -0.00008 -0.00002 2.24369 A45 2.09085 -0.00001 -0.00004 0.00005 0.00001 2.09086 A46 1.60212 0.00000 0.00000 -0.00005 -0.00004 1.60207 D1 0.01353 0.00001 -0.00015 0.00047 0.00032 0.01385 D2 3.13864 0.00000 0.00051 -0.00056 -0.00004 3.13860 D3 -3.12499 0.00001 0.00019 -0.00002 0.00016 -3.12483 D4 0.00011 0.00000 0.00085 -0.00105 -0.00019 -0.00008 D5 -0.01227 0.00000 0.00009 -0.00020 -0.00011 -0.01238 D6 3.12655 0.00000 -0.00021 0.00024 0.00003 3.12657 D7 -0.00768 -0.00001 0.00015 -0.00057 -0.00042 -0.00810 D8 3.10109 -0.00001 0.00046 -0.00088 -0.00041 3.10068 D9 -3.13272 -0.00001 -0.00053 0.00045 -0.00007 -3.13279 D10 -0.02396 0.00000 -0.00021 0.00015 -0.00005 -0.02401 D11 0.00782 0.00000 -0.00001 -0.00012 -0.00013 0.00770 D12 3.12650 0.00000 0.00054 -0.00071 -0.00017 3.12633 D13 -0.00169 0.00001 -0.00008 0.00040 0.00033 -0.00136 D14 -3.11094 0.00000 -0.00041 0.00072 0.00032 -3.11062 D15 -3.11874 0.00001 -0.00066 0.00104 0.00038 -3.11837 D16 0.05519 0.00000 -0.00100 0.00136 0.00037 0.05556 D17 -2.62559 0.00000 -0.00421 0.00492 0.00072 -2.62488 D18 0.53918 0.00000 -0.00566 0.00671 0.00105 0.54024 D19 0.48880 0.00000 -0.00355 0.00421 0.00066 0.48946 D20 -2.62961 0.00000 -0.00500 0.00600 0.00100 -2.62861 D21 -3.12138 0.00000 -0.00122 0.00184 0.00062 -3.12075 D22 0.05343 0.00000 -0.00201 0.00255 0.00053 0.05396 D23 -0.00113 0.00000 0.00011 0.00020 0.00031 -0.00081 D24 -3.10951 0.00000 -0.00068 0.00091 0.00022 -3.10928 D25 3.13116 0.00000 0.00098 -0.00154 -0.00057 3.13059 D26 0.00947 0.00000 -0.00027 -0.00001 -0.00028 0.00919 D27 -3.12788 0.00000 -0.00049 0.00006 -0.00042 -3.12831 D28 -0.01097 0.00000 0.00017 -0.00036 -0.00019 -0.01116 D29 -0.02041 0.00000 0.00031 -0.00063 -0.00033 -0.02074 D30 3.09651 0.00000 0.00096 -0.00105 -0.00009 3.09641 D31 3.11855 -0.00001 0.00119 -0.00162 -0.00043 3.11812 D32 0.00096 -0.00001 0.00055 -0.00121 -0.00066 0.00030 D33 -3.12304 0.00001 -0.00126 0.00157 0.00032 -3.12273 D34 0.01797 0.00000 -0.00036 0.00035 -0.00002 0.01795 D35 -0.00016 0.00001 -0.00075 0.00125 0.00049 0.00034 D36 3.14085 0.00000 0.00014 0.00002 0.00015 3.14101 D37 -0.00157 0.00001 -0.00022 0.00092 0.00069 -0.00088 D38 3.13958 0.00001 0.00025 -0.00002 0.00022 3.13980 D39 0.00175 -0.00001 -0.00016 -0.00038 -0.00054 0.00122 D40 -3.14093 0.00000 -0.00107 0.00135 0.00027 -3.14065 D41 -3.13935 -0.00001 -0.00068 0.00066 -0.00002 -3.13936 D42 0.00116 0.00000 -0.00160 0.00239 0.00079 0.00195 D43 0.00241 0.00002 -0.01316 0.02096 0.00780 0.01021 D44 -3.14008 0.00002 -0.01283 0.02072 0.00789 -3.13219 D45 -3.13971 0.00003 -0.01260 0.01984 0.00724 -3.13246 D46 0.00098 0.00002 -0.01227 0.01960 0.00733 0.00832 D47 -0.00106 0.00000 0.00060 -0.00056 0.00003 -0.00102 D48 3.14131 0.00001 -0.00058 0.00106 0.00048 -3.14140 D49 -3.14154 -0.00001 0.00153 -0.00232 -0.00079 3.14086 D50 0.00083 0.00000 0.00035 -0.00070 -0.00035 0.00048 D51 3.14069 0.00000 -0.00033 0.00061 0.00028 3.14097 D52 -0.00063 0.00000 -0.00094 0.00156 0.00061 -0.00002 D53 -0.00008 0.00000 -0.00062 0.00082 0.00020 0.00012 D54 -3.14140 0.00001 -0.00124 0.00177 0.00053 -3.14087 D55 -3.14066 0.00000 0.00070 -0.00132 -0.00062 -3.14128 D56 0.00019 0.00000 0.00097 -0.00152 -0.00054 -0.00036 D57 -0.01530 0.00000 0.00035 -0.00019 0.00017 -0.01513 D58 3.12554 -0.00001 0.00150 -0.00176 -0.00027 3.12528 D59 -0.00012 0.00000 -0.00021 0.00059 0.00039 0.00027 D60 -3.14149 0.00000 0.00007 -0.00007 0.00000 -3.14149 D61 3.14120 0.00000 0.00042 -0.00036 0.00005 3.14126 D62 -0.00017 -0.00001 0.00069 -0.00102 -0.00033 -0.00050 D63 0.00026 -0.00001 0.00095 -0.00175 -0.00080 -0.00054 D64 3.14149 0.00000 -0.00002 -0.00019 -0.00020 3.14129 D65 -3.14155 -0.00001 0.00068 -0.00109 -0.00042 3.14122 D66 -0.00032 0.00000 -0.00029 0.00047 0.00018 -0.00014 D67 -0.00026 0.00001 -0.00111 0.00188 0.00077 0.00051 D68 -3.14152 0.00000 -0.00023 0.00047 0.00024 -3.14129 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.021157 0.001800 NO RMS Displacement 0.003728 0.001200 NO Predicted change in Energy=-1.128758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171710 -0.825450 -0.307165 2 6 0 6.006330 0.409962 0.257527 3 16 0 4.649188 -1.574909 -0.663870 4 6 0 3.761212 -0.203467 -0.019222 5 6 0 4.638125 0.762922 0.427320 6 1 0 6.833194 1.044216 0.558363 7 6 0 2.312152 -0.154236 -0.019929 8 6 0 1.518016 0.971329 -0.095317 9 6 0 0.138563 0.652223 -0.043569 10 16 0 -1.340873 1.575848 -0.106262 11 6 0 -2.312217 0.094395 0.005678 12 6 0 -1.515679 -1.029318 0.084235 13 6 0 -3.756882 0.178303 0.006696 14 6 0 -0.135623 -0.709339 0.056812 15 1 0 1.922898 1.969390 -0.213406 16 1 0 4.304677 1.684985 0.890609 17 16 0 1.342931 -1.632314 0.118502 18 6 0 -4.560898 1.295892 -0.081192 19 6 0 -5.952895 1.001449 -0.050021 20 6 0 -6.211509 -0.336678 0.061653 21 16 0 -4.748599 -1.267962 0.130387 22 1 0 -4.164184 2.302111 -0.166469 23 1 0 -6.728580 1.757160 -0.108384 24 1 0 -1.914511 -2.034691 0.158269 25 1 0 7.093878 -1.343361 -0.533749 26 1 0 -7.169544 -0.836542 0.107884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368382 0.000000 3 S 1.734071 2.574979 0.000000 4 C 2.506047 2.343809 1.756395 0.000000 5 C 2.326859 1.423164 2.579975 1.379234 0.000000 6 H 2.163873 1.084659 3.622644 3.365619 2.216895 7 C 3.928005 3.747300 2.809752 1.449897 2.539954 8 C 4.993011 4.537025 4.075637 2.533351 3.170436 9 C 6.217062 5.880480 5.068592 3.722417 4.525489 10 S 7.889582 7.448022 6.791099 5.404148 6.057556 11 C 8.539380 8.328340 7.189995 6.080780 6.995139 12 C 7.700046 7.660430 6.234013 5.342126 6.418656 13 C 9.984135 9.769181 8.613095 7.527825 8.425844 14 C 6.318893 6.246336 4.915589 3.930269 5.009342 15 H 5.086484 4.396363 4.494177 2.852790 3.039499 16 H 3.350038 2.218581 3.627947 2.165501 1.084446 17 S 4.914196 5.092888 3.398049 2.812233 4.085441 18 C 10.942578 10.609708 9.664714 8.456325 9.228471 19 C 12.264164 11.977793 10.927882 9.788598 10.604455 20 C 12.398347 12.242199 10.955105 9.973938 10.911342 21 S 10.938026 10.885776 9.436284 8.577437 9.608500 22 H 10.799635 10.353712 9.641276 8.313333 8.955575 23 H 13.157768 12.811197 11.868649 10.671820 11.422673 24 H 8.189375 8.290109 6.630947 5.966466 7.129942 25 H 1.081650 2.209755 2.459077 3.559601 3.375026 26 H 13.347713 13.235552 11.866896 10.949811 11.919789 6 7 8 9 10 6 H 0.000000 7 C 4.712805 0.000000 8 C 5.355719 1.379576 0.000000 9 C 6.733058 2.318496 1.416827 0.000000 10 S 8.218256 4.042924 2.922124 1.745206 0.000000 11 C 9.211198 4.631119 3.930636 2.513945 1.775033 12 C 8.615569 3.927965 3.638424 2.362293 2.617964 13 C 10.639730 6.078195 5.335151 3.924489 2.793383 14 C 7.203536 2.511102 2.362691 1.392517 2.588687 15 H 5.055945 2.167657 1.083513 2.224326 3.289158 16 H 2.629519 2.860414 3.040861 4.392698 5.733925 17 S 6.123747 1.772926 2.618269 2.587640 4.188751 18 C 11.414802 7.024631 6.087589 4.743486 3.232269 19 C 12.800627 8.345509 7.471109 6.101464 4.647994 20 C 13.126990 8.526003 7.840987 6.427473 5.235365 21 S 11.818091 7.149629 6.658516 5.253735 4.444756 22 H 11.092790 6.928061 5.836389 4.609866 2.915847 23 H 13.596858 9.241000 8.283963 6.955770 5.390757 24 H 9.282354 4.629529 4.569760 3.387530 3.665383 25 H 2.638406 4.954083 6.053119 7.252520 8.935858 26 H 14.135659 9.507073 8.876001 7.459744 6.311805 11 12 13 14 15 11 C 0.000000 12 C 1.379629 0.000000 13 C 1.447099 2.547028 0.000000 14 C 2.320811 1.416931 3.728797 0.000000 15 H 4.636788 4.572161 5.959558 3.389117 0.000000 16 H 6.862680 6.472575 8.248643 5.113147 2.640569 17 S 4.044053 2.921717 5.412849 1.744080 3.663168 18 C 2.551020 3.835013 1.379555 4.860355 6.520022 19 C 3.752384 4.881693 2.345903 6.064558 7.936733 20 C 3.923446 4.746691 2.508669 6.087305 8.459443 21 S 2.794195 3.242045 1.757979 4.647260 7.423444 22 H 2.886767 4.263314 2.169433 5.034678 6.096349 23 H 4.720387 5.914042 3.367049 7.041163 8.654718 24 H 2.171281 1.084123 2.883513 2.220652 5.558463 25 H 9.530622 8.637419 10.970257 7.281239 6.149469 26 H 4.946788 5.657200 3.561799 7.035256 9.520976 16 17 18 19 20 16 H 0.000000 17 S 4.513597 0.000000 18 C 8.927161 6.593138 0.000000 19 C 10.323265 7.758492 1.423139 0.000000 20 C 10.740784 7.664950 2.325985 1.367456 0.000000 21 S 9.552992 6.102429 2.579409 2.575481 1.735545 22 H 8.556860 6.774159 1.084956 2.214672 3.347654 23 H 11.078626 8.757243 2.216383 1.084524 2.163431 24 H 7.283585 3.282441 4.260691 5.056686 4.621338 25 H 4.356525 5.795025 11.958439 13.264631 13.356692 26 H 11.774061 8.549597 3.374620 2.209837 1.081588 21 22 23 24 25 21 S 0.000000 22 H 3.629750 0.000000 23 H 3.623355 2.622303 0.000000 24 H 2.936104 4.896359 6.133881 0.000000 25 H 11.861325 11.839270 14.172315 9.061341 0.000000 26 H 2.459187 4.354148 2.639794 5.390127 14.286839 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208369 -0.255190 -0.149545 2 6 0 5.955793 0.988734 0.361657 3 16 0 4.742450 -1.113371 -0.498269 4 6 0 3.758864 0.223523 0.076356 5 6 0 4.565340 1.260627 0.496233 6 1 0 6.735756 1.685659 0.648777 7 6 0 2.309811 0.180622 0.051778 8 6 0 1.448005 1.249622 -0.081490 9 6 0 0.090619 0.845925 -0.037569 10 16 0 -1.442569 1.670565 -0.160245 11 6 0 -2.320775 0.136085 -0.002557 12 6 0 -1.456744 -0.930790 0.133839 13 6 0 -3.767650 0.128111 -0.026761 14 6 0 -0.099241 -0.525215 0.114192 15 1 0 1.791424 2.265874 -0.234125 16 1 0 4.166522 2.177379 0.916391 17 16 0 1.433044 -1.349304 0.235828 18 6 0 -4.638594 1.188033 -0.172342 19 6 0 -6.009684 0.807313 -0.150174 20 6 0 -6.185675 -0.539021 0.012147 21 16 0 -4.668604 -1.372106 0.140922 22 1 0 -4.304417 2.213207 -0.292651 23 1 0 -6.830149 1.509348 -0.251049 24 1 0 -1.792890 -1.955703 0.242850 25 1 0 7.165097 -0.722140 -0.340848 26 1 0 -7.111091 -1.096441 0.064298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831963 0.1095437 0.1016918 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8734632465 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 0.000003 -0.000002 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03069445 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030588 0.000000847 -0.000011030 2 6 -0.000011572 -0.000015480 0.000013832 3 16 -0.000032577 0.000049090 0.000017527 4 6 0.000008403 -0.000051872 -0.000034511 5 6 0.000023090 0.000014332 0.000011511 6 1 0.000005584 -0.000007278 -0.000006196 7 6 -0.000025396 -0.000065045 0.000013364 8 6 -0.000054894 0.000024078 0.000004354 9 6 0.000042300 -0.000029608 0.000006900 10 16 0.000030402 -0.000002308 0.000008168 11 6 -0.000108922 0.000046850 0.000024168 12 6 0.000065262 0.000027053 -0.000053713 13 6 0.000112906 -0.000051472 -0.000021427 14 6 -0.000035951 -0.000012679 0.000001958 15 1 0.000015884 -0.000009780 0.000011776 16 1 -0.000013145 -0.000009961 -0.000005413 17 16 0.000039427 0.000068511 -0.000001160 18 6 -0.000035529 -0.000013192 -0.000004200 19 6 -0.000002943 0.000000516 0.000055852 20 6 -0.000010814 0.000054936 -0.000081042 21 16 -0.000047826 -0.000011920 0.000079996 22 1 -0.000034153 0.000011178 -0.000013320 23 1 0.000000233 -0.000001436 0.000008426 24 1 0.000034399 -0.000011006 -0.000010109 25 1 -0.000001096 -0.000004238 0.000001922 26 1 0.000006340 -0.000000118 -0.000017633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112906 RMS 0.000035088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073945 RMS 0.000021981 Search for a local minimum. Step number 17 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -6.35D-07 DEPred=-1.13D-06 R= 5.63D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 2.5491D-01 4.6670D-02 Trust test= 5.63D-01 RLast= 1.56D-02 DXMaxT set to 1.52D-01 ITU= 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00053 0.01551 0.01634 0.01683 Eigenvalues --- 0.01710 0.01718 0.01770 0.01831 0.01963 Eigenvalues --- 0.01999 0.02038 0.02043 0.02093 0.02115 Eigenvalues --- 0.02174 0.02244 0.02260 0.02685 0.03456 Eigenvalues --- 0.03859 0.04258 0.07294 0.15184 0.15911 Eigenvalues --- 0.15990 0.15999 0.16001 0.16012 0.16051 Eigenvalues --- 0.16620 0.17723 0.21167 0.22209 0.22599 Eigenvalues --- 0.23746 0.23803 0.24423 0.24907 0.25008 Eigenvalues --- 0.25032 0.25194 0.26430 0.27840 0.28737 Eigenvalues --- 0.29113 0.30278 0.30348 0.31013 0.31162 Eigenvalues --- 0.34798 0.35414 0.35444 0.35457 0.35461 Eigenvalues --- 0.35528 0.35693 0.35808 0.35901 0.39077 Eigenvalues --- 0.39446 0.40860 0.41231 0.41853 0.42100 Eigenvalues --- 0.43932 0.45552 0.46863 0.47566 0.49906 Eigenvalues --- 0.50099 0.56764 Eigenvalue 1 is 8.12D-09 Eigenvector: D44 D43 D46 D45 D19 1 0.51020 0.50238 0.47941 0.47159 -0.05689 D17 D49 D42 D37 D20 1 -0.05630 -0.05240 0.05040 0.04010 -0.03996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.01592442D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.44306 3.97441 -0.15932 -0.72265 -2.53550 Iteration 1 RMS(Cart)= 0.01155288 RMS(Int)= 0.00006466 Iteration 2 RMS(Cart)= 0.00008591 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58587 0.00000 0.00011 -0.00020 -0.00008 2.58578 R2 3.27692 0.00001 0.00030 -0.00064 -0.00034 3.27657 R3 2.04402 0.00000 -0.00005 0.00012 0.00007 2.04409 R4 2.68939 0.00001 -0.00022 0.00054 0.00032 2.68971 R5 2.04971 0.00000 0.00001 -0.00003 -0.00002 2.04969 R6 3.31911 -0.00005 -0.00170 0.00340 0.00170 3.32081 R7 2.60637 0.00001 0.00050 -0.00113 -0.00062 2.60575 R8 2.73991 0.00001 -0.00007 0.00006 -0.00001 2.73990 R9 2.04931 -0.00001 -0.00005 0.00011 0.00007 2.04937 R10 2.60702 0.00002 0.00060 -0.00137 -0.00076 2.60626 R11 3.35035 -0.00007 -0.00217 0.00437 0.00220 3.35255 R12 2.67741 -0.00001 -0.00020 0.00057 0.00037 2.67779 R13 2.04754 0.00000 -0.00003 0.00008 0.00005 2.04759 R14 3.29796 0.00001 0.00027 -0.00053 -0.00027 3.29770 R15 2.63148 -0.00003 0.00014 -0.00035 -0.00021 2.63127 R16 3.35433 0.00003 0.00005 -0.00042 -0.00037 3.35396 R17 2.60712 0.00006 0.00008 -0.00017 -0.00009 2.60703 R18 2.73462 0.00001 0.00017 0.00014 0.00031 2.73493 R19 2.67761 -0.00004 -0.00011 0.00046 0.00035 2.67796 R20 2.04870 0.00000 -0.00004 0.00003 -0.00001 2.04868 R21 2.60698 0.00007 0.00006 -0.00012 -0.00006 2.60692 R22 3.32210 0.00004 -0.00006 -0.00018 -0.00024 3.32186 R23 3.29583 0.00000 0.00015 -0.00028 -0.00013 3.29570 R24 2.68934 -0.00001 0.00007 -0.00001 0.00006 2.68940 R25 2.05027 0.00000 -0.00003 0.00002 -0.00001 2.05026 R26 2.58412 -0.00005 -0.00005 0.00006 0.00001 2.58412 R27 2.04945 0.00000 0.00001 0.00000 0.00000 2.04946 R28 3.27971 0.00002 0.00008 -0.00013 -0.00005 3.27965 R29 2.04391 -0.00001 -0.00001 0.00001 -0.00001 2.04390 A1 1.94870 -0.00002 -0.00033 0.00072 0.00039 1.94909 A2 2.24180 0.00001 0.00035 -0.00081 -0.00046 2.24134 A3 2.09268 0.00001 -0.00002 0.00009 0.00007 2.09275 A4 1.97071 0.00000 0.00009 -0.00020 -0.00011 1.97060 A5 2.15346 -0.00001 -0.00058 0.00118 0.00060 2.15406 A6 2.15889 0.00001 0.00052 -0.00103 -0.00051 2.15837 A7 1.60172 0.00002 0.00023 -0.00054 -0.00032 1.60141 A8 1.92250 -0.00001 0.00032 -0.00049 -0.00017 1.92232 A9 2.13130 -0.00001 -0.00003 0.00026 0.00023 2.13152 A10 2.22913 0.00001 -0.00030 0.00020 -0.00009 2.22904 A11 1.98105 0.00000 -0.00030 0.00050 0.00020 1.98125 A12 2.16211 0.00002 0.00063 -0.00111 -0.00048 2.16163 A13 2.13954 -0.00002 -0.00038 0.00062 0.00024 2.13977 A14 2.21810 0.00002 -0.00014 -0.00010 -0.00024 2.21785 A15 2.11533 -0.00002 -0.00030 0.00091 0.00060 2.11593 A16 1.94956 0.00000 0.00048 -0.00088 -0.00040 1.94915 A17 1.95487 0.00000 -0.00036 0.00070 0.00034 1.95521 A18 2.14407 -0.00002 -0.00044 0.00076 0.00032 2.14440 A19 2.18372 0.00002 0.00079 -0.00152 -0.00073 2.18299 A20 2.35300 0.00001 0.00050 -0.00094 -0.00044 2.35255 A21 1.99825 0.00000 -0.00012 0.00017 0.00006 1.99831 A22 1.93173 -0.00001 -0.00037 0.00074 0.00037 1.93209 A23 1.59072 0.00003 0.00022 -0.00037 -0.00015 1.59057 A24 1.94705 -0.00007 -0.00017 0.00038 0.00021 1.94726 A25 2.09204 0.00004 -0.00014 0.00017 0.00003 2.09206 A26 2.24410 0.00003 0.00031 -0.00055 -0.00024 2.24386 A27 1.95767 0.00004 0.00006 -0.00014 -0.00009 1.95758 A28 2.14937 0.00002 -0.00011 -0.00006 -0.00017 2.14919 A29 2.17615 -0.00006 0.00006 0.00021 0.00026 2.17641 A30 2.25075 0.00000 0.00021 -0.00022 -0.00001 2.25074 A31 2.11241 0.00007 -0.00008 -0.00004 -0.00012 2.11229 A32 1.92002 -0.00006 -0.00013 0.00026 0.00013 1.92015 A33 1.99761 0.00001 0.00027 -0.00061 -0.00034 1.99727 A34 1.93164 -0.00001 -0.00016 0.00039 0.00023 1.93187 A35 2.35393 0.00000 -0.00010 0.00021 0.00011 2.35404 A36 1.59029 0.00001 0.00017 -0.00040 -0.00023 1.59006 A37 1.98346 0.00004 0.00008 -0.00017 -0.00009 1.98337 A38 2.14506 0.00002 -0.00020 0.00007 -0.00013 2.14493 A39 2.15466 -0.00006 0.00012 0.00010 0.00022 2.15488 A40 1.97059 0.00000 0.00001 -0.00005 -0.00004 1.97055 A41 2.15824 0.00000 0.00007 -0.00004 0.00003 2.15826 A42 2.15436 0.00000 -0.00008 0.00009 0.00001 2.15437 A43 1.94863 0.00001 -0.00009 0.00011 0.00003 1.94866 A44 2.24369 0.00000 -0.00007 -0.00010 -0.00017 2.24352 A45 2.09086 -0.00001 0.00015 -0.00001 0.00014 2.09100 A46 1.60207 0.00002 0.00012 -0.00015 -0.00003 1.60204 D1 0.01385 0.00000 -0.00167 0.00189 0.00022 0.01407 D2 3.13860 0.00000 0.00054 -0.00153 -0.00099 3.13761 D3 -3.12483 0.00000 -0.00068 0.00059 -0.00009 -3.12491 D4 -0.00008 0.00001 0.00153 -0.00283 -0.00130 -0.00138 D5 -0.01238 0.00000 0.00040 -0.00069 -0.00029 -0.01267 D6 3.12657 0.00000 -0.00049 0.00048 -0.00001 3.12656 D7 -0.00810 0.00000 0.00248 -0.00248 0.00000 -0.00810 D8 3.10068 0.00000 0.00080 -0.00205 -0.00125 3.09943 D9 -3.13279 0.00000 0.00028 0.00093 0.00121 -3.13158 D10 -0.02401 0.00000 -0.00140 0.00136 -0.00004 -0.02405 D11 0.00770 0.00000 0.00099 -0.00070 0.00028 0.00798 D12 3.12633 0.00000 0.00061 -0.00188 -0.00127 3.12506 D13 -0.00136 0.00000 -0.00211 0.00189 -0.00021 -0.00158 D14 -3.11062 0.00000 -0.00048 0.00151 0.00103 -3.10959 D15 -3.11837 0.00000 -0.00171 0.00316 0.00144 -3.11692 D16 0.05556 0.00000 -0.00008 0.00277 0.00269 0.05825 D17 -2.62488 0.00000 0.00187 0.01106 0.01293 -2.61195 D18 0.54024 -0.00001 -0.00003 0.01543 0.01539 0.55563 D19 0.48946 0.00000 0.00143 0.00965 0.01108 0.50054 D20 -2.62861 -0.00001 -0.00047 0.01402 0.01355 -2.61506 D21 -3.12075 -0.00001 -0.00174 0.00317 0.00143 -3.11932 D22 0.05396 -0.00001 -0.00154 0.00516 0.00362 0.05758 D23 -0.00081 -0.00001 0.00000 -0.00083 -0.00083 -0.00164 D24 -3.10928 0.00000 0.00020 0.00116 0.00136 -3.10793 D25 3.13059 0.00001 0.00143 -0.00265 -0.00123 3.12937 D26 0.00919 0.00001 -0.00019 0.00109 0.00089 0.01009 D27 -3.12831 0.00001 -0.00018 0.00170 0.00152 -3.12679 D28 -0.01116 0.00000 0.00027 0.00002 0.00029 -0.01087 D29 -0.02074 0.00000 -0.00042 -0.00028 -0.00070 -0.02144 D30 3.09641 0.00000 0.00004 -0.00197 -0.00193 3.09449 D31 3.11812 0.00000 0.00145 -0.00210 -0.00065 3.11747 D32 0.00030 0.00000 0.00100 -0.00045 0.00055 0.00085 D33 -3.12273 0.00001 -0.00161 0.00251 0.00090 -3.12183 D34 0.01795 0.00000 -0.00042 0.00081 0.00039 0.01834 D35 0.00034 0.00000 -0.00125 0.00121 -0.00004 0.00029 D36 3.14101 0.00000 -0.00006 -0.00049 -0.00055 3.14046 D37 -0.00088 -0.00001 -0.00054 -0.00040 -0.00094 -0.00182 D38 3.13980 0.00000 0.00040 -0.00151 -0.00110 3.13870 D39 0.00122 0.00001 -0.00006 0.00114 0.00108 0.00230 D40 -3.14065 0.00001 -0.00253 0.00457 0.00204 -3.13862 D41 -3.13936 0.00000 -0.00111 0.00237 0.00126 -3.13811 D42 0.00195 0.00000 -0.00359 0.00580 0.00222 0.00417 D43 0.01021 0.00002 -0.03808 0.05366 0.01558 0.02580 D44 -3.13219 0.00002 -0.03861 0.05347 0.01485 -3.11734 D45 -3.13246 0.00003 -0.03695 0.05234 0.01539 -3.11707 D46 0.00832 0.00004 -0.03748 0.05215 0.01466 0.02298 D47 -0.00102 -0.00001 0.00085 -0.00153 -0.00068 -0.00170 D48 -3.14140 0.00000 -0.00072 0.00070 -0.00002 -3.14141 D49 3.14086 0.00000 0.00337 -0.00503 -0.00166 3.13920 D50 0.00048 0.00000 0.00180 -0.00280 -0.00099 -0.00052 D51 3.14097 -0.00001 -0.00040 0.00099 0.00059 3.14156 D52 -0.00002 0.00000 -0.00308 0.00422 0.00114 0.00112 D53 0.00012 -0.00002 0.00008 0.00117 0.00125 0.00137 D54 -3.14087 0.00000 -0.00260 0.00440 0.00181 -3.13907 D55 -3.14128 0.00003 0.00082 -0.00213 -0.00131 3.14060 D56 -0.00036 0.00003 0.00037 -0.00229 -0.00191 -0.00227 D57 -0.01513 -0.00001 0.00034 -0.00105 -0.00071 -0.01585 D58 3.12528 -0.00001 0.00187 -0.00323 -0.00136 3.12391 D59 0.00027 -0.00002 -0.00066 0.00102 0.00035 0.00062 D60 -3.14149 0.00001 -0.00049 0.00043 -0.00006 -3.14155 D61 3.14126 -0.00003 0.00203 -0.00224 -0.00020 3.14105 D62 -0.00050 -0.00001 0.00221 -0.00282 -0.00061 -0.00111 D63 -0.00054 0.00004 0.00094 -0.00276 -0.00183 -0.00236 D64 3.14129 0.00001 -0.00006 0.00017 0.00011 3.14140 D65 3.14122 0.00002 0.00076 -0.00217 -0.00142 3.13981 D66 -0.00014 -0.00001 -0.00024 0.00075 0.00052 0.00038 D67 0.00051 -0.00004 -0.00075 0.00290 0.00215 0.00266 D68 -3.14129 -0.00002 0.00014 0.00026 0.00041 -3.14088 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.057668 0.001800 NO RMS Displacement 0.011558 0.001200 NO Predicted change in Energy=-9.446637D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.172738 -0.818784 -0.317201 2 6 0 6.005935 0.408418 0.264609 3 16 0 4.651573 -1.565313 -0.684787 4 6 0 3.761435 -0.203543 -0.020467 5 6 0 4.637120 0.757274 0.439300 6 1 0 6.831624 1.039373 0.575410 7 6 0 2.312354 -0.155081 -0.021825 8 6 0 1.518164 0.970068 -0.095455 9 6 0 0.138510 0.651036 -0.043208 10 16 0 -1.340346 1.575321 -0.105930 11 6 0 -2.312100 0.094346 0.005666 12 6 0 -1.516226 -1.029867 0.082944 13 6 0 -3.756893 0.178815 0.007924 14 6 0 -0.135835 -0.710451 0.056220 15 1 0 1.922350 1.968301 -0.214689 16 1 0 4.302969 1.672024 0.916454 17 16 0 1.342326 -1.633986 0.117037 18 6 0 -4.560635 1.295267 -0.095115 19 6 0 -5.952683 1.001803 -0.056426 20 6 0 -6.211406 -0.334362 0.076510 21 16 0 -4.748669 -1.265209 0.153615 22 1 0 -4.163583 2.299799 -0.196985 23 1 0 -6.728280 1.756796 -0.124467 24 1 0 -1.915802 -2.035101 0.154722 25 1 0 7.095795 -1.332008 -0.550888 26 1 0 -7.169553 -0.833016 0.132413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368338 0.000000 3 S 1.733889 2.575124 0.000000 4 C 2.506183 2.343831 1.757295 0.000000 5 C 2.326881 1.423332 2.580347 1.378905 0.000000 6 H 2.164170 1.084649 3.622860 3.365408 2.216744 7 C 3.928144 3.747281 2.810733 1.449892 2.539599 8 C 4.991415 4.537090 4.073539 2.532835 3.171613 9 C 6.216699 5.880501 5.068685 3.722420 4.525659 10 S 7.888144 7.447604 6.789827 5.403688 6.057770 11 C 8.539937 8.327989 7.191935 6.080893 6.994224 12 C 7.702262 7.660586 6.238418 5.342959 6.417517 13 C 9.984913 9.768900 8.615342 7.528098 8.424972 14 C 6.320544 6.246329 4.919263 3.930846 5.008199 15 H 5.083714 4.397571 4.489552 2.852519 3.043725 16 H 3.349935 2.218490 3.628478 2.165371 1.084481 17 S 4.917927 5.093373 3.405694 2.813746 4.083827 18 C 10.941839 10.609822 9.664130 8.456292 9.228962 19 C 12.264110 11.977634 10.928640 9.788680 10.604219 20 C 12.399867 12.241345 10.958975 9.974171 10.909345 21 S 10.940662 10.884615 9.442326 8.577838 9.605471 22 H 10.797201 10.354202 9.637635 8.312869 8.957489 23 H 13.157015 12.811313 11.868084 10.671826 11.423187 24 H 8.193084 8.290765 6.637461 5.967941 7.128753 25 H 1.081685 2.209505 2.458980 3.559878 3.375004 26 H 13.349872 13.234505 11.871946 10.950165 11.917245 6 7 8 9 10 6 H 0.000000 7 C 4.712453 0.000000 8 C 5.356092 1.379173 0.000000 9 C 6.732850 2.318594 1.417024 0.000000 10 S 8.217820 4.042720 2.921904 1.745065 0.000000 11 C 9.210069 4.631258 3.930400 2.513520 1.774838 12 C 8.614574 3.928645 3.638556 2.362097 2.617941 13 C 10.638576 6.078497 5.335072 3.924254 2.793365 14 C 7.202564 2.511604 2.362808 1.392407 2.588802 15 H 5.058472 2.167499 1.083537 2.224113 3.288076 16 H 2.628812 2.860285 3.044970 4.393869 5.735994 17 S 6.122855 1.774091 2.618620 2.587697 4.188806 18 C 11.414844 7.024732 6.087492 4.743384 3.232462 19 C 12.799966 8.345683 7.471017 6.101299 4.648121 20 C 13.124660 8.526213 7.840751 6.427035 5.235208 21 S 11.814914 7.149909 6.658205 5.253118 4.444394 22 H 11.094136 6.927834 5.836159 4.609780 2.916132 23 H 13.596894 9.241151 8.283938 6.955725 5.391021 24 H 9.281532 4.630653 4.570094 3.387434 3.665275 25 H 2.638518 4.954430 6.051193 7.252173 8.934150 26 H 14.132765 9.507363 8.875780 7.459292 6.311620 11 12 13 14 15 11 C 0.000000 12 C 1.379581 0.000000 13 C 1.447261 2.546984 0.000000 14 C 2.320858 1.417117 3.728966 0.000000 15 H 4.635820 4.571805 5.958659 3.388986 0.000000 16 H 6.861322 6.469775 8.247210 5.110691 2.652284 17 S 4.044053 2.921890 5.412964 1.744011 3.663733 18 C 2.551133 3.834890 1.379523 4.860521 6.518924 19 C 3.752490 4.881522 2.345836 6.064670 7.935698 20 C 3.923442 4.746419 2.508524 6.087235 8.458430 21 S 2.794127 3.241769 1.757854 4.647093 7.422514 22 H 2.886707 4.263043 2.169322 5.034727 6.094980 23 H 4.720521 5.913884 3.367001 7.041327 8.653686 24 H 2.171132 1.084116 2.883156 2.220965 5.558336 25 H 9.531670 8.640598 10.971586 7.283638 6.145698 26 H 4.946808 5.656970 3.561678 7.035199 9.520008 16 17 18 19 20 16 H 0.000000 17 S 4.509343 0.000000 18 C 8.929093 6.593215 0.000000 19 C 10.323473 7.758520 1.423171 0.000000 20 C 10.737001 7.664824 2.325982 1.367460 0.000000 21 S 9.546801 6.102257 2.579391 2.575483 1.735518 22 H 8.562497 6.774091 1.084949 2.214821 3.347713 23 H 11.080576 8.757306 2.216428 1.084525 2.163444 24 H 7.279844 3.282942 4.260154 5.056064 4.620698 25 H 4.356280 5.799977 11.957536 13.264764 13.359287 26 H 11.768972 8.549495 3.374583 2.209750 1.081585 21 22 23 24 25 21 S 0.000000 22 H 3.629673 0.000000 23 H 3.623355 2.622553 0.000000 24 H 2.935621 4.895669 6.133219 0.000000 25 H 11.865585 11.835914 14.171366 9.066483 0.000000 26 H 2.459252 4.354181 2.639665 5.389565 14.290418 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.209157 -0.250411 -0.152384 2 6 0 5.954872 0.985298 0.377438 3 16 0 4.744941 -1.105376 -0.514981 4 6 0 3.758886 0.221918 0.080055 5 6 0 4.563842 1.253270 0.515642 6 1 0 6.733411 1.678784 0.676469 7 6 0 2.309898 0.178450 0.052976 8 6 0 1.448343 1.247379 -0.078289 9 6 0 0.090634 0.843892 -0.036084 10 16 0 -1.441750 1.669583 -0.159723 11 6 0 -2.320792 0.135465 -0.005406 12 6 0 -1.457683 -0.932284 0.129495 13 6 0 -3.767823 0.128315 -0.030230 14 6 0 -0.099745 -0.527382 0.112787 15 1 0 1.791405 2.263855 -0.230397 16 1 0 4.164111 2.162755 0.950558 17 16 0 1.431934 -1.352443 0.234482 18 6 0 -4.637811 1.186832 -0.190688 19 6 0 -6.009231 0.807534 -0.163249 20 6 0 -6.186241 -0.536205 0.018352 21 16 0 -4.669801 -1.368906 0.156356 22 1 0 -4.302588 2.209808 -0.325817 23 1 0 -6.829160 1.508719 -0.273932 24 1 0 -1.794811 -1.957281 0.234545 25 1 0 7.166790 -0.712797 -0.350325 26 1 0 -7.112166 -1.091993 0.078261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831167 0.1094956 0.1017031 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.7282225046 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.69D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000579 0.000018 0.000011 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03069217 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164148 0.000044601 -0.000026832 2 6 -0.000119653 -0.000010759 0.000077441 3 16 -0.000305103 0.000257484 0.000159725 4 6 0.000074188 -0.000401087 -0.000262075 5 6 0.000211945 0.000118719 0.000113647 6 1 0.000045303 -0.000028617 -0.000054624 7 6 -0.000178336 -0.000482357 0.000177228 8 6 -0.000295971 0.000216703 -0.000140530 9 6 0.000198350 0.000012987 -0.000049222 10 16 0.000013351 0.000025507 0.000117636 11 6 -0.000256352 0.000017574 -0.000058689 12 6 0.000155217 0.000045757 -0.000021899 13 6 0.000230252 -0.000062213 -0.000205109 14 6 -0.000167020 -0.000037299 0.000024053 15 1 0.000084672 -0.000034700 0.000072341 16 1 -0.000067659 -0.000020415 -0.000057986 17 16 0.000353252 0.000331433 -0.000102150 18 6 -0.000043494 -0.000019758 0.000028463 19 6 0.000016003 0.000017630 0.000162990 20 6 -0.000032282 0.000055126 -0.000289102 21 16 -0.000078415 -0.000014528 0.000315125 22 1 -0.000050692 0.000022585 -0.000004925 23 1 0.000000751 -0.000000534 0.000032501 24 1 0.000056288 -0.000019105 0.000021479 25 1 -0.000017789 -0.000018962 0.000014218 26 1 0.000009046 -0.000015774 -0.000043705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482357 RMS 0.000151125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477067 RMS 0.000078367 Search for a local minimum. Step number 18 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= 2.28D-06 DEPred=-9.45D-07 R=-2.41D+00 Trust test=-2.41D+00 RLast= 4.16D-02 DXMaxT set to 7.58D-02 ITU= -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00363 0.01517 0.01597 0.01675 Eigenvalues --- 0.01711 0.01724 0.01787 0.01823 0.01939 Eigenvalues --- 0.01966 0.02005 0.02033 0.02090 0.02106 Eigenvalues --- 0.02180 0.02237 0.02264 0.02302 0.03462 Eigenvalues --- 0.03817 0.04192 0.04279 0.15640 0.15927 Eigenvalues --- 0.15983 0.15990 0.16001 0.16002 0.16014 Eigenvalues --- 0.16272 0.19149 0.22117 0.22199 0.23626 Eigenvalues --- 0.23733 0.23791 0.24315 0.24937 0.24987 Eigenvalues --- 0.25027 0.25192 0.26782 0.27738 0.28575 Eigenvalues --- 0.29133 0.30283 0.30347 0.31000 0.31160 Eigenvalues --- 0.35198 0.35407 0.35454 0.35458 0.35475 Eigenvalues --- 0.35527 0.35804 0.35809 0.36113 0.38944 Eigenvalues --- 0.39454 0.40875 0.41103 0.41386 0.42094 Eigenvalues --- 0.43083 0.46394 0.46846 0.47632 0.49982 Eigenvalues --- 0.50153 0.50470 Eigenvalue 1 is 5.37D-10 Eigenvector: D44 D43 D46 D45 D19 1 0.50351 0.49512 0.48695 0.47856 -0.07535 D17 D20 D18 D42 D49 1 -0.07099 -0.05398 -0.04962 0.04935 -0.04927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.28797089D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.44493 -2.01336 3.71784 -0.15197 -0.99744 Iteration 1 RMS(Cart)= 0.02226152 RMS(Int)= 0.00024909 Iteration 2 RMS(Cart)= 0.00032697 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58578 -0.00001 0.00021 -0.00013 0.00008 2.58586 R2 3.27657 0.00009 0.00055 -0.00015 0.00040 3.27698 R3 2.04409 -0.00001 -0.00011 0.00004 -0.00007 2.04402 R4 2.68971 -0.00002 -0.00047 0.00016 -0.00031 2.68940 R5 2.04969 0.00000 0.00004 -0.00002 0.00002 2.04971 R6 3.32081 -0.00038 -0.00324 0.00131 -0.00194 3.31887 R7 2.60575 0.00016 0.00098 -0.00032 0.00065 2.60641 R8 2.73990 -0.00001 0.00024 -0.00011 0.00014 2.74003 R9 2.04937 -0.00002 -0.00013 0.00005 -0.00008 2.04929 R10 2.60626 0.00022 0.00120 -0.00039 0.00081 2.60707 R11 3.35255 -0.00048 -0.00423 0.00168 -0.00255 3.35000 R12 2.67779 -0.00008 -0.00049 0.00009 -0.00040 2.67739 R13 2.04759 -0.00001 -0.00010 0.00004 -0.00006 2.04753 R14 3.29770 0.00006 0.00051 -0.00020 0.00032 3.29801 R15 2.63127 0.00001 0.00032 -0.00017 0.00015 2.63141 R16 3.35396 0.00008 0.00051 -0.00007 0.00044 3.35440 R17 2.60703 0.00008 0.00018 0.00001 0.00020 2.60723 R18 2.73493 -0.00005 -0.00018 -0.00009 -0.00026 2.73467 R19 2.67796 -0.00011 -0.00048 0.00003 -0.00044 2.67752 R20 2.04868 0.00000 -0.00002 0.00002 0.00000 2.04869 R21 2.60692 0.00009 0.00016 0.00000 0.00017 2.60709 R22 3.32186 0.00008 0.00029 0.00006 0.00035 3.32221 R23 3.29570 0.00004 0.00020 -0.00007 0.00013 3.29584 R24 2.68940 -0.00002 -0.00005 -0.00006 -0.00010 2.68930 R25 2.05026 0.00000 -0.00001 0.00002 0.00001 2.05027 R26 2.58412 -0.00005 -0.00009 0.00001 -0.00009 2.58404 R27 2.04946 0.00000 0.00000 -0.00001 -0.00001 2.04945 R28 3.27965 0.00002 0.00013 -0.00003 0.00011 3.27976 R29 2.04390 0.00000 -0.00001 0.00000 -0.00001 2.04389 A1 1.94909 -0.00005 -0.00070 0.00021 -0.00049 1.94860 A2 2.24134 0.00004 0.00071 -0.00019 0.00052 2.24186 A3 2.09275 0.00001 -0.00002 -0.00002 -0.00004 2.09271 A4 1.97060 -0.00001 0.00020 -0.00006 0.00014 1.97074 A5 2.15406 -0.00006 -0.00116 0.00044 -0.00072 2.15334 A6 2.15837 0.00007 0.00101 -0.00041 0.00060 2.15898 A7 1.60141 0.00006 0.00051 -0.00011 0.00040 1.60180 A8 1.92232 0.00003 0.00052 -0.00034 0.00018 1.92250 A9 2.13152 -0.00011 0.00001 -0.00024 -0.00023 2.13129 A10 2.22904 0.00007 -0.00050 0.00060 0.00010 2.22913 A11 1.98125 -0.00003 -0.00052 0.00030 -0.00022 1.98104 A12 2.16163 0.00010 0.00133 -0.00069 0.00064 2.16227 A13 2.13977 -0.00006 -0.00081 0.00044 -0.00037 2.13940 A14 2.21785 0.00012 -0.00025 0.00055 0.00030 2.21816 A15 2.11593 -0.00020 -0.00059 -0.00009 -0.00068 2.11525 A16 1.94915 0.00009 0.00090 -0.00047 0.00043 1.94958 A17 1.95521 -0.00007 -0.00073 0.00036 -0.00038 1.95483 A18 2.14440 -0.00006 -0.00094 0.00048 -0.00046 2.14393 A19 2.18299 0.00013 0.00172 -0.00081 0.00092 2.18391 A20 2.35255 0.00009 0.00088 -0.00036 0.00052 2.35307 A21 1.99831 -0.00003 -0.00014 0.00009 -0.00005 1.99826 A22 1.93209 -0.00006 -0.00072 0.00027 -0.00045 1.93164 A23 1.59057 0.00005 0.00040 -0.00014 0.00026 1.59083 A24 1.94726 -0.00010 -0.00048 0.00006 -0.00042 1.94684 A25 2.09206 0.00005 -0.00009 0.00013 0.00004 2.09210 A26 2.24386 0.00006 0.00057 -0.00020 0.00038 2.24424 A27 1.95758 0.00007 0.00023 -0.00001 0.00022 1.95780 A28 2.14919 0.00003 0.00022 0.00009 0.00031 2.14950 A29 2.17641 -0.00010 -0.00045 -0.00008 -0.00053 2.17589 A30 2.25074 0.00000 0.00014 -0.00015 -0.00001 2.25073 A31 2.11229 0.00009 0.00020 0.00011 0.00031 2.11261 A32 1.92015 -0.00009 -0.00034 0.00004 -0.00030 1.91985 A33 1.99727 0.00005 0.00058 -0.00019 0.00039 1.99766 A34 1.93187 -0.00001 -0.00040 0.00011 -0.00029 1.93158 A35 2.35404 -0.00004 -0.00017 0.00008 -0.00010 2.35394 A36 1.59006 0.00003 0.00038 -0.00009 0.00029 1.59035 A37 1.98337 0.00005 0.00024 -0.00002 0.00022 1.98360 A38 2.14493 0.00003 0.00007 0.00015 0.00022 2.14516 A39 2.15488 -0.00008 -0.00031 -0.00013 -0.00045 2.15443 A40 1.97055 0.00001 0.00004 -0.00001 0.00002 1.97057 A41 2.15826 0.00000 0.00004 -0.00003 0.00001 2.15827 A42 2.15437 -0.00001 -0.00007 0.00005 -0.00003 2.15434 A43 1.94866 0.00000 -0.00009 0.00006 -0.00003 1.94863 A44 2.24352 0.00002 0.00014 0.00003 0.00017 2.24369 A45 2.09100 -0.00002 -0.00005 -0.00009 -0.00014 2.09086 A46 1.60204 0.00003 0.00015 -0.00007 0.00009 1.60213 D1 0.01407 0.00000 -0.00117 0.00112 -0.00005 0.01402 D2 3.13761 0.00002 0.00151 -0.00030 0.00122 3.13882 D3 -3.12491 0.00001 0.00004 0.00021 0.00025 -3.12466 D4 -0.00138 0.00003 0.00273 -0.00121 0.00152 0.00014 D5 -0.01267 0.00000 0.00051 -0.00027 0.00024 -0.01243 D6 3.12656 0.00000 -0.00058 0.00055 -0.00003 3.12653 D7 -0.00810 0.00000 0.00142 -0.00166 -0.00025 -0.00835 D8 3.09943 0.00002 0.00147 -0.00001 0.00146 3.10089 D9 -3.13158 -0.00002 -0.00125 -0.00025 -0.00150 -3.13309 D10 -0.02405 0.00000 -0.00120 0.00140 0.00020 -0.02385 D11 0.00798 0.00000 0.00028 -0.00066 -0.00037 0.00761 D12 3.12506 0.00002 0.00153 -0.00018 0.00135 3.12641 D13 -0.00158 0.00000 -0.00099 0.00141 0.00041 -0.00116 D14 -3.10959 -0.00002 -0.00109 -0.00020 -0.00129 -3.11088 D15 -3.11692 -0.00001 -0.00234 0.00091 -0.00142 -3.11835 D16 0.05825 -0.00004 -0.00244 -0.00069 -0.00312 0.05512 D17 -2.61195 -0.00004 -0.00546 -0.00722 -0.01268 -2.62463 D18 0.55563 -0.00008 -0.00940 -0.00641 -0.01581 0.53981 D19 0.50054 -0.00002 -0.00396 -0.00667 -0.01064 0.48991 D20 -2.61506 -0.00006 -0.00791 -0.00586 -0.01377 -2.62884 D21 -3.11932 -0.00001 -0.00306 0.00101 -0.00205 -3.12137 D22 0.05758 -0.00005 -0.00459 0.00010 -0.00449 0.05309 D23 -0.00164 0.00002 0.00056 0.00026 0.00082 -0.00082 D24 -3.10793 -0.00002 -0.00097 -0.00064 -0.00161 -3.10954 D25 3.12937 0.00001 0.00268 -0.00081 0.00187 3.13124 D26 0.01009 -0.00002 -0.00069 -0.00013 -0.00083 0.00926 D27 -3.12679 -0.00003 -0.00083 -0.00060 -0.00143 -3.12823 D28 -0.01087 -0.00002 -0.00007 -0.00030 -0.00037 -0.01124 D29 -0.02144 0.00001 0.00068 0.00035 0.00103 -0.02040 D30 3.09449 0.00003 0.00144 0.00066 0.00210 3.09658 D31 3.11747 -0.00002 0.00251 -0.00134 0.00117 3.11864 D32 0.00085 -0.00004 0.00177 -0.00164 0.00014 0.00098 D33 -3.12183 0.00001 -0.00264 0.00107 -0.00157 -3.12340 D34 0.01834 0.00000 -0.00046 0.00020 -0.00026 0.01808 D35 0.00029 0.00002 -0.00204 0.00129 -0.00075 -0.00046 D36 3.14046 0.00002 0.00013 0.00042 0.00055 3.14101 D37 -0.00182 0.00005 -0.00113 0.00164 0.00051 -0.00131 D38 3.13870 0.00004 0.00060 0.00077 0.00136 3.14006 D39 0.00230 -0.00004 0.00019 -0.00121 -0.00102 0.00128 D40 -3.13862 -0.00003 -0.00458 0.00109 -0.00349 3.14108 D41 -3.13811 -0.00004 -0.00173 -0.00024 -0.00196 -3.14007 D42 0.00417 -0.00002 -0.00649 0.00206 -0.00443 -0.00027 D43 0.02580 0.00001 -0.06140 0.02061 -0.04079 -0.01499 D44 -3.11734 0.00006 -0.06133 0.02068 -0.04065 3.12520 D45 -3.11707 0.00001 -0.05934 0.01957 -0.03978 3.12634 D46 0.02298 0.00006 -0.05927 0.01963 -0.03964 -0.01666 D47 -0.00170 0.00001 0.00121 -0.00004 0.00116 -0.00054 D48 -3.14141 0.00002 -0.00167 0.00111 -0.00056 3.14121 D49 3.13920 -0.00001 0.00606 -0.00238 0.00368 -3.14031 D50 -0.00052 0.00001 0.00319 -0.00123 0.00195 0.00144 D51 3.14156 -0.00004 -0.00113 0.00035 -0.00079 3.14077 D52 0.00112 -0.00001 -0.00470 0.00175 -0.00295 -0.00184 D53 0.00137 -0.00008 -0.00120 0.00029 -0.00091 0.00046 D54 -3.13907 -0.00006 -0.00477 0.00169 -0.00308 3.14104 D55 3.14060 0.00010 0.00235 -0.00097 0.00138 -3.14121 D56 -0.00227 0.00014 0.00241 -0.00092 0.00149 -0.00078 D57 -0.01585 0.00001 0.00064 -0.00004 0.00061 -0.01524 D58 3.12391 0.00000 0.00344 -0.00115 0.00228 3.12620 D59 0.00062 -0.00004 -0.00114 0.00075 -0.00039 0.00023 D60 -3.14155 0.00002 -0.00057 0.00015 -0.00042 3.14122 D61 3.14105 -0.00007 0.00245 -0.00066 0.00179 -3.14034 D62 -0.00111 -0.00001 0.00302 -0.00125 0.00176 0.00065 D63 -0.00236 0.00015 0.00297 -0.00144 0.00154 -0.00083 D64 3.14140 0.00003 -0.00030 -0.00032 -0.00062 3.14078 D65 3.13981 0.00009 0.00241 -0.00085 0.00156 3.14136 D66 0.00038 -0.00003 -0.00086 0.00027 -0.00060 -0.00022 D67 0.00266 -0.00016 -0.00310 0.00136 -0.00174 0.00092 D68 -3.14088 -0.00006 -0.00015 0.00035 0.00020 -3.14068 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.124045 0.001800 NO RMS Displacement 0.022279 0.001200 NO Predicted change in Energy=-1.136393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171751 -0.828101 -0.301478 2 6 0 6.006528 0.411470 0.254064 3 16 0 4.649027 -1.579910 -0.652476 4 6 0 3.761314 -0.203769 -0.017902 5 6 0 4.638376 0.765755 0.421548 6 1 0 6.833558 1.047847 0.549921 7 6 0 2.312190 -0.154439 -0.018753 8 6 0 1.518040 0.970548 -0.102616 9 6 0 0.138603 0.651746 -0.049011 10 16 0 -1.340960 1.574692 -0.119027 11 6 0 -2.312327 0.094123 0.004406 12 6 0 -1.515529 -1.028864 0.091249 13 6 0 -3.757022 0.177908 0.004331 14 6 0 -0.135544 -0.709038 0.061092 15 1 0 1.923088 1.967692 -0.227613 16 1 0 4.304917 1.691278 0.877856 17 16 0 1.343094 -1.631365 0.130113 18 6 0 -4.561000 1.296852 -0.065734 19 6 0 -5.953046 1.002030 -0.042354 20 6 0 -6.211904 -0.337776 0.045577 21 16 0 -4.749135 -1.270251 0.100480 22 1 0 -4.164303 2.304549 -0.131343 23 1 0 -6.728601 1.758701 -0.088689 24 1 0 -1.914016 -2.033663 0.174333 25 1 0 7.093816 -1.347817 -0.524309 26 1 0 -7.170032 -0.838277 0.081717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368379 0.000000 3 S 1.734101 2.574921 0.000000 4 C 2.506075 2.343815 1.756269 0.000000 5 C 2.326883 1.423168 2.579881 1.379250 0.000000 6 H 2.163805 1.084660 3.622574 3.365657 2.216953 7 C 3.928099 3.747374 2.809693 1.449964 2.540032 8 C 4.993166 4.537214 4.075568 2.533471 3.170676 9 C 6.217119 5.880657 5.068371 3.722488 4.525747 10 S 7.889711 7.448346 6.790878 5.404290 6.057975 11 C 8.539534 8.328648 7.189877 6.080983 6.995525 12 C 7.699923 7.660445 6.233661 5.342076 6.418747 13 C 9.984293 9.769536 8.612954 7.528051 8.426289 14 C 6.318829 6.246425 4.915253 3.930272 5.009516 15 H 5.086556 4.396399 4.494077 2.852770 3.039548 16 H 3.350100 2.218672 3.627809 2.165431 1.084437 17 S 4.914004 5.092755 3.397688 2.812069 4.085341 18 C 10.943626 10.609374 9.666676 8.456658 9.227569 19 C 12.264877 11.977814 10.928980 9.788939 10.604209 20 C 12.398217 12.243158 10.953994 9.974321 10.912732 21 S 10.937221 10.887426 9.433359 8.577828 9.611127 22 H 10.801687 10.352685 9.645485 8.313840 8.953252 23 H 13.158872 12.810778 11.870745 10.672143 11.421666 24 H 8.188980 8.289755 6.630462 5.966140 7.129635 25 H 1.081648 2.209785 2.459124 3.559615 3.375059 26 H 13.347288 13.236815 11.865041 10.950198 11.921698 6 7 8 9 10 6 H 0.000000 7 C 4.712924 0.000000 8 C 5.355979 1.379603 0.000000 9 C 6.733353 2.318476 1.416812 0.000000 10 S 8.218747 4.042952 2.922181 1.745233 0.000000 11 C 9.211645 4.631250 3.930812 2.514131 1.775070 12 C 8.615705 3.927869 3.638376 2.362261 2.617861 13 C 10.640247 6.078349 5.335354 3.924699 2.793489 14 C 7.203748 2.511047 2.362657 1.392484 2.588609 15 H 5.056026 2.167594 1.083506 2.224410 3.289415 16 H 2.629748 2.860339 3.040964 4.392936 5.734396 17 S 6.123693 1.772743 2.618152 2.587563 4.188678 18 C 11.413895 7.024899 6.087903 4.743702 3.232444 19 C 12.800396 8.345783 7.471395 6.101715 4.648134 20 C 13.128534 8.526309 7.841283 6.427833 5.235526 21 S 11.820929 7.149934 6.658822 5.254179 4.444945 22 H 11.090373 6.928511 5.836900 4.610155 2.916180 23 H 13.595783 9.241261 8.284230 6.955962 5.390868 24 H 9.282070 4.629209 4.569572 3.387410 3.665335 25 H 2.638354 4.954158 6.053257 7.252527 8.935925 26 H 14.137794 9.507379 8.876284 7.460120 6.311956 11 12 13 14 15 11 C 0.000000 12 C 1.379685 0.000000 13 C 1.447123 2.547184 0.000000 14 C 2.320919 1.416883 3.728941 0.000000 15 H 4.637115 4.572211 5.959931 3.389130 0.000000 16 H 6.863071 6.472675 8.249133 5.113346 2.640374 17 S 4.044158 2.921685 5.412991 1.744082 3.663001 18 C 2.551080 3.835166 1.379611 4.860488 6.520708 19 C 3.752507 4.882001 2.346034 6.064798 7.937273 20 C 3.923638 4.747170 2.508800 6.087711 8.459782 21 S 2.794419 3.242616 1.758037 4.647766 7.423643 22 H 2.886905 4.263472 2.169536 5.034842 6.097464 23 H 4.720483 5.914306 3.367171 7.041347 8.655328 24 H 2.171405 1.084119 2.883855 2.220454 5.558396 25 H 9.530701 8.637214 10.970323 7.281097 6.149558 26 H 4.946983 5.657721 3.561917 7.035705 9.521238 16 17 18 19 20 16 H 0.000000 17 S 4.513477 0.000000 18 C 8.924709 6.593265 0.000000 19 C 10.322192 7.758748 1.423115 0.000000 20 C 10.743057 7.665410 2.325916 1.367414 0.000000 21 S 9.557762 6.102994 2.579349 2.575474 1.735574 22 H 8.551156 6.774304 1.084954 2.214514 3.347514 23 H 11.075978 8.757436 2.216377 1.084520 2.163381 24 H 7.283217 3.282158 4.261043 5.057287 4.622170 25 H 4.356618 5.794780 11.959904 13.265544 13.356165 26 H 11.777391 8.550125 3.374546 2.209792 1.081580 21 22 23 24 25 21 S 0.000000 22 H 3.629733 0.000000 23 H 3.623344 2.622098 0.000000 24 H 2.937031 4.896663 6.134447 0.000000 25 H 11.859674 11.842273 14.173900 9.060878 0.000000 26 H 2.459206 4.353981 2.639733 5.391032 14.285806 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208258 -0.256777 -0.150469 2 6 0 5.956424 0.990758 0.352222 3 16 0 4.741718 -1.116961 -0.491716 4 6 0 3.759048 0.224031 0.074483 5 6 0 4.566163 1.263837 0.486428 6 1 0 6.736892 1.689509 0.633474 7 6 0 2.309895 0.181229 0.051715 8 6 0 1.448070 1.249367 -0.088436 9 6 0 0.090711 0.846032 -0.040969 10 16 0 -1.442606 1.669745 -0.168548 11 6 0 -2.320864 0.136541 0.001224 12 6 0 -1.456571 -0.929318 0.144308 13 6 0 -3.767776 0.128409 -0.022100 14 6 0 -0.099111 -0.524002 0.120234 15 1 0 1.791618 2.264497 -0.248030 16 1 0 4.167804 2.183611 0.900349 17 16 0 1.433259 -1.347195 0.246781 18 6 0 -4.639253 1.190442 -0.148357 19 6 0 -6.010209 0.809028 -0.132230 20 6 0 -6.185733 -0.539992 0.006184 21 16 0 -4.668330 -1.374868 0.118818 22 1 0 -4.305668 2.217907 -0.249158 23 1 0 -6.830938 1.512539 -0.219753 24 1 0 -1.792408 -1.953317 0.262426 25 1 0 7.164673 -0.725316 -0.339425 26 1 0 -7.110966 -1.098470 0.049335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831136 0.1095527 0.1016789 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8632685214 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000841 -0.000025 -0.000009 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03069278 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006527 -0.000000048 -0.000017219 2 6 -0.000001251 -0.000010336 0.000029476 3 16 -0.000000509 0.000001094 -0.000001631 4 6 -0.000019916 -0.000015360 0.000007323 5 6 0.000005336 0.000018049 -0.000029274 6 1 -0.000001853 -0.000002333 0.000004488 7 6 0.000018143 -0.000021824 -0.000018865 8 6 -0.000012106 0.000019419 0.000046038 9 6 0.000006224 0.000002208 0.000017642 10 16 0.000021315 0.000012826 -0.000044929 11 6 -0.000052003 0.000012334 0.000041195 12 6 0.000004588 0.000010516 -0.000055576 13 6 0.000052469 -0.000010138 0.000009817 14 6 -0.000008871 -0.000014191 0.000004483 15 1 -0.000000700 0.000000114 0.000000558 16 1 0.000002555 -0.000004319 0.000008010 17 16 0.000001373 0.000003338 0.000002146 18 6 0.000003720 -0.000007989 -0.000001984 19 6 0.000008360 0.000009963 0.000019131 20 6 -0.000001683 0.000013817 -0.000025484 21 16 -0.000022423 -0.000014336 0.000014300 22 1 -0.000011700 0.000009178 -0.000001504 23 1 0.000002785 0.000003606 0.000005770 24 1 0.000011090 -0.000008364 -0.000005900 25 1 -0.000001270 -0.000001369 -0.000002056 26 1 0.000002852 -0.000005857 -0.000005954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055576 RMS 0.000017593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034273 RMS 0.000008773 Search for a local minimum. Step number 19 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -6.09D-07 DEPred=-1.14D-06 R= 5.36D-01 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 1.2746D-01 2.5759D-01 Trust test= 5.36D-01 RLast= 8.59D-02 DXMaxT set to 1.27D-01 ITU= 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00083 0.01296 0.01620 0.01679 Eigenvalues --- 0.01710 0.01725 0.01758 0.01838 0.01953 Eigenvalues --- 0.01991 0.02023 0.02048 0.02073 0.02112 Eigenvalues --- 0.02148 0.02254 0.02260 0.02434 0.03311 Eigenvalues --- 0.03784 0.04243 0.04680 0.13536 0.15960 Eigenvalues --- 0.15990 0.15999 0.16000 0.16014 0.16026 Eigenvalues --- 0.16565 0.17201 0.21907 0.22305 0.22824 Eigenvalues --- 0.23758 0.23792 0.24421 0.24830 0.24974 Eigenvalues --- 0.25026 0.25207 0.25633 0.27764 0.28731 Eigenvalues --- 0.29018 0.30275 0.30351 0.31004 0.31161 Eigenvalues --- 0.35400 0.35410 0.35450 0.35458 0.35501 Eigenvalues --- 0.35517 0.35797 0.35807 0.38446 0.38688 Eigenvalues --- 0.39117 0.40816 0.41044 0.41910 0.42794 Eigenvalues --- 0.44575 0.45774 0.46841 0.47562 0.49897 Eigenvalues --- 0.50168 1.43970 Eigenvalue 1 is 3.82D-09 Eigenvector: D44 D43 D46 D45 D18 1 0.47637 0.45282 0.44928 0.42573 0.22537 D20 D17 D19 D22 D42 1 0.20128 0.19079 0.16670 0.06781 0.05111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.28673065D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01282 0.06736 -0.83003 0.67217 0.07769 Iteration 1 RMS(Cart)= 0.00168353 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58586 0.00001 -0.00001 0.00002 0.00001 2.58587 R2 3.27698 0.00000 0.00002 -0.00006 -0.00004 3.27693 R3 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R4 2.68940 -0.00001 0.00003 -0.00005 -0.00002 2.68938 R5 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R6 3.31887 0.00000 0.00000 0.00008 0.00008 3.31894 R7 2.60641 0.00001 -0.00002 0.00004 0.00002 2.60642 R8 2.74003 -0.00002 0.00008 -0.00017 -0.00010 2.73994 R9 2.04929 0.00000 0.00000 0.00001 0.00001 2.04930 R10 2.60707 0.00001 -0.00002 0.00004 0.00002 2.60709 R11 3.35000 -0.00001 -0.00004 0.00015 0.00011 3.35011 R12 2.67739 -0.00001 0.00001 -0.00004 -0.00003 2.67736 R13 2.04753 0.00000 0.00000 0.00001 0.00001 2.04754 R14 3.29801 0.00000 0.00001 -0.00005 -0.00004 3.29797 R15 2.63141 0.00000 -0.00003 0.00003 0.00000 2.63141 R16 3.35440 0.00002 0.00003 0.00003 0.00006 3.35446 R17 2.60723 0.00001 0.00004 -0.00004 0.00001 2.60723 R18 2.73467 -0.00003 0.00003 -0.00013 -0.00010 2.73457 R19 2.67752 -0.00002 -0.00002 -0.00001 -0.00003 2.67749 R20 2.04869 0.00000 -0.00001 0.00002 0.00001 2.04870 R21 2.60709 0.00001 0.00005 -0.00005 0.00000 2.60709 R22 3.32221 0.00002 0.00004 0.00001 0.00006 3.32227 R23 3.29584 0.00000 0.00000 -0.00003 -0.00003 3.29581 R24 2.68930 -0.00001 -0.00001 -0.00002 -0.00003 2.68927 R25 2.05027 0.00000 0.00000 0.00002 0.00001 2.05028 R26 2.58404 0.00000 -0.00004 0.00005 0.00001 2.58405 R27 2.04945 0.00000 0.00000 0.00000 0.00000 2.04944 R28 3.27976 0.00000 0.00002 -0.00003 -0.00001 3.27975 R29 2.04389 0.00000 -0.00001 0.00001 0.00000 2.04389 A1 1.94860 0.00000 -0.00004 0.00007 0.00004 1.94864 A2 2.24186 0.00000 0.00001 -0.00003 -0.00002 2.24185 A3 2.09271 0.00000 0.00002 -0.00005 -0.00002 2.09269 A4 1.97074 0.00000 0.00002 -0.00003 -0.00001 1.97072 A5 2.15334 0.00000 -0.00003 0.00011 0.00007 2.15342 A6 2.15898 0.00000 0.00002 -0.00007 -0.00005 2.15892 A7 1.60180 0.00000 0.00003 -0.00005 -0.00002 1.60179 A8 1.92250 0.00000 -0.00002 0.00000 -0.00002 1.92248 A9 2.13129 0.00000 0.00000 0.00002 0.00002 2.13131 A10 2.22913 0.00000 0.00002 -0.00002 0.00000 2.22913 A11 1.98104 0.00000 0.00001 0.00000 0.00001 1.98105 A12 2.16227 0.00000 0.00006 -0.00017 -0.00011 2.16216 A13 2.13940 0.00000 -0.00007 0.00016 0.00009 2.13949 A14 2.21816 0.00000 0.00005 -0.00007 -0.00003 2.21813 A15 2.11525 0.00000 -0.00002 0.00007 0.00005 2.11530 A16 1.94958 0.00000 -0.00002 0.00000 -0.00003 1.94956 A17 1.95483 -0.00001 0.00001 0.00000 0.00001 1.95484 A18 2.14393 0.00000 -0.00008 0.00016 0.00009 2.14402 A19 2.18391 0.00000 0.00006 -0.00018 -0.00011 2.18379 A20 2.35307 -0.00001 0.00002 -0.00008 -0.00006 2.35302 A21 1.99826 0.00000 0.00001 0.00000 0.00001 1.99827 A22 1.93164 0.00000 -0.00004 0.00008 0.00004 1.93169 A23 1.59083 0.00000 0.00006 -0.00009 -0.00003 1.59080 A24 1.94684 -0.00001 -0.00010 0.00010 0.00000 1.94684 A25 2.09210 0.00001 0.00005 -0.00001 0.00003 2.09214 A26 2.24424 0.00000 0.00005 -0.00009 -0.00004 2.24420 A27 1.95780 0.00001 0.00006 -0.00006 0.00000 1.95780 A28 2.14950 0.00001 0.00005 0.00003 0.00008 2.14957 A29 2.17589 -0.00002 -0.00011 0.00003 -0.00008 2.17581 A30 2.25073 -0.00001 0.00000 -0.00007 -0.00007 2.25066 A31 2.11261 0.00002 0.00009 -0.00002 0.00007 2.11268 A32 1.91985 -0.00001 -0.00009 0.00008 0.00000 1.91985 A33 1.99766 0.00000 0.00001 -0.00003 -0.00002 1.99765 A34 1.93158 0.00000 -0.00003 0.00005 0.00003 1.93161 A35 2.35394 0.00000 0.00002 -0.00003 -0.00001 2.35393 A36 1.59035 0.00000 0.00003 -0.00005 -0.00002 1.59033 A37 1.98360 0.00001 0.00007 -0.00006 0.00000 1.98360 A38 2.14516 0.00001 0.00004 0.00004 0.00008 2.14523 A39 2.15443 -0.00002 -0.00010 0.00002 -0.00008 2.15435 A40 1.97057 0.00000 -0.00001 0.00001 0.00000 1.97058 A41 2.15827 0.00000 0.00002 -0.00004 -0.00002 2.15825 A42 2.15434 0.00000 -0.00001 0.00002 0.00002 2.15436 A43 1.94863 0.00000 -0.00001 0.00002 0.00002 1.94865 A44 2.24369 0.00001 0.00001 0.00004 0.00005 2.24374 A45 2.09086 -0.00001 0.00000 -0.00006 -0.00006 2.09080 A46 1.60213 0.00000 0.00003 -0.00005 -0.00002 1.60211 D1 0.01402 -0.00001 -0.00030 -0.00010 -0.00041 0.01361 D2 3.13882 0.00000 -0.00004 -0.00007 -0.00011 3.13871 D3 -3.12466 0.00000 -0.00014 -0.00010 -0.00024 -3.12490 D4 0.00014 0.00000 0.00013 -0.00007 0.00006 0.00020 D5 -0.01243 0.00000 0.00009 0.00005 0.00014 -0.01229 D6 3.12653 0.00000 -0.00006 0.00005 -0.00002 3.12652 D7 -0.00835 0.00001 0.00043 0.00012 0.00055 -0.00780 D8 3.10089 0.00000 0.00033 -0.00018 0.00014 3.10103 D9 -3.13309 0.00001 0.00016 0.00009 0.00025 -3.13284 D10 -0.02385 0.00000 0.00006 -0.00021 -0.00015 -0.02401 D11 0.00761 0.00000 0.00015 0.00002 0.00017 0.00778 D12 3.12641 0.00000 0.00011 -0.00005 0.00006 3.12647 D13 -0.00116 -0.00001 -0.00035 -0.00008 -0.00043 -0.00159 D14 -3.11088 0.00000 -0.00025 0.00023 -0.00002 -3.11090 D15 -3.11835 -0.00001 -0.00031 -0.00001 -0.00031 -3.11866 D16 0.05512 0.00000 -0.00021 0.00030 0.00009 0.05522 D17 -2.62463 0.00000 0.00022 -0.00208 -0.00186 -2.62649 D18 0.53981 0.00000 0.00004 -0.00179 -0.00175 0.53807 D19 0.48991 -0.00001 0.00017 -0.00217 -0.00199 0.48791 D20 -2.62884 0.00000 -0.00001 -0.00187 -0.00188 -2.63071 D21 -3.12137 -0.00001 -0.00048 0.00013 -0.00035 -3.12173 D22 0.05309 0.00000 -0.00035 0.00053 0.00019 0.05328 D23 -0.00082 -0.00001 -0.00032 -0.00014 -0.00046 -0.00128 D24 -3.10954 0.00000 -0.00018 0.00026 0.00008 -3.10946 D25 3.13124 0.00001 0.00047 -0.00024 0.00023 3.13146 D26 0.00926 0.00001 0.00031 0.00002 0.00033 0.00959 D27 -3.12823 0.00002 0.00045 0.00024 0.00068 -3.12754 D28 -0.01124 0.00001 0.00015 0.00024 0.00039 -0.01085 D29 -0.02040 0.00000 0.00030 -0.00017 0.00014 -0.02027 D30 3.09658 0.00000 0.00001 -0.00017 -0.00016 3.09642 D31 3.11864 0.00001 0.00034 0.00026 0.00060 3.11924 D32 0.00098 0.00002 0.00062 0.00026 0.00088 0.00187 D33 -3.12340 0.00000 -0.00018 -0.00014 -0.00032 -3.12372 D34 0.01808 0.00000 0.00008 -0.00022 -0.00014 0.01794 D35 -0.00046 -0.00001 -0.00040 -0.00014 -0.00054 -0.00100 D36 3.14101 -0.00001 -0.00014 -0.00022 -0.00036 3.14065 D37 -0.00131 -0.00003 -0.00072 -0.00032 -0.00104 -0.00235 D38 3.14006 -0.00002 -0.00027 -0.00057 -0.00084 3.13922 D39 0.00128 0.00003 0.00062 0.00030 0.00092 0.00219 D40 3.14108 0.00001 -0.00003 0.00016 0.00013 3.14121 D41 -3.14007 0.00002 0.00012 0.00058 0.00070 -3.13937 D42 -0.00027 0.00000 -0.00053 0.00044 -0.00009 -0.00036 D43 -0.01499 0.00000 -0.00479 0.00202 -0.00277 -0.01776 D44 3.12520 0.00000 -0.00505 0.00228 -0.00277 3.12243 D45 3.12634 0.00001 -0.00426 0.00173 -0.00253 3.12381 D46 -0.01666 0.00001 -0.00451 0.00198 -0.00253 -0.01919 D47 -0.00054 -0.00001 -0.00014 -0.00011 -0.00025 -0.00079 D48 3.14121 -0.00001 -0.00049 0.00000 -0.00049 3.14072 D49 -3.14031 0.00001 0.00051 0.00004 0.00055 -3.13976 D50 0.00144 0.00000 0.00016 0.00015 0.00031 0.00175 D51 3.14077 0.00000 -0.00011 0.00015 0.00003 3.14080 D52 -0.00184 0.00000 -0.00038 0.00025 -0.00013 -0.00197 D53 0.00046 0.00000 0.00012 -0.00009 0.00003 0.00049 D54 3.14104 0.00000 -0.00014 0.00002 -0.00013 3.14091 D55 -3.14121 0.00001 0.00024 -0.00024 0.00000 -3.14121 D56 -0.00078 0.00001 0.00003 -0.00003 0.00000 -0.00078 D57 -0.01524 0.00000 -0.00022 0.00011 -0.00010 -0.01535 D58 3.12620 0.00000 0.00012 0.00001 0.00013 3.12633 D59 0.00023 -0.00001 -0.00026 0.00020 -0.00005 0.00017 D60 3.14122 0.00000 -0.00007 -0.00004 -0.00011 3.14111 D61 -3.14034 -0.00001 0.00001 0.00010 0.00011 -3.14023 D62 0.00065 0.00000 0.00020 -0.00014 0.00005 0.00071 D63 -0.00083 0.00001 0.00028 -0.00022 0.00005 -0.00077 D64 3.14078 0.00000 0.00010 -0.00020 -0.00010 3.14068 D65 3.14136 0.00001 0.00009 0.00002 0.00010 3.14147 D66 -0.00022 0.00000 -0.00008 0.00004 -0.00004 -0.00026 D67 0.00092 -0.00001 -0.00018 0.00015 -0.00003 0.00089 D68 -3.14068 0.00000 -0.00002 0.00013 0.00011 -3.14057 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008033 0.001800 NO RMS Displacement 0.001684 0.001200 NO Predicted change in Energy=-5.956194D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171754 -0.828681 -0.299547 2 6 0 6.006424 0.411888 0.253739 3 16 0 4.649148 -1.581227 -0.649364 4 6 0 3.761262 -0.203862 -0.017584 5 6 0 4.638241 0.766618 0.419945 6 1 0 6.833345 1.048844 0.548647 7 6 0 2.312187 -0.154592 -0.018703 8 6 0 1.518029 0.970385 -0.102821 9 6 0 0.138589 0.651544 -0.049899 10 16 0 -1.340907 1.574450 -0.121362 11 6 0 -2.312324 0.093982 0.003345 12 6 0 -1.515556 -1.029022 0.090302 13 6 0 -3.756965 0.177794 0.003786 14 6 0 -0.135575 -0.709217 0.060423 15 1 0 1.922992 1.967544 -0.228007 16 1 0 4.304783 1.693070 0.874371 17 16 0 1.343017 -1.631525 0.130303 18 6 0 -4.560859 1.296959 -0.063682 19 6 0 -5.952912 1.002222 -0.040580 20 6 0 -6.211880 -0.337753 0.044482 21 16 0 -4.749206 -1.270504 0.097037 22 1 0 -4.164162 2.304802 -0.127092 23 1 0 -6.728391 1.759083 -0.085004 24 1 0 -1.913995 -2.033797 0.173989 25 1 0 7.093870 -1.348808 -0.521206 26 1 0 -7.170025 -0.838278 0.079863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368382 0.000000 3 S 1.734079 2.574937 0.000000 4 C 2.506068 2.343825 1.756309 0.000000 5 C 2.326867 1.423159 2.579906 1.379259 0.000000 6 H 2.163847 1.084658 3.622598 3.365647 2.216911 7 C 3.928045 3.747334 2.809699 1.449913 2.539994 8 C 4.993245 4.537041 4.075946 2.533419 3.170256 9 C 6.217112 5.880571 5.068507 3.722435 4.525579 10 S 7.889668 7.448189 6.791011 5.404192 6.057707 11 C 8.539476 8.328585 7.189885 6.080921 6.995452 12 C 7.699797 7.660491 6.233427 5.342035 6.418895 13 C 9.984211 9.769393 8.612984 7.527939 8.426114 14 C 6.318723 6.246471 4.915056 3.930243 5.009657 15 H 5.086843 4.396199 4.494801 2.852809 3.038856 16 H 3.350059 2.218601 3.627861 2.165491 1.084440 17 S 4.913861 5.092949 3.397191 2.812117 4.085766 18 C 10.943627 10.609033 9.667016 8.456494 9.227058 19 C 12.264860 11.977513 10.929249 9.788786 10.603778 20 C 12.398136 12.243067 10.953975 9.974234 10.912641 21 S 10.937087 10.887542 9.433065 8.577816 9.611363 22 H 10.801835 10.352245 9.646161 8.313708 8.952517 23 H 13.158887 12.810355 11.871165 10.671950 11.421046 24 H 8.188765 8.289798 6.630050 5.966062 7.129839 25 H 1.081648 2.209780 2.459087 3.559609 3.375041 26 H 13.347177 13.236765 11.864931 10.950115 11.921682 6 7 8 9 10 6 H 0.000000 7 C 4.712856 0.000000 8 C 5.355665 1.379614 0.000000 9 C 6.733191 2.318481 1.416798 0.000000 10 S 8.218489 4.042922 2.922115 1.745213 0.000000 11 C 9.211535 4.631239 3.930771 2.514097 1.775103 12 C 8.615785 3.927865 3.638347 2.362235 2.617894 13 C 10.640031 6.078288 5.335273 3.924623 2.793501 14 C 7.203818 2.511057 2.362651 1.392483 2.588630 15 H 5.055568 2.167658 1.083509 2.224336 3.289214 16 H 2.629590 2.860398 3.040259 4.392747 5.734054 17 S 6.123976 1.772801 2.618189 2.587572 4.188682 18 C 11.413343 7.024798 6.087780 4.743581 3.232402 19 C 12.799911 8.345690 7.471268 6.101593 4.648070 20 C 13.128394 8.526269 7.841201 6.427758 5.235495 21 S 11.821117 7.149959 6.658811 5.254179 4.444993 22 H 11.089599 6.928453 5.836828 4.610085 2.916199 23 H 13.595096 9.241136 8.284070 6.955809 5.390770 24 H 9.282186 4.629163 4.569521 3.387371 3.665393 25 H 2.638407 4.954105 6.053404 7.252550 8.935926 26 H 14.137728 9.507338 8.876200 7.460044 6.311923 11 12 13 14 15 11 C 0.000000 12 C 1.379688 0.000000 13 C 1.447070 2.547117 0.000000 14 C 2.320910 1.416868 3.728869 0.000000 15 H 4.636988 4.572127 5.959769 3.389091 0.000000 16 H 6.863081 6.473091 8.248986 5.113735 2.638845 17 S 4.044133 2.921653 5.412898 1.744068 3.663066 18 C 2.550991 3.835071 1.379612 4.860379 6.520507 19 C 3.752427 4.881926 2.346024 6.064703 7.937054 20 C 3.923598 4.747148 2.508795 6.087670 8.459597 21 S 2.794457 3.242661 1.758068 4.647792 7.423532 22 H 2.886875 4.263421 2.169586 5.034778 6.097325 23 H 4.720383 5.914212 3.367155 7.041227 8.655075 24 H 2.171457 1.084126 2.883859 2.220402 5.558308 25 H 9.530650 8.637038 10.970267 7.280951 6.149970 26 H 4.946941 5.657695 3.561905 7.035661 9.521049 16 17 18 19 20 16 H 0.000000 17 S 4.514270 0.000000 18 C 8.923927 6.593133 0.000000 19 C 10.321566 7.758634 1.423100 0.000000 20 C 10.743052 7.665356 2.325909 1.367419 0.000000 21 S 9.558334 6.103001 2.579374 2.575486 1.735570 22 H 8.549865 6.774212 1.084960 2.214458 3.347489 23 H 11.075003 8.757295 2.216350 1.084518 2.163394 24 H 7.283768 3.282051 4.261022 5.057302 4.622246 25 H 4.356565 5.794541 11.960022 13.265627 13.356093 26 H 11.777530 8.550069 3.374550 2.209822 1.081582 21 22 23 24 25 21 S 0.000000 22 H 3.629783 0.000000 23 H 3.623356 2.621993 0.000000 24 H 2.937169 4.896666 6.134446 0.000000 25 H 11.859461 11.842613 14.174066 9.060581 0.000000 26 H 2.459163 4.353963 2.639793 5.391102 14.285680 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208223 -0.256918 -0.149556 2 6 0 5.956330 0.991460 0.351017 3 16 0 4.741777 -1.117781 -0.489374 4 6 0 3.758988 0.224231 0.074320 5 6 0 4.566053 1.264886 0.484243 6 1 0 6.736710 1.690735 0.631205 7 6 0 2.309888 0.181331 0.051581 8 6 0 1.448008 1.249443 -0.088539 9 6 0 0.090678 0.846007 -0.041514 10 16 0 -1.442591 1.669604 -0.170138 11 6 0 -2.320857 0.136511 0.000931 12 6 0 -1.456541 -0.929356 0.143844 13 6 0 -3.767729 0.128400 -0.021580 14 6 0 -0.099103 -0.524017 0.119809 15 1 0 1.791416 2.264598 -0.248293 16 1 0 4.167732 2.185463 0.896419 17 16 0 1.433253 -1.347138 0.246815 18 6 0 -4.639228 1.190753 -0.144963 19 6 0 -6.010180 0.809380 -0.128873 20 6 0 -6.185698 -0.539946 0.006581 21 16 0 -4.668292 -1.375172 0.116483 22 1 0 -4.305732 2.218469 -0.243540 23 1 0 -6.830909 1.513151 -0.214253 24 1 0 -1.792293 -1.953324 0.262532 25 1 0 7.164667 -0.725777 -0.337567 26 1 0 -7.110913 -1.098504 0.049110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831186 0.1095577 0.1016770 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8706131813 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 0.000000 -0.000002 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2131.03069282 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015893 -0.000005427 0.000003039 2 6 -0.000012507 0.000003345 -0.000012350 3 16 -0.000017066 0.000020277 0.000002542 4 6 -0.000000254 -0.000019806 -0.000013279 5 6 0.000015112 -0.000001308 0.000023804 6 1 0.000002826 -0.000005009 -0.000001244 7 6 -0.000006108 -0.000027051 0.000005185 8 6 -0.000021712 0.000013284 -0.000015531 9 6 0.000021117 0.000001206 0.000005187 10 16 0.000007086 0.000002743 0.000013939 11 6 -0.000029104 -0.000002191 -0.000005219 12 6 0.000011007 0.000007608 -0.000002691 13 6 0.000025454 -0.000000642 -0.000004108 14 6 -0.000014568 -0.000007555 -0.000001808 15 1 0.000005509 -0.000004271 0.000006500 16 1 -0.000003296 -0.000008703 0.000006192 17 16 0.000020471 0.000023244 -0.000007645 18 6 -0.000002149 -0.000003412 -0.000000696 19 6 -0.000002567 0.000000869 0.000010736 20 6 -0.000006962 0.000012511 -0.000012965 21 16 -0.000008315 -0.000000761 0.000001786 22 1 -0.000004104 0.000002326 0.000003286 23 1 0.000000164 0.000002528 0.000003541 24 1 0.000003618 -0.000000378 -0.000004259 25 1 -0.000000860 -0.000003041 0.000000805 26 1 0.000001314 -0.000000385 -0.000004748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029104 RMS 0.000010785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027412 RMS 0.000005634 Search for a local minimum. Step number 20 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.62D-08 DEPred=-5.96D-08 R= 6.08D-01 Trust test= 6.08D-01 RLast= 7.08D-03 DXMaxT set to 1.27D-01 ITU= 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00022 0.00533 0.01628 0.01675 Eigenvalues --- 0.01709 0.01725 0.01770 0.01836 0.01928 Eigenvalues --- 0.01965 0.02024 0.02072 0.02102 0.02136 Eigenvalues --- 0.02170 0.02218 0.02261 0.02622 0.03228 Eigenvalues --- 0.03641 0.04200 0.04801 0.12618 0.15876 Eigenvalues --- 0.15967 0.15990 0.16000 0.16001 0.16017 Eigenvalues --- 0.16704 0.17412 0.20305 0.22176 0.22577 Eigenvalues --- 0.23753 0.23772 0.24390 0.24482 0.24949 Eigenvalues --- 0.25037 0.25187 0.25353 0.26755 0.28414 Eigenvalues --- 0.28759 0.30230 0.30352 0.30989 0.31163 Eigenvalues --- 0.33001 0.35404 0.35418 0.35458 0.35461 Eigenvalues --- 0.35506 0.35520 0.35802 0.35807 0.38248 Eigenvalues --- 0.39061 0.40760 0.40896 0.41897 0.42632 Eigenvalues --- 0.43741 0.45900 0.46847 0.47329 0.49935 Eigenvalues --- 0.50190 0.52647 Eigenvalue 1 is 7.38D-10 Eigenvector: D44 D43 D46 D45 D18 1 0.46394 0.43705 0.43193 0.40503 0.25643 D20 D17 D19 D22 D16 1 0.23208 0.21702 0.19268 0.07461 0.05385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.01592238D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68189 0.35891 0.00010 -0.25629 0.21539 Iteration 1 RMS(Cart)= 0.00083286 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58587 0.00000 0.00000 0.00002 0.00001 2.58588 R2 3.27693 0.00000 0.00002 0.00003 0.00005 3.27699 R3 2.04402 0.00000 0.00000 -0.00001 -0.00001 2.04401 R4 2.68938 0.00000 0.00001 -0.00002 -0.00001 2.68937 R5 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R6 3.31894 -0.00002 -0.00006 -0.00016 -0.00021 3.31873 R7 2.60642 0.00001 0.00000 0.00004 0.00004 2.60646 R8 2.73994 0.00000 0.00005 -0.00001 0.00004 2.73998 R9 2.04930 0.00000 0.00000 0.00000 -0.00001 2.04929 R10 2.60709 0.00001 0.00000 0.00005 0.00005 2.60715 R11 3.35011 -0.00003 -0.00008 -0.00022 -0.00030 3.34981 R12 2.67736 -0.00001 0.00000 -0.00002 -0.00002 2.67734 R13 2.04754 0.00000 0.00000 0.00000 0.00000 2.04753 R14 3.29797 0.00000 0.00002 0.00002 0.00004 3.29801 R15 2.63141 0.00000 -0.00001 0.00004 0.00003 2.63144 R16 3.35446 0.00001 -0.00001 0.00005 0.00005 3.35450 R17 2.60723 0.00001 0.00001 0.00000 0.00001 2.60724 R18 2.73457 0.00000 0.00004 -0.00004 -0.00001 2.73456 R19 2.67749 0.00000 0.00000 -0.00002 -0.00002 2.67747 R20 2.04870 0.00000 -0.00001 0.00000 0.00000 2.04870 R21 2.60709 0.00001 0.00002 0.00000 0.00001 2.60710 R22 3.32227 0.00001 0.00000 0.00003 0.00003 3.32229 R23 3.29581 0.00000 0.00001 0.00002 0.00003 3.29584 R24 2.68927 0.00000 0.00000 0.00000 0.00001 2.68928 R25 2.05028 0.00000 0.00000 0.00000 0.00000 2.05027 R26 2.58405 -0.00001 -0.00002 0.00000 -0.00001 2.58404 R27 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R28 3.27975 0.00000 0.00001 0.00000 0.00001 3.27977 R29 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 A1 1.94864 -0.00001 -0.00002 -0.00003 -0.00005 1.94859 A2 2.24185 0.00000 0.00001 0.00003 0.00004 2.24189 A3 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A4 1.97072 0.00000 0.00001 0.00001 0.00002 1.97074 A5 2.15342 -0.00001 -0.00004 -0.00006 -0.00010 2.15332 A6 2.15892 0.00000 0.00003 0.00005 0.00008 2.15900 A7 1.60179 0.00001 0.00002 0.00001 0.00003 1.60181 A8 1.92248 0.00000 0.00000 0.00005 0.00005 1.92253 A9 2.13131 -0.00001 -0.00001 -0.00007 -0.00008 2.13123 A10 2.22913 0.00001 0.00001 0.00002 0.00003 2.22916 A11 1.98105 0.00000 -0.00001 -0.00004 -0.00005 1.98100 A12 2.16216 0.00001 0.00006 0.00010 0.00015 2.16231 A13 2.13949 0.00000 -0.00005 -0.00005 -0.00010 2.13939 A14 2.21813 0.00001 0.00002 0.00003 0.00006 2.21819 A15 2.11530 -0.00001 -0.00003 -0.00011 -0.00014 2.11517 A16 1.94956 0.00000 0.00001 0.00007 0.00008 1.94964 A17 1.95484 0.00000 -0.00001 -0.00006 -0.00006 1.95478 A18 2.14402 0.00000 -0.00005 -0.00006 -0.00011 2.14391 A19 2.18379 0.00001 0.00006 0.00012 0.00018 2.18397 A20 2.35302 0.00001 0.00003 0.00004 0.00007 2.35308 A21 1.99827 0.00000 0.00000 0.00000 0.00000 1.99827 A22 1.93169 -0.00001 -0.00003 -0.00004 -0.00006 1.93162 A23 1.59080 0.00001 0.00003 0.00001 0.00004 1.59084 A24 1.94684 -0.00001 -0.00003 -0.00002 -0.00005 1.94679 A25 2.09214 0.00001 0.00000 0.00000 0.00000 2.09214 A26 2.24420 0.00001 0.00003 0.00002 0.00005 2.24425 A27 1.95780 0.00001 0.00002 0.00001 0.00003 1.95783 A28 2.14957 0.00000 -0.00001 0.00002 0.00001 2.14958 A29 2.17581 -0.00001 -0.00002 -0.00002 -0.00004 2.17577 A30 2.25066 0.00000 0.00002 0.00000 0.00002 2.25068 A31 2.11268 0.00001 0.00001 0.00001 0.00002 2.11270 A32 1.91985 -0.00001 -0.00003 -0.00001 -0.00004 1.91981 A33 1.99765 0.00000 0.00001 0.00003 0.00004 1.99769 A34 1.93161 -0.00001 -0.00002 -0.00002 -0.00004 1.93157 A35 2.35393 0.00000 0.00000 -0.00001 -0.00001 2.35393 A36 1.59033 0.00001 0.00001 0.00001 0.00002 1.59036 A37 1.98360 0.00001 0.00002 0.00001 0.00003 1.98363 A38 2.14523 0.00000 -0.00001 0.00001 0.00000 2.14524 A39 2.15435 -0.00001 -0.00001 -0.00002 -0.00003 2.15432 A40 1.97058 0.00000 0.00000 0.00001 0.00000 1.97058 A41 2.15825 0.00000 0.00001 -0.00001 0.00000 2.15825 A42 2.15436 0.00000 -0.00001 0.00000 -0.00001 2.15435 A43 1.94865 0.00000 -0.00001 -0.00001 -0.00001 1.94863 A44 2.24374 0.00000 -0.00001 0.00003 0.00002 2.24376 A45 2.09080 0.00000 0.00002 -0.00003 -0.00001 2.09079 A46 1.60211 0.00001 0.00002 0.00000 0.00002 1.60213 D1 0.01361 0.00001 0.00007 0.00015 0.00022 0.01383 D2 3.13871 0.00000 0.00005 0.00011 0.00016 3.13887 D3 -3.12490 0.00000 0.00005 0.00017 0.00022 -3.12468 D4 0.00020 0.00000 0.00003 0.00013 0.00016 0.00036 D5 -0.01229 0.00000 -0.00002 -0.00005 -0.00008 -0.01237 D6 3.12652 0.00000 0.00000 -0.00007 -0.00007 3.12644 D7 -0.00780 -0.00001 -0.00009 -0.00021 -0.00030 -0.00810 D8 3.10103 0.00000 0.00005 -0.00011 -0.00006 3.10097 D9 -3.13284 0.00000 -0.00008 -0.00016 -0.00024 -3.13308 D10 -0.02401 0.00000 0.00007 -0.00007 0.00000 -0.02401 D11 0.00778 0.00000 -0.00003 -0.00006 -0.00009 0.00769 D12 3.12647 0.00000 0.00002 0.00001 0.00003 3.12649 D13 -0.00159 0.00001 0.00007 0.00016 0.00023 -0.00136 D14 -3.11090 0.00000 -0.00007 0.00006 -0.00001 -3.11091 D15 -3.11866 0.00001 0.00002 0.00009 0.00011 -3.11855 D16 0.05522 0.00000 -0.00013 -0.00001 -0.00013 0.05508 D17 -2.62649 0.00000 0.00045 0.00082 0.00127 -2.62523 D18 0.53807 0.00000 0.00031 0.00071 0.00102 0.53909 D19 0.48791 0.00000 0.00051 0.00090 0.00141 0.48932 D20 -2.63071 0.00000 0.00037 0.00079 0.00116 -2.62955 D21 -3.12173 0.00000 -0.00005 -0.00009 -0.00014 -3.12187 D22 0.05328 0.00000 -0.00021 -0.00009 -0.00030 0.05298 D23 -0.00128 0.00000 0.00008 0.00000 0.00008 -0.00120 D24 -3.10946 0.00000 -0.00008 0.00001 -0.00008 -3.10954 D25 3.13146 0.00000 0.00008 0.00009 0.00017 3.13163 D26 0.00959 0.00000 -0.00004 0.00000 -0.00004 0.00955 D27 -3.12754 0.00000 -0.00012 0.00011 -0.00001 -3.12755 D28 -0.01085 0.00000 -0.00009 -0.00001 -0.00009 -0.01094 D29 -0.02027 0.00000 0.00004 0.00010 0.00014 -0.02012 D30 3.09642 0.00000 0.00008 -0.00002 0.00006 3.09648 D31 3.11924 -0.00001 -0.00008 0.00012 0.00004 3.11928 D32 0.00187 0.00000 -0.00011 0.00023 0.00012 0.00199 D33 -3.12372 0.00000 0.00001 -0.00003 -0.00003 -3.12374 D34 0.01794 0.00000 0.00005 0.00001 0.00006 0.01800 D35 -0.00100 0.00000 0.00003 -0.00012 -0.00009 -0.00109 D36 3.14065 0.00000 0.00008 -0.00008 0.00000 3.14065 D37 -0.00235 0.00001 0.00016 -0.00030 -0.00013 -0.00248 D38 3.13922 0.00001 0.00023 -0.00018 0.00005 3.13927 D39 0.00219 -0.00001 -0.00017 0.00028 0.00011 0.00230 D40 3.14121 0.00000 -0.00016 0.00002 -0.00014 3.14107 D41 -3.13937 0.00000 -0.00025 0.00015 -0.00010 -3.13947 D42 -0.00036 0.00000 -0.00023 -0.00011 -0.00034 -0.00070 D43 -0.01776 0.00000 -0.00183 -0.00004 -0.00186 -0.01962 D44 3.12243 0.00000 -0.00187 -0.00012 -0.00200 3.12043 D45 3.12381 0.00000 -0.00175 0.00011 -0.00164 3.12216 D46 -0.01919 0.00000 -0.00179 0.00002 -0.00178 -0.02097 D47 -0.00079 0.00000 0.00009 -0.00010 -0.00001 -0.00081 D48 3.14072 0.00000 0.00003 -0.00016 -0.00013 3.14059 D49 -3.13976 0.00000 0.00008 0.00016 0.00023 -3.13953 D50 0.00175 0.00000 0.00002 0.00010 0.00012 0.00186 D51 3.14080 0.00000 -0.00008 0.00008 0.00000 3.14080 D52 -0.00197 0.00000 -0.00016 -0.00001 -0.00017 -0.00214 D53 0.00049 0.00000 -0.00004 0.00016 0.00012 0.00062 D54 3.14091 0.00000 -0.00012 0.00007 -0.00005 3.14086 D55 -3.14121 0.00000 0.00014 -0.00006 0.00007 -3.14114 D56 -0.00078 0.00000 0.00010 -0.00014 -0.00004 -0.00082 D57 -0.01535 0.00000 -0.00001 -0.00001 -0.00001 -0.01536 D58 3.12633 0.00000 0.00005 0.00005 0.00010 3.12643 D59 0.00017 0.00000 -0.00007 -0.00010 -0.00017 0.00001 D60 3.14111 0.00000 0.00001 -0.00009 -0.00007 3.14104 D61 -3.14023 0.00000 0.00002 -0.00001 0.00000 -3.14023 D62 0.00071 0.00000 0.00010 0.00000 0.00010 0.00081 D63 -0.00077 0.00001 0.00014 -0.00001 0.00014 -0.00064 D64 3.14068 0.00000 0.00005 -0.00002 0.00004 3.14072 D65 3.14147 0.00000 0.00006 -0.00002 0.00004 3.14151 D66 -0.00026 0.00000 -0.00003 -0.00003 -0.00006 -0.00032 D67 0.00089 0.00000 -0.00014 0.00008 -0.00006 0.00084 D68 -3.14057 0.00000 -0.00006 0.00009 0.00003 -3.14054 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003700 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-1.437089D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171618 -0.828823 -0.299783 2 6 0 6.006501 0.411667 0.253758 3 16 0 4.648811 -1.580991 -0.649682 4 6 0 3.761264 -0.203730 -0.017511 5 6 0 4.638397 0.766489 0.420347 6 1 0 6.833604 1.048419 0.548604 7 6 0 2.312173 -0.154327 -0.018531 8 6 0 1.518028 0.970614 -0.103705 9 6 0 0.138608 0.651771 -0.050490 10 16 0 -1.341002 1.574468 -0.122794 11 6 0 -2.312342 0.094042 0.003355 12 6 0 -1.515445 -1.028809 0.091193 13 6 0 -3.756984 0.177762 0.003688 14 6 0 -0.135503 -0.708922 0.060981 15 1 0 1.923134 1.967613 -0.229676 16 1 0 4.304972 1.692821 0.875035 17 16 0 1.343173 -1.631058 0.131705 18 6 0 -4.560969 1.296923 -0.062902 19 6 0 -5.953011 1.002088 -0.040234 20 6 0 -6.211918 -0.337982 0.043411 21 16 0 -4.749181 -1.270684 0.095348 22 1 0 -4.164352 2.304863 -0.125224 23 1 0 -6.728529 1.758946 -0.084028 24 1 0 -1.913758 -2.033541 0.175947 25 1 0 7.093618 -1.349085 -0.521588 26 1 0 -7.170028 -0.838616 0.078153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368389 0.000000 3 S 1.734107 2.574920 0.000000 4 C 2.506037 2.343798 1.756197 0.000000 5 C 2.326881 1.423151 2.579871 1.379278 0.000000 6 H 2.163798 1.084659 3.622569 3.365655 2.216950 7 C 3.928023 3.747339 2.809556 1.449934 2.540046 8 C 4.993228 4.537245 4.075609 2.533501 3.170647 9 C 6.217034 5.880679 5.068155 3.722447 4.525809 10 S 7.889651 7.448469 6.790611 5.404275 6.058138 11 C 8.539388 8.328669 7.189565 6.080937 6.995629 12 C 7.699597 7.660357 6.233126 5.341931 6.418816 13 C 9.984110 9.769487 8.612636 7.527951 8.426305 14 C 6.318568 6.246367 4.914795 3.930162 5.009601 15 H 5.086707 4.396426 4.494253 2.852800 3.039388 16 H 3.350112 2.218679 3.627786 2.165448 1.084437 17 S 4.913618 5.092568 3.397104 2.811884 4.085345 18 C 10.943643 10.609211 9.666786 8.456570 9.227308 19 C 12.264837 11.977686 10.928969 9.788854 10.604035 20 C 12.398010 12.243201 10.953579 9.974271 10.912894 21 S 10.936875 10.887612 9.432583 8.577809 9.611572 22 H 10.801978 10.352491 9.646075 8.313846 8.952800 23 H 13.158910 12.810553 11.870932 10.672033 11.421312 24 H 8.188466 8.289488 6.629765 5.965862 7.129560 25 H 1.081644 2.209804 2.459119 3.559567 3.375057 26 H 13.347002 13.236879 11.864478 10.950132 11.921928 6 7 8 9 10 6 H 0.000000 7 C 4.712916 0.000000 8 C 5.356016 1.379642 0.000000 9 C 6.733440 2.318448 1.416789 0.000000 10 S 8.218983 4.042930 2.922166 1.745234 0.000000 11 C 9.211756 4.631231 3.930848 2.514183 1.775127 12 C 8.615725 3.927775 3.638356 2.362269 2.617875 13 C 10.640278 6.078276 5.335344 3.924698 2.793520 14 C 7.203782 2.510979 2.362653 1.392497 2.588604 15 H 5.056022 2.167616 1.083506 2.224428 3.289463 16 H 2.629789 2.860361 3.040818 4.393060 5.734692 17 S 6.123580 1.772644 2.618146 2.587563 4.188671 18 C 11.413675 7.024825 6.087884 4.743669 3.232461 19 C 12.800250 8.345719 7.471374 6.101692 4.648125 20 C 13.128707 8.526294 7.841308 6.427877 5.235543 21 S 11.821361 7.149961 6.658900 5.254292 4.445015 22 H 11.089983 6.928519 5.836962 4.610180 2.916297 23 H 13.595460 9.241169 8.284175 6.955899 5.390825 24 H 9.281901 4.629013 4.569498 3.387386 3.665382 25 H 2.638360 4.954062 6.053333 7.252415 8.935827 26 H 14.138032 9.507352 8.876300 7.460159 6.311965 11 12 13 14 15 11 C 0.000000 12 C 1.379694 0.000000 13 C 1.447066 2.547149 0.000000 14 C 2.320926 1.416856 3.728889 0.000000 15 H 4.637221 4.572234 5.960013 3.389145 0.000000 16 H 6.863291 6.472938 8.249229 5.113597 2.639896 17 S 4.044161 2.921651 5.412931 1.744081 3.662974 18 C 2.551007 3.835099 1.379618 4.860402 6.520830 19 C 3.752455 4.881988 2.346056 6.064750 7.937366 20 C 3.923639 4.747250 2.508838 6.087752 8.459870 21 S 2.794481 3.242772 1.758082 4.647879 7.423745 22 H 2.886902 4.263439 2.169591 5.034799 6.097715 23 H 4.720408 5.914265 3.367183 7.041264 8.655405 24 H 2.171467 1.084124 2.883924 2.220366 5.558372 25 H 9.530491 8.636784 10.970084 7.280755 6.149765 26 H 4.946976 5.657796 3.561944 7.035742 9.521307 16 17 18 19 20 16 H 0.000000 17 S 4.513642 0.000000 18 C 8.924201 6.593166 0.000000 19 C 10.321872 7.758694 1.423103 0.000000 20 C 10.743404 7.665458 2.325908 1.367412 0.000000 21 S 9.558659 6.103112 2.579354 2.575477 1.735577 22 H 8.550121 6.774240 1.084958 2.214440 3.347475 23 H 11.075303 8.757343 2.216356 1.084519 2.163385 24 H 7.283344 3.282004 4.261075 5.057405 4.622409 25 H 4.356638 5.794300 11.959981 13.265528 13.355854 26 H 11.777896 8.550172 3.374554 2.209828 1.081582 21 22 23 24 25 21 S 0.000000 22 H 3.629768 0.000000 23 H 3.623348 2.621970 0.000000 24 H 2.937358 4.896696 6.134540 0.000000 25 H 11.859117 11.842733 14.174028 9.060235 0.000000 26 H 2.459162 4.353954 2.639803 5.391270 14.285373 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208109 -0.257253 -0.150047 2 6 0 5.956491 0.991009 0.350971 3 16 0 4.741399 -1.117679 -0.489983 4 6 0 3.759016 0.224213 0.074355 5 6 0 4.566295 1.264558 0.484706 6 1 0 6.737100 1.690033 0.631150 7 6 0 2.309888 0.181484 0.051801 8 6 0 1.448053 1.249557 -0.089173 9 6 0 0.090733 0.846155 -0.041819 10 16 0 -1.442613 1.669555 -0.171064 11 6 0 -2.320850 0.136563 0.001298 12 6 0 -1.456443 -0.929147 0.144886 13 6 0 -3.767718 0.128390 -0.021223 14 6 0 -0.099036 -0.523770 0.120479 15 1 0 1.791639 2.264545 -0.249589 16 1 0 4.168058 2.184981 0.897300 17 16 0 1.433369 -1.346731 0.248110 18 6 0 -4.639306 1.190803 -0.143530 19 6 0 -6.010242 0.809345 -0.127829 20 6 0 -6.185690 -0.540141 0.006044 21 16 0 -4.668227 -1.375388 0.115115 22 1 0 -4.305897 2.218660 -0.240908 23 1 0 -6.831010 1.513165 -0.212432 24 1 0 -1.792105 -1.953033 0.264525 25 1 0 7.164426 -0.726257 -0.338326 26 1 0 -7.110863 -1.098817 0.047926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831221 0.1095582 0.1016793 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8780447394 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000002 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2131.03069285 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010333 -0.000003836 -0.000004299 2 6 0.000007738 -0.000005763 0.000003711 3 16 0.000021828 -0.000013212 -0.000008145 4 6 -0.000010185 0.000021872 0.000022381 5 6 -0.000010782 -0.000004809 -0.000015453 6 1 -0.000002652 -0.000001903 0.000007437 7 6 0.000015559 0.000021554 -0.000012324 8 6 0.000012448 -0.000010007 0.000005666 9 6 -0.000008655 -0.000003898 0.000000015 10 16 0.000007959 0.000005956 0.000015529 11 6 -0.000005726 0.000000782 -0.000016853 12 6 -0.000004333 0.000006729 0.000009116 13 6 0.000006533 -0.000001518 -0.000006574 14 6 0.000004761 -0.000003937 -0.000001280 15 1 -0.000006077 0.000000463 0.000001920 16 1 0.000006236 -0.000004149 0.000008660 17 16 -0.000025960 -0.000016071 -0.000004582 18 6 0.000001209 0.000000438 0.000011798 19 6 0.000000858 0.000003000 -0.000007945 20 6 0.000001080 0.000006070 0.000001287 21 16 -0.000004117 -0.000003695 -0.000005696 22 1 -0.000001435 0.000003521 0.000005465 23 1 0.000001455 0.000003253 0.000002791 24 1 0.000000489 -0.000001581 -0.000006515 25 1 0.000001245 0.000000179 -0.000003987 26 1 0.000000856 0.000000561 -0.000002124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025960 RMS 0.000008940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028518 RMS 0.000004738 Search for a local minimum. Step number 21 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -3.20D-08 DEPred=-1.44D-08 R= 2.22D+00 Trust test= 2.22D+00 RLast= 4.54D-03 DXMaxT set to 1.27D-01 ITU= 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00000 0.00016 0.00292 0.01032 0.01644 Eigenvalues --- 0.01682 0.01709 0.01728 0.01784 0.01851 Eigenvalues --- 0.01943 0.01986 0.02026 0.02088 0.02095 Eigenvalues --- 0.02134 0.02168 0.02262 0.02364 0.03094 Eigenvalues --- 0.03446 0.04170 0.04525 0.12238 0.15737 Eigenvalues --- 0.15924 0.15971 0.15991 0.16000 0.16012 Eigenvalues --- 0.16050 0.16702 0.21759 0.22053 0.22469 Eigenvalues --- 0.23689 0.23735 0.24318 0.24538 0.24840 Eigenvalues --- 0.25004 0.25125 0.25167 0.27350 0.28664 Eigenvalues --- 0.28868 0.30246 0.30356 0.30978 0.31161 Eigenvalues --- 0.35353 0.35400 0.35409 0.35456 0.35475 Eigenvalues --- 0.35503 0.35636 0.35806 0.35811 0.38202 Eigenvalues --- 0.39514 0.40602 0.40876 0.41751 0.42590 Eigenvalues --- 0.44089 0.45833 0.46814 0.47385 0.49947 Eigenvalues --- 0.50137 0.60841 Eigenvalue 1 is 9.68D-10 Eigenvector: D44 D43 D46 D45 D18 1 0.48354 0.44736 0.43939 0.40321 0.23283 D20 D17 D19 D22 D42 1 0.20392 0.18428 0.15537 0.08890 0.06294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.09391886D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.33242 0.43840 0.24007 0.03437 -0.04527 Iteration 1 RMS(Cart)= 0.00106552 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58588 0.00000 -0.00001 0.00001 0.00000 2.58588 R2 3.27699 -0.00001 -0.00004 -0.00004 -0.00008 3.27691 R3 2.04401 0.00000 0.00001 0.00000 0.00001 2.04402 R4 2.68937 0.00000 0.00002 -0.00001 0.00001 2.68938 R5 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R6 3.31873 0.00002 0.00018 0.00003 0.00021 3.31894 R7 2.60646 -0.00001 -0.00005 0.00001 -0.00004 2.60641 R8 2.73998 0.00000 0.00000 -0.00008 -0.00008 2.73990 R9 2.04929 0.00000 0.00001 0.00000 0.00001 2.04930 R10 2.60715 -0.00001 -0.00007 0.00001 -0.00006 2.60709 R11 3.34981 0.00003 0.00025 0.00005 0.00030 3.35011 R12 2.67734 0.00000 0.00003 -0.00001 0.00002 2.67737 R13 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R14 3.29801 0.00000 -0.00003 -0.00003 -0.00005 3.29796 R15 2.63144 0.00000 -0.00003 0.00001 -0.00002 2.63142 R16 3.35450 0.00000 -0.00006 0.00002 -0.00003 3.35447 R17 2.60724 0.00000 -0.00001 -0.00002 -0.00003 2.60722 R18 2.73456 -0.00001 0.00004 -0.00004 0.00000 2.73456 R19 2.67747 0.00000 0.00003 0.00002 0.00005 2.67752 R20 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R21 2.60710 0.00000 -0.00001 -0.00002 -0.00003 2.60707 R22 3.32229 0.00000 -0.00004 0.00000 -0.00003 3.32226 R23 3.29584 0.00000 -0.00002 -0.00002 -0.00003 3.29581 R24 2.68928 0.00000 0.00000 0.00000 0.00001 2.68928 R25 2.05027 0.00000 0.00000 0.00000 0.00000 2.05028 R26 2.58404 0.00000 0.00001 0.00001 0.00002 2.58405 R27 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R28 3.27977 0.00000 -0.00001 -0.00001 -0.00002 3.27975 R29 2.04389 0.00000 0.00000 0.00000 0.00000 2.04390 A1 1.94859 0.00000 0.00004 0.00004 0.00008 1.94866 A2 2.24189 0.00000 -0.00004 -0.00003 -0.00007 2.24182 A3 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A4 1.97074 0.00000 -0.00001 -0.00002 -0.00003 1.97071 A5 2.15332 0.00000 0.00007 0.00005 0.00012 2.15344 A6 2.15900 -0.00001 -0.00006 -0.00003 -0.00009 2.15891 A7 1.60181 0.00000 -0.00002 -0.00003 -0.00005 1.60176 A8 1.92253 -0.00001 -0.00004 0.00002 -0.00002 1.92251 A9 2.13123 0.00001 0.00006 0.00002 0.00007 2.13131 A10 2.22916 0.00000 -0.00002 -0.00004 -0.00006 2.22910 A11 1.98100 0.00000 0.00003 -0.00001 0.00003 1.98103 A12 2.16231 -0.00001 -0.00009 -0.00005 -0.00014 2.16217 A13 2.13939 0.00000 0.00005 0.00005 0.00011 2.13950 A14 2.21819 -0.00001 -0.00004 -0.00007 -0.00011 2.21807 A15 2.11517 0.00002 0.00010 0.00006 0.00016 2.11532 A16 1.94964 -0.00001 -0.00006 0.00001 -0.00005 1.94959 A17 1.95478 0.00001 0.00005 -0.00001 0.00004 1.95482 A18 2.14391 0.00000 0.00006 0.00006 0.00012 2.14403 A19 2.18397 -0.00001 -0.00012 -0.00006 -0.00018 2.18380 A20 2.35308 -0.00001 -0.00004 -0.00003 -0.00008 2.35300 A21 1.99827 0.00000 0.00000 0.00000 0.00000 1.99826 A22 1.93162 0.00000 0.00004 0.00004 0.00008 1.93170 A23 1.59084 0.00000 -0.00002 -0.00003 -0.00005 1.59079 A24 1.94679 0.00000 0.00004 0.00002 0.00006 1.94685 A25 2.09214 0.00000 -0.00001 0.00000 0.00000 2.09214 A26 2.24425 0.00000 -0.00003 -0.00003 -0.00006 2.24420 A27 1.95783 0.00000 -0.00002 -0.00001 -0.00003 1.95780 A28 2.14958 0.00000 -0.00003 0.00000 -0.00002 2.14956 A29 2.17577 0.00000 0.00005 0.00000 0.00005 2.17582 A30 2.25068 0.00000 0.00000 -0.00002 -0.00002 2.25067 A31 2.11270 0.00000 -0.00003 0.00001 -0.00003 2.11267 A32 1.91981 0.00000 0.00003 0.00001 0.00004 1.91985 A33 1.99769 0.00000 -0.00004 -0.00002 -0.00006 1.99763 A34 1.93157 0.00000 0.00003 0.00003 0.00005 1.93163 A35 2.35393 0.00000 0.00001 0.00000 0.00001 2.35393 A36 1.59036 0.00000 -0.00002 -0.00003 -0.00004 1.59031 A37 1.98363 0.00000 -0.00002 -0.00001 -0.00003 1.98360 A38 2.14524 0.00000 -0.00002 0.00001 -0.00001 2.14522 A39 2.15432 0.00000 0.00005 0.00000 0.00004 2.15436 A40 1.97058 0.00000 0.00000 0.00000 0.00000 1.97057 A41 2.15825 0.00000 0.00000 -0.00001 -0.00001 2.15825 A42 2.15435 0.00000 0.00000 0.00001 0.00001 2.15436 A43 1.94863 0.00000 0.00001 0.00000 0.00001 1.94864 A44 2.24376 0.00000 -0.00003 0.00002 -0.00001 2.24375 A45 2.09079 0.00000 0.00003 -0.00002 0.00000 2.09079 A46 1.60213 0.00000 -0.00001 0.00000 -0.00002 1.60212 D1 0.01383 0.00000 -0.00004 0.00007 0.00002 0.01386 D2 3.13887 0.00000 -0.00011 -0.00002 -0.00013 3.13874 D3 -3.12468 0.00000 -0.00009 0.00004 -0.00005 -3.12473 D4 0.00036 0.00000 -0.00016 -0.00004 -0.00020 0.00016 D5 -0.01237 0.00000 0.00001 -0.00003 -0.00002 -0.01239 D6 3.12644 0.00000 0.00005 -0.00001 0.00005 3.12649 D7 -0.00810 0.00000 0.00007 -0.00009 -0.00001 -0.00811 D8 3.10097 0.00000 -0.00003 -0.00027 -0.00030 3.10067 D9 -3.13308 0.00000 0.00014 0.00000 0.00014 -3.13294 D10 -0.02401 0.00000 0.00004 -0.00018 -0.00015 -0.02416 D11 0.00769 0.00000 0.00003 -0.00002 0.00001 0.00770 D12 3.12649 0.00000 -0.00008 -0.00015 -0.00022 3.12627 D13 -0.00136 0.00000 -0.00006 0.00006 0.00000 -0.00136 D14 -3.11091 0.00000 0.00004 0.00024 0.00029 -3.11062 D15 -3.11855 0.00000 0.00005 0.00020 0.00025 -3.11830 D16 0.05508 0.00000 0.00016 0.00038 0.00054 0.05562 D17 -2.62523 0.00000 0.00003 0.00052 0.00055 -2.62468 D18 0.53909 0.00000 0.00024 0.00074 0.00098 0.54007 D19 0.48932 0.00000 -0.00010 0.00037 0.00027 0.48960 D20 -2.62955 0.00000 0.00012 0.00058 0.00070 -2.62885 D21 -3.12187 0.00000 0.00022 0.00019 0.00041 -3.12146 D22 0.05298 0.00000 0.00027 0.00047 0.00074 0.05372 D23 -0.00120 0.00000 0.00002 0.00000 0.00002 -0.00117 D24 -3.10954 0.00000 0.00008 0.00027 0.00035 -3.10919 D25 3.13163 0.00000 -0.00020 -0.00020 -0.00040 3.13123 D26 0.00955 0.00000 -0.00002 -0.00001 -0.00003 0.00951 D27 -3.12755 0.00000 -0.00010 0.00012 0.00002 -3.12753 D28 -0.01094 0.00000 -0.00002 0.00002 0.00000 -0.01094 D29 -0.02012 0.00000 -0.00015 -0.00016 -0.00031 -0.02043 D30 3.09648 0.00000 -0.00007 -0.00026 -0.00033 3.09616 D31 3.11928 0.00000 -0.00018 -0.00010 -0.00028 3.11900 D32 0.00199 -0.00001 -0.00026 -0.00001 -0.00027 0.00172 D33 -3.12374 0.00000 0.00011 0.00005 0.00016 -3.12358 D34 0.01800 0.00000 0.00000 -0.00003 -0.00003 0.01797 D35 -0.00109 0.00000 0.00017 -0.00002 0.00015 -0.00094 D36 3.14065 0.00000 0.00006 -0.00010 -0.00004 3.14061 D37 -0.00248 0.00001 0.00029 0.00004 0.00033 -0.00215 D38 3.13927 0.00000 0.00012 -0.00010 0.00002 3.13929 D39 0.00230 -0.00001 -0.00024 -0.00006 -0.00031 0.00199 D40 3.14107 0.00000 0.00012 -0.00006 0.00006 3.14113 D41 -3.13947 0.00000 -0.00006 0.00010 0.00004 -3.13943 D42 -0.00070 0.00000 0.00030 0.00010 0.00040 -0.00029 D43 -0.01962 0.00000 0.00214 -0.00019 0.00195 -0.01767 D44 3.12043 0.00000 0.00220 0.00004 0.00223 3.12267 D45 3.12216 0.00000 0.00194 -0.00036 0.00158 3.12375 D46 -0.02097 0.00000 0.00200 -0.00014 0.00186 -0.01911 D47 -0.00081 0.00000 0.00005 0.00006 0.00011 -0.00070 D48 3.14059 0.00000 0.00019 0.00016 0.00036 3.14094 D49 -3.13953 0.00000 -0.00032 0.00005 -0.00027 -3.13979 D50 0.00186 0.00000 -0.00017 0.00016 -0.00002 0.00185 D51 3.14080 0.00000 0.00001 -0.00009 -0.00008 3.14072 D52 -0.00214 0.00000 0.00016 -0.00001 0.00016 -0.00198 D53 0.00062 0.00000 -0.00004 -0.00029 -0.00033 0.00028 D54 3.14086 0.00000 0.00011 -0.00021 -0.00010 3.14076 D55 -3.14114 0.00000 -0.00009 0.00026 0.00017 -3.14097 D56 -0.00082 0.00000 -0.00004 0.00044 0.00040 -0.00042 D57 -0.01536 0.00000 0.00001 0.00003 0.00003 -0.01533 D58 3.12643 0.00000 -0.00013 -0.00008 -0.00021 3.12622 D59 0.00001 0.00000 0.00014 -0.00007 0.00006 0.00007 D60 3.14104 0.00000 0.00007 0.00008 0.00015 3.14119 D61 -3.14023 0.00000 -0.00002 -0.00016 -0.00018 -3.14041 D62 0.00081 0.00000 -0.00009 0.00000 -0.00009 0.00072 D63 -0.00064 0.00000 -0.00017 0.00041 0.00025 -0.00039 D64 3.14072 0.00000 0.00000 0.00009 0.00008 3.14080 D65 3.14151 0.00000 -0.00010 0.00026 0.00016 -3.14152 D66 -0.00032 0.00000 0.00007 -0.00007 0.00000 -0.00032 D67 0.00084 0.00000 0.00012 -0.00049 -0.00037 0.00047 D68 -3.14054 0.00000 -0.00002 -0.00020 -0.00022 -3.14077 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005356 0.001800 NO RMS Displacement 0.001066 0.001200 YES Predicted change in Energy=-2.077226D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171738 -0.828113 -0.300597 2 6 0 6.006326 0.411783 0.254186 3 16 0 4.649210 -1.580382 -0.651289 4 6 0 3.761238 -0.203918 -0.017680 5 6 0 4.638118 0.766062 0.421140 6 1 0 6.833192 1.048475 0.549817 7 6 0 2.312182 -0.154686 -0.018857 8 6 0 1.518062 0.970276 -0.103484 9 6 0 0.138620 0.651499 -0.050110 10 16 0 -1.340850 1.574411 -0.121845 11 6 0 -2.312292 0.094005 0.003504 12 6 0 -1.515553 -1.028960 0.091108 13 6 0 -3.756929 0.177839 0.003910 14 6 0 -0.135551 -0.709207 0.060951 15 1 0 1.923028 1.967329 -0.229488 16 1 0 4.304585 1.691773 0.877021 17 16 0 1.343018 -1.631533 0.131036 18 6 0 -4.560808 1.296971 -0.064135 19 6 0 -5.952871 1.002252 -0.040975 20 6 0 -6.211853 -0.337693 0.044575 21 16 0 -4.749179 -1.270384 0.098142 22 1 0 -4.164089 2.304772 -0.128058 23 1 0 -6.728341 1.759096 -0.085871 24 1 0 -1.914028 -2.033675 0.175327 25 1 0 7.093905 -1.347854 -0.522953 26 1 0 -7.169996 -0.838220 0.080005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368389 0.000000 3 S 1.734066 2.574950 0.000000 4 C 2.506028 2.343805 1.756306 0.000000 5 C 2.326863 1.423158 2.579928 1.379255 0.000000 6 H 2.163864 1.084657 3.622612 3.365627 2.216904 7 C 3.927984 3.747284 2.809676 1.449892 2.539952 8 C 4.992971 4.536999 4.075541 2.533363 3.170440 9 C 6.216953 5.880479 5.068345 3.722384 4.525559 10 S 7.889427 7.448094 6.790718 5.404128 6.057749 11 C 8.539411 8.328458 7.189912 6.080869 6.995304 12 C 7.699885 7.660353 6.233741 5.342008 6.418621 13 C 9.984142 9.769264 8.613002 7.527884 8.425966 14 C 6.318762 6.246328 4.915300 3.930199 5.009399 15 H 5.086363 4.396247 4.494022 2.852751 3.039420 16 H 3.350055 2.218608 3.627877 2.165493 1.084441 17 S 4.914095 5.092813 3.397875 2.812114 4.085378 18 C 10.943466 10.608921 9.666869 8.456434 9.227004 19 C 12.264738 11.977402 10.929163 9.788733 10.603697 20 C 12.398104 12.242938 10.954049 9.974182 10.912467 21 S 10.937140 10.887375 9.433317 8.577760 9.611077 22 H 10.801577 10.352143 9.645851 8.313634 8.952547 23 H 13.158716 12.810255 11.870994 10.671895 11.421015 24 H 8.188987 8.289662 6.630601 5.966063 7.129486 25 H 1.081649 2.209773 2.459079 3.559573 3.375032 26 H 13.347166 13.236628 11.865043 10.950057 11.921479 6 7 8 9 10 6 H 0.000000 7 C 4.712803 0.000000 8 C 5.355700 1.379612 0.000000 9 C 6.733111 2.318465 1.416801 0.000000 10 S 8.218436 4.042899 2.922105 1.745207 0.000000 11 C 9.211370 4.631210 3.930764 2.514089 1.775109 12 C 8.615549 3.927850 3.638355 2.362239 2.617901 13 C 10.639863 6.078256 5.335262 3.924612 2.793504 14 C 7.203597 2.511028 2.362654 1.392488 2.588643 15 H 5.055820 2.167661 1.083509 2.224342 3.289206 16 H 2.629590 2.860363 3.040832 4.392836 5.734322 17 S 6.123710 1.772801 2.618214 2.587590 4.188696 18 C 11.413235 7.024768 6.087770 4.743571 3.232404 19 C 12.799788 8.345664 7.471263 6.101588 4.648079 20 C 13.128210 8.526235 7.841191 6.427750 5.235504 21 S 11.820847 7.149916 6.658793 5.254160 4.444992 22 H 11.089544 6.928416 5.836808 4.610065 2.916187 23 H 13.595009 9.241110 8.284064 6.955804 5.390776 24 H 9.281904 4.629164 4.569540 3.387380 3.665396 25 H 2.638409 4.954052 6.053074 7.252377 8.935637 26 H 14.137525 9.507297 8.876186 7.460031 6.311931 11 12 13 14 15 11 C 0.000000 12 C 1.379680 0.000000 13 C 1.447068 2.547102 0.000000 14 C 2.320916 1.416883 3.728872 0.000000 15 H 4.636978 4.572130 5.959754 3.389093 0.000000 16 H 6.862867 6.472562 8.248777 5.113265 2.640474 17 S 4.044136 2.921664 5.412896 1.744065 3.663086 18 C 2.550986 3.835053 1.379605 4.860381 6.520496 19 C 3.752427 4.881911 2.346025 6.064709 7.937046 20 C 3.923599 4.747130 2.508800 6.087671 8.459582 21 S 2.794447 3.242633 1.758064 4.647781 7.423509 22 H 2.886859 4.263396 2.169571 5.034771 6.097307 23 H 4.720382 5.914197 3.367154 7.041233 8.655067 24 H 2.171442 1.084125 2.883827 2.220423 5.558319 25 H 9.530616 8.637218 10.970229 7.281061 6.149351 26 H 4.946938 5.657670 3.561909 7.035654 9.521029 16 17 18 19 20 16 H 0.000000 17 S 4.513506 0.000000 18 C 8.923948 6.593132 0.000000 19 C 10.321510 7.758635 1.423107 0.000000 20 C 10.742772 7.665348 2.325917 1.367422 0.000000 21 S 9.557807 6.102981 2.579366 2.575481 1.735568 22 H 8.550111 6.774205 1.084959 2.214471 3.347500 23 H 11.075069 8.757297 2.216355 1.084519 2.163400 24 H 7.283027 3.282077 4.260984 5.057261 4.622201 25 H 4.356554 5.794901 11.959848 13.265507 13.356111 26 H 11.777186 8.550050 3.374563 2.209834 1.081583 21 22 23 24 25 21 S 0.000000 22 H 3.629771 0.000000 23 H 3.623353 2.622009 0.000000 24 H 2.937116 4.896625 6.134407 0.000000 25 H 11.859612 11.842299 14.173873 9.060949 0.000000 26 H 2.459156 4.353983 2.639815 5.391048 14.285733 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208185 -0.256563 -0.150150 2 6 0 5.956213 0.991120 0.352129 3 16 0 4.741824 -1.117098 -0.491106 4 6 0 3.758957 0.224008 0.074596 5 6 0 4.565922 1.264127 0.486060 6 1 0 6.736534 1.690096 0.633224 7 6 0 2.309882 0.181098 0.051684 8 6 0 1.448077 1.249216 -0.088835 9 6 0 0.090724 0.845878 -0.041530 10 16 0 -1.442491 1.669521 -0.170406 11 6 0 -2.320836 0.136502 0.000983 12 6 0 -1.456593 -0.929341 0.144431 13 6 0 -3.767704 0.128441 -0.021676 14 6 0 -0.099116 -0.524085 0.120290 15 1 0 1.791540 2.264255 -0.249209 16 1 0 4.167533 2.183956 0.899839 17 16 0 1.433189 -1.347266 0.247483 18 6 0 -4.639148 1.190775 -0.145526 19 6 0 -6.010121 0.809444 -0.129545 20 6 0 -6.185696 -0.539852 0.006160 21 16 0 -4.668335 -1.375025 0.117049 22 1 0 -4.305593 2.218441 -0.244419 23 1 0 -6.830813 1.513209 -0.215343 24 1 0 -1.792421 -1.953246 0.263454 25 1 0 7.164673 -0.725048 -0.338877 26 1 0 -7.110924 -1.098401 0.048575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2830872 0.1095560 0.1016803 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8679755219 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000003 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2131.03069285 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024741 0.000004683 -0.000006593 2 6 -0.000008620 -0.000013326 0.000009559 3 16 -0.000017265 0.000019310 0.000005198 4 6 0.000013145 -0.000016711 -0.000009920 5 6 0.000012805 0.000000594 0.000003932 6 1 0.000004844 -0.000007708 0.000000282 7 6 -0.000021514 -0.000016657 0.000012393 8 6 -0.000022915 0.000005289 -0.000013311 9 6 0.000019310 -0.000005629 0.000004040 10 16 0.000003699 -0.000001803 0.000002474 11 6 -0.000028263 0.000004692 0.000013967 12 6 0.000019118 0.000006771 -0.000017306 13 6 0.000024445 -0.000002726 0.000019506 14 6 -0.000024833 -0.000005116 0.000000544 15 1 0.000010178 -0.000005243 0.000015754 16 1 -0.000007932 -0.000005680 -0.000004154 17 16 0.000020061 0.000026886 -0.000005458 18 6 -0.000008498 -0.000001570 -0.000002924 19 6 -0.000000237 -0.000000646 -0.000009688 20 6 -0.000004824 0.000017797 0.000016690 21 16 -0.000008708 -0.000006323 -0.000030348 22 1 -0.000005656 0.000003329 0.000001254 23 1 0.000000346 0.000001745 0.000000488 24 1 0.000005425 -0.000001229 -0.000005901 25 1 -0.000000491 -0.000002313 -0.000001119 26 1 0.000001639 0.000001583 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030348 RMS 0.000012175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027173 RMS 0.000007180 Search for a local minimum. Step number 22 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 3.22D-10 DEPred=-2.08D-08 R=-1.55D-02 Trust test=-1.55D-02 RLast= 4.51D-03 DXMaxT set to 6.37D-02 ITU= -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00000 0.00014 0.00844 0.01424 0.01629 Eigenvalues --- 0.01668 0.01725 0.01726 0.01759 0.01874 Eigenvalues --- 0.01962 0.02014 0.02019 0.02088 0.02105 Eigenvalues --- 0.02136 0.02242 0.02281 0.02288 0.03293 Eigenvalues --- 0.03385 0.04175 0.06672 0.10438 0.15822 Eigenvalues --- 0.15975 0.15990 0.15996 0.16005 0.16017 Eigenvalues --- 0.16503 0.16738 0.20636 0.22070 0.22260 Eigenvalues --- 0.23668 0.23719 0.24325 0.24624 0.24943 Eigenvalues --- 0.25005 0.25119 0.25576 0.27329 0.28630 Eigenvalues --- 0.28777 0.30241 0.30347 0.30975 0.31160 Eigenvalues --- 0.34737 0.35390 0.35422 0.35457 0.35466 Eigenvalues --- 0.35504 0.35513 0.35804 0.35817 0.37373 Eigenvalues --- 0.38161 0.40552 0.41009 0.41737 0.42738 Eigenvalues --- 0.43079 0.45639 0.46814 0.47366 0.49958 Eigenvalues --- 0.50079 0.53871 Eigenvalue 1 is 9.29D-10 Eigenvector: D44 D43 D46 D45 D18 1 0.49632 0.48876 0.47277 0.46521 0.12819 D20 D17 D19 D49 D42 1 0.11954 0.11026 0.10162 -0.05228 0.04679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.93800204D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.11127 0.29289 0.47627 0.14072 -0.02114 Iteration 1 RMS(Cart)= 0.00160546 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58588 -0.00001 -0.00001 -0.00001 -0.00002 2.58586 R2 3.27691 0.00001 0.00005 -0.00003 0.00002 3.27693 R3 2.04402 0.00000 0.00000 0.00001 0.00000 2.04402 R4 2.68938 0.00001 -0.00001 0.00003 0.00002 2.68940 R5 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R6 3.31894 -0.00002 -0.00011 0.00015 0.00005 3.31898 R7 2.60641 0.00000 0.00003 -0.00005 -0.00002 2.60639 R8 2.73990 0.00002 0.00006 0.00002 0.00008 2.73998 R9 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R10 2.60709 0.00001 0.00003 -0.00006 -0.00003 2.60706 R11 3.35011 -0.00003 -0.00015 0.00020 0.00005 3.35015 R12 2.67737 0.00000 -0.00002 0.00004 0.00002 2.67739 R13 2.04753 0.00000 0.00000 0.00000 -0.00001 2.04753 R14 3.29796 0.00001 0.00003 -0.00002 0.00002 3.29798 R15 2.63142 0.00000 0.00000 -0.00001 -0.00001 2.63141 R16 3.35447 0.00001 0.00001 -0.00004 -0.00003 3.35444 R17 2.60722 0.00001 0.00002 -0.00002 0.00000 2.60722 R18 2.73456 0.00000 0.00001 0.00003 0.00004 2.73460 R19 2.67752 -0.00001 -0.00004 0.00004 0.00000 2.67752 R20 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R21 2.60707 0.00001 0.00002 -0.00001 0.00001 2.60708 R22 3.32226 0.00001 0.00001 -0.00003 -0.00002 3.32224 R23 3.29581 0.00000 0.00002 -0.00001 0.00001 3.29581 R24 2.68928 0.00000 -0.00001 0.00001 0.00000 2.68929 R25 2.05028 0.00000 0.00000 0.00000 0.00000 2.05027 R26 2.58405 -0.00001 -0.00001 0.00000 -0.00001 2.58405 R27 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R28 3.27975 0.00001 0.00001 -0.00001 0.00000 3.27975 R29 2.04390 0.00000 0.00000 0.00000 0.00000 2.04389 A1 1.94866 -0.00001 -0.00005 0.00002 -0.00004 1.94863 A2 2.24182 0.00001 0.00005 -0.00003 0.00002 2.24184 A3 2.09269 0.00001 0.00000 0.00001 0.00002 2.09271 A4 1.97071 0.00000 0.00002 0.00000 0.00002 1.97073 A5 2.15344 -0.00001 -0.00007 0.00004 -0.00003 2.15341 A6 2.15891 0.00000 0.00005 -0.00004 0.00001 2.15892 A7 1.60176 0.00001 0.00004 -0.00001 0.00003 1.60179 A8 1.92251 -0.00001 -0.00001 -0.00004 -0.00004 1.92247 A9 2.13131 0.00000 -0.00003 0.00004 0.00001 2.13132 A10 2.22910 0.00001 0.00004 -0.00001 0.00003 2.22913 A11 1.98103 0.00000 0.00000 0.00003 0.00003 1.98106 A12 2.16217 0.00001 0.00006 -0.00005 0.00001 2.16219 A13 2.13950 -0.00001 -0.00005 0.00002 -0.00004 2.13946 A14 2.21807 0.00002 0.00008 -0.00003 0.00005 2.21812 A15 2.11532 -0.00001 -0.00008 0.00008 0.00000 2.11532 A16 1.94959 0.00000 0.00001 -0.00006 -0.00005 1.94954 A17 1.95482 0.00000 -0.00001 0.00004 0.00003 1.95485 A18 2.14403 -0.00001 -0.00006 0.00002 -0.00004 2.14399 A19 2.18380 0.00001 0.00008 -0.00007 0.00001 2.18381 A20 2.35300 0.00001 0.00005 -0.00003 0.00001 2.35302 A21 1.99826 0.00000 0.00000 0.00001 0.00001 1.99828 A22 1.93170 -0.00001 -0.00005 0.00002 -0.00003 1.93168 A23 1.59079 0.00001 0.00003 -0.00001 0.00002 1.59081 A24 1.94685 -0.00002 -0.00003 0.00003 -0.00001 1.94685 A25 2.09214 0.00001 0.00000 0.00000 -0.00001 2.09213 A26 2.24420 0.00001 0.00003 -0.00002 0.00001 2.24421 A27 1.95780 0.00001 0.00001 -0.00001 0.00000 1.95780 A28 2.14956 0.00000 0.00001 -0.00004 -0.00003 2.14953 A29 2.17582 -0.00001 -0.00003 0.00005 0.00003 2.17585 A30 2.25067 0.00000 0.00001 0.00001 0.00002 2.25069 A31 2.11267 0.00001 0.00001 -0.00004 -0.00003 2.11265 A32 1.91985 -0.00001 -0.00002 0.00002 0.00000 1.91985 A33 1.99763 0.00001 0.00004 -0.00002 0.00002 1.99764 A34 1.93163 -0.00001 -0.00004 0.00000 -0.00003 1.93159 A35 2.35393 0.00000 0.00000 0.00002 0.00002 2.35395 A36 1.59031 0.00001 0.00003 0.00000 0.00003 1.59035 A37 1.98360 0.00001 0.00001 -0.00002 0.00000 1.98360 A38 2.14522 0.00000 0.00001 -0.00003 -0.00002 2.14520 A39 2.15436 -0.00001 -0.00002 0.00004 0.00002 2.15439 A40 1.97057 0.00000 0.00000 0.00000 0.00000 1.97057 A41 2.15825 0.00000 0.00001 0.00000 0.00001 2.15825 A42 2.15436 0.00000 -0.00001 0.00000 -0.00001 2.15436 A43 1.94864 0.00000 0.00000 0.00000 0.00000 1.94864 A44 2.24375 0.00000 -0.00001 -0.00002 -0.00003 2.24373 A45 2.09079 0.00000 0.00001 0.00002 0.00002 2.09082 A46 1.60212 0.00000 0.00000 0.00000 0.00000 1.60212 D1 0.01386 0.00000 -0.00011 -0.00002 -0.00013 0.01373 D2 3.13874 0.00000 0.00006 -0.00011 -0.00006 3.13869 D3 -3.12473 0.00000 -0.00005 -0.00002 -0.00008 -3.12481 D4 0.00016 0.00000 0.00011 -0.00012 -0.00001 0.00015 D5 -0.01239 0.00000 0.00005 -0.00002 0.00003 -0.01236 D6 3.12649 0.00000 0.00000 -0.00002 -0.00001 3.12648 D7 -0.00811 0.00000 0.00012 0.00006 0.00018 -0.00793 D8 3.10067 0.00000 0.00032 -0.00011 0.00020 3.10087 D9 -3.13294 0.00000 -0.00004 0.00015 0.00011 -3.13283 D10 -0.02416 0.00000 0.00015 -0.00002 0.00013 -0.02402 D11 0.00770 0.00000 0.00002 0.00005 0.00007 0.00776 D12 3.12627 0.00000 0.00020 -0.00010 0.00010 3.12637 D13 -0.00136 0.00000 -0.00008 -0.00007 -0.00015 -0.00151 D14 -3.11062 0.00000 -0.00027 0.00010 -0.00017 -3.11080 D15 -3.11830 0.00000 -0.00028 0.00009 -0.00018 -3.11849 D16 0.05562 0.00000 -0.00047 0.00027 -0.00021 0.05541 D17 -2.62468 0.00000 -0.00129 0.00095 -0.00034 -2.62502 D18 0.54007 -0.00001 -0.00160 0.00121 -0.00039 0.53967 D19 0.48960 0.00000 -0.00107 0.00076 -0.00030 0.48929 D20 -2.62885 0.00000 -0.00138 0.00103 -0.00035 -2.62920 D21 -3.12146 0.00000 -0.00028 0.00031 0.00002 -3.12143 D22 0.05372 -0.00001 -0.00060 0.00034 -0.00026 0.05346 D23 -0.00117 0.00000 0.00000 0.00006 0.00007 -0.00110 D24 -3.10919 0.00000 -0.00031 0.00009 -0.00021 -3.10940 D25 3.13123 0.00000 0.00027 -0.00025 0.00002 3.13125 D26 0.00951 0.00000 0.00000 -0.00002 -0.00003 0.00949 D27 -3.12753 0.00000 -0.00012 -0.00010 -0.00023 -3.12776 D28 -0.01094 0.00000 0.00000 -0.00009 -0.00009 -0.01103 D29 -0.02043 0.00000 0.00019 -0.00013 0.00007 -0.02037 D30 3.09616 0.00000 0.00032 -0.00012 0.00020 3.09636 D31 3.11900 0.00000 0.00018 -0.00033 -0.00015 3.11884 D32 0.00172 0.00000 0.00006 -0.00035 -0.00029 0.00144 D33 -3.12358 0.00000 -0.00012 0.00028 0.00015 -3.12343 D34 0.01797 0.00000 0.00000 0.00007 0.00007 0.01804 D35 -0.00094 0.00000 -0.00003 0.00029 0.00026 -0.00068 D36 3.14061 0.00000 0.00009 0.00008 0.00017 3.14078 D37 -0.00215 0.00000 -0.00008 0.00034 0.00025 -0.00189 D38 3.13929 0.00000 0.00008 0.00016 0.00024 3.13953 D39 0.00199 0.00000 0.00008 -0.00023 -0.00016 0.00184 D40 3.14113 0.00000 -0.00006 0.00026 0.00020 3.14133 D41 -3.13943 0.00000 -0.00010 -0.00004 -0.00014 -3.13957 D42 -0.00029 0.00000 -0.00024 0.00046 0.00022 -0.00008 D43 -0.01767 0.00000 -0.00116 0.00481 0.00365 -0.01402 D44 3.12267 0.00000 -0.00132 0.00479 0.00347 3.12614 D45 3.12375 0.00001 -0.00096 0.00460 0.00363 3.12738 D46 -0.01911 0.00000 -0.00113 0.00458 0.00345 -0.01566 D47 -0.00070 0.00000 -0.00003 -0.00003 -0.00007 -0.00076 D48 3.14094 0.00000 -0.00019 0.00024 0.00005 3.14099 D49 -3.13979 0.00000 0.00011 -0.00054 -0.00043 -3.14022 D50 0.00185 0.00000 -0.00005 -0.00026 -0.00031 0.00154 D51 3.14072 0.00000 0.00005 0.00008 0.00013 3.14085 D52 -0.00198 0.00000 -0.00008 0.00035 0.00026 -0.00172 D53 0.00028 0.00001 0.00020 0.00009 0.00029 0.00057 D54 3.14076 0.00001 0.00007 0.00036 0.00043 3.14119 D55 -3.14097 -0.00001 -0.00016 -0.00018 -0.00034 -3.14131 D56 -0.00042 -0.00001 -0.00030 -0.00020 -0.00049 -0.00091 D57 -0.01533 0.00000 0.00000 -0.00003 -0.00002 -0.01535 D58 3.12622 0.00000 0.00016 -0.00029 -0.00013 3.12608 D59 0.00007 0.00000 0.00004 0.00011 0.00015 0.00022 D60 3.14119 0.00000 -0.00008 0.00006 -0.00002 3.14117 D61 -3.14041 0.00000 0.00018 -0.00017 0.00001 -3.14040 D62 0.00072 0.00000 0.00005 -0.00021 -0.00016 0.00056 D63 -0.00039 -0.00001 -0.00027 -0.00025 -0.00053 -0.00092 D64 3.14080 0.00000 -0.00010 0.00003 -0.00007 3.14073 D65 -3.14152 -0.00001 -0.00015 -0.00021 -0.00036 3.14131 D66 -0.00032 0.00000 0.00003 0.00007 0.00010 -0.00022 D67 0.00047 0.00001 0.00033 0.00026 0.00059 0.00105 D68 -3.14077 0.00001 0.00017 0.00001 0.00018 -3.14059 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009202 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-5.614405D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171823 -0.827918 -0.301334 2 6 0 6.006452 0.411515 0.254476 3 16 0 4.649230 -1.579815 -0.652602 4 6 0 3.761297 -0.203806 -0.017880 5 6 0 4.638252 0.765786 0.421613 6 1 0 6.833360 1.047898 0.550656 7 6 0 2.312199 -0.154555 -0.018891 8 6 0 1.518040 0.970457 -0.102227 9 6 0 0.138595 0.651618 -0.049060 10 16 0 -1.340900 1.574615 -0.119378 11 6 0 -2.312332 0.094052 0.003924 12 6 0 -1.515583 -1.029011 0.090199 13 6 0 -3.756991 0.177879 0.004247 14 6 0 -0.135583 -0.709207 0.060450 15 1 0 1.923009 1.967669 -0.226941 16 1 0 4.304757 1.691219 0.878080 17 16 0 1.343015 -1.631581 0.129396 18 6 0 -4.560910 1.296828 -0.066364 19 6 0 -5.952963 1.002130 -0.042235 20 6 0 -6.211890 -0.337594 0.046797 21 16 0 -4.749183 -1.270160 0.101690 22 1 0 -4.164206 2.304462 -0.132928 23 1 0 -6.728467 1.758838 -0.088804 24 1 0 -1.914077 -2.033843 0.172887 25 1 0 7.093963 -1.347530 -0.524107 26 1 0 -7.170024 -0.838028 0.083717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368381 0.000000 3 S 1.734078 2.574924 0.000000 4 C 2.506092 2.343825 1.756331 0.000000 5 C 2.326883 1.423170 2.579904 1.379244 0.000000 6 H 2.163840 1.084658 3.622586 3.365645 2.216920 7 C 3.928090 3.747355 2.809745 1.449935 2.539999 8 C 4.993144 4.537123 4.075677 2.533418 3.170492 9 C 6.217114 5.880606 5.068469 3.722458 4.525647 10 S 7.889631 7.448231 6.790907 5.404211 6.057816 11 C 8.539560 8.328608 7.190006 6.080967 6.995449 12 C 7.699996 7.660490 6.233783 5.342107 6.418786 13 C 9.984305 9.769443 8.613099 7.528003 8.426146 14 C 6.318888 6.246459 4.915367 3.930298 5.009546 15 H 5.086577 4.396349 4.494231 2.852773 3.039357 16 H 3.350075 2.218624 3.627852 2.165459 1.084439 17 S 4.914141 5.092889 3.397831 2.812173 4.085504 18 C 10.943551 10.609234 9.666717 8.456559 9.227389 19 C 12.264854 11.977665 10.929111 9.788857 10.604001 20 C 12.398305 12.243046 10.954277 9.974294 10.912540 21 S 10.937385 10.887380 9.433717 8.577860 9.611003 22 H 10.801558 10.352565 9.645430 8.313738 8.953117 23 H 13.158798 12.810592 11.870824 10.672026 11.421426 24 H 8.189073 8.289825 6.630578 5.966179 7.129713 25 H 1.081650 2.209776 2.459103 3.559639 3.375056 26 H 13.347406 13.236693 11.865377 10.950175 11.921484 6 7 8 9 10 6 H 0.000000 7 C 4.712873 0.000000 8 C 5.355826 1.379596 0.000000 9 C 6.733244 2.318486 1.416811 0.000000 10 S 8.218570 4.042927 2.922130 1.745215 0.000000 11 C 9.211536 4.631264 3.930789 2.514106 1.775092 12 C 8.615707 3.927911 3.638374 2.362247 2.617882 13 C 10.640067 6.078331 5.335304 3.924648 2.793501 14 C 7.203741 2.511089 2.362669 1.392483 2.588623 15 H 5.055906 2.167623 1.083506 2.224357 3.289250 16 H 2.629620 2.860371 3.040771 4.392865 5.734279 17 S 6.123802 1.772826 2.618183 2.587561 4.188673 18 C 11.413679 7.024841 6.087811 4.743621 3.232405 19 C 12.800143 8.345739 7.471311 6.101637 4.648097 20 C 13.128290 8.526307 7.841239 6.427783 5.235523 21 S 11.820756 7.149981 6.658832 5.254173 4.444999 22 H 11.090207 6.928462 5.836817 4.610100 2.916147 23 H 13.595495 9.241190 8.284118 6.955865 5.390802 24 H 9.282106 4.629245 4.569566 3.387392 3.665368 25 H 2.638391 4.954160 6.053260 7.252544 8.935863 26 H 14.137521 9.507377 8.876241 7.460066 6.311956 11 12 13 14 15 11 C 0.000000 12 C 1.379682 0.000000 13 C 1.447089 2.547132 0.000000 14 C 2.320917 1.416883 3.728897 0.000000 15 H 4.637008 4.572152 5.959798 3.389109 0.000000 16 H 6.863013 6.472770 8.248973 5.113431 2.640117 17 S 4.044145 2.921679 5.412936 1.744070 3.663054 18 C 2.551023 3.835108 1.379608 4.860430 6.520507 19 C 3.752457 4.881948 2.346027 6.064744 7.937084 20 C 3.923610 4.747130 2.508795 6.087675 8.459654 21 S 2.794437 3.242600 1.758055 4.647760 7.423590 22 H 2.886881 4.263453 2.169562 5.034819 6.097250 23 H 4.720420 5.914246 3.367159 7.041281 8.655098 24 H 2.171426 1.084123 2.883832 2.220438 5.558344 25 H 9.530758 8.637309 10.970379 7.281174 6.149603 26 H 4.946951 5.657670 3.561907 7.035659 9.521118 16 17 18 19 20 16 H 0.000000 17 S 4.513694 0.000000 18 C 8.924549 6.593196 0.000000 19 C 10.321949 7.758685 1.423109 0.000000 20 C 10.742764 7.665365 2.325914 1.367418 0.000000 21 S 9.557530 6.102973 2.579364 2.575481 1.735570 22 H 8.551113 6.774270 1.084957 2.214485 3.347503 23 H 11.075715 8.757361 2.216362 1.084519 2.163393 24 H 7.283356 3.282127 4.261025 5.057273 4.622159 25 H 4.356580 5.794924 11.959859 13.265571 13.356333 26 H 11.777041 8.550068 3.374554 2.209816 1.081581 21 22 23 24 25 21 S 0.000000 22 H 3.629762 0.000000 23 H 3.623353 2.622038 0.000000 24 H 2.937024 4.896682 6.134433 0.000000 25 H 11.859920 11.842146 14.173869 9.060993 0.000000 26 H 2.459173 4.353978 2.639783 5.391002 14.286020 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208309 -0.256536 -0.150082 2 6 0 5.956308 0.990821 0.352969 3 16 0 4.741926 -1.116787 -0.491721 4 6 0 3.759015 0.224018 0.074696 5 6 0 4.566000 1.263856 0.486795 6 1 0 6.736634 1.689564 0.634629 7 6 0 2.309897 0.181130 0.051709 8 6 0 1.448056 1.249321 -0.087866 9 6 0 0.090698 0.845924 -0.040922 10 16 0 -1.442547 1.669686 -0.168801 11 6 0 -2.320871 0.136463 0.000683 12 6 0 -1.456615 -0.929505 0.143152 13 6 0 -3.767755 0.128389 -0.022304 14 6 0 -0.099146 -0.524189 0.119573 15 1 0 1.791519 2.264539 -0.247087 16 1 0 4.167588 2.183510 0.900934 17 16 0 1.433187 -1.347439 0.246044 18 6 0 -4.639163 1.190416 -0.149057 19 6 0 -6.010145 0.809150 -0.132272 20 6 0 -6.185763 -0.539761 0.007124 21 16 0 -4.668418 -1.374737 0.119746 22 1 0 -4.305550 2.217791 -0.250714 23 1 0 -6.830819 1.512697 -0.220006 24 1 0 -1.792453 -1.953565 0.260781 25 1 0 7.164800 -0.724947 -0.338981 26 1 0 -7.111020 -1.098148 0.050970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831222 0.1095520 0.1016785 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8589836216 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2131.03069288 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008112 -0.000000500 -0.000001638 2 6 -0.000010143 0.000001588 0.000001865 3 16 -0.000023847 0.000016567 0.000005638 4 6 -0.000001637 -0.000029896 -0.000021037 5 6 0.000017976 0.000004359 0.000016073 6 1 0.000002387 -0.000004325 -0.000001365 7 6 -0.000006118 -0.000038727 0.000004830 8 6 -0.000027295 0.000019634 0.000003826 9 6 0.000018136 0.000000634 0.000005515 10 16 0.000009420 0.000007400 -0.000004320 11 6 -0.000038128 0.000006420 0.000009161 12 6 0.000014940 0.000008045 -0.000021822 13 6 0.000037365 -0.000007324 -0.000013661 14 6 -0.000013195 -0.000007484 0.000001007 15 1 0.000006519 -0.000001517 0.000007870 16 1 -0.000003806 -0.000005188 0.000003159 17 16 0.000027626 0.000021949 -0.000008658 18 6 -0.000002850 -0.000004394 0.000001121 19 6 0.000002401 0.000004746 0.000024595 20 6 -0.000004506 0.000013205 -0.000036240 21 16 -0.000014309 -0.000004918 0.000029354 22 1 -0.000007971 0.000005486 0.000001597 23 1 0.000001164 0.000002515 0.000006352 24 1 0.000008265 -0.000003738 -0.000004215 25 1 -0.000002256 -0.000002688 -0.000000083 26 1 0.000001749 -0.000001851 -0.000008926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038727 RMS 0.000014114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036785 RMS 0.000007619 Search for a local minimum. Step number 23 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.78D-08 DEPred=-5.61D-08 R= 4.95D-01 Trust test= 4.95D-01 RLast= 7.34D-03 DXMaxT set to 6.37D-02 ITU= 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00000 0.00135 0.00283 0.01441 0.01544 Eigenvalues --- 0.01678 0.01705 0.01751 0.01756 0.01788 Eigenvalues --- 0.01958 0.02008 0.02019 0.02086 0.02105 Eigenvalues --- 0.02169 0.02221 0.02260 0.02315 0.02381 Eigenvalues --- 0.03524 0.04209 0.07582 0.11901 0.13686 Eigenvalues --- 0.15854 0.15982 0.15990 0.15999 0.16008 Eigenvalues --- 0.16028 0.16564 0.21620 0.21918 0.22478 Eigenvalues --- 0.23608 0.23677 0.24133 0.24511 0.24853 Eigenvalues --- 0.24992 0.25069 0.25461 0.27306 0.28704 Eigenvalues --- 0.28773 0.30241 0.30344 0.30973 0.31156 Eigenvalues --- 0.35345 0.35401 0.35441 0.35455 0.35458 Eigenvalues --- 0.35495 0.35795 0.35805 0.36788 0.37627 Eigenvalues --- 0.40053 0.40388 0.40981 0.41711 0.42650 Eigenvalues --- 0.45174 0.46128 0.46822 0.47436 0.49906 Eigenvalues --- 0.50169 0.83683 Eigenvalue 1 is 7.13D-11 Eigenvector: D44 D43 D46 D45 D18 1 0.50145 0.49969 0.47682 0.47506 0.08331 D20 D17 D49 D42 D19 1 0.06857 0.06005 -0.05765 0.04741 0.04531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.03678768D-08. DidBck=T Rises=F RFO-DIIS coefs: -0.81959 0.07525 0.53145 0.91724 0.29565 Iteration 1 RMS(Cart)= 0.00081657 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58586 0.00000 0.00001 -0.00001 0.00001 2.58587 R2 3.27693 0.00001 0.00004 -0.00004 0.00000 3.27694 R3 2.04402 0.00000 -0.00001 0.00001 0.00000 2.04402 R4 2.68940 -0.00001 -0.00004 0.00003 -0.00001 2.68939 R5 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R6 3.31898 -0.00003 -0.00021 0.00013 -0.00008 3.31890 R7 2.60639 0.00001 0.00007 -0.00003 0.00003 2.60643 R8 2.73998 -0.00001 -0.00003 0.00003 0.00000 2.73998 R9 2.04929 0.00000 0.00000 -0.00001 -0.00001 2.04928 R10 2.60706 0.00002 0.00008 -0.00004 0.00004 2.60710 R11 3.35015 -0.00004 -0.00027 0.00016 -0.00012 3.35004 R12 2.67739 -0.00001 -0.00005 0.00003 -0.00002 2.67736 R13 2.04753 0.00000 0.00001 -0.00002 -0.00001 2.04752 R14 3.29798 0.00000 0.00002 -0.00002 0.00001 3.29798 R15 2.63141 0.00000 0.00001 -0.00001 0.00001 2.63142 R16 3.35444 0.00001 0.00005 0.00002 0.00007 3.35451 R17 2.60722 0.00001 0.00002 -0.00001 0.00001 2.60723 R18 2.73460 -0.00001 -0.00004 -0.00002 -0.00006 2.73455 R19 2.67752 -0.00001 -0.00005 0.00002 -0.00004 2.67749 R20 2.04870 0.00000 0.00000 0.00000 0.00001 2.04870 R21 2.60708 0.00001 0.00002 0.00000 0.00002 2.60710 R22 3.32224 0.00001 0.00004 0.00002 0.00006 3.32231 R23 3.29581 0.00000 0.00001 -0.00002 -0.00001 3.29581 R24 2.68929 0.00000 -0.00002 0.00000 -0.00002 2.68927 R25 2.05027 0.00000 0.00000 0.00000 0.00000 2.05028 R26 2.58405 -0.00001 -0.00001 0.00000 -0.00001 2.58404 R27 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R28 3.27975 0.00000 0.00001 0.00000 0.00001 3.27976 R29 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 A1 1.94863 0.00000 -0.00002 -0.00001 -0.00003 1.94860 A2 2.24184 0.00000 0.00004 -0.00002 0.00002 2.24186 A3 2.09271 0.00000 -0.00002 0.00003 0.00001 2.09272 A4 1.97073 0.00000 -0.00001 0.00002 0.00001 1.97074 A5 2.15341 0.00000 -0.00005 0.00003 -0.00003 2.15338 A6 2.15892 0.00000 0.00006 -0.00004 0.00002 2.15894 A7 1.60179 0.00000 0.00000 0.00003 0.00003 1.60182 A8 1.92247 0.00001 0.00006 -0.00006 0.00000 1.92247 A9 2.13132 -0.00001 -0.00007 0.00008 0.00001 2.13133 A10 2.22913 0.00001 0.00001 -0.00003 -0.00001 2.22912 A11 1.98106 0.00000 -0.00004 0.00003 -0.00001 1.98105 A12 2.16219 0.00001 0.00007 -0.00005 0.00003 2.16221 A13 2.13946 0.00000 -0.00002 0.00000 -0.00003 2.13943 A14 2.21812 0.00001 0.00005 -0.00007 -0.00002 2.21810 A15 2.11532 -0.00002 -0.00012 0.00013 0.00001 2.11533 A16 1.94954 0.00001 0.00008 -0.00007 0.00001 1.94955 A17 1.95485 -0.00001 -0.00006 0.00004 -0.00002 1.95483 A18 2.14399 0.00000 -0.00003 0.00001 -0.00003 2.14397 A19 2.18381 0.00001 0.00009 -0.00005 0.00005 2.18386 A20 2.35302 0.00000 0.00005 -0.00004 0.00001 2.35303 A21 1.99828 0.00000 -0.00002 0.00003 0.00001 1.99829 A22 1.93168 0.00000 -0.00003 0.00001 -0.00002 1.93166 A23 1.59081 0.00000 0.00001 0.00001 0.00002 1.59083 A24 1.94685 -0.00001 -0.00003 -0.00002 -0.00005 1.94680 A25 2.09213 0.00001 0.00000 0.00003 0.00003 2.09216 A26 2.24421 0.00000 0.00003 -0.00001 0.00002 2.24423 A27 1.95780 0.00001 0.00002 0.00001 0.00003 1.95783 A28 2.14953 0.00001 0.00006 0.00000 0.00006 2.14959 A29 2.17585 -0.00001 -0.00007 -0.00001 -0.00009 2.17576 A30 2.25069 0.00000 -0.00002 -0.00001 -0.00003 2.25066 A31 2.11265 0.00002 0.00005 0.00002 0.00006 2.11271 A32 1.91985 -0.00001 -0.00003 -0.00001 -0.00004 1.91981 A33 1.99764 0.00000 0.00003 -0.00001 0.00002 1.99766 A34 1.93159 0.00000 0.00000 -0.00003 -0.00002 1.93157 A35 2.35395 0.00000 -0.00003 0.00004 0.00000 2.35395 A36 1.59035 0.00000 0.00000 0.00003 0.00002 1.59037 A37 1.98360 0.00001 0.00002 0.00001 0.00003 1.98363 A38 2.14520 0.00001 0.00004 0.00002 0.00006 2.14526 A39 2.15439 -0.00001 -0.00006 -0.00003 -0.00009 2.15430 A40 1.97057 0.00000 0.00000 -0.00001 0.00000 1.97057 A41 2.15825 0.00000 0.00000 -0.00001 -0.00001 2.15825 A42 2.15436 0.00000 0.00000 0.00001 0.00001 2.15437 A43 1.94864 0.00000 0.00000 0.00001 0.00001 1.94865 A44 2.24373 0.00000 0.00002 0.00002 0.00004 2.24377 A45 2.09082 0.00000 -0.00002 -0.00003 -0.00004 2.09077 A46 1.60212 0.00000 0.00001 0.00000 0.00000 1.60212 D1 0.01373 0.00000 0.00004 -0.00019 -0.00016 0.01357 D2 3.13869 0.00000 0.00017 -0.00017 -0.00001 3.13868 D3 -3.12481 0.00000 0.00003 -0.00004 -0.00001 -3.12482 D4 0.00015 0.00000 0.00015 -0.00002 0.00014 0.00029 D5 -0.01236 0.00000 0.00002 0.00003 0.00005 -0.01231 D6 3.12648 0.00000 0.00003 -0.00011 -0.00008 3.12640 D7 -0.00793 0.00000 -0.00010 0.00032 0.00022 -0.00771 D8 3.10087 0.00000 0.00019 -0.00016 0.00002 3.10090 D9 -3.13283 0.00000 -0.00023 0.00030 0.00007 -3.13276 D10 -0.02402 0.00000 0.00006 -0.00019 -0.00013 -0.02415 D11 0.00776 0.00000 -0.00008 0.00015 0.00007 0.00784 D12 3.12637 0.00000 0.00016 -0.00013 0.00003 3.12640 D13 -0.00151 0.00000 0.00012 -0.00029 -0.00017 -0.00168 D14 -3.11080 0.00000 -0.00017 0.00019 0.00002 -3.11078 D15 -3.11849 0.00000 -0.00014 0.00001 -0.00013 -3.11861 D16 0.05541 0.00000 -0.00042 0.00049 0.00006 0.05547 D17 -2.62502 0.00000 -0.00133 0.00116 -0.00016 -2.62518 D18 0.53967 0.00000 -0.00172 0.00150 -0.00022 0.53945 D19 0.48929 0.00000 -0.00104 0.00083 -0.00021 0.48908 D20 -2.62920 0.00000 -0.00144 0.00116 -0.00028 -2.62948 D21 -3.12143 0.00000 -0.00049 0.00040 -0.00008 -3.12152 D22 0.05346 0.00000 -0.00051 0.00047 -0.00004 0.05342 D23 -0.00110 0.00000 -0.00013 0.00010 -0.00003 -0.00113 D24 -3.10940 0.00000 -0.00015 0.00017 0.00002 -3.10938 D25 3.13125 0.00000 0.00039 -0.00030 0.00009 3.13134 D26 0.00949 0.00000 0.00005 -0.00002 0.00004 0.00953 D27 -3.12776 0.00000 0.00019 -0.00008 0.00011 -3.12765 D28 -0.01103 0.00000 0.00016 -0.00016 0.00000 -0.01103 D29 -0.02037 0.00000 0.00021 -0.00015 0.00005 -0.02031 D30 3.09636 0.00000 0.00018 -0.00023 -0.00005 3.09630 D31 3.11884 0.00000 0.00055 -0.00055 -0.00001 3.11884 D32 0.00144 0.00000 0.00058 -0.00048 0.00010 0.00153 D33 -3.12343 0.00000 -0.00044 0.00045 0.00001 -3.12341 D34 0.01804 0.00000 -0.00011 0.00015 0.00003 0.01808 D35 -0.00068 0.00000 -0.00046 0.00039 -0.00007 -0.00075 D36 3.14078 0.00000 -0.00013 0.00008 -0.00005 3.14073 D37 -0.00189 0.00000 -0.00057 0.00047 -0.00011 -0.00200 D38 3.13953 0.00000 -0.00029 0.00024 -0.00005 3.13949 D39 0.00184 0.00000 0.00042 -0.00033 0.00009 0.00193 D40 3.14133 0.00000 -0.00034 0.00022 -0.00011 3.14122 D41 -3.13957 0.00000 0.00010 -0.00008 0.00002 -3.13955 D42 -0.00008 0.00000 -0.00066 0.00048 -0.00018 -0.00026 D43 -0.01402 0.00000 -0.00697 0.00527 -0.00170 -0.01572 D44 3.12614 0.00001 -0.00697 0.00526 -0.00171 3.12443 D45 3.12738 0.00000 -0.00663 0.00500 -0.00162 3.12575 D46 -0.01566 0.00001 -0.00662 0.00499 -0.00163 -0.01729 D47 -0.00076 0.00000 0.00002 -0.00004 -0.00002 -0.00078 D48 3.14099 0.00000 -0.00041 0.00037 -0.00004 3.14095 D49 -3.14022 0.00000 0.00079 -0.00060 0.00019 -3.14003 D50 0.00154 0.00000 0.00036 -0.00019 0.00017 0.00170 D51 3.14085 0.00000 -0.00010 0.00004 -0.00006 3.14079 D52 -0.00172 0.00000 -0.00051 0.00042 -0.00009 -0.00181 D53 0.00057 -0.00001 -0.00010 0.00005 -0.00005 0.00052 D54 3.14119 0.00000 -0.00051 0.00042 -0.00009 3.14110 D55 -3.14131 0.00001 0.00025 -0.00017 0.00008 -3.14124 D56 -0.00091 0.00001 0.00025 -0.00018 0.00007 -0.00084 D57 -0.01535 0.00000 0.00003 -0.00007 -0.00004 -0.01539 D58 3.12608 0.00000 0.00045 -0.00047 -0.00002 3.12607 D59 0.00022 -0.00001 -0.00016 0.00015 -0.00001 0.00021 D60 3.14117 0.00000 -0.00010 0.00007 -0.00003 3.14114 D61 -3.14040 -0.00001 0.00025 -0.00022 0.00003 -3.14037 D62 0.00056 0.00000 0.00031 -0.00030 0.00001 0.00057 D63 -0.00092 0.00002 0.00035 -0.00029 0.00007 -0.00085 D64 3.14073 0.00001 -0.00003 -0.00004 -0.00008 3.14065 D65 3.14131 0.00001 0.00029 -0.00021 0.00008 3.14140 D66 -0.00022 0.00000 -0.00009 0.00003 -0.00006 -0.00028 D67 0.00105 -0.00002 -0.00035 0.00027 -0.00008 0.00097 D68 -3.14059 -0.00001 0.00000 0.00005 0.00005 -3.14054 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004657 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-5.971182D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171814 -0.828135 -0.300913 2 6 0 6.006458 0.411615 0.254201 3 16 0 4.649185 -1.580202 -0.651671 4 6 0 3.761291 -0.203840 -0.017786 5 6 0 4.638272 0.766068 0.421014 6 1 0 6.833393 1.048151 0.549979 7 6 0 2.312192 -0.154584 -0.018755 8 6 0 1.518043 0.970428 -0.102580 9 6 0 0.138608 0.651610 -0.049315 10 16 0 -1.340900 1.574550 -0.120179 11 6 0 -2.312359 0.094022 0.003833 12 6 0 -1.515559 -1.028978 0.090581 13 6 0 -3.756990 0.177812 0.004100 14 6 0 -0.135581 -0.709171 0.060750 15 1 0 1.923056 1.967560 -0.227742 16 1 0 4.304769 1.691770 0.876917 17 16 0 1.343029 -1.631486 0.130161 18 6 0 -4.560904 1.296855 -0.065245 19 6 0 -5.952960 1.002170 -0.041702 20 6 0 -6.211938 -0.337653 0.045612 21 16 0 -4.749269 -1.270333 0.099672 22 1 0 -4.164247 2.304598 -0.130463 23 1 0 -6.728428 1.758965 -0.087429 24 1 0 -1.913956 -2.033805 0.173845 25 1 0 7.093935 -1.347933 -0.523329 26 1 0 -7.170073 -0.838137 0.081824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368384 0.000000 3 S 1.734081 2.574904 0.000000 4 C 2.506098 2.343830 1.756286 0.000000 5 C 2.326889 1.423164 2.579875 1.379261 0.000000 6 H 2.163829 1.084659 3.622564 3.365657 2.216926 7 C 3.928100 3.747357 2.809716 1.449936 2.540008 8 C 4.993170 4.537118 4.075692 2.533428 3.170448 9 C 6.217115 5.880594 5.068444 3.722448 4.525625 10 S 7.889641 7.448238 6.790881 5.404212 6.057807 11 C 8.539581 8.328642 7.189980 6.080988 6.995496 12 C 7.699956 7.660472 6.233688 5.342073 6.418801 13 C 9.984294 9.769449 8.613039 7.527994 8.426167 14 C 6.318876 6.246458 4.915305 3.930285 5.009570 15 H 5.086572 4.396295 4.494231 2.852747 3.039221 16 H 3.350084 2.218630 3.627810 2.165456 1.084434 17 S 4.914099 5.092860 3.397729 2.812126 4.085521 18 C 10.943600 10.609187 9.666804 8.456552 9.227298 19 C 12.264883 11.977645 10.929144 9.788856 10.603963 20 C 12.398305 12.243125 10.954183 9.974328 10.912661 21 S 10.937371 10.887539 9.433530 8.577928 9.611249 22 H 10.801723 10.352516 9.645720 8.313790 8.952962 23 H 13.158834 12.810519 11.870909 10.672003 11.421306 24 H 8.188938 8.289722 6.630388 5.966064 7.129661 25 H 1.081649 2.209789 2.459110 3.559640 3.375065 26 H 13.347380 13.236788 11.865224 10.950204 11.921641 6 7 8 9 10 6 H 0.000000 7 C 4.712885 0.000000 8 C 5.355821 1.379619 0.000000 9 C 6.733242 2.318480 1.416800 0.000000 10 S 8.218593 4.042929 2.922127 1.745218 0.000000 11 C 9.211592 4.631284 3.930826 2.514154 1.775128 12 C 8.615714 3.927875 3.638362 2.362248 2.617878 13 C 10.640099 6.078321 5.335316 3.924669 2.793531 14 C 7.203758 2.511072 2.362668 1.392487 2.588612 15 H 5.055846 2.167625 1.083501 2.224368 3.289291 16 H 2.629653 2.860352 3.040657 4.392805 5.734241 17 S 6.123790 1.772764 2.618158 2.587541 4.188653 18 C 11.413605 7.024834 6.087820 4.743629 3.232424 19 C 12.800118 8.345738 7.471318 6.101651 4.648104 20 C 13.128424 8.526339 7.841278 6.427837 5.235553 21 S 11.821007 7.150046 6.658912 5.254275 4.445073 22 H 11.090074 6.928514 5.836883 4.610154 2.916224 23 H 13.595387 9.241169 8.284099 6.955852 5.390783 24 H 9.282028 4.629135 4.569512 3.387369 3.665388 25 H 2.638388 4.954164 6.053296 7.252546 8.935875 26 H 14.137691 9.507403 8.876276 7.460118 6.311983 11 12 13 14 15 11 C 0.000000 12 C 1.379689 0.000000 13 C 1.447059 2.547122 0.000000 14 C 2.320931 1.416865 3.728881 0.000000 15 H 4.637080 4.572159 5.959855 3.389115 0.000000 16 H 6.863051 6.472790 8.248990 5.113449 2.639865 17 S 4.044156 2.921662 5.412915 1.744067 3.663012 18 C 2.550987 3.835089 1.379618 4.860401 6.520582 19 C 3.752436 4.881965 2.346049 6.064741 7.937141 20 C 3.923621 4.747202 2.508823 6.087723 8.459719 21 S 2.794491 3.242717 1.758088 4.647853 7.423683 22 H 2.886896 4.263465 2.169605 5.034830 6.097402 23 H 4.720384 5.914246 3.367175 7.041256 8.655135 24 H 2.171468 1.084126 2.883893 2.220374 5.558314 25 H 9.530766 8.637245 10.970353 7.281144 6.149622 26 H 4.946957 5.657740 3.561927 7.035705 9.521174 16 17 18 19 20 16 H 0.000000 17 S 4.513710 0.000000 18 C 8.924337 6.593163 0.000000 19 C 10.321841 7.758681 1.423099 0.000000 20 C 10.742940 7.665421 2.325901 1.367413 0.000000 21 S 9.557917 6.103070 2.579367 2.575486 1.735573 22 H 8.550708 6.774273 1.084959 2.214428 3.347466 23 H 11.075465 8.757335 2.216347 1.084519 2.163393 24 H 7.283320 3.282030 4.261079 5.057386 4.622340 25 H 4.356596 5.794857 11.959934 13.265610 13.356295 26 H 11.777292 8.550125 3.374549 2.209832 1.081582 21 22 23 24 25 21 S 0.000000 22 H 3.629786 0.000000 23 H 3.623358 2.621945 0.000000 24 H 2.937243 4.896749 6.134534 0.000000 25 H 11.859833 11.842380 14.173939 9.060826 0.000000 26 H 2.459147 4.353946 2.639818 5.391183 14.285938 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208300 -0.256685 -0.150147 2 6 0 5.956354 0.990953 0.352243 3 16 0 4.741850 -1.117081 -0.491144 4 6 0 3.759024 0.224036 0.074541 5 6 0 4.566066 1.264155 0.485876 6 1 0 6.736732 1.689828 0.633434 7 6 0 2.309902 0.181157 0.051733 8 6 0 1.448066 1.249333 -0.088230 9 6 0 0.090719 0.845962 -0.041066 10 16 0 -1.442537 1.669648 -0.169328 11 6 0 -2.320888 0.136484 0.000920 12 6 0 -1.456581 -0.929402 0.143758 13 6 0 -3.767743 0.128374 -0.021983 14 6 0 -0.099134 -0.524089 0.119974 15 1 0 1.791572 2.264459 -0.247908 16 1 0 4.167679 2.184049 0.899495 17 16 0 1.433211 -1.347266 0.246747 18 6 0 -4.639183 1.190549 -0.147373 19 6 0 -6.010158 0.809274 -0.131050 20 6 0 -6.185781 -0.539808 0.006625 21 16 0 -4.668443 -1.374937 0.118259 22 1 0 -4.305654 2.218084 -0.247704 23 1 0 -6.830823 1.512945 -0.217855 24 1 0 -1.792320 -1.953430 0.261977 25 1 0 7.164759 -0.725266 -0.338781 26 1 0 -7.111020 -1.098274 0.049844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831178 0.1095528 0.1016775 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8597432128 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2131.03069286 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000001 -0.000002823 0.000008897 2 6 -0.000005529 0.000009662 -0.000015859 3 16 -0.000015631 -0.000000794 -0.000001641 4 6 0.000001557 -0.000007005 -0.000019750 5 6 0.000009699 -0.000013381 0.000031881 6 1 0.000000853 -0.000002745 -0.000000146 7 6 -0.000003869 -0.000010525 0.000000440 8 6 -0.000013232 0.000003555 0.000003492 9 6 0.000007101 0.000001796 0.000002476 10 16 0.000000177 0.000003680 -0.000002883 11 6 -0.000006304 0.000000780 0.000006490 12 6 0.000005606 -0.000000066 -0.000012403 13 6 0.000007385 0.000001638 -0.000006903 14 6 0.000000090 0.000000369 -0.000000638 15 1 0.000003895 0.000002385 0.000008265 16 1 -0.000001586 -0.000001357 0.000003723 17 16 0.000017625 0.000001816 -0.000008051 18 6 -0.000000145 -0.000000546 -0.000003851 19 6 -0.000001292 0.000002102 0.000019817 20 6 -0.000003253 0.000004650 -0.000022938 21 16 -0.000001870 0.000003106 0.000016343 22 1 -0.000000333 0.000001562 0.000003733 23 1 0.000000379 0.000002521 0.000004888 24 1 0.000000886 0.000000439 -0.000005835 25 1 -0.000002255 -0.000001914 -0.000001020 26 1 0.000000048 0.000001093 -0.000008527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031881 RMS 0.000008113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020633 RMS 0.000004897 Search for a local minimum. Step number 24 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 1.61D-08 DEPred=-5.97D-09 R=-2.70D+00 Trust test=-2.70D+00 RLast= 3.44D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00000 0.00323 0.00471 0.01520 0.01635 Eigenvalues --- 0.01669 0.01722 0.01735 0.01764 0.01927 Eigenvalues --- 0.01956 0.02009 0.02059 0.02064 0.02105 Eigenvalues --- 0.02147 0.02254 0.02261 0.02499 0.03102 Eigenvalues --- 0.03552 0.04162 0.05078 0.13253 0.14921 Eigenvalues --- 0.15855 0.15987 0.15990 0.15999 0.16012 Eigenvalues --- 0.16034 0.16609 0.21249 0.21870 0.22274 Eigenvalues --- 0.23633 0.23743 0.24025 0.24454 0.24740 Eigenvalues --- 0.24987 0.25038 0.25259 0.27288 0.28633 Eigenvalues --- 0.28781 0.30239 0.30351 0.30973 0.31154 Eigenvalues --- 0.35374 0.35396 0.35435 0.35454 0.35493 Eigenvalues --- 0.35496 0.35798 0.35804 0.36243 0.37951 Eigenvalues --- 0.39226 0.40639 0.40938 0.41803 0.42652 Eigenvalues --- 0.43416 0.46061 0.46828 0.47405 0.49805 Eigenvalues --- 0.50173 0.58556 Eigenvalue 1 is 1.21D-10 Eigenvector: D44 D43 D46 D45 D18 1 0.50007 0.49493 0.47522 0.47008 0.10962 D20 D17 D19 D49 D42 1 0.09629 0.08490 0.07157 -0.05447 0.04882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-7.68297076D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.27154 -0.26418 0.21189 0.46337 0.31739 Iteration 1 RMS(Cart)= 0.00180629 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58587 0.00000 0.00001 -0.00001 -0.00001 2.58586 R2 3.27694 0.00000 0.00002 -0.00004 -0.00002 3.27692 R3 2.04402 0.00000 -0.00001 0.00001 0.00000 2.04402 R4 2.68939 -0.00001 -0.00002 0.00004 0.00002 2.68941 R5 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R6 3.31890 -0.00001 -0.00008 0.00023 0.00015 3.31905 R7 2.60643 0.00000 0.00002 -0.00007 -0.00005 2.60638 R8 2.73998 -0.00001 -0.00003 0.00004 0.00001 2.73999 R9 2.04928 0.00000 0.00001 0.00000 0.00001 2.04929 R10 2.60710 0.00001 0.00003 -0.00009 -0.00006 2.60704 R11 3.35004 -0.00002 -0.00010 0.00029 0.00019 3.35023 R12 2.67736 -0.00001 -0.00002 0.00005 0.00003 2.67739 R13 2.04752 0.00000 0.00001 -0.00001 0.00000 2.04752 R14 3.29798 0.00000 0.00001 -0.00002 -0.00001 3.29797 R15 2.63142 0.00000 0.00001 -0.00002 -0.00001 2.63141 R16 3.35451 0.00000 -0.00001 -0.00006 -0.00006 3.35444 R17 2.60723 0.00000 0.00000 -0.00002 -0.00002 2.60721 R18 2.73455 0.00000 0.00000 0.00006 0.00006 2.73461 R19 2.67749 0.00000 -0.00001 0.00006 0.00005 2.67754 R20 2.04870 0.00000 0.00000 -0.00001 -0.00001 2.04869 R21 2.60710 0.00000 0.00000 -0.00002 -0.00002 2.60708 R22 3.32231 0.00000 -0.00001 -0.00005 -0.00007 3.32224 R23 3.29581 0.00000 0.00001 -0.00001 0.00000 3.29581 R24 2.68927 0.00000 0.00000 0.00003 0.00003 2.68930 R25 2.05028 0.00000 0.00000 -0.00001 -0.00001 2.05027 R26 2.58404 0.00000 0.00000 0.00000 0.00001 2.58404 R27 2.04944 0.00000 0.00000 0.00000 0.00000 2.04945 R28 3.27976 0.00000 0.00000 0.00000 0.00000 3.27975 R29 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 A1 1.94860 0.00000 0.00001 0.00001 0.00002 1.94862 A2 2.24186 0.00000 0.00001 -0.00003 -0.00003 2.24184 A3 2.09272 0.00000 -0.00002 0.00002 0.00000 2.09272 A4 1.97074 0.00000 -0.00001 0.00001 0.00000 1.97074 A5 2.15338 0.00000 -0.00001 0.00005 0.00004 2.15342 A6 2.15894 0.00000 0.00002 -0.00006 -0.00004 2.15890 A7 1.60182 -0.00001 -0.00002 0.00000 -0.00002 1.60180 A8 1.92247 0.00001 0.00005 -0.00007 -0.00002 1.92245 A9 2.13133 -0.00002 -0.00006 0.00007 0.00001 2.13135 A10 2.22912 0.00001 0.00002 -0.00001 0.00001 2.22912 A11 1.98105 0.00000 -0.00003 0.00004 0.00002 1.98107 A12 2.16221 0.00000 0.00003 -0.00008 -0.00005 2.16216 A13 2.13943 0.00000 0.00000 0.00003 0.00004 2.13947 A14 2.21810 0.00001 0.00004 -0.00004 0.00000 2.21810 A15 2.11533 -0.00002 -0.00009 0.00013 0.00004 2.11538 A16 1.94955 0.00001 0.00005 -0.00009 -0.00004 1.94951 A17 1.95483 -0.00001 -0.00003 0.00007 0.00004 1.95487 A18 2.14397 0.00000 0.00000 0.00004 0.00004 2.14400 A19 2.18386 0.00000 0.00003 -0.00011 -0.00007 2.18378 A20 2.35303 0.00000 0.00002 -0.00005 -0.00003 2.35300 A21 1.99829 0.00000 -0.00002 0.00002 0.00001 1.99829 A22 1.93166 0.00000 0.00000 0.00002 0.00002 1.93168 A23 1.59083 0.00000 -0.00001 -0.00001 -0.00001 1.59082 A24 1.94680 0.00000 0.00001 0.00003 0.00004 1.94684 A25 2.09216 0.00000 -0.00001 -0.00001 -0.00003 2.09213 A26 2.24423 0.00000 0.00000 -0.00002 -0.00002 2.24421 A27 1.95783 0.00000 -0.00001 -0.00002 -0.00003 1.95780 A28 2.14959 0.00000 0.00000 -0.00008 -0.00007 2.14952 A29 2.17576 0.00000 0.00001 0.00010 0.00010 2.17587 A30 2.25066 0.00000 0.00000 0.00003 0.00004 2.25070 A31 2.11271 0.00000 -0.00001 -0.00006 -0.00007 2.11264 A32 1.91981 0.00000 0.00000 0.00003 0.00003 1.91985 A33 1.99766 0.00000 0.00000 -0.00003 -0.00003 1.99764 A34 1.93157 0.00000 0.00002 -0.00001 0.00001 1.93158 A35 2.35395 0.00000 -0.00002 0.00004 0.00002 2.35397 A36 1.59037 -0.00001 -0.00002 0.00001 -0.00001 1.59036 A37 1.98363 0.00000 0.00000 -0.00002 -0.00002 1.98360 A38 2.14526 0.00000 -0.00001 -0.00006 -0.00007 2.14519 A39 2.15430 0.00000 0.00001 0.00008 0.00009 2.15439 A40 1.97057 0.00000 0.00000 -0.00001 0.00000 1.97057 A41 2.15825 0.00000 0.00000 0.00000 0.00001 2.15825 A42 2.15437 0.00000 -0.00001 0.00000 0.00000 2.15436 A43 1.94865 0.00000 -0.00001 0.00000 -0.00001 1.94864 A44 2.24377 0.00000 0.00000 -0.00002 -0.00003 2.24374 A45 2.09077 0.00000 0.00001 0.00003 0.00004 2.09081 A46 1.60212 0.00000 0.00000 0.00000 0.00000 1.60212 D1 0.01357 0.00001 0.00015 0.00011 0.00026 0.01383 D2 3.13868 0.00000 0.00011 -0.00012 -0.00001 3.13867 D3 -3.12482 0.00000 0.00005 0.00003 0.00008 -3.12474 D4 0.00029 0.00000 0.00002 -0.00020 -0.00019 0.00010 D5 -0.01231 0.00000 -0.00003 -0.00008 -0.00011 -0.01241 D6 3.12640 0.00000 0.00006 0.00000 0.00005 3.12645 D7 -0.00771 -0.00001 -0.00023 -0.00009 -0.00032 -0.00803 D8 3.10090 0.00000 0.00004 -0.00020 -0.00017 3.10073 D9 -3.13276 -0.00001 -0.00019 0.00014 -0.00005 -3.13281 D10 -0.02415 0.00000 0.00008 0.00003 0.00010 -0.02405 D11 0.00784 0.00000 -0.00010 0.00003 -0.00007 0.00776 D12 3.12640 0.00000 0.00005 -0.00016 -0.00011 3.12629 D13 -0.00168 0.00001 0.00020 0.00003 0.00023 -0.00145 D14 -3.11078 0.00000 -0.00006 0.00015 0.00008 -3.11070 D15 -3.11861 0.00001 0.00005 0.00022 0.00027 -3.11834 D16 0.05547 0.00000 -0.00022 0.00034 0.00012 0.05560 D17 -2.62518 0.00000 -0.00038 0.00087 0.00049 -2.62469 D18 0.53945 0.00000 -0.00054 0.00124 0.00070 0.54015 D19 0.48908 0.00000 -0.00020 0.00065 0.00045 0.48953 D20 -2.62948 0.00000 -0.00036 0.00102 0.00066 -2.62882 D21 -3.12152 0.00000 -0.00024 0.00050 0.00026 -3.12126 D22 0.05342 0.00000 -0.00020 0.00043 0.00024 0.05366 D23 -0.00113 0.00000 -0.00009 0.00016 0.00007 -0.00107 D24 -3.10938 0.00000 -0.00005 0.00009 0.00004 -3.10934 D25 3.13134 0.00000 0.00017 -0.00039 -0.00022 3.13112 D26 0.00953 0.00000 0.00004 -0.00007 -0.00004 0.00949 D27 -3.12765 0.00000 0.00013 -0.00025 -0.00012 -3.12777 D28 -0.01103 0.00000 0.00012 -0.00019 -0.00007 -0.01110 D29 -0.02031 0.00000 0.00009 -0.00018 -0.00009 -0.02040 D30 3.09630 0.00000 0.00008 -0.00012 -0.00004 3.09626 D31 3.11884 0.00000 0.00037 -0.00058 -0.00022 3.11862 D32 0.00153 0.00000 0.00038 -0.00065 -0.00027 0.00127 D33 -3.12341 0.00000 -0.00028 0.00045 0.00016 -3.12325 D34 0.01808 0.00000 -0.00009 0.00013 0.00004 0.01811 D35 -0.00075 0.00000 -0.00029 0.00050 0.00020 -0.00055 D36 3.14073 0.00000 -0.00010 0.00018 0.00007 3.14081 D37 -0.00200 0.00000 -0.00039 0.00067 0.00028 -0.00173 D38 3.13949 0.00000 -0.00024 0.00037 0.00014 3.13962 D39 0.00193 0.00000 0.00029 -0.00051 -0.00021 0.00172 D40 3.14122 0.00000 -0.00012 0.00033 0.00021 3.14143 D41 -3.13955 0.00000 0.00012 -0.00018 -0.00006 -3.13961 D42 -0.00026 0.00000 -0.00029 0.00065 0.00036 0.00010 D43 -0.01572 0.00000 -0.00332 0.00710 0.00378 -0.01194 D44 3.12443 0.00000 -0.00331 0.00706 0.00375 3.12818 D45 3.12575 0.00000 -0.00313 0.00675 0.00361 3.12937 D46 -0.01729 0.00001 -0.00313 0.00671 0.00358 -0.01370 D47 -0.00078 0.00000 0.00000 0.00001 0.00001 -0.00077 D48 3.14095 0.00000 -0.00026 0.00043 0.00018 3.14113 D49 -3.14003 0.00000 0.00042 -0.00084 -0.00042 -3.14045 D50 0.00170 0.00000 0.00016 -0.00041 -0.00025 0.00145 D51 3.14079 0.00000 -0.00002 0.00012 0.00009 3.14089 D52 -0.00181 0.00000 -0.00026 0.00050 0.00024 -0.00157 D53 0.00052 0.00000 -0.00003 0.00015 0.00012 0.00064 D54 3.14110 0.00000 -0.00027 0.00054 0.00026 3.14137 D55 -3.14124 0.00001 0.00013 -0.00026 -0.00013 -3.14137 D56 -0.00084 0.00001 0.00014 -0.00030 -0.00016 -0.00100 D57 -0.01539 0.00000 0.00003 -0.00003 0.00000 -0.01539 D58 3.12607 0.00000 0.00028 -0.00044 -0.00016 3.12590 D59 0.00021 -0.00001 -0.00014 0.00013 -0.00001 0.00020 D60 3.14114 0.00000 -0.00005 0.00010 0.00004 3.14119 D61 -3.14037 -0.00001 0.00011 -0.00026 -0.00015 -3.14052 D62 0.00057 0.00000 0.00019 -0.00029 -0.00010 0.00047 D63 -0.00085 0.00001 0.00024 -0.00035 -0.00011 -0.00097 D64 3.14065 0.00000 0.00005 0.00007 0.00012 3.14077 D65 3.14140 0.00001 0.00016 -0.00032 -0.00017 3.14123 D66 -0.00028 0.00000 -0.00004 0.00010 0.00007 -0.00022 D67 0.00097 -0.00001 -0.00022 0.00037 0.00015 0.00113 D68 -3.14054 -0.00001 -0.00005 -0.00001 -0.00005 -3.14060 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010358 0.001800 NO RMS Displacement 0.001806 0.001200 NO Predicted change in Energy=-2.411063D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171903 -0.827542 -0.302077 2 6 0 6.006451 0.411444 0.254703 3 16 0 4.649361 -1.579262 -0.653905 4 6 0 3.761319 -0.203831 -0.017991 5 6 0 4.638230 0.765445 0.422263 6 1 0 6.833309 1.047658 0.551387 7 6 0 2.312214 -0.154624 -0.018976 8 6 0 1.518053 0.970419 -0.101701 9 6 0 0.138605 0.651584 -0.048485 10 16 0 -1.340862 1.574670 -0.118177 11 6 0 -2.312343 0.094058 0.004187 12 6 0 -1.515627 -1.029064 0.089934 13 6 0 -3.757003 0.177919 0.004480 14 6 0 -0.135607 -0.709286 0.060369 15 1 0 1.922996 1.967685 -0.226051 16 1 0 4.304712 1.690440 0.879598 17 16 0 1.342977 -1.631722 0.128728 18 6 0 -4.560912 1.296771 -0.067734 19 6 0 -5.952973 1.002138 -0.043027 20 6 0 -6.211915 -0.337449 0.048019 21 16 0 -4.749215 -1.269958 0.104074 22 1 0 -4.164189 2.304287 -0.135944 23 1 0 -6.728467 1.758791 -0.090673 24 1 0 -1.914168 -2.033934 0.171930 25 1 0 7.094083 -1.346896 -0.525294 26 1 0 -7.170049 -0.837823 0.085744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368380 0.000000 3 S 1.734071 2.574912 0.000000 4 C 2.506120 2.343831 1.756365 0.000000 5 C 2.326893 1.423173 2.579906 1.379236 0.000000 6 H 2.163847 1.084658 3.622577 3.365641 2.216910 7 C 3.928125 3.747361 2.809802 1.449940 2.539993 8 C 4.993109 4.537090 4.075646 2.533399 3.170497 9 C 6.217139 5.880579 5.068543 3.722462 4.525615 10 S 7.889618 7.448163 6.790954 5.404197 6.057760 11 C 8.539648 8.328615 7.190161 6.081003 6.995428 12 C 7.700156 7.660539 6.234027 5.342173 6.418774 13 C 9.984394 9.769451 8.613253 7.528042 8.426130 14 C 6.319022 6.246493 4.915585 3.930351 5.009523 15 H 5.086480 4.396318 4.494103 2.852753 3.039438 16 H 3.350073 2.218612 3.627860 2.165457 1.084438 17 S 4.914350 5.092975 3.398153 2.812255 4.085495 18 C 10.943534 10.609285 9.666659 8.456584 9.227492 19 C 12.264888 11.977704 10.929149 9.788895 10.604060 20 C 12.398456 12.243040 10.954548 9.974348 10.912473 21 S 10.937620 10.887339 9.434163 8.577920 9.610839 22 H 10.801423 10.352650 9.645149 8.313738 8.953334 23 H 13.158775 12.810650 11.870754 10.672056 11.421542 24 H 8.189299 8.289929 6.630886 5.966281 7.129734 25 H 1.081651 2.209774 2.459105 3.559672 3.375065 26 H 13.347592 13.236668 11.865719 10.950229 11.921374 6 7 8 9 10 6 H 0.000000 7 C 4.712864 0.000000 8 C 5.355785 1.379586 0.000000 9 C 6.733185 2.318495 1.416815 0.000000 10 S 8.218462 4.042927 2.922120 1.745212 0.000000 11 C 9.211500 4.631297 3.930796 2.514111 1.775094 12 C 8.615709 3.927961 3.638389 2.362249 2.617877 13 C 10.640031 6.078366 5.335312 3.924656 2.793510 14 C 7.203731 2.511131 2.362683 1.392483 2.588623 15 H 5.055890 2.167617 1.083503 2.224343 3.289204 16 H 2.629580 2.860375 3.040862 4.392836 5.734236 17 S 6.123844 1.772867 2.618185 2.587548 4.188663 18 C 11.413747 7.024869 6.087814 4.743637 3.232413 19 C 12.800172 8.345777 7.471324 6.101659 4.648119 20 C 13.128205 8.526353 7.841259 6.427799 5.235550 21 S 11.820588 7.150028 6.658850 5.254178 4.445017 22 H 11.090378 6.928471 5.836801 4.610109 2.916133 23 H 13.595577 9.241223 8.284126 6.955886 5.390820 24 H 9.282163 4.629315 4.569591 3.387399 3.665360 25 H 2.638396 4.954204 6.053221 7.252582 8.935859 26 H 14.137394 9.507421 8.876261 7.460079 6.311983 11 12 13 14 15 11 C 0.000000 12 C 1.379678 0.000000 13 C 1.447092 2.547132 0.000000 14 C 2.320926 1.416893 3.728909 0.000000 15 H 4.636980 4.572141 5.959765 3.389109 0.000000 16 H 6.862958 6.472683 8.248928 5.113341 2.640435 17 S 4.044155 2.921697 5.412951 1.744068 3.663062 18 C 2.551030 3.835118 1.379606 4.860452 6.520449 19 C 3.752469 4.881957 2.346034 6.064768 7.937044 20 C 3.923618 4.747127 2.508803 6.087687 8.459641 21 S 2.794434 3.242580 1.758054 4.647756 7.423592 22 H 2.886881 4.263464 2.169552 5.034841 6.097150 23 H 4.720432 5.914258 3.367165 7.041307 8.655043 24 H 2.171412 1.084123 2.883813 2.220454 5.558342 25 H 9.530873 8.637513 10.970496 7.281344 6.149482 26 H 4.946955 5.657657 3.561912 7.035662 9.521111 16 17 18 19 20 16 H 0.000000 17 S 4.513585 0.000000 18 C 8.924780 6.593221 0.000000 19 C 10.322069 7.758711 1.423115 0.000000 20 C 10.742593 7.665380 2.325916 1.367418 0.000000 21 S 9.557144 6.102973 2.579356 2.575479 1.735571 22 H 8.551632 6.774296 1.084956 2.214492 3.347505 23 H 11.075971 8.757392 2.216367 1.084520 2.163396 24 H 7.283284 3.282169 4.261019 5.057260 4.622125 25 H 4.356572 5.795178 11.959817 13.265603 13.356543 26 H 11.776777 8.550072 3.374559 2.209821 1.081582 21 22 23 24 25 21 S 0.000000 22 H 3.629751 0.000000 23 H 3.623353 2.622048 0.000000 24 H 2.936963 4.896686 6.134427 0.000000 25 H 11.860258 11.841934 14.173816 9.061276 0.000000 26 H 2.459170 4.353986 2.639796 5.390955 14.286287 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208392 -0.256279 -0.150241 2 6 0 5.956266 0.990686 0.353717 3 16 0 4.742096 -1.116381 -0.492588 4 6 0 3.759030 0.223913 0.074870 5 6 0 4.565931 1.263477 0.487798 6 1 0 6.736514 1.689284 0.635953 7 6 0 2.309910 0.180987 0.051738 8 6 0 1.448075 1.249231 -0.087373 9 6 0 0.090705 0.845847 -0.040530 10 16 0 -1.442508 1.669724 -0.168003 11 6 0 -2.320889 0.136422 0.000499 12 6 0 -1.456675 -0.929625 0.142588 13 6 0 -3.767773 0.128386 -0.022694 14 6 0 -0.099184 -0.524332 0.119343 15 1 0 1.791527 2.264507 -0.246231 16 1 0 4.167464 2.182745 0.902738 17 16 0 1.433130 -1.347670 0.245446 18 6 0 -4.639118 1.190252 -0.151189 19 6 0 -6.010127 0.809078 -0.133980 20 6 0 -6.185823 -0.539610 0.007454 21 16 0 -4.668524 -1.374486 0.121449 22 1 0 -4.305436 2.217440 -0.254487 23 1 0 -6.830756 1.512529 -0.222915 24 1 0 -1.792565 -1.953747 0.259527 25 1 0 7.164935 -0.724459 -0.339460 26 1 0 -7.111104 -1.097901 0.052011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831264 0.1095486 0.1016781 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8496087831 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000002 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2131.03069290 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007058 0.000006267 -0.000005498 2 6 -0.000009456 -0.000001309 0.000013821 3 16 -0.000036883 0.000018864 0.000009110 4 6 0.000001612 -0.000043456 -0.000030528 5 6 0.000022577 0.000008461 0.000014505 6 1 0.000003505 -0.000005008 -0.000002277 7 6 -0.000012404 -0.000051633 0.000012772 8 6 -0.000034286 0.000024346 0.000005324 9 6 0.000017257 -0.000000136 0.000002257 10 16 0.000006339 0.000008479 -0.000008644 11 6 -0.000037432 0.000011405 0.000013370 12 6 0.000019889 0.000006355 -0.000027793 13 6 0.000038018 -0.000010638 -0.000022572 14 6 -0.000014067 -0.000004198 0.000003076 15 1 0.000009622 -0.000000162 0.000010471 16 1 -0.000006475 -0.000003113 -0.000000522 17 16 0.000041279 0.000025888 -0.000011281 18 6 -0.000005059 -0.000002774 0.000004724 19 6 0.000005500 0.000006059 0.000028406 20 6 -0.000002093 0.000012386 -0.000047085 21 16 -0.000015318 -0.000006422 0.000044611 22 1 -0.000009016 0.000006926 0.000001592 23 1 0.000001598 0.000002180 0.000007850 24 1 0.000010176 -0.000004961 -0.000003942 25 1 -0.000003468 -0.000002515 -0.000000817 26 1 0.000001526 -0.000001288 -0.000010931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051633 RMS 0.000017957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052528 RMS 0.000010445 Search for a local minimum. Step number 25 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -3.51D-08 DEPred=-2.41D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.58D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00000 0.00134 0.01256 0.01610 0.01651 Eigenvalues --- 0.01700 0.01723 0.01761 0.01780 0.01940 Eigenvalues --- 0.01986 0.02013 0.02049 0.02099 0.02129 Eigenvalues --- 0.02249 0.02264 0.02340 0.02575 0.03438 Eigenvalues --- 0.03788 0.04067 0.07839 0.13874 0.15561 Eigenvalues --- 0.15953 0.15989 0.15991 0.16001 0.16024 Eigenvalues --- 0.16340 0.16808 0.21661 0.21973 0.22995 Eigenvalues --- 0.23579 0.23816 0.24250 0.24674 0.24733 Eigenvalues --- 0.25000 0.25070 0.25954 0.27249 0.28719 Eigenvalues --- 0.28742 0.30302 0.30351 0.30972 0.31158 Eigenvalues --- 0.35379 0.35415 0.35437 0.35456 0.35482 Eigenvalues --- 0.35498 0.35792 0.35807 0.36805 0.37949 Eigenvalues --- 0.39904 0.40570 0.41022 0.41785 0.42583 Eigenvalues --- 0.45494 0.46638 0.46839 0.47576 0.49860 Eigenvalues --- 0.50206 2.62094 Eigenvalue 1 is 2.10D-11 Eigenvector: D43 D44 D45 D46 D18 1 0.50015 0.49453 0.47767 0.47205 0.09403 D20 D17 D49 D19 D42 1 0.07652 0.06372 -0.05626 0.04621 0.04504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.24556106D-08. DidBck=T Rises=F RFO-DIIS coefs: -0.88107 0.51710 0.28223 0.26182 0.81991 Iteration 1 RMS(Cart)= 0.00060215 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58586 0.00000 0.00002 -0.00001 0.00001 2.58587 R2 3.27692 0.00001 0.00007 -0.00008 -0.00001 3.27691 R3 2.04402 0.00000 -0.00001 0.00001 0.00000 2.04402 R4 2.68941 -0.00001 -0.00005 0.00002 -0.00003 2.68938 R5 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R6 3.31905 -0.00004 -0.00038 0.00040 0.00002 3.31907 R7 2.60638 0.00002 0.00010 -0.00008 0.00002 2.60640 R8 2.73999 -0.00002 -0.00004 0.00002 -0.00002 2.73997 R9 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R10 2.60704 0.00002 0.00014 -0.00011 0.00003 2.60707 R11 3.35023 -0.00005 -0.00050 0.00051 0.00001 3.35024 R12 2.67739 -0.00002 -0.00007 0.00003 -0.00004 2.67735 R13 2.04752 0.00000 0.00001 -0.00001 -0.00001 2.04752 R14 3.29797 0.00000 0.00004 -0.00004 0.00000 3.29797 R15 2.63141 0.00000 0.00003 -0.00002 0.00001 2.63142 R16 3.35444 0.00001 0.00009 -0.00002 0.00007 3.35451 R17 2.60721 0.00001 0.00004 -0.00002 0.00002 2.60723 R18 2.73461 -0.00001 -0.00009 0.00004 -0.00005 2.73456 R19 2.67754 -0.00002 -0.00010 0.00007 -0.00002 2.67752 R20 2.04869 0.00000 0.00001 -0.00001 0.00000 2.04870 R21 2.60708 0.00001 0.00003 -0.00002 0.00002 2.60709 R22 3.32224 0.00002 0.00008 -0.00003 0.00006 3.32230 R23 3.29581 0.00000 0.00002 -0.00003 -0.00001 3.29580 R24 2.68930 -0.00001 -0.00004 0.00004 0.00000 2.68929 R25 2.05027 0.00000 0.00001 -0.00001 0.00000 2.05027 R26 2.58404 -0.00001 -0.00001 0.00000 -0.00001 2.58403 R27 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R28 3.27975 0.00000 0.00001 0.00000 0.00001 3.27977 R29 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 A1 1.94862 0.00000 -0.00003 0.00000 -0.00003 1.94860 A2 2.24184 0.00000 0.00006 -0.00003 0.00002 2.24186 A3 2.09272 0.00000 -0.00003 0.00003 0.00000 2.09273 A4 1.97074 -0.00001 -0.00001 0.00004 0.00002 1.97077 A5 2.15342 0.00000 -0.00010 0.00010 0.00000 2.15342 A6 2.15890 0.00001 0.00012 -0.00014 -0.00003 2.15887 A7 1.60180 0.00000 0.00001 0.00001 0.00002 1.60182 A8 1.92245 0.00001 0.00011 -0.00014 -0.00003 1.92242 A9 2.13135 -0.00002 -0.00012 0.00013 0.00001 2.13136 A10 2.22912 0.00001 0.00002 0.00000 0.00002 2.22914 A11 1.98107 -0.00001 -0.00007 0.00008 0.00001 1.98107 A12 2.16216 0.00001 0.00016 -0.00020 -0.00004 2.16212 A13 2.13947 0.00000 -0.00008 0.00012 0.00004 2.13950 A14 2.21810 0.00001 0.00008 -0.00008 0.00000 2.21809 A15 2.11538 -0.00003 -0.00022 0.00025 0.00003 2.11541 A16 1.94951 0.00002 0.00016 -0.00019 -0.00003 1.94948 A17 1.95487 -0.00001 -0.00011 0.00012 0.00000 1.95488 A18 2.14400 0.00000 -0.00009 0.00011 0.00002 2.14402 A19 2.18378 0.00001 0.00020 -0.00023 -0.00003 2.18376 A20 2.35300 0.00001 0.00009 -0.00011 -0.00002 2.35298 A21 1.99829 -0.00001 -0.00004 0.00006 0.00003 1.99832 A22 1.93168 0.00000 -0.00005 0.00004 -0.00001 1.93167 A23 1.59082 0.00000 0.00002 0.00000 0.00002 1.59083 A24 1.94684 -0.00001 -0.00006 0.00001 -0.00005 1.94679 A25 2.09213 0.00001 0.00002 0.00001 0.00003 2.09216 A26 2.24421 0.00000 0.00004 -0.00002 0.00002 2.24423 A27 1.95780 0.00001 0.00003 0.00001 0.00004 1.95784 A28 2.14952 0.00001 0.00011 -0.00008 0.00003 2.14954 A29 2.17587 -0.00002 -0.00015 0.00008 -0.00007 2.17580 A30 2.25070 0.00000 -0.00004 0.00003 -0.00001 2.25069 A31 2.11264 0.00002 0.00009 -0.00003 0.00006 2.11270 A32 1.91985 -0.00001 -0.00005 0.00000 -0.00005 1.91980 A33 1.99764 0.00000 0.00006 -0.00005 0.00001 1.99764 A34 1.93158 0.00001 0.00000 -0.00003 -0.00003 1.93155 A35 2.35397 -0.00001 -0.00006 0.00008 0.00002 2.35399 A36 1.59036 -0.00001 -0.00001 0.00003 0.00002 1.59038 A37 1.98360 0.00001 0.00003 0.00001 0.00004 1.98364 A38 2.14519 0.00001 0.00008 -0.00005 0.00004 2.14523 A39 2.15439 -0.00001 -0.00012 0.00004 -0.00008 2.15432 A40 1.97057 0.00000 0.00001 -0.00001 -0.00001 1.97057 A41 2.15825 0.00000 0.00000 0.00000 -0.00001 2.15825 A42 2.15436 0.00000 -0.00001 0.00002 0.00001 2.15437 A43 1.94864 0.00000 0.00000 0.00000 0.00000 1.94864 A44 2.24374 0.00000 0.00003 0.00002 0.00005 2.24379 A45 2.09081 -0.00001 -0.00004 -0.00001 -0.00005 2.09076 A46 1.60212 0.00000 0.00000 0.00001 0.00001 1.60214 D1 0.01383 0.00000 -0.00015 0.00033 0.00017 0.01401 D2 3.13867 0.00000 0.00020 -0.00017 0.00003 3.13870 D3 -3.12474 0.00000 -0.00001 0.00016 0.00015 -3.12459 D4 0.00010 0.00000 0.00034 -0.00034 0.00001 0.00011 D5 -0.01241 0.00000 0.00011 -0.00013 -0.00002 -0.01243 D6 3.12645 0.00000 -0.00002 0.00002 0.00000 3.12645 D7 -0.00803 0.00000 0.00012 -0.00041 -0.00029 -0.00832 D8 3.10073 0.00000 0.00031 -0.00046 -0.00015 3.10058 D9 -3.13281 0.00000 -0.00023 0.00008 -0.00015 -3.13296 D10 -0.02405 0.00000 -0.00004 0.00003 -0.00001 -0.02406 D11 0.00776 0.00000 -0.00004 -0.00010 -0.00014 0.00762 D12 3.12629 0.00000 0.00024 -0.00036 -0.00012 3.12617 D13 -0.00145 0.00000 -0.00003 0.00030 0.00027 -0.00119 D14 -3.11070 0.00000 -0.00023 0.00036 0.00013 -3.11057 D15 -3.11834 0.00000 -0.00034 0.00058 0.00024 -3.11810 D16 0.05560 0.00000 -0.00053 0.00064 0.00011 0.05570 D17 -2.62469 0.00000 -0.00078 -0.00044 -0.00122 -2.62591 D18 0.54015 -0.00001 -0.00139 0.00019 -0.00121 0.53895 D19 0.48953 0.00000 -0.00044 -0.00075 -0.00120 0.48833 D20 -2.62882 0.00000 -0.00105 -0.00013 -0.00118 -2.63000 D21 -3.12126 -0.00001 -0.00073 0.00078 0.00004 -3.12122 D22 0.05366 0.00000 -0.00072 0.00076 0.00004 0.05370 D23 -0.00107 0.00000 -0.00018 0.00021 0.00003 -0.00104 D24 -3.10934 0.00000 -0.00016 0.00019 0.00003 -3.10931 D25 3.13112 0.00001 0.00060 -0.00061 -0.00001 3.13111 D26 0.00949 0.00000 0.00008 -0.00007 0.00000 0.00949 D27 -3.12777 0.00000 0.00030 -0.00020 0.00011 -3.12767 D28 -0.01110 0.00000 0.00023 -0.00028 -0.00006 -0.01116 D29 -0.02040 0.00000 0.00028 -0.00018 0.00010 -0.02030 D30 3.09626 0.00000 0.00020 -0.00026 -0.00006 3.09621 D31 3.11862 0.00000 0.00082 -0.00096 -0.00014 3.11848 D32 0.00127 0.00001 0.00090 -0.00087 0.00002 0.00129 D33 -3.12325 0.00000 -0.00063 0.00074 0.00011 -3.12314 D34 0.01811 0.00000 -0.00017 0.00023 0.00006 0.01817 D35 -0.00055 0.00000 -0.00069 0.00067 -0.00001 -0.00056 D36 3.14081 0.00000 -0.00022 0.00016 -0.00006 3.14074 D37 -0.00173 -0.00001 -0.00092 0.00089 -0.00002 -0.00175 D38 3.13962 0.00000 -0.00047 0.00050 0.00003 3.13966 D39 0.00172 0.00001 0.00069 -0.00067 0.00002 0.00174 D40 3.14143 0.00000 -0.00050 0.00051 0.00001 3.14143 D41 -3.13961 0.00000 0.00020 -0.00024 -0.00004 -3.13965 D42 0.00010 0.00000 -0.00100 0.00094 -0.00005 0.00005 D43 -0.01194 0.00000 -0.01034 0.01024 -0.00010 -0.01204 D44 3.12818 0.00001 -0.01031 0.01009 -0.00021 3.12797 D45 3.12937 0.00001 -0.00981 0.00977 -0.00004 3.12933 D46 -0.01370 0.00001 -0.00977 0.00963 -0.00015 -0.01385 D47 -0.00077 0.00000 -0.00001 0.00000 0.00000 -0.00078 D48 3.14113 0.00000 -0.00062 0.00068 0.00006 3.14119 D49 -3.14045 0.00000 0.00121 -0.00120 0.00001 -3.14044 D50 0.00145 0.00000 0.00059 -0.00052 0.00008 0.00153 D51 3.14089 -0.00001 -0.00017 0.00017 -0.00001 3.14088 D52 -0.00157 0.00000 -0.00074 0.00074 0.00001 -0.00156 D53 0.00064 -0.00001 -0.00020 0.00030 0.00010 0.00074 D54 3.14137 -0.00001 -0.00077 0.00088 0.00011 3.14148 D55 -3.14137 0.00002 0.00038 -0.00037 0.00001 -3.14136 D56 -0.00100 0.00002 0.00040 -0.00049 -0.00009 -0.00108 D57 -0.01539 0.00000 0.00005 -0.00009 -0.00004 -0.01543 D58 3.12590 0.00000 0.00065 -0.00075 -0.00010 3.12580 D59 0.00020 -0.00001 -0.00018 0.00013 -0.00006 0.00014 D60 3.14119 0.00000 -0.00014 0.00012 -0.00003 3.14116 D61 -3.14052 -0.00001 0.00038 -0.00045 -0.00007 -3.14059 D62 0.00047 0.00000 0.00042 -0.00046 -0.00004 0.00042 D63 -0.00097 0.00002 0.00049 -0.00050 -0.00001 -0.00098 D64 3.14077 0.00001 -0.00011 0.00009 -0.00002 3.14075 D65 3.14123 0.00001 0.00045 -0.00049 -0.00004 3.14119 D66 -0.00022 0.00000 -0.00015 0.00011 -0.00005 -0.00026 D67 0.00113 -0.00003 -0.00051 0.00057 0.00006 0.00119 D68 -3.14060 -0.00001 0.00003 0.00003 0.00006 -3.14053 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002757 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-8.557487D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171930 -0.827799 -0.301608 2 6 0 6.006466 0.411724 0.253984 3 16 0 4.649374 -1.579911 -0.652516 4 6 0 3.761323 -0.203917 -0.017808 5 6 0 4.638268 0.765741 0.421570 6 1 0 6.833321 1.048287 0.549928 7 6 0 2.312231 -0.154718 -0.018788 8 6 0 1.518061 0.970362 -0.101155 9 6 0 0.138632 0.651524 -0.047999 10 16 0 -1.340813 1.574660 -0.117508 11 6 0 -2.312375 0.094012 0.004325 12 6 0 -1.515642 -1.029134 0.089745 13 6 0 -3.757011 0.177878 0.004502 14 6 0 -0.135626 -0.709378 0.060383 15 1 0 1.922979 1.967670 -0.225219 16 1 0 4.304818 1.691105 0.878203 17 16 0 1.342951 -1.631840 0.128454 18 6 0 -4.560901 1.296776 -0.067351 19 6 0 -5.952979 1.002207 -0.042917 20 6 0 -6.211994 -0.337401 0.047495 21 16 0 -4.749340 -1.270013 0.103250 22 1 0 -4.164194 2.304327 -0.135130 23 1 0 -6.728422 1.758927 -0.090320 24 1 0 -1.914144 -2.034049 0.171389 25 1 0 7.094101 -1.347327 -0.524448 26 1 0 -7.170131 -0.837793 0.084917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368385 0.000000 3 S 1.734067 2.574889 0.000000 4 C 2.506152 2.343833 1.756374 0.000000 5 C 2.326903 1.423158 2.579897 1.379248 0.000000 6 H 2.163851 1.084659 3.622558 3.365637 2.216882 7 C 3.928143 3.747351 2.809809 1.449927 2.540002 8 C 4.993201 4.536957 4.075907 2.533397 3.170300 9 C 6.217186 5.880491 5.068682 3.722443 4.525513 10 S 7.889677 7.448016 6.791163 5.404171 6.057587 11 C 8.539717 8.328649 7.190230 6.081041 6.995481 12 C 7.700160 7.660624 6.233918 5.342182 6.418901 13 C 9.984436 9.769464 8.613292 7.528055 8.426164 14 C 6.319045 6.246571 4.915514 3.930371 5.009641 15 H 5.086656 4.396075 4.494569 2.852774 3.039040 16 H 3.350065 2.218574 3.627859 2.165486 1.084435 17 S 4.914313 5.093161 3.397800 2.812273 4.085759 18 C 10.943599 10.609234 9.666795 8.456592 9.227446 19 C 12.264961 11.977694 10.929265 9.788924 10.604065 20 C 12.398546 12.243146 10.954596 9.974424 10.912610 21 S 10.937715 10.887531 9.434142 8.578030 9.611077 22 H 10.801546 10.352569 9.645412 8.313776 8.953240 23 H 13.158833 12.810577 11.870895 10.672055 11.421475 24 H 8.189223 8.290036 6.630598 5.966247 7.129904 25 H 1.081650 2.209789 2.459103 3.559702 3.375074 26 H 13.347663 13.236790 11.865717 10.950299 11.921533 6 7 8 9 10 6 H 0.000000 7 C 4.712846 0.000000 8 C 5.355555 1.379599 0.000000 9 C 6.733038 2.318493 1.416795 0.000000 10 S 8.218212 4.042922 2.922089 1.745213 0.000000 11 C 9.211519 4.631348 3.930821 2.514159 1.775132 12 C 8.615836 3.927976 3.638376 2.362246 2.617873 13 C 10.640030 6.078393 5.335315 3.924683 2.793546 14 C 7.203837 2.511159 2.362690 1.392487 2.588619 15 H 5.055451 2.167640 1.083500 2.224306 3.289133 16 H 2.629507 2.860429 3.040497 4.392685 5.733947 17 S 6.124123 1.772871 2.618175 2.587522 4.188643 18 C 11.413636 7.024894 6.087814 4.743663 3.232446 19 C 12.800120 8.345823 7.471335 6.101699 4.648155 20 C 13.128322 8.526440 7.841307 6.427873 5.235610 21 S 11.820832 7.150144 6.658932 5.254280 4.445104 22 H 11.090189 6.928529 5.836835 4.610170 2.916197 23 H 13.595433 9.241242 8.284107 6.955901 5.390828 24 H 9.282362 4.629287 4.569551 3.387377 3.665371 25 H 2.638420 4.954219 6.053353 7.252651 8.935960 26 H 14.137546 9.507499 8.876302 7.460145 6.312041 11 12 13 14 15 11 C 0.000000 12 C 1.379687 0.000000 13 C 1.447068 2.547131 0.000000 14 C 2.320951 1.416880 3.728911 0.000000 15 H 4.636971 4.572105 5.959732 3.389102 0.000000 16 H 6.863061 6.472953 8.249018 5.113579 2.639543 17 S 4.044179 2.921696 5.412953 1.744064 3.663057 18 C 2.551009 3.835119 1.379614 4.860456 6.520408 19 C 3.752472 4.881998 2.346070 6.064800 7.937006 20 C 3.923648 4.747210 2.508845 6.087757 8.459640 21 S 2.794485 3.242685 1.758083 4.647850 7.423632 22 H 2.886897 4.263491 2.169580 5.034879 6.097141 23 H 4.720420 5.914286 3.367193 7.041321 8.654970 24 H 2.171438 1.084124 2.883857 2.220406 5.558288 25 H 9.530942 8.637485 10.970536 7.281343 6.149736 26 H 4.946974 5.657728 3.561944 7.035720 9.521106 16 17 18 19 20 16 H 0.000000 17 S 4.514060 0.000000 18 C 8.924716 6.593224 0.000000 19 C 10.322085 7.758748 1.423112 0.000000 20 C 10.742823 7.665463 2.325905 1.367411 0.000000 21 S 9.557539 6.103078 2.579344 2.575479 1.735578 22 H 8.551436 6.774329 1.084956 2.214446 3.347471 23 H 11.075875 8.757410 2.216361 1.084520 2.163397 24 H 7.283670 3.282116 4.261069 5.057367 4.622280 25 H 4.356558 5.795080 11.959904 13.265688 13.356618 26 H 11.777058 8.550145 3.374559 2.209842 1.081582 21 22 23 24 25 21 S 0.000000 22 H 3.629755 0.000000 23 H 3.623356 2.621971 0.000000 24 H 2.937129 4.896752 6.134527 0.000000 25 H 11.860315 11.842101 14.173899 9.061140 0.000000 26 H 2.459142 4.353963 2.639843 5.391095 14.286331 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208429 -0.256366 -0.150167 2 6 0 5.956285 0.991151 0.352430 3 16 0 4.742122 -1.116890 -0.491386 4 6 0 3.759042 0.223979 0.074718 5 6 0 4.565976 1.263958 0.486575 6 1 0 6.736525 1.690117 0.633779 7 6 0 2.309935 0.181022 0.051675 8 6 0 1.448060 1.249286 -0.087178 9 6 0 0.090720 0.845884 -0.040267 10 16 0 -1.442497 1.669780 -0.167588 11 6 0 -2.320917 0.136426 0.000635 12 6 0 -1.456656 -0.929626 0.142494 13 6 0 -3.767776 0.128367 -0.022595 14 6 0 -0.099177 -0.524331 0.119327 15 1 0 1.791456 2.264597 -0.245905 16 1 0 4.167573 2.183619 0.900698 17 16 0 1.433154 -1.347667 0.245171 18 6 0 -4.639135 1.190265 -0.150827 19 6 0 -6.010153 0.809125 -0.133769 20 6 0 -6.185883 -0.539598 0.007219 21 16 0 -4.668600 -1.374553 0.120949 22 1 0 -4.305498 2.217495 -0.253849 23 1 0 -6.830754 1.512632 -0.222513 24 1 0 -1.792477 -1.953794 0.259237 25 1 0 7.164964 -0.724716 -0.338991 26 1 0 -7.111150 -1.097926 0.051597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831291 0.1095492 0.1016750 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8466065570 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2131.03069285 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001541 0.000015286 -0.000009309 2 6 0.000000394 -0.000011604 0.000035809 3 16 -0.000041834 0.000020339 0.000000560 4 6 0.000007574 -0.000051548 -0.000024251 5 6 0.000017082 0.000014700 -0.000003991 6 1 0.000004395 -0.000006567 -0.000000807 7 6 -0.000017637 -0.000051565 0.000021411 8 6 -0.000025454 0.000021398 0.000004790 9 6 0.000001912 -0.000000922 -0.000006135 10 16 -0.000004794 0.000004272 -0.000006478 11 6 -0.000007734 0.000009762 0.000009318 12 6 0.000013325 -0.000001261 -0.000024518 13 6 0.000009292 -0.000006002 -0.000030126 14 6 -0.000005875 0.000007270 0.000003752 15 1 0.000011051 0.000001427 0.000011837 16 1 -0.000008612 -0.000000187 -0.000004601 17 16 0.000044572 0.000020945 -0.000008251 18 6 -0.000004485 0.000003384 0.000007443 19 6 0.000007299 0.000005833 0.000025371 20 6 0.000003092 0.000001523 -0.000047080 21 16 -0.000005089 -0.000001699 0.000051081 22 1 -0.000002765 0.000005631 0.000004751 23 1 0.000001656 0.000001969 0.000008608 24 1 0.000004656 -0.000003199 -0.000004016 25 1 -0.000003138 -0.000001290 -0.000003015 26 1 -0.000000424 0.000002105 -0.000012154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051565 RMS 0.000017369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053881 RMS 0.000010632 Search for a local minimum. Step number 26 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= 4.87D-08 DEPred=-8.56D-10 R=-5.69D+01 Trust test=-5.69D+01 RLast= 2.54D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00353 0.01102 0.01509 0.01652 Eigenvalues --- 0.01691 0.01722 0.01762 0.01827 0.01945 Eigenvalues --- 0.01984 0.02007 0.02047 0.02102 0.02120 Eigenvalues --- 0.02197 0.02256 0.02278 0.03090 0.03522 Eigenvalues --- 0.03757 0.04105 0.06089 0.13654 0.14573 Eigenvalues --- 0.15738 0.15945 0.15992 0.16000 0.16007 Eigenvalues --- 0.16100 0.16482 0.21734 0.21903 0.22817 Eigenvalues --- 0.23517 0.23790 0.23878 0.24256 0.24689 Eigenvalues --- 0.25002 0.25043 0.25306 0.26804 0.28619 Eigenvalues --- 0.28734 0.30294 0.30351 0.30946 0.31151 Eigenvalues --- 0.35115 0.35390 0.35412 0.35451 0.35462 Eigenvalues --- 0.35496 0.35767 0.35780 0.35879 0.36951 Eigenvalues --- 0.38084 0.40448 0.40791 0.41743 0.42167 Eigenvalues --- 0.43543 0.46027 0.46786 0.47339 0.49324 Eigenvalues --- 0.50170 0.51458 Eigenvalue 1 is 8.47D-11 Eigenvector: D43 D44 D45 D46 D18 1 0.49855 0.49802 0.47539 0.47486 0.09478 D20 D17 D49 D19 D42 1 0.07688 0.06547 -0.05541 0.04757 0.04644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.86219519D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.59377 -2.16226 0.65402 1.57866 0.33581 Iteration 1 RMS(Cart)= 0.00073337 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58587 0.00000 0.00001 -0.00002 -0.00002 2.58586 R2 3.27691 0.00001 0.00004 -0.00003 0.00000 3.27691 R3 2.04402 0.00000 -0.00001 0.00001 0.00001 2.04403 R4 2.68938 0.00000 -0.00002 0.00006 0.00004 2.68942 R5 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R6 3.31907 -0.00004 -0.00024 0.00030 0.00006 3.31912 R7 2.60640 0.00001 0.00006 -0.00009 -0.00004 2.60636 R8 2.73997 -0.00002 -0.00004 0.00008 0.00004 2.74000 R9 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R10 2.60707 0.00002 0.00008 -0.00012 -0.00004 2.60703 R11 3.35024 -0.00005 -0.00030 0.00037 0.00008 3.35032 R12 2.67735 -0.00001 -0.00002 0.00007 0.00004 2.67740 R13 2.04752 0.00000 0.00001 -0.00001 0.00000 2.04752 R14 3.29797 0.00000 0.00001 -0.00002 -0.00001 3.29797 R15 2.63142 0.00000 0.00000 -0.00002 -0.00002 2.63140 R16 3.35451 0.00000 0.00001 -0.00005 -0.00004 3.35448 R17 2.60723 0.00001 0.00002 -0.00003 -0.00001 2.60722 R18 2.73456 -0.00001 -0.00005 0.00008 0.00003 2.73459 R19 2.67752 -0.00002 -0.00006 0.00009 0.00003 2.67754 R20 2.04870 0.00000 0.00001 -0.00001 0.00000 2.04870 R21 2.60709 0.00001 0.00001 -0.00002 -0.00001 2.60709 R22 3.32230 0.00001 0.00003 -0.00006 -0.00002 3.32227 R23 3.29580 0.00001 0.00001 0.00000 0.00001 3.29581 R24 2.68929 -0.00001 -0.00004 0.00005 0.00001 2.68930 R25 2.05027 0.00000 0.00001 -0.00001 0.00000 2.05027 R26 2.58403 0.00000 0.00000 0.00000 0.00000 2.58403 R27 2.04945 0.00000 -0.00001 0.00001 0.00000 2.04945 R28 3.27977 0.00000 -0.00001 0.00000 0.00000 3.27976 R29 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 A1 1.94860 0.00001 0.00002 -0.00001 0.00001 1.94860 A2 2.24186 0.00000 0.00001 -0.00004 -0.00002 2.24184 A3 2.09273 -0.00001 -0.00003 0.00005 0.00001 2.09274 A4 1.97077 -0.00001 -0.00004 0.00003 -0.00001 1.97076 A5 2.15342 0.00000 -0.00004 0.00004 0.00001 2.15342 A6 2.15887 0.00001 0.00008 -0.00008 0.00000 2.15887 A7 1.60182 -0.00001 -0.00002 0.00002 0.00000 1.60182 A8 1.92242 0.00002 0.00009 -0.00010 -0.00002 1.92240 A9 2.13136 -0.00002 -0.00007 0.00004 -0.00003 2.13133 A10 2.22914 0.00000 -0.00001 0.00006 0.00005 2.22919 A11 1.98107 -0.00001 -0.00005 0.00007 0.00002 1.98109 A12 2.16212 0.00001 0.00009 -0.00009 0.00000 2.16213 A13 2.13950 -0.00001 -0.00005 0.00002 -0.00003 2.13948 A14 2.21809 0.00001 0.00003 0.00002 0.00006 2.21815 A15 2.11541 -0.00003 -0.00014 0.00011 -0.00003 2.11537 A16 1.94948 0.00002 0.00011 -0.00014 -0.00002 1.94946 A17 1.95488 -0.00001 -0.00007 0.00010 0.00002 1.95490 A18 2.14402 0.00000 -0.00004 0.00002 -0.00001 2.14401 A19 2.18376 0.00002 0.00011 -0.00011 -0.00001 2.18375 A20 2.35298 0.00001 0.00006 -0.00005 0.00000 2.35298 A21 1.99832 -0.00001 -0.00005 0.00004 0.00000 1.99832 A22 1.93167 0.00000 -0.00001 0.00001 0.00001 1.93168 A23 1.59083 -0.00001 -0.00001 0.00002 0.00000 1.59083 A24 1.94679 0.00000 0.00000 0.00001 0.00001 1.94680 A25 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 A26 2.24423 0.00000 0.00000 -0.00001 -0.00001 2.24422 A27 1.95784 0.00000 -0.00001 0.00000 -0.00001 1.95783 A28 2.14954 0.00001 0.00008 -0.00010 -0.00002 2.14952 A29 2.17580 -0.00001 -0.00008 0.00010 0.00003 2.17583 A30 2.25069 0.00000 -0.00005 0.00006 0.00001 2.25070 A31 2.11270 0.00000 0.00004 -0.00006 -0.00002 2.11268 A32 1.91980 0.00000 0.00001 0.00000 0.00001 1.91981 A33 1.99764 0.00000 0.00002 -0.00003 -0.00001 1.99763 A34 1.93155 0.00001 0.00004 -0.00004 0.00000 1.93156 A35 2.35399 -0.00001 -0.00006 0.00007 0.00001 2.35400 A36 1.59038 -0.00001 -0.00003 0.00003 0.00000 1.59038 A37 1.98364 0.00000 -0.00001 0.00000 -0.00001 1.98363 A38 2.14523 0.00001 0.00006 -0.00008 -0.00002 2.14521 A39 2.15432 0.00000 -0.00005 0.00008 0.00003 2.15434 A40 1.97057 0.00000 0.00001 -0.00001 0.00000 1.97057 A41 2.15825 0.00000 0.00000 0.00001 0.00000 2.15825 A42 2.15437 0.00000 -0.00001 0.00000 0.00000 2.15437 A43 1.94864 0.00000 0.00001 -0.00002 0.00000 1.94863 A44 2.24379 0.00000 -0.00001 0.00000 -0.00002 2.24377 A45 2.09076 0.00000 0.00000 0.00002 0.00002 2.09078 A46 1.60214 0.00000 -0.00002 0.00002 0.00000 1.60214 D1 0.01401 -0.00001 -0.00039 0.00027 -0.00012 0.01389 D2 3.13870 0.00000 0.00005 -0.00009 -0.00004 3.13866 D3 -3.12459 -0.00001 -0.00021 0.00010 -0.00011 -3.12470 D4 0.00011 0.00000 0.00023 -0.00026 -0.00004 0.00007 D5 -0.01243 0.00000 0.00018 -0.00020 -0.00002 -0.01246 D6 3.12645 0.00000 0.00002 -0.00005 -0.00003 3.12642 D7 -0.00832 0.00001 0.00046 -0.00022 0.00025 -0.00808 D8 3.10058 0.00001 0.00038 -0.00026 0.00012 3.10070 D9 -3.13296 0.00000 0.00002 0.00014 0.00017 -3.13279 D10 -0.02406 0.00000 -0.00006 0.00010 0.00004 -0.02402 D11 0.00762 0.00000 0.00008 0.00008 0.00016 0.00778 D12 3.12617 0.00000 0.00024 -0.00015 0.00009 3.12626 D13 -0.00119 -0.00001 -0.00032 0.00006 -0.00026 -0.00144 D14 -3.11057 -0.00001 -0.00024 0.00011 -0.00013 -3.11070 D15 -3.11810 -0.00001 -0.00048 0.00031 -0.00018 -3.11828 D16 0.05570 -0.00001 -0.00041 0.00036 -0.00005 0.05565 D17 -2.62591 0.00000 -0.00034 0.00131 0.00097 -2.62494 D18 0.53895 0.00000 -0.00075 0.00179 0.00104 0.53998 D19 0.48833 0.00000 -0.00015 0.00103 0.00088 0.48921 D20 -2.63000 0.00000 -0.00056 0.00151 0.00095 -2.62905 D21 -3.12122 -0.00001 -0.00053 0.00057 0.00005 -3.12117 D22 0.05370 -0.00001 -0.00047 0.00044 -0.00002 0.05368 D23 -0.00104 0.00000 -0.00015 0.00014 -0.00001 -0.00105 D24 -3.10931 0.00000 -0.00009 0.00001 -0.00008 -3.10939 D25 3.13111 0.00001 0.00039 -0.00043 -0.00004 3.13107 D26 0.00949 0.00000 0.00003 -0.00002 0.00002 0.00951 D27 -3.12767 0.00000 0.00013 -0.00023 -0.00010 -3.12777 D28 -0.01116 0.00001 0.00023 -0.00023 0.00000 -0.01116 D29 -0.02030 0.00000 0.00006 -0.00009 -0.00003 -0.02033 D30 3.09621 0.00000 0.00017 -0.00009 0.00007 3.09628 D31 3.11848 0.00001 0.00068 -0.00077 -0.00009 3.11839 D32 0.00129 0.00001 0.00058 -0.00077 -0.00019 0.00110 D33 -3.12314 0.00000 -0.00055 0.00060 0.00006 -3.12308 D34 0.01817 0.00000 -0.00020 0.00021 0.00001 0.01818 D35 -0.00056 0.00000 -0.00047 0.00060 0.00013 -0.00043 D36 3.14074 0.00000 -0.00013 0.00022 0.00009 3.14083 D37 -0.00175 -0.00001 -0.00057 0.00078 0.00020 -0.00155 D38 3.13966 0.00000 -0.00036 0.00046 0.00010 3.13976 D39 0.00174 0.00001 0.00041 -0.00058 -0.00016 0.00157 D40 3.14143 0.00000 -0.00039 0.00039 0.00000 3.14144 D41 -3.13965 0.00000 0.00017 -0.00022 -0.00005 -3.13970 D42 0.00005 0.00000 -0.00063 0.00074 0.00011 0.00016 D43 -0.01204 0.00000 -0.00764 0.00867 0.00103 -0.01101 D44 3.12797 0.00001 -0.00744 0.00851 0.00108 3.12904 D45 3.12933 0.00000 -0.00738 0.00829 0.00091 3.13024 D46 -0.01385 0.00001 -0.00718 0.00814 0.00096 -0.01289 D47 -0.00078 0.00000 0.00003 -0.00001 0.00002 -0.00076 D48 3.14119 0.00000 -0.00042 0.00050 0.00008 3.14127 D49 -3.14044 0.00000 0.00085 -0.00100 -0.00015 -3.14059 D50 0.00153 0.00000 0.00040 -0.00049 -0.00009 0.00144 D51 3.14088 -0.00001 -0.00018 0.00021 0.00003 3.14091 D52 -0.00156 0.00000 -0.00052 0.00059 0.00006 -0.00150 D53 0.00074 -0.00002 -0.00036 0.00034 -0.00001 0.00073 D54 3.14148 -0.00001 -0.00070 0.00072 0.00002 3.14150 D55 -3.14136 0.00002 0.00030 -0.00030 0.00000 -3.14136 D56 -0.00108 0.00002 0.00046 -0.00042 0.00004 -0.00104 D57 -0.01543 0.00000 0.00010 -0.00011 -0.00002 -0.01544 D58 3.12580 0.00000 0.00054 -0.00061 -0.00007 3.12573 D59 0.00014 -0.00001 0.00001 -0.00004 -0.00003 0.00011 D60 3.14116 0.00000 -0.00004 0.00006 0.00002 3.14118 D61 -3.14059 -0.00001 0.00036 -0.00043 -0.00007 -3.14065 D62 0.00042 0.00000 0.00030 -0.00032 -0.00002 0.00041 D63 -0.00098 0.00002 0.00035 -0.00029 0.00006 -0.00092 D64 3.14075 0.00001 -0.00013 0.00019 0.00006 3.14081 D65 3.14119 0.00002 0.00040 -0.00039 0.00001 3.14120 D66 -0.00026 0.00000 -0.00007 0.00008 0.00001 -0.00025 D67 0.00119 -0.00003 -0.00046 0.00041 -0.00006 0.00113 D68 -3.14053 -0.00001 -0.00004 -0.00002 -0.00006 -3.14059 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003544 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-1.574056D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171945 -0.827566 -0.302343 2 6 0 6.006561 0.411400 0.254492 3 16 0 4.649347 -1.579204 -0.654091 4 6 0 3.761355 -0.203777 -0.017986 5 6 0 4.638359 0.765422 0.422228 6 1 0 6.833449 1.047583 0.551156 7 6 0 2.312244 -0.154555 -0.018898 8 6 0 1.518035 0.970476 -0.101199 9 6 0 0.138595 0.651612 -0.047920 10 16 0 -1.340866 1.574732 -0.117181 11 6 0 -2.312390 0.094067 0.004468 12 6 0 -1.515647 -1.029065 0.089911 13 6 0 -3.757044 0.177904 0.004622 14 6 0 -0.135625 -0.709285 0.060498 15 1 0 1.922921 1.967800 -0.225242 16 1 0 4.304950 1.690405 0.879661 17 16 0 1.342977 -1.631722 0.128465 18 6 0 -4.560970 1.296709 -0.068228 19 6 0 -5.953038 1.002108 -0.043432 20 6 0 -6.211996 -0.337428 0.048210 21 16 0 -4.749301 -1.269921 0.104808 22 1 0 -4.164278 2.304198 -0.137005 23 1 0 -6.728517 1.758750 -0.091512 24 1 0 -1.914159 -2.033984 0.171454 25 1 0 7.094097 -1.346932 -0.525653 26 1 0 -7.170121 -0.837808 0.086099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368376 0.000000 3 S 1.734068 2.574889 0.000000 4 C 2.506175 2.343850 1.756405 0.000000 5 C 2.326907 1.423181 2.579894 1.379228 0.000000 6 H 2.163846 1.084658 3.622559 3.365648 2.216903 7 C 3.928177 3.747402 2.809830 1.449948 2.540032 8 C 4.993224 4.537173 4.075742 2.533433 3.170559 9 C 6.217235 5.880661 5.068616 3.722497 4.525690 10 S 7.889718 7.448232 6.791041 5.404221 6.057811 11 C 8.539759 8.328754 7.190224 6.081085 6.995581 12 C 7.700230 7.660655 6.234048 5.342238 6.418910 13 C 9.984489 9.769593 8.613289 7.528116 8.426290 14 C 6.319104 6.246600 4.915623 3.930414 5.009643 15 H 5.086671 4.396435 4.494280 2.852813 3.039496 16 H 3.350072 2.218597 3.627857 2.165454 1.084436 17 S 4.914387 5.093059 3.398122 2.812300 4.085601 18 C 10.943620 10.609459 9.666646 8.456659 9.227701 19 C 12.264989 11.977884 10.929165 9.788986 10.604271 20 C 12.398594 12.243220 10.954635 9.974467 10.912670 21 S 10.937781 10.887507 9.434308 8.578054 9.611011 22 H 10.801518 10.352870 9.645112 8.313830 8.953602 23 H 13.158852 12.810826 11.870729 10.672129 11.421755 24 H 8.189323 8.290030 6.630834 5.966323 7.129871 25 H 1.081653 2.209772 2.459116 3.559733 3.375081 26 H 13.347723 13.236835 11.865807 10.950343 11.921557 6 7 8 9 10 6 H 0.000000 7 C 4.712897 0.000000 8 C 5.355851 1.379578 0.000000 9 C 6.733258 2.318512 1.416817 0.000000 10 S 8.218515 4.042933 2.922105 1.745208 0.000000 11 C 9.211647 4.631371 3.930829 2.514145 1.775113 12 C 8.615836 3.928022 3.638395 2.362243 2.617861 13 C 10.640188 6.078432 5.335338 3.924686 2.793543 14 C 7.203841 2.511193 2.362697 1.392477 2.588612 15 H 5.055975 2.167612 1.083500 2.224323 3.289146 16 H 2.629533 2.860448 3.040933 4.392950 5.734310 17 S 6.123939 1.772912 2.618173 2.587521 4.188640 18 C 11.413960 7.024932 6.087842 4.743677 3.232454 19 C 12.800385 8.345859 7.471364 6.101710 4.648168 20 C 13.128399 8.526466 7.841322 6.427865 5.235611 21 S 11.820751 7.150158 6.658928 5.254250 4.445083 22 H 11.090656 6.928546 5.836847 4.610173 2.916191 23 H 13.595797 9.241286 8.284147 6.955924 5.390853 24 H 9.282289 4.629360 4.569583 3.387381 3.665353 25 H 2.638401 4.954260 6.053347 7.252684 8.935971 26 H 14.137572 9.507528 8.876319 7.460138 6.312043 11 12 13 14 15 11 C 0.000000 12 C 1.379683 0.000000 13 C 1.447085 2.547138 0.000000 14 C 2.320953 1.416894 3.728929 0.000000 15 H 4.636971 4.572119 5.959745 3.389106 0.000000 16 H 6.863195 6.472911 8.249188 5.113535 2.640421 17 S 4.044185 2.921714 5.412975 1.744067 3.663059 18 C 2.551028 3.835130 1.379611 4.860480 6.520418 19 C 3.752487 4.881996 2.346063 6.064814 7.937024 20 C 3.923650 4.747188 2.508836 6.087752 8.459653 21 S 2.794471 3.242645 1.758070 4.647826 7.423632 22 H 2.886899 4.263494 2.169567 5.034892 6.097126 23 H 4.720440 5.914291 3.367189 7.041345 8.654996 24 H 2.171422 1.084123 2.883836 2.220433 5.558311 25 H 9.530976 8.637573 10.970579 7.281418 6.149696 26 H 4.946979 5.657708 3.561938 7.035717 9.521122 16 17 18 19 20 16 H 0.000000 17 S 4.513769 0.000000 18 C 8.925134 6.593253 0.000000 19 C 10.322411 7.758766 1.423116 0.000000 20 C 10.742885 7.665459 2.325908 1.367412 0.000000 21 S 9.557373 6.103057 2.579341 2.575476 1.735576 22 H 8.552086 6.774349 1.084955 2.214465 3.347482 23 H 11.076336 8.757437 2.216367 1.084521 2.163395 24 H 7.283540 3.282164 4.261053 5.057329 4.622218 25 H 4.356567 5.795202 11.959878 13.265681 13.356667 26 H 11.777047 8.550142 3.374559 2.209832 1.081581 21 22 23 24 25 21 S 0.000000 22 H 3.629745 0.000000 23 H 3.623353 2.622003 0.000000 24 H 2.937050 4.896734 6.134494 0.000000 25 H 11.860417 11.841994 14.173863 9.061274 0.000000 26 H 2.459155 4.353971 2.639824 5.391035 14.286405 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208459 -0.256355 -0.150390 2 6 0 5.956384 0.990642 0.353502 3 16 0 4.742112 -1.116404 -0.492638 4 6 0 3.759074 0.223949 0.074855 5 6 0 4.566060 1.263476 0.487683 6 1 0 6.736655 1.689236 0.635686 7 6 0 2.309946 0.181041 0.051745 8 6 0 1.448064 1.249276 -0.087072 9 6 0 0.090701 0.845872 -0.040176 10 16 0 -1.442510 1.669791 -0.167351 11 6 0 -2.320927 0.136422 0.000544 12 6 0 -1.456688 -0.929635 0.142458 13 6 0 -3.767801 0.128357 -0.022838 14 6 0 -0.099194 -0.524338 0.119378 15 1 0 1.791457 2.264603 -0.245705 16 1 0 4.167686 2.182782 0.902625 17 16 0 1.433137 -1.347682 0.245221 18 6 0 -4.639143 1.190139 -0.152097 19 6 0 -6.010164 0.809005 -0.134816 20 6 0 -6.185896 -0.539598 0.007327 21 16 0 -4.668617 -1.374428 0.121995 22 1 0 -4.305476 2.217266 -0.256040 23 1 0 -6.830765 1.512421 -0.224278 24 1 0 -1.792543 -1.953811 0.259026 25 1 0 7.164983 -0.724571 -0.339625 26 1 0 -7.111172 -1.097882 0.052064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831286 0.1095461 0.1016758 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8392866082 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2131.03069288 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001559 0.000009124 -0.000008263 2 6 -0.000012833 0.000002113 0.000022898 3 16 -0.000047757 0.000019928 0.000011250 4 6 0.000006507 -0.000060853 -0.000044536 5 6 0.000027410 0.000016246 0.000016513 6 1 0.000004174 -0.000004839 -0.000002831 7 6 -0.000020251 -0.000069483 0.000021360 8 6 -0.000035259 0.000032377 0.000010708 9 6 0.000015051 0.000004441 0.000000577 10 16 -0.000002689 0.000010312 -0.000016869 11 6 -0.000019499 0.000010672 0.000020339 12 6 0.000018127 -0.000000912 -0.000033650 13 6 0.000021767 -0.000007421 -0.000028052 14 6 -0.000008993 -0.000000466 0.000004035 15 1 0.000011714 0.000002303 0.000009174 16 1 -0.000008172 -0.000001433 -0.000000663 17 16 0.000052262 0.000026942 -0.000013752 18 6 -0.000004185 0.000001947 0.000009987 19 6 0.000008718 0.000007238 0.000023025 20 6 0.000002886 0.000004419 -0.000046473 21 16 -0.000009516 -0.000005560 0.000050839 22 1 -0.000005267 0.000006803 0.000003192 23 1 0.000002005 0.000002159 0.000008320 24 1 0.000007655 -0.000004242 -0.000004188 25 1 -0.000005613 -0.000002280 -0.000001354 26 1 0.000000199 0.000000466 -0.000011583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069483 RMS 0.000020659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066769 RMS 0.000012769 Search for a local minimum. Step number 27 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -3.75D-08 DEPred=-1.57D-08 R= 2.38D+00 Trust test= 2.38D+00 RLast= 2.87D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00367 0.01247 0.01656 0.01664 Eigenvalues --- 0.01721 0.01755 0.01762 0.01883 0.01966 Eigenvalues --- 0.01993 0.02025 0.02059 0.02111 0.02144 Eigenvalues --- 0.02241 0.02267 0.02325 0.03234 0.03511 Eigenvalues --- 0.03760 0.04228 0.06429 0.13353 0.15537 Eigenvalues --- 0.15824 0.15991 0.15996 0.16004 0.16012 Eigenvalues --- 0.16205 0.16934 0.21751 0.21964 0.23002 Eigenvalues --- 0.23608 0.23862 0.24235 0.24615 0.24784 Eigenvalues --- 0.24999 0.25124 0.26110 0.27205 0.28693 Eigenvalues --- 0.28763 0.30327 0.30360 0.30986 0.31162 Eigenvalues --- 0.35287 0.35403 0.35430 0.35457 0.35466 Eigenvalues --- 0.35491 0.35759 0.35808 0.36007 0.37945 Eigenvalues --- 0.39995 0.40635 0.41033 0.41812 0.42587 Eigenvalues --- 0.45408 0.46647 0.46905 0.47570 0.49984 Eigenvalues --- 0.50194 0.92413 Eigenvalue 1 is 1.09D-10 Eigenvector: D43 D44 D45 D46 D18 1 0.50108 0.49859 0.47731 0.47482 0.08295 D20 D49 D17 D42 D37 1 0.06697 -0.05763 0.05502 0.04649 0.04287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.44686776D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.33407 0.53018 -3.13088 0.48434 2.78229 Iteration 1 RMS(Cart)= 0.00087645 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58586 0.00001 0.00001 -0.00001 0.00000 2.58586 R2 3.27691 0.00001 0.00005 -0.00006 -0.00001 3.27690 R3 2.04403 0.00000 -0.00001 0.00001 0.00000 2.04403 R4 2.68942 -0.00002 -0.00005 0.00004 -0.00001 2.68942 R5 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R6 3.31912 -0.00005 -0.00029 0.00033 0.00004 3.31916 R7 2.60636 0.00002 0.00008 -0.00009 -0.00001 2.60636 R8 2.74000 -0.00003 -0.00005 0.00004 -0.00001 2.73999 R9 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R10 2.60703 0.00003 0.00011 -0.00012 -0.00001 2.60701 R11 3.35032 -0.00007 -0.00037 0.00041 0.00005 3.35037 R12 2.67740 -0.00002 -0.00006 0.00006 0.00000 2.67740 R13 2.04752 0.00001 0.00001 -0.00001 0.00000 2.04752 R14 3.29797 0.00001 0.00003 -0.00003 0.00000 3.29796 R15 2.63140 0.00001 0.00001 -0.00001 0.00000 2.63140 R16 3.35448 0.00001 0.00003 -0.00004 -0.00001 3.35446 R17 2.60722 0.00001 0.00003 -0.00004 -0.00001 2.60721 R18 2.73459 -0.00002 -0.00006 0.00007 0.00001 2.73460 R19 2.67754 -0.00002 -0.00009 0.00010 0.00001 2.67755 R20 2.04870 0.00000 0.00001 -0.00001 0.00000 2.04870 R21 2.60709 0.00001 0.00002 -0.00003 -0.00001 2.60708 R22 3.32227 0.00001 0.00005 -0.00006 -0.00002 3.32225 R23 3.29581 0.00000 0.00001 -0.00001 0.00000 3.29581 R24 2.68930 -0.00001 -0.00005 0.00005 0.00000 2.68930 R25 2.05027 0.00000 0.00001 -0.00001 0.00000 2.05027 R26 2.58403 0.00000 0.00000 0.00001 0.00000 2.58404 R27 2.04945 0.00000 -0.00001 0.00001 0.00000 2.04945 R28 3.27976 0.00000 0.00000 0.00000 0.00000 3.27976 R29 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 A1 1.94860 0.00001 0.00000 0.00001 0.00001 1.94862 A2 2.24184 0.00000 0.00004 -0.00005 -0.00001 2.24183 A3 2.09274 -0.00001 -0.00005 0.00004 0.00000 2.09274 A4 1.97076 -0.00001 -0.00002 0.00002 0.00000 1.97075 A5 2.15342 0.00000 -0.00006 0.00007 0.00002 2.15344 A6 2.15887 0.00001 0.00009 -0.00010 -0.00001 2.15886 A7 1.60182 -0.00001 -0.00001 0.00000 -0.00001 1.60181 A8 1.92240 0.00002 0.00009 -0.00009 0.00000 1.92240 A9 2.13133 -0.00002 -0.00007 0.00010 0.00003 2.13136 A10 2.22919 0.00000 -0.00002 -0.00002 -0.00004 2.22915 A11 1.98109 -0.00001 -0.00006 0.00006 0.00000 1.98109 A12 2.16213 0.00001 0.00009 -0.00011 -0.00002 2.16211 A13 2.13948 0.00000 -0.00004 0.00005 0.00002 2.13950 A14 2.21815 0.00001 0.00003 -0.00008 -0.00005 2.21810 A15 2.11537 -0.00004 -0.00015 0.00020 0.00005 2.11542 A16 1.94946 0.00003 0.00013 -0.00013 0.00000 1.94946 A17 1.95490 -0.00002 -0.00008 0.00009 0.00001 1.95490 A18 2.14401 0.00000 -0.00004 0.00005 0.00002 2.14402 A19 2.18375 0.00002 0.00012 -0.00014 -0.00002 2.18373 A20 2.35298 0.00001 0.00006 -0.00008 -0.00001 2.35296 A21 1.99832 -0.00001 -0.00004 0.00004 0.00000 1.99832 A22 1.93168 0.00000 -0.00002 0.00003 0.00001 1.93169 A23 1.59083 -0.00001 -0.00001 0.00000 -0.00001 1.59082 A24 1.94680 0.00000 -0.00001 0.00003 0.00002 1.94682 A25 2.09216 0.00000 0.00000 -0.00001 -0.00001 2.09215 A26 2.24422 0.00000 0.00001 -0.00002 -0.00001 2.24421 A27 1.95783 0.00000 0.00000 -0.00001 -0.00001 1.95782 A28 2.14952 0.00001 0.00010 -0.00012 -0.00002 2.14950 A29 2.17583 -0.00001 -0.00010 0.00013 0.00003 2.17586 A30 2.25070 -0.00001 -0.00005 0.00006 0.00001 2.25071 A31 2.11268 0.00001 0.00005 -0.00008 -0.00002 2.11265 A32 1.91981 0.00000 0.00000 0.00002 0.00002 1.91983 A33 1.99763 0.00000 0.00004 -0.00005 -0.00001 1.99762 A34 1.93156 0.00002 0.00003 -0.00002 0.00001 1.93156 A35 2.35400 -0.00002 -0.00007 0.00007 0.00000 2.35400 A36 1.59038 -0.00002 -0.00003 0.00002 -0.00001 1.59037 A37 1.98363 0.00000 0.00000 -0.00001 -0.00001 1.98362 A38 2.14521 0.00001 0.00007 -0.00009 -0.00002 2.14519 A39 2.15434 -0.00001 -0.00007 0.00010 0.00003 2.15437 A40 1.97057 0.00000 0.00001 -0.00001 0.00000 1.97056 A41 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A42 2.15437 0.00000 -0.00001 0.00001 0.00000 2.15437 A43 1.94863 0.00000 0.00002 -0.00001 0.00000 1.94864 A44 2.24377 0.00000 -0.00001 0.00000 -0.00001 2.24377 A45 2.09078 0.00000 -0.00001 0.00001 0.00000 2.09078 A46 1.60214 -0.00001 -0.00002 0.00002 -0.00001 1.60213 D1 0.01389 0.00000 -0.00035 0.00041 0.00006 0.01395 D2 3.13866 0.00000 0.00008 -0.00009 -0.00001 3.13865 D3 -3.12470 0.00000 -0.00017 0.00020 0.00003 -3.12467 D4 0.00007 0.00000 0.00026 -0.00031 -0.00004 0.00003 D5 -0.01246 0.00000 0.00023 -0.00026 -0.00002 -0.01248 D6 3.12642 0.00000 0.00007 -0.00006 0.00000 3.12643 D7 -0.00808 0.00000 0.00032 -0.00040 -0.00008 -0.00816 D8 3.10070 0.00000 0.00043 -0.00053 -0.00011 3.10059 D9 -3.13279 0.00000 -0.00011 0.00011 -0.00001 -3.13279 D10 -0.02402 0.00000 0.00000 -0.00003 -0.00003 -0.02405 D11 0.00778 0.00000 -0.00005 0.00003 -0.00002 0.00776 D12 3.12626 0.00000 0.00024 -0.00030 -0.00007 3.12619 D13 -0.00144 0.00000 -0.00013 0.00020 0.00006 -0.00138 D14 -3.11070 0.00000 -0.00025 0.00033 0.00009 -3.11061 D15 -3.11828 0.00000 -0.00044 0.00055 0.00011 -3.11817 D16 0.05565 0.00000 -0.00055 0.00069 0.00013 0.05578 D17 -2.62494 0.00000 -0.00163 0.00184 0.00021 -2.62473 D18 0.53998 -0.00001 -0.00219 0.00249 0.00030 0.54028 D19 0.48921 0.00000 -0.00129 0.00144 0.00016 0.48936 D20 -2.62905 0.00000 -0.00185 0.00210 0.00025 -2.62881 D21 -3.12117 -0.00001 -0.00065 0.00076 0.00011 -3.12106 D22 0.05368 0.00000 -0.00066 0.00083 0.00017 0.05385 D23 -0.00105 0.00000 -0.00013 0.00016 0.00003 -0.00103 D24 -3.10939 0.00000 -0.00015 0.00023 0.00009 -3.10931 D25 3.13107 0.00001 0.00049 -0.00059 -0.00010 3.13097 D26 0.00951 0.00000 0.00001 -0.00003 -0.00002 0.00949 D27 -3.12777 0.00001 0.00014 -0.00015 -0.00001 -3.12778 D28 -0.01116 0.00001 0.00023 -0.00026 -0.00002 -0.01118 D29 -0.02033 0.00000 0.00015 -0.00022 -0.00007 -0.02040 D30 3.09628 0.00000 0.00024 -0.00033 -0.00008 3.09620 D31 3.11839 0.00001 0.00081 -0.00091 -0.00010 3.11829 D32 0.00110 0.00001 0.00072 -0.00081 -0.00009 0.00101 D33 -3.12308 0.00000 -0.00063 0.00072 0.00009 -3.12299 D34 0.01818 0.00000 -0.00023 0.00023 0.00001 0.01819 D35 -0.00043 -0.00001 -0.00056 0.00064 0.00008 -0.00035 D36 3.14083 -0.00001 -0.00015 0.00015 0.00000 3.14083 D37 -0.00155 -0.00001 -0.00073 0.00081 0.00008 -0.00147 D38 3.13976 -0.00001 -0.00039 0.00042 0.00002 3.13978 D39 0.00157 0.00001 0.00054 -0.00060 -0.00005 0.00152 D40 3.14144 0.00000 -0.00037 0.00048 0.00011 3.14155 D41 -3.13970 0.00001 0.00017 -0.00016 0.00001 -3.13969 D42 0.00016 0.00000 -0.00074 0.00092 0.00017 0.00034 D43 -0.01101 0.00000 -0.00829 0.01009 0.00180 -0.00921 D44 3.12904 0.00001 -0.00818 0.01001 0.00182 3.13086 D45 3.13024 0.00001 -0.00789 0.00962 0.00173 3.13198 D46 -0.01289 0.00002 -0.00778 0.00954 0.00175 -0.01114 D47 -0.00076 0.00000 0.00001 -0.00002 -0.00002 -0.00077 D48 3.14127 0.00000 -0.00053 0.00062 0.00009 3.14136 D49 -3.14059 0.00000 0.00094 -0.00112 -0.00018 -3.14077 D50 0.00144 0.00000 0.00040 -0.00048 -0.00008 0.00136 D51 3.14091 -0.00001 -0.00017 0.00017 0.00000 3.14091 D52 -0.00150 0.00000 -0.00056 0.00069 0.00013 -0.00137 D53 0.00073 -0.00002 -0.00027 0.00025 -0.00002 0.00071 D54 3.14150 -0.00001 -0.00065 0.00077 0.00011 -3.14157 D55 -3.14136 0.00002 0.00021 -0.00025 -0.00005 -3.14141 D56 -0.00104 0.00002 0.00029 -0.00032 -0.00003 -0.00107 D57 -0.01544 0.00000 0.00012 -0.00011 0.00001 -0.01543 D58 3.12573 0.00000 0.00064 -0.00074 -0.00009 3.12563 D59 0.00011 0.00000 0.00008 -0.00001 0.00008 0.00019 D60 3.14118 0.00000 -0.00008 0.00013 0.00005 3.14123 D61 -3.14065 -0.00001 0.00047 -0.00053 -0.00006 -3.14071 D62 0.00041 0.00000 0.00031 -0.00039 -0.00008 0.00032 D63 -0.00092 0.00002 0.00015 -0.00024 -0.00010 -0.00101 D64 3.14081 0.00001 -0.00022 0.00022 0.00001 3.14082 D65 3.14120 0.00001 0.00031 -0.00038 -0.00007 3.14113 D66 -0.00025 0.00000 -0.00006 0.00009 0.00003 -0.00022 D67 0.00113 -0.00003 -0.00025 0.00032 0.00007 0.00120 D68 -3.14059 -0.00001 0.00007 -0.00009 -0.00002 -3.14061 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004932 0.001800 NO RMS Displacement 0.000876 0.001200 YES Predicted change in Energy=-2.133402D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171984 -0.827215 -0.302896 2 6 0 6.006498 0.411373 0.254752 3 16 0 4.649464 -1.578765 -0.655140 4 6 0 3.761349 -0.203833 -0.018086 5 6 0 4.638269 0.765133 0.422797 6 1 0 6.833322 1.047439 0.551846 7 6 0 2.312241 -0.154661 -0.019000 8 6 0 1.518052 0.970417 -0.100753 9 6 0 0.138607 0.651563 -0.047519 10 16 0 -1.340821 1.574770 -0.116264 11 6 0 -2.312371 0.094067 0.004613 12 6 0 -1.515678 -1.029132 0.089548 13 6 0 -3.757028 0.177951 0.004807 14 6 0 -0.135639 -0.709379 0.060292 15 1 0 1.922931 1.967787 -0.224441 16 1 0 4.304800 1.689745 0.880939 17 16 0 1.342934 -1.631895 0.127739 18 6 0 -4.560931 1.296678 -0.069392 19 6 0 -5.953004 1.002127 -0.044078 20 6 0 -6.211968 -0.337283 0.049397 21 16 0 -4.749282 -1.269728 0.106974 22 1 0 -4.164206 2.304053 -0.139615 23 1 0 -6.728476 1.758715 -0.093090 24 1 0 -1.914251 -2.034076 0.170480 25 1 0 7.094185 -1.346338 -0.526570 26 1 0 -7.170098 -0.837595 0.088039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368378 0.000000 3 S 1.734061 2.574896 0.000000 4 C 2.506169 2.343845 1.756423 0.000000 5 C 2.326905 1.423178 2.579909 1.379225 0.000000 6 H 2.163857 1.084658 3.622567 3.365639 2.216892 7 C 3.928173 3.747382 2.809868 1.449943 2.540002 8 C 4.993137 4.537075 4.075710 2.533392 3.170488 9 C 6.217205 5.880578 5.068668 3.722476 4.525599 10 S 7.889652 7.448103 6.791075 5.404185 6.057691 11 C 8.539766 8.328675 7.190327 6.081064 6.995470 12 C 7.700320 7.660644 6.234231 5.342258 6.418839 13 C 9.984504 9.769513 8.613402 7.528099 8.426180 14 C 6.319169 6.246578 4.915780 3.930425 5.009570 15 H 5.086516 4.396313 4.494165 2.852771 3.039466 16 H 3.350064 2.218585 3.627876 2.165461 1.084437 17 S 4.914538 5.093123 3.398363 2.812358 4.085589 18 C 10.943533 10.609401 9.666574 8.456626 9.227679 19 C 12.264942 11.977811 10.929169 9.788956 10.604206 20 C 12.398646 12.243103 10.954833 9.974439 10.912488 21 S 10.937910 10.887366 9.434657 8.578031 9.610750 22 H 10.801312 10.352825 9.644835 8.313765 8.953667 23 H 13.158759 12.810772 11.870645 10.672097 11.421744 24 H 8.189493 8.290089 6.631087 5.966388 7.129849 25 H 1.081653 2.209769 2.459108 3.559729 3.375076 26 H 13.347813 13.236706 11.866074 10.950318 11.921339 6 7 8 9 10 6 H 0.000000 7 C 4.712864 0.000000 8 C 5.355736 1.379572 0.000000 9 C 6.733139 2.318511 1.416817 0.000000 10 S 8.218338 4.042927 2.922096 1.745207 0.000000 11 C 9.211520 4.631356 3.930806 2.514123 1.775106 12 C 8.615780 3.928033 3.638396 2.362241 2.617870 13 C 10.640056 6.078423 5.335318 3.924668 2.793531 14 C 7.203781 2.511198 2.362698 1.392479 2.588624 15 H 5.055849 2.167616 1.083501 2.224310 3.289110 16 H 2.629503 2.860423 3.040907 4.392837 5.734167 17 S 6.123974 1.772938 2.618187 2.587528 4.188649 18 C 11.413898 7.024914 6.087813 4.743660 3.232436 19 C 12.800285 8.345840 7.471338 6.101691 4.648156 20 C 13.128196 8.526439 7.841291 6.427832 5.235596 21 S 11.820486 7.150129 6.658895 5.254207 4.445066 22 H 11.090664 6.928506 5.836794 4.610142 2.916145 23 H 13.595743 9.241269 8.284124 6.955911 5.390844 24 H 9.282307 4.629399 4.569601 3.387390 3.665353 25 H 2.638409 4.954262 6.053258 7.252666 8.935914 26 H 14.137336 9.507503 8.876289 7.460104 6.312030 11 12 13 14 15 11 C 0.000000 12 C 1.379678 0.000000 13 C 1.447090 2.547132 0.000000 14 C 2.320946 1.416900 3.728926 0.000000 15 H 4.636925 4.572105 5.959698 3.389101 0.000000 16 H 6.863023 6.472755 8.249012 5.113390 2.640544 17 S 4.044176 2.921719 5.412972 1.744065 3.663078 18 C 2.551033 3.835130 1.379607 4.860483 6.520345 19 C 3.752485 4.881980 2.346053 6.064806 7.936962 20 C 3.923637 4.747148 2.508822 6.087721 8.459605 21 S 2.794450 3.242589 1.758062 4.647781 7.423595 22 H 2.886890 4.263490 2.169554 5.034887 6.097008 23 H 4.720443 5.914281 3.367180 7.041343 8.654930 24 H 2.171406 1.084123 2.883806 2.220456 5.558312 25 H 9.531014 8.637706 10.970627 7.281517 6.149519 26 H 4.946965 5.657664 3.561925 7.035682 9.521081 16 17 18 19 20 16 H 0.000000 17 S 4.513674 0.000000 18 C 8.925179 6.593256 0.000000 19 C 10.322355 7.758756 1.423119 0.000000 20 C 10.742566 7.665423 2.325912 1.367414 0.000000 21 S 9.556877 6.103007 2.579345 2.575478 1.735575 22 H 8.552366 6.774346 1.084955 2.214483 3.347494 23 H 11.076401 8.757435 2.216369 1.084521 2.163398 24 H 7.283419 3.282199 4.261030 5.057280 4.622136 25 H 4.356553 5.795391 11.959778 13.265641 13.356783 26 H 11.776648 8.550100 3.374561 2.209831 1.081581 21 22 23 24 25 21 S 0.000000 22 H 3.629743 0.000000 23 H 3.623355 2.622030 0.000000 24 H 2.936947 4.896715 6.134451 0.000000 25 H 11.860648 11.841726 14.173752 9.061500 0.000000 26 H 2.459156 4.353983 2.639823 5.390945 14.286579 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.208492 -0.256072 -0.150425 2 6 0 5.956272 0.990585 0.354244 3 16 0 4.742262 -1.116054 -0.493308 4 6 0 3.759056 0.223846 0.075022 5 6 0 4.565918 1.263170 0.488592 6 1 0 6.736450 1.689079 0.636930 7 6 0 2.309937 0.180886 0.051761 8 6 0 1.448078 1.249187 -0.086621 9 6 0 0.090705 0.845792 -0.039906 10 16 0 -1.442475 1.669818 -0.166746 11 6 0 -2.320920 0.136382 0.000316 12 6 0 -1.456731 -0.929762 0.141836 13 6 0 -3.767797 0.128363 -0.023181 14 6 0 -0.099221 -0.524485 0.119050 15 1 0 1.791471 2.264573 -0.244885 16 1 0 4.167452 2.182137 0.904196 17 16 0 1.433083 -1.347927 0.244553 18 6 0 -4.639076 1.190013 -0.153895 19 6 0 -6.010114 0.808948 -0.136235 20 6 0 -6.185906 -0.539454 0.007740 21 16 0 -4.668667 -1.374195 0.123561 22 1 0 -4.305334 2.216970 -0.259262 23 1 0 -6.830682 1.512272 -0.226726 24 1 0 -1.792648 -1.953988 0.257779 25 1 0 7.165076 -0.724060 -0.339922 26 1 0 -7.111208 -1.097641 0.053141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2831276 0.1095448 0.1016766 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8370110075 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2131.03069292 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006453 0.000013265 -0.000010807 2 6 -0.000011238 -0.000003419 0.000029348 3 16 -0.000055347 0.000026302 0.000014260 4 6 0.000008167 -0.000067775 -0.000047116 5 6 0.000029668 0.000017930 0.000014093 6 1 0.000005245 -0.000006261 -0.000003690 7 6 -0.000023707 -0.000075694 0.000025248 8 6 -0.000041493 0.000034626 0.000007794 9 6 0.000017097 0.000002302 -0.000000636 10 16 -0.000000676 0.000008288 -0.000016182 11 6 -0.000029093 0.000014904 0.000021727 12 6 0.000022473 0.000000833 -0.000037540 13 6 0.000030873 -0.000011787 -0.000031550 14 6 -0.000013824 0.000000586 0.000004526 15 1 0.000014186 0.000001223 0.000012292 16 1 -0.000010510 -0.000001291 -0.000004129 17 16 0.000060846 0.000034607 -0.000013898 18 6 -0.000005850 0.000000547 0.000006075 19 6 0.000009263 0.000007732 0.000033713 20 6 0.000001463 0.000006627 -0.000059000 21 16 -0.000013338 -0.000005387 0.000062302 22 1 -0.000007871 0.000007683 0.000002211 23 1 0.000001856 0.000001812 0.000009736 24 1 0.000010315 -0.000005345 -0.000003679 25 1 -0.000005331 -0.000002496 -0.000001494 26 1 0.000000373 0.000000186 -0.000013602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075694 RMS 0.000024043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076984 RMS 0.000014434 Search for a local minimum. Step number 28 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -3.21D-08 DEPred=-2.13D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.64D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- -0.30820 0.00000 0.00230 0.00340 0.01331 Eigenvalues --- 0.01657 0.01700 0.01717 0.01765 0.01874 Eigenvalues --- 0.01898 0.01974 0.01999 0.02045 0.02088 Eigenvalues --- 0.02122 0.02187 0.02250 0.02273 0.02559 Eigenvalues --- 0.03560 0.03604 0.04263 0.08746 0.13381 Eigenvalues --- 0.15067 0.15817 0.15991 0.16000 0.16008 Eigenvalues --- 0.16020 0.16097 0.19132 0.21942 0.22192 Eigenvalues --- 0.22820 0.23397 0.23743 0.24115 0.24403 Eigenvalues --- 0.24848 0.24976 0.25099 0.25125 0.26697 Eigenvalues --- 0.28701 0.28757 0.30281 0.30357 0.31010 Eigenvalues --- 0.31145 0.35189 0.35386 0.35445 0.35448 Eigenvalues --- 0.35468 0.35504 0.35744 0.35810 0.36254 Eigenvalues --- 0.38131 0.39419 0.40629 0.41136 0.41707 Eigenvalues --- 0.42122 0.45729 0.46247 0.46792 0.47731 Eigenvalues --- 0.49731 0.50160 Eigenvalue 2 is 1.22D-12 Eigenvector: D44 D43 D46 D45 D18 1 0.50022 0.49334 0.48521 0.47832 0.05855 D22 D20 D42 D49 D16 1 0.05426 0.04839 0.04815 -0.04542 0.04245 Use linear search instead of GDIIS. RFO step: Lambda=-3.08204002D-01 EMin=-3.08203979D-01 I= 1 Eig= -3.08D-01 Dot1= -1.12D-05 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.12D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -3.73D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05664945 RMS(Int)= 0.00076421 Iteration 2 RMS(Cart)= 0.00147391 RMS(Int)= 0.00004060 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00004060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58586 0.00000 0.00000 -0.00791 -0.00790 2.57796 R2 3.27690 0.00001 0.00000 0.00797 0.00799 3.28489 R3 2.04403 0.00000 0.00000 0.00183 0.00183 2.04586 R4 2.68942 -0.00001 0.00000 0.01475 0.01474 2.70415 R5 2.04971 0.00000 0.00000 -0.00074 -0.00074 2.04896 R6 3.31916 -0.00006 0.00000 -0.01411 -0.01412 3.30504 R7 2.60636 0.00002 0.00000 -0.00010 -0.00012 2.60623 R8 2.73999 -0.00003 0.00000 0.01102 0.01102 2.75101 R9 2.04929 0.00000 0.00000 -0.00157 -0.00157 2.04772 R10 2.60701 0.00003 0.00000 0.00549 0.00548 2.61250 R11 3.35037 -0.00008 0.00000 -0.02097 -0.02097 3.32940 R12 2.67740 -0.00002 0.00000 0.00778 0.00777 2.68516 R13 2.04752 0.00001 0.00000 -0.00189 -0.00189 2.04563 R14 3.29796 0.00001 0.00000 0.00193 0.00191 3.29987 R15 2.63140 0.00000 0.00000 -0.00863 -0.00865 2.62275 R16 3.35446 0.00001 0.00000 0.00802 0.00803 3.36250 R17 2.60721 0.00001 0.00000 0.00771 0.00773 2.61495 R18 2.73460 -0.00002 0.00000 -0.00144 -0.00144 2.73317 R19 2.67755 -0.00003 0.00000 -0.00414 -0.00414 2.67341 R20 2.04870 0.00000 0.00000 0.00071 0.00071 2.04941 R21 2.60708 0.00001 0.00000 0.00885 0.00889 2.61597 R22 3.32225 0.00001 0.00000 0.01127 0.01129 3.33355 R23 3.29581 0.00000 0.00000 0.00362 0.00363 3.29943 R24 2.68930 -0.00001 0.00000 -0.00116 -0.00116 2.68814 R25 2.05027 0.00000 0.00000 -0.00016 -0.00016 2.05011 R26 2.58404 0.00000 0.00000 -0.00714 -0.00718 2.57686 R27 2.04945 0.00000 0.00000 -0.00048 -0.00048 2.04896 R28 3.27976 0.00000 0.00000 0.00276 0.00273 3.28250 R29 2.04389 0.00000 0.00000 -0.00033 -0.00033 2.04357 A1 1.94862 0.00001 0.00000 -0.00929 -0.00929 1.93933 A2 2.24183 0.00000 0.00000 0.00391 0.00391 2.24573 A3 2.09274 -0.00001 0.00000 0.00536 0.00536 2.09810 A4 1.97075 -0.00001 0.00000 0.00031 0.00024 1.97100 A5 2.15344 0.00000 0.00000 -0.00734 -0.00735 2.14609 A6 2.15886 0.00001 0.00000 0.00726 0.00724 2.16610 A7 1.60181 -0.00001 0.00000 0.01247 0.01246 1.61427 A8 1.92240 0.00002 0.00000 -0.00838 -0.00844 1.91396 A9 2.13136 -0.00003 0.00000 -0.01949 -0.01946 2.11190 A10 2.22915 0.00000 0.00000 0.02784 0.02787 2.25703 A11 1.98109 -0.00001 0.00000 0.00500 0.00492 1.98601 A12 2.16211 0.00002 0.00000 0.00692 0.00694 2.16905 A13 2.13950 0.00000 0.00000 -0.01215 -0.01212 2.12737 A14 2.21810 0.00001 0.00000 0.03469 0.03469 2.25280 A15 2.11542 -0.00005 0.00000 -0.02909 -0.02908 2.08634 A16 1.94946 0.00003 0.00000 -0.00554 -0.00556 1.94390 A17 1.95490 -0.00002 0.00000 0.00149 0.00147 1.95637 A18 2.14402 0.00000 0.00000 -0.01080 -0.01080 2.13323 A19 2.18373 0.00002 0.00000 0.00945 0.00946 2.19319 A20 2.35296 0.00001 0.00000 0.00812 0.00814 2.36111 A21 1.99832 -0.00001 0.00000 0.00067 0.00067 1.99899 A22 1.93169 0.00000 0.00000 -0.00873 -0.00876 1.92293 A23 1.59082 -0.00001 0.00000 0.01157 0.01157 1.60239 A24 1.94682 0.00000 0.00000 -0.01898 -0.01894 1.92788 A25 2.09215 0.00000 0.00000 0.01194 0.01193 2.10408 A26 2.24421 0.00000 0.00000 0.00703 0.00702 2.25123 A27 1.95782 0.00001 0.00000 0.00989 0.00991 1.96773 A28 2.14950 0.00001 0.00000 0.00576 0.00575 2.15526 A29 2.17586 -0.00002 0.00000 -0.01565 -0.01566 2.16019 A30 2.25071 -0.00001 0.00000 -0.00096 -0.00094 2.24976 A31 2.11265 0.00001 0.00000 0.01598 0.01600 2.12865 A32 1.91983 -0.00001 0.00000 -0.01502 -0.01506 1.90476 A33 1.99762 0.00000 0.00000 0.00624 0.00622 2.00384 A34 1.93156 0.00001 0.00000 -0.00697 -0.00696 1.92461 A35 2.35400 -0.00002 0.00000 0.00073 0.00073 2.35473 A36 1.59037 -0.00001 0.00000 0.01032 0.01033 1.60070 A37 1.98362 0.00000 0.00000 0.00940 0.00933 1.99295 A38 2.14519 0.00001 0.00000 0.00614 0.00617 2.15136 A39 2.15437 -0.00001 0.00000 -0.01554 -0.01550 2.13887 A40 1.97056 0.00000 0.00000 0.00113 0.00095 1.97151 A41 2.15825 0.00000 0.00000 0.00058 0.00060 2.15885 A42 2.15437 0.00000 0.00000 -0.00171 -0.00169 2.15268 A43 1.94864 0.00000 0.00000 -0.00184 -0.00208 1.94656 A44 2.24377 0.00000 0.00000 0.00337 0.00337 2.24713 A45 2.09078 0.00000 0.00000 -0.00152 -0.00152 2.08927 A46 1.60213 0.00000 0.00000 0.00637 0.00622 1.60835 D1 0.01395 -0.00001 0.00000 -0.01397 -0.01391 0.00004 D2 3.13865 0.00000 0.00000 0.00033 0.00032 3.13897 D3 -3.12467 0.00000 0.00000 -0.00881 -0.00877 -3.13344 D4 0.00003 0.00001 0.00000 0.00548 0.00546 0.00548 D5 -0.01248 0.00000 0.00000 0.00257 0.00257 -0.00991 D6 3.12643 0.00000 0.00000 -0.00209 -0.00207 3.12436 D7 -0.00816 0.00001 0.00000 0.02171 0.02180 0.01364 D8 3.10059 0.00001 0.00000 0.01371 0.01374 3.11433 D9 -3.13279 0.00000 0.00000 0.00753 0.00755 -3.12525 D10 -0.02405 0.00000 0.00000 -0.00047 -0.00051 -0.02456 D11 0.00776 0.00000 0.00000 0.00951 0.00950 0.01726 D12 3.12619 0.00000 0.00000 0.00889 0.00892 3.13511 D13 -0.00138 0.00000 0.00000 -0.01912 -0.01908 -0.02046 D14 -3.11061 0.00000 0.00000 -0.01163 -0.01164 -3.12225 D15 -3.11817 -0.00001 0.00000 -0.01762 -0.01758 -3.13575 D16 0.05578 -0.00001 0.00000 -0.01014 -0.01014 0.04565 D17 -2.62473 0.00000 0.00000 -0.00031 -0.00031 -2.62504 D18 0.54028 -0.00001 0.00000 -0.00343 -0.00343 0.53685 D19 0.48936 0.00000 0.00000 -0.00172 -0.00172 0.48765 D20 -2.62881 -0.00001 0.00000 -0.00484 -0.00484 -2.63364 D21 -3.12106 -0.00001 0.00000 -0.00802 -0.00807 -3.12913 D22 0.05385 -0.00001 0.00000 -0.01255 -0.01256 0.04129 D23 -0.00103 0.00000 0.00000 -0.00548 -0.00548 -0.00650 D24 -3.10931 0.00000 0.00000 -0.01000 -0.00996 -3.11927 D25 3.13097 0.00001 0.00000 0.00809 0.00803 3.13901 D26 0.00949 0.00000 0.00000 0.00484 0.00485 0.01434 D27 -3.12778 0.00001 0.00000 0.00024 0.00021 -3.12756 D28 -0.01118 0.00001 0.00000 0.00334 0.00333 -0.00784 D29 -0.02040 0.00000 0.00000 0.00442 0.00442 -0.01598 D30 3.09620 0.00000 0.00000 0.00752 0.00754 3.10374 D31 3.11829 0.00001 0.00000 -0.00058 -0.00058 3.11771 D32 0.00101 0.00001 0.00000 -0.00368 -0.00369 -0.00268 D33 -3.12299 0.00000 0.00000 0.00081 0.00081 -3.12218 D34 0.01819 0.00000 0.00000 0.00026 0.00026 0.01845 D35 -0.00035 0.00000 0.00000 0.00338 0.00337 0.00301 D36 3.14083 -0.00001 0.00000 0.00283 0.00282 -3.13954 D37 -0.00147 -0.00001 0.00000 0.00324 0.00324 0.00177 D38 3.13978 -0.00001 0.00000 0.00330 0.00329 -3.14011 D39 0.00152 0.00001 0.00000 -0.00192 -0.00192 -0.00040 D40 3.14155 0.00000 0.00000 -0.00260 -0.00260 3.13895 D41 -3.13969 0.00001 0.00000 -0.00198 -0.00198 3.14151 D42 0.00034 0.00000 0.00000 -0.00266 -0.00266 -0.00233 D43 -0.00921 0.00000 0.00000 0.00448 0.00446 -0.00475 D44 3.13086 0.00001 0.00000 0.01024 0.01025 3.14111 D45 3.13198 0.00001 0.00000 0.00454 0.00452 3.13650 D46 -0.01114 0.00002 0.00000 0.01030 0.01031 -0.00083 D47 -0.00077 -0.00001 0.00000 -0.00095 -0.00094 -0.00171 D48 3.14136 0.00000 0.00000 -0.00021 -0.00021 3.14115 D49 -3.14077 0.00000 0.00000 -0.00029 -0.00029 -3.14105 D50 0.00136 0.00000 0.00000 0.00045 0.00044 0.00181 D51 3.14091 -0.00001 0.00000 -0.00002 -0.00006 3.14085 D52 -0.00137 0.00000 0.00000 -0.00190 -0.00195 -0.00332 D53 0.00071 -0.00002 0.00000 -0.00530 -0.00528 -0.00457 D54 -3.14157 -0.00001 0.00000 -0.00717 -0.00717 3.13444 D55 -3.14141 0.00002 0.00000 0.01649 0.01642 -3.12498 D56 -0.00107 0.00003 0.00000 0.02126 0.02120 0.02012 D57 -0.01543 0.00000 0.00000 -0.00291 -0.00294 -0.01837 D58 3.12563 0.00000 0.00000 -0.00362 -0.00364 3.12200 D59 0.00019 -0.00001 0.00000 -0.01963 -0.01965 -0.01946 D60 3.14123 0.00000 0.00000 -0.00133 -0.00136 3.13987 D61 -3.14071 -0.00001 0.00000 -0.01775 -0.01778 3.12469 D62 0.00032 0.00000 0.00000 0.00054 0.00051 0.00083 D63 -0.00101 0.00003 0.00000 0.03556 0.03551 0.03450 D64 3.14082 0.00001 0.00000 0.01186 0.01179 -3.13058 D65 3.14113 0.00002 0.00000 0.01731 0.01730 -3.12475 D66 -0.00022 0.00000 0.00000 -0.00639 -0.00643 -0.00665 D67 0.00120 -0.00003 0.00000 -0.03268 -0.03276 -0.03156 D68 -3.14061 -0.00001 0.00000 -0.01133 -0.01146 3.13112 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.209266 0.001800 NO RMS Displacement 0.056880 0.001200 NO Predicted change in Energy=-2.418827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.164703 -0.892186 -0.311884 2 6 0 6.059630 0.346096 0.250834 3 16 0 4.596511 -1.560631 -0.651890 4 6 0 3.774629 -0.156411 -0.010399 5 6 0 4.702970 0.770824 0.414453 6 1 0 6.920987 0.936700 0.542175 7 6 0 2.321150 -0.074793 -0.006890 8 6 0 1.510886 1.042532 -0.086234 9 6 0 0.131137 0.706808 -0.035101 10 16 0 -1.366906 1.601634 -0.101667 11 6 0 -2.328997 0.109229 0.013307 12 6 0 -1.499899 -0.995346 0.098943 13 6 0 -3.774283 0.163979 0.008929 14 6 0 -0.127614 -0.652515 0.072412 15 1 0 1.913640 2.040564 -0.202535 16 1 0 4.408002 1.711614 0.864021 17 16 0 1.368726 -1.549462 0.142529 18 6 0 -4.602078 1.270606 -0.071362 19 6 0 -5.990658 0.962505 -0.050439 20 6 0 -6.237346 -0.376700 0.021132 21 16 0 -4.764267 -1.291818 0.120354 22 1 0 -4.230852 2.287548 -0.141801 23 1 0 -6.773643 1.710678 -0.103360 24 1 0 -1.865532 -2.013140 0.179853 25 1 0 7.059206 -1.456924 -0.542107 26 1 0 -7.189221 -0.889474 0.042105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364196 0.000000 3 S 1.738290 2.567340 0.000000 4 C 2.518872 2.354143 1.748953 0.000000 5 C 2.330200 1.430976 2.565951 1.379160 0.000000 6 H 2.155505 1.084264 3.614643 3.376359 2.227875 7 C 3.941327 3.770915 2.793029 1.455773 2.562355 8 C 5.045004 4.614077 4.076457 2.562761 3.242516 9 C 6.247984 5.946335 5.045916 3.744434 4.594328 10 S 7.936527 7.540164 6.772371 5.434559 6.148172 11 C 8.558711 8.395332 7.154969 6.109449 7.074404 12 C 7.676297 7.679128 6.168428 5.341948 6.457126 13 C 10.000093 9.838574 8.572115 7.555732 8.508615 14 C 6.308596 6.269852 4.864838 3.934524 5.047517 15 H 5.165706 4.501777 4.513128 2.885636 3.126223 16 H 3.353882 2.229016 3.611248 2.157612 1.083606 17 S 4.862089 5.060578 3.324127 2.784304 4.071223 18 C 10.984493 10.706565 9.641937 8.497606 9.331115 19 C 12.298822 12.069804 10.900280 9.829262 10.705444 20 C 12.417224 12.320341 10.919116 10.014447 11.007362 21 S 10.944813 10.947901 9.396424 8.615044 9.693790 22 H 10.872314 10.479381 9.643185 8.371256 9.078714 23 H 13.199211 12.910477 11.844101 10.712642 11.526669 24 H 8.122993 8.269173 6.531045 5.940964 7.137977 25 H 1.082620 2.208797 2.467322 3.572464 3.380786 26 H 13.358616 13.307977 11.825209 10.988455 12.013303 6 7 8 9 10 6 H 0.000000 7 C 4.741634 0.000000 8 C 5.447503 1.382475 0.000000 9 C 6.818222 2.325479 1.420927 0.000000 10 S 8.339415 4.052301 2.931642 1.746219 0.000000 11 C 9.301968 4.653831 3.952931 2.532134 1.779357 12 C 8.651044 3.931797 3.640338 2.361265 2.608110 13 C 10.736398 6.100128 5.358538 3.943211 2.806162 14 C 7.240791 2.517240 2.362845 1.387901 2.578243 15 H 5.181373 2.163117 1.082500 2.232545 3.311317 16 H 2.649371 2.881785 3.121528 4.484376 5.856126 17 S 6.096583 1.761842 2.605949 2.579521 4.180038 18 C 11.544217 7.053037 6.117235 4.766813 3.252205 19 C 12.925263 8.376397 7.502056 6.127152 4.667996 20 C 13.233980 8.563865 7.877871 6.460242 5.258333 21 S 11.903335 7.190305 6.698464 5.289958 4.468044 22 H 11.254161 6.966175 5.875433 4.640806 2.945212 23 H 13.731666 9.268898 8.311446 6.977707 5.407836 24 H 9.275545 4.617398 4.561593 3.380977 3.659846 25 H 2.631389 4.964466 6.102372 7.275777 8.974861 26 H 14.236677 9.545327 8.912968 7.492778 6.334481 11 12 13 14 15 11 C 0.000000 12 C 1.383771 0.000000 13 C 1.446329 2.554400 0.000000 14 C 2.330200 1.414709 3.737497 0.000000 15 H 4.666542 4.578197 5.993226 3.390426 0.000000 16 H 6.976999 6.543414 8.371150 5.175670 2.732689 17 S 4.054763 2.921977 5.422570 1.745985 3.647504 18 C 2.553989 3.845394 1.384309 4.872360 6.562364 19 C 3.760306 4.901266 2.356583 6.082653 7.978927 20 C 3.938449 4.778303 2.521738 6.116169 8.504809 21 S 2.811571 3.277874 1.764038 4.680765 7.470172 22 H 2.895891 4.277085 2.177320 5.052368 6.149754 23 H 4.725794 5.930925 3.376543 7.055868 8.694110 24 H 2.178758 1.084499 2.900413 2.209797 5.555257 25 H 9.534132 8.595480 10.967928 7.257761 6.230937 26 H 4.961856 5.690592 3.573887 7.065647 9.565932 16 17 18 19 20 16 H 0.000000 17 S 4.515791 0.000000 18 C 9.069232 6.606741 0.000000 19 C 10.465636 7.778672 1.422504 0.000000 20 C 10.880944 7.696910 2.322988 1.363616 0.000000 21 S 9.680091 6.138442 2.574699 2.571998 1.737022 22 H 8.716260 6.794024 1.084870 2.204768 3.339279 23 H 11.223413 8.774231 2.215938 1.084264 2.158764 24 H 7.327967 3.267539 4.281913 5.091578 4.670748 25 H 4.364139 5.732265 11.985264 13.281352 13.352244 26 H 11.913723 8.583946 3.372259 2.207928 1.081408 21 22 23 24 25 21 S 0.000000 22 H 3.628377 0.000000 23 H 3.619754 2.607689 0.000000 24 H 2.987727 4.918752 6.167381 0.000000 25 H 11.843168 11.901543 14.197672 8.971151 0.000000 26 H 2.459350 4.345025 2.637169 5.442726 14.271685 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.211796 -0.352678 -0.164521 2 6 0 6.023549 0.898468 0.345606 3 16 0 4.692223 -1.128128 -0.498026 4 6 0 3.777327 0.248170 0.074342 5 6 0 4.641384 1.246290 0.473396 6 1 0 6.843107 1.551440 0.624140 7 6 0 2.321699 0.241507 0.054900 8 6 0 1.447128 1.303529 -0.081006 9 6 0 0.089406 0.887008 -0.034803 10 16 0 -1.458449 1.685893 -0.158120 11 6 0 -2.330833 0.143651 0.004813 12 6 0 -1.438329 -0.904260 0.146737 13 6 0 -3.776543 0.110373 -0.021299 14 6 0 -0.088877 -0.480120 0.124722 15 1 0 1.790985 2.318709 -0.232589 16 1 0 4.283289 2.184679 0.880085 17 16 0 1.457348 -1.281081 0.251651 18 6 0 -4.667954 1.160623 -0.157951 19 6 0 -6.035668 0.769907 -0.143179 20 6 0 -6.202547 -0.577862 -0.020222 21 16 0 -4.678910 -1.397193 0.136215 22 1 0 -4.357432 2.194585 -0.264913 23 1 0 -6.861253 1.466467 -0.237218 24 1 0 -1.743386 -1.938313 0.264272 25 1 0 7.142173 -0.870851 -0.359361 26 1 0 -7.122103 -1.146206 0.008864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2900492 0.1089401 0.1012024 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1602.5467270333 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.77D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000982 -0.000480 0.000358 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.02958606 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003744549 -0.003084536 -0.000626022 2 6 -0.004586036 0.004878164 0.000284785 3 16 0.003266160 -0.005630170 -0.002493127 4 6 0.000286239 0.003005690 -0.001271474 5 6 0.001450663 0.000153451 0.001731012 6 1 -0.000547978 0.001098042 0.000442114 7 6 0.000275498 0.002613099 0.000797572 8 6 0.002377231 -0.000841094 0.000202964 9 6 0.000957918 0.003492769 -0.000148032 10 16 -0.001894680 0.002844545 -0.000400377 11 6 0.006903184 -0.002959027 0.000507982 12 6 -0.003825519 -0.001309264 0.000168225 13 6 -0.006347307 0.003187811 0.000635185 14 6 0.002753831 -0.002684125 0.000119800 15 1 -0.000859097 0.001242526 -0.000254891 16 1 0.001064019 0.000969275 0.000695871 17 16 -0.004042535 -0.005749724 0.000466821 18 6 0.002451620 0.000036906 0.000897407 19 6 0.000808979 0.002053589 -0.002442962 20 6 0.001399875 -0.003405224 0.002779800 21 16 0.002496432 -0.000547384 -0.002139189 22 1 0.001293504 -0.000193515 -0.000019178 23 1 0.000141967 0.000414879 -0.000346715 24 1 -0.001112125 0.000389590 -0.000161445 25 1 -0.000891666 0.000142574 0.000136662 26 1 -0.000075627 -0.000118848 0.000437213 ------------------------------------------------------------------- Cartesian Forces: Max 0.006903184 RMS 0.002325038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007234272 RMS 0.002021442 Search for a local minimum. Step number 29 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 ITU= 0 0 0 -1 0 -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95018. Iteration 1 RMS(Cart)= 0.08845217 RMS(Int)= 0.00282548 Iteration 2 RMS(Cart)= 0.00471083 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57796 0.00439 0.00674 0.00000 0.00673 2.58469 R2 3.28489 -0.00203 -0.00897 0.00000 -0.00898 3.27592 R3 2.04586 -0.00084 -0.00147 0.00000 -0.00147 2.04439 R4 2.70415 -0.00678 -0.01283 0.00000 -0.01283 2.69132 R5 2.04896 0.00028 0.00057 0.00000 0.00057 2.04953 R6 3.30504 0.00408 0.02307 0.00000 0.02307 3.32811 R7 2.60623 -0.00043 -0.00251 0.00000 -0.00251 2.60373 R8 2.75101 -0.00378 -0.01152 0.00000 -0.01152 2.73949 R9 2.04772 0.00084 0.00196 0.00000 0.00196 2.04968 R10 2.61250 -0.00271 -0.00840 0.00000 -0.00840 2.60410 R11 3.32940 0.00527 0.03234 0.00000 0.03234 3.36174 R12 2.68516 -0.00403 -0.00642 0.00000 -0.00642 2.67875 R13 2.04563 0.00085 0.00219 0.00000 0.00219 2.04782 R14 3.29987 -0.00072 -0.00325 0.00000 -0.00325 3.29663 R15 2.62275 0.00450 0.00700 0.00000 0.00700 2.62975 R16 3.36250 -0.00098 -0.00860 0.00000 -0.00860 3.35389 R17 2.61495 -0.00347 -0.00742 0.00000 -0.00742 2.60753 R18 2.73317 -0.00211 0.00160 0.00000 0.00160 2.73476 R19 2.67341 -0.00010 0.00483 0.00000 0.00483 2.67824 R20 2.04941 0.00000 -0.00061 0.00000 -0.00061 2.04880 R21 2.61597 -0.00406 -0.00854 0.00000 -0.00854 2.60743 R22 3.33355 -0.00203 -0.01099 0.00000 -0.01099 3.32256 R23 3.29943 -0.00114 -0.00397 0.00000 -0.00397 3.29546 R24 2.68814 -0.00063 0.00111 0.00000 0.00111 2.68925 R25 2.05011 0.00026 0.00017 0.00000 0.00017 2.05028 R26 2.57686 0.00391 0.00683 0.00000 0.00683 2.58370 R27 2.04896 0.00020 0.00045 0.00000 0.00045 2.04941 R28 3.28250 -0.00102 -0.00281 0.00000 -0.00280 3.27969 R29 2.04357 0.00013 0.00032 0.00000 0.00032 2.04388 A1 1.93933 0.00271 0.01089 0.00000 0.01089 1.95022 A2 2.24573 -0.00100 -0.00556 0.00000 -0.00556 2.24018 A3 2.09810 -0.00171 -0.00531 0.00000 -0.00531 2.09279 A4 1.97100 0.00004 -0.00081 0.00000 -0.00081 1.97019 A5 2.14609 0.00128 0.01047 0.00000 0.01047 2.15656 A6 2.16610 -0.00133 -0.00987 0.00000 -0.00987 2.15623 A7 1.61427 -0.00477 -0.01331 0.00000 -0.01331 1.60096 A8 1.91396 0.00378 0.00625 0.00000 0.00625 1.92021 A9 2.11190 0.00219 0.01726 0.00000 0.01726 2.12916 A10 2.25703 -0.00597 -0.02351 0.00000 -0.02351 2.23351 A11 1.98601 -0.00176 -0.00293 0.00000 -0.00292 1.98309 A12 2.16905 -0.00049 -0.01118 0.00000 -0.01118 2.15787 A13 2.12737 0.00227 0.01446 0.00000 0.01445 2.14183 A14 2.25280 -0.00723 -0.03039 0.00000 -0.03039 2.22240 A15 2.08634 0.00416 0.02785 0.00000 0.02785 2.11419 A16 1.94390 0.00307 0.00233 0.00000 0.00233 1.94623 A17 1.95637 -0.00089 0.00096 0.00000 0.00096 1.95733 A18 2.13323 0.00174 0.01346 0.00000 0.01346 2.14669 A19 2.19319 -0.00085 -0.01464 0.00000 -0.01464 2.17855 A20 2.36111 -0.00196 -0.01033 0.00000 -0.01033 2.35077 A21 1.99899 -0.00016 -0.00018 0.00000 -0.00018 1.99880 A22 1.92293 0.00212 0.01043 0.00000 0.01043 1.93336 A23 1.60239 -0.00365 -0.01197 0.00000 -0.01197 1.59042 A24 1.92788 0.00573 0.01868 0.00000 0.01868 1.94655 A25 2.10408 -0.00338 -0.01058 0.00000 -0.01058 2.09350 A26 2.25123 -0.00235 -0.00810 0.00000 -0.00810 2.24313 A27 1.96773 -0.00255 -0.00956 0.00000 -0.00956 1.95817 A28 2.15526 0.00006 -0.00549 0.00000 -0.00549 2.14977 A29 2.16019 0.00249 0.01499 0.00000 0.01500 2.17519 A30 2.24976 -0.00078 0.00031 0.00000 0.00031 2.25007 A31 2.12865 -0.00386 -0.01485 0.00000 -0.01485 2.11380 A32 1.90476 0.00464 0.01455 0.00000 0.01455 1.91931 A33 2.00384 -0.00165 -0.00758 0.00000 -0.00758 1.99626 A34 1.92461 0.00178 0.00782 0.00000 0.00782 1.93243 A35 2.35473 -0.00013 -0.00025 0.00000 -0.00025 2.35448 A36 1.60070 -0.00379 -0.01093 0.00000 -0.01093 1.58977 A37 1.99295 -0.00219 -0.00900 0.00000 -0.00900 1.98396 A38 2.15136 -0.00021 -0.00554 0.00000 -0.00554 2.14582 A39 2.13887 0.00241 0.01446 0.00000 0.01447 2.15333 A40 1.97151 -0.00059 -0.00106 0.00000 -0.00105 1.97046 A41 2.15885 -0.00012 -0.00063 0.00000 -0.00063 2.15822 A42 2.15268 0.00072 0.00181 0.00000 0.00181 2.15449 A43 1.94656 0.00048 0.00217 0.00000 0.00218 1.94874 A44 2.24713 -0.00013 -0.00323 0.00000 -0.00323 2.24390 A45 2.08927 -0.00033 0.00128 0.00000 0.00128 2.09054 A46 1.60835 -0.00228 -0.00608 0.00000 -0.00607 1.60228 D1 0.00004 0.00057 0.01454 0.00000 0.01454 0.01458 D2 3.13897 0.00010 -0.00422 0.00000 -0.00422 3.13475 D3 -3.13344 0.00031 0.00588 0.00000 0.00588 -3.12757 D4 0.00548 -0.00015 -0.01288 0.00000 -0.01288 -0.00740 D5 -0.00991 -0.00021 -0.00274 0.00000 -0.00274 -0.01265 D6 3.12436 0.00003 0.00508 0.00000 0.00508 3.12944 D7 0.01364 -0.00075 -0.02270 0.00000 -0.02270 -0.00906 D8 3.11433 -0.00031 -0.01151 0.00000 -0.01151 3.10282 D9 -3.12525 -0.00028 -0.00399 0.00000 -0.00398 -3.12923 D10 -0.02456 0.00016 0.00720 0.00000 0.00720 -0.01735 D11 0.01726 -0.00018 -0.00984 0.00000 -0.00984 0.00742 D12 3.13511 -0.00023 -0.01030 0.00000 -0.01030 3.12482 D13 -0.02046 0.00052 0.01984 0.00000 0.01984 -0.00063 D14 -3.12225 0.00016 0.00943 0.00000 0.00943 -3.11282 D15 -3.13575 0.00041 0.01956 0.00000 0.01956 -3.11619 D16 0.04565 0.00005 0.00916 0.00000 0.00916 0.05480 D17 -2.62504 -0.00004 -0.02470 0.00000 -0.02470 -2.64975 D18 0.53685 0.00001 -0.01378 0.00000 -0.01378 0.52307 D19 0.48765 0.00008 -0.02464 0.00000 -0.02464 0.46301 D20 -2.63364 0.00013 -0.01372 0.00000 -0.01372 -2.64736 D21 -3.12913 0.00009 0.01029 0.00000 0.01030 -3.11883 D22 0.04129 0.00014 0.01754 0.00000 0.01754 0.05883 D23 -0.00650 0.00007 0.00054 0.00000 0.00054 -0.00596 D24 -3.11927 0.00011 0.00779 0.00000 0.00778 -3.11149 D25 3.13901 -0.00022 -0.01028 0.00000 -0.01027 3.12873 D26 0.01434 -0.00006 -0.00051 0.00000 -0.00051 0.01382 D27 -3.12756 0.00000 0.00463 0.00000 0.00463 -3.12294 D28 -0.00784 -0.00002 -0.00025 0.00000 -0.00025 -0.00809 D29 -0.01598 0.00000 -0.00220 0.00000 -0.00220 -0.01819 D30 3.10374 -0.00002 -0.00708 0.00000 -0.00708 3.09665 D31 3.11771 0.00007 -0.00365 0.00000 -0.00365 3.11406 D32 -0.00268 0.00011 0.00118 0.00000 0.00118 -0.00150 D33 -3.12218 -0.00002 0.00432 0.00000 0.00432 -3.11787 D34 0.01845 0.00000 0.00002 0.00000 0.00002 0.01848 D35 0.00301 -0.00008 0.00037 0.00000 0.00037 0.00339 D36 -3.13954 -0.00006 -0.00392 0.00000 -0.00392 3.13973 D37 0.00177 -0.00011 -0.00248 0.00000 -0.00248 -0.00071 D38 -3.14011 -0.00008 -0.00556 0.00000 -0.00556 3.13751 D39 -0.00040 0.00009 0.00311 0.00000 0.00311 0.00271 D40 3.13895 0.00010 0.01548 0.00000 0.01548 -3.12875 D41 3.14151 0.00006 0.00653 0.00000 0.00652 -3.13515 D42 -0.00233 0.00007 0.01889 0.00000 0.01889 0.01657 D43 -0.00475 0.00022 0.15679 0.00000 0.15679 0.15205 D44 3.14111 -0.00010 0.15456 0.00000 0.15456 -2.98752 D45 3.13650 0.00026 0.15314 0.00000 0.15314 -2.99355 D46 -0.00083 -0.00006 0.15090 0.00000 0.15090 0.15007 D47 -0.00171 0.00000 -0.00228 0.00000 -0.00228 -0.00400 D48 3.14115 -0.00003 0.00339 0.00000 0.00339 -3.13865 D49 -3.14105 -0.00001 -0.01484 0.00000 -0.01483 3.12730 D50 0.00181 -0.00004 -0.00917 0.00000 -0.00917 -0.00736 D51 3.14085 -0.00005 -0.00109 0.00000 -0.00109 3.13976 D52 -0.00332 0.00017 0.01398 0.00000 0.01398 0.01066 D53 -0.00457 0.00023 0.00089 0.00000 0.00089 -0.00368 D54 3.13444 0.00044 0.01596 0.00000 0.01596 -3.13278 D55 -3.12498 -0.00063 -0.01198 0.00000 -0.01198 -3.13696 D56 0.02012 -0.00088 -0.01381 0.00000 -0.01381 0.00632 D57 -0.01837 0.00008 0.00037 0.00000 0.00037 -0.01800 D58 3.12200 0.00010 -0.00516 0.00000 -0.00516 3.11684 D59 -0.01946 0.00085 0.01747 0.00000 0.01747 -0.00198 D60 3.13987 0.00011 0.00584 0.00000 0.00584 -3.13747 D61 3.12469 0.00064 0.00235 0.00000 0.00236 3.12705 D62 0.00083 -0.00009 -0.00928 0.00000 -0.00927 -0.00844 D63 0.03450 -0.00150 -0.02768 0.00000 -0.02768 0.00682 D64 -3.13058 -0.00047 -0.00560 0.00000 -0.00560 -3.13618 D65 -3.12475 -0.00078 -0.01611 0.00000 -0.01611 -3.14086 D66 -0.00665 0.00025 0.00597 0.00000 0.00597 -0.00068 D67 -0.03156 0.00143 0.02401 0.00000 0.02401 -0.00755 D68 3.13112 0.00051 0.00419 0.00000 0.00419 3.13531 Item Value Threshold Converged? Maximum Force 0.007234 0.000450 NO RMS Force 0.002021 0.000300 NO Maximum Displacement 0.397103 0.001800 NO RMS Displacement 0.089295 0.001200 NO Predicted change in Energy=-6.754772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.172161 -0.819469 -0.334371 2 6 0 6.012197 0.401215 0.261540 3 16 0 4.648089 -1.557235 -0.705945 4 6 0 3.762558 -0.197112 -0.022146 5 6 0 4.644377 0.752845 0.445189 6 1 0 6.839550 1.026065 0.579860 7 6 0 2.313758 -0.146763 -0.020389 8 6 0 1.516560 0.977128 -0.038203 9 6 0 0.136807 0.654268 -0.000284 10 16 0 -1.341055 1.580963 -0.021395 11 6 0 -2.313413 0.096730 0.017377 12 6 0 -1.517051 -1.029808 0.043613 13 6 0 -3.758209 0.179490 0.022557 14 6 0 -0.136417 -0.709759 0.036380 15 1 0 1.915127 1.982297 -0.109591 16 1 0 4.318870 1.665947 0.931746 17 16 0 1.341775 -1.634829 0.054406 18 6 0 -4.563830 1.284450 -0.161456 19 6 0 -5.955444 0.994614 -0.093663 20 6 0 -6.212703 -0.327901 0.138926 21 16 0 -4.748992 -1.247931 0.291201 22 1 0 -4.169462 2.277089 -0.351939 23 1 0 -6.731745 1.741469 -0.218992 24 1 0 -1.915728 -2.037924 0.057750 25 1 0 7.093221 -1.331572 -0.578880 26 1 0 -7.170121 -0.822349 0.232089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367760 0.000000 3 S 1.733540 2.575334 0.000000 4 C 2.508186 2.345069 1.761160 0.000000 5 C 2.326802 1.424185 2.581006 1.377833 0.000000 6 H 2.165000 1.084564 3.623429 3.365480 2.216206 7 C 3.929172 3.749429 2.812210 1.449676 2.541229 8 C 4.999010 4.542277 4.083547 2.534483 3.172887 9 C 6.221657 5.886663 5.073497 3.724433 4.530602 10 S 7.893570 7.452662 6.796083 5.404481 6.060436 11 C 8.542138 8.334754 7.191754 6.083201 7.001740 12 C 7.701370 7.667131 6.232894 5.345277 6.426688 13 C 9.986870 9.775844 8.614685 7.530324 8.432723 14 C 6.320416 6.252233 4.915360 3.932969 5.016207 15 H 5.101251 4.407215 4.511431 2.858404 3.044362 16 H 3.348886 2.217224 3.630334 2.165729 1.084643 17 S 4.914121 5.099140 3.393504 2.816573 4.094005 18 C 10.941566 10.621270 9.655625 8.458320 9.243468 19 C 12.264895 11.987607 10.923450 9.791062 10.616262 20 C 12.403649 12.247237 10.962749 9.977418 10.915035 21 S 10.947443 10.886862 9.454899 8.581894 9.605322 22 H 10.795284 10.371183 9.621672 8.315490 8.980117 23 H 13.156083 12.823231 11.858297 10.673671 11.438299 24 H 8.188549 8.297164 6.625556 5.969749 7.139571 25 H 1.081844 2.208500 2.458808 3.562340 3.374959 26 H 13.354302 13.239014 11.878134 10.953494 11.920949 6 7 8 9 10 6 H 0.000000 7 C 4.713663 0.000000 8 C 5.358976 1.378032 0.000000 9 C 6.738069 2.319735 1.417531 0.000000 10 S 8.221418 4.042610 2.920764 1.744501 0.000000 11 C 9.217201 4.633727 3.930252 2.512915 1.774805 12 C 8.622469 3.931789 3.638307 2.360780 2.617504 13 C 10.646116 6.080878 5.335083 3.923912 2.794404 14 C 7.209201 2.514666 2.362940 1.391605 2.588802 15 H 5.063563 2.167893 1.083659 2.222169 3.282007 16 H 2.624329 2.865825 3.044374 4.402479 5.740248 17 S 6.130416 1.778957 2.619436 2.587451 4.188632 18 C 11.430372 7.026342 6.089399 4.745428 3.239416 19 C 12.812748 8.347923 7.472230 6.102465 4.652055 20 C 13.129697 8.529872 7.840661 6.426531 5.234731 21 S 11.813073 7.154865 6.657067 5.251129 4.440089 22 H 11.118978 6.929439 5.841162 4.615318 2.931508 23 H 13.613597 9.242618 8.285616 6.957503 5.396698 24 H 9.290615 4.633697 4.569502 3.385877 3.665086 25 H 2.639220 4.955699 6.059833 7.257412 8.940395 26 H 14.135362 9.511263 8.875224 7.458256 6.310164 11 12 13 14 15 11 C 0.000000 12 C 1.379844 0.000000 13 C 1.447174 2.546691 0.000000 14 C 2.321658 1.417262 3.729388 0.000000 15 H 4.631635 4.569037 5.954353 3.387818 0.000000 16 H 6.876459 6.489518 8.262892 5.127889 2.638643 17 S 4.044758 2.922166 5.413188 1.743884 3.665956 18 C 2.550889 3.831541 1.379790 4.859834 6.516638 19 C 3.752721 4.880212 2.346439 6.064888 7.932318 20 C 3.924225 4.748779 2.509088 6.089136 8.453425 21 S 2.795556 3.248741 1.758224 4.650850 7.416569 22 H 2.887088 4.257619 2.170092 5.033637 6.096545 23 H 4.720455 5.911174 3.367497 7.040745 8.650917 24 H 2.171758 1.084178 2.883211 2.220456 5.555685 25 H 9.533118 8.638018 10.972629 7.282367 6.165600 26 H 4.947567 5.660014 3.562124 7.037326 9.514437 16 17 18 19 20 16 H 0.000000 17 S 4.530777 0.000000 18 C 8.957845 6.591279 0.000000 19 C 10.347158 7.757919 1.423092 0.000000 20 C 10.747930 7.667160 2.325658 1.367233 0.000000 21 S 9.546052 6.107635 2.579173 2.575394 1.735538 22 H 8.606574 6.770668 1.084962 2.213861 3.346902 23 H 11.110625 8.755333 2.216311 1.084501 2.163285 24 H 7.304296 3.282350 4.254253 5.053566 4.625447 25 H 4.354784 5.794148 11.954273 13.263267 13.363016 26 H 11.776164 8.552430 3.374349 2.209730 1.081577 21 22 23 24 25 21 S 0.000000 22 H 3.629773 0.000000 23 H 3.623275 2.621042 0.000000 24 H 2.950589 4.885336 6.128167 0.000000 25 H 11.874429 11.828862 14.166961 9.058995 0.000000 26 H 2.458959 4.353339 2.639851 5.395986 14.295451 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.210903 -0.253527 -0.146400 2 6 0 5.959977 0.979652 0.389392 3 16 0 4.745780 -1.102861 -0.516814 4 6 0 3.760020 0.226890 0.084618 5 6 0 4.568670 1.250998 0.527012 6 1 0 6.738370 1.669555 0.696663 7 6 0 2.311313 0.184636 0.052613 8 6 0 1.445764 1.253423 -0.033935 9 6 0 0.088504 0.845100 -0.011241 10 16 0 -1.443689 1.673671 -0.106833 11 6 0 -2.321543 0.133547 -0.021277 12 6 0 -1.456868 -0.937560 0.073785 13 6 0 -3.768375 0.124013 -0.051261 14 6 0 -0.099308 -0.530625 0.081885 15 1 0 1.782031 2.277843 -0.142592 16 1 0 4.174587 2.162108 0.964078 17 16 0 1.433190 -1.357691 0.174328 18 6 0 -4.637055 1.166024 -0.303111 19 6 0 -6.008957 0.791193 -0.252349 20 6 0 -6.188261 -0.533445 0.034896 21 16 0 -4.673828 -1.350463 0.260871 22 1 0 -4.301265 2.172407 -0.530226 23 1 0 -6.827330 1.480656 -0.428561 24 1 0 -1.791652 -1.967462 0.125396 25 1 0 7.168044 -0.716090 -0.347156 26 1 0 -7.114726 -1.083416 0.129788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838007 0.1093694 0.1016636 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.3539775927 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.74D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Lowest energy guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000027 0.000019 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001291 0.000499 -0.000329 Ang= -0.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03070441 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637875 -0.000122919 -0.000245016 2 6 -0.001023537 0.000254464 0.000519703 3 16 -0.001127877 0.001234509 0.000482741 4 6 0.000268897 -0.002093379 -0.001187889 5 6 0.001067992 0.001002740 0.000391960 6 1 0.000190243 -0.000068891 -0.000238638 7 6 -0.000741238 -0.002503588 0.000825154 8 6 -0.000903389 0.001214578 -0.000598208 9 6 0.000945849 0.000516927 -0.000157561 10 16 -0.000373603 0.000111443 0.000468877 11 6 0.000132550 -0.000478409 -0.000077530 12 6 0.000157560 -0.000168240 -0.000025197 13 6 -0.000303257 0.000358675 -0.000146766 14 6 -0.000506296 -0.000256628 0.000117072 15 1 0.000315193 -0.000139613 0.000016079 16 1 -0.000249921 -0.000164545 -0.000014330 17 16 0.001322328 0.001406680 -0.000290161 18 6 0.000064571 0.000068831 -0.000067521 19 6 0.000046469 0.000046609 -0.000153784 20 6 0.000023239 -0.000236995 0.000121083 21 16 0.000200705 0.000034896 0.000035744 22 1 0.000137132 -0.000042087 0.000034280 23 1 -0.000011178 0.000013203 -0.000004081 24 1 -0.000110705 0.000077838 0.000066177 25 1 -0.000134671 -0.000085939 0.000096014 26 1 -0.000024931 0.000019843 0.000031798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503588 RMS 0.000620221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001938690 RMS 0.000296131 Search for a local minimum. Step number 30 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 30 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 ITU= 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -80.37033 0.00000 0.00184 0.00649 0.01199 Eigenvalues --- 0.01526 0.01663 0.01699 0.01738 0.01811 Eigenvalues --- 0.01885 0.01948 0.01975 0.02025 0.02057 Eigenvalues --- 0.02090 0.02142 0.02230 0.02263 0.02345 Eigenvalues --- 0.02777 0.03656 0.03805 0.04351 0.13195 Eigenvalues --- 0.15672 0.15926 0.15988 0.15996 0.16000 Eigenvalues --- 0.16009 0.16299 0.17829 0.21652 0.22075 Eigenvalues --- 0.23021 0.23641 0.23906 0.24293 0.24605 Eigenvalues --- 0.24734 0.25006 0.25053 0.26255 0.27210 Eigenvalues --- 0.28666 0.28779 0.30289 0.30349 0.31001 Eigenvalues --- 0.31147 0.35363 0.35401 0.35438 0.35447 Eigenvalues --- 0.35477 0.35503 0.35764 0.35813 0.36297 Eigenvalues --- 0.37798 0.39559 0.40832 0.41025 0.41637 Eigenvalues --- 0.42213 0.45239 0.46424 0.46777 0.47664 Eigenvalues --- 0.49844 0.50223 RFO step: Lambda=-8.03703349D+01 EMin=-8.03703347D+01 I= 1 Eig= -8.04D+01 Dot1= -4.42D-04 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.42D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 4.60D-05. Quartic linear search produced a step of -0.00573. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.01953970 RMS(Int)= 0.00011018 Iteration 2 RMS(Cart)= 0.00032012 RMS(Int)= 0.00003192 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58469 0.00034 0.00000 0.01184 0.01185 2.59655 R2 3.27592 0.00025 0.00000 0.00878 0.00876 3.28467 R3 2.04439 -0.00010 0.00000 -0.00328 -0.00328 2.04111 R4 2.69132 -0.00055 0.00000 -0.01882 -0.01880 2.67252 R5 2.04953 0.00004 0.00000 0.00128 0.00128 2.05081 R6 3.32811 -0.00164 0.00001 -0.05794 -0.05795 3.27016 R7 2.60373 0.00085 0.00000 0.02996 0.02997 2.63370 R8 2.73949 -0.00037 0.00000 -0.01181 -0.01181 2.72768 R9 2.04968 -0.00007 0.00000 -0.00265 -0.00265 2.04703 R10 2.60410 0.00092 0.00000 0.03240 0.03244 2.63654 R11 3.36174 -0.00194 0.00001 -0.06834 -0.06835 3.29339 R12 2.67875 -0.00044 0.00000 -0.01489 -0.01484 2.66391 R13 2.04782 -0.00001 0.00000 -0.00082 -0.00082 2.04700 R14 3.29663 0.00021 0.00000 0.00757 0.00758 3.30421 R15 2.62975 0.00056 0.00000 0.01957 0.01958 2.64933 R16 3.35389 0.00006 0.00000 0.00209 0.00208 3.35598 R17 2.60753 -0.00016 0.00000 -0.00602 -0.00603 2.60149 R18 2.73476 -0.00012 0.00000 -0.00344 -0.00344 2.73132 R19 2.67824 -0.00017 0.00000 -0.00518 -0.00519 2.67305 R20 2.04880 -0.00003 0.00000 -0.00116 -0.00116 2.04764 R21 2.60743 -0.00020 0.00000 -0.00725 -0.00725 2.60018 R22 3.32256 -0.00014 0.00000 -0.00544 -0.00543 3.31713 R23 3.29546 0.00012 0.00000 0.00447 0.00441 3.29987 R24 2.68925 0.00004 0.00000 0.00188 0.00188 2.69113 R25 2.05028 0.00000 0.00000 0.00003 0.00003 2.05031 R26 2.58370 0.00023 0.00000 0.00798 0.00798 2.59167 R27 2.04941 0.00002 0.00000 0.00065 0.00065 2.05006 R28 3.27969 -0.00005 0.00000 -0.00163 -0.00164 3.27805 R29 2.04388 0.00002 0.00000 0.00058 0.00058 2.04446 A1 1.95022 -0.00015 0.00000 -0.00586 -0.00586 1.94436 A2 2.24018 0.00017 0.00000 0.00642 0.00642 2.24660 A3 2.09279 -0.00003 0.00000 -0.00056 -0.00056 2.09223 A4 1.97019 -0.00001 0.00000 0.00007 0.00011 1.97029 A5 2.15656 -0.00025 0.00000 -0.00916 -0.00918 2.14738 A6 2.15623 0.00026 0.00000 0.00914 0.00912 2.16535 A7 1.60096 0.00008 0.00000 0.00369 0.00361 1.60457 A8 1.92021 0.00038 0.00000 0.01263 0.01263 1.93285 A9 2.12916 0.00009 0.00001 0.00407 0.00408 2.13324 A10 2.23351 -0.00047 -0.00001 -0.01671 -0.01671 2.21680 A11 1.98309 -0.00031 0.00000 -0.01053 -0.01049 1.97260 A12 2.15787 0.00044 0.00000 0.01557 0.01555 2.17341 A13 2.14183 -0.00014 0.00000 -0.00509 -0.00511 2.13672 A14 2.22240 -0.00045 -0.00001 -0.01640 -0.01642 2.20598 A15 2.11419 -0.00014 0.00001 -0.00365 -0.00366 2.11053 A16 1.94623 0.00059 0.00000 0.02015 0.02018 1.96641 A17 1.95733 -0.00042 0.00000 -0.01448 -0.01439 1.94295 A18 2.14669 -0.00014 0.00000 -0.00513 -0.00519 2.14150 A19 2.17855 0.00056 0.00000 0.01980 0.01974 2.19829 A20 2.35077 0.00041 0.00000 0.01459 0.01455 2.36532 A21 1.99880 -0.00017 0.00000 -0.00560 -0.00555 1.99325 A22 1.93336 -0.00024 0.00000 -0.00895 -0.00896 1.92440 A23 1.59042 -0.00004 0.00000 -0.00085 -0.00083 1.58959 A24 1.94655 0.00023 0.00001 0.00797 0.00795 1.95451 A25 2.09350 -0.00026 0.00000 -0.00937 -0.00937 2.08413 A26 2.24313 0.00003 0.00000 0.00140 0.00141 2.24454 A27 1.95817 -0.00011 0.00000 -0.00392 -0.00395 1.95422 A28 2.14977 -0.00008 0.00000 -0.00321 -0.00320 2.14657 A29 2.17519 0.00019 0.00000 0.00710 0.00712 2.18231 A30 2.25007 0.00008 0.00000 0.00334 0.00334 2.25341 A31 2.11380 -0.00033 0.00000 -0.01210 -0.01211 2.10168 A32 1.91931 0.00025 0.00000 0.00877 0.00878 1.92809 A33 1.99626 0.00016 0.00000 0.00575 0.00576 2.00202 A34 1.93243 -0.00002 0.00000 -0.00142 -0.00147 1.93096 A35 2.35448 -0.00014 0.00000 -0.00434 -0.00430 2.35018 A36 1.58977 0.00002 0.00000 0.00143 0.00127 1.59105 A37 1.98396 -0.00015 0.00000 -0.00519 -0.00519 1.97877 A38 2.14582 -0.00008 0.00000 -0.00304 -0.00304 2.14278 A39 2.15333 0.00022 0.00000 0.00822 0.00823 2.16156 A40 1.97046 0.00000 0.00000 -0.00013 -0.00013 1.97032 A41 2.15822 0.00000 0.00000 0.00010 0.00011 2.15833 A42 2.15449 0.00000 0.00000 0.00003 0.00004 2.15453 A43 1.94874 -0.00002 0.00000 -0.00102 -0.00103 1.94771 A44 2.24390 -0.00001 0.00000 -0.00041 -0.00041 2.24349 A45 2.09054 0.00003 0.00000 0.00143 0.00144 2.09198 A46 1.60228 -0.00008 0.00000 -0.00241 -0.00241 1.59987 D1 0.01458 -0.00001 0.00000 -0.00010 -0.00011 0.01447 D2 3.13475 0.00007 0.00000 0.00255 0.00251 3.13727 D3 -3.12757 0.00004 0.00000 0.00138 0.00139 -3.12618 D4 -0.00740 0.00012 0.00000 0.00403 0.00402 -0.00338 D5 -0.01265 -0.00002 0.00000 -0.00072 -0.00072 -0.01337 D6 3.12944 -0.00006 0.00000 -0.00206 -0.00207 3.12737 D7 -0.00906 0.00004 -0.00001 0.00112 0.00110 -0.00796 D8 3.10282 -0.00002 0.00000 -0.00098 -0.00100 3.10182 D9 -3.12923 -0.00004 0.00000 -0.00128 -0.00130 -3.13053 D10 -0.01735 -0.00009 0.00000 -0.00337 -0.00340 -0.02075 D11 0.00742 0.00004 0.00000 0.00138 0.00138 0.00880 D12 3.12482 0.00003 0.00000 0.00110 0.00110 3.12591 D13 -0.00063 -0.00005 0.00001 -0.00165 -0.00165 -0.00228 D14 -3.11282 0.00000 0.00000 0.00003 0.00000 -3.11282 D15 -3.11619 -0.00005 0.00001 -0.00176 -0.00175 -3.11794 D16 0.05480 -0.00001 0.00000 -0.00008 -0.00010 0.05470 D17 -2.64975 0.00013 -0.00001 0.00500 0.00501 -2.64474 D18 0.52307 0.00000 0.00000 0.00037 0.00036 0.52343 D19 0.46301 0.00014 -0.00001 0.00519 0.00518 0.46819 D20 -2.64736 0.00001 0.00000 0.00055 0.00053 -2.64683 D21 -3.11883 0.00007 0.00000 0.00307 0.00307 -3.11576 D22 0.05883 -0.00008 0.00001 -0.00268 -0.00261 0.05622 D23 -0.00596 0.00019 0.00000 0.00704 0.00708 0.00113 D24 -3.11149 0.00003 0.00000 0.00129 0.00141 -3.11008 D25 3.12873 -0.00006 0.00000 -0.00239 -0.00234 3.12640 D26 0.01382 -0.00016 0.00000 -0.00581 -0.00583 0.00799 D27 -3.12294 -0.00018 0.00000 -0.00681 -0.00674 -3.12967 D28 -0.00809 -0.00013 0.00000 -0.00494 -0.00485 -0.01295 D29 -0.01819 -0.00004 0.00000 -0.00156 -0.00148 -0.01967 D30 3.09665 0.00001 0.00000 0.00031 0.00041 3.09706 D31 3.11406 -0.00009 0.00000 -0.00374 -0.00371 3.11035 D32 -0.00150 -0.00014 0.00000 -0.00558 -0.00557 -0.00707 D33 -3.11787 0.00004 0.00000 0.00168 0.00172 -3.11614 D34 0.01848 0.00000 0.00000 0.00026 0.00030 0.01878 D35 0.00339 0.00009 0.00000 0.00347 0.00349 0.00688 D36 3.13973 0.00005 0.00000 0.00204 0.00207 -3.14138 D37 -0.00071 0.00017 0.00000 0.00656 0.00661 0.00590 D38 3.13751 0.00014 0.00000 0.00539 0.00542 -3.14025 D39 0.00271 -0.00014 0.00000 -0.00577 -0.00578 -0.00306 D40 -3.12875 -0.00008 0.00000 -0.00312 -0.00316 -3.13192 D41 -3.13515 -0.00011 0.00000 -0.00445 -0.00443 -3.13958 D42 0.01657 -0.00005 0.00001 -0.00180 -0.00181 0.01476 D43 0.15205 0.00015 0.00005 0.00532 0.00538 0.15742 D44 -2.98752 0.00015 0.00005 0.00519 0.00525 -2.98227 D45 -2.99355 0.00012 0.00005 0.00394 0.00397 -2.98958 D46 0.15007 0.00012 0.00005 0.00381 0.00384 0.15392 D47 -0.00400 0.00004 0.00000 0.00155 0.00151 -0.00249 D48 -3.13865 0.00009 0.00000 0.00340 0.00335 -3.13530 D49 3.12730 -0.00003 0.00000 -0.00122 -0.00124 3.12606 D50 -0.00736 0.00002 0.00000 0.00064 0.00060 -0.00676 D51 3.13976 -0.00001 0.00000 -0.00026 -0.00026 3.13950 D52 0.01066 0.00000 0.00000 -0.00001 -0.00001 0.01066 D53 -0.00368 -0.00002 0.00000 -0.00016 -0.00016 -0.00384 D54 -3.13278 -0.00001 0.00000 0.00009 0.00009 -3.13269 D55 -3.13696 -0.00002 0.00000 -0.00132 -0.00132 -3.13828 D56 0.00632 -0.00001 0.00000 -0.00142 -0.00143 0.00489 D57 -0.01800 0.00009 0.00000 0.00306 0.00307 -0.01493 D58 3.11684 0.00004 0.00000 0.00127 0.00131 3.11814 D59 -0.00198 0.00006 0.00001 0.00226 0.00227 0.00029 D60 -3.13747 0.00001 0.00000 0.00011 0.00011 -3.13736 D61 3.12705 0.00004 0.00000 0.00192 0.00192 3.12897 D62 -0.00844 -0.00001 0.00000 -0.00023 -0.00023 -0.00867 D63 0.00682 -0.00007 -0.00001 -0.00333 -0.00334 0.00348 D64 -3.13618 -0.00004 0.00000 -0.00176 -0.00176 -3.13794 D65 -3.14086 -0.00002 0.00000 -0.00118 -0.00119 3.14113 D66 -0.00068 0.00001 0.00000 0.00039 0.00039 -0.00029 D67 -0.00755 0.00005 0.00001 0.00277 0.00277 -0.00478 D68 3.13531 0.00003 0.00000 0.00135 0.00135 3.13666 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.071092 0.001800 NO RMS Displacement 0.019617 0.001200 NO Predicted change in Energy=-6.283120D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.146686 -0.823485 -0.330109 2 6 0 5.983351 0.401221 0.271042 3 16 0 4.615330 -1.555080 -0.705563 4 6 0 3.745649 -0.219603 -0.031201 5 6 0 4.624342 0.749384 0.449777 6 1 0 6.816282 1.020265 0.588475 7 6 0 2.303339 -0.162944 -0.028273 8 6 0 1.520204 0.991553 -0.048557 9 6 0 0.146149 0.679711 -0.004718 10 16 0 -1.342335 1.597109 -0.014493 11 6 0 -2.302363 0.103427 0.018801 12 6 0 -1.507022 -1.019955 0.043579 13 6 0 -3.745291 0.187023 0.022938 14 6 0 -0.130581 -0.694178 0.032095 15 1 0 1.944808 1.985505 -0.120322 16 1 0 4.281249 1.654989 0.935140 17 16 0 1.349910 -1.620090 0.042497 18 6 0 -4.551573 1.286394 -0.162915 19 6 0 -5.941815 0.985661 -0.093555 20 6 0 -6.189164 -0.341989 0.145295 21 16 0 -4.717907 -1.248616 0.295345 22 1 0 -4.156740 2.278489 -0.355349 23 1 0 -6.724316 1.726345 -0.219901 24 1 0 -1.907965 -2.026519 0.057177 25 1 0 7.063687 -1.339490 -0.573993 26 1 0 -7.143032 -0.843209 0.242168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374033 0.000000 3 S 1.738174 2.579216 0.000000 4 C 2.493792 2.341812 1.730494 0.000000 5 C 2.323719 1.414238 2.577877 1.393692 0.000000 6 H 2.166003 1.085243 3.626448 3.368985 2.212965 7 C 3.911359 3.735018 2.782457 1.443425 2.539277 8 C 4.977747 4.513349 4.061625 2.533733 3.153197 9 C 6.194507 5.850344 5.045697 3.710238 4.501737 10 S 7.876821 7.428146 6.775518 5.402619 6.044453 11 C 8.506899 8.294899 7.150511 6.056838 6.970096 12 C 7.665343 7.627396 6.191184 5.313822 6.394465 13 C 9.949722 9.734162 8.571209 7.502163 8.399357 14 C 6.289037 6.215879 4.879442 3.905686 4.986744 15 H 5.058676 4.355795 4.473246 2.848415 3.005479 16 H 3.350155 2.215876 3.620505 2.175954 1.083240 17 S 4.876727 5.060306 3.350639 2.776032 4.062288 18 C 10.905608 10.580949 9.612521 8.433817 9.212013 19 C 12.225417 11.945044 10.875809 9.762351 10.582755 20 C 12.354394 12.195831 10.905624 9.937134 10.872705 21 S 10.890882 10.827718 9.391754 8.532132 9.554762 22 H 10.760272 10.331405 9.579567 8.294171 8.949513 23 H 13.121603 12.785999 11.814871 10.650938 11.410301 24 H 8.153201 8.259088 6.584634 5.936001 7.108502 25 H 1.080107 2.216142 2.461350 3.543748 3.370743 26 H 13.302049 13.185271 11.817954 10.909949 11.876470 6 7 8 9 10 6 H 0.000000 7 C 4.706061 0.000000 8 C 5.334330 1.395197 0.000000 9 C 6.705112 2.316051 1.409679 0.000000 10 S 8.201179 4.048322 2.926087 1.748513 0.000000 11 C 9.182309 4.613638 3.924961 2.515525 1.775908 12 C 8.587013 3.906211 3.635760 2.371534 2.622884 13 C 10.609474 6.058963 5.327083 3.922602 2.786385 14 C 7.176892 2.491951 2.360780 1.401964 2.592395 15 H 5.016506 2.180103 1.083227 2.225677 3.311700 16 H 2.636179 2.853975 3.005192 4.351271 5.703495 17 S 6.095144 1.742787 2.618772 2.596219 4.195450 18 C 11.395768 7.007748 6.080007 4.739376 3.227660 19 C 12.776360 8.325030 7.462157 6.096294 4.640618 20 C 13.084103 8.496164 7.826255 6.418922 5.222776 21 S 11.758880 7.112054 6.637067 5.240947 4.425906 22 H 11.085176 6.913768 5.829066 4.603681 2.915705 23 H 13.583071 9.225221 8.278973 6.953060 5.387450 24 H 9.256222 4.606007 4.568619 3.398072 3.668209 25 H 2.642155 4.933861 6.036559 7.228664 8.921763 26 H 14.087403 9.474694 8.860165 7.450664 6.298342 11 12 13 14 15 11 C 0.000000 12 C 1.376651 0.000000 13 C 1.445354 2.543044 0.000000 14 C 2.313652 1.414515 3.720582 0.000000 15 H 4.647584 4.579824 5.969279 3.392811 0.000000 16 H 6.825758 6.438501 8.210505 5.079205 2.584995 17 S 4.038585 2.919285 5.406211 1.746217 3.657967 18 C 2.547819 3.825072 1.375954 4.848285 6.534030 19 C 3.746542 4.869157 2.340109 6.050462 7.949794 20 C 3.914284 4.732065 2.503466 6.069867 8.464590 21 S 2.781969 3.228847 1.755349 4.628203 7.417823 22 H 2.882637 4.249692 2.164860 5.019643 6.113098 23 H 4.716409 5.901842 3.362004 7.028498 8.673569 24 H 2.166493 1.083564 2.876927 2.221454 5.565223 25 H 9.495067 8.598869 10.932547 7.248535 6.120811 26 H 4.937418 5.642277 3.557258 7.017180 9.524803 16 17 18 19 20 16 H 0.000000 17 S 4.485053 0.000000 18 C 8.908442 6.581592 0.000000 19 C 10.296468 7.744527 1.424086 0.000000 20 C 10.688374 7.647336 2.329877 1.371454 0.000000 21 S 9.477609 6.084434 2.581462 2.577050 1.734671 22 H 8.558842 6.758727 1.084978 2.219557 3.353848 23 H 11.066241 8.744176 2.217570 1.084843 2.167432 24 H 7.254702 3.283162 4.244114 5.036655 4.601529 25 H 4.357332 5.753785 11.915474 13.220447 13.309788 26 H 11.714752 8.530738 3.378603 2.213684 1.081883 21 22 23 24 25 21 S 0.000000 22 H 3.630259 0.000000 23 H 3.625128 2.629764 0.000000 24 H 2.925343 4.874450 6.112119 0.000000 25 H 11.813973 11.791334 14.129181 9.020029 0.000000 26 H 2.459353 4.361188 2.644132 5.370324 14.238795 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.185537 -0.258670 -0.139857 2 6 0 5.929913 0.979049 0.399284 3 16 0 4.713506 -1.103909 -0.513950 4 6 0 3.744328 0.201985 0.077610 5 6 0 4.547525 1.246559 0.531611 6 1 0 6.713729 1.664371 0.705421 7 6 0 2.301705 0.165520 0.046255 8 6 0 1.447642 1.264944 -0.045483 9 6 0 0.095477 0.867398 -0.017149 10 16 0 -1.447511 1.685423 -0.102699 11 6 0 -2.311360 0.135968 -0.020217 12 6 0 -1.447206 -0.931447 0.074812 13 6 0 -3.756341 0.126371 -0.051647 14 6 0 -0.094351 -0.518380 0.078186 15 1 0 1.809977 2.279924 -0.154608 16 1 0 4.135690 2.149299 0.966192 17 16 0 1.441189 -1.345380 0.164587 18 6 0 -4.625879 1.161807 -0.306644 19 6 0 -5.995532 0.775452 -0.253701 20 6 0 -6.164009 -0.553134 0.041868 21 16 0 -4.642382 -1.355144 0.266619 22 1 0 -4.290123 2.167518 -0.536840 23 1 0 -6.820066 1.457567 -0.431875 24 1 0 -1.783688 -1.960122 0.126961 25 1 0 7.139217 -0.724992 -0.339035 26 1 0 -7.086268 -1.109934 0.141285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2816178 0.1103390 0.1024891 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1607.7272911103 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.66D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000088 -0.000271 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.02951232 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002052240 0.001988277 0.000826534 2 6 0.004870979 -0.004749803 -0.002097496 3 16 0.008415159 -0.005255958 -0.002554619 4 6 0.003784064 0.015227577 0.006787782 5 6 -0.009395627 -0.006908447 -0.003559021 6 1 -0.000419186 -0.000022841 -0.000104013 7 6 -0.000995059 0.017391301 -0.000194310 8 6 0.007851288 -0.009308776 0.000342096 9 6 -0.005272556 -0.006888384 0.000063210 10 16 0.002022938 -0.001348738 0.000044788 11 6 -0.001603165 0.003310590 -0.000007777 12 6 0.000786508 0.000016399 -0.000292860 13 6 0.002828392 -0.002916245 0.000408852 14 6 0.002384485 0.003357868 -0.000028260 15 1 -0.000396715 -0.000108528 -0.000023801 16 1 0.000073284 0.000418612 0.000346492 17 16 -0.008974456 -0.005370834 0.000368699 18 6 -0.002616442 0.000881474 -0.000281484 19 6 -0.000712875 -0.002601043 0.000608966 20 6 -0.000068636 0.003595807 -0.000806079 21 16 -0.001345747 -0.000002108 0.000289881 22 1 -0.000587977 0.000088798 -0.000025267 23 1 0.000058085 -0.000269054 0.000067177 24 1 0.000342304 -0.000488016 -0.000003930 25 1 0.000885479 -0.000303111 -0.000092226 26 1 0.000137717 0.000265185 -0.000083333 ------------------------------------------------------------------- Cartesian Forces: Max 0.017391301 RMS 0.004128006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010661499 RMS 0.002211973 Search for a local minimum. Step number 31 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 31 30 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 ITU= 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86202. Iteration 1 RMS(Cart)= 0.01697569 RMS(Int)= 0.00007845 Iteration 2 RMS(Cart)= 0.00023638 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59655 -0.00373 -0.01022 0.00000 -0.01022 2.58633 R2 3.28467 -0.00269 -0.00755 0.00000 -0.00755 3.27713 R3 2.04111 0.00092 0.00283 0.00000 0.00283 2.04394 R4 2.67252 0.00543 0.01620 0.00000 0.01620 2.68872 R5 2.05081 -0.00036 -0.00111 0.00000 -0.00111 2.04971 R6 3.27016 0.01003 0.04995 0.00000 0.04996 3.32012 R7 2.63370 -0.00927 -0.02583 0.00000 -0.02584 2.60786 R8 2.72768 0.00614 0.01018 0.00000 0.01018 2.73786 R9 2.04703 0.00048 0.00229 0.00000 0.00229 2.04931 R10 2.63654 -0.01017 -0.02796 0.00000 -0.02797 2.60857 R11 3.29339 0.01066 0.05892 0.00000 0.05892 3.35231 R12 2.66391 0.00466 0.01279 0.00000 0.01278 2.67669 R13 2.04700 -0.00025 0.00070 0.00000 0.00070 2.04771 R14 3.30421 -0.00065 -0.00654 0.00000 -0.00654 3.29767 R15 2.64933 -0.00582 -0.01687 0.00000 -0.01688 2.63245 R16 3.35598 -0.00048 -0.00180 0.00000 -0.00180 3.35418 R17 2.60149 0.00233 0.00520 0.00000 0.00520 2.60670 R18 2.73132 0.00225 0.00296 0.00000 0.00296 2.73429 R19 2.67305 0.00138 0.00448 0.00000 0.00448 2.67752 R20 2.04764 0.00033 0.00100 0.00000 0.00100 2.04864 R21 2.60018 0.00323 0.00625 0.00000 0.00625 2.60642 R22 3.31713 0.00091 0.00468 0.00000 0.00468 3.32181 R23 3.29987 -0.00190 -0.00380 0.00000 -0.00379 3.29608 R24 2.69113 -0.00022 -0.00162 0.00000 -0.00162 2.68951 R25 2.05031 -0.00013 -0.00003 0.00000 -0.00003 2.05029 R26 2.59167 -0.00373 -0.00688 0.00000 -0.00688 2.58480 R27 2.05006 -0.00023 -0.00056 0.00000 -0.00056 2.04950 R28 3.27805 0.00071 0.00141 0.00000 0.00141 3.27947 R29 2.04446 -0.00025 -0.00050 0.00000 -0.00050 2.04396 A1 1.94436 -0.00109 0.00505 0.00000 0.00506 1.94941 A2 2.24660 0.00034 -0.00554 0.00000 -0.00554 2.24106 A3 2.09223 0.00075 0.00048 0.00000 0.00048 2.09271 A4 1.97029 0.00137 -0.00009 0.00000 -0.00010 1.97020 A5 2.14738 -0.00046 0.00791 0.00000 0.00791 2.15529 A6 2.16535 -0.00091 -0.00786 0.00000 -0.00786 2.15749 A7 1.60457 0.00093 -0.00311 0.00000 -0.00310 1.60147 A8 1.93285 -0.00277 -0.01089 0.00000 -0.01089 1.92196 A9 2.13324 0.00162 -0.00352 0.00000 -0.00352 2.12972 A10 2.21680 0.00116 0.01441 0.00000 0.01441 2.23121 A11 1.97260 0.00156 0.00904 0.00000 0.00904 1.98164 A12 2.17341 -0.00102 -0.01340 0.00000 -0.01340 2.16002 A13 2.13672 -0.00054 0.00440 0.00000 0.00441 2.14113 A14 2.20598 0.00109 0.01416 0.00000 0.01416 2.22014 A15 2.11053 0.00312 0.00315 0.00000 0.00316 2.11369 A16 1.96641 -0.00421 -0.01739 0.00000 -0.01739 1.94901 A17 1.94295 0.00269 0.01240 0.00000 0.01239 1.95534 A18 2.14150 -0.00102 0.00447 0.00000 0.00448 2.14598 A19 2.19829 -0.00168 -0.01702 0.00000 -0.01701 2.18128 A20 2.36532 -0.00225 -0.01254 0.00000 -0.01254 2.35279 A21 1.99325 0.00177 0.00479 0.00000 0.00478 1.99803 A22 1.92440 0.00048 0.00772 0.00000 0.00773 1.93213 A23 1.58959 0.00133 0.00072 0.00000 0.00071 1.59031 A24 1.95451 -0.00283 -0.00686 0.00000 -0.00686 1.94765 A25 2.08413 0.00184 0.00807 0.00000 0.00807 2.09220 A26 2.24454 0.00099 -0.00121 0.00000 -0.00121 2.24332 A27 1.95422 0.00061 0.00340 0.00000 0.00341 1.95763 A28 2.14657 0.00021 0.00276 0.00000 0.00276 2.14933 A29 2.18231 -0.00082 -0.00614 0.00000 -0.00614 2.17617 A30 2.25341 0.00025 -0.00287 0.00000 -0.00287 2.25054 A31 2.10168 0.00245 0.01044 0.00000 0.01044 2.11213 A32 1.92809 -0.00271 -0.00757 0.00000 -0.00757 1.92052 A33 2.00202 0.00041 -0.00497 0.00000 -0.00497 1.99705 A34 1.93096 -0.00163 0.00127 0.00000 0.00127 1.93223 A35 2.35018 0.00123 0.00371 0.00000 0.00370 2.35388 A36 1.59105 0.00138 -0.00110 0.00000 -0.00108 1.58997 A37 1.97877 0.00108 0.00447 0.00000 0.00447 1.98324 A38 2.14278 0.00006 0.00262 0.00000 0.00262 2.14540 A39 2.16156 -0.00113 -0.00709 0.00000 -0.00709 2.15447 A40 1.97032 0.00036 0.00012 0.00000 0.00012 1.97044 A41 2.15833 -0.00002 -0.00009 0.00000 -0.00009 2.15823 A42 2.15453 -0.00035 -0.00003 0.00000 -0.00003 2.15450 A43 1.94771 0.00045 0.00089 0.00000 0.00089 1.94860 A44 2.24349 -0.00040 0.00035 0.00000 0.00035 2.24384 A45 2.09198 -0.00004 -0.00124 0.00000 -0.00124 2.09074 A46 1.59987 0.00082 0.00208 0.00000 0.00208 1.60194 D1 0.01447 -0.00004 0.00010 0.00000 0.00010 0.01457 D2 3.13727 0.00000 -0.00217 0.00000 -0.00216 3.13511 D3 -3.12618 0.00002 -0.00120 0.00000 -0.00120 -3.12738 D4 -0.00338 0.00005 -0.00346 0.00000 -0.00346 -0.00684 D5 -0.01337 0.00005 0.00062 0.00000 0.00062 -0.01275 D6 3.12737 0.00000 0.00179 0.00000 0.00179 3.12916 D7 -0.00796 0.00001 -0.00095 0.00000 -0.00095 -0.00890 D8 3.10182 -0.00004 0.00086 0.00000 0.00086 3.10269 D9 -3.13053 -0.00003 0.00112 0.00000 0.00112 -3.12941 D10 -0.02075 -0.00008 0.00293 0.00000 0.00293 -0.01782 D11 0.00880 -0.00003 -0.00119 0.00000 -0.00119 0.00761 D12 3.12591 0.00007 -0.00095 0.00000 -0.00095 3.12497 D13 -0.00228 0.00002 0.00142 0.00000 0.00142 -0.00085 D14 -3.11282 0.00008 0.00000 0.00000 0.00000 -3.11281 D15 -3.11794 -0.00010 0.00151 0.00000 0.00151 -3.11643 D16 0.05470 -0.00004 0.00009 0.00000 0.00009 0.05479 D17 -2.64474 -0.00001 -0.00432 0.00000 -0.00432 -2.64906 D18 0.52343 -0.00003 -0.00031 0.00000 -0.00031 0.52312 D19 0.46819 0.00006 -0.00446 0.00000 -0.00446 0.46372 D20 -2.64683 0.00003 -0.00046 0.00000 -0.00046 -2.64729 D21 -3.11576 -0.00017 -0.00264 0.00000 -0.00264 -3.11840 D22 0.05622 -0.00010 0.00225 0.00000 0.00224 0.05846 D23 0.00113 -0.00006 -0.00611 0.00000 -0.00611 -0.00499 D24 -3.11008 0.00002 -0.00121 0.00000 -0.00123 -3.11131 D25 3.12640 0.00011 0.00201 0.00000 0.00201 3.12840 D26 0.00799 0.00003 0.00503 0.00000 0.00503 0.01302 D27 -3.12967 -0.00002 0.00581 0.00000 0.00580 -3.12387 D28 -0.01295 0.00002 0.00418 0.00000 0.00417 -0.00877 D29 -0.01967 -0.00008 0.00128 0.00000 0.00127 -0.01840 D30 3.09706 -0.00004 -0.00035 0.00000 -0.00036 3.09670 D31 3.11035 0.00009 0.00320 0.00000 0.00320 3.11355 D32 -0.00707 0.00004 0.00480 0.00000 0.00480 -0.00227 D33 -3.11614 -0.00001 -0.00148 0.00000 -0.00149 -3.11763 D34 0.01878 -0.00002 -0.00026 0.00000 -0.00027 0.01851 D35 0.00688 -0.00002 -0.00301 0.00000 -0.00301 0.00387 D36 -3.14138 -0.00003 -0.00179 0.00000 -0.00179 3.14001 D37 0.00590 -0.00007 -0.00570 0.00000 -0.00570 0.00020 D38 -3.14025 -0.00003 -0.00467 0.00000 -0.00467 3.13826 D39 -0.00306 0.00006 0.00498 0.00000 0.00498 0.00192 D40 -3.13192 0.00004 0.00273 0.00000 0.00273 -3.12919 D41 -3.13958 0.00002 0.00382 0.00000 0.00381 -3.13576 D42 0.01476 0.00000 0.00156 0.00000 0.00156 0.01632 D43 0.15742 0.00014 -0.00464 0.00000 -0.00464 0.15279 D44 -2.98227 0.00016 -0.00452 0.00000 -0.00453 -2.98679 D45 -2.98958 0.00017 -0.00342 0.00000 -0.00342 -2.99300 D46 0.15392 0.00020 -0.00331 0.00000 -0.00331 0.15061 D47 -0.00249 -0.00003 -0.00130 0.00000 -0.00130 -0.00378 D48 -3.13530 0.00001 -0.00289 0.00000 -0.00288 -3.13818 D49 3.12606 0.00000 0.00107 0.00000 0.00107 3.12713 D50 -0.00676 0.00004 -0.00052 0.00000 -0.00051 -0.00727 D51 3.13950 -0.00001 0.00022 0.00000 0.00022 3.13972 D52 0.01066 0.00000 0.00001 0.00000 0.00001 0.01066 D53 -0.00384 -0.00003 0.00014 0.00000 0.00014 -0.00371 D54 -3.13269 -0.00001 -0.00008 0.00000 -0.00008 -3.13277 D55 -3.13828 0.00005 0.00114 0.00000 0.00114 -3.13714 D56 0.00489 0.00006 0.00123 0.00000 0.00123 0.00612 D57 -0.01493 -0.00001 -0.00265 0.00000 -0.00265 -0.01758 D58 3.11814 -0.00004 -0.00113 0.00000 -0.00113 3.11701 D59 0.00029 -0.00004 -0.00195 0.00000 -0.00195 -0.00167 D60 -3.13736 0.00001 -0.00010 0.00000 -0.00010 -3.13746 D61 3.12897 -0.00004 -0.00166 0.00000 -0.00166 3.12732 D62 -0.00867 0.00000 0.00020 0.00000 0.00020 -0.00847 D63 0.00348 0.00010 0.00288 0.00000 0.00288 0.00636 D64 -3.13794 0.00003 0.00152 0.00000 0.00152 -3.13642 D65 3.14113 0.00005 0.00103 0.00000 0.00103 -3.14102 D66 -0.00029 -0.00002 -0.00034 0.00000 -0.00034 -0.00062 D67 -0.00478 -0.00010 -0.00239 0.00000 -0.00239 -0.00717 D68 3.13666 -0.00004 -0.00116 0.00000 -0.00116 3.13550 Item Value Threshold Converged? Maximum Force 0.010661 0.000450 NO RMS Force 0.002212 0.000300 NO Maximum Displacement 0.061407 0.001800 NO RMS Displacement 0.016919 0.001200 NO Predicted change in Energy=-4.954141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.168674 -0.820060 -0.333782 2 6 0 6.008273 0.401184 0.262850 3 16 0 4.643579 -1.556949 -0.705891 4 6 0 3.760251 -0.200214 -0.023392 5 6 0 4.641675 0.752355 0.445819 6 1 0 6.836410 1.025221 0.581046 7 6 0 2.312345 -0.148973 -0.021479 8 6 0 1.517046 0.979153 -0.039629 9 6 0 0.138076 0.657817 -0.000894 10 16 0 -1.341264 1.583227 -0.020448 11 6 0 -2.311909 0.097673 0.017576 12 6 0 -1.515676 -1.028423 0.043611 13 6 0 -3.756449 0.180533 0.022612 14 6 0 -0.135620 -0.707573 0.035787 15 1 0 1.919228 1.982814 -0.111062 16 1 0 4.313745 1.664442 0.932224 17 16 0 1.342896 -1.632759 0.052755 18 6 0 -4.562174 1.284711 -0.161659 19 6 0 -5.953601 0.993355 -0.093651 20 6 0 -6.209483 -0.329877 0.139802 21 16 0 -4.744714 -1.248046 0.291777 22 1 0 -4.167754 2.277280 -0.352412 23 1 0 -6.730769 1.739353 -0.219123 24 1 0 -1.914658 -2.036329 0.057672 25 1 0 7.089164 -1.332722 -0.578205 26 1 0 -7.166409 -0.825272 0.233476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368625 0.000000 3 S 1.734181 2.575875 0.000000 4 C 2.506203 2.344614 1.756930 0.000000 5 C 2.326369 1.422810 2.580567 1.380020 0.000000 6 H 2.165143 1.084658 3.623853 3.365976 2.215763 7 C 3.926724 3.747452 2.808108 1.448814 2.540972 8 C 4.996132 4.538355 4.080555 2.534391 3.170237 9 C 6.217961 5.881720 5.069691 3.722482 4.526687 10 S 7.891332 7.449374 6.793297 5.404269 6.058325 11 C 8.537328 8.329328 7.186097 6.079600 6.997452 12 C 7.696432 7.661700 6.227160 5.340957 6.422298 13 C 9.981796 9.770168 8.608718 7.526477 8.428200 14 C 6.316118 6.247265 4.910424 3.929214 5.012191 15 H 5.095439 4.400187 4.506199 2.857037 3.039056 16 H 3.349072 2.217049 3.628990 2.167141 1.084449 17 S 4.908973 5.093800 3.387594 2.810975 4.089646 18 C 10.936671 10.615798 9.649721 8.454991 9.239224 19 C 12.259514 11.981827 10.916919 9.787158 10.611737 20 C 12.396907 12.240226 10.954901 9.971912 10.909284 21 S 10.939677 10.878764 9.446206 8.575063 9.598418 22 H 10.790532 10.365799 9.615916 8.312610 8.976001 23 H 13.151401 12.818197 11.852356 10.670600 11.434543 24 H 8.183690 8.291947 6.619917 5.965104 7.135328 25 H 1.081604 2.209554 2.459160 3.559783 3.374371 26 H 13.347144 13.231678 11.869861 10.947537 11.914900 6 7 8 9 10 6 H 0.000000 7 C 4.712635 0.000000 8 C 5.355651 1.380398 0.000000 9 C 6.733596 2.319219 1.416444 0.000000 10 S 8.218729 4.043436 2.921507 1.745054 0.000000 11 C 9.212469 4.630992 3.929526 2.513271 1.774957 12 C 8.617635 3.928284 3.637951 2.362262 2.618251 13 C 10.641146 6.077892 5.333986 3.923732 2.793300 14 C 7.204796 2.511542 2.362633 1.393034 2.589306 15 H 5.057141 2.169580 1.083600 2.222669 3.286136 16 H 2.625979 2.864197 3.039020 4.395476 5.735268 17 S 6.125572 1.773968 2.619340 2.588669 4.189587 18 C 11.425702 7.023824 6.088117 4.744596 3.237795 19 C 12.807834 8.344818 7.470855 6.101616 4.650480 20 C 13.123501 8.525273 7.838686 6.425483 5.233087 21 S 11.805670 7.148998 6.654313 5.249724 4.438138 22 H 11.114432 6.927329 5.839513 4.613718 2.929327 23 H 13.609503 9.240278 8.284718 6.956894 5.395425 24 H 9.285913 4.629895 4.569374 3.387560 3.665524 25 H 2.639629 4.952697 6.056677 7.253493 8.937895 26 H 14.128838 9.506270 8.873157 7.457210 6.308539 11 12 13 14 15 11 C 0.000000 12 C 1.379404 0.000000 13 C 1.446923 2.546188 0.000000 14 C 2.320558 1.416884 3.728177 0.000000 15 H 4.633878 4.570562 5.956458 3.388531 0.000000 16 H 6.869544 6.482538 8.255750 5.121221 2.631258 17 S 4.043913 2.921770 5.412232 1.744210 3.664881 18 C 2.550466 3.830649 1.379261 4.858247 6.519086 19 C 3.751871 4.878689 2.345565 6.062905 7.934782 20 C 3.922858 4.746476 2.508312 6.086483 8.455023 21 S 2.793686 3.245998 1.757827 4.647729 7.416795 22 H 2.886475 4.256527 2.169370 5.031714 6.098877 23 H 4.719900 5.909890 3.366740 7.039063 8.654097 24 H 2.171031 1.084093 2.882342 2.220596 5.557036 25 H 9.527915 8.632643 10.967143 7.277726 6.159484 26 H 4.946171 5.657571 3.561452 7.034553 9.515926 16 17 18 19 20 16 H 0.000000 17 S 4.524482 0.000000 18 C 8.951129 6.589952 0.000000 19 C 10.340269 7.756080 1.423229 0.000000 20 C 10.739812 7.664431 2.326241 1.367815 0.000000 21 S 9.536689 6.104436 2.579493 2.575624 1.735418 22 H 8.600097 6.769034 1.084964 2.214649 3.347865 23 H 11.104616 8.753806 2.216484 1.084549 2.163857 24 H 7.297502 3.282461 4.252853 5.051232 4.622147 25 H 4.355151 5.788586 11.948981 13.257419 13.355719 26 H 11.767789 8.549443 3.374937 2.210276 1.081619 21 22 23 24 25 21 S 0.000000 22 H 3.629846 0.000000 23 H 3.623532 2.622247 0.000000 24 H 2.947103 4.883833 6.125954 0.000000 25 H 11.866116 11.823760 14.161819 9.053629 0.000000 26 H 2.459013 4.354426 2.640441 5.392445 14.287677 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.207436 -0.254280 -0.145497 2 6 0 5.955891 0.979533 0.390755 3 16 0 4.741340 -1.103022 -0.516416 4 6 0 3.757882 0.223452 0.083650 5 6 0 4.565820 1.250371 0.527641 6 1 0 6.735048 1.668793 0.697866 7 6 0 2.310012 0.182018 0.051730 8 6 0 1.446008 1.255042 -0.035528 9 6 0 0.089450 0.848209 -0.012054 10 16 0 -1.444245 1.675322 -0.106268 11 6 0 -2.320156 0.133893 -0.021127 12 6 0 -1.455542 -0.936696 0.073932 13 6 0 -3.766732 0.124336 -0.051309 14 6 0 -0.098630 -0.528904 0.081375 15 1 0 1.785892 2.278197 -0.144248 16 1 0 4.169290 2.160348 0.964375 17 16 0 1.434294 -1.355960 0.172979 18 6 0 -4.635544 1.165430 -0.303599 19 6 0 -6.007137 0.788991 -0.252538 20 6 0 -6.184938 -0.536200 0.035859 21 16 0 -4.669496 -1.351135 0.261673 22 1 0 -4.299770 2.171723 -0.531144 23 1 0 -6.826371 1.477435 -0.429025 24 1 0 -1.790553 -1.966431 0.125619 25 1 0 7.164090 -0.717383 -0.346034 26 1 0 -7.110821 -1.087125 0.131375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2835088 0.1095013 0.1017759 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.9472502567 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.73D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Lowest energy guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000012 -0.000037 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000075 0.000233 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03073491 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260907 0.000181761 -0.000089699 2 6 -0.000227375 -0.000445837 0.000153260 3 16 0.000122434 0.000430085 0.000109382 4 6 0.000864405 0.000249618 -0.000112879 5 6 -0.000420614 -0.000135139 -0.000171953 6 1 0.000105800 -0.000063415 -0.000220250 7 6 -0.000936685 0.000173065 0.000688307 8 6 0.000372576 -0.000289963 -0.000465810 9 6 0.000088112 -0.000535175 -0.000128613 10 16 -0.000041921 -0.000097111 0.000411912 11 6 -0.000103190 0.000042938 -0.000068621 12 6 0.000246582 -0.000140075 -0.000062181 13 6 0.000124608 -0.000093046 -0.000070552 14 6 -0.000097783 0.000277670 0.000096218 15 1 0.000215843 -0.000138424 0.000010766 16 1 -0.000203508 -0.000084870 0.000034030 17 16 -0.000001147 0.000593225 -0.000206355 18 6 -0.000304141 0.000178114 -0.000096382 19 6 -0.000060644 -0.000323532 -0.000049136 20 6 0.000016801 0.000297994 -0.000006219 21 16 -0.000010303 0.000033371 0.000070053 22 1 0.000036837 -0.000024100 0.000026270 23 1 -0.000001842 -0.000025981 0.000005685 24 1 -0.000048373 -0.000000011 0.000056756 25 1 0.000004731 -0.000114841 0.000069949 26 1 -0.000002109 0.000053680 0.000016064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936685 RMS 0.000256322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683572 RMS 0.000153509 Search for a local minimum. Step number 32 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 31 30 32 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 1 1 -1 1 -1 ITU= 0 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00430 0.00000 0.00085 0.00264 0.01281 Eigenvalues --- 0.01519 0.01660 0.01700 0.01741 0.01819 Eigenvalues --- 0.01885 0.01962 0.01975 0.02008 0.02062 Eigenvalues --- 0.02104 0.02147 0.02240 0.02279 0.02687 Eigenvalues --- 0.03027 0.03639 0.03827 0.10113 0.13793 Eigenvalues --- 0.14137 0.15778 0.15991 0.15996 0.16000 Eigenvalues --- 0.16014 0.16110 0.19663 0.21884 0.22728 Eigenvalues --- 0.22895 0.23701 0.23889 0.24228 0.24660 Eigenvalues --- 0.24864 0.25051 0.25122 0.26033 0.27034 Eigenvalues --- 0.28607 0.28786 0.30233 0.30377 0.30972 Eigenvalues --- 0.31149 0.35330 0.35373 0.35439 0.35447 Eigenvalues --- 0.35481 0.35483 0.35768 0.35810 0.36704 Eigenvalues --- 0.37663 0.39322 0.40761 0.41061 0.41604 Eigenvalues --- 0.42167 0.45539 0.46325 0.46774 0.47671 Eigenvalues --- 0.49718 0.50224 RFO step: Lambda=-4.38858689D-03 EMin=-4.30361749D-03 I= 1 Eig= -4.30D-03 Dot1= 7.61D-05 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.61D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -4.22D-06. Quartic linear search produced a step of -0.00017. Iteration 1 RMS(Cart)= 0.02580104 RMS(Int)= 0.00024870 Iteration 2 RMS(Cart)= 0.00042217 RMS(Int)= 0.00002006 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58633 -0.00025 0.00000 -0.00011 -0.00012 2.58621 R2 3.27713 -0.00017 0.00000 -0.00216 -0.00217 3.27496 R3 2.04394 0.00004 0.00000 0.00051 0.00051 2.04444 R4 2.68872 0.00025 0.00000 0.00078 0.00078 2.68950 R5 2.04971 -0.00002 0.00000 -0.00021 -0.00021 2.04949 R6 3.32012 -0.00015 0.00000 -0.00571 -0.00570 3.31442 R7 2.60786 -0.00061 0.00000 0.00155 0.00156 2.60943 R8 2.73786 0.00051 0.00000 0.00423 0.00423 2.74209 R9 2.04931 0.00001 0.00000 -0.00150 -0.00150 2.04781 R10 2.60857 -0.00068 0.00000 0.00168 0.00167 2.61024 R11 3.35231 -0.00035 0.00000 -0.00640 -0.00640 3.34592 R12 2.67669 0.00025 0.00000 0.00052 0.00050 2.67720 R13 2.04771 -0.00005 0.00000 -0.00189 -0.00189 2.04582 R14 3.29767 0.00009 0.00000 0.00054 0.00053 3.29820 R15 2.63245 -0.00037 0.00000 -0.00139 -0.00140 2.63106 R16 3.35418 -0.00001 0.00000 0.00157 0.00157 3.35575 R17 2.60670 0.00017 0.00000 0.00096 0.00097 2.60766 R18 2.73429 0.00021 0.00000 0.00124 0.00124 2.73553 R19 2.67752 0.00004 0.00000 0.00059 0.00060 2.67812 R20 2.04864 0.00002 0.00000 0.00003 0.00003 2.04867 R21 2.60642 0.00027 0.00000 0.00186 0.00186 2.60828 R22 3.32181 0.00000 0.00000 0.00139 0.00139 3.32320 R23 3.29608 -0.00017 0.00000 -0.00195 -0.00193 3.29414 R24 2.68951 0.00000 0.00000 0.00020 0.00020 2.68972 R25 2.05029 -0.00001 0.00000 -0.00026 -0.00026 2.05003 R26 2.58480 -0.00033 0.00000 -0.00156 -0.00156 2.58324 R27 2.04950 -0.00002 0.00000 -0.00001 -0.00001 2.04949 R28 3.27947 0.00006 0.00000 0.00029 0.00029 3.27975 R29 2.04396 -0.00002 0.00000 -0.00015 -0.00015 2.04382 A1 1.94941 -0.00029 0.00000 -0.00603 -0.00608 1.94333 A2 2.24106 0.00020 0.00000 0.00318 0.00320 2.24426 A3 2.09271 0.00009 0.00000 0.00284 0.00286 2.09557 A4 1.97020 0.00017 0.00000 0.00279 0.00271 1.97291 A5 2.15529 -0.00027 0.00000 -0.00369 -0.00371 2.15159 A6 2.15749 0.00010 0.00000 0.00057 0.00055 2.15804 A7 1.60147 0.00019 0.00000 0.00653 0.00649 1.60796 A8 1.92196 -0.00003 0.00000 -0.00410 -0.00411 1.91784 A9 2.12972 0.00029 0.00000 0.01216 0.01215 2.14187 A10 2.23121 -0.00026 0.00000 -0.00827 -0.00827 2.22293 A11 1.98164 -0.00004 0.00000 0.00048 0.00043 1.98207 A12 2.16002 0.00024 0.00000 0.00040 0.00038 2.16039 A13 2.14113 -0.00020 0.00000 -0.00126 -0.00127 2.13985 A14 2.22014 -0.00025 0.00000 -0.01090 -0.01088 2.20926 A15 2.11369 0.00029 0.00000 0.01468 0.01470 2.12839 A16 1.94901 -0.00004 0.00000 -0.00370 -0.00374 1.94527 A17 1.95534 0.00001 0.00000 0.00076 0.00070 1.95604 A18 2.14598 -0.00026 0.00000 -0.00141 -0.00139 2.14459 A19 2.18128 0.00025 0.00000 0.00048 0.00050 2.18178 A20 2.35279 0.00005 0.00000 0.00166 0.00170 2.35448 A21 1.99803 0.00008 0.00000 0.00187 0.00183 1.99987 A22 1.93213 -0.00013 0.00000 -0.00363 -0.00365 1.92848 A23 1.59031 0.00015 0.00000 0.00379 0.00374 1.59405 A24 1.94765 -0.00019 0.00000 -0.00432 -0.00434 1.94332 A25 2.09220 0.00003 0.00000 0.00195 0.00195 2.09416 A26 2.24332 0.00017 0.00000 0.00237 0.00238 2.24570 A27 1.95763 -0.00001 0.00000 0.00161 0.00158 1.95922 A28 2.14933 -0.00004 0.00000 -0.00003 -0.00004 2.14929 A29 2.17617 0.00005 0.00000 -0.00169 -0.00170 2.17448 A30 2.25054 0.00011 0.00000 0.00053 0.00053 2.25106 A31 2.11213 0.00005 0.00000 0.00267 0.00267 2.11480 A32 1.92052 -0.00016 0.00000 -0.00319 -0.00320 1.91732 A33 1.99705 0.00020 0.00000 0.00252 0.00250 1.99956 A34 1.93223 -0.00026 0.00000 -0.00456 -0.00458 1.92765 A35 2.35388 0.00006 0.00000 0.00200 0.00202 2.35590 A36 1.58997 0.00019 0.00000 0.00562 0.00561 1.59557 A37 1.98324 0.00002 0.00000 0.00206 0.00205 1.98528 A38 2.14540 -0.00006 0.00000 0.00024 0.00025 2.14565 A39 2.15447 0.00003 0.00000 -0.00230 -0.00229 2.15217 A40 1.97044 0.00005 0.00000 -0.00009 -0.00010 1.97034 A41 2.15823 0.00000 0.00000 0.00056 0.00056 2.15879 A42 2.15450 -0.00005 0.00000 -0.00046 -0.00046 2.15404 A43 1.94860 0.00004 0.00000 -0.00036 -0.00038 1.94822 A44 2.24384 -0.00007 0.00000 -0.00064 -0.00064 2.24321 A45 2.09074 0.00002 0.00000 0.00100 0.00100 2.09174 A46 1.60194 0.00005 0.00000 0.00167 0.00165 1.60359 D1 0.01457 -0.00001 0.00000 0.02239 0.02235 0.03692 D2 3.13511 0.00006 0.00000 0.00612 0.00610 3.14121 D3 -3.12738 0.00003 0.00000 0.01468 0.01467 -3.11271 D4 -0.00684 0.00011 0.00000 -0.00159 -0.00159 -0.00843 D5 -0.01275 -0.00001 0.00000 -0.01787 -0.01786 -0.03061 D6 3.12916 -0.00005 0.00000 -0.01090 -0.01092 3.11824 D7 -0.00890 0.00003 0.00000 -0.01614 -0.01619 -0.02509 D8 3.10269 -0.00002 0.00000 -0.02999 -0.03004 3.07264 D9 -3.12941 -0.00004 0.00000 0.00021 0.00020 -3.12921 D10 -0.01782 -0.00009 0.00000 -0.01365 -0.01366 -0.03148 D11 0.00761 0.00003 0.00000 0.00866 0.00868 0.01629 D12 3.12497 0.00004 0.00000 0.00016 0.00010 3.12507 D13 -0.00085 -0.00004 0.00000 0.00232 0.00233 0.00147 D14 -3.11281 0.00001 0.00000 0.01597 0.01597 -3.09685 D15 -3.11643 -0.00006 0.00000 0.01109 0.01105 -3.10538 D16 0.05479 -0.00001 0.00000 0.02474 0.02469 0.07948 D17 -2.64906 0.00011 0.00000 0.02401 0.02403 -2.62503 D18 0.52312 -0.00001 0.00000 0.02053 0.02056 0.54368 D19 0.46372 0.00013 0.00000 0.01404 0.01401 0.47774 D20 -2.64729 0.00001 0.00000 0.01056 0.01054 -2.63675 D21 -3.11840 0.00004 0.00000 0.01434 0.01435 -3.10405 D22 0.05846 -0.00008 0.00000 0.01945 0.01945 0.07791 D23 -0.00499 0.00016 0.00000 0.01783 0.01781 0.01282 D24 -3.11131 0.00003 0.00000 0.02294 0.02291 -3.08840 D25 3.12840 -0.00003 0.00000 -0.00807 -0.00805 3.12035 D26 0.01302 -0.00013 0.00000 -0.01088 -0.01087 0.00215 D27 -3.12387 -0.00016 0.00000 -0.01181 -0.01182 -3.13569 D28 -0.00877 -0.00011 0.00000 -0.01772 -0.01774 -0.02652 D29 -0.01840 -0.00004 0.00000 -0.01709 -0.01710 -0.03550 D30 3.09670 0.00001 0.00000 -0.02300 -0.02302 3.07368 D31 3.11355 -0.00007 0.00000 -0.01916 -0.01917 3.09438 D32 -0.00227 -0.00012 0.00000 -0.01347 -0.01348 -0.01575 D33 -3.11763 0.00004 0.00000 0.01500 0.01499 -3.10265 D34 0.01851 0.00000 0.00000 0.00913 0.00913 0.02764 D35 0.00387 0.00008 0.00000 0.01058 0.01057 0.01444 D36 3.14001 0.00004 0.00000 0.00471 0.00472 -3.13846 D37 0.00020 0.00013 0.00000 0.01360 0.01360 0.01380 D38 3.13826 0.00012 0.00000 0.01351 0.01352 -3.13141 D39 0.00192 -0.00012 0.00000 -0.01007 -0.01006 -0.00814 D40 -3.12919 -0.00006 0.00000 0.00048 0.00049 -3.12869 D41 -3.13576 -0.00010 0.00000 -0.00996 -0.00996 3.13746 D42 0.01632 -0.00004 0.00000 0.00058 0.00059 0.01691 D43 0.15279 0.00015 0.00000 0.03700 0.03700 0.18978 D44 -2.98679 0.00015 0.00000 0.02997 0.02996 -2.95683 D45 -2.99300 0.00012 0.00000 0.03687 0.03688 -2.95612 D46 0.15061 0.00013 0.00000 0.02985 0.02985 0.18045 D47 -0.00378 0.00003 0.00000 -0.00027 -0.00027 -0.00405 D48 -3.13818 0.00007 0.00000 0.00749 0.00751 -3.13067 D49 3.12713 -0.00003 0.00000 -0.01099 -0.01099 3.11614 D50 -0.00727 0.00002 0.00000 -0.00323 -0.00320 -0.01048 D51 3.13972 -0.00001 0.00000 0.00191 0.00191 -3.14155 D52 0.01066 0.00000 0.00000 0.00204 0.00205 0.01271 D53 -0.00371 -0.00002 0.00000 0.00832 0.00832 0.00461 D54 -3.13277 -0.00001 0.00000 0.00846 0.00845 -3.12432 D55 -3.13714 -0.00001 0.00000 -0.00474 -0.00473 3.14131 D56 0.00612 0.00000 0.00000 -0.01056 -0.01055 -0.00443 D57 -0.01758 0.00007 0.00000 0.00093 0.00094 -0.01663 D58 3.11701 0.00003 0.00000 -0.00661 -0.00659 3.11042 D59 -0.00167 0.00004 0.00000 -0.00064 -0.00064 -0.00231 D60 -3.13746 0.00001 0.00000 -0.00180 -0.00180 -3.13926 D61 3.12732 0.00003 0.00000 -0.00075 -0.00075 3.12656 D62 -0.00847 -0.00001 0.00000 -0.00191 -0.00192 -0.01039 D63 0.00636 -0.00004 0.00000 -0.00754 -0.00754 -0.00118 D64 -3.13642 -0.00003 0.00000 -0.00100 -0.00100 -3.13742 D65 -3.14102 -0.00001 0.00000 -0.00638 -0.00638 3.13578 D66 -0.00062 0.00000 0.00000 0.00016 0.00016 -0.00046 D67 -0.00717 0.00003 0.00000 0.01037 0.01038 0.00322 D68 3.13550 0.00002 0.00000 0.00448 0.00449 3.13998 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.083210 0.001800 NO RMS Displacement 0.025860 0.001200 NO Predicted change in Energy=-1.097353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.188642 -0.792580 -0.345716 2 6 0 6.004033 0.420883 0.259582 3 16 0 4.674441 -1.537884 -0.739565 4 6 0 3.764986 -0.216611 -0.030094 5 6 0 4.631561 0.742284 0.456025 6 1 0 6.822112 1.052848 0.587611 7 6 0 2.314516 -0.175714 -0.026554 8 6 0 1.522868 0.956077 -0.043159 9 6 0 0.142798 0.641361 0.015399 10 16 0 -1.333824 1.571807 0.022283 11 6 0 -2.315120 0.091837 0.035287 12 6 0 -1.521465 -1.036883 0.051843 13 6 0 -3.759907 0.181675 0.032552 14 6 0 -0.139790 -0.721666 0.043446 15 1 0 1.928667 1.955821 -0.131821 16 1 0 4.288825 1.630332 0.973916 17 16 0 1.335851 -1.649663 0.041653 18 6 0 -4.560729 1.285268 -0.181555 19 6 0 -5.954323 1.004778 -0.110067 20 6 0 -6.219243 -0.309832 0.155040 21 16 0 -4.760492 -1.235350 0.321373 22 1 0 -4.161648 2.270867 -0.396445 23 1 0 -6.726637 1.752320 -0.254789 24 1 0 -1.922979 -2.043894 0.050127 25 1 0 7.117588 -1.290381 -0.590059 26 1 0 -7.179849 -0.795779 0.259070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368561 0.000000 3 S 1.733032 2.569606 0.000000 4 C 2.511069 2.345984 1.753916 0.000000 5 C 2.328754 1.423224 2.574964 1.380848 0.000000 6 H 2.162865 1.084544 3.617427 3.367358 2.216366 7 C 3.935892 3.748378 2.816583 1.451052 2.538563 8 C 4.991872 4.523154 4.078877 2.530309 3.155767 9 C 6.224052 5.870461 5.084768 3.722692 4.511467 10 S 7.893874 7.431358 6.808072 5.403614 6.038382 11 C 8.558115 8.328678 7.218750 6.088276 6.989741 12 C 7.724214 7.668204 6.266305 5.350339 6.417829 13 C 10.003294 9.769508 8.642412 7.535687 8.420828 14 C 6.340784 6.252895 4.945315 3.937991 5.007911 15 H 5.074135 4.372395 4.484930 2.846379 3.020575 16 H 3.349811 2.216975 3.622472 2.166481 1.083655 17 S 4.943099 5.111417 3.430595 2.821256 4.093265 18 C 10.949584 10.609239 9.673155 8.461449 9.230360 19 C 12.277526 11.978308 10.946782 9.796079 10.604259 20 C 12.427366 12.245544 10.999127 9.986381 10.905846 21 S 10.978370 10.891369 9.499215 8.593320 9.598949 22 H 10.794248 10.353448 9.628125 8.315846 8.965702 23 H 13.163936 12.810435 11.876238 10.677141 11.425152 24 H 8.217109 8.304006 6.663754 5.974810 7.133691 25 H 1.081873 2.211407 2.460199 3.564616 3.377329 26 H 13.382165 13.239902 11.919404 10.963962 11.912759 6 7 8 9 10 6 H 0.000000 7 C 4.712217 0.000000 8 C 5.337530 1.381279 0.000000 9 C 6.716397 2.320718 1.416711 0.000000 10 S 8.191960 4.045565 2.923029 1.745334 0.000000 11 C 9.204217 4.637772 3.934872 2.518676 1.775788 12 C 8.617963 3.932239 3.639901 2.363811 2.615597 13 C 10.632317 6.085214 5.339770 3.929721 2.796149 14 C 7.205075 2.515270 2.363632 1.392295 2.585766 15 H 5.027797 2.168733 1.082599 2.222343 3.288626 16 H 2.626835 2.856683 3.023173 4.368794 5.702912 17 S 6.140089 1.770582 2.613819 2.583187 4.183946 18 C 11.411166 7.030468 6.094069 4.751481 3.246008 19 C 12.795560 8.353097 7.477649 6.109231 4.657043 20 C 13.119487 8.536744 7.847426 6.434270 5.236937 21 S 11.809464 7.162375 6.664522 5.259079 4.439779 22 H 11.094815 6.932768 5.845272 4.620948 2.942891 23 H 13.592921 9.247261 8.290544 6.963933 5.402942 24 H 9.292756 4.631667 4.569726 3.388102 3.663492 25 H 2.639116 4.962814 6.053641 7.262638 8.943906 26 H 14.127288 9.518877 8.882433 7.466318 6.311698 11 12 13 14 15 11 C 0.000000 12 C 1.379917 0.000000 13 C 1.447580 2.548701 0.000000 14 C 2.322480 1.417200 3.731138 0.000000 15 H 4.638112 4.570932 5.961081 3.387945 0.000000 16 H 6.845442 6.459390 8.232062 5.100030 2.626584 17 S 4.045052 2.922303 5.414852 1.743186 3.658010 18 C 2.552265 3.831969 1.380244 4.860361 6.524138 19 C 3.754783 4.883117 2.348042 6.067369 7.940182 20 C 3.926558 4.754826 2.510959 6.094407 8.461909 21 S 2.796983 3.256276 1.758564 4.657467 7.425214 22 H 2.888639 4.255907 2.170290 5.032306 6.104197 23 H 4.722587 5.913332 3.369121 7.042450 8.658569 24 H 2.171483 1.084107 2.885788 2.219931 5.555718 25 H 9.553929 8.666576 10.994294 7.307141 6.137810 26 H 4.950104 5.667308 3.564089 7.043750 9.523085 16 17 18 19 20 16 H 0.000000 17 S 4.510824 0.000000 18 C 8.931337 6.590394 0.000000 19 C 10.319323 7.759878 1.423338 0.000000 20 C 10.717008 7.673815 2.325577 1.366991 0.000000 21 S 9.514624 6.116804 2.578052 2.574791 1.735570 22 H 8.584793 6.766460 1.084827 2.213296 3.346317 23 H 11.084448 8.755859 2.216903 1.084542 2.162840 24 H 7.275976 3.282600 4.253789 5.056856 4.634205 25 H 4.356430 5.827232 11.965949 13.280550 13.393570 26 H 11.744253 8.561164 3.374121 2.209113 1.081541 21 22 23 24 25 21 S 0.000000 22 H 3.628696 0.000000 23 H 3.622687 2.620711 0.000000 24 H 2.962903 4.881417 6.130199 0.000000 25 H 11.913124 11.829672 14.178611 9.094476 0.000000 26 H 2.459754 4.352419 2.638609 5.407044 14.331167 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.224948 -0.226268 -0.143631 2 6 0 5.948090 1.001185 0.394576 3 16 0 4.771826 -1.085484 -0.535528 4 6 0 3.762210 0.208131 0.083711 5 6 0 4.553301 1.243304 0.541242 6 1 0 6.715633 1.699613 0.709714 7 6 0 2.312478 0.156177 0.050152 8 6 0 1.452117 1.232757 -0.043060 9 6 0 0.093432 0.833567 -0.001914 10 16 0 -1.438303 1.666748 -0.077976 11 6 0 -2.324781 0.129407 -0.013460 12 6 0 -1.462609 -0.943985 0.079596 13 6 0 -3.771744 0.126291 -0.055633 14 6 0 -0.103726 -0.541726 0.088544 15 1 0 1.796649 2.250862 -0.172599 16 1 0 4.141494 2.131978 1.004903 17 16 0 1.426739 -1.372277 0.169542 18 6 0 -4.634093 1.164461 -0.344823 19 6 0 -6.008771 0.799155 -0.292834 20 6 0 -6.197815 -0.515086 0.032275 21 16 0 -4.688950 -1.335978 0.280598 22 1 0 -4.291927 2.161828 -0.599833 23 1 0 -6.822231 1.487677 -0.493964 24 1 0 -1.799943 -1.973505 0.119372 25 1 0 7.189629 -0.674971 -0.339862 26 1 0 -7.128516 -1.055847 0.137650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2875648 0.1090385 0.1014754 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1602.6797032617 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.83D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000725 0.000210 0.000070 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03057984 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001072194 0.001428212 -0.001131793 2 6 0.000322926 -0.000574285 0.002211612 3 16 -0.000903190 -0.002845522 -0.000328789 4 6 0.000730833 0.001388569 -0.000024513 5 6 -0.000000613 -0.000736119 -0.000462412 6 1 0.000021479 0.000172176 0.000093238 7 6 -0.000689187 0.001976788 -0.000367152 8 6 -0.000031252 -0.000883526 0.000399681 9 6 -0.000905418 0.000182279 -0.000638837 10 16 -0.000652873 0.000882377 -0.000529986 11 6 0.001192653 -0.000178520 0.000240600 12 6 -0.000194404 -0.000433587 -0.000505736 13 6 -0.000900676 0.000336629 -0.000684290 14 6 0.000716671 0.000297059 0.000225948 15 1 0.000396248 0.000541808 0.000662139 16 1 -0.000261964 0.000724888 -0.000334252 17 16 0.000933815 -0.002317940 0.000331433 18 6 0.000291646 0.000234170 0.000167260 19 6 0.000349631 0.000227890 0.000147992 20 6 0.000276037 -0.000479434 -0.000598049 21 16 0.000396083 -0.000096698 0.001143336 22 1 0.000277586 0.000039195 0.000112168 23 1 0.000084918 0.000078679 0.000093942 24 1 -0.000119991 -0.000005031 0.000132721 25 1 -0.000265271 0.000174430 -0.000243356 26 1 0.000006510 -0.000134488 -0.000112906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002845522 RMS 0.000760448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002504830 RMS 0.000607121 Search for a local minimum. Step number 33 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 31 30 32 33 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 1 1 -1 1 ITU= -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00188 0.00218 0.01185 0.01495 Eigenvalues --- 0.01652 0.01701 0.01736 0.01796 0.01861 Eigenvalues --- 0.01956 0.01970 0.02013 0.02038 0.02076 Eigenvalues --- 0.02110 0.02204 0.02248 0.02310 0.02722 Eigenvalues --- 0.03513 0.03836 0.04762 0.12720 0.14628 Eigenvalues --- 0.15354 0.15761 0.15985 0.15997 0.15999 Eigenvalues --- 0.16018 0.16266 0.20212 0.21953 0.22918 Eigenvalues --- 0.23125 0.23744 0.23893 0.24231 0.24749 Eigenvalues --- 0.24939 0.25039 0.25326 0.26594 0.28619 Eigenvalues --- 0.28777 0.29156 0.30364 0.30537 0.31118 Eigenvalues --- 0.31226 0.35371 0.35417 0.35446 0.35461 Eigenvalues --- 0.35483 0.35543 0.35809 0.35826 0.37732 Eigenvalues --- 0.38194 0.40019 0.41029 0.41310 0.41750 Eigenvalues --- 0.42669 0.45709 0.46762 0.47069 0.47692 Eigenvalues --- 0.49766 0.50455 Eigenvalue 1 is 6.37D-08 Eigenvector: D44 D43 D46 D45 D18 1 0.48476 0.48401 0.47092 0.47017 0.13173 D20 D17 D19 D49 D42 1 0.13168 0.11676 0.11672 -0.05598 0.03985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 RFO step: Lambda=-1.30432129D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.11866 0.88134 Iteration 1 RMS(Cart)= 0.17993927 RMS(Int)= 0.18852427 Iteration 2 RMS(Cart)= 0.14440928 RMS(Int)= 0.15323955 Iteration 3 RMS(Cart)= 0.09430185 RMS(Int)= 0.11927245 Iteration 4 RMS(Cart)= 0.09255275 RMS(Int)= 0.08584293 Iteration 5 RMS(Cart)= 0.09270507 RMS(Int)= 0.05247244 Iteration 6 RMS(Cart)= 0.09273534 RMS(Int)= 0.01936160 Iteration 7 RMS(Cart)= 0.05258371 RMS(Int)= 0.00161673 Iteration 8 RMS(Cart)= 0.00184687 RMS(Int)= 0.00077484 Iteration 9 RMS(Cart)= 0.00000239 RMS(Int)= 0.00077484 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58621 0.00031 0.00011 0.00409 0.00423 2.59044 R2 3.27496 0.00043 0.00191 0.00577 0.00753 3.28249 R3 2.04444 -0.00025 -0.00045 -0.00073 -0.00118 2.04326 R4 2.68950 -0.00082 -0.00069 -0.00347 -0.00398 2.68552 R5 2.04949 0.00015 0.00019 0.00024 0.00043 2.04992 R6 3.31442 0.00060 0.00502 0.01423 0.01915 3.33357 R7 2.60943 -0.00077 -0.00138 -0.00385 -0.00512 2.60431 R8 2.74209 -0.00142 -0.00373 -0.00733 -0.01106 2.73103 R9 2.04781 0.00052 0.00132 0.00080 0.00213 2.04994 R10 2.61024 -0.00088 -0.00147 -0.00673 -0.00799 2.60225 R11 3.34592 0.00042 0.00564 0.01706 0.02279 3.36871 R12 2.67720 -0.00054 -0.00044 -0.00122 -0.00159 2.67560 R13 2.04582 0.00059 0.00167 0.00172 0.00339 2.04920 R14 3.29820 0.00002 -0.00047 -0.00003 -0.00126 3.29694 R15 2.63106 0.00065 0.00123 0.01039 0.01141 2.64247 R16 3.35575 -0.00034 -0.00138 -0.00815 -0.00977 3.34598 R17 2.60766 -0.00033 -0.00085 -0.00461 -0.00487 2.60279 R18 2.73553 -0.00077 -0.00110 0.00569 0.00459 2.74012 R19 2.67812 -0.00060 -0.00053 0.00322 0.00339 2.68151 R20 2.04867 0.00005 -0.00002 -0.00195 -0.00197 2.04669 R21 2.60828 -0.00069 -0.00164 -0.00537 -0.00678 2.60150 R22 3.32320 -0.00025 -0.00123 -0.00841 -0.00971 3.31349 R23 3.29414 0.00031 0.00170 0.00427 0.00579 3.29994 R24 2.68972 -0.00033 -0.00018 0.00460 0.00466 2.69438 R25 2.05003 0.00011 0.00023 -0.00112 -0.00089 2.04914 R26 2.58324 0.00060 0.00137 0.00514 0.00648 2.58971 R27 2.04949 -0.00002 0.00001 0.00087 0.00089 2.05037 R28 3.27975 -0.00019 -0.00025 -0.00136 -0.00189 3.27786 R29 2.04382 0.00004 0.00013 0.00020 0.00033 2.04414 A1 1.94333 0.00137 0.00536 0.00051 0.00597 1.94930 A2 2.24426 -0.00058 -0.00282 -0.00513 -0.00801 2.23625 A3 2.09557 -0.00078 -0.00252 0.00450 0.00192 2.09749 A4 1.97291 -0.00059 -0.00239 0.00239 0.00010 1.97301 A5 2.15159 0.00045 0.00327 0.00413 0.00685 2.15843 A6 2.15804 0.00017 -0.00049 -0.00867 -0.00967 2.14837 A7 1.60796 -0.00189 -0.00572 -0.00605 -0.01193 1.59602 A8 1.91784 0.00163 0.00363 0.00355 0.00738 1.92522 A9 2.14187 -0.00205 -0.01071 -0.03988 -0.05074 2.09114 A10 2.22293 0.00042 0.00729 0.03659 0.04375 2.26668 A11 1.98207 -0.00048 -0.00038 -0.00128 -0.00238 1.97970 A12 2.16039 0.00033 -0.00033 0.00736 0.00557 2.16597 A13 2.13985 0.00015 0.00112 -0.00298 -0.00330 2.13655 A14 2.20926 0.00089 0.00959 0.04413 0.05328 2.26254 A15 2.12839 -0.00250 -0.01296 -0.04810 -0.06137 2.06702 A16 1.94527 0.00161 0.00330 0.00328 0.00685 1.95212 A17 1.95604 -0.00048 -0.00062 -0.00029 -0.00173 1.95431 A18 2.14459 0.00008 0.00122 -0.00086 -0.00105 2.14354 A19 2.18178 0.00039 -0.00044 0.00437 0.00246 2.18424 A20 2.35448 -0.00028 -0.00149 0.00231 0.00145 2.35593 A21 1.99987 -0.00062 -0.00162 0.00152 0.00064 2.00051 A22 1.92848 0.00091 0.00322 -0.00371 -0.00189 1.92658 A23 1.59405 -0.00119 -0.00330 0.00063 -0.00555 1.58850 A24 1.94332 0.00133 0.00382 0.00481 0.00812 1.95144 A25 2.09416 -0.00080 -0.00172 -0.00154 -0.00330 2.09086 A26 2.24570 -0.00053 -0.00210 -0.00339 -0.00552 2.24018 A27 1.95922 -0.00047 -0.00140 -0.00224 -0.00680 1.95242 A28 2.14929 0.00013 0.00004 -0.00496 -0.00888 2.14040 A29 2.17448 0.00035 0.00150 0.00392 0.00117 2.17565 A30 2.25106 -0.00031 -0.00046 0.00346 0.00273 2.25379 A31 2.11480 -0.00067 -0.00235 -0.00805 -0.01067 2.10413 A32 1.91732 0.00098 0.00282 0.00460 0.00795 1.92527 A33 1.99956 -0.00058 -0.00221 -0.00198 -0.00444 1.99512 A34 1.92765 0.00114 0.00403 -0.00082 0.00270 1.93035 A35 2.35590 -0.00056 -0.00178 0.00220 0.00026 2.35616 A36 1.59557 -0.00164 -0.00494 -0.00468 -0.00960 1.58598 A37 1.98528 -0.00054 -0.00180 -0.00214 -0.00475 1.98054 A38 2.14565 0.00002 -0.00022 -0.00200 -0.00422 2.14143 A39 2.15217 0.00053 0.00202 0.00294 0.00290 2.15507 A40 1.97034 0.00000 0.00009 -0.00172 -0.00118 1.96916 A41 2.15879 -0.00010 -0.00049 0.00264 0.00177 2.16057 A42 2.15404 0.00010 0.00040 -0.00103 -0.00101 2.15303 A43 1.94822 0.00017 0.00033 -0.00174 -0.00144 1.94679 A44 2.24321 0.00002 0.00056 -0.00233 -0.00190 2.24131 A45 2.09174 -0.00019 -0.00088 0.00393 0.00292 2.09466 A46 1.60359 -0.00059 -0.00145 0.00099 -0.00058 1.60301 D1 0.03692 -0.00099 -0.01970 0.03155 0.01199 0.04891 D2 3.14121 -0.00027 -0.00538 -0.03108 -0.03657 3.10464 D3 -3.11271 -0.00045 -0.01293 0.01460 0.00176 -3.11095 D4 -0.00843 0.00027 0.00140 -0.04803 -0.04680 -0.05522 D5 -0.03061 0.00081 0.01574 -0.00755 0.00799 -0.02262 D6 3.11824 0.00032 0.00962 0.00781 0.01736 3.13560 D7 -0.02509 0.00073 0.01426 -0.04696 -0.03264 -0.05773 D8 3.07264 0.00073 0.02648 0.03097 0.05771 3.13035 D9 -3.12921 0.00001 -0.00017 0.01562 0.01519 -3.11402 D10 -0.03148 0.00000 0.01204 0.09356 0.10554 0.07406 D11 0.01629 -0.00040 -0.00765 -0.01839 -0.02596 -0.00967 D12 3.12507 -0.00016 -0.00009 -0.00933 -0.00986 3.11521 D13 0.00147 -0.00010 -0.00205 0.03955 0.03751 0.03898 D14 -3.09685 -0.00009 -0.01407 -0.03763 -0.05136 3.13498 D15 -3.10538 -0.00030 -0.00974 0.03183 0.02167 -3.08372 D16 0.07948 -0.00029 -0.02176 -0.04536 -0.06720 0.01228 D17 -2.62503 -0.00016 -0.02118 0.35123 0.33033 -2.29470 D18 0.54368 -0.00013 -0.01812 0.38589 0.36760 0.91127 D19 0.47774 0.00014 -0.01235 0.36091 0.34874 0.82647 D20 -2.63675 0.00017 -0.00929 0.39558 0.38600 -2.25074 D21 -3.10405 -0.00036 -0.01265 0.04456 0.03281 -3.07125 D22 0.07791 -0.00028 -0.01714 -0.03922 -0.05547 0.02244 D23 0.01282 -0.00044 -0.01570 0.01218 -0.00347 0.00935 D24 -3.08840 -0.00035 -0.02019 -0.07160 -0.09174 3.10304 D25 3.12035 0.00022 0.00710 -0.02174 -0.01314 3.10721 D26 0.00215 0.00025 0.00958 0.00743 0.01688 0.01903 D27 -3.13569 0.00027 0.01042 -0.03802 -0.02738 3.12012 D28 -0.02652 0.00049 0.01564 -0.03258 -0.01677 -0.04328 D29 -0.03550 0.00018 0.01507 0.04774 0.06326 0.02776 D30 3.07368 0.00039 0.02029 0.05318 0.07387 -3.13564 D31 3.09438 0.00044 0.01690 -0.11146 -0.09428 3.00010 D32 -0.01575 0.00024 0.01188 -0.11680 -0.10460 -0.12034 D33 -3.10265 -0.00031 -0.01321 0.08209 0.06890 -3.03375 D34 0.02764 -0.00027 -0.00805 0.03760 0.02941 0.05705 D35 0.01444 -0.00016 -0.00932 0.08629 0.07696 0.09139 D36 -3.13846 -0.00012 -0.00416 0.04180 0.03746 -3.10100 D37 0.01380 -0.00027 -0.01199 0.12322 0.11149 0.12528 D38 -3.13141 -0.00028 -0.01191 0.08987 0.07786 -3.05355 D39 -0.00814 0.00023 0.00886 -0.09632 -0.08736 -0.09550 D40 -3.12869 0.00002 -0.00043 0.06874 0.06739 -3.06130 D41 3.13746 0.00023 0.00878 -0.05934 -0.05016 3.08730 D42 0.01691 0.00002 -0.00052 0.10573 0.10460 0.12150 D43 0.18978 0.00001 -0.03261 1.35405 1.32149 1.51127 D44 -2.95683 0.00028 -0.02641 1.35335 1.32702 -1.62981 D45 -2.95612 0.00001 -0.03250 1.31429 1.28170 -1.67442 D46 0.18045 0.00028 -0.02631 1.31359 1.28724 1.46769 D47 -0.00405 -0.00004 0.00024 0.00726 0.00706 0.00300 D48 -3.13067 -0.00011 -0.00662 0.06624 0.05935 -3.07132 D49 3.11614 0.00016 0.00968 -0.16075 -0.15156 2.96458 D50 -0.01048 0.00010 0.00282 -0.10177 -0.09927 -0.10975 D51 -3.14155 -0.00013 -0.00169 -0.00299 -0.00456 3.13708 D52 0.01271 -0.00003 -0.00180 0.10004 0.09801 0.11072 D53 0.00461 -0.00038 -0.00733 -0.00233 -0.00960 -0.00499 D54 -3.12432 -0.00028 -0.00745 0.10071 0.09297 -3.03134 D55 3.14131 0.00027 0.00417 0.00006 0.00416 -3.13771 D56 -0.00443 0.00049 0.00930 -0.00052 0.00873 0.00431 D57 -0.01663 0.00001 -0.00083 -0.02506 -0.02559 -0.04222 D58 3.11042 0.00007 0.00581 -0.08232 -0.07654 3.03388 D59 -0.00231 0.00001 0.00056 0.00496 0.00547 0.00316 D60 -3.13926 0.00009 0.00159 0.02982 0.03143 -3.10783 D61 3.12656 -0.00009 0.00066 -0.09856 -0.09808 3.02849 D62 -0.01039 -0.00001 0.00169 -0.07370 -0.07212 -0.08251 D63 -0.00118 0.00037 0.00665 -0.00520 0.00141 0.00023 D64 -3.13742 0.00005 0.00088 0.02718 0.02805 -3.10937 D65 3.13578 0.00029 0.00562 -0.02997 -0.02441 3.11138 D66 -0.00046 -0.00003 -0.00014 0.00240 0.00223 0.00178 D67 0.00322 -0.00050 -0.00915 0.00329 -0.00580 -0.00258 D68 3.13998 -0.00021 -0.00395 -0.02593 -0.02992 3.11007 Item Value Threshold Converged? Maximum Force 0.002505 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 2.753934 0.001800 NO RMS Displacement 0.658040 0.001200 NO Predicted change in Energy=-9.615184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.099070 -0.486032 -0.835171 2 6 0 6.033562 0.161578 0.371231 3 16 0 4.517725 -0.803077 -1.480198 4 6 0 3.747619 -0.077965 -0.068455 5 6 0 4.701472 0.356872 0.826169 6 1 0 6.905332 0.424013 0.961036 7 6 0 2.306455 0.004994 0.000611 8 6 0 1.502547 1.076799 0.318787 9 6 0 0.133502 0.718149 0.360812 10 16 0 -1.352031 1.561392 0.715760 11 6 0 -2.306452 0.162709 0.198209 12 6 0 -1.510816 -0.929861 -0.066960 13 6 0 -3.752470 0.256633 0.145861 14 6 0 -0.130627 -0.612930 0.023470 15 1 0 1.898026 2.059038 0.552679 16 1 0 4.443234 0.840196 1.762364 17 16 0 1.356979 -1.479468 -0.269000 18 6 0 -4.557442 0.707256 -0.875970 19 6 0 -5.948980 0.648623 -0.570842 20 6 0 -6.197813 0.157137 0.683976 21 16 0 -4.728343 -0.242491 1.514451 22 1 0 -4.170119 0.971316 -1.853764 23 1 0 -6.731750 0.933327 -1.266157 24 1 0 -1.905093 -1.856652 -0.465243 25 1 0 6.980545 -0.780453 -1.387813 26 1 0 -7.153249 -0.019182 1.159537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370801 0.000000 3 S 1.737018 2.579944 0.000000 4 C 2.506729 2.340136 1.764049 0.000000 5 C 2.328909 1.421116 2.588161 1.378140 0.000000 6 H 2.169009 1.084770 3.628504 3.359015 2.209003 7 C 3.914532 3.748760 2.781275 1.445201 2.557631 8 C 4.990198 4.622821 3.982660 2.554170 3.317960 9 C 6.202292 5.926262 4.992480 3.725575 4.605804 10 S 7.881385 7.524969 6.698282 5.413771 6.173165 11 C 8.493617 8.341808 7.093601 6.064719 7.038682 12 C 7.661429 7.635502 6.193272 5.326995 6.406707 13 C 9.928082 9.789088 8.494891 7.510607 8.481863 14 C 6.289872 6.222381 4.889207 3.916048 4.993398 15 H 5.104143 4.553673 4.380310 2.893715 3.291121 16 H 3.353783 2.219215 3.635947 2.163053 1.084781 17 S 4.878001 4.997335 3.451785 2.778415 3.969531 18 C 10.723192 10.678138 9.219807 8.381092 9.420591 19 C 12.104248 12.029382 10.605954 9.736753 10.745646 20 C 12.407046 12.235373 10.973988 9.976625 10.902043 21 S 11.082098 10.829996 9.735089 8.624071 9.473879 22 H 10.421978 10.474797 8.875058 8.184064 9.287880 23 H 12.916279 12.893014 11.384709 10.595961 11.637384 24 H 8.129087 8.233782 6.587316 5.939219 7.086193 25 H 1.081247 2.208718 2.464656 3.561741 3.374818 26 H 13.409726 13.211588 11.991427 10.969975 11.865368 6 7 8 9 10 6 H 0.000000 7 C 4.716743 0.000000 8 C 5.479845 1.377051 0.000000 9 C 6.804738 2.315180 1.415867 0.000000 10 S 8.338935 4.039596 2.922505 1.744665 0.000000 11 C 9.247007 4.619830 3.919001 2.507654 1.770619 12 C 8.586111 3.930659 3.640857 2.367004 2.616143 13 C 10.690241 6.065887 5.321445 3.919181 2.790929 14 C 7.173492 2.514303 2.368470 1.398333 2.588198 15 H 5.283292 2.165800 1.084391 2.224487 3.291978 16 H 2.622452 2.892605 3.284439 4.533546 5.933010 17 S 5.993367 1.782645 2.627010 2.592890 4.189906 18 C 11.612493 6.955188 6.187687 4.851258 3.679376 19 C 12.947217 8.300182 7.516650 6.153812 4.860085 20 C 13.108790 8.533036 7.763677 6.364332 5.045249 21 S 11.665885 7.200094 6.480288 5.088345 3.910420 22 H 11.440640 6.805769 6.075380 4.846606 3.859049 23 H 13.827139 9.173639 8.386672 7.058684 5.767481 24 H 9.211910 4.628162 4.564191 3.386419 3.658370 25 H 2.640737 4.938802 6.030782 7.223952 8.907361 26 H 14.066965 9.530461 8.765320 7.367385 6.029036 11 12 13 14 15 11 C 0.000000 12 C 1.377338 0.000000 13 C 1.450010 2.545205 0.000000 14 C 2.316541 1.418994 3.726777 0.000000 15 H 4.625943 4.575770 5.944936 3.396308 0.000000 16 H 6.961597 6.475357 8.373959 5.104462 3.070343 17 S 4.041751 2.926967 5.412266 1.746252 3.672726 18 C 2.552910 3.551982 1.376656 4.706227 6.748438 19 C 3.754406 4.737384 2.343497 5.983139 8.051526 20 C 3.921568 4.869641 2.505827 6.151424 8.317276 21 S 2.786080 3.650454 1.753423 4.847602 7.080312 22 H 2.887506 3.725457 2.164186 4.727720 6.617891 23 H 4.724561 5.671657 3.365683 6.901367 8.890918 24 H 2.163118 1.083063 2.872669 2.221354 5.552703 25 H 9.468544 8.594777 10.891524 7.251796 6.136792 26 H 4.944560 5.845569 3.559341 7.138655 9.306602 16 17 18 19 20 16 H 0.000000 17 S 4.362597 0.000000 18 C 9.380334 6.334867 0.000000 19 C 10.652637 7.615570 1.425805 0.000000 20 C 10.717340 7.788550 2.329567 1.370418 0.000000 21 S 9.238588 6.460801 2.577856 2.575362 1.734570 22 H 9.342560 6.250330 1.084356 2.216837 3.348814 23 H 11.578467 8.499613 2.220578 1.085011 2.165775 24 H 7.248205 3.289664 3.711776 4.758212 4.878883 25 H 4.357530 5.776232 11.644758 13.033891 13.373126 26 H 11.643898 8.751978 3.377753 2.211434 1.081713 21 22 23 24 25 21 S 0.000000 22 H 3.623509 0.000000 23 H 3.623254 2.628437 0.000000 24 H 3.807289 3.880173 5.632235 0.000000 25 H 12.075206 11.297039 13.819510 8.997993 0.000000 26 H 2.460894 4.354324 2.639872 5.793043 14.381677 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.189040 -0.266868 -0.226754 2 6 0 5.971844 0.956604 0.352069 3 16 0 4.697064 -1.070545 -0.607991 4 6 0 3.755981 0.260826 0.065569 5 6 0 4.594020 1.239011 0.555586 6 1 0 6.767327 1.608090 0.697754 7 6 0 2.312171 0.213823 0.023019 8 6 0 1.413826 1.173034 -0.388270 9 6 0 0.073242 0.764552 -0.186631 10 16 0 -1.490700 1.489757 -0.454994 11 6 0 -2.299968 -0.036729 -0.067674 12 6 0 -1.413281 -0.982128 0.398230 13 6 0 -3.738312 -0.147186 -0.214285 14 6 0 -0.070886 -0.527597 0.328064 15 1 0 1.720853 2.139116 -0.773398 16 1 0 4.220645 2.150883 1.009271 17 16 0 1.490984 -1.234315 0.660491 18 6 0 -4.475238 -0.476335 -1.329534 19 6 0 -5.881811 -0.491868 -1.096659 20 6 0 -6.210482 -0.170519 0.194370 21 16 0 -4.799255 0.157480 1.148092 22 1 0 -4.019083 -0.801171 -2.258099 23 1 0 -6.615351 -0.758516 -1.850360 24 1 0 -1.707859 -2.000819 0.618501 25 1 0 7.134486 -0.734463 -0.464626 26 1 0 -7.191402 -0.132883 0.648775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3124906 0.1069821 0.1043962 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.1402459356 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 9.33D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970563 0.240844 0.000843 0.000158 Ang= 27.87 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.02137095 A.U. after 17 cycles NFock= 17 Conv=0.52D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001565489 0.002755122 0.000322677 2 6 0.002324820 -0.006883699 0.001407888 3 16 0.003341349 0.001419064 0.003659845 4 6 0.006578275 -0.000444095 -0.003378897 5 6 -0.004749635 0.006577627 -0.004342415 6 1 0.000674666 0.000954267 -0.001334766 7 6 -0.006824673 -0.005255917 0.002843579 8 6 0.005631756 -0.002073375 0.007328176 9 6 -0.004932921 -0.004942682 0.002649881 10 16 0.002059896 0.003278237 -0.008169918 11 6 0.008779042 -0.005114329 0.005237352 12 6 -0.001430604 0.005441014 -0.008705298 13 6 -0.009512157 0.000342972 -0.000220467 14 6 0.004044493 0.003594702 0.000041526 15 1 0.000017988 0.000028713 -0.001888210 16 1 -0.000154096 -0.001154962 0.000448953 17 16 -0.002312955 0.004825756 -0.002059892 18 6 -0.000433567 -0.005451930 -0.000265779 19 6 -0.000728607 -0.001958703 0.001494487 20 6 0.002023078 -0.000174979 -0.000832966 21 16 -0.003316257 0.000939911 0.000417823 22 1 0.001387746 0.004173032 0.001396103 23 1 0.000253272 0.000473465 0.000274735 24 1 -0.001056726 -0.001868305 0.003719032 25 1 0.000272789 -0.000419248 -0.000182420 26 1 -0.000371481 0.000938342 0.000138971 ------------------------------------------------------------------- Cartesian Forces: Max 0.009512157 RMS 0.003642044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010535259 RMS 0.002064599 Search for a local minimum. Step number 34 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 31 30 33 34 32 DE= 9.36D-03 DEPred=-9.62D-04 R=-9.74D+00 Trust test=-9.74D+00 RLast= 2.82D+00 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 1 1 -1 ITU= 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97938. Iteration 1 RMS(Cart)= 0.17295731 RMS(Int)= 0.18935088 Iteration 2 RMS(Cart)= 0.14681152 RMS(Int)= 0.15385452 Iteration 3 RMS(Cart)= 0.09401801 RMS(Int)= 0.11986245 Iteration 4 RMS(Cart)= 0.09213481 RMS(Int)= 0.08643038 Iteration 5 RMS(Cart)= 0.09224040 RMS(Int)= 0.05305442 Iteration 6 RMS(Cart)= 0.09220692 RMS(Int)= 0.01991163 Iteration 7 RMS(Cart)= 0.05386640 RMS(Int)= 0.00148771 Iteration 8 RMS(Cart)= 0.00193993 RMS(Int)= 0.00001702 Iteration 9 RMS(Cart)= 0.00000270 RMS(Int)= 0.00001697 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59044 -0.00264 -0.00403 0.00000 -0.00403 2.58641 R2 3.28249 -0.00193 -0.00525 0.00000 -0.00525 3.27724 R3 2.04326 0.00043 0.00066 0.00000 0.00066 2.04392 R4 2.68552 0.00291 0.00314 0.00000 0.00313 2.68865 R5 2.04992 0.00005 -0.00021 0.00000 -0.00021 2.04971 R6 3.33357 -0.00142 -0.01318 0.00000 -0.01317 3.32040 R7 2.60431 -0.00197 0.00348 0.00000 0.00348 2.60779 R8 2.73103 0.00670 0.00669 0.00000 0.00669 2.73772 R9 2.04994 -0.00009 -0.00061 0.00000 -0.00061 2.04932 R10 2.60225 -0.00159 0.00619 0.00000 0.00619 2.60844 R11 3.36871 -0.00198 -0.01606 0.00000 -0.01606 3.35265 R12 2.67560 0.00343 0.00107 0.00000 0.00107 2.67667 R13 2.04920 -0.00037 -0.00146 0.00000 -0.00146 2.04774 R14 3.29694 -0.00041 0.00072 0.00000 0.00074 3.29768 R15 2.64247 -0.00417 -0.00981 0.00000 -0.00980 2.63267 R16 3.34598 0.00169 0.00803 0.00000 0.00803 3.35402 R17 2.60279 -0.00221 0.00382 0.00000 0.00381 2.60660 R18 2.74012 0.01054 -0.00571 0.00000 -0.00571 2.73441 R19 2.68151 0.00243 -0.00391 0.00000 -0.00392 2.67759 R20 2.04669 0.00062 0.00191 0.00000 0.00191 2.04860 R21 2.60150 -0.00204 0.00482 0.00000 0.00482 2.60632 R22 3.31349 0.00197 0.00815 0.00000 0.00815 3.32164 R23 3.29994 -0.00097 -0.00378 0.00000 -0.00378 3.29616 R24 2.69438 0.00014 -0.00477 0.00000 -0.00477 2.68961 R25 2.04914 0.00025 0.00113 0.00000 0.00113 2.05026 R26 2.58971 -0.00190 -0.00482 0.00000 -0.00482 2.58490 R27 2.05037 -0.00023 -0.00086 0.00000 -0.00086 2.04952 R28 3.27786 -0.00156 0.00157 0.00000 0.00158 3.27944 R29 2.04414 0.00024 -0.00017 0.00000 -0.00017 2.04397 A1 1.94930 -0.00038 0.00011 0.00000 0.00011 1.94941 A2 2.23625 0.00033 0.00471 0.00000 0.00471 2.24097 A3 2.09749 0.00006 -0.00468 0.00000 -0.00468 2.09281 A4 1.97301 -0.00056 -0.00275 0.00000 -0.00274 1.97026 A5 2.15843 -0.00069 -0.00307 0.00000 -0.00306 2.15538 A6 2.14837 0.00137 0.00893 0.00000 0.00894 2.15732 A7 1.59602 0.00176 0.00533 0.00000 0.00533 1.60136 A8 1.92522 -0.00157 -0.00320 0.00000 -0.00320 1.92202 A9 2.09114 0.00595 0.03779 0.00000 0.03779 2.12893 A10 2.26668 -0.00439 -0.03474 0.00000 -0.03474 2.23194 A11 1.97970 0.00085 0.00190 0.00000 0.00191 1.98161 A12 2.16597 -0.00018 -0.00583 0.00000 -0.00581 2.16016 A13 2.13655 -0.00059 0.00448 0.00000 0.00450 2.14105 A14 2.26254 -0.00555 -0.04152 0.00000 -0.04152 2.22102 A15 2.06702 0.00724 0.04571 0.00000 0.04572 2.11273 A16 1.95212 -0.00165 -0.00304 0.00000 -0.00305 1.94907 A17 1.95431 0.00090 0.00100 0.00000 0.00102 1.95534 A18 2.14354 -0.00071 0.00239 0.00000 0.00241 2.14595 A19 2.18424 -0.00010 -0.00290 0.00000 -0.00287 2.18136 A20 2.35593 0.00026 -0.00308 0.00000 -0.00310 2.35283 A21 2.00051 -0.00068 -0.00242 0.00000 -0.00244 1.99807 A22 1.92658 0.00040 0.00543 0.00000 0.00546 1.93205 A23 1.58850 0.00067 0.00177 0.00000 0.00184 1.59034 A24 1.95144 -0.00136 -0.00370 0.00000 -0.00369 1.94775 A25 2.09086 0.00178 0.00132 0.00000 0.00132 2.09217 A26 2.24018 -0.00037 0.00308 0.00000 0.00307 2.24326 A27 1.95242 0.00093 0.00511 0.00000 0.00518 1.95760 A28 2.14040 -0.00101 0.00874 0.00000 0.00884 2.14924 A29 2.17565 0.00075 0.00051 0.00000 0.00061 2.17625 A30 2.25379 -0.00195 -0.00319 0.00000 -0.00318 2.25061 A31 2.10413 0.00292 0.00783 0.00000 0.00784 2.11197 A32 1.92527 -0.00097 -0.00465 0.00000 -0.00466 1.92061 A33 1.99512 0.00014 0.00190 0.00000 0.00191 1.99702 A34 1.93035 -0.00008 0.00184 0.00000 0.00186 1.93221 A35 2.35616 -0.00001 -0.00223 0.00000 -0.00223 2.35393 A36 1.58598 0.00158 0.00391 0.00000 0.00391 1.58988 A37 1.98054 0.00045 0.00265 0.00000 0.00266 1.98320 A38 2.14143 -0.00112 0.00390 0.00000 0.00394 2.14536 A39 2.15507 0.00090 -0.00059 0.00000 -0.00055 2.15452 A40 1.96916 0.00036 0.00125 0.00000 0.00124 1.97040 A41 2.16057 -0.00028 -0.00228 0.00000 -0.00228 2.15829 A42 2.15303 -0.00004 0.00143 0.00000 0.00144 2.15447 A43 1.94679 0.00006 0.00177 0.00000 0.00178 1.94856 A44 2.24131 -0.00041 0.00248 0.00000 0.00249 2.24380 A45 2.09466 0.00037 -0.00384 0.00000 -0.00383 2.09083 A46 1.60301 0.00010 -0.00105 0.00000 -0.00105 1.60197 D1 0.04891 -0.00139 -0.03364 0.00000 -0.03364 0.01527 D2 3.10464 0.00032 0.02984 0.00000 0.02984 3.13448 D3 -3.11095 -0.00074 -0.01609 0.00000 -0.01609 -3.12704 D4 -0.05522 0.00097 0.04739 0.00000 0.04739 -0.00783 D5 -0.02262 0.00034 0.00966 0.00000 0.00966 -0.01296 D6 3.13560 -0.00025 -0.00631 0.00000 -0.00631 3.12929 D7 -0.05773 0.00193 0.04781 0.00000 0.04781 -0.00991 D8 3.13035 0.00006 -0.02710 0.00000 -0.02710 3.10325 D9 -3.11402 0.00035 -0.01507 0.00000 -0.01507 -3.12909 D10 0.07406 -0.00153 -0.08998 0.00000 -0.08998 -0.01592 D11 -0.00967 0.00072 0.01693 0.00000 0.01692 0.00725 D12 3.11521 0.00040 0.00956 0.00000 0.00957 3.12477 D13 0.03898 -0.00164 -0.03901 0.00000 -0.03901 -0.00003 D14 3.13498 0.00021 0.03466 0.00000 0.03466 -3.11355 D15 -3.08372 -0.00141 -0.03204 0.00000 -0.03204 -3.11575 D16 0.01228 0.00044 0.04164 0.00000 0.04164 0.05392 D17 -2.29470 -0.00058 -0.34705 0.00000 -0.34706 -2.64175 D18 0.91127 -0.00139 -0.38015 0.00000 -0.38015 0.53112 D19 0.82647 -0.00092 -0.35527 0.00000 -0.35527 0.47120 D20 -2.25074 -0.00172 -0.38837 0.00000 -0.38837 -2.63911 D21 -3.07125 -0.00145 -0.04618 0.00000 -0.04620 -3.11744 D22 0.02244 0.00055 0.03528 0.00000 0.03526 0.05771 D23 0.00935 -0.00040 -0.01405 0.00000 -0.01405 -0.00469 D24 3.10304 0.00159 0.06741 0.00000 0.06741 -3.11273 D25 3.10721 0.00018 0.02076 0.00000 0.02073 3.12795 D26 0.01903 -0.00028 -0.00588 0.00000 -0.00588 0.01315 D27 3.12012 0.00200 0.03839 0.00000 0.03839 -3.12468 D28 -0.04328 0.00108 0.03380 0.00000 0.03380 -0.00949 D29 0.02776 -0.00003 -0.04521 0.00000 -0.04522 -0.01746 D30 -3.13564 -0.00095 -0.04980 0.00000 -0.04981 3.09774 D31 3.00010 0.00321 0.11111 0.00000 0.11110 3.11120 D32 -0.12034 0.00412 0.11564 0.00000 0.11564 -0.00471 D33 -3.03375 -0.00212 -0.08216 0.00000 -0.08216 -3.11590 D34 0.05705 -0.00132 -0.03774 0.00000 -0.03774 0.01931 D35 0.09139 -0.00281 -0.08572 0.00000 -0.08572 0.00567 D36 -3.10100 -0.00201 -0.04131 0.00000 -0.04130 3.14088 D37 0.12528 -0.00475 -0.12251 0.00000 -0.12252 0.00277 D38 -3.05355 -0.00349 -0.08950 0.00000 -0.08950 3.14014 D39 -0.09550 0.00394 0.09541 0.00000 0.09541 -0.00009 D40 -3.06130 -0.00011 -0.06649 0.00000 -0.06647 -3.12777 D41 3.08730 0.00248 0.05888 0.00000 0.05888 -3.13701 D42 0.12150 -0.00156 -0.10302 0.00000 -0.10301 0.01850 D43 1.51127 -0.00171 -1.33048 0.00000 -1.33048 0.18079 D44 -1.62981 -0.00123 -1.32901 0.00000 -1.32901 -2.95882 D45 -1.67442 -0.00023 -1.29140 0.00000 -1.29140 -2.96582 D46 1.46769 0.00025 -1.28993 0.00000 -1.28993 0.17776 D47 0.00300 -0.00066 -0.00665 0.00000 -0.00664 -0.00364 D48 -3.07132 -0.00172 -0.06548 0.00000 -0.06548 -3.13680 D49 2.96458 0.00327 0.15920 0.00000 0.15921 3.12379 D50 -0.10975 0.00221 0.10036 0.00000 0.10037 -0.00938 D51 3.13708 0.00019 0.00259 0.00000 0.00259 3.13967 D52 0.11072 -0.00198 -0.09800 0.00000 -0.09800 0.01273 D53 -0.00499 -0.00025 0.00125 0.00000 0.00125 -0.00373 D54 -3.03134 -0.00242 -0.09933 0.00000 -0.09933 -3.13067 D55 -3.13771 -0.00019 0.00056 0.00000 0.00056 -3.13715 D56 0.00431 0.00021 0.00178 0.00000 0.00178 0.00608 D57 -0.04222 0.00081 0.02414 0.00000 0.02413 -0.01809 D58 3.03388 0.00185 0.08142 0.00000 0.08142 3.11530 D59 0.00316 0.00017 -0.00473 0.00000 -0.00473 -0.00157 D60 -3.10783 -0.00090 -0.02901 0.00000 -0.02902 -3.13685 D61 3.02849 0.00221 0.09679 0.00000 0.09679 3.12528 D62 -0.08251 0.00114 0.07251 0.00000 0.07251 -0.01000 D63 0.00023 -0.00001 0.00601 0.00000 0.00601 0.00623 D64 -3.10937 -0.00094 -0.02649 0.00000 -0.02649 -3.13587 D65 3.11138 0.00106 0.03015 0.00000 0.03015 3.14153 D66 0.00178 0.00012 -0.00235 0.00000 -0.00235 -0.00057 D67 -0.00258 -0.00011 -0.00449 0.00000 -0.00450 -0.00707 D68 3.11007 0.00071 0.02491 0.00000 0.02491 3.13498 Item Value Threshold Converged? Maximum Force 0.010535 0.000450 NO RMS Force 0.002065 0.000300 NO Maximum Displacement 2.748887 0.001800 NO RMS Displacement 0.658847 0.001200 NO Predicted change in Energy=-3.424853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.169113 -0.807508 -0.343520 2 6 0 6.008653 0.407226 0.266341 3 16 0 4.643986 -1.541111 -0.722209 4 6 0 3.760710 -0.192163 -0.024010 5 6 0 4.642119 0.755418 0.455109 6 1 0 6.836712 1.028015 0.591035 7 6 0 2.312827 -0.142464 -0.020843 8 6 0 1.515372 0.984119 -0.034222 9 6 0 0.137096 0.660002 0.005611 10 16 0 -1.344075 1.582592 -0.007758 11 6 0 -2.311781 0.095034 0.021922 12 6 0 -1.513490 -1.029622 0.044204 13 6 0 -3.756547 0.175072 0.025771 14 6 0 -0.134007 -0.706139 0.037511 15 1 0 1.915623 1.988852 -0.101556 16 1 0 4.314129 1.662243 0.951230 17 16 0 1.346331 -1.628565 0.049722 18 6 0 -4.564647 1.272975 -0.183486 19 6 0 -5.955464 0.980276 -0.108116 20 6 0 -6.208361 -0.337810 0.156002 21 16 0 -4.741502 -1.249005 0.328270 22 1 0 -4.172411 2.261294 -0.399116 23 1 0 -6.734342 1.721377 -0.250890 24 1 0 -1.910655 -2.038292 0.051756 25 1 0 7.089681 -1.316854 -0.594462 26 1 0 -7.164191 -0.833038 0.261081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368669 0.000000 3 S 1.734240 2.575959 0.000000 4 C 2.506221 2.344530 1.757078 0.000000 5 C 2.326426 1.422774 2.580723 1.379981 0.000000 6 H 2.165231 1.084660 3.623957 3.365844 2.215631 7 C 3.926493 3.747501 2.807567 1.448739 2.541324 8 C 4.996288 4.540123 4.079012 2.534814 3.173058 9 C 6.217773 5.882776 5.068203 3.722584 4.528397 10 S 7.891343 7.451122 6.791526 5.404520 6.060774 11 C 8.536609 8.329876 7.184247 6.079452 6.998606 12 C 7.695586 7.661365 6.226035 5.340709 6.422362 13 C 9.981010 9.770921 8.606609 7.526386 8.429634 14 C 6.315439 6.246936 4.909539 3.928966 5.012177 15 H 5.096111 4.403383 4.504422 2.857828 3.043849 16 H 3.349181 2.217105 3.629143 2.167068 1.084456 17 S 4.907952 5.092015 3.387928 2.810322 4.087779 18 C 10.934698 10.618217 9.644077 8.454799 9.243387 19 C 12.257934 11.983685 10.912509 9.787018 10.614921 20 C 12.396450 12.240207 10.954114 9.971759 10.909515 21 S 10.940189 10.877168 9.448609 8.574883 9.596153 22 H 10.787388 10.369882 9.606848 8.312313 8.982945 23 H 13.149258 12.821016 11.846195 10.670484 11.439204 24 H 8.182525 8.291082 6.618877 5.964756 7.134869 25 H 1.081597 2.209537 2.459275 3.559831 3.374384 26 H 13.347028 13.231103 11.870184 10.947394 11.914269 6 7 8 9 10 6 H 0.000000 7 C 4.712744 0.000000 8 C 5.358128 1.380327 0.000000 9 C 6.735206 2.319149 1.416433 0.000000 10 S 8.221398 4.043379 2.921524 1.745055 0.000000 11 C 9.213537 4.630900 3.929469 2.513256 1.774870 12 C 8.617353 3.928356 3.638036 2.362362 2.618218 13 C 10.642564 6.077853 5.333975 3.923777 2.793253 14 C 7.204485 2.511599 2.362746 1.393147 2.589325 15 H 5.061621 2.169514 1.083616 2.222720 3.286255 16 H 2.625912 2.864804 3.043683 4.398441 5.739448 17 S 6.123293 1.774145 2.619492 2.588771 4.189644 18 C 11.430261 7.023501 6.088706 4.745301 3.240190 19 C 12.811357 8.344627 7.471202 6.102033 4.651641 20 C 13.123591 8.525260 7.838350 6.425190 5.232212 21 S 11.802920 7.149117 6.653324 5.248728 4.435468 22 H 11.122147 6.926720 5.840822 4.615170 2.934840 23 H 13.614812 9.240027 8.285426 6.957656 5.397533 24 H 9.284907 4.630036 4.569466 3.387655 3.665427 25 H 2.639660 4.952431 6.056506 7.253033 8.937519 26 H 14.127904 9.506326 8.872659 7.456757 6.307241 11 12 13 14 15 11 C 0.000000 12 C 1.379354 0.000000 13 C 1.446986 2.546161 0.000000 14 C 2.320522 1.416919 3.728199 0.000000 15 H 4.633869 4.570694 5.956469 3.388701 0.000000 16 H 6.871859 6.483053 8.258569 5.121526 2.639670 17 S 4.043928 2.921872 5.412305 1.744253 3.665062 18 C 2.550518 3.829276 1.379204 4.857603 6.520206 19 C 3.751931 4.877912 2.345531 6.062555 7.935445 20 C 3.922839 4.746885 2.508266 6.086664 8.454514 21 S 2.793535 3.247905 1.757737 4.648468 7.415240 22 H 2.886502 4.254001 2.169284 5.030408 6.101387 23 H 4.720007 5.908670 3.366729 7.038497 8.655388 24 H 2.170915 1.084072 2.882182 2.220656 5.557139 25 H 9.526849 8.631625 10.965911 7.276952 6.159669 26 H 4.946149 5.658277 3.561417 7.034883 9.515124 16 17 18 19 20 16 H 0.000000 17 S 4.522163 0.000000 18 C 8.959451 6.588853 0.000000 19 C 10.346585 7.755461 1.423280 0.000000 20 C 10.740362 7.664901 2.326301 1.367869 0.000000 21 S 9.532465 6.106011 2.579449 2.575623 1.735404 22 H 8.614154 6.766755 1.084952 2.214716 3.347923 23 H 11.113834 8.752700 2.216571 1.084558 2.163902 24 H 7.297325 3.282657 4.250118 5.049534 4.623070 25 H 4.355212 5.787764 11.945689 13.254778 13.355135 26 H 11.766671 8.550235 3.374990 2.210302 1.081621 21 22 23 24 25 21 S 0.000000 22 H 3.629760 0.000000 23 H 3.623536 2.622399 0.000000 24 H 2.951801 4.879064 6.123289 0.000000 25 H 11.867305 11.818461 14.158125 9.052299 0.000000 26 H 2.459057 4.354480 2.640440 5.394079 14.287718 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.206931 -0.254216 -0.149439 2 6 0 5.956584 0.973264 0.401810 3 16 0 4.739953 -1.096972 -0.530658 4 6 0 3.757872 0.223124 0.085935 5 6 0 4.566845 1.243476 0.542873 6 1 0 6.736350 1.657799 0.717821 7 6 0 2.310073 0.182651 0.053019 8 6 0 1.445799 1.255768 -0.029157 9 6 0 0.089370 0.848464 -0.007182 10 16 0 -1.444624 1.675596 -0.096256 11 6 0 -2.319940 0.133318 -0.023016 12 6 0 -1.455181 -0.937444 0.067986 13 6 0 -3.766503 0.123321 -0.056528 14 6 0 -0.098373 -0.529271 0.079165 15 1 0 1.785443 2.279651 -0.131779 16 1 0 4.171147 2.148606 0.990318 17 16 0 1.434809 -1.356341 0.167057 18 6 0 -4.634532 1.158756 -0.333306 19 6 0 -6.006325 0.783526 -0.277531 20 6 0 -6.184902 -0.535174 0.039025 21 16 0 -4.670033 -1.345003 0.285957 22 1 0 -4.298012 2.159396 -0.583494 23 1 0 -6.825100 1.467860 -0.471340 24 1 0 -1.789945 -1.967629 0.111150 25 1 0 7.163175 -0.715563 -0.355852 26 1 0 -7.111055 -1.083987 0.143664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2835818 0.1094703 0.1018171 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.9411246923 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.76D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Lowest energy guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000235 -0.000006 0.000017 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970843 -0.239713 -0.001174 -0.000135 Ang= -27.74 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03075109 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221049 0.000231112 -0.000102153 2 6 -0.000169945 -0.000530855 0.000238651 3 16 0.000176589 0.000484946 0.000147062 4 6 0.000955864 0.000206607 -0.000116420 5 6 -0.000513194 -0.000066484 -0.000321147 6 1 0.000117467 -0.000059156 -0.000249410 7 6 -0.001028406 0.000085613 0.000728004 8 6 0.000468309 -0.000265370 -0.000324056 9 6 -0.000004825 -0.000609854 -0.000125382 10 16 -0.000054589 -0.000089276 0.000317054 11 6 -0.000083604 0.000045139 0.000005828 12 6 0.000254777 -0.000161232 -0.000170218 13 6 0.000114956 -0.000109549 -0.000100811 14 6 -0.000058119 0.000342553 0.000132173 15 1 0.000222225 -0.000147970 -0.000036344 16 1 -0.000210673 -0.000098180 0.000058948 17 16 -0.000047684 0.000660811 -0.000259244 18 6 -0.000340189 0.000214005 -0.000117257 19 6 -0.000048809 -0.000357008 0.000011592 20 6 0.000036777 0.000304522 -0.000093947 21 16 -0.000010583 0.000045271 0.000177155 22 1 0.000058666 -0.000021897 0.000040909 23 1 0.000005068 -0.000025032 0.000018743 24 1 -0.000066114 -0.000007649 0.000070069 25 1 0.000009559 -0.000123781 0.000071152 26 1 -0.000004572 0.000052715 -0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028406 RMS 0.000279587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707108 RMS 0.000168806 Search for a local minimum. Step number 35 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 31 30 33 32 35 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 1 1 ITU= -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00072 0.00679 0.00838 0.01476 Eigenvalues --- 0.01632 0.01693 0.01737 0.01792 0.01851 Eigenvalues --- 0.01881 0.01976 0.02002 0.02054 0.02099 Eigenvalues --- 0.02110 0.02203 0.02248 0.02300 0.03106 Eigenvalues --- 0.03571 0.03701 0.04613 0.12018 0.13998 Eigenvalues --- 0.14691 0.15722 0.15990 0.15993 0.16013 Eigenvalues --- 0.16019 0.16025 0.21024 0.21631 0.22360 Eigenvalues --- 0.22877 0.23605 0.23783 0.24127 0.24557 Eigenvalues --- 0.24874 0.25016 0.25395 0.26414 0.26703 Eigenvalues --- 0.28669 0.28853 0.30255 0.30419 0.31009 Eigenvalues --- 0.31155 0.35378 0.35407 0.35443 0.35449 Eigenvalues --- 0.35490 0.35526 0.35809 0.35810 0.37534 Eigenvalues --- 0.38652 0.40329 0.40570 0.41049 0.41706 Eigenvalues --- 0.42517 0.46224 0.46748 0.47643 0.49256 Eigenvalues --- 0.49998 0.55122 RFO step: Lambda=-4.35123110D-05 EMin= 4.12736434D-06 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08585409 RMS(Int)= 0.00385674 Iteration 2 RMS(Cart)= 0.00507703 RMS(Int)= 0.00001656 Iteration 3 RMS(Cart)= 0.00001915 RMS(Int)= 0.00001387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58641 -0.00029 0.00017 -0.00006 0.00011 2.58652 R2 3.27724 -0.00020 0.00022 0.00015 0.00037 3.27761 R3 2.04392 0.00005 -0.00003 0.00015 0.00012 2.04404 R4 2.68865 0.00031 -0.00014 0.00035 0.00021 2.68886 R5 2.04971 -0.00002 0.00001 -0.00013 -0.00013 2.04958 R6 3.32040 -0.00017 0.00056 -0.00242 -0.00186 3.31853 R7 2.60779 -0.00064 -0.00015 -0.00028 -0.00043 2.60736 R8 2.73772 0.00059 -0.00028 0.00219 0.00191 2.73963 R9 2.04932 0.00001 0.00003 -0.00013 -0.00011 2.04922 R10 2.60844 -0.00071 -0.00027 -0.00075 -0.00102 2.60742 R11 3.35265 -0.00038 0.00067 -0.00275 -0.00208 3.35057 R12 2.67667 0.00031 -0.00004 0.00102 0.00098 2.67765 R13 2.04774 -0.00005 0.00006 -0.00023 -0.00017 2.04757 R14 3.29768 0.00009 0.00001 0.00040 0.00039 3.29807 R15 2.63267 -0.00043 0.00042 0.00057 0.00099 2.63366 R16 3.35402 -0.00003 -0.00033 -0.00253 -0.00285 3.35117 R17 2.60660 0.00017 -0.00019 -0.00092 -0.00110 2.60550 R18 2.73441 0.00019 0.00024 0.00186 0.00211 2.73651 R19 2.67759 0.00004 0.00013 0.00100 0.00113 2.67872 R20 2.04860 0.00003 -0.00008 -0.00011 -0.00019 2.04841 R21 2.60632 0.00027 -0.00021 -0.00068 -0.00089 2.60543 R22 3.32164 0.00000 -0.00034 -0.00268 -0.00302 3.31862 R23 3.29616 -0.00018 0.00016 -0.00010 0.00005 3.29622 R24 2.68961 -0.00002 0.00019 0.00065 0.00085 2.69046 R25 2.05026 -0.00001 -0.00005 -0.00014 -0.00018 2.05008 R26 2.58490 -0.00035 0.00020 0.00057 0.00077 2.58567 R27 2.04952 -0.00002 0.00004 0.00007 0.00011 2.04963 R28 3.27944 0.00005 -0.00006 -0.00040 -0.00046 3.27897 R29 2.04397 -0.00002 0.00001 -0.00001 0.00000 2.04397 A1 1.94941 -0.00028 -0.00001 -0.00306 -0.00307 1.94634 A2 2.24097 0.00020 -0.00020 0.00163 0.00144 2.24240 A3 2.09281 0.00008 0.00020 0.00143 0.00163 2.09444 A4 1.97026 0.00015 0.00013 0.00170 0.00183 1.97209 A5 2.15538 -0.00028 0.00016 -0.00277 -0.00261 2.15276 A6 2.15732 0.00013 -0.00034 0.00101 0.00066 2.15798 A7 1.60136 0.00021 -0.00022 0.00251 0.00229 1.60365 A8 1.92202 -0.00005 0.00013 -0.00115 -0.00102 1.92100 A9 2.12893 0.00042 -0.00159 0.00069 -0.00090 2.12803 A10 2.23194 -0.00037 0.00146 0.00057 0.00203 2.23397 A11 1.98161 -0.00003 -0.00006 -0.00007 -0.00013 1.98148 A12 2.16016 0.00024 0.00029 0.00237 0.00265 2.16280 A13 2.14105 -0.00021 -0.00015 -0.00216 -0.00232 2.13873 A14 2.22102 -0.00039 0.00176 0.00137 0.00312 2.22414 A15 2.11273 0.00045 -0.00191 -0.00027 -0.00220 2.11054 A16 1.94907 -0.00005 0.00012 -0.00088 -0.00076 1.94831 A17 1.95534 0.00002 0.00000 0.00045 0.00040 1.95573 A18 2.14595 -0.00028 -0.00005 -0.00215 -0.00226 2.14369 A19 2.18136 0.00026 0.00017 0.00217 0.00229 2.18365 A20 2.35283 0.00004 0.00009 0.00182 0.00191 2.35474 A21 1.99807 0.00007 0.00007 0.00043 0.00051 1.99858 A22 1.93205 -0.00011 -0.00016 -0.00216 -0.00235 1.92970 A23 1.59034 0.00012 0.00008 0.00094 0.00098 1.59132 A24 1.94775 -0.00018 0.00019 0.00128 0.00146 1.94921 A25 2.09217 0.00001 -0.00006 -0.00144 -0.00150 2.09068 A26 2.24326 0.00017 -0.00013 0.00015 0.00002 2.24328 A27 1.95760 -0.00004 -0.00006 -0.00180 -0.00189 1.95571 A28 2.14924 -0.00004 -0.00018 -0.00192 -0.00214 2.14710 A29 2.17625 0.00008 0.00016 0.00361 0.00373 2.17999 A30 2.25061 0.00009 0.00014 0.00119 0.00133 2.25193 A31 2.11197 0.00004 -0.00032 -0.00300 -0.00332 2.10864 A32 1.92061 -0.00014 0.00017 0.00181 0.00199 1.92260 A33 1.99702 0.00020 -0.00006 0.00170 0.00163 1.99866 A34 1.93221 -0.00025 -0.00005 -0.00221 -0.00227 1.92994 A35 2.35393 0.00005 0.00010 0.00050 0.00060 2.35454 A36 1.58988 0.00021 -0.00017 0.00225 0.00207 1.59195 A37 1.98320 0.00000 -0.00008 -0.00151 -0.00161 1.98159 A38 2.14536 -0.00007 -0.00008 -0.00196 -0.00207 2.14329 A39 2.15452 0.00007 0.00011 0.00338 0.00345 2.15798 A40 1.97040 0.00006 -0.00007 0.00013 0.00006 1.97046 A41 2.15829 -0.00001 0.00011 0.00050 0.00060 2.15889 A42 2.15447 -0.00005 -0.00005 -0.00066 -0.00071 2.15376 A43 1.94856 0.00005 -0.00007 -0.00027 -0.00035 1.94822 A44 2.24380 -0.00007 -0.00010 -0.00191 -0.00201 2.24179 A45 2.09083 0.00002 0.00017 0.00218 0.00235 2.09318 A46 1.60197 0.00003 0.00005 -0.00021 -0.00017 1.60180 D1 0.01527 -0.00003 0.00141 0.00462 0.00603 0.02131 D2 3.13448 0.00007 -0.00125 0.00171 0.00046 3.13494 D3 -3.12704 0.00002 0.00067 0.00168 0.00235 -3.12469 D4 -0.00783 0.00012 -0.00199 -0.00124 -0.00322 -0.01106 D5 -0.01296 -0.00001 -0.00040 -0.00447 -0.00487 -0.01783 D6 3.12929 -0.00006 0.00026 -0.00181 -0.00154 3.12775 D7 -0.00991 0.00007 -0.00201 -0.00227 -0.00429 -0.01420 D8 3.10325 -0.00003 0.00113 0.00350 0.00464 3.10789 D9 -3.12909 -0.00003 0.00065 0.00071 0.00135 -3.12773 D10 -0.01592 -0.00012 0.00379 0.00647 0.01027 -0.00565 D11 0.00725 0.00005 -0.00072 0.00316 0.00245 0.00970 D12 3.12477 0.00004 -0.00040 0.00803 0.00763 3.13240 D13 -0.00003 -0.00007 0.00165 -0.00114 0.00050 0.00047 D14 -3.11355 0.00001 -0.00147 -0.00692 -0.00837 -3.12192 D15 -3.11575 -0.00009 0.00136 -0.00638 -0.00503 -3.12078 D16 0.05392 0.00000 -0.00175 -0.01215 -0.01390 0.04002 D17 -2.64175 0.00010 0.01460 0.02499 0.03960 -2.60216 D18 0.53112 -0.00003 0.01601 0.01523 0.03123 0.56236 D19 0.47120 0.00010 0.01495 0.03076 0.04572 0.51692 D20 -2.63911 -0.00002 0.01636 0.02100 0.03735 -2.60175 D21 -3.11744 0.00003 0.00192 0.00104 0.00294 -3.11450 D22 0.05771 -0.00006 -0.00151 -0.01360 -0.01510 0.04261 D23 -0.00469 0.00015 0.00059 0.01004 0.01063 0.00594 D24 -3.11273 0.00006 -0.00284 -0.00460 -0.00741 -3.12014 D25 3.12795 -0.00004 -0.00092 0.00116 0.00023 3.12817 D26 0.01315 -0.00014 0.00025 -0.00724 -0.00699 0.00616 D27 -3.12468 -0.00014 -0.00162 -0.01302 -0.01464 -3.13933 D28 -0.00949 -0.00009 -0.00142 -0.00844 -0.00987 -0.01936 D29 -0.01746 -0.00006 0.00189 0.00188 0.00379 -0.01367 D30 3.09774 -0.00001 0.00208 0.00645 0.00856 3.10629 D31 3.11120 -0.00002 -0.00468 -0.00282 -0.00750 3.10370 D32 -0.00471 -0.00007 -0.00488 -0.00730 -0.01216 -0.01687 D33 -3.11590 0.00002 0.00346 0.00436 0.00783 -3.10808 D34 0.01931 -0.00002 0.00159 0.00278 0.00438 0.02369 D35 0.00567 0.00005 0.00361 0.00788 0.01149 0.01716 D36 3.14088 0.00001 0.00175 0.00631 0.00804 -3.13426 D37 0.00277 0.00007 0.00514 0.00521 0.01036 0.01313 D38 3.14014 0.00007 0.00376 0.00448 0.00824 -3.13480 D39 -0.00009 -0.00006 -0.00402 -0.00173 -0.00574 -0.00584 D40 -3.12777 -0.00005 0.00282 0.00630 0.00909 -3.11868 D41 -3.13701 -0.00005 -0.00249 -0.00091 -0.00339 -3.14040 D42 0.01850 -0.00004 0.00435 0.00712 0.01145 0.02994 D43 0.18079 0.00014 0.05601 0.12159 0.17760 0.35839 D44 -2.95882 0.00017 0.05594 0.12518 0.18113 -2.77769 D45 -2.96582 0.00013 0.05437 0.12072 0.17509 -2.79073 D46 0.17776 0.00016 0.05431 0.12431 0.17862 0.35637 D47 -0.00364 0.00000 0.00029 -0.00400 -0.00372 -0.00736 D48 -3.13680 0.00005 0.00276 -0.00191 0.00085 -3.13596 D49 3.12379 -0.00001 -0.00668 -0.01223 -0.01895 3.10484 D50 -0.00938 0.00004 -0.00421 -0.01014 -0.01438 -0.02376 D51 3.13967 -0.00002 -0.00011 0.00072 0.00062 3.14029 D52 0.01273 -0.00001 0.00413 0.00829 0.01241 0.02514 D53 -0.00373 -0.00005 -0.00005 -0.00256 -0.00261 -0.00635 D54 -3.13067 -0.00004 0.00419 0.00501 0.00918 -3.12150 D55 -3.13715 0.00002 -0.00002 0.00206 0.00204 -3.13511 D56 0.00608 0.00004 -0.00007 0.00503 0.00496 0.01104 D57 -0.01809 0.00009 -0.00103 0.00247 0.00144 -0.01665 D58 3.11530 0.00004 -0.00343 0.00044 -0.00299 3.11231 D59 -0.00157 0.00003 0.00020 -0.00226 -0.00206 -0.00363 D60 -3.13685 0.00001 0.00122 0.00296 0.00418 -3.13267 D61 3.12528 0.00002 -0.00407 -0.00993 -0.01402 3.11127 D62 -0.01000 0.00000 -0.00305 -0.00471 -0.00778 -0.01777 D63 0.00623 0.00000 -0.00025 0.00608 0.00582 0.01206 D64 -3.13587 -0.00002 0.00112 0.00540 0.00652 -3.12935 D65 3.14153 0.00002 -0.00127 0.00089 -0.00039 3.14114 D66 -0.00057 0.00000 0.00010 0.00021 0.00031 -0.00026 D67 -0.00707 -0.00003 0.00019 -0.00638 -0.00619 -0.01326 D68 3.13498 -0.00001 -0.00105 -0.00577 -0.00681 3.12816 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.475007 0.001800 NO RMS Displacement 0.086766 0.001200 NO Predicted change in Energy=-1.030381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.168831 -0.786518 -0.398588 2 6 0 6.012890 0.381755 0.297277 3 16 0 4.638395 -1.476338 -0.834699 4 6 0 3.761686 -0.180424 -0.037299 5 6 0 4.648289 0.722661 0.512336 6 1 0 6.844939 0.969968 0.668817 7 6 0 2.312919 -0.128143 -0.026676 8 6 0 1.514451 0.996800 0.001061 9 6 0 0.136186 0.670186 0.039234 10 16 0 -1.347158 1.588729 0.082948 11 6 0 -2.312167 0.101546 0.039880 12 6 0 -1.514445 -1.022665 0.011582 13 6 0 -3.758031 0.181752 0.045992 14 6 0 -0.134929 -0.696673 0.016610 15 1 0 1.916187 2.002872 -0.020299 16 1 0 4.322856 1.594601 1.068875 17 16 0 1.347527 -1.615279 -0.015114 18 6 0 -4.570138 1.242344 -0.295373 19 6 0 -5.959496 0.958363 -0.168714 20 6 0 -6.205112 -0.316389 0.263561 21 16 0 -4.733144 -1.191444 0.543491 22 1 0 -4.180407 2.190457 -0.650479 23 1 0 -6.743042 1.671293 -0.401472 24 1 0 -1.913752 -2.029203 -0.037688 25 1 0 7.086712 -1.282039 -0.684839 26 1 0 -7.159165 -0.796293 0.434956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368725 0.000000 3 S 1.734438 2.573541 0.000000 4 C 2.508431 2.344334 1.756092 0.000000 5 C 2.327972 1.422885 2.578798 1.379755 0.000000 6 H 2.163729 1.084593 3.621299 3.365776 2.216059 7 C 3.929355 3.748963 2.806843 1.449749 2.543296 8 C 5.000319 4.549942 4.071110 2.537202 3.187082 9 C 6.221453 5.889433 5.063715 3.724734 4.537141 10 S 7.897073 7.461436 6.787014 5.407833 6.072877 11 C 8.538631 8.333747 7.180871 6.080884 7.004066 12 C 7.697839 7.662557 6.227315 5.343157 6.424656 13 C 9.983876 9.776197 8.603770 7.528895 8.436603 14 C 6.318058 6.247996 4.910930 3.931035 5.013923 15 H 5.099880 4.417221 4.492056 2.858835 3.063824 16 H 3.351239 2.218687 3.626821 2.165466 1.084399 17 S 4.907022 5.084421 3.394236 2.808463 4.079116 18 C 10.929428 10.634488 9.616610 8.456369 9.268326 19 C 12.255356 11.995317 10.894338 9.788539 10.632238 20 C 12.400562 12.237978 10.960534 9.972266 10.905862 21 S 10.950093 10.863370 9.476619 8.574475 9.574761 22 H 10.771841 10.395814 9.552518 8.311072 9.025100 23 H 13.143717 12.839975 11.816615 10.672900 11.467230 24 H 8.185515 8.291958 6.623558 5.968968 7.136922 25 H 1.081659 2.210397 2.460582 3.562114 3.376086 26 H 13.354040 13.225346 11.885156 10.948394 11.905006 6 7 8 9 10 6 H 0.000000 7 C 4.714739 0.000000 8 C 5.372217 1.379789 0.000000 9 C 6.744895 2.319448 1.416950 0.000000 10 S 8.236295 4.044235 2.923336 1.745263 0.000000 11 C 9.219669 4.631264 3.930139 2.513520 1.773361 12 C 8.618691 3.930693 3.640407 2.364549 2.617719 13 C 10.650454 6.079289 5.335297 3.924735 2.791640 14 C 7.205666 2.513377 2.364011 1.393671 2.587849 15 H 5.082751 2.167640 1.083526 2.224410 3.291140 16 H 2.628900 2.864948 3.063451 4.409411 5.755097 17 S 6.113329 1.773045 2.617457 2.587209 4.187674 18 C 11.458963 7.023313 6.096753 4.752770 3.263543 19 C 12.831802 8.344670 7.475974 6.106032 4.662011 20 C 13.119557 8.525054 7.834860 6.421505 5.221285 21 S 11.778769 7.148616 6.641919 5.237396 4.405265 22 H 11.170872 6.923029 5.854975 4.628165 2.987857 23 H 13.648099 9.240610 8.294767 6.965646 5.418214 24 H 9.284871 4.634533 4.572829 3.390407 3.664015 25 H 2.638631 4.955174 6.059180 7.255706 8.942090 26 H 14.116986 9.506835 8.867642 7.451799 6.292191 11 12 13 14 15 11 C 0.000000 12 C 1.378771 0.000000 13 C 1.448100 2.546661 0.000000 14 C 2.319064 1.417519 3.728185 0.000000 15 H 4.636555 4.574290 5.959667 3.390573 0.000000 16 H 6.878341 6.483982 8.266993 5.121430 2.673021 17 S 4.042755 2.922805 5.412927 1.744282 3.662570 18 C 2.551911 3.815986 1.378732 4.850588 6.536551 19 C 3.752420 4.869852 2.344285 6.057975 7.946031 20 C 3.921700 4.750229 2.506728 6.087095 8.450743 21 S 2.790444 3.266716 1.756137 4.654673 7.398319 22 H 2.886255 4.227272 2.167572 5.014621 6.131948 23 H 4.721393 5.896291 3.365895 7.032013 8.673955 24 H 2.169064 1.083970 2.880397 2.223239 5.561148 25 H 9.527772 8.633202 10.967463 7.279202 6.161702 26 H 4.945260 5.665100 3.560278 7.037388 9.508134 16 17 18 19 20 16 H 0.000000 17 S 4.508984 0.000000 18 C 9.003922 6.577486 0.000000 19 C 10.376087 7.748536 1.423728 0.000000 20 C 10.730262 7.668581 2.327058 1.368278 0.000000 21 S 9.489426 6.120967 2.579455 2.575432 1.735158 22 H 8.695787 6.741319 1.084855 2.217050 3.349505 23 H 11.163418 8.741175 2.217378 1.084615 2.163913 24 H 7.297377 3.287519 4.222062 5.030980 4.630362 25 H 4.357691 5.787730 11.933413 13.247238 13.360559 26 H 11.745426 8.557869 3.375275 2.209626 1.081620 21 22 23 24 25 21 S 0.000000 22 H 3.628821 0.000000 23 H 3.623246 2.626525 0.000000 24 H 2.998096 4.828951 6.094920 0.000000 25 H 11.883854 11.790139 14.144418 9.054579 0.000000 26 H 2.460387 4.355669 2.638513 5.409050 14.298074 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.209882 -0.250313 -0.150649 2 6 0 5.957819 0.938710 0.478713 3 16 0 4.741216 -1.055199 -0.601713 4 6 0 3.758727 0.220931 0.098334 5 6 0 4.568058 1.203682 0.630226 6 1 0 6.738402 1.595415 0.847185 7 6 0 2.310045 0.182871 0.057797 8 6 0 1.444134 1.255623 0.001022 9 6 0 0.087822 0.845639 0.009793 10 16 0 -1.449264 1.670555 -0.043345 11 6 0 -2.319784 0.125562 -0.042256 12 6 0 -1.454643 -0.946532 0.013897 13 6 0 -3.767105 0.115300 -0.088632 14 6 0 -0.098623 -0.534967 0.048318 15 1 0 1.784429 2.282601 -0.058514 16 1 0 4.170053 2.079850 1.130069 17 16 0 1.437142 -1.359412 0.113398 18 6 0 -4.629213 1.104899 -0.510969 19 6 0 -6.002418 0.741071 -0.416437 20 6 0 -6.185661 -0.523755 0.072257 21 16 0 -4.674399 -1.290118 0.445818 22 1 0 -4.285167 2.056939 -0.901049 23 1 0 -6.818855 1.391240 -0.711566 24 1 0 -1.789903 -1.977296 0.003040 25 1 0 7.166059 -0.700876 -0.380223 26 1 0 -7.114375 -1.053433 0.236059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2876813 0.1091412 0.1020464 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.8453642702 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 8.05D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000315 0.000023 -0.000009 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03079796 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000806735 0.000711210 -0.000271900 2 6 0.000434318 -0.000576042 0.000787177 3 16 0.000277854 -0.000654075 0.000038224 4 6 0.001051445 0.000257455 0.000202649 5 6 -0.000832460 0.000374027 -0.001017491 6 1 0.000065294 0.000179373 -0.000183405 7 6 -0.001020823 0.000053528 -0.000371560 8 6 0.000784355 -0.000077874 0.001223926 9 6 -0.000689215 -0.000748329 -0.000190981 10 16 0.000101340 0.000443842 -0.000219557 11 6 -0.000243382 0.000258538 -0.000011270 12 6 0.000334388 -0.000052349 -0.000261224 13 6 0.000543431 -0.000226925 -0.000038412 14 6 0.000739798 0.000460701 0.000093596 15 1 0.000031845 0.000029005 -0.000376355 16 1 0.000008211 -0.000145367 0.000390760 17 16 -0.000222749 -0.000255912 -0.000213001 18 6 -0.000409217 0.000247431 0.000004767 19 6 0.000046093 -0.000456839 -0.000103265 20 6 0.000074487 0.000510096 -0.000177936 21 16 -0.000362109 -0.000218520 0.000226356 22 1 0.000033543 0.000052580 0.000140786 23 1 0.000051065 -0.000007394 0.000021636 24 1 0.000058672 -0.000074554 0.000205177 25 1 -0.000072384 -0.000048741 0.000026364 26 1 0.000022934 -0.000034866 0.000074941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223926 RMS 0.000418059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034118 RMS 0.000230835 Search for a local minimum. Step number 36 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 31 30 33 32 35 36 DE= -4.69D-05 DEPred=-1.03D-04 R= 4.55D-01 Trust test= 4.55D-01 RLast= 3.70D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 1 ITU= 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00108 0.00356 0.01030 0.01529 Eigenvalues --- 0.01619 0.01697 0.01739 0.01790 0.01866 Eigenvalues --- 0.01877 0.01976 0.02002 0.02061 0.02099 Eigenvalues --- 0.02116 0.02184 0.02244 0.02301 0.03113 Eigenvalues --- 0.03520 0.03699 0.04638 0.12115 0.13427 Eigenvalues --- 0.15689 0.15969 0.15991 0.15998 0.16014 Eigenvalues --- 0.16017 0.17774 0.20380 0.21860 0.22369 Eigenvalues --- 0.23027 0.23549 0.23900 0.24086 0.24654 Eigenvalues --- 0.24822 0.25023 0.25288 0.26592 0.28318 Eigenvalues --- 0.28730 0.28804 0.30258 0.30476 0.31097 Eigenvalues --- 0.31154 0.35374 0.35411 0.35447 0.35456 Eigenvalues --- 0.35496 0.35539 0.35809 0.35816 0.37726 Eigenvalues --- 0.38544 0.40345 0.40657 0.40986 0.41653 Eigenvalues --- 0.42165 0.42693 0.46739 0.46854 0.47645 Eigenvalues --- 0.49720 0.50463 Eigenvalue 1 is 2.57D-05 Eigenvector: D18 D20 D17 D46 D45 1 0.41339 0.31805 0.31146 0.28698 0.28508 D44 D43 D19 D22 D16 1 0.26881 0.26691 0.21612 0.19888 0.14648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 RFO step: Lambda=-1.89571148D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63305 0.36695 Iteration 1 RMS(Cart)= 0.06477912 RMS(Int)= 0.00175367 Iteration 2 RMS(Cart)= 0.00237604 RMS(Int)= 0.00007418 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00007416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58652 -0.00019 -0.00004 0.00064 0.00060 2.58712 R2 3.27761 -0.00019 -0.00014 -0.00275 -0.00289 3.27472 R3 2.04404 -0.00005 -0.00004 -0.00063 -0.00067 2.04337 R4 2.68886 -0.00003 -0.00008 -0.00408 -0.00415 2.68471 R5 2.04958 0.00009 0.00005 0.00052 0.00057 2.05015 R6 3.31853 0.00014 0.00068 0.00105 0.00173 3.32026 R7 2.60736 -0.00054 0.00016 -0.00639 -0.00623 2.60113 R8 2.73963 0.00012 -0.00070 0.00330 0.00259 2.74222 R9 2.04922 0.00008 0.00004 0.00056 0.00060 2.04982 R10 2.60742 -0.00058 0.00037 -0.00909 -0.00869 2.59874 R11 3.35057 -0.00001 0.00076 -0.00181 -0.00104 3.34953 R12 2.67765 -0.00001 -0.00036 -0.00228 -0.00263 2.67502 R13 2.04757 0.00005 0.00006 -0.00002 0.00005 2.04761 R14 3.29807 0.00006 -0.00014 0.00195 0.00185 3.29992 R15 2.63366 -0.00047 -0.00036 -0.00109 -0.00140 2.63226 R16 3.35117 0.00011 0.00105 -0.00175 -0.00076 3.35040 R17 2.60550 0.00036 0.00040 0.00125 0.00158 2.60708 R18 2.73651 -0.00001 -0.00077 0.00166 0.00088 2.73740 R19 2.67872 -0.00016 -0.00042 -0.00068 -0.00108 2.67764 R20 2.04841 0.00004 0.00007 -0.00024 -0.00017 2.04824 R21 2.60543 0.00030 0.00033 0.00129 0.00163 2.60705 R22 3.31862 0.00035 0.00111 -0.00088 0.00024 3.31886 R23 3.29622 -0.00012 -0.00002 -0.00262 -0.00267 3.29355 R24 2.69046 -0.00016 -0.00031 -0.00030 -0.00061 2.68985 R25 2.05008 0.00001 0.00007 -0.00031 -0.00024 2.04984 R26 2.58567 -0.00040 -0.00028 -0.00177 -0.00206 2.58362 R27 2.04963 -0.00005 -0.00004 -0.00012 -0.00016 2.04946 R28 3.27897 0.00002 0.00017 0.00022 0.00039 3.27936 R29 2.04397 0.00001 0.00000 -0.00021 -0.00021 2.04375 A1 1.94634 0.00056 0.00113 0.00145 0.00246 1.94879 A2 2.24240 -0.00022 -0.00053 0.00206 0.00146 2.24386 A3 2.09444 -0.00034 -0.00060 -0.00342 -0.00409 2.09035 A4 1.97209 -0.00031 -0.00067 0.00204 0.00121 1.97329 A5 2.15276 0.00016 0.00096 -0.00378 -0.00296 2.14980 A6 2.15798 0.00015 -0.00024 0.00249 0.00211 2.16008 A7 1.60365 -0.00059 -0.00084 -0.00491 -0.00582 1.59783 A8 1.92100 0.00049 0.00037 0.00645 0.00677 1.92777 A9 2.12803 0.00042 0.00033 0.00726 0.00757 2.13560 A10 2.23397 -0.00090 -0.00075 -0.01339 -0.01416 2.21981 A11 1.98148 -0.00014 0.00005 -0.00446 -0.00442 1.97706 A12 2.16280 0.00004 -0.00097 0.00609 0.00513 2.16794 A13 2.13873 0.00010 0.00085 -0.00159 -0.00073 2.13801 A14 2.22414 -0.00103 -0.00114 -0.01389 -0.01509 2.20905 A15 2.11054 0.00065 0.00081 0.00906 0.00980 2.12034 A16 1.94831 0.00039 0.00028 0.00519 0.00547 1.95379 A17 1.95573 -0.00011 -0.00015 -0.00266 -0.00280 1.95293 A18 2.14369 0.00003 0.00083 -0.00383 -0.00306 2.14063 A19 2.18365 0.00008 -0.00084 0.00686 0.00597 2.18962 A20 2.35474 -0.00026 -0.00070 -0.00080 -0.00155 2.35320 A21 1.99858 -0.00021 -0.00019 0.00055 0.00029 1.99887 A22 1.92970 0.00048 0.00086 0.00073 0.00139 1.93109 A23 1.59132 -0.00029 -0.00036 -0.00170 -0.00240 1.58892 A24 1.94921 -0.00004 -0.00054 0.00138 0.00049 1.94970 A25 2.09068 -0.00003 0.00055 -0.00287 -0.00216 2.08852 A26 2.24328 0.00007 -0.00001 0.00144 0.00160 2.24487 A27 1.95571 0.00009 0.00069 -0.00102 -0.00065 1.95505 A28 2.14710 0.00004 0.00079 -0.00066 0.00021 2.14731 A29 2.17999 -0.00012 -0.00137 0.00099 -0.00029 2.17970 A30 2.25193 -0.00018 -0.00049 0.00120 0.00072 2.25265 A31 2.10864 0.00039 0.00122 -0.00110 0.00013 2.10877 A32 1.92260 -0.00021 -0.00073 -0.00010 -0.00085 1.92175 A33 1.99866 -0.00023 -0.00060 -0.00023 -0.00095 1.99771 A34 1.92994 0.00043 0.00083 0.00062 0.00147 1.93140 A35 2.35454 -0.00020 -0.00022 -0.00044 -0.00057 2.35397 A36 1.59195 -0.00049 -0.00076 -0.00350 -0.00429 1.58767 A37 1.98159 0.00004 0.00059 -0.00032 0.00025 1.98184 A38 2.14329 -0.00005 0.00076 -0.00195 -0.00117 2.14212 A39 2.15798 0.00001 -0.00127 0.00218 0.00094 2.15891 A40 1.97046 0.00011 -0.00002 0.00020 0.00012 1.97058 A41 2.15889 -0.00008 -0.00022 0.00057 0.00034 2.15923 A42 2.15376 -0.00003 0.00026 -0.00064 -0.00039 2.15337 A43 1.94822 0.00012 0.00013 0.00055 0.00064 1.94886 A44 2.24179 0.00000 0.00074 -0.00178 -0.00103 2.24075 A45 2.09318 -0.00012 -0.00086 0.00123 0.00038 2.09356 A46 1.60180 -0.00005 0.00006 -0.00015 -0.00011 1.60168 D1 0.02131 -0.00028 -0.00221 -0.02638 -0.02866 -0.00736 D2 3.13494 -0.00004 -0.00017 0.00248 0.00221 3.13715 D3 -3.12469 -0.00007 -0.00086 -0.00270 -0.00356 -3.12825 D4 -0.01106 0.00017 0.00118 0.02616 0.02731 0.01626 D5 -0.01783 0.00022 0.00179 0.02311 0.02486 0.00703 D6 3.12775 0.00003 0.00057 0.00169 0.00223 3.12998 D7 -0.01420 0.00022 0.00157 0.01627 0.01783 0.00363 D8 3.10789 -0.00003 -0.00170 0.01889 0.01722 3.12511 D9 -3.12773 -0.00002 -0.00050 -0.01258 -0.01316 -3.14090 D10 -0.00565 -0.00027 -0.00377 -0.00996 -0.01377 -0.01942 D11 0.00970 -0.00010 -0.00090 -0.01372 -0.01463 -0.00493 D12 3.13240 -0.00013 -0.00280 0.00354 0.00091 3.13331 D13 0.00047 -0.00004 -0.00018 0.00143 0.00126 0.00173 D14 -3.12192 0.00020 0.00307 -0.00125 0.00178 -3.12014 D15 -3.12078 -0.00003 0.00185 -0.01747 -0.01553 -3.13631 D16 0.04002 0.00021 0.00510 -0.02014 -0.01501 0.02500 D17 -2.60216 -0.00010 -0.01453 -0.03750 -0.05201 -2.65417 D18 0.56236 -0.00004 -0.01146 -0.05932 -0.07077 0.49159 D19 0.51692 -0.00012 -0.01678 -0.01664 -0.03343 0.48349 D20 -2.60175 -0.00006 -0.01371 -0.03846 -0.05219 -2.65394 D21 -3.11450 -0.00011 -0.00108 -0.01118 -0.01217 -3.12667 D22 0.04261 0.00021 0.00554 -0.03613 -0.03047 0.01213 D23 0.00594 -0.00016 -0.00390 0.00903 0.00515 0.01109 D24 -3.12014 0.00016 0.00272 -0.01592 -0.01315 -3.13329 D25 3.12817 -0.00001 -0.00008 0.00630 0.00642 3.13459 D26 0.00616 0.00006 0.00256 -0.01209 -0.00956 -0.00340 D27 -3.13933 0.00019 0.00537 -0.03220 -0.02682 3.11704 D28 -0.01936 0.00020 0.00362 0.00007 0.00371 -0.01565 D29 -0.01367 -0.00014 -0.00139 -0.00668 -0.00800 -0.02167 D30 3.10629 -0.00013 -0.00314 0.02559 0.02253 3.12882 D31 3.10370 0.00013 0.00275 -0.00801 -0.00526 3.09845 D32 -0.01687 0.00013 0.00446 -0.03936 -0.03493 -0.05180 D33 -3.10808 -0.00013 -0.00287 -0.00468 -0.00759 -3.11566 D34 0.02369 -0.00014 -0.00161 -0.00919 -0.01084 0.01285 D35 0.01716 -0.00013 -0.00422 0.01970 0.01551 0.03267 D36 -3.13426 -0.00014 -0.00295 0.01519 0.01226 -3.12200 D37 0.01313 -0.00011 -0.00380 0.05110 0.04727 0.06040 D38 -3.13480 -0.00010 -0.00302 0.04293 0.03989 -3.09491 D39 -0.00584 0.00005 0.00211 -0.04886 -0.04678 -0.05261 D40 -3.11868 -0.00003 -0.00334 -0.02356 -0.02691 3.13759 D41 -3.14040 0.00004 0.00124 -0.03978 -0.03855 3.10423 D42 0.02994 -0.00004 -0.00420 -0.01449 -0.01869 0.01125 D43 0.35839 -0.00003 -0.06517 -0.01643 -0.08160 0.27679 D44 -2.77769 0.00002 -0.06647 -0.01600 -0.08247 -2.86016 D45 -2.79073 -0.00002 -0.06425 -0.02613 -0.09038 -2.88111 D46 0.35637 0.00004 -0.06554 -0.02571 -0.09125 0.26512 D47 -0.00736 0.00005 0.00137 0.01930 0.02064 0.01328 D48 -3.13596 0.00006 -0.00031 0.02525 0.02491 -3.11105 D49 3.10484 0.00014 0.00695 -0.00660 0.00034 3.10519 D50 -0.02376 0.00015 0.00528 -0.00065 0.00462 -0.01914 D51 3.14029 -0.00006 -0.00023 -0.00507 -0.00529 3.13499 D52 0.02514 -0.00006 -0.00455 -0.00123 -0.00578 0.01936 D53 -0.00635 -0.00011 0.00096 -0.00546 -0.00450 -0.01085 D54 -3.12150 -0.00010 -0.00337 -0.00163 -0.00498 -3.12648 D55 -3.13511 0.00003 -0.00075 -0.00348 -0.00422 -3.13933 D56 0.01104 0.00007 -0.00182 -0.00313 -0.00494 0.00610 D57 -0.01665 0.00004 -0.00053 0.01188 0.01136 -0.00529 D58 3.11231 0.00003 0.00110 0.00609 0.00719 3.11950 D59 -0.00363 0.00010 0.00075 0.01424 0.01500 0.01137 D60 -3.13267 0.00001 -0.00153 0.00287 0.00133 -3.13134 D61 3.11127 0.00009 0.00514 0.01030 0.01545 3.12672 D62 -0.01777 0.00001 0.00285 -0.00108 0.00178 -0.01599 D63 0.01206 -0.00004 -0.00214 -0.01630 -0.01843 -0.00638 D64 -3.12935 -0.00008 -0.00239 -0.01062 -0.01301 3.14083 D65 3.14114 0.00005 0.00014 -0.00495 -0.00481 3.13633 D66 -0.00026 0.00001 -0.00011 0.00073 0.00061 0.00035 D67 -0.01326 -0.00002 0.00227 0.01119 0.01346 0.00020 D68 3.12816 0.00002 0.00250 0.00606 0.00856 3.13672 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.298032 0.001800 NO RMS Displacement 0.065139 0.001200 NO Predicted change in Energy=-4.325554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.164997 -0.780986 -0.391046 2 6 0 5.993787 0.415588 0.251747 3 16 0 4.647320 -1.531443 -0.760420 4 6 0 3.758376 -0.196561 -0.042830 5 6 0 4.627378 0.751116 0.448482 6 1 0 6.820394 1.040506 0.572989 7 6 0 2.308152 -0.157916 -0.009484 8 6 0 1.518772 0.967980 0.010242 9 6 0 0.141243 0.646036 0.061003 10 16 0 -1.337408 1.571891 0.136826 11 6 0 -2.307092 0.088900 0.074941 12 6 0 -1.513961 -1.039929 0.078003 13 6 0 -3.752628 0.178199 0.046672 14 6 0 -0.133840 -0.719462 0.060593 15 1 0 1.929684 1.970412 -0.008833 16 1 0 4.286275 1.649980 0.950781 17 16 0 1.342802 -1.644237 0.016856 18 6 0 -4.551134 1.267929 -0.232887 19 6 0 -5.944317 0.982038 -0.174653 20 6 0 -6.207418 -0.316715 0.161840 21 16 0 -4.748038 -1.223503 0.405634 22 1 0 -4.146631 2.239413 -0.495998 23 1 0 -6.718149 1.715151 -0.374489 24 1 0 -1.917327 -2.045511 0.048008 25 1 0 7.088140 -1.277884 -0.655839 26 1 0 -7.168496 -0.799073 0.277244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369045 0.000000 3 S 1.732907 2.574565 0.000000 4 C 2.500926 2.336357 1.757005 0.000000 5 C 2.327319 1.420689 2.583005 1.376460 0.000000 6 H 2.162577 1.084895 3.621484 3.359393 2.215529 7 C 3.925438 3.739125 2.814638 1.451122 2.532762 8 C 4.980695 4.515443 4.077849 2.524837 3.146827 9 C 6.206960 5.860185 5.071576 3.715428 4.504064 10 S 7.880404 7.422713 6.800934 5.396917 6.029053 11 C 8.529369 8.309187 7.189380 6.073324 6.976026 12 C 7.697626 7.649509 6.237461 5.340731 6.407896 13 C 9.973511 9.751463 8.610076 7.520881 8.409173 14 C 6.315308 6.234797 4.918625 3.928545 4.998225 15 H 5.064993 4.359165 4.495934 2.835673 2.995560 16 H 3.352565 2.219903 3.630428 2.162325 1.084717 17 S 4.915806 5.092123 3.396575 2.816793 4.088087 18 C 10.911395 10.590407 9.629452 8.439717 9.218267 19 C 12.238895 11.959139 10.901536 9.774902 10.592561 20 C 12.393461 12.223492 10.961362 9.968620 10.891062 21 S 10.951020 10.867249 9.472447 8.579907 9.581199 22 H 10.745394 10.330224 9.571982 8.284230 8.949319 23 H 13.122744 12.793528 11.826377 10.654680 11.416113 24 H 8.192421 8.287596 6.634186 5.969965 7.128441 25 H 1.081303 2.211147 2.456182 3.554204 3.375161 26 H 13.350243 13.218236 11.883881 10.948151 11.898532 6 7 8 9 10 6 H 0.000000 7 C 4.704872 0.000000 8 C 5.331899 1.375192 0.000000 9 C 6.710350 2.312315 1.415560 0.000000 10 S 8.186718 4.037790 2.922071 1.746243 0.000000 11 C 9.190463 4.622610 3.926093 2.510964 1.772958 12 C 8.604341 3.923537 3.637823 2.362724 2.618441 13 C 10.621176 6.070353 5.330360 3.921901 2.789945 14 C 7.191760 2.506705 2.362440 1.392930 2.589341 15 H 5.012214 2.161717 1.083551 2.226516 3.294530 16 H 2.633618 2.846676 3.001468 4.356707 5.682819 17 S 6.125450 1.772496 2.618146 2.586705 4.188245 18 C 11.402316 7.009476 6.082174 4.742523 3.249172 19 C 12.786721 8.332467 7.465392 6.099382 4.654949 20 C 13.104769 8.518773 7.833737 6.422036 5.223452 21 S 11.789078 7.148259 6.650702 5.245856 4.418017 22 H 11.084031 6.902760 5.828345 4.608141 2.955974 23 H 13.588414 9.225818 8.279683 6.955855 5.406878 24 H 9.281535 4.628282 4.570485 3.388555 3.664668 25 H 2.637544 4.951807 6.041973 7.243943 8.929692 26 H 14.112426 9.502640 8.869182 7.454353 6.296251 11 12 13 14 15 11 C 0.000000 12 C 1.379609 0.000000 13 C 1.448568 2.548814 0.000000 14 C 2.318767 1.416946 3.728487 0.000000 15 H 4.636527 4.574755 5.958505 3.390925 0.000000 16 H 6.832024 6.452913 8.222379 5.093536 2.564578 17 S 4.040899 2.920620 5.411615 1.742870 3.662073 18 C 2.553545 3.827177 1.379592 4.852663 6.522629 19 C 3.753584 4.876499 2.344918 6.059049 7.937522 20 C 3.922323 4.749590 2.506830 6.087758 8.454141 21 S 2.791052 3.255809 1.756264 4.654453 7.413828 22 H 2.886967 4.244351 2.167563 5.016694 6.101745 23 H 4.722722 5.905827 3.366587 7.033474 8.659323 24 H 2.169874 1.083882 2.883265 2.222474 5.561508 25 H 9.522212 8.636625 10.960655 7.278881 6.130230 26 H 4.945975 5.663169 3.560390 7.038442 9.514661 16 17 18 19 20 16 H 0.000000 17 S 4.515319 0.000000 18 C 8.924508 6.578873 0.000000 19 C 10.313959 7.748296 1.423405 0.000000 20 C 10.705508 7.667409 2.325980 1.367190 0.000000 21 S 9.495941 6.117720 2.579479 2.575311 1.735365 22 H 8.576392 6.743859 1.084727 2.217190 3.348639 23 H 11.084130 8.741714 2.217208 1.084530 2.162631 24 H 7.277110 3.284880 4.242019 5.043042 4.626723 25 H 4.359365 5.796175 11.921945 13.235699 13.355310 26 H 11.733000 8.557120 3.373916 2.207981 1.081507 21 22 23 24 25 21 S 0.000000 22 H 3.628556 0.000000 23 H 3.622929 2.627227 0.000000 24 H 2.969261 4.860690 6.113016 0.000000 25 H 11.883803 11.773572 14.129792 9.065489 0.000000 26 H 2.460741 4.354534 2.636074 5.401938 14.295160 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.204011 -0.230183 -0.177516 2 6 0 5.939411 0.989705 0.384753 3 16 0 4.747727 -1.096162 -0.541224 4 6 0 3.756250 0.220549 0.067310 5 6 0 4.549447 1.249253 0.522558 6 1 0 6.715511 1.683951 0.689203 7 6 0 2.306065 0.169194 0.058235 8 6 0 1.448668 1.241966 -0.013760 9 6 0 0.092648 0.837058 0.018940 10 16 0 -1.441824 1.670275 -0.003647 11 6 0 -2.315993 0.127811 0.000017 12 6 0 -1.455388 -0.946271 0.095033 13 6 0 -3.762685 0.123500 -0.073547 14 6 0 -0.097738 -0.540660 0.095770 15 1 0 1.797511 2.265438 -0.083738 16 1 0 4.138087 2.153342 0.958469 17 16 0 1.433658 -1.370995 0.150247 18 6 0 -4.617572 1.141627 -0.442141 19 6 0 -5.991661 0.772093 -0.404655 20 6 0 -6.184770 -0.518071 0.004483 21 16 0 -4.680722 -1.314251 0.344234 22 1 0 -4.265562 2.119155 -0.753845 23 1 0 -6.802489 1.441337 -0.670879 24 1 0 -1.794970 -1.975360 0.116457 25 1 0 7.163833 -0.682663 -0.385407 26 1 0 -7.117491 -1.052503 0.123111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832508 0.1095220 0.1019925 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1604.5870475746 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.87D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001566 0.000148 0.000094 Ang= 0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03038869 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325010 -0.000330485 0.001848455 2 6 0.002987289 0.000721386 -0.001936909 3 16 -0.000955030 0.001536139 -0.000428381 4 6 -0.003475632 -0.002847800 0.000763763 5 6 0.000449968 0.000813111 0.000140471 6 1 -0.000114171 -0.000042115 0.000102842 7 6 0.003712977 -0.002833964 -0.002266469 8 6 -0.001378953 0.002163347 0.002634448 9 6 -0.001659661 0.000579243 0.001995720 10 16 0.000714721 -0.000114268 -0.003214945 11 6 -0.001373892 0.000108784 0.002620914 12 6 -0.000379215 0.000534531 -0.002866470 13 6 0.000794234 -0.000252984 0.001051087 14 6 -0.000496007 0.000489052 -0.000023599 15 1 -0.000666779 0.000158651 -0.001062506 16 1 0.000582892 -0.000433590 0.000474367 17 16 0.000699910 0.000180073 0.000339540 18 6 0.000462178 -0.000442876 -0.000933014 19 6 0.000157373 0.000664076 0.001184474 20 6 -0.000225748 -0.000440639 -0.000833020 21 16 -0.000582893 -0.000135345 0.000798338 22 1 -0.000127476 0.000121656 -0.000108891 23 1 0.000056483 0.000101255 0.000104275 24 1 0.000116751 -0.000167386 -0.000269255 25 1 0.000362244 0.000142444 0.000103304 26 1 0.000013428 -0.000272295 -0.000218538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003712977 RMS 0.001284085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004254615 RMS 0.000771866 Search for a local minimum. Step number 37 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 13 14 15 16 17 18 25 26 27 28 29 12 31 30 33 32 35 36 37 DE= 4.09D-04 DEPred=-4.33D-05 R=-9.46D+00 Trust test=-9.46D+00 RLast= 2.49D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 ITU= 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00136 0.00858 0.01495 0.01616 Eigenvalues --- 0.01682 0.01734 0.01748 0.01814 0.01874 Eigenvalues --- 0.01971 0.01992 0.02045 0.02060 0.02115 Eigenvalues --- 0.02174 0.02212 0.02245 0.02930 0.03391 Eigenvalues --- 0.03662 0.03808 0.04761 0.12385 0.13929 Eigenvalues --- 0.15661 0.15961 0.15996 0.15998 0.16013 Eigenvalues --- 0.16026 0.17614 0.21160 0.21990 0.22780 Eigenvalues --- 0.23142 0.23681 0.23880 0.24381 0.24593 Eigenvalues --- 0.24988 0.25042 0.25433 0.26610 0.28620 Eigenvalues --- 0.28773 0.29328 0.30311 0.30510 0.31120 Eigenvalues --- 0.31160 0.35383 0.35414 0.35448 0.35460 Eigenvalues --- 0.35500 0.35545 0.35810 0.35829 0.37852 Eigenvalues --- 0.38392 0.40024 0.40596 0.41098 0.41706 Eigenvalues --- 0.42388 0.45261 0.46753 0.46893 0.47625 Eigenvalues --- 0.49836 0.50415 Eigenvalue 1 is 3.19D-06 Eigenvector: D44 D43 D46 D45 D20 1 0.48748 0.47918 0.47372 0.46541 0.13567 D18 D19 D17 D49 D37 1 0.13312 0.13014 0.12760 -0.05135 0.03745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 RFO step: Lambda=-2.30432630D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.07101 0.69079 0.23820 Iteration 1 RMS(Cart)= 0.08263723 RMS(Int)= 0.00317285 Iteration 2 RMS(Cart)= 0.00440772 RMS(Int)= 0.00003710 Iteration 3 RMS(Cart)= 0.00001310 RMS(Int)= 0.00003663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58712 -0.00079 -0.00059 -0.00045 -0.00105 2.58607 R2 3.27472 0.00114 0.00260 -0.00061 0.00198 3.27670 R3 2.04337 0.00022 0.00060 0.00001 0.00061 2.04397 R4 2.68471 0.00206 0.00381 0.00088 0.00469 2.68940 R5 2.05015 -0.00008 -0.00050 0.00016 -0.00034 2.04982 R6 3.32026 -0.00086 -0.00116 0.00085 -0.00030 3.31996 R7 2.60113 0.00293 0.00589 -0.00159 0.00431 2.60544 R8 2.74222 0.00015 -0.00287 -0.00096 -0.00382 2.73840 R9 2.04982 -0.00032 -0.00053 0.00016 -0.00037 2.04945 R10 2.59874 0.00425 0.00831 -0.00127 0.00707 2.60580 R11 3.34953 -0.00028 0.00146 0.00027 0.00172 3.35125 R12 2.67502 0.00134 0.00221 0.00040 0.00263 2.67765 R13 2.04761 -0.00009 0.00000 0.00012 0.00012 2.04773 R14 3.29992 -0.00032 -0.00181 -0.00020 -0.00201 3.29791 R15 2.63226 -0.00016 0.00106 -0.00127 -0.00020 2.63206 R16 3.35040 0.00049 0.00139 0.00165 0.00304 3.35345 R17 2.60708 -0.00017 -0.00121 0.00111 -0.00011 2.60697 R18 2.73740 -0.00061 -0.00132 -0.00123 -0.00255 2.73485 R19 2.67764 0.00042 0.00074 -0.00049 0.00024 2.67788 R20 2.04824 0.00012 0.00020 0.00014 0.00034 2.04858 R21 2.60705 -0.00020 -0.00130 0.00123 -0.00007 2.60698 R22 3.31886 0.00062 0.00050 0.00238 0.00287 3.32173 R23 3.29355 0.00108 0.00247 -0.00023 0.00221 3.29575 R24 2.68985 0.00002 0.00037 -0.00046 -0.00009 2.68975 R25 2.04984 0.00009 0.00027 0.00005 0.00031 2.05015 R26 2.58362 0.00043 0.00173 -0.00120 0.00053 2.58414 R27 2.04946 0.00001 0.00012 -0.00014 -0.00002 2.04945 R28 3.27936 -0.00004 -0.00025 0.00023 -0.00003 3.27934 R29 2.04375 0.00009 0.00020 0.00001 0.00021 2.04396 A1 1.94879 -0.00003 -0.00155 0.00304 0.00156 1.95035 A2 2.24386 -0.00032 -0.00170 -0.00199 -0.00364 2.24022 A3 2.09035 0.00037 0.00341 -0.00121 0.00224 2.09259 A4 1.97329 -0.00065 -0.00156 -0.00189 -0.00337 1.96993 A5 2.14980 0.00042 0.00337 0.00180 0.00521 2.15501 A6 2.16008 0.00024 -0.00211 0.00008 -0.00199 2.15809 A7 1.59783 0.00152 0.00486 -0.00282 0.00209 1.59992 A8 1.92777 -0.00180 -0.00604 0.00239 -0.00364 1.92413 A9 2.13560 -0.00033 -0.00682 -0.00020 -0.00709 2.12851 A10 2.21981 0.00213 0.01267 -0.00221 0.01039 2.23020 A11 1.97706 0.00098 0.00413 -0.00079 0.00336 1.98042 A12 2.16794 -0.00100 -0.00540 0.00071 -0.00474 2.16319 A13 2.13801 0.00002 0.00123 -0.00017 0.00100 2.13900 A14 2.20905 0.00213 0.01328 -0.00292 0.01027 2.21932 A15 2.12034 -0.00064 -0.00858 0.00070 -0.00797 2.11238 A16 1.95379 -0.00149 -0.00491 0.00219 -0.00270 1.95109 A17 1.95293 0.00040 0.00251 -0.00111 0.00135 1.95428 A18 2.14063 0.00046 0.00338 0.00001 0.00319 2.14382 A19 2.18962 -0.00086 -0.00609 0.00115 -0.00514 2.18448 A20 2.35320 0.00037 0.00098 -0.00112 -0.00023 2.35297 A21 1.99887 -0.00025 -0.00039 -0.00085 -0.00121 1.99767 A22 1.93109 -0.00012 -0.00073 0.00199 0.00127 1.93235 A23 1.58892 0.00042 0.00200 -0.00079 0.00130 1.59021 A24 1.94970 -0.00050 -0.00080 -0.00126 -0.00202 1.94768 A25 2.08852 0.00049 0.00236 0.00109 0.00344 2.09196 A26 2.24487 0.00002 -0.00149 0.00014 -0.00136 2.24351 A27 1.95505 0.00033 0.00106 0.00147 0.00262 1.95767 A28 2.14731 0.00002 0.00031 0.00110 0.00145 2.14876 A29 2.17970 -0.00029 -0.00062 -0.00289 -0.00347 2.17623 A30 2.25265 -0.00061 -0.00098 -0.00092 -0.00191 2.25075 A31 2.10877 0.00069 0.00067 0.00276 0.00343 2.11220 A32 1.92175 -0.00008 0.00031 -0.00184 -0.00153 1.92022 A33 1.99771 0.00002 0.00049 -0.00158 -0.00106 1.99665 A34 1.93140 0.00018 -0.00082 0.00219 0.00137 1.93278 A35 2.35397 -0.00020 0.00038 -0.00072 -0.00038 2.35359 A36 1.58767 0.00115 0.00349 -0.00234 0.00117 1.58884 A37 1.98184 0.00008 0.00015 0.00111 0.00127 1.98311 A38 2.14212 0.00014 0.00158 0.00097 0.00255 2.14467 A39 2.15891 -0.00022 -0.00169 -0.00225 -0.00395 2.15496 A40 1.97058 0.00009 -0.00012 0.00011 0.00001 1.97059 A41 2.15923 -0.00014 -0.00046 -0.00038 -0.00084 2.15840 A42 2.15337 0.00005 0.00053 0.00026 0.00080 2.15417 A43 1.94886 -0.00013 -0.00051 0.00028 -0.00022 1.94864 A44 2.24075 0.00026 0.00144 0.00114 0.00257 2.24333 A45 2.09356 -0.00013 -0.00091 -0.00143 -0.00234 2.09122 A46 1.60168 0.00004 0.00015 0.00029 0.00044 1.60212 D1 -0.00736 0.00087 0.02519 -0.00946 0.01576 0.00840 D2 3.13715 0.00026 -0.00216 -0.00334 -0.00546 3.13169 D3 -3.12825 0.00025 0.00275 -0.00032 0.00243 -3.12582 D4 0.01626 -0.00037 -0.02461 0.00581 -0.01879 -0.00253 D5 0.00703 -0.00074 -0.02193 0.00890 -0.01301 -0.00598 D6 3.12998 -0.00018 -0.00171 0.00065 -0.00104 3.12894 D7 0.00363 -0.00055 -0.01554 0.00485 -0.01067 -0.00704 D8 3.12511 -0.00062 -0.01710 -0.00907 -0.02613 3.09898 D9 -3.14090 0.00007 0.01191 -0.00131 0.01061 -3.13028 D10 -0.01942 0.00000 0.01035 -0.01523 -0.00485 -0.02427 D11 -0.00493 0.00043 0.01301 -0.00610 0.00691 0.00198 D12 3.13331 0.00013 -0.00266 -0.01329 -0.01593 3.11738 D13 0.00173 -0.00002 -0.00129 0.00194 0.00064 0.00237 D14 -3.12014 0.00006 0.00034 0.01557 0.01594 -3.10420 D15 -3.13631 0.00031 0.01563 0.00956 0.02521 -3.11111 D16 0.02500 0.00039 0.01726 0.02320 0.04050 0.06550 D17 -2.65417 0.00021 0.03888 0.05381 0.09269 -2.56148 D18 0.49159 0.00037 0.05830 0.06322 0.12150 0.61309 D19 0.48349 -0.00016 0.02016 0.04535 0.06554 0.54902 D20 -2.65394 0.00001 0.03958 0.05476 0.09435 -2.55959 D21 -3.12667 -0.00014 0.01061 0.00700 0.01762 -3.10905 D22 0.01213 0.00068 0.03191 0.02389 0.05583 0.06796 D23 0.01109 -0.00029 -0.00732 -0.00165 -0.00898 0.00211 D24 -3.13329 0.00053 0.01398 0.01523 0.02923 -3.10406 D25 3.13459 0.00010 -0.00601 -0.00932 -0.01531 3.11928 D26 -0.00340 0.00024 0.01054 -0.00116 0.00939 0.00599 D27 3.11704 0.00086 0.02840 0.00786 0.03624 -3.12990 D28 -0.01565 0.00020 -0.00109 0.00463 0.00354 -0.01211 D29 -0.02167 0.00001 0.00653 -0.00959 -0.00304 -0.02471 D30 3.12882 -0.00065 -0.02297 -0.01282 -0.03574 3.09308 D31 3.09845 0.00072 0.00667 -0.00437 0.00232 3.10076 D32 -0.05180 0.00137 0.03534 -0.00124 0.03413 -0.01766 D33 -3.11566 -0.00013 0.00519 0.00218 0.00738 -3.10828 D34 0.01285 -0.00002 0.00903 -0.00541 0.00362 0.01647 D35 0.03267 -0.00064 -0.01715 -0.00025 -0.01741 0.01526 D36 -3.12200 -0.00053 -0.01331 -0.00784 -0.02117 3.14001 D37 0.06040 -0.00183 -0.04638 0.00235 -0.04398 0.01641 D38 -3.09491 -0.00130 -0.03902 -0.00002 -0.03901 -3.13392 D39 -0.05261 0.00179 0.04483 -0.00299 0.04184 -0.01077 D40 3.13759 0.00076 0.02284 0.00387 0.02668 -3.11891 D41 3.10423 0.00120 0.03662 -0.00036 0.03629 3.14052 D42 0.01125 0.00017 0.01463 0.00650 0.02113 0.03238 D43 0.27679 -0.00016 0.03350 0.06017 0.09367 0.37047 D44 -2.86016 -0.00016 0.03346 0.06156 0.09502 -2.76513 D45 -2.88111 0.00048 0.04226 0.05734 0.09959 -2.78152 D46 0.26512 0.00048 0.04222 0.05872 0.10094 0.36606 D47 0.01328 -0.00074 -0.01828 0.00217 -0.01613 -0.00285 D48 -3.11105 -0.00090 -0.02334 0.01218 -0.01118 -3.12223 D49 3.10519 0.00032 0.00420 -0.00470 -0.00052 3.10467 D50 -0.01914 0.00016 -0.00086 0.00531 0.00443 -0.01471 D51 3.13499 0.00014 0.00477 -0.00307 0.00169 3.13669 D52 0.01936 -0.00006 0.00241 0.00422 0.00664 0.02600 D53 -0.01085 0.00014 0.00480 -0.00433 0.00047 -0.01037 D54 -3.12648 -0.00005 0.00244 0.00296 0.00542 -3.12106 D55 -3.13933 0.00020 0.00344 0.00153 0.00496 -3.13437 D56 0.00610 0.00020 0.00341 0.00267 0.00609 0.01218 D57 -0.00529 -0.00012 -0.01090 0.00365 -0.00724 -0.01253 D58 3.11950 0.00003 -0.00597 -0.00610 -0.01207 3.10743 D59 0.01137 -0.00053 -0.01344 0.00421 -0.00923 0.00214 D60 -3.13134 -0.00011 -0.00223 0.00259 0.00036 -3.13098 D61 3.12672 -0.00032 -0.01102 -0.00310 -0.01410 3.11262 D62 -0.01599 0.00009 0.00020 -0.00472 -0.00451 -0.02051 D63 -0.00638 0.00067 0.01574 -0.00203 0.01372 0.00734 D64 3.14083 0.00034 0.01054 -0.00169 0.00884 -3.13352 D65 3.13633 0.00026 0.00456 -0.00041 0.00415 3.14048 D66 0.00035 -0.00007 -0.00064 -0.00008 -0.00072 -0.00037 D67 0.00020 -0.00050 -0.01103 -0.00036 -0.01140 -0.01120 D68 3.13672 -0.00020 -0.00633 -0.00066 -0.00699 3.12973 Item Value Threshold Converged? Maximum Force 0.004255 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.374339 0.001800 NO RMS Displacement 0.083505 0.001200 NO Predicted change in Energy=-4.417901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.166438 -0.755178 -0.435831 2 6 0 6.006389 0.380139 0.311298 3 16 0 4.642086 -1.448960 -0.884858 4 6 0 3.760227 -0.186987 -0.038537 5 6 0 4.639494 0.701994 0.542434 6 1 0 6.835005 0.961886 0.700626 7 6 0 2.312007 -0.137343 -0.029556 8 6 0 1.517395 0.989318 -0.003521 9 6 0 0.138794 0.664870 0.040655 10 16 0 -1.341711 1.588251 0.074164 11 6 0 -2.310211 0.101533 0.046531 12 6 0 -1.512480 -1.023920 0.034654 13 6 0 -3.755148 0.182689 0.050172 14 6 0 -0.132635 -0.701232 0.033424 15 1 0 1.920905 1.994002 -0.048315 16 1 0 4.308402 1.541536 1.143879 17 16 0 1.346465 -1.624612 -0.002641 18 6 0 -4.565622 1.237115 -0.316560 19 6 0 -5.955760 0.958989 -0.189672 20 6 0 -6.205925 -0.302580 0.274905 21 16 0 -4.737401 -1.175749 0.578965 22 1 0 -4.175375 2.176354 -0.694090 23 1 0 -6.736313 1.668341 -0.442148 24 1 0 -1.910470 -2.031575 -0.003144 25 1 0 7.087294 -1.230753 -0.745283 26 1 0 -7.160969 -0.776211 0.457830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368489 0.000000 3 S 1.733957 2.576376 0.000000 4 C 2.504103 2.342917 1.756846 0.000000 5 C 2.326351 1.423172 2.581428 1.378740 0.000000 6 H 2.164908 1.084717 3.624200 3.364599 2.216492 7 C 3.924718 3.745988 2.807338 1.449099 2.539459 8 C 4.984351 4.541066 4.060252 2.532828 3.182471 9 C 6.210963 5.880730 5.060088 3.721117 4.528737 10 S 7.881881 7.450526 6.778658 5.403142 6.064614 11 C 8.533475 8.325476 7.183728 6.077886 6.993202 12 C 7.698010 7.653843 6.237375 5.339219 6.409634 13 C 9.977658 9.767025 8.605237 7.524985 8.425082 14 C 6.316757 6.239727 4.919380 3.927340 5.000135 15 H 5.072741 4.407386 4.467506 2.853053 3.067408 16 H 3.350026 2.219278 3.629075 2.164809 1.084523 17 S 4.916880 5.082566 3.416179 2.809681 4.068691 18 C 10.916069 10.625254 9.608322 8.451339 9.260582 19 C 12.245270 11.986620 10.890172 9.784504 10.623626 20 C 12.401022 12.231437 10.969894 9.971750 10.895130 21 S 10.959033 10.859165 9.496958 8.577217 9.563128 22 H 10.752380 10.387758 9.535561 8.305957 9.022452 23 H 13.128384 12.829794 11.805996 10.666889 11.459154 24 H 8.188580 8.282022 6.637232 5.963268 7.118432 25 H 1.081624 2.209003 2.458890 3.557852 3.374234 26 H 13.357352 13.218848 11.898215 10.948338 11.892988 6 7 8 9 10 6 H 0.000000 7 C 4.711579 0.000000 8 C 5.364098 1.378932 0.000000 9 C 6.735208 2.317613 1.416954 0.000000 10 S 8.224565 4.042040 2.922198 1.745180 0.000000 11 C 9.208856 4.629012 3.929534 2.512968 1.774567 12 C 8.606245 3.926429 3.637957 2.361938 2.618045 13 C 10.638683 6.076113 5.334158 3.923694 2.793002 14 C 7.194381 2.509624 2.362610 1.392824 2.589452 15 H 5.076864 2.167013 1.083612 2.224956 3.290030 16 H 2.629865 2.860276 3.067767 4.401282 5.750674 17 S 6.108079 1.773405 2.619513 2.588836 4.189830 18 C 11.449223 7.019493 6.096105 4.752536 3.266430 19 C 12.821713 8.341676 7.475535 6.105993 4.664229 20 C 13.109004 8.524973 7.835573 6.422328 5.222655 21 S 11.768809 7.151416 6.644493 5.239746 4.407407 22 H 11.164615 6.919605 5.856071 4.629956 2.994283 23 H 13.637657 9.235953 8.293200 6.964708 5.419846 24 H 9.270352 4.627972 4.569032 3.387065 3.665052 25 H 2.638554 4.950877 6.041747 7.245187 8.925604 26 H 14.105574 9.506996 8.868142 7.452335 6.292984 11 12 13 14 15 11 C 0.000000 12 C 1.379550 0.000000 13 C 1.447219 2.546705 0.000000 14 C 2.320871 1.417075 3.728833 0.000000 15 H 4.636030 4.571966 5.958870 3.389394 0.000000 16 H 6.861765 6.457137 8.250061 5.097640 2.706694 17 S 4.043918 2.921607 5.412539 1.744038 3.664210 18 C 2.551129 3.815403 1.379555 4.850881 6.536044 19 C 3.752473 4.870831 2.345818 6.059282 7.945634 20 C 3.923271 4.754627 2.508446 6.091149 8.451280 21 S 2.793956 3.274056 1.757783 4.661186 7.400936 22 H 2.886562 4.226563 2.169151 5.015329 6.133100 23 H 4.720602 5.896104 3.367030 7.032042 8.672289 24 H 2.170808 1.084063 2.882472 2.220776 5.557584 25 H 9.524445 8.637546 10.963080 7.281082 6.129958 26 H 4.946661 5.669733 3.561642 7.041536 9.508454 16 17 18 19 20 16 H 0.000000 17 S 4.484649 0.000000 18 C 8.998548 6.575773 0.000000 19 C 10.366810 7.748062 1.423355 0.000000 20 C 10.710134 7.672248 2.326174 1.367469 0.000000 21 S 9.461994 6.128064 2.579416 2.575327 1.735350 22 H 8.703769 6.739151 1.084893 2.214991 3.347716 23 H 11.158732 8.738879 2.216671 1.084521 2.163332 24 H 7.263412 3.282261 4.222842 5.034148 4.638714 25 H 4.356233 5.802049 11.919087 13.237256 13.364579 26 H 11.721310 8.562024 3.374757 2.209685 1.081618 21 22 23 24 25 21 S 0.000000 22 H 3.629482 0.000000 23 H 3.623144 2.622967 0.000000 24 H 3.010454 4.828444 6.096792 0.000000 25 H 11.898743 11.766849 14.127589 9.063765 0.000000 26 H 2.459265 4.354117 2.639342 5.418135 14.306191 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.207046 -0.224174 -0.175557 2 6 0 5.949662 0.930967 0.511585 3 16 0 4.746084 -1.030673 -0.646467 4 6 0 3.757238 0.210236 0.107747 5 6 0 4.557844 1.177069 0.678000 6 1 0 6.725791 1.579822 0.903019 7 6 0 2.309416 0.170020 0.062147 8 6 0 1.447668 1.245100 0.006955 9 6 0 0.090555 0.837775 0.016435 10 16 0 -1.443298 1.667822 -0.046568 11 6 0 -2.318244 0.123960 -0.039805 12 6 0 -1.454009 -0.949093 0.029575 13 6 0 -3.764491 0.115132 -0.092087 14 6 0 -0.097218 -0.541545 0.063094 15 1 0 1.791075 2.269971 -0.070028 16 1 0 4.153422 2.020203 1.227324 17 16 0 1.435332 -1.371791 0.123495 18 6 0 -4.622420 1.099799 -0.536568 19 6 0 -5.997059 0.741610 -0.447095 20 6 0 -6.188291 -0.511258 0.066446 21 16 0 -4.682550 -1.277029 0.463660 22 1 0 -4.275346 2.043852 -0.943137 23 1 0 -6.808703 1.389135 -0.760356 24 1 0 -1.788519 -1.980243 0.024448 25 1 0 7.166328 -0.654772 -0.429080 26 1 0 -7.119310 -1.034827 0.236670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2856910 0.1090618 0.1021640 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.6288212324 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 8.06D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003539 -0.000054 0.000010 Ang= -0.41 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03077934 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476558 -0.000210335 0.000388131 2 6 0.000014956 -0.000116988 -0.000171115 3 16 0.000173758 0.000730451 -0.000092203 4 6 0.000514068 -0.000181794 -0.000262658 5 6 -0.000194753 -0.000024485 -0.000037814 6 1 0.000076419 -0.000054072 -0.000219998 7 6 -0.000579113 -0.000226675 0.000475125 8 6 0.000337591 -0.000003531 0.000001682 9 6 -0.000265487 0.000045381 0.000126180 10 16 -0.000186563 -0.000233623 -0.000274743 11 6 0.000896846 -0.000455222 0.000472263 12 6 -0.000429051 -0.000179474 -0.000743147 13 6 -0.001059186 0.000364022 0.000025472 14 6 -0.000215482 0.000300840 -0.000069924 15 1 0.000106043 -0.000094022 0.000201205 16 1 -0.000100663 0.000074591 -0.000220951 17 16 -0.000115955 0.000465331 0.000088865 18 6 0.000105149 -0.000015923 -0.000455551 19 6 0.000067981 0.000130683 0.000292616 20 6 0.000099534 -0.000446719 -0.000075509 21 16 0.000277792 0.000143739 0.000120746 22 1 0.000299096 -0.000039638 0.000170035 23 1 -0.000008878 0.000037893 0.000025647 24 1 -0.000290240 0.000077283 0.000205271 25 1 0.000055073 -0.000117568 0.000081486 26 1 -0.000055493 0.000029855 -0.000051112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059186 RMS 0.000303440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014454 RMS 0.000221846 Search for a local minimum. Step number 38 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 31 30 33 32 35 36 37 38 DE= -3.91D-04 DEPred=-4.42D-04 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 8.4090D-02 9.4038D-01 Trust test= 8.84D-01 RLast= 3.13D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 1 ITU= -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00213 0.01124 0.01393 0.01584 Eigenvalues --- 0.01647 0.01689 0.01740 0.01810 0.01872 Eigenvalues --- 0.01972 0.01996 0.02013 0.02068 0.02114 Eigenvalues --- 0.02173 0.02197 0.02252 0.02762 0.03222 Eigenvalues --- 0.03690 0.04121 0.04588 0.10131 0.13807 Eigenvalues --- 0.15680 0.15933 0.15989 0.15999 0.16012 Eigenvalues --- 0.16018 0.16914 0.21645 0.22049 0.22737 Eigenvalues --- 0.23323 0.23722 0.23865 0.24163 0.24624 Eigenvalues --- 0.24855 0.25025 0.25464 0.26617 0.28430 Eigenvalues --- 0.28803 0.29370 0.30192 0.30481 0.31065 Eigenvalues --- 0.31145 0.33187 0.35384 0.35413 0.35452 Eigenvalues --- 0.35468 0.35502 0.35541 0.35811 0.35860 Eigenvalues --- 0.37979 0.38882 0.40584 0.41145 0.41534 Eigenvalues --- 0.42262 0.45486 0.46569 0.46762 0.47882 Eigenvalues --- 0.49604 0.50253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 RFO step: Lambda=-2.21430719D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.19370 0.02840 0.36658 0.41132 Iteration 1 RMS(Cart)= 0.06501923 RMS(Int)= 0.00214889 Iteration 2 RMS(Cart)= 0.00284353 RMS(Int)= 0.00001928 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00001905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58607 -0.00022 0.00033 -0.00247 -0.00213 2.58393 R2 3.27670 0.00002 0.00050 -0.00043 0.00007 3.27677 R3 2.04397 0.00007 -0.00001 0.00056 0.00055 2.04452 R4 2.68940 0.00046 -0.00064 0.00367 0.00303 2.69243 R5 2.04982 -0.00005 -0.00012 -0.00014 -0.00026 2.04956 R6 3.31996 -0.00007 -0.00033 -0.00680 -0.00714 3.31282 R7 2.60544 -0.00005 0.00155 -0.00255 -0.00101 2.60444 R8 2.73840 0.00101 0.00028 0.00620 0.00648 2.74488 R9 2.04945 -0.00003 -0.00013 -0.00040 -0.00053 2.04892 R10 2.60580 -0.00004 0.00148 -0.00210 -0.00063 2.60518 R11 3.35125 -0.00006 0.00028 -0.00954 -0.00926 3.34199 R12 2.67765 0.00058 -0.00048 0.00324 0.00276 2.68041 R13 2.04773 -0.00006 -0.00006 -0.00086 -0.00092 2.04681 R14 3.29791 -0.00010 0.00002 0.00082 0.00083 3.29874 R15 2.63206 -0.00002 0.00084 -0.00356 -0.00271 2.62934 R16 3.35345 -0.00015 -0.00069 -0.00058 -0.00127 3.35217 R17 2.60697 -0.00050 -0.00069 0.00134 0.00066 2.60764 R18 2.73485 0.00029 0.00050 0.00189 0.00240 2.73724 R19 2.67788 0.00038 0.00018 0.00055 0.00074 2.67863 R20 2.04858 0.00003 -0.00007 0.00031 0.00024 2.04882 R21 2.60698 -0.00042 -0.00084 0.00196 0.00112 2.60810 R22 3.32173 -0.00024 -0.00126 0.00051 -0.00075 3.32098 R23 3.29575 0.00004 0.00027 -0.00076 -0.00047 3.29528 R24 2.68975 0.00005 0.00020 -0.00019 0.00001 2.68976 R25 2.05015 0.00001 0.00001 -0.00007 -0.00006 2.05009 R26 2.58414 0.00031 0.00086 -0.00213 -0.00127 2.58287 R27 2.04945 0.00002 0.00009 -0.00021 -0.00012 2.04933 R28 3.27934 -0.00010 -0.00009 0.00013 0.00003 3.27937 R29 2.04396 0.00003 0.00000 -0.00008 -0.00008 2.04388 A1 1.95035 -0.00038 -0.00190 -0.00315 -0.00504 1.94531 A2 2.24022 0.00021 0.00121 0.00242 0.00364 2.24386 A3 2.09259 0.00018 0.00070 0.00069 0.00140 2.09399 A4 1.96993 0.00015 0.00103 0.00084 0.00186 1.97179 A5 2.15501 -0.00025 -0.00082 -0.00532 -0.00614 2.14887 A6 2.15809 0.00010 -0.00030 0.00466 0.00436 2.16245 A7 1.59992 0.00049 0.00190 0.00330 0.00520 1.60512 A8 1.92413 -0.00042 -0.00191 -0.00044 -0.00236 1.92177 A9 2.12851 0.00060 0.00020 0.00599 0.00619 2.13470 A10 2.23020 -0.00017 0.00180 -0.00550 -0.00369 2.22651 A11 1.98042 0.00017 0.00078 -0.00054 0.00025 1.98066 A12 2.16319 0.00003 -0.00126 0.00498 0.00374 2.16693 A13 2.13900 -0.00019 0.00071 -0.00497 -0.00423 2.13477 A14 2.21932 -0.00018 0.00217 -0.00537 -0.00322 2.21610 A15 2.11238 0.00052 -0.00030 0.00536 0.00505 2.11742 A16 1.95109 -0.00034 -0.00177 0.00026 -0.00154 1.94955 A17 1.95428 0.00015 0.00092 -0.00063 0.00031 1.95460 A18 2.14382 -0.00020 0.00074 -0.00556 -0.00479 2.13903 A19 2.18448 0.00005 -0.00144 0.00571 0.00430 2.18878 A20 2.35297 0.00019 0.00060 0.00232 0.00291 2.35589 A21 1.99767 0.00006 0.00054 -0.00028 0.00026 1.99792 A22 1.93235 -0.00025 -0.00113 -0.00199 -0.00312 1.92924 A23 1.59021 0.00007 0.00042 0.00195 0.00237 1.59258 A24 1.94768 0.00026 0.00065 -0.00198 -0.00131 1.94637 A25 2.09196 -0.00025 -0.00048 -0.00015 -0.00064 2.09131 A26 2.24351 -0.00001 -0.00015 0.00215 0.00198 2.24549 A27 1.95767 -0.00031 -0.00082 -0.00025 -0.00111 1.95657 A28 2.14876 -0.00014 -0.00045 -0.00094 -0.00149 2.14727 A29 2.17623 0.00047 0.00149 0.00171 0.00310 2.17933 A30 2.25075 -0.00008 0.00043 0.00037 0.00079 2.25154 A31 2.11220 -0.00034 -0.00150 0.00086 -0.00065 2.11155 A32 1.92022 0.00043 0.00107 -0.00124 -0.00016 1.92006 A33 1.99665 0.00023 0.00092 0.00237 0.00330 1.99995 A34 1.93278 -0.00033 -0.00131 -0.00204 -0.00337 1.92940 A35 2.35359 0.00010 0.00050 -0.00024 0.00022 2.35381 A36 1.58884 0.00046 0.00154 0.00265 0.00421 1.59305 A37 1.98311 -0.00024 -0.00056 -0.00009 -0.00065 1.98246 A38 2.14467 -0.00019 -0.00029 -0.00200 -0.00232 2.14235 A39 2.15496 0.00044 0.00104 0.00230 0.00331 2.15827 A40 1.97059 0.00000 -0.00012 0.00085 0.00074 1.97133 A41 2.15840 -0.00001 0.00016 0.00012 0.00027 2.15867 A42 2.15417 0.00001 -0.00005 -0.00095 -0.00100 2.15317 A43 1.94864 -0.00003 -0.00018 -0.00009 -0.00027 1.94837 A44 2.24333 -0.00005 -0.00045 -0.00158 -0.00203 2.24130 A45 2.09122 0.00008 0.00062 0.00167 0.00229 2.09351 A46 1.60212 -0.00015 -0.00019 0.00050 0.00031 1.60243 D1 0.00840 0.00028 0.00711 -0.00184 0.00526 0.01367 D2 3.13169 0.00024 0.00250 0.00897 0.01144 -3.14006 D3 -3.12582 0.00006 -0.00016 0.00474 0.00459 -3.12123 D4 -0.00253 0.00002 -0.00477 0.01555 0.01076 0.00823 D5 -0.00598 -0.00033 -0.00684 -0.00146 -0.00830 -0.01428 D6 3.12894 -0.00014 -0.00027 -0.00740 -0.00768 3.12127 D7 -0.00704 -0.00005 -0.00350 0.00535 0.00185 -0.00519 D8 3.09898 -0.00003 0.00577 -0.01106 -0.00529 3.09369 D9 -3.13028 -0.00001 0.00113 -0.00536 -0.00425 -3.13454 D10 -0.02427 0.00001 0.01040 -0.02177 -0.01139 -0.03566 D11 0.00198 0.00030 0.00480 0.00441 0.00922 0.01120 D12 3.11738 0.00025 0.00900 0.00644 0.01547 3.13285 D13 0.00237 -0.00020 -0.00170 -0.00628 -0.00798 -0.00561 D14 -3.10420 -0.00022 -0.01079 0.00964 -0.00117 -3.10537 D15 -3.11111 -0.00016 -0.00617 -0.00868 -0.01483 -3.12593 D16 0.06550 -0.00019 -0.01526 0.00724 -0.00802 0.05749 D17 -2.56148 -0.00018 -0.05056 0.03837 -0.01219 -2.57367 D18 0.61309 -0.00022 -0.05576 0.02801 -0.02776 0.58533 D19 0.54902 -0.00023 -0.04564 0.04091 -0.00473 0.54430 D20 -2.55959 -0.00027 -0.05084 0.03054 -0.02030 -2.57989 D21 -3.10905 -0.00012 -0.00595 -0.01389 -0.01980 -3.12885 D22 0.06796 -0.00016 -0.01510 -0.00009 -0.01518 0.05279 D23 0.00211 -0.00006 -0.00114 -0.00423 -0.00536 -0.00325 D24 -3.10406 -0.00011 -0.01029 0.00957 -0.00074 -3.10481 D25 3.11928 0.00012 0.00726 0.01321 0.02051 3.13980 D26 0.00599 0.00009 0.00274 0.00443 0.00717 0.01317 D27 -3.12990 0.00001 -0.00234 -0.00137 -0.00374 -3.13363 D28 -0.01211 0.00000 -0.00168 0.00164 -0.00004 -0.01215 D29 -0.02471 0.00005 0.00712 -0.01584 -0.00874 -0.03345 D30 3.09308 0.00004 0.00778 -0.01282 -0.00504 3.08803 D31 3.10076 0.00011 0.00531 0.00625 0.01157 3.11233 D32 -0.01766 0.00012 0.00465 0.00330 0.00795 -0.00971 D33 -3.10828 -0.00001 -0.00327 -0.00260 -0.00587 -3.11415 D34 0.01647 0.00006 0.00371 0.00171 0.00541 0.02188 D35 0.01526 -0.00001 -0.00275 -0.00026 -0.00301 0.01225 D36 3.14001 0.00006 0.00423 0.00405 0.00827 -3.13490 D37 0.01641 -0.00020 -0.00557 -0.00568 -0.01126 0.00516 D38 -3.13392 -0.00015 -0.00297 -0.00411 -0.00708 -3.14100 D39 -0.01077 0.00023 0.00501 0.00652 0.01152 0.00075 D40 -3.11891 -0.00005 -0.00432 -0.01002 -0.01430 -3.13322 D41 3.14052 0.00018 0.00213 0.00480 0.00690 -3.13576 D42 0.03238 -0.00011 -0.00720 -0.01175 -0.01893 0.01345 D43 0.37047 -0.00008 -0.08510 -0.04586 -0.13096 0.23950 D44 -2.76513 -0.00005 -0.08697 -0.04162 -0.12860 -2.89373 D45 -2.78152 -0.00002 -0.08201 -0.04401 -0.12601 -2.90754 D46 0.36606 0.00001 -0.08387 -0.03978 -0.12365 0.24242 D47 -0.00285 -0.00015 -0.00152 -0.00414 -0.00565 -0.00850 D48 -3.12223 -0.00023 -0.01071 -0.00981 -0.02052 3.14044 D49 3.10467 0.00013 0.00794 0.01266 0.02063 3.12530 D50 -0.01471 0.00005 -0.00125 0.00699 0.00576 -0.00894 D51 3.13669 0.00006 0.00250 0.00027 0.00276 3.13945 D52 0.02600 -0.00008 -0.00596 -0.00745 -0.01339 0.01261 D53 -0.01037 0.00004 0.00419 -0.00359 0.00060 -0.00977 D54 -3.12106 -0.00011 -0.00427 -0.01131 -0.01555 -3.13661 D55 -3.13437 0.00003 -0.00156 0.00050 -0.00104 -3.13541 D56 0.01218 0.00005 -0.00310 0.00401 0.00091 0.01310 D57 -0.01253 -0.00008 -0.00359 -0.00343 -0.00703 -0.01956 D58 3.10743 0.00000 0.00537 0.00213 0.00747 3.11490 D59 0.00214 -0.00013 -0.00338 0.00103 -0.00235 -0.00021 D60 -3.13098 -0.00006 -0.00304 -0.00161 -0.00466 -3.13564 D61 3.11262 0.00000 0.00512 0.00871 0.01386 3.12647 D62 -0.02051 0.00007 0.00545 0.00607 0.01155 -0.00896 D63 0.00734 0.00016 0.00089 0.00210 0.00299 0.01033 D64 -3.13352 0.00006 0.00031 -0.00225 -0.00194 -3.13545 D65 3.14048 0.00009 0.00055 0.00474 0.00530 -3.13740 D66 -0.00037 -0.00002 -0.00002 0.00039 0.00037 0.00000 D67 -0.01120 -0.00012 0.00126 -0.00351 -0.00225 -0.01345 D68 3.12973 -0.00002 0.00178 0.00041 0.00220 3.13194 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.354467 0.001800 NO RMS Displacement 0.065287 0.001200 NO Predicted change in Energy=-7.610102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.176470 -0.777937 -0.387627 2 6 0 6.009942 0.395736 0.293866 3 16 0 4.651964 -1.487346 -0.811129 4 6 0 3.764275 -0.190556 -0.034215 5 6 0 4.640261 0.730031 0.499288 6 1 0 6.839346 0.997956 0.648453 7 6 0 2.312568 -0.144457 -0.018036 8 6 0 1.518536 0.982375 -0.035428 9 6 0 0.137871 0.659901 0.005451 10 16 0 -1.345069 1.580789 0.000025 11 6 0 -2.313452 0.094766 0.025809 12 6 0 -1.514210 -1.029958 0.044186 13 6 0 -3.759575 0.177320 0.031235 14 6 0 -0.134712 -0.704122 0.038653 15 1 0 1.927402 1.982414 -0.112299 16 1 0 4.302082 1.597700 1.054596 17 16 0 1.346596 -1.624041 0.055002 18 6 0 -4.568630 1.263274 -0.235122 19 6 0 -5.959099 0.975107 -0.137571 20 6 0 -6.211472 -0.324714 0.201403 21 16 0 -4.744243 -1.223878 0.425542 22 1 0 -4.173871 2.236638 -0.506514 23 1 0 -6.739043 1.706528 -0.318580 24 1 0 -1.912889 -2.038138 0.053872 25 1 0 7.098207 -1.273243 -0.662604 26 1 0 -7.168373 -0.810226 0.337125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367359 0.000000 3 S 1.733994 2.571208 0.000000 4 C 2.507709 2.344013 1.753069 0.000000 5 C 2.328202 1.424773 2.575673 1.378208 0.000000 6 H 2.160246 1.084580 3.618252 3.366699 2.220362 7 C 3.932891 3.749622 2.811605 1.452529 2.539784 8 C 4.991903 4.541509 4.064432 2.533597 3.177226 9 C 6.219853 5.885081 5.065028 3.725004 4.529934 10 S 7.892238 7.455661 6.784971 5.407794 6.066072 11 C 8.544666 8.333146 7.191702 6.084717 6.998705 12 C 7.706915 7.662102 6.241993 5.345385 6.417335 13 C 9.990643 9.775486 8.615955 7.533122 8.431002 14 C 6.325992 6.247526 4.924209 3.933339 5.006929 15 H 5.074438 4.398824 4.466636 2.846402 3.049935 16 H 3.352161 2.222659 3.622272 2.161621 1.084242 17 S 4.923362 5.087568 3.419697 2.812118 4.072747 18 C 10.938326 10.627259 9.639349 8.461164 9.253506 19 C 12.264083 11.990819 10.913845 9.793542 10.621303 20 C 12.410217 12.242980 10.972292 9.979431 10.906939 21 S 10.960022 10.876258 9.480901 8.583357 9.586038 22 H 10.781064 10.379767 9.584164 8.314355 8.998356 23 H 13.152483 12.830817 11.840544 10.677054 11.450371 24 H 8.198827 8.291719 6.644464 5.970889 7.127758 25 H 1.081915 2.210124 2.460082 3.561206 3.377070 26 H 13.364548 13.233450 11.895266 10.956490 11.909766 6 7 8 9 10 6 H 0.000000 7 C 4.716040 0.000000 8 C 5.364602 1.378601 0.000000 9 C 6.740734 2.318804 1.418413 0.000000 10 S 8.230723 4.044145 2.925678 1.745616 0.000000 11 C 9.218305 4.632409 3.933921 2.515706 1.773893 12 C 8.617393 3.928386 3.640518 2.363577 2.616593 13 C 10.648545 6.080862 5.339570 3.927293 2.792944 14 C 7.204610 2.511099 2.362835 1.391389 2.585977 15 H 5.067060 2.163520 1.083124 2.228301 3.298937 16 H 2.638627 2.853736 3.052033 4.395546 5.744800 17 S 6.115337 1.768504 2.613646 2.584543 4.185573 18 C 11.445218 7.027071 6.096915 4.751115 3.247684 19 C 12.822580 8.347945 7.478336 6.106788 4.655647 20 C 13.125287 8.528770 7.843315 6.428221 5.230045 21 S 11.796855 7.152657 6.656009 5.249775 4.427370 22 H 11.142676 6.926912 5.847956 4.619451 2.947683 23 H 13.631209 9.243816 8.294105 6.963646 5.404837 24 H 9.282943 4.630950 4.572325 3.389304 3.663598 25 H 2.635190 4.959029 6.050942 7.254628 8.937197 26 H 14.127372 9.510922 8.877759 7.460059 6.304082 11 12 13 14 15 11 C 0.000000 12 C 1.379902 0.000000 13 C 1.448487 2.549382 0.000000 14 C 2.320625 1.417468 3.730500 0.000000 15 H 4.644043 4.576414 5.968305 3.390070 0.000000 16 H 6.861669 6.461793 8.249549 5.100555 2.673716 17 S 4.043650 2.921860 5.414652 1.743786 3.656753 18 C 2.553297 3.829675 1.380149 4.858522 6.536871 19 C 3.753989 4.879586 2.345819 6.064186 7.950610 20 C 3.924456 4.752511 2.508545 6.090768 8.465372 21 S 2.794164 3.258244 1.757387 4.654848 7.421619 22 H 2.886545 4.248260 2.168318 5.025941 6.119278 23 H 4.722524 5.909216 3.367206 7.039605 8.673288 24 H 2.170373 1.084190 2.884270 2.223004 5.562400 25 H 9.535444 8.644794 10.976200 7.289086 6.135093 26 H 4.948352 5.666009 3.562123 7.040791 9.525437 16 17 18 19 20 16 H 0.000000 17 S 4.484829 0.000000 18 C 8.970214 6.588677 0.000000 19 C 10.348948 7.756664 1.423362 0.000000 20 C 10.721867 7.670338 2.326196 1.366796 0.000000 21 S 9.497000 6.115207 2.579388 2.574589 1.735366 22 H 8.642168 6.759859 1.084863 2.216894 3.348655 23 H 11.126719 8.752703 2.216784 1.084460 2.162096 24 H 7.269569 3.285685 4.246858 5.048575 4.629838 25 H 4.359978 5.806810 11.947040 13.259864 13.371379 26 H 11.742411 8.558422 3.374245 2.207962 1.081574 21 22 23 24 25 21 S 0.000000 22 H 3.628943 0.000000 23 H 3.622185 2.626108 0.000000 24 H 2.969465 4.868242 6.119886 0.000000 25 H 11.892440 11.806920 14.158632 9.071839 0.000000 26 H 2.460758 4.354555 2.635968 5.404453 14.309058 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.214541 -0.237814 -0.164966 2 6 0 5.956451 0.948157 0.464743 3 16 0 4.749482 -1.054764 -0.604204 4 6 0 3.761498 0.213353 0.095095 5 6 0 4.563381 1.205284 0.617123 6 1 0 6.736615 1.612980 0.819239 7 6 0 2.309854 0.170905 0.067416 8 6 0 1.450389 1.245471 -0.017251 9 6 0 0.091029 0.840685 -0.003711 10 16 0 -1.443740 1.668037 -0.088271 11 6 0 -2.321282 0.127433 -0.032121 12 6 0 -1.456777 -0.944674 0.053596 13 6 0 -3.769212 0.121285 -0.071813 14 6 0 -0.099888 -0.535282 0.075194 15 1 0 1.800544 2.265118 -0.121515 16 1 0 4.156397 2.070784 1.127862 17 16 0 1.432852 -1.361358 0.170579 18 6 0 -4.633416 1.144824 -0.403975 19 6 0 -6.006396 0.775780 -0.335463 20 6 0 -6.190579 -0.523449 0.046909 21 16 0 -4.679636 -1.321899 0.348613 22 1 0 -4.289644 2.129707 -0.701888 23 1 0 -6.822892 1.450689 -0.567596 24 1 0 -1.794176 -1.974335 0.091370 25 1 0 7.172563 -0.685617 -0.393456 26 1 0 -7.120308 -1.061306 0.173858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2880270 0.1091053 0.1018358 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.5639200509 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.90D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000366 -0.000041 -0.000026 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03072214 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000917536 -0.000533970 -0.000218686 2 6 -0.000211185 0.001356098 0.000259601 3 16 -0.000020619 -0.002160437 -0.000816909 4 6 -0.001086748 0.000435955 0.000587511 5 6 0.000991235 0.000026720 0.000606896 6 1 -0.000247091 0.000291092 0.000406558 7 6 0.001383631 0.000589982 -0.000553830 8 6 -0.000617294 0.000283548 -0.000275041 9 6 0.000142541 0.001182779 0.000084910 10 16 0.000169594 0.000815407 0.000032863 11 6 0.000100558 -0.000290376 -0.000135577 12 6 -0.000594079 0.000363163 0.000605537 13 6 0.000032151 0.000347403 0.000191028 14 6 0.000325100 -0.001015004 0.000117510 15 1 -0.000367793 0.000444500 0.000129231 16 1 0.000420615 0.000379899 -0.000030401 17 16 -0.000304195 -0.002186320 -0.000419104 18 6 0.000670091 -0.000571557 0.000093943 19 6 0.000202551 0.000804419 -0.000191819 20 6 -0.000001597 -0.000430245 0.000345292 21 16 0.000022953 -0.000322584 -0.000225957 22 1 -0.000196870 0.000048761 -0.000229518 23 1 0.000011342 0.000097435 -0.000096960 24 1 0.000208491 0.000000335 -0.000211008 25 1 -0.000193512 0.000221596 -0.000114234 26 1 0.000077666 -0.000178600 0.000058164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186320 RMS 0.000592375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001413570 RMS 0.000440285 Search for a local minimum. Step number 39 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 12 31 30 33 32 35 36 37 38 39 DE= 5.72D-05 DEPred=-7.61D-05 R=-7.52D-01 Trust test=-7.52D-01 RLast= 2.69D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00356 0.01322 0.01429 0.01582 Eigenvalues --- 0.01653 0.01686 0.01738 0.01828 0.01879 Eigenvalues --- 0.01971 0.02012 0.02013 0.02064 0.02109 Eigenvalues --- 0.02187 0.02198 0.02257 0.02846 0.03467 Eigenvalues --- 0.03771 0.03875 0.04271 0.11964 0.14341 Eigenvalues --- 0.15505 0.15853 0.15986 0.16000 0.16011 Eigenvalues --- 0.16018 0.16279 0.20305 0.22044 0.23122 Eigenvalues --- 0.23323 0.23813 0.24230 0.24412 0.24712 Eigenvalues --- 0.24974 0.25029 0.26068 0.26617 0.28073 Eigenvalues --- 0.28700 0.28855 0.30333 0.30433 0.30992 Eigenvalues --- 0.31160 0.35379 0.35398 0.35450 0.35458 Eigenvalues --- 0.35479 0.35522 0.35810 0.35833 0.37189 Eigenvalues --- 0.38573 0.40009 0.41117 0.41418 0.41519 Eigenvalues --- 0.42388 0.45492 0.46762 0.47647 0.48430 Eigenvalues --- 0.50015 0.50812 Eigenvalue 1 is 2.89D-07 Eigenvector: D44 D46 D43 D45 D10 1 0.51151 0.49654 0.48687 0.47190 -0.04934 D29 D19 D17 D20 D30 1 -0.04796 0.04740 0.03870 0.03855 -0.03445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-6.01280597D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.26842 0.40066 0.03049 0.36581 -0.06537 Iteration 1 RMS(Cart)= 0.07038848 RMS(Int)= 0.00256192 Iteration 2 RMS(Cart)= 0.00333864 RMS(Int)= 0.00001343 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00001291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58393 0.00120 0.00174 -0.00036 0.00138 2.58531 R2 3.27677 0.00022 0.00019 -0.00075 -0.00055 3.27622 R3 2.04452 -0.00024 -0.00039 -0.00001 -0.00040 2.04412 R4 2.69243 -0.00141 -0.00251 -0.00010 -0.00261 2.68982 R5 2.04956 0.00011 0.00012 0.00005 0.00017 2.04973 R6 3.31282 0.00108 0.00468 -0.00032 0.00436 3.31718 R7 2.60444 0.00089 0.00115 -0.00022 0.00093 2.60537 R8 2.74488 -0.00127 -0.00413 0.00060 -0.00354 2.74135 R9 2.04892 0.00016 0.00032 0.00003 0.00035 2.04927 R10 2.60518 0.00072 0.00066 -0.00045 0.00021 2.60538 R11 3.34199 0.00139 0.00638 -0.00029 0.00609 3.34808 R12 2.68041 -0.00107 -0.00204 0.00018 -0.00186 2.67855 R13 2.04681 0.00026 0.00061 -0.00006 0.00055 2.04736 R14 3.29874 -0.00015 -0.00047 -0.00005 -0.00052 3.29822 R15 2.62934 0.00119 0.00254 -0.00061 0.00192 2.63126 R16 3.35217 0.00028 -0.00003 -0.00065 -0.00068 3.35149 R17 2.60764 -0.00043 -0.00100 -0.00011 -0.00110 2.60653 R18 2.73724 -0.00083 -0.00104 0.00067 -0.00036 2.73688 R19 2.67863 -0.00038 -0.00022 0.00039 0.00016 2.67879 R20 2.04882 -0.00008 -0.00025 0.00006 -0.00019 2.04863 R21 2.60810 -0.00060 -0.00134 -0.00011 -0.00145 2.60665 R22 3.32098 0.00005 -0.00067 -0.00042 -0.00110 3.31988 R23 3.29528 0.00023 0.00042 -0.00047 -0.00004 3.29524 R24 2.68976 -0.00017 0.00026 -0.00001 0.00026 2.69002 R25 2.05009 0.00003 0.00000 0.00000 0.00000 2.05009 R26 2.58287 0.00077 0.00142 -0.00008 0.00135 2.58422 R27 2.04933 0.00007 0.00015 -0.00003 0.00012 2.04945 R28 3.27937 -0.00009 -0.00016 -0.00029 -0.00045 3.27892 R29 2.04388 0.00002 0.00006 0.00005 0.00010 2.04398 A1 1.94531 0.00106 0.00223 0.00043 0.00266 1.94797 A2 2.24386 -0.00055 -0.00180 0.00039 -0.00141 2.24245 A3 2.09399 -0.00052 -0.00043 -0.00081 -0.00124 2.09275 A4 1.97179 -0.00036 -0.00049 -0.00029 -0.00078 1.97101 A5 2.14887 0.00070 0.00348 -0.00021 0.00329 2.15217 A6 2.16245 -0.00034 -0.00312 0.00054 -0.00256 2.15990 A7 1.60512 -0.00130 -0.00260 -0.00018 -0.00277 1.60235 A8 1.92177 0.00085 0.00083 0.00011 0.00094 1.92271 A9 2.13470 -0.00089 -0.00452 0.00374 -0.00077 2.13393 A10 2.22651 0.00004 0.00365 -0.00383 -0.00017 2.22634 A11 1.98066 -0.00024 0.00003 -0.00006 -0.00002 1.98064 A12 2.16693 -0.00038 -0.00254 -0.00089 -0.00339 2.16354 A13 2.13477 0.00063 0.00283 0.00077 0.00363 2.13841 A14 2.21610 -0.00001 0.00369 -0.00453 -0.00083 2.21528 A15 2.11742 -0.00063 -0.00414 0.00451 0.00038 2.11780 A16 1.94955 0.00065 0.00033 0.00001 0.00033 1.94988 A17 1.95460 -0.00024 0.00019 0.00010 0.00032 1.95492 A18 2.13903 0.00064 0.00322 0.00037 0.00363 2.14267 A19 2.18878 -0.00039 -0.00309 -0.00081 -0.00385 2.18493 A20 2.35589 -0.00041 -0.00147 -0.00020 -0.00167 2.35422 A21 1.99792 -0.00013 0.00016 -0.00037 -0.00022 1.99770 A22 1.92924 0.00055 0.00129 0.00059 0.00190 1.93113 A23 1.59258 -0.00066 -0.00138 -0.00074 -0.00209 1.59049 A24 1.94637 0.00070 0.00157 0.00111 0.00270 1.94906 A25 2.09131 -0.00012 -0.00012 -0.00097 -0.00109 2.09022 A26 2.24549 -0.00058 -0.00148 -0.00015 -0.00163 2.24386 A27 1.95657 0.00002 0.00002 -0.00095 -0.00091 1.95566 A28 2.14727 0.00019 0.00041 -0.00112 -0.00068 2.14659 A29 2.17933 -0.00021 -0.00079 0.00209 0.00133 2.18066 A30 2.25154 -0.00021 -0.00008 -0.00025 -0.00033 2.25121 A31 2.11155 -0.00019 -0.00092 -0.00066 -0.00158 2.10998 A32 1.92006 0.00040 0.00101 0.00089 0.00190 1.92196 A33 1.99995 -0.00060 -0.00167 -0.00002 -0.00169 1.99826 A34 1.92940 0.00076 0.00142 0.00040 0.00183 1.93124 A35 2.35381 -0.00016 0.00017 -0.00039 -0.00021 2.35360 A36 1.59305 -0.00103 -0.00204 -0.00017 -0.00221 1.59084 A37 1.98246 -0.00001 -0.00012 -0.00092 -0.00105 1.98141 A38 2.14235 0.00023 0.00107 -0.00146 -0.00040 2.14195 A39 2.15827 -0.00022 -0.00117 0.00235 0.00118 2.15945 A40 1.97133 -0.00018 -0.00058 0.00028 -0.00029 1.97104 A41 2.15867 -0.00001 0.00001 -0.00016 -0.00015 2.15852 A42 2.15317 0.00018 0.00054 -0.00012 0.00042 2.15359 A43 1.94837 0.00002 0.00005 0.00018 0.00023 1.94861 A44 2.24130 0.00020 0.00081 -0.00064 0.00017 2.24147 A45 2.09351 -0.00022 -0.00086 0.00046 -0.00040 2.09311 A46 1.60243 -0.00023 -0.00035 -0.00048 -0.00082 1.60160 D1 0.01367 -0.00003 -0.00006 -0.00035 -0.00040 0.01327 D2 -3.14006 -0.00009 -0.00719 0.00354 -0.00363 3.13950 D3 -3.12123 -0.00007 -0.00294 0.00034 -0.00260 -3.12383 D4 0.00823 -0.00012 -0.01007 0.00424 -0.00583 0.00240 D5 -0.01428 0.00013 0.00259 -0.00011 0.00249 -0.01180 D6 3.12127 0.00016 0.00519 -0.00072 0.00447 3.12574 D7 -0.00519 -0.00011 -0.00346 0.00078 -0.00268 -0.00786 D8 3.09369 0.00014 0.00764 -0.00401 0.00364 3.09733 D9 -3.13454 -0.00006 0.00364 -0.00314 0.00052 -3.13402 D10 -0.03566 0.00019 0.01475 -0.00793 0.00683 -0.02883 D11 0.01120 -0.00019 -0.00448 0.00053 -0.00395 0.00726 D12 3.13285 -0.00018 -0.00582 0.00152 -0.00431 3.12855 D13 -0.00561 0.00020 0.00528 -0.00083 0.00445 -0.00116 D14 -3.10537 -0.00002 -0.00550 0.00391 -0.00157 -3.10695 D15 -3.12593 0.00020 0.00684 -0.00199 0.00484 -3.12110 D16 0.05749 -0.00002 -0.00393 0.00275 -0.00118 0.05630 D17 -2.57367 -0.00022 -0.00354 -0.03811 -0.04166 -2.61532 D18 0.58533 -0.00014 0.00341 -0.03773 -0.03433 0.55100 D19 0.54430 -0.00020 -0.00520 -0.03688 -0.04207 0.50223 D20 -2.57989 -0.00013 0.00175 -0.03649 -0.03474 -2.61463 D21 -3.12885 0.00027 0.01250 -0.00555 0.00692 -3.12193 D22 0.05279 0.00009 0.00080 0.00346 0.00426 0.05704 D23 -0.00325 0.00020 0.00604 -0.00586 0.00018 -0.00308 D24 -3.10481 0.00001 -0.00566 0.00315 -0.00248 -3.10729 D25 3.13980 -0.00029 -0.01186 0.00420 -0.00768 3.13212 D26 0.01317 -0.00023 -0.00594 0.00458 -0.00136 0.01181 D27 -3.13363 -0.00006 -0.00216 0.00299 0.00083 -3.13280 D28 -0.01215 -0.00005 -0.00290 0.00445 0.00155 -0.01060 D29 -0.03345 0.00016 0.01005 -0.00630 0.00378 -0.02967 D30 3.08803 0.00017 0.00931 -0.00483 0.00450 3.09253 D31 3.11233 0.00001 -0.00814 0.00249 -0.00566 3.10667 D32 -0.00971 0.00000 -0.00741 0.00107 -0.00635 -0.01606 D33 -3.11415 -0.00007 0.00464 -0.00075 0.00390 -3.11025 D34 0.02188 -0.00011 -0.00161 -0.00091 -0.00252 0.01936 D35 0.01225 -0.00007 0.00405 0.00035 0.00441 0.01666 D36 -3.13490 -0.00011 -0.00220 0.00019 -0.00201 -3.13691 D37 0.00516 0.00008 0.00927 -0.00228 0.00699 0.01215 D38 -3.14100 0.00008 0.00664 -0.00356 0.00308 -3.13792 D39 0.00075 -0.00013 -0.00860 0.00285 -0.00574 -0.00499 D40 -3.13322 0.00010 0.01031 0.00066 0.01094 -3.12227 D41 -3.13576 -0.00013 -0.00570 0.00428 -0.00141 -3.13717 D42 0.01345 0.00010 0.01322 0.00208 0.01528 0.02873 D43 0.23950 0.00020 0.10094 0.06481 0.16575 0.40525 D44 -2.89373 0.00007 0.09925 0.06786 0.16712 -2.72662 D45 -2.90754 0.00020 0.09783 0.06329 0.16112 -2.74641 D46 0.24242 0.00008 0.09615 0.06634 0.16249 0.40490 D47 -0.00850 0.00014 0.00303 -0.00211 0.00092 -0.00758 D48 3.14044 0.00018 0.01128 -0.00190 0.00938 -3.13337 D49 3.12530 -0.00010 -0.01627 0.00012 -0.01616 3.10914 D50 -0.00894 -0.00006 -0.00801 0.00033 -0.00770 -0.01665 D51 3.13945 0.00002 -0.00095 -0.00048 -0.00142 3.13803 D52 0.01261 0.00008 0.01015 0.00199 0.01213 0.02473 D53 -0.00977 0.00014 0.00059 -0.00327 -0.00268 -0.01245 D54 -3.13661 0.00019 0.01168 -0.00079 0.01087 -3.12575 D55 -3.13541 -0.00007 0.00052 0.00030 0.00081 -3.13460 D56 0.01310 -0.00017 -0.00087 0.00282 0.00195 0.01504 D57 -0.01956 0.00020 0.00422 -0.00204 0.00218 -0.01738 D58 3.11490 0.00015 -0.00383 -0.00224 -0.00606 3.10884 D59 -0.00021 -0.00002 0.00013 0.00207 0.00220 0.00199 D60 -3.13564 0.00001 0.00317 0.00125 0.00442 -3.13123 D61 3.12647 -0.00006 -0.01103 -0.00046 -0.01151 3.11496 D62 -0.00896 -0.00004 -0.00800 -0.00129 -0.00930 -0.01826 D63 0.01033 -0.00012 -0.00081 0.00016 -0.00065 0.00968 D64 -3.13545 0.00002 0.00283 -0.00018 0.00265 -3.13281 D65 -3.13740 -0.00015 -0.00383 0.00098 -0.00286 -3.14026 D66 0.00000 0.00000 -0.00020 0.00064 0.00044 0.00044 D67 -0.01345 0.00017 0.00097 -0.00170 -0.00072 -0.01417 D68 3.13194 0.00004 -0.00232 -0.00139 -0.00371 3.12823 Item Value Threshold Converged? Maximum Force 0.001414 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.375772 0.001800 NO RMS Displacement 0.070795 0.001200 NO Predicted change in Energy=-1.015075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.172261 -0.765337 -0.410924 2 6 0 6.005626 0.393090 0.297556 3 16 0 4.650201 -1.472044 -0.846375 4 6 0 3.761559 -0.190880 -0.039971 5 6 0 4.637014 0.718571 0.514369 6 1 0 6.832785 0.989862 0.666578 7 6 0 2.311697 -0.145661 -0.023785 8 6 0 1.518665 0.980895 0.029244 9 6 0 0.138696 0.658286 0.055848 10 16 0 -1.341299 1.581813 0.110020 11 6 0 -2.310742 0.098272 0.041385 12 6 0 -1.515841 -1.028063 -0.003543 13 6 0 -3.756522 0.183252 0.048941 14 6 0 -0.135400 -0.706113 0.010281 15 1 0 1.924853 1.985164 0.013496 16 1 0 4.301646 1.575590 1.087979 17 16 0 1.343251 -1.629230 -0.036213 18 6 0 -4.565830 1.236907 -0.321899 19 6 0 -5.955722 0.960955 -0.186274 20 6 0 -6.205371 -0.297005 0.288374 21 16 0 -4.736692 -1.168528 0.595138 22 1 0 -4.172022 2.172212 -0.705364 23 1 0 -6.736949 1.669183 -0.439815 24 1 0 -1.918533 -2.032620 -0.066412 25 1 0 7.094675 -1.250064 -0.701215 26 1 0 -7.161127 -0.766590 0.477962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368088 0.000000 3 S 1.733700 2.573806 0.000000 4 C 2.505811 2.343241 1.755379 0.000000 5 C 2.327043 1.423392 2.578874 1.378700 0.000000 6 H 2.162875 1.084669 3.621281 3.365381 2.217697 7 C 3.929100 3.746815 2.811503 1.450657 2.538426 8 C 4.989892 4.533246 4.073099 2.531486 3.166742 9 C 6.216790 5.877893 5.070108 3.722285 4.522029 10 S 7.888858 7.444833 6.792556 5.404082 6.053835 11 C 8.538837 8.325534 7.190879 6.079726 6.991409 12 C 7.703369 7.660470 6.239196 5.343515 6.416898 13 C 9.984589 9.767567 8.614789 7.527910 8.423458 14 C 6.321985 6.245236 4.921635 3.931193 5.005972 15 H 5.077978 4.389544 4.485442 2.848072 3.034955 16 H 3.350500 2.219600 3.626471 2.164344 1.084428 17 S 4.919965 5.093026 3.408371 2.813731 4.082179 18 C 10.923529 10.623155 9.620225 8.453607 9.255288 19 C 12.252286 11.984590 10.901414 9.786403 10.618649 20 C 12.406212 12.230484 10.977787 9.972901 10.892189 21 S 10.962662 10.859309 9.501781 8.577845 9.562114 22 H 10.757326 10.380541 9.546314 8.304737 9.011100 23 H 13.136797 12.827523 11.819467 10.669508 11.453435 24 H 8.196684 8.295109 6.638589 5.971277 7.133130 25 H 1.081702 2.209871 2.458821 3.559323 3.375392 26 H 13.362984 13.218955 11.906259 10.950103 11.891306 6 7 8 9 10 6 H 0.000000 7 C 4.712351 0.000000 8 C 5.352209 1.378710 0.000000 9 C 6.730065 2.318320 1.417427 0.000000 10 S 8.214367 4.043075 2.923529 1.745343 0.000000 11 C 9.208143 4.629330 3.929826 2.512682 1.773535 12 C 8.615140 3.927988 3.639398 2.363216 2.618170 13 C 10.637929 6.077562 5.335188 3.924083 2.791596 14 C 7.201573 2.510687 2.362686 1.392404 2.588193 15 H 5.050242 2.165976 1.083416 2.225478 3.292378 16 H 2.631981 2.856330 3.036373 4.385989 5.727065 17 S 6.122789 1.771728 2.616832 2.586921 4.187958 18 C 11.444062 7.021449 6.099994 4.755003 3.271561 19 C 12.816946 8.342735 7.477521 6.106731 4.665421 20 C 13.106967 8.524130 7.833321 6.419800 5.217371 21 S 11.769305 7.149063 6.638505 5.234261 4.396408 22 H 11.152845 6.919226 5.860273 4.631814 3.004399 23 H 13.631701 9.238222 8.297526 6.967215 5.424297 24 H 9.287531 4.632200 4.572172 3.389412 3.664485 25 H 2.637558 4.955351 6.050011 7.252627 8.935508 26 H 14.104973 9.506403 8.865317 7.449554 6.286555 11 12 13 14 15 11 C 0.000000 12 C 1.379318 0.000000 13 C 1.448295 2.547683 0.000000 14 C 2.319508 1.417554 3.728940 0.000000 15 H 4.636960 4.573641 5.960383 3.389339 0.000000 16 H 6.855764 6.466342 8.243317 5.104408 2.640343 17 S 4.042518 2.921793 5.412950 1.743765 3.661225 18 C 2.552232 3.812332 1.379381 4.849163 6.542273 19 C 3.752590 4.868483 2.344489 6.057549 7.949363 20 C 3.922420 4.755139 2.506957 6.090095 8.448928 21 S 2.792249 3.279029 1.756807 4.661306 7.393257 22 H 2.884999 4.217773 2.167390 5.009113 6.141956 23 H 4.721295 5.892830 3.365980 7.030297 8.679409 24 H 2.169366 1.084089 2.881249 2.223751 5.560628 25 H 9.530548 8.641587 10.971127 7.285334 6.140406 26 H 4.946192 5.671813 3.560560 7.041535 9.504888 16 17 18 19 20 16 H 0.000000 17 S 4.504085 0.000000 18 C 8.985243 6.573705 0.000000 19 C 10.354472 7.746392 1.423497 0.000000 20 C 10.702494 7.672149 2.326675 1.367509 0.000000 21 S 9.458574 6.129972 2.579975 2.575138 1.735129 22 H 8.681882 6.731787 1.084862 2.217698 3.349486 23 H 11.144214 8.736822 2.216873 1.084521 2.163038 24 H 7.283023 3.286772 4.214648 5.027400 4.638449 25 H 4.357357 5.802144 11.928801 13.246382 13.370820 26 H 11.715506 8.563467 3.374810 2.208760 1.081629 21 22 23 24 25 21 S 0.000000 22 H 3.629146 0.000000 23 H 3.622812 2.627243 0.000000 24 H 3.020980 4.813219 6.087685 0.000000 25 H 11.902455 11.774993 14.138747 9.069360 0.000000 26 H 2.460319 4.355636 2.637277 5.420698 14.312655 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.212235 -0.225431 -0.153268 2 6 0 5.947275 0.955732 0.484161 3 16 0 4.754587 -1.049251 -0.603047 4 6 0 3.758179 0.213549 0.099706 5 6 0 4.553848 1.204628 0.634016 6 1 0 6.721205 1.622385 0.849005 7 6 0 2.308749 0.167429 0.061868 8 6 0 1.446501 1.242599 0.024746 9 6 0 0.088985 0.834888 0.019986 10 16 0 -1.445970 1.664172 -0.029250 11 6 0 -2.318975 0.120532 -0.050707 12 6 0 -1.455190 -0.953873 -0.005447 13 6 0 -3.766442 0.113843 -0.099195 14 6 0 -0.098736 -0.544663 0.039707 15 1 0 1.790487 2.268406 -0.031688 16 1 0 4.144376 2.067606 1.147421 17 16 0 1.434554 -1.373220 0.096535 18 6 0 -4.623957 1.093037 -0.555853 19 6 0 -5.998478 0.736927 -0.454739 20 6 0 -6.188591 -0.507639 0.079105 21 16 0 -4.682156 -1.266834 0.485246 22 1 0 -4.273777 2.029992 -0.975870 23 1 0 -6.811313 1.379821 -0.774384 24 1 0 -1.792616 -1.983880 -0.027321 25 1 0 7.173294 -0.665221 -0.383549 26 1 0 -7.120320 -1.026326 0.260121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2885198 0.1090378 0.1020653 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.6913335244 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 8.12D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003252 0.000089 -0.000090 Ang= 0.37 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03081261 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051679 -0.000147236 -0.000004855 2 6 0.000158996 0.000389080 0.000071167 3 16 -0.000278845 -0.000491128 -0.000303384 4 6 -0.000502877 -0.000147800 0.000318144 5 6 0.000421163 0.000075072 0.000247565 6 1 -0.000068822 0.000051629 0.000107288 7 6 0.000569673 -0.000029526 -0.000036074 8 6 -0.000338491 0.000303859 -0.000401959 9 6 -0.000080397 0.000488548 0.000237590 10 16 0.000118504 0.000123023 -0.000160500 11 6 0.000165619 -0.000234260 0.000055188 12 6 -0.000337638 0.000195361 0.000190808 13 6 -0.000187609 0.000229327 0.000057015 14 6 -0.000067354 -0.000257266 0.000032582 15 1 -0.000088711 0.000103031 0.000075753 16 1 0.000100408 0.000105363 -0.000078797 17 16 0.000180978 -0.000550921 -0.000322628 18 6 0.000300453 -0.000325088 -0.000104671 19 6 0.000063045 0.000432881 0.000156383 20 6 -0.000043018 -0.000291713 0.000010976 21 16 -0.000012773 -0.000093823 -0.000118768 22 1 -0.000032886 0.000004466 -0.000010033 23 1 -0.000017861 0.000034292 -0.000034270 24 1 0.000046750 0.000030508 0.000037703 25 1 -0.000026902 0.000070501 -0.000028451 26 1 0.000010276 -0.000068182 0.000006229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569673 RMS 0.000220409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569936 RMS 0.000148586 Search for a local minimum. Step number 40 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 31 30 33 32 35 36 37 38 39 40 DE= -9.05D-05 DEPred=-1.02D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 8.4090D-02 1.0211D+00 Trust test= 8.91D-01 RLast= 3.40D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00321 0.00857 0.01375 0.01584 Eigenvalues --- 0.01616 0.01668 0.01737 0.01760 0.01858 Eigenvalues --- 0.01970 0.01995 0.02025 0.02079 0.02108 Eigenvalues --- 0.02156 0.02189 0.02256 0.02476 0.02914 Eigenvalues --- 0.03659 0.03814 0.04280 0.09822 0.13656 Eigenvalues --- 0.14958 0.15705 0.15988 0.15990 0.16007 Eigenvalues --- 0.16019 0.16110 0.19254 0.21894 0.22253 Eigenvalues --- 0.23196 0.23643 0.23821 0.24415 0.24686 Eigenvalues --- 0.24874 0.25018 0.25039 0.26617 0.27722 Eigenvalues --- 0.28567 0.28798 0.30305 0.30373 0.30857 Eigenvalues --- 0.31159 0.35370 0.35404 0.35444 0.35459 Eigenvalues --- 0.35483 0.35519 0.35809 0.35829 0.36709 Eigenvalues --- 0.37851 0.39077 0.40749 0.41262 0.41497 Eigenvalues --- 0.42318 0.46265 0.46422 0.46853 0.47901 Eigenvalues --- 0.49798 0.50241 Eigenvalue 1 is 2.24D-05 Eigenvector: D45 D46 D43 D44 D19 1 0.45805 0.44749 0.44280 0.43224 0.18956 D17 D20 D26 D23 D18 1 0.17127 0.11895 -0.10467 0.10217 0.10065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-9.82099273D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10588 0.12810 -0.72035 0.03336 0.45302 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.11008240 RMS(Int)= 0.00667667 Iteration 2 RMS(Cart)= 0.01289308 RMS(Int)= 0.00012019 Iteration 3 RMS(Cart)= 0.00012517 RMS(Int)= 0.00009956 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58531 0.00033 -0.00006 0.00706 0.00703 2.59234 R2 3.27622 0.00028 0.00015 -0.00628 -0.00613 3.27009 R3 2.04412 -0.00005 0.00005 -0.00099 -0.00094 2.04318 R4 2.68982 -0.00017 0.00001 -0.01181 -0.01178 2.67804 R5 2.04973 0.00001 -0.00007 0.00004 -0.00003 2.04970 R6 3.31718 0.00019 -0.00090 0.01124 0.01031 3.32750 R7 2.60537 0.00052 0.00029 0.00731 0.00758 2.61295 R8 2.74135 -0.00025 0.00089 -0.01696 -0.01607 2.72528 R9 2.04927 0.00001 -0.00009 0.00042 0.00033 2.04960 R10 2.60538 0.00057 0.00018 0.00513 0.00531 2.61069 R11 3.34808 0.00027 -0.00092 0.02066 0.01971 3.36779 R12 2.67855 -0.00007 0.00017 -0.00883 -0.00863 2.66992 R13 2.04736 0.00006 -0.00011 0.00110 0.00099 2.04835 R14 3.29822 -0.00010 0.00014 -0.00294 -0.00281 3.29541 R15 2.63126 0.00040 0.00015 0.00814 0.00830 2.63956 R16 3.35149 0.00013 -0.00074 -0.00337 -0.00410 3.34740 R17 2.60653 -0.00030 -0.00031 -0.00591 -0.00621 2.60032 R18 2.73688 -0.00008 0.00067 -0.00344 -0.00278 2.73410 R19 2.67879 0.00001 0.00028 0.00179 0.00207 2.68086 R20 2.04863 -0.00005 -0.00003 -0.00009 -0.00012 2.04851 R21 2.60665 -0.00031 -0.00029 -0.00715 -0.00743 2.59922 R22 3.31988 0.00003 -0.00088 -0.00704 -0.00791 3.31198 R23 3.29524 0.00024 0.00001 -0.00258 -0.00258 3.29266 R24 2.69002 0.00001 0.00017 0.00044 0.00061 2.69063 R25 2.05009 -0.00001 -0.00003 0.00068 0.00065 2.05074 R26 2.58422 0.00034 0.00025 0.00688 0.00712 2.59134 R27 2.04945 0.00004 0.00003 0.00030 0.00033 2.04978 R28 3.27892 -0.00004 -0.00010 -0.00207 -0.00217 3.27675 R29 2.04398 0.00002 -0.00001 0.00023 0.00022 2.04421 A1 1.94797 0.00024 -0.00135 0.00762 0.00628 1.95425 A2 2.24245 -0.00015 0.00089 -0.00595 -0.00513 2.23732 A3 2.09275 -0.00009 0.00047 -0.00161 -0.00121 2.09154 A4 1.97101 -0.00014 0.00071 -0.00178 -0.00114 1.96988 A5 2.15217 0.00019 -0.00112 0.01188 0.01061 2.16277 A6 2.15990 -0.00006 0.00037 -0.01050 -0.01027 2.14963 A7 1.60235 -0.00022 0.00124 -0.00692 -0.00569 1.59666 A8 1.92271 0.00012 -0.00086 0.00175 0.00087 1.92358 A9 2.13393 -0.00050 0.00068 0.01349 0.01417 2.14810 A10 2.22634 0.00038 0.00024 -0.01545 -0.01521 2.21112 A11 1.98064 0.00000 0.00021 -0.00078 -0.00054 1.98010 A12 2.16354 -0.00011 0.00024 -0.01352 -0.01328 2.15026 A13 2.13841 0.00012 -0.00037 0.01420 0.01383 2.15223 A14 2.21528 0.00041 0.00049 -0.02204 -0.02156 2.19371 A15 2.11780 -0.00051 0.00032 0.02107 0.02135 2.13915 A16 1.94988 0.00010 -0.00073 0.00033 -0.00070 1.94918 A17 1.95492 -0.00007 0.00035 0.00050 0.00053 1.95545 A18 2.14267 0.00016 -0.00044 0.01548 0.01490 2.15757 A19 2.18493 -0.00009 0.00019 -0.01740 -0.01729 2.16764 A20 2.35422 0.00002 0.00064 -0.00706 -0.00636 2.34786 A21 1.99770 -0.00005 0.00024 -0.00072 -0.00058 1.99712 A22 1.93113 0.00003 -0.00087 0.00751 0.00659 1.93772 A23 1.59049 -0.00008 0.00039 -0.00815 -0.00787 1.58263 A24 1.94906 0.00014 0.00036 0.01199 0.01229 1.96135 A25 2.09022 0.00002 -0.00047 -0.00449 -0.00493 2.08529 A26 2.24386 -0.00017 0.00011 -0.00754 -0.00741 2.23645 A27 1.95566 0.00003 -0.00065 -0.00448 -0.00524 1.95042 A28 2.14659 0.00002 -0.00060 0.00041 -0.00020 2.14639 A29 2.18066 -0.00005 0.00131 0.00439 0.00570 2.18635 A30 2.25121 -0.00010 0.00037 0.00046 0.00082 2.25203 A31 2.10998 -0.00003 -0.00100 -0.00992 -0.01093 2.09905 A32 1.92196 0.00012 0.00063 0.00945 0.01009 1.93205 A33 1.99826 -0.00012 0.00075 -0.00652 -0.00579 1.99247 A34 1.93124 0.00016 -0.00094 0.00678 0.00570 1.93693 A35 2.35360 -0.00004 0.00023 -0.00016 0.00017 2.35377 A36 1.59084 -0.00014 0.00104 -0.00747 -0.00675 1.58409 A37 1.98141 0.00003 -0.00049 -0.00484 -0.00533 1.97609 A38 2.14195 0.00002 -0.00063 0.00229 0.00166 2.14361 A39 2.15945 -0.00005 0.00117 0.00257 0.00374 2.16319 A40 1.97104 -0.00007 0.00004 -0.00175 -0.00173 1.96931 A41 2.15852 0.00002 0.00015 -0.00062 -0.00047 2.15805 A42 2.15359 0.00006 -0.00020 0.00233 0.00214 2.15573 A43 1.94861 -0.00005 -0.00011 0.00090 0.00076 1.94937 A44 2.24147 0.00009 -0.00061 -0.00009 -0.00068 2.24079 A45 2.09311 -0.00004 0.00071 -0.00081 -0.00009 2.09302 A46 1.60160 -0.00003 -0.00009 -0.00390 -0.00399 1.59761 D1 0.01327 0.00001 0.00318 0.00719 0.01042 0.02368 D2 3.13950 0.00000 0.00193 -0.02057 -0.01881 3.12069 D3 -3.12383 -0.00003 0.00060 -0.00834 -0.00764 -3.13147 D4 0.00240 -0.00004 -0.00065 -0.03610 -0.03686 -0.03446 D5 -0.01180 0.00000 -0.00323 -0.00694 -0.01019 -0.02199 D6 3.12574 0.00003 -0.00089 0.00707 0.00616 3.13189 D7 -0.00786 -0.00002 -0.00134 -0.00337 -0.00468 -0.01254 D8 3.09733 0.00006 0.00198 -0.00623 -0.00420 3.09312 D9 -3.13402 0.00000 -0.00007 0.02430 0.02408 -3.10993 D10 -0.02883 0.00007 0.00325 0.02144 0.02455 -0.00427 D11 0.00726 -0.00001 0.00245 0.00494 0.00741 0.01466 D12 3.12855 -0.00003 0.00513 -0.00542 -0.00038 3.12817 D13 -0.00116 0.00001 -0.00112 -0.00185 -0.00299 -0.00415 D14 -3.10695 -0.00005 -0.00440 0.00161 -0.00282 -3.10977 D15 -3.12110 0.00005 -0.00400 0.00876 0.00470 -3.11639 D16 0.05630 -0.00002 -0.00729 0.01222 0.00487 0.06118 D17 -2.61532 0.00001 -0.01407 -0.06000 -0.07406 -2.68938 D18 0.55100 -0.00002 -0.01817 -0.02495 -0.04311 0.50790 D19 0.50223 -0.00003 -0.01090 -0.07197 -0.08289 0.41934 D20 -2.61463 -0.00005 -0.01500 -0.03692 -0.05193 -2.66657 D21 -3.12193 0.00017 -0.00340 -0.01082 -0.01467 -3.13660 D22 0.05704 0.00002 -0.00804 0.02950 0.02152 0.07857 D23 -0.00308 0.00019 0.00039 -0.04276 -0.04243 -0.04551 D24 -3.10729 0.00003 -0.00425 -0.00244 -0.00624 -3.11353 D25 3.13212 -0.00015 0.00417 0.01232 0.01610 -3.13497 D26 0.01181 -0.00018 0.00063 0.04284 0.04348 0.05528 D27 -3.13280 -0.00007 -0.00306 0.03898 0.03584 -3.09696 D28 -0.01060 -0.00009 -0.00159 0.01951 0.01797 0.00737 D29 -0.02967 0.00010 0.00169 -0.00166 0.00023 -0.02944 D30 3.09253 0.00007 0.00317 -0.02112 -0.01764 3.07489 D31 3.10667 0.00001 0.00164 -0.00111 0.00047 3.10715 D32 -0.01606 0.00004 0.00020 0.01788 0.01796 0.00190 D33 -3.11025 -0.00003 -0.00054 0.00654 0.00607 -3.10419 D34 0.01936 -0.00004 0.00203 0.01336 0.01556 0.03493 D35 0.01666 -0.00005 0.00059 -0.00834 -0.00771 0.00895 D36 -3.13691 -0.00006 0.00316 -0.00152 0.00179 -3.13512 D37 0.01215 -0.00001 -0.00094 -0.02375 -0.02470 -0.01255 D38 -3.13792 0.00003 -0.00021 -0.02910 -0.02932 3.11595 D39 -0.00499 -0.00001 0.00143 0.02318 0.02464 0.01965 D40 -3.12227 0.00002 -0.00145 0.00939 0.00801 -3.11426 D41 -3.13717 -0.00006 0.00063 0.02908 0.02972 -3.10745 D42 0.02873 -0.00003 -0.00226 0.01530 0.01309 0.04182 D43 0.40525 -0.00011 -0.01061 -0.20427 -0.21490 0.19036 D44 -2.72662 -0.00018 -0.01039 -0.20156 -0.21199 -2.93860 D45 -2.74641 -0.00006 -0.00974 -0.21051 -0.22022 -2.96663 D46 0.40490 -0.00013 -0.00953 -0.20780 -0.21731 0.18760 D47 -0.00758 0.00004 -0.00133 -0.00977 -0.01104 -0.01862 D48 -3.13337 0.00005 -0.00472 -0.01881 -0.02358 3.12624 D49 3.10914 0.00001 0.00157 0.00426 0.00595 3.11509 D50 -0.01665 0.00002 -0.00182 -0.00478 -0.00659 -0.02324 D51 3.13803 0.00004 0.00101 -0.00035 0.00068 3.13870 D52 0.02473 -0.00003 -0.00120 -0.00118 -0.00237 0.02237 D53 -0.01245 0.00011 0.00081 -0.00291 -0.00210 -0.01456 D54 -3.12575 0.00003 -0.00140 -0.00374 -0.00514 -3.13089 D55 -3.13460 0.00000 -0.00032 0.00403 0.00373 -3.13087 D56 0.01504 -0.00005 -0.00015 0.00630 0.00617 0.02122 D57 -0.01738 0.00012 -0.00149 -0.03120 -0.03277 -0.05015 D58 3.10884 0.00011 0.00182 -0.02250 -0.02059 3.08825 D59 0.00199 -0.00012 -0.00128 -0.00337 -0.00465 -0.00266 D60 -3.13123 -0.00004 -0.00068 0.00187 0.00118 -3.13005 D61 3.11496 -0.00005 0.00092 -0.00254 -0.00161 3.11335 D62 -0.01826 0.00004 0.00152 0.00270 0.00422 -0.01404 D63 0.00968 0.00008 0.00113 0.00809 0.00923 0.01891 D64 -3.13281 0.00006 0.00070 0.00540 0.00610 -3.12670 D65 -3.14026 -0.00001 0.00054 0.00286 0.00339 -3.13687 D66 0.00044 -0.00002 0.00010 0.00016 0.00027 0.00071 D67 -0.01417 -0.00001 -0.00057 -0.00821 -0.00876 -0.02293 D68 3.12823 0.00000 -0.00017 -0.00577 -0.00593 3.12230 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.590173 0.001800 NO RMS Displacement 0.119224 0.001200 NO Predicted change in Energy=-8.878729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171834 -0.773207 -0.328108 2 6 0 5.970502 0.459470 0.239191 3 16 0 4.679454 -1.571330 -0.689049 4 6 0 3.749527 -0.230773 -0.026714 5 6 0 4.598511 0.765362 0.419191 6 1 0 6.771881 1.116802 0.558840 7 6 0 2.307697 -0.205802 -0.009144 8 6 0 1.521381 0.930017 0.005719 9 6 0 0.143043 0.620362 0.027484 10 16 0 -1.322909 1.564352 -0.002476 11 6 0 -2.299578 0.086582 0.004376 12 6 0 -1.526889 -1.051992 0.012356 13 6 0 -3.742847 0.187079 0.017730 14 6 0 -0.141654 -0.747065 0.038929 15 1 0 1.918728 1.936005 -0.065205 16 1 0 4.250423 1.676836 0.892911 17 16 0 1.323640 -1.688998 0.079388 18 6 0 -4.535874 1.294141 -0.175614 19 6 0 -5.928332 1.008493 -0.093584 20 6 0 -6.186193 -0.314553 0.158322 21 16 0 -4.724249 -1.231052 0.329888 22 1 0 -4.130763 2.277133 -0.393058 23 1 0 -6.703924 1.754495 -0.229627 24 1 0 -1.947669 -2.050825 -0.007438 25 1 0 7.110414 -1.254490 -0.565663 26 1 0 -7.145272 -0.805124 0.256736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371807 0.000000 3 S 1.730456 2.579260 0.000000 4 C 2.500529 2.340912 1.760836 0.000000 5 C 2.324005 1.417155 2.587446 1.382711 0.000000 6 H 2.172296 1.084652 3.627883 3.360574 2.206026 7 C 3.918577 3.731005 2.819959 1.442154 2.524770 8 C 4.963782 4.480023 4.088137 2.512592 3.109148 9 C 6.197968 5.833523 5.088807 3.705954 4.475003 10 S 7.857569 7.380584 6.806779 5.380769 5.989942 11 C 8.521421 8.281812 7.206691 6.057504 6.943806 12 C 7.711289 7.651590 6.267405 5.340084 6.402250 13 C 9.967079 9.719691 8.632884 7.504149 8.371012 14 C 6.324202 6.233320 4.944941 3.925832 4.990110 15 H 5.049540 4.323157 4.506904 2.836941 2.964166 16 H 3.344461 2.206355 3.638303 2.176139 1.084601 17 S 4.950729 5.121990 3.444681 2.832421 4.106596 18 C 10.906520 10.547638 9.664202 8.425877 9.168990 19 C 12.232885 11.916141 10.933215 9.757111 10.542129 20 C 12.376099 12.181580 10.970862 9.937796 10.841776 21 S 10.925531 10.827917 9.464864 8.540059 9.534543 22 H 10.744873 10.282956 9.618638 8.277849 8.896371 23 H 13.121894 12.749037 11.868170 10.642232 11.364171 24 H 8.225659 8.310225 6.679316 5.980887 7.139005 25 H 1.081202 2.210169 2.454624 3.554437 3.370371 26 H 13.329980 13.176609 11.887208 10.913609 11.849441 6 7 8 9 10 6 H 0.000000 7 C 4.690504 0.000000 8 C 5.282858 1.381520 0.000000 9 C 6.668605 2.317243 1.412861 0.000000 10 S 8.126562 4.039157 2.914178 1.743855 0.000000 11 C 9.146593 4.616563 3.912942 2.500370 1.771365 12 C 8.594876 3.926900 3.635980 2.363401 2.624325 13 C 10.569612 6.063345 5.316408 3.909983 2.784491 14 C 7.179225 2.508903 2.362074 1.396796 2.596099 15 H 4.961212 2.177562 1.083940 2.211914 3.263475 16 H 2.604418 2.851704 2.965219 4.328473 5.645920 17 S 6.147010 1.782155 2.627502 2.594156 4.194665 18 C 11.332969 7.007995 6.070898 4.731542 3.228952 19 C 12.717421 8.325491 7.450788 6.084973 4.639741 20 C 13.043040 8.496236 7.808901 6.399251 5.216098 21 S 11.735666 7.114376 6.616888 5.216293 4.415186 22 H 11.005459 6.911304 5.824129 4.602952 2.923124 23 H 13.513906 9.225003 8.269872 6.945021 5.389162 24 H 9.294358 4.638130 4.573827 3.392275 3.668767 25 H 2.646156 4.947277 6.027921 7.239555 8.909769 26 H 14.052481 9.475679 8.842205 7.429946 6.291384 11 12 13 14 15 11 C 0.000000 12 C 1.376031 0.000000 13 C 1.446825 2.538857 0.000000 14 C 2.313611 1.418648 3.720439 0.000000 15 H 4.606443 4.561405 5.926133 3.384506 0.000000 16 H 6.798597 6.449745 8.177878 5.088706 2.534158 17 S 4.035594 2.921606 5.403032 1.742401 3.676368 18 C 2.547864 3.820165 1.375448 4.849919 6.487377 19 C 3.745313 4.861021 2.337404 6.048569 7.901736 20 C 3.910292 4.719559 2.498268 6.061169 8.414554 21 S 2.778695 3.218075 1.752624 4.617259 7.369905 22 H 2.882656 4.245892 2.165075 5.024478 6.067965 23 H 4.715395 5.893778 3.359457 7.028037 8.626129 24 H 2.166214 1.084027 2.869061 2.227920 5.554023 25 H 9.522151 8.658990 10.964111 7.294896 6.114190 26 H 4.933515 5.629111 3.552195 7.007244 9.474889 16 17 18 19 20 16 H 0.000000 17 S 4.533952 0.000000 18 C 8.859301 6.580125 0.000000 19 C 10.248264 7.739346 1.423820 0.000000 20 C 10.650268 7.634980 2.328726 1.371277 0.000000 21 S 9.450797 6.070373 2.582172 2.577732 1.733979 22 H 8.500492 6.760467 1.085206 2.220448 3.353454 23 H 11.011986 8.740418 2.217044 1.084698 2.167836 24 H 7.288514 3.292403 4.232715 5.021207 4.583361 25 H 4.347374 5.838805 11.928272 13.242086 13.349434 26 H 11.680185 8.516757 3.376803 2.211984 1.081747 21 22 23 24 25 21 S 0.000000 22 H 3.630735 0.000000 23 H 3.625694 2.630782 0.000000 24 H 2.914655 4.862697 6.095226 0.000000 25 H 11.868522 11.784151 14.142236 9.110139 0.000000 26 H 2.459292 4.360024 2.642535 5.351321 14.286457 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.202176 -0.191501 -0.145923 2 6 0 5.908031 1.046607 0.366349 3 16 0 4.773572 -1.098014 -0.508971 4 6 0 3.743226 0.204153 0.076941 5 6 0 4.515132 1.269728 0.501914 6 1 0 6.657321 1.766368 0.677764 7 6 0 2.302768 0.136332 0.059962 8 6 0 1.445459 1.218549 0.010704 9 6 0 0.089586 0.821332 0.012891 10 16 0 -1.432351 1.666504 -0.089204 11 6 0 -2.312587 0.129948 -0.045448 12 6 0 -1.469285 -0.955013 0.026423 13 6 0 -3.759190 0.137182 -0.069719 14 6 0 -0.107478 -0.560191 0.072873 15 1 0 1.779503 2.244656 -0.091490 16 1 0 4.097490 2.174415 0.930255 17 16 0 1.413400 -1.402947 0.185357 18 6 0 -4.615988 1.182217 -0.325954 19 6 0 -5.989034 0.810361 -0.264864 20 6 0 -6.168361 -0.515849 0.034150 21 16 0 -4.655830 -1.328377 0.276496 22 1 0 -4.268952 2.180218 -0.573401 23 1 0 -6.806878 1.498719 -0.448888 24 1 0 -1.824824 -1.979021 0.037164 25 1 0 7.175368 -0.619818 -0.341981 26 1 0 -7.096402 -1.063333 0.129951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2763258 0.1100360 0.1021774 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1605.1391828735 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 0.000184 -0.000231 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.02984461 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002843948 0.003103621 -0.000033656 2 6 0.002487308 -0.003692062 0.000177601 3 16 -0.002783358 0.002578076 0.001789987 4 6 0.004002968 0.000160287 0.001142353 5 6 -0.001755662 -0.001768854 -0.000408706 6 1 0.000858236 -0.000487071 -0.001206112 7 6 -0.004151703 0.000643058 0.002882038 8 6 -0.000815190 -0.001033236 -0.003852914 9 6 -0.000426395 -0.003854362 0.000313104 10 16 0.001123352 -0.001541769 0.001145181 11 6 -0.004963518 0.002344926 -0.000287697 12 6 0.003746661 0.000016622 0.001170777 13 6 0.004914900 -0.002055227 0.000443074 14 6 -0.002215186 0.002380568 0.000600470 15 1 0.001382590 -0.000985962 0.000186814 16 1 -0.001263272 -0.000749569 -0.000222937 17 16 0.003302506 0.004168081 -0.003266970 18 6 -0.002767021 0.000716608 -0.000801262 19 6 -0.000663771 -0.002557346 -0.000281170 20 6 -0.001082450 0.003594753 0.000126103 21 16 -0.002050059 -0.000303565 -0.000833363 22 1 -0.000642503 -0.000022114 0.000240220 23 1 -0.000117077 -0.000315957 0.000032053 24 1 0.000645179 -0.000146091 0.000445855 25 1 0.000317325 -0.000371883 0.000153199 26 1 0.000072192 0.000178468 0.000345955 ------------------------------------------------------------------- Cartesian Forces: Max 0.004963518 RMS 0.001992865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005614992 RMS 0.001613348 Search for a local minimum. Step number 41 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 31 30 33 32 35 36 37 38 39 41 40 DE= 9.68D-04 DEPred=-8.88D-05 R=-1.09D+01 Trust test=-1.09D+01 RLast= 4.74D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95821. Iteration 1 RMS(Cart)= 0.10982378 RMS(Int)= 0.00597238 Iteration 2 RMS(Cart)= 0.00958877 RMS(Int)= 0.00002886 Iteration 3 RMS(Cart)= 0.00006585 RMS(Int)= 0.00000404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59234 -0.00311 -0.00673 0.00000 -0.00674 2.58560 R2 3.27009 0.00123 0.00587 0.00000 0.00587 3.27596 R3 2.04318 0.00041 0.00091 0.00000 0.00091 2.04408 R4 2.67804 0.00469 0.01129 0.00000 0.01129 2.68933 R5 2.04970 -0.00002 0.00003 0.00000 0.00003 2.04973 R6 3.32750 -0.00242 -0.00988 0.00000 -0.00988 3.31762 R7 2.61295 -0.00174 -0.00726 0.00000 -0.00726 2.60568 R8 2.72528 0.00471 0.01540 0.00000 0.01540 2.74067 R9 2.04960 -0.00032 -0.00031 0.00000 -0.00031 2.04929 R10 2.61069 -0.00077 -0.00509 0.00000 -0.00509 2.60561 R11 3.36779 -0.00403 -0.01888 0.00000 -0.01888 3.34890 R12 2.66992 0.00335 0.00827 0.00000 0.00827 2.67819 R13 2.04835 -0.00042 -0.00095 0.00000 -0.00095 2.04740 R14 3.29541 0.00095 0.00269 0.00000 0.00269 3.29810 R15 2.63956 -0.00364 -0.00795 0.00000 -0.00795 2.63161 R16 3.34740 0.00096 0.00393 0.00000 0.00393 3.35132 R17 2.60032 0.00325 0.00595 0.00000 0.00595 2.60627 R18 2.73410 0.00227 0.00266 0.00000 0.00266 2.73676 R19 2.68086 -0.00008 -0.00198 0.00000 -0.00198 2.67888 R20 2.04851 -0.00012 0.00011 0.00000 0.00011 2.04863 R21 2.59922 0.00362 0.00712 0.00000 0.00712 2.60634 R22 3.31198 0.00187 0.00758 0.00000 0.00758 3.31955 R23 3.29266 0.00050 0.00247 0.00000 0.00247 3.29513 R24 2.69063 0.00045 -0.00058 0.00000 -0.00058 2.69005 R25 2.05074 -0.00031 -0.00062 0.00000 -0.00062 2.05012 R26 2.59134 -0.00354 -0.00682 0.00000 -0.00682 2.58451 R27 2.04978 -0.00014 -0.00032 0.00000 -0.00032 2.04946 R28 3.27675 0.00100 0.00208 0.00000 0.00208 3.27883 R29 2.04421 -0.00011 -0.00021 0.00000 -0.00021 2.04399 A1 1.95425 -0.00191 -0.00602 0.00000 -0.00602 1.94824 A2 2.23732 0.00104 0.00492 0.00000 0.00492 2.24224 A3 2.09154 0.00087 0.00116 0.00000 0.00117 2.09270 A4 1.96988 0.00018 0.00109 0.00000 0.00109 1.97097 A5 2.16277 -0.00140 -0.01016 0.00000 -0.01016 2.15262 A6 2.14963 0.00124 0.00984 0.00000 0.00985 2.15947 A7 1.59666 0.00261 0.00545 0.00000 0.00545 1.60211 A8 1.92358 -0.00167 -0.00083 0.00000 -0.00083 1.92275 A9 2.14810 -0.00276 -0.01357 0.00000 -0.01357 2.13452 A10 2.21112 0.00443 0.01458 0.00000 0.01458 2.22570 A11 1.98010 0.00080 0.00052 0.00000 0.00052 1.98062 A12 2.15026 0.00108 0.01272 0.00000 0.01272 2.16299 A13 2.15223 -0.00188 -0.01325 0.00000 -0.01325 2.13898 A14 2.19371 0.00561 0.02066 0.00000 0.02066 2.21438 A15 2.13915 -0.00400 -0.02045 0.00000 -0.02045 2.11869 A16 1.94918 -0.00158 0.00067 0.00000 0.00068 1.94987 A17 1.95545 0.00054 -0.00051 0.00000 -0.00049 1.95495 A18 2.15757 -0.00193 -0.01428 0.00000 -0.01427 2.14330 A19 2.16764 0.00148 0.01657 0.00000 0.01658 2.18421 A20 2.34786 0.00123 0.00609 0.00000 0.00609 2.35395 A21 1.99712 0.00029 0.00056 0.00000 0.00056 1.99768 A22 1.93772 -0.00152 -0.00631 0.00000 -0.00631 1.93141 A23 1.58263 0.00262 0.00754 0.00000 0.00754 1.59017 A24 1.96135 -0.00435 -0.01177 0.00000 -0.01177 1.94958 A25 2.08529 0.00216 0.00472 0.00000 0.00472 2.09002 A26 2.23645 0.00219 0.00710 0.00000 0.00710 2.24355 A27 1.95042 0.00174 0.00503 0.00000 0.00503 1.95545 A28 2.14639 -0.00019 0.00019 0.00000 0.00019 2.14658 A29 2.18635 -0.00154 -0.00546 0.00000 -0.00546 2.18089 A30 2.25203 0.00057 -0.00078 0.00000 -0.00078 2.25125 A31 2.09905 0.00318 0.01047 0.00000 0.01047 2.10952 A32 1.93205 -0.00375 -0.00966 0.00000 -0.00966 1.92238 A33 1.99247 0.00152 0.00555 0.00000 0.00555 1.99802 A34 1.93693 -0.00173 -0.00546 0.00000 -0.00546 1.93148 A35 2.35377 0.00022 -0.00016 0.00000 -0.00017 2.35361 A36 1.58409 0.00261 0.00646 0.00000 0.00648 1.59057 A37 1.97609 0.00164 0.00510 0.00000 0.00510 1.98119 A38 2.14361 -0.00023 -0.00159 0.00000 -0.00159 2.14202 A39 2.16319 -0.00140 -0.00359 0.00000 -0.00359 2.15961 A40 1.96931 0.00061 0.00166 0.00000 0.00166 1.97097 A41 2.15805 0.00001 0.00045 0.00000 0.00045 2.15850 A42 2.15573 -0.00062 -0.00205 0.00000 -0.00205 2.15368 A43 1.94937 -0.00015 -0.00073 0.00000 -0.00073 1.94864 A44 2.24079 0.00001 0.00065 0.00000 0.00065 2.24144 A45 2.09302 0.00014 0.00008 0.00000 0.00008 2.09310 A46 1.59761 0.00166 0.00382 0.00000 0.00383 1.60144 D1 0.02368 -0.00040 -0.00998 0.00000 -0.00998 0.01370 D2 3.12069 0.00018 0.01802 0.00000 0.01803 3.13872 D3 -3.13147 -0.00002 0.00732 0.00000 0.00732 -3.12415 D4 -0.03446 0.00056 0.03532 0.00000 0.03533 0.00087 D5 -0.02199 0.00042 0.00977 0.00000 0.00977 -0.01222 D6 3.13189 0.00007 -0.00590 0.00000 -0.00590 3.12599 D7 -0.01254 0.00005 0.00448 0.00000 0.00448 -0.00806 D8 3.09312 0.00018 0.00403 0.00000 0.00403 3.09715 D9 -3.10993 -0.00044 -0.02308 0.00000 -0.02307 -3.13301 D10 -0.00427 -0.00032 -0.02353 0.00000 -0.02352 -0.02780 D11 0.01466 -0.00038 -0.00710 0.00000 -0.00710 0.00756 D12 3.12817 -0.00014 0.00036 0.00000 0.00037 3.12853 D13 -0.00415 0.00025 0.00286 0.00000 0.00287 -0.00129 D14 -3.10977 0.00006 0.00270 0.00000 0.00270 -3.10706 D15 -3.11639 0.00015 -0.00451 0.00000 -0.00450 -3.12090 D16 0.06118 -0.00005 -0.00467 0.00000 -0.00467 0.05651 D17 -2.68938 0.00052 0.07096 0.00000 0.07096 -2.61842 D18 0.50790 -0.00037 0.04130 0.00000 0.04130 0.54920 D19 0.41934 0.00067 0.07942 0.00000 0.07942 0.49876 D20 -2.66657 -0.00022 0.04976 0.00000 0.04976 -2.61680 D21 -3.13660 0.00111 0.01406 0.00000 0.01407 -3.12253 D22 0.07857 -0.00026 -0.02062 0.00000 -0.02062 0.05794 D23 -0.04551 0.00182 0.04066 0.00000 0.04066 -0.00485 D24 -3.11353 0.00045 0.00598 0.00000 0.00596 -3.10756 D25 -3.13497 -0.00076 -0.01542 0.00000 -0.01541 3.13281 D26 0.05528 -0.00176 -0.04166 0.00000 -0.04166 0.01362 D27 -3.09696 -0.00103 -0.03434 0.00000 -0.03434 -3.13130 D28 0.00737 -0.00088 -0.01722 0.00000 -0.01723 -0.00985 D29 -0.02944 0.00018 -0.00022 0.00000 -0.00023 -0.02967 D30 3.07489 0.00033 0.01690 0.00000 0.01689 3.09178 D31 3.10715 -0.00010 -0.00045 0.00000 -0.00045 3.10669 D32 0.00190 -0.00026 -0.01720 0.00000 -0.01720 -0.01530 D33 -3.10419 -0.00026 -0.00582 0.00000 -0.00582 -3.11000 D34 0.03493 -0.00052 -0.01491 0.00000 -0.01492 0.02001 D35 0.00895 -0.00010 0.00738 0.00000 0.00738 0.01633 D36 -3.13512 -0.00036 -0.00171 0.00000 -0.00172 -3.13684 D37 -0.01255 0.00063 0.02367 0.00000 0.02367 0.01112 D38 3.11595 0.00075 0.02809 0.00000 0.02809 -3.13914 D39 0.01965 -0.00079 -0.02361 0.00000 -0.02361 -0.00396 D40 -3.11426 -0.00020 -0.00767 0.00000 -0.00768 -3.12194 D41 -3.10745 -0.00091 -0.02848 0.00000 -0.02848 -3.13593 D42 0.04182 -0.00033 -0.01254 0.00000 -0.01254 0.02928 D43 0.19036 0.00029 0.20592 0.00000 0.20592 0.39627 D44 -2.93860 0.00005 0.20313 0.00000 0.20313 -2.73547 D45 -2.96663 0.00038 0.21101 0.00000 0.21101 -2.75562 D46 0.18760 0.00014 0.20823 0.00000 0.20823 0.39582 D47 -0.01862 0.00053 0.01058 0.00000 0.01057 -0.00804 D48 3.12624 0.00088 0.02259 0.00000 0.02259 -3.13435 D49 3.11509 -0.00006 -0.00570 0.00000 -0.00570 3.10938 D50 -0.02324 0.00028 0.00632 0.00000 0.00632 -0.01692 D51 3.13870 0.00008 -0.00065 0.00000 -0.00065 3.13805 D52 0.02237 -0.00011 0.00227 0.00000 0.00227 0.02463 D53 -0.01456 0.00034 0.00201 0.00000 0.00201 -0.01254 D54 -3.13089 0.00015 0.00493 0.00000 0.00493 -3.12596 D55 -3.13087 -0.00035 -0.00358 0.00000 -0.00358 -3.13444 D56 0.02122 -0.00057 -0.00592 0.00000 -0.00592 0.01530 D57 -0.05015 0.00121 0.03140 0.00000 0.03140 -0.01875 D58 3.08825 0.00087 0.01973 0.00000 0.01973 3.10798 D59 -0.00266 0.00015 0.00446 0.00000 0.00446 0.00180 D60 -3.13005 -0.00018 -0.00113 0.00000 -0.00113 -3.13118 D61 3.11335 0.00037 0.00154 0.00000 0.00154 3.11489 D62 -0.01404 0.00004 -0.00404 0.00000 -0.00404 -0.01808 D63 0.01891 -0.00056 -0.00884 0.00000 -0.00884 0.01006 D64 -3.12670 -0.00030 -0.00585 0.00000 -0.00585 -3.13255 D65 -3.13687 -0.00022 -0.00325 0.00000 -0.00325 -3.14012 D66 0.00071 0.00003 -0.00025 0.00000 -0.00026 0.00045 D67 -0.02293 0.00060 0.00839 0.00000 0.00839 -0.01454 D68 3.12230 0.00037 0.00568 0.00000 0.00568 3.12798 Item Value Threshold Converged? Maximum Force 0.005615 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.566303 0.001800 NO RMS Displacement 0.114259 0.001200 NO Predicted change in Energy=-3.595412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.172294 -0.765871 -0.407441 2 6 0 6.004232 0.396024 0.295299 3 16 0 4.651433 -1.476581 -0.840013 4 6 0 3.761076 -0.192580 -0.039536 5 6 0 4.635461 0.720769 0.510485 6 1 0 6.830345 0.995424 0.662399 7 6 0 2.311543 -0.148237 -0.023328 8 6 0 1.518771 0.978720 0.028089 9 6 0 0.138867 0.656660 0.054532 10 16 0 -1.340574 1.581155 0.105204 11 6 0 -2.310303 0.097763 0.039799 12 6 0 -1.516316 -1.029135 -0.002906 13 6 0 -3.755983 0.183361 0.047632 14 6 0 -0.135662 -0.707918 0.011391 15 1 0 1.924575 1.983128 0.010009 16 1 0 4.299576 1.580301 1.080033 17 16 0 1.342464 -1.631943 -0.031492 18 6 0 -4.564659 1.239807 -0.315964 19 6 0 -5.954644 0.963238 -0.182417 20 6 0 -6.204577 -0.298190 0.283249 21 16 0 -4.736137 -1.171967 0.584422 22 1 0 -4.170425 2.177667 -0.692733 23 1 0 -6.735669 1.673404 -0.431148 24 1 0 -1.919758 -2.033503 -0.063920 25 1 0 7.095401 -1.250582 -0.695475 26 1 0 -7.160451 -0.768993 0.469211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368243 0.000000 3 S 1.733565 2.574034 0.000000 4 C 2.505591 2.343143 1.755607 0.000000 5 C 2.326917 1.423131 2.579234 1.378868 0.000000 6 H 2.163272 1.084668 3.621561 3.365186 2.217213 7 C 3.928666 3.746158 2.811860 1.450302 2.537857 8 C 4.988844 4.531037 4.073779 2.530701 3.164332 9 C 6.216049 5.876088 5.070915 3.721620 4.520106 10 S 7.887618 7.442234 6.793183 5.403140 6.051240 11 C 8.538170 8.323805 7.191550 6.078835 6.989514 12 C 7.703745 7.660199 6.240360 5.343411 6.416392 13 C 9.983929 9.765673 8.615566 7.526959 8.421364 14 C 6.322112 6.244806 4.922602 3.930997 5.005382 15 H 5.076847 4.386786 4.486410 2.847612 3.031984 16 H 3.350250 2.219048 3.626970 2.164839 1.084435 17 S 4.921248 5.094265 3.409857 2.814519 4.083237 18 C 10.923062 10.620126 9.622357 8.452575 9.251736 19 C 12.251657 11.981848 10.902937 9.785272 10.615518 20 C 12.404947 12.228536 10.977398 9.971439 10.890194 21 S 10.960957 10.858072 9.499909 8.576197 9.561106 22 H 10.757214 10.376614 9.549890 8.303822 9.006326 23 H 13.136444 12.824372 11.821830 10.668502 11.449750 24 H 8.197939 8.295858 6.640258 5.971722 7.133501 25 H 1.081681 2.209885 2.458647 3.559121 3.375184 26 H 13.361535 13.217276 11.905265 10.948554 11.889685 6 7 8 9 10 6 H 0.000000 7 C 4.711449 0.000000 8 C 5.349341 1.378827 0.000000 9 C 6.727566 2.318285 1.417236 0.000000 10 S 8.210814 4.042929 2.923137 1.745281 0.000000 11 C 9.205698 4.628818 3.929126 2.512173 1.773444 12 C 8.614420 3.927964 3.639258 2.363225 2.618432 13 C 10.635212 6.076995 5.334418 3.923508 2.791298 14 C 7.200725 2.510630 2.362663 1.392587 2.588526 15 H 5.046559 2.166465 1.083438 2.224916 3.291176 16 H 2.630835 2.856138 3.033375 4.383637 5.723774 17 S 6.123838 1.772164 2.617288 2.587228 4.188243 18 C 11.439539 7.021002 6.098743 4.753997 3.269347 19 C 12.812912 8.342094 7.476395 6.105818 4.664139 20 C 13.104442 8.522956 7.832350 6.418982 5.217486 21 S 11.768058 7.147529 6.637683 5.233576 4.397633 22 H 11.146795 6.919093 5.858670 4.630536 3.000098 23 H 13.626895 9.237789 8.296341 6.966269 5.422475 24 H 9.287962 4.632470 4.572246 3.389534 3.664670 25 H 2.637919 4.955022 6.049143 7.252134 8.934511 26 H 14.102938 9.505083 8.864422 7.448791 6.287023 11 12 13 14 15 11 C 0.000000 12 C 1.379180 0.000000 13 C 1.448234 2.547314 0.000000 14 C 2.319265 1.417600 3.728594 0.000000 15 H 4.635696 4.573142 5.958970 3.389145 0.000000 16 H 6.853504 6.465796 8.240712 5.103850 2.635878 17 S 4.042236 2.921783 5.412555 1.743708 3.661873 18 C 2.552049 3.812939 1.379216 4.849413 6.539797 19 C 3.752286 4.868319 2.344193 6.057299 7.947282 20 C 3.921915 4.753520 2.506594 6.088802 8.447614 21 S 2.791684 3.276065 1.756632 4.659192 7.392540 22 H 2.884902 4.219447 2.167293 5.010160 6.138462 23 H 4.721049 5.893111 3.365707 7.030407 8.677003 24 H 2.169234 1.084086 2.880738 2.223925 5.560367 25 H 9.530264 8.642359 10.970913 7.285768 6.139383 26 H 4.945664 5.669817 3.560211 7.039956 9.503827 16 17 18 19 20 16 H 0.000000 17 S 4.505388 0.000000 18 C 8.979945 6.574342 0.000000 19 C 10.350052 7.746323 1.423511 0.000000 20 C 10.700506 7.670448 2.326761 1.367666 0.000000 21 S 9.458580 6.127015 2.580068 2.575248 1.735081 22 H 8.674127 6.733670 1.084876 2.217813 3.349653 23 H 11.138626 8.737349 2.216880 1.084529 2.163239 24 H 7.283428 3.287003 4.215873 5.027405 4.635894 25 H 4.356944 5.803671 11.929085 13.246430 13.369905 26 H 11.714287 8.561246 3.374894 2.208894 1.081634 21 22 23 24 25 21 S 0.000000 22 H 3.629214 0.000000 23 H 3.622933 2.627391 0.000000 24 H 3.015723 4.816104 6.088433 0.000000 25 H 11.900824 11.775896 14.139238 9.071103 0.000000 26 H 2.460276 4.355820 2.637497 5.417386 14.311454 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.211843 -0.224107 -0.152869 2 6 0 5.945737 0.959624 0.479632 3 16 0 4.755335 -1.051435 -0.599365 4 6 0 3.757570 0.213182 0.098751 5 6 0 4.552323 1.207496 0.628830 6 1 0 6.718691 1.628499 0.842472 7 6 0 2.308503 0.166154 0.061734 8 6 0 1.446469 1.241633 0.024267 9 6 0 0.089012 0.834388 0.019735 10 16 0 -1.445390 1.664437 -0.031578 11 6 0 -2.318734 0.121059 -0.050537 12 6 0 -1.455825 -0.953833 -0.004337 13 6 0 -3.766176 0.114958 -0.098010 14 6 0 -0.099132 -0.545269 0.040922 15 1 0 1.790063 2.267497 -0.033920 16 1 0 4.142561 2.072320 1.138902 17 16 0 1.433631 -1.374529 0.099936 18 6 0 -4.623812 1.097645 -0.546366 19 6 0 -5.998232 0.740648 -0.446833 20 6 0 -6.187712 -0.508274 0.077381 21 16 0 -4.680901 -1.270240 0.476675 22 1 0 -4.273902 2.037860 -0.959300 23 1 0 -6.811378 1.385929 -0.760853 24 1 0 -1.794031 -1.983605 -0.025000 25 1 0 7.173407 -0.663486 -0.381722 26 1 0 -7.119217 -1.028565 0.254944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2879956 0.1090819 0.1020669 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.7514789440 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 8.10D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Lowest energy guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000006 -0.000010 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000178 0.000221 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03081466 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070604 -0.000013179 0.000009604 2 6 0.000250916 0.000216495 0.000055465 3 16 -0.000380378 -0.000369457 -0.000200352 4 6 -0.000319204 -0.000140050 0.000361811 5 6 0.000327132 0.000002322 0.000210879 6 1 -0.000031932 0.000033391 0.000049624 7 6 0.000372294 -0.000007125 0.000081100 8 6 -0.000357477 0.000252714 -0.000550402 9 6 -0.000090134 0.000302151 0.000226132 10 16 0.000160786 0.000051583 -0.000097117 11 6 -0.000067328 -0.000126368 0.000039916 12 6 -0.000164687 0.000186699 0.000230339 13 6 0.000042611 0.000140326 0.000082723 14 6 -0.000155435 -0.000148012 0.000066333 15 1 -0.000025555 0.000056417 0.000076991 16 1 0.000040917 0.000071805 -0.000088475 17 16 0.000312561 -0.000338658 -0.000435786 18 6 0.000166886 -0.000288364 -0.000138039 19 6 0.000035494 0.000306201 0.000162131 20 6 -0.000089538 -0.000128261 -0.000015828 21 16 -0.000089158 -0.000101258 -0.000135248 22 1 -0.000059736 0.000003960 -0.000006415 23 1 -0.000021788 0.000020009 -0.000028228 24 1 0.000071631 0.000022368 0.000048810 25 1 -0.000013354 0.000050672 -0.000022609 26 1 0.000013873 -0.000056381 0.000016640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550402 RMS 0.000184383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649047 RMS 0.000143175 Search for a local minimum. Step number 42 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 31 30 33 32 35 36 37 38 39 41 40 42 ITU= 0 -1 1 -1 1 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00201 0.01287 0.01493 0.01592 Eigenvalues --- 0.01657 0.01705 0.01725 0.01751 0.01860 Eigenvalues --- 0.01969 0.01975 0.02020 0.02046 0.02103 Eigenvalues --- 0.02184 0.02201 0.02257 0.02896 0.03137 Eigenvalues --- 0.03669 0.03870 0.04265 0.13238 0.13933 Eigenvalues --- 0.15464 0.15790 0.15986 0.15993 0.16008 Eigenvalues --- 0.16017 0.16263 0.20154 0.21751 0.22152 Eigenvalues --- 0.23204 0.23647 0.23823 0.24408 0.24674 Eigenvalues --- 0.24932 0.25016 0.25321 0.26604 0.27478 Eigenvalues --- 0.28623 0.28778 0.30225 0.30343 0.30869 Eigenvalues --- 0.31156 0.35382 0.35409 0.35444 0.35459 Eigenvalues --- 0.35489 0.35518 0.35805 0.35823 0.37621 Eigenvalues --- 0.38509 0.39988 0.41173 0.41390 0.41657 Eigenvalues --- 0.42421 0.45258 0.46769 0.47209 0.48157 Eigenvalues --- 0.49960 0.50457 RFO step: Lambda=-1.75859826D-04 EMin= 2.37546413D-04 Quartic linear search produced a step of 0.00376. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.09442825 RMS(Int)= 0.00445503 Iteration 2 RMS(Cart)= 0.00615948 RMS(Int)= 0.00003867 Iteration 3 RMS(Cart)= 0.00002489 RMS(Int)= 0.00003709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58560 0.00018 0.00000 -0.00138 -0.00136 2.58424 R2 3.27596 0.00031 0.00000 0.00497 0.00497 3.28093 R3 2.04408 -0.00003 0.00000 -0.00051 -0.00051 2.04357 R4 2.68933 0.00003 0.00000 0.00203 0.00204 2.69137 R5 2.04973 0.00001 0.00000 0.00043 0.00043 2.05016 R6 3.31762 0.00008 0.00000 -0.00112 -0.00113 3.31648 R7 2.60568 0.00042 0.00000 0.00251 0.00251 2.60820 R8 2.74067 -0.00006 0.00000 0.00076 0.00075 2.74143 R9 2.04929 0.00000 0.00000 0.00052 0.00052 2.04981 R10 2.60561 0.00051 0.00000 0.00461 0.00464 2.61024 R11 3.34890 0.00008 0.00000 -0.00383 -0.00380 3.34511 R12 2.67819 0.00006 0.00000 0.00049 0.00048 2.67866 R13 2.04740 0.00004 0.00000 0.00093 0.00093 2.04833 R14 3.29810 -0.00005 0.00000 0.00023 0.00018 3.29829 R15 2.63161 0.00023 0.00000 -0.00123 -0.00129 2.63031 R16 3.35132 0.00017 0.00000 0.00590 0.00592 3.35725 R17 2.60627 -0.00015 0.00000 0.00183 0.00188 2.60815 R18 2.73676 -0.00001 0.00000 -0.00225 -0.00226 2.73451 R19 2.67888 0.00000 0.00000 -0.00279 -0.00277 2.67610 R20 2.04863 -0.00005 0.00000 0.00001 0.00001 2.04863 R21 2.60634 -0.00014 0.00000 0.00128 0.00129 2.60763 R22 3.31955 0.00010 0.00000 0.00639 0.00638 3.32594 R23 3.29513 0.00025 0.00000 0.00343 0.00342 3.29855 R24 2.69005 0.00003 0.00000 -0.00120 -0.00119 2.68886 R25 2.05012 -0.00002 0.00000 0.00007 0.00007 2.05019 R26 2.58451 0.00018 0.00000 -0.00118 -0.00119 2.58333 R27 2.04946 0.00003 0.00000 0.00001 0.00001 2.04947 R28 3.27883 0.00001 0.00000 0.00104 0.00102 3.27985 R29 2.04399 0.00002 0.00000 0.00021 0.00021 2.04421 A1 1.94824 0.00015 0.00000 0.00423 0.00425 1.95248 A2 2.24224 -0.00010 0.00000 -0.00041 -0.00042 2.24182 A3 2.09270 -0.00005 0.00000 -0.00384 -0.00385 2.08886 A4 1.97097 -0.00012 0.00000 -0.00403 -0.00408 1.96689 A5 2.15262 0.00013 0.00000 0.00202 0.00194 2.15455 A6 2.15947 0.00000 0.00000 0.00234 0.00225 2.16173 A7 1.60211 -0.00010 0.00000 -0.00282 -0.00284 1.59927 A8 1.92275 0.00004 0.00000 0.00133 0.00132 1.92407 A9 2.13452 -0.00059 0.00000 -0.01044 -0.01044 2.12408 A10 2.22570 0.00054 0.00000 0.00908 0.00908 2.23478 A11 1.98062 0.00003 0.00000 0.00143 0.00144 1.98206 A12 2.16299 -0.00006 0.00000 -0.00281 -0.00282 2.16017 A13 2.13898 0.00003 0.00000 0.00151 0.00150 2.14049 A14 2.21438 0.00062 0.00000 0.01120 0.01121 2.22558 A15 2.11869 -0.00065 0.00000 -0.01293 -0.01291 2.10579 A16 1.94987 0.00003 0.00000 0.00176 0.00173 1.95160 A17 1.95495 -0.00005 0.00000 -0.00066 -0.00072 1.95423 A18 2.14330 0.00007 0.00000 0.00077 0.00081 2.14410 A19 2.18421 -0.00002 0.00000 0.00000 0.00003 2.18424 A20 2.35395 0.00007 0.00000 -0.00016 -0.00002 2.35393 A21 1.99768 -0.00003 0.00000 -0.00162 -0.00165 1.99604 A22 1.93141 -0.00004 0.00000 0.00178 0.00167 1.93308 A23 1.59017 0.00003 0.00000 -0.00051 -0.00068 1.58949 A24 1.94958 -0.00004 0.00000 -0.00317 -0.00321 1.94637 A25 2.09002 0.00012 0.00000 0.00208 0.00207 2.09208 A26 2.24355 -0.00008 0.00000 0.00119 0.00117 2.24472 A27 1.95545 0.00010 0.00000 0.00292 0.00279 1.95823 A28 2.14658 0.00001 0.00000 0.00151 0.00143 2.14801 A29 2.18089 -0.00011 0.00000 -0.00388 -0.00396 2.17694 A30 2.25125 -0.00006 0.00000 -0.00335 -0.00337 2.24788 A31 2.10952 0.00010 0.00000 0.00669 0.00668 2.11620 A32 1.92238 -0.00004 0.00000 -0.00327 -0.00328 1.91911 A33 1.99802 -0.00005 0.00000 -0.00047 -0.00053 1.99749 A34 1.93148 0.00008 0.00000 0.00254 0.00247 1.93395 A35 2.35361 -0.00003 0.00000 -0.00199 -0.00189 2.35172 A36 1.59057 -0.00003 0.00000 -0.00152 -0.00161 1.58896 A37 1.98119 0.00010 0.00000 0.00246 0.00241 1.98360 A38 2.14202 0.00001 0.00000 0.00059 0.00051 2.14253 A39 2.15961 -0.00011 0.00000 -0.00250 -0.00258 2.15702 A40 1.97097 -0.00005 0.00000 0.00052 0.00051 1.97148 A41 2.15850 0.00002 0.00000 -0.00124 -0.00126 2.15724 A42 2.15368 0.00003 0.00000 0.00079 0.00078 2.15446 A43 1.94864 -0.00005 0.00000 0.00030 0.00028 1.94892 A44 2.24144 0.00009 0.00000 0.00405 0.00406 2.24550 A45 2.09310 -0.00003 0.00000 -0.00435 -0.00434 2.08876 A46 1.60144 0.00004 0.00000 0.00026 0.00022 1.60166 D1 0.01370 -0.00001 0.00000 -0.00933 -0.00933 0.00437 D2 3.13872 0.00000 0.00000 0.01300 0.01299 -3.13148 D3 -3.12415 -0.00003 0.00000 -0.00584 -0.00583 -3.12998 D4 0.00087 -0.00002 -0.00001 0.01649 0.01649 0.01736 D5 -0.01222 0.00002 0.00000 0.00864 0.00865 -0.00357 D6 3.12599 0.00003 0.00000 0.00549 0.00550 3.13149 D7 -0.00806 -0.00001 0.00000 0.00504 0.00503 -0.00303 D8 3.09715 0.00006 0.00000 0.00903 0.00902 3.10617 D9 -3.13301 -0.00002 0.00000 -0.01739 -0.01739 3.13279 D10 -0.02780 0.00005 0.00000 -0.01340 -0.01340 -0.04119 D11 0.00756 -0.00002 0.00000 -0.00576 -0.00574 0.00182 D12 3.12853 -0.00003 0.00000 -0.00725 -0.00723 3.12131 D13 -0.00129 0.00002 0.00000 0.00158 0.00157 0.00029 D14 -3.10706 -0.00005 0.00000 -0.00225 -0.00227 -3.10933 D15 -3.12090 0.00005 0.00000 0.00346 0.00348 -3.11742 D16 0.05651 -0.00002 0.00000 -0.00037 -0.00036 0.05615 D17 -2.61842 0.00003 -0.00001 -0.15198 -0.15199 -2.77041 D18 0.54920 -0.00003 -0.00001 -0.15378 -0.15378 0.39542 D19 0.49876 0.00000 -0.00001 -0.15390 -0.15392 0.34484 D20 -2.61680 -0.00006 -0.00001 -0.15570 -0.15571 -2.77252 D21 -3.12253 0.00021 0.00000 0.00580 0.00580 -3.11673 D22 0.05794 0.00000 0.00000 0.00262 0.00262 0.06056 D23 -0.00485 0.00025 -0.00001 0.00725 0.00725 0.00241 D24 -3.10756 0.00005 0.00000 0.00407 0.00408 -3.10349 D25 3.13281 -0.00019 0.00000 -0.01434 -0.01434 3.11846 D26 0.01362 -0.00025 0.00001 -0.01607 -0.01605 -0.00242 D27 -3.13130 -0.00011 0.00001 0.00914 0.00916 -3.12214 D28 -0.00985 -0.00013 0.00000 0.00878 0.00878 -0.00107 D29 -0.02967 0.00010 0.00000 0.01243 0.01245 -0.01722 D30 3.09178 0.00009 0.00000 0.01207 0.01206 3.10384 D31 3.10669 0.00001 0.00000 0.02756 0.02756 3.13425 D32 -0.01530 0.00002 0.00000 0.02794 0.02796 0.01266 D33 -3.11000 -0.00004 0.00000 -0.02623 -0.02624 -3.13624 D34 0.02001 -0.00006 0.00000 -0.02078 -0.02078 -0.00078 D35 0.01633 -0.00005 0.00000 -0.02652 -0.02654 -0.01020 D36 -3.13684 -0.00007 0.00000 -0.02107 -0.02108 3.12526 D37 0.01112 0.00002 0.00000 -0.02364 -0.02361 -0.01249 D38 -3.13914 0.00006 0.00000 -0.01271 -0.01270 3.13134 D39 -0.00396 -0.00005 0.00000 0.01295 0.01295 0.00899 D40 -3.12194 0.00001 0.00000 -0.01171 -0.01177 -3.13371 D41 -3.13593 -0.00010 0.00000 0.00081 0.00085 -3.13508 D42 0.02928 -0.00004 0.00000 -0.02385 -0.02388 0.00540 D43 0.39627 -0.00008 -0.00003 -0.11231 -0.11234 0.28394 D44 -2.73547 -0.00016 -0.00003 -0.12151 -0.12155 -2.85702 D45 -2.75562 -0.00003 -0.00003 -0.09934 -0.09937 -2.85499 D46 0.39582 -0.00011 -0.00003 -0.10854 -0.10858 0.28724 D47 -0.00804 0.00006 0.00000 0.00879 0.00876 0.00071 D48 -3.13435 0.00009 0.00000 0.00155 0.00154 -3.13281 D49 3.10938 0.00001 0.00000 0.03412 0.03406 -3.13974 D50 -0.01692 0.00003 0.00000 0.02687 0.02684 0.00992 D51 3.13805 0.00005 0.00000 0.00198 0.00201 3.14007 D52 0.02463 -0.00003 0.00000 -0.01921 -0.01921 0.00542 D53 -0.01254 0.00012 0.00000 0.01044 0.01044 -0.00210 D54 -3.12596 0.00004 0.00000 -0.01075 -0.01079 -3.13675 D55 -3.13444 -0.00001 0.00000 -0.00546 -0.00543 -3.13988 D56 0.01530 -0.00007 0.00000 -0.01307 -0.01306 0.00224 D57 -0.01875 0.00017 -0.00001 0.02051 0.02053 0.00178 D58 3.10798 0.00015 0.00000 0.02754 0.02754 3.13552 D59 0.00180 -0.00011 0.00000 -0.00105 -0.00105 0.00074 D60 -3.13118 -0.00004 0.00000 -0.00957 -0.00957 -3.14075 D61 3.11489 -0.00003 0.00000 0.02045 0.02043 3.13533 D62 -0.01808 0.00004 0.00000 0.01193 0.01192 -0.00617 D63 0.01006 0.00005 0.00000 -0.00903 -0.00905 0.00101 D64 -3.13255 0.00005 0.00000 -0.00944 -0.00944 3.14119 D65 -3.14012 -0.00002 0.00000 -0.00055 -0.00056 -3.14068 D66 0.00045 -0.00002 0.00000 -0.00096 -0.00096 -0.00050 D67 -0.01454 0.00001 0.00000 0.01266 0.01267 -0.00187 D68 3.12798 0.00001 0.00000 0.01302 0.01302 3.14100 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.409089 0.001800 NO RMS Displacement 0.096084 0.001200 NO Predicted change in Energy=-9.201767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.164773 -0.834842 -0.292491 2 6 0 6.014050 0.407229 0.259462 3 16 0 4.634664 -1.579382 -0.637149 4 6 0 3.761697 -0.188397 -0.018165 5 6 0 4.647561 0.775815 0.418281 6 1 0 6.847862 1.042347 0.539430 7 6 0 2.312170 -0.131190 -0.029598 8 6 0 1.514253 0.994671 0.031253 9 6 0 0.134963 0.667827 0.029727 10 16 0 -1.348364 1.587031 0.063651 11 6 0 -2.312694 0.095772 0.014200 12 6 0 -1.509251 -1.025054 -0.041550 13 6 0 -3.757663 0.171078 0.032049 14 6 0 -0.131702 -0.696850 -0.033031 15 1 0 1.917086 2.000908 0.041918 16 1 0 4.322890 1.708512 0.866907 17 16 0 1.350855 -1.616189 -0.093644 18 6 0 -4.569867 1.258270 -0.217867 19 6 0 -5.959088 0.969102 -0.112801 20 6 0 -6.209079 -0.333773 0.217072 21 16 0 -4.740841 -1.239259 0.408802 22 1 0 -4.178286 2.236504 -0.476252 23 1 0 -6.739274 1.704321 -0.277044 24 1 0 -1.903511 -2.033961 -0.085311 25 1 0 7.080571 -1.365459 -0.514320 26 1 0 -7.162895 -0.823110 0.361853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367520 0.000000 3 S 1.736192 2.579388 0.000000 4 C 2.503582 2.346261 1.755008 0.000000 5 C 2.324080 1.424209 2.580902 1.380198 0.000000 6 H 2.163919 1.084896 3.627127 3.368985 2.219695 7 C 3.925149 3.751982 2.803633 1.450701 2.545055 8 C 5.007920 4.543714 4.099936 2.540294 3.164696 9 C 6.222576 5.889343 5.073656 3.726743 4.530582 10 S 7.901869 7.458915 6.805433 5.410320 6.060936 11 C 8.533906 8.336175 7.176084 6.081120 7.005061 12 C 7.680482 7.664339 6.197557 5.336987 6.431244 13 C 9.978574 9.777211 8.599017 7.528115 8.435797 14 C 6.303330 6.250985 4.884882 3.926488 5.021333 15 H 5.118218 4.401392 4.545860 2.863435 3.016288 16 H 3.347445 2.218636 3.628999 2.167153 1.084711 17 S 4.880968 5.095517 3.328687 2.802935 4.105121 18 C 10.937056 10.628801 9.641134 8.458587 9.251942 19 C 12.258651 11.992093 10.908588 9.789914 10.621695 20 C 12.394472 12.245642 10.948425 9.974610 10.915049 21 S 10.935621 10.881219 9.439799 8.577865 9.602224 22 H 10.791006 10.381292 9.604945 8.314645 8.990515 23 H 13.151503 12.830337 11.843938 10.673322 11.445768 24 H 8.159536 8.292530 6.577150 5.958624 7.145977 25 H 1.081410 2.208762 2.458314 3.556201 3.372586 26 H 13.343727 13.234655 11.863910 10.949611 11.918331 6 7 8 9 10 6 H 0.000000 7 C 4.719480 0.000000 8 C 5.357976 1.381281 0.000000 9 C 6.742632 2.319952 1.417488 0.000000 10 S 8.228072 4.044810 2.923443 1.745378 0.000000 11 C 9.224297 4.630636 3.931137 2.513665 1.776579 12 C 8.628617 3.924588 3.636780 2.361009 2.619149 13 C 10.653343 6.077667 5.335860 3.924194 2.794753 14 C 7.215736 2.508484 2.361048 1.391903 2.589542 15 H 5.047664 2.169573 1.083928 2.225582 3.291645 16 H 2.631825 2.869010 3.016011 4.395751 5.729144 17 S 6.138867 1.770154 2.618947 2.590433 4.191795 18 C 11.444853 7.023423 6.094921 4.748194 3.250449 19 C 12.823757 8.344535 7.474773 6.103157 4.655292 20 C 13.133215 8.527225 7.838951 6.425353 5.228726 21 S 11.811894 7.152970 6.652759 5.249204 4.428990 22 H 11.137036 6.923257 5.848479 4.617453 2.953264 23 H 13.627733 9.238992 8.289714 6.958704 5.402938 24 H 9.297339 4.625538 4.568075 3.386483 3.666329 25 H 2.638574 4.949346 6.070565 7.257528 8.949759 26 H 14.135515 9.508356 8.871670 7.456000 6.301308 11 12 13 14 15 11 C 0.000000 12 C 1.380174 0.000000 13 C 1.447040 2.547843 0.000000 14 C 2.321035 1.416132 3.728957 0.000000 15 H 4.639111 4.572001 5.962478 3.388370 0.000000 16 H 6.881788 6.504732 8.267770 5.141891 2.560077 17 S 4.045248 2.921020 5.413601 1.745518 3.663657 18 C 2.549527 3.822568 1.379898 4.853243 6.534490 19 C 3.751670 4.876760 2.346081 6.061368 7.944978 20 C 3.925237 4.757430 2.509691 6.093347 8.456711 21 S 2.798914 3.269844 1.760010 4.661929 7.413588 22 H 2.881616 4.236800 2.168243 5.017554 6.121892 23 H 4.718778 5.904074 3.366954 7.034570 8.667310 24 H 2.170967 1.084089 2.883375 2.220339 5.558176 25 H 9.520922 8.609554 10.960236 7.259171 6.188974 26 H 4.948703 5.671614 3.562694 7.043404 9.514383 16 17 18 19 20 16 H 0.000000 17 S 4.561719 0.000000 18 C 8.969982 6.582772 0.000000 19 C 10.354980 7.753668 1.422881 0.000000 20 C 10.747817 7.674226 2.326110 1.367039 0.000000 21 S 9.542035 6.123993 2.580620 2.575472 1.735623 22 H 8.622809 6.749891 1.084915 2.215775 3.348304 23 H 11.121156 8.746977 2.215579 1.084533 2.163119 24 H 7.326724 3.281083 4.238609 5.046469 4.638964 25 H 4.354525 5.750607 11.945901 13.253079 13.349686 26 H 11.772316 8.562733 3.375206 2.210537 1.081748 21 22 23 24 25 21 S 0.000000 22 H 3.630526 0.000000 23 H 3.623366 2.623273 0.000000 24 H 2.987665 4.854308 6.115236 0.000000 25 H 11.858072 11.821059 14.158671 9.019128 0.000000 26 H 2.457993 4.355635 2.641127 5.415463 14.280691 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.204476 -0.271985 -0.092668 2 6 0 5.961282 0.987630 0.380979 3 16 0 4.733959 -1.131564 -0.428923 4 6 0 3.759056 0.234041 0.085607 5 6 0 4.570575 1.276526 0.485114 6 1 0 6.745747 1.689894 0.642587 7 6 0 2.309651 0.197589 0.036311 8 6 0 1.441546 1.271697 0.011340 9 6 0 0.085949 0.857689 -0.003642 10 16 0 -1.452307 1.680482 -0.059551 11 6 0 -2.319807 0.130186 -0.043493 12 6 0 -1.446644 -0.938258 -0.013599 13 6 0 -3.766601 0.113745 -0.064530 14 6 0 -0.093062 -0.522604 0.008240 15 1 0 1.780245 2.300596 -0.028050 16 1 0 4.176021 2.210826 0.869835 17 16 0 1.445169 -1.347117 0.037505 18 6 0 -4.637996 1.130505 -0.397682 19 6 0 -6.008787 0.759540 -0.308759 20 6 0 -6.185824 -0.535487 0.091687 21 16 0 -4.669686 -1.332576 0.371619 22 1 0 -4.301371 2.115280 -0.704182 23 1 0 -6.828593 1.432621 -0.534795 24 1 0 -1.775713 -1.971175 -0.006875 25 1 0 7.157405 -0.754790 -0.260811 26 1 0 -7.110807 -1.075719 0.242468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2853709 0.1095127 0.1017485 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1604.1900439376 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.68D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002749 -0.000221 -0.000134 Ang= 0.32 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03051112 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000628791 -0.001712168 -0.000037626 2 6 -0.001821879 0.000438011 -0.001179116 3 16 0.001906434 0.001274677 -0.000209242 4 6 -0.001201878 0.000999816 -0.000431297 5 6 0.000078172 -0.000052058 0.000678048 6 1 -0.000286962 -0.000321356 0.000496474 7 6 0.001205843 0.000793006 0.000723773 8 6 0.000629799 -0.000615075 -0.001407964 9 6 0.001519667 0.000628024 -0.000593365 10 16 -0.000279161 -0.000803195 0.001579997 11 6 0.000869490 -0.000462973 -0.001090058 12 6 -0.001005796 0.000075349 0.000752919 13 6 -0.001149527 0.000001238 -0.000689667 14 6 -0.000228508 -0.000883457 -0.000087513 15 1 -0.000308859 -0.000223129 0.000279198 16 1 0.000089339 -0.000049611 -0.000261118 17 16 -0.001956265 0.000370361 0.001490694 18 6 0.000586830 -0.000226738 0.000728422 19 6 -0.000280823 0.000686153 0.000468664 20 6 0.000136237 -0.000868966 -0.000323504 21 16 0.001023221 0.000870408 0.000370985 22 1 -0.000096410 -0.000054629 -0.000409022 23 1 -0.000074914 -0.000036239 -0.000031672 24 1 -0.000157478 0.000034730 -0.000489691 25 1 0.000210112 -0.000047680 -0.000019631 26 1 -0.000035473 0.000185502 -0.000308687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956265 RMS 0.000773923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002267312 RMS 0.000537487 Search for a local minimum. Step number 43 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 11 14 12 31 30 33 32 35 36 37 38 39 41 40 42 43 DE= 3.04D-04 DEPred=-9.20D-05 R=-3.30D+00 Trust test=-3.30D+00 RLast= 3.97D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 1 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00007 0.00320 0.01276 0.01505 0.01655 Eigenvalues --- 0.01674 0.01706 0.01755 0.01799 0.01862 Eigenvalues --- 0.01968 0.01973 0.02021 0.02088 0.02113 Eigenvalues --- 0.02190 0.02243 0.02271 0.02945 0.03456 Eigenvalues --- 0.03655 0.03947 0.04540 0.13617 0.13977 Eigenvalues --- 0.15709 0.15960 0.15989 0.15995 0.16009 Eigenvalues --- 0.16021 0.17174 0.20253 0.21836 0.22413 Eigenvalues --- 0.23295 0.23650 0.23852 0.24405 0.24644 Eigenvalues --- 0.24974 0.25018 0.25472 0.26631 0.27112 Eigenvalues --- 0.28653 0.28827 0.30231 0.30353 0.30875 Eigenvalues --- 0.31158 0.35384 0.35405 0.35448 0.35460 Eigenvalues --- 0.35489 0.35516 0.35808 0.35824 0.37619 Eigenvalues --- 0.38589 0.40173 0.41202 0.41474 0.42062 Eigenvalues --- 0.42676 0.45502 0.46769 0.47341 0.48324 Eigenvalues --- 0.49979 0.50605 Eigenvalue 1 is 6.78D-05 Eigenvector: D44 D46 D43 D45 D18 1 0.50110 0.49653 0.49510 0.49053 0.04426 D10 D4 D17 D2 D20 1 -0.04201 0.03531 0.03469 0.03429 0.03315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 RFO step: Lambda=-1.29803354D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.12814 0.87186 Iteration 1 RMS(Cart)= 0.10403913 RMS(Int)= 0.09600329 Iteration 2 RMS(Cart)= 0.09227245 RMS(Int)= 0.06257201 Iteration 3 RMS(Cart)= 0.09215521 RMS(Int)= 0.02929585 Iteration 4 RMS(Cart)= 0.08006269 RMS(Int)= 0.00329746 Iteration 5 RMS(Cart)= 0.00425750 RMS(Int)= 0.00021382 Iteration 6 RMS(Cart)= 0.00001281 RMS(Int)= 0.00021374 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58424 0.00047 0.00119 0.00529 0.00663 2.59086 R2 3.28093 -0.00109 -0.00433 -0.00683 -0.01118 3.26975 R3 2.04357 0.00020 0.00045 0.00060 0.00104 2.04461 R4 2.69137 -0.00057 -0.00178 -0.00895 -0.01060 2.68077 R5 2.05016 -0.00028 -0.00038 -0.00113 -0.00151 2.04865 R6 3.31648 0.00088 0.00099 0.00469 0.00551 3.32199 R7 2.60820 -0.00067 -0.00219 0.00721 0.00498 2.61317 R8 2.74143 -0.00043 -0.00066 -0.00581 -0.00646 2.73496 R9 2.04981 -0.00018 -0.00046 -0.00296 -0.00342 2.04639 R10 2.61024 -0.00113 -0.00404 0.00502 0.00109 2.61133 R11 3.34511 0.00132 0.00331 0.01272 0.01616 3.36127 R12 2.67866 -0.00049 -0.00042 -0.00984 -0.01031 2.66836 R13 2.04833 -0.00032 -0.00081 -0.00301 -0.00382 2.04451 R14 3.29829 -0.00018 -0.00016 0.00072 0.00055 3.29883 R15 2.63031 0.00040 0.00113 0.00613 0.00707 2.63738 R16 3.35725 -0.00051 -0.00517 -0.00126 -0.00639 3.35086 R17 2.60815 -0.00072 -0.00164 0.00000 -0.00161 2.60654 R18 2.73451 -0.00008 0.00197 -0.00481 -0.00285 2.73166 R19 2.67610 0.00052 0.00242 -0.00156 0.00085 2.67695 R20 2.04863 0.00004 -0.00001 -0.00003 -0.00004 2.04859 R21 2.60763 -0.00035 -0.00112 0.00006 -0.00108 2.60655 R22 3.32594 -0.00110 -0.00556 -0.00510 -0.01066 3.31528 R23 3.29855 -0.00080 -0.00298 -0.00606 -0.00911 3.28944 R24 2.68886 0.00020 0.00104 0.00052 0.00155 2.69040 R25 2.05019 0.00001 -0.00006 0.00024 0.00017 2.05036 R26 2.58333 0.00038 0.00103 0.00211 0.00315 2.58648 R27 2.04947 0.00003 -0.00001 0.00004 0.00004 2.04951 R28 3.27985 -0.00003 -0.00089 0.00103 0.00016 3.28001 R29 2.04421 -0.00009 -0.00019 -0.00090 -0.00109 2.04312 A1 1.95248 -0.00129 -0.00370 -0.01692 -0.02032 1.93216 A2 2.24182 0.00058 0.00036 0.00503 0.00524 2.24706 A3 2.08886 0.00072 0.00335 0.01191 0.01511 2.10397 A4 1.96689 0.00113 0.00355 0.01325 0.01628 1.98317 A5 2.15455 -0.00045 -0.00169 -0.00125 -0.00414 2.15042 A6 2.16173 -0.00068 -0.00196 -0.01167 -0.01477 2.14696 A7 1.59927 0.00093 0.00248 0.01564 0.01803 1.61730 A8 1.92407 -0.00075 -0.00115 -0.01480 -0.01603 1.90804 A9 2.12408 0.00186 0.00910 0.02061 0.02968 2.15377 A10 2.23478 -0.00110 -0.00792 -0.00547 -0.01342 2.22136 A11 1.98206 -0.00002 -0.00126 0.00286 0.00170 1.98375 A12 2.16017 -0.00003 0.00246 -0.00591 -0.00372 2.15645 A13 2.14049 0.00005 -0.00131 0.00408 0.00249 2.14298 A14 2.22558 -0.00153 -0.00977 -0.01029 -0.02011 2.20547 A15 2.10579 0.00227 0.01125 0.02564 0.03685 2.14264 A16 1.95160 -0.00074 -0.00151 -0.01505 -0.01655 1.93504 A17 1.95423 0.00034 0.00063 0.00585 0.00591 1.96014 A18 2.14410 0.00006 -0.00070 0.00708 0.00603 2.15013 A19 2.18424 -0.00039 -0.00003 -0.01109 -0.01145 2.17280 A20 2.35393 -0.00009 0.00002 -0.00120 -0.00091 2.35302 A21 1.99604 0.00071 0.00144 0.00949 0.01056 2.00660 A22 1.93308 -0.00062 -0.00145 -0.00853 -0.00999 1.92308 A23 1.58949 0.00035 0.00059 0.00750 0.00794 1.59743 A24 1.94637 0.00030 0.00280 -0.00550 -0.00275 1.94363 A25 2.09208 -0.00010 -0.00180 0.00485 0.00310 2.09518 A26 2.24472 -0.00020 -0.00102 0.00062 -0.00035 2.24437 A27 1.95823 -0.00035 -0.00243 0.00327 0.00071 1.95894 A28 2.14801 0.00002 -0.00125 0.00753 0.00631 2.15432 A29 2.17694 0.00033 0.00345 -0.01079 -0.00730 2.16963 A30 2.24788 0.00059 0.00294 0.00700 0.00995 2.25783 A31 2.11620 -0.00105 -0.00582 -0.00396 -0.00977 2.10643 A32 1.91911 0.00046 0.00286 -0.00303 -0.00018 1.91893 A33 1.99749 0.00032 0.00046 0.00344 0.00390 2.00139 A34 1.93395 -0.00091 -0.00216 -0.01180 -0.01432 1.91963 A35 2.35172 0.00058 0.00164 0.00850 0.01040 2.36212 A36 1.58896 0.00060 0.00140 0.01148 0.01269 1.60165 A37 1.98360 -0.00013 -0.00210 0.00424 0.00217 1.98577 A38 2.14253 0.00017 -0.00045 0.01248 0.01210 2.15464 A39 2.15702 -0.00004 0.00225 -0.01658 -0.01425 2.14277 A40 1.97148 -0.00029 -0.00045 -0.00283 -0.00329 1.96820 A41 2.15724 0.00022 0.00110 0.00259 0.00368 2.16092 A42 2.15446 0.00007 -0.00068 0.00024 -0.00044 2.15402 A43 1.94892 -0.00004 -0.00025 -0.00168 -0.00191 1.94701 A44 2.24550 -0.00022 -0.00354 -0.00087 -0.00442 2.24108 A45 2.08876 0.00026 0.00378 0.00256 0.00632 2.09508 A46 1.60166 0.00001 -0.00019 0.00334 0.00318 1.60484 D1 0.00437 0.00028 0.00814 -0.00014 0.00793 0.01229 D2 -3.13148 -0.00013 -0.01132 -0.06209 -0.07380 3.07791 D3 -3.12998 0.00013 0.00508 -0.00324 0.00198 -3.12800 D4 0.01736 -0.00028 -0.01438 -0.06519 -0.07974 -0.06238 D5 -0.00357 -0.00031 -0.00754 0.01330 0.00589 0.00232 D6 3.13149 -0.00017 -0.00479 0.01608 0.01124 -3.14045 D7 -0.00303 -0.00008 -0.00439 -0.01820 -0.02266 -0.02569 D8 3.10617 -0.00013 -0.00787 0.01698 0.00906 3.11523 D9 3.13279 0.00033 0.01516 0.04409 0.05892 -3.09148 D10 -0.04119 0.00027 0.01168 0.07927 0.09064 0.04945 D11 0.00182 0.00026 0.00501 -0.02312 -0.01810 -0.01628 D12 3.12131 0.00023 0.00630 -0.00799 -0.00157 3.11973 D13 0.00029 -0.00016 -0.00137 0.02750 0.02590 0.02619 D14 -3.10933 -0.00010 0.00198 -0.00702 -0.00542 -3.11474 D15 -3.11742 -0.00017 -0.00303 0.01075 0.00787 -3.10955 D16 0.05615 -0.00012 0.00032 -0.02377 -0.02345 0.03270 D17 -2.77041 0.00037 0.13252 -0.04818 0.08428 -2.68613 D18 0.39542 0.00048 0.13408 -0.06474 0.06934 0.46476 D19 0.34484 0.00035 0.13420 -0.03018 0.10401 0.44885 D20 -2.77252 0.00046 0.13576 -0.04674 0.08907 -2.68345 D21 -3.11673 -0.00013 -0.00506 0.01829 0.01352 -3.10321 D22 0.06056 -0.00030 -0.00229 -0.03548 -0.03790 0.02266 D23 0.00241 -0.00019 -0.00632 0.03411 0.02761 0.03002 D24 -3.10349 -0.00036 -0.00356 -0.01965 -0.02381 -3.12729 D25 3.11846 0.00030 0.01250 0.00429 0.01702 3.13549 D26 -0.00242 0.00041 0.01399 -0.00982 0.00433 0.00190 D27 -3.12214 -0.00032 -0.00799 -0.03172 -0.03977 3.12128 D28 -0.00107 -0.00021 -0.00765 -0.04897 -0.05689 -0.05797 D29 -0.01722 -0.00014 -0.01085 0.02398 0.01287 -0.00436 D30 3.10384 -0.00002 -0.01052 0.00673 -0.00426 3.09958 D31 3.13425 -0.00064 -0.02403 -0.02659 -0.05067 3.08358 D32 0.01266 -0.00077 -0.02438 -0.00994 -0.03430 -0.02164 D33 -3.13624 0.00057 0.02287 0.02115 0.04410 -3.09214 D34 -0.00078 0.00051 0.01812 0.04082 0.05874 0.05796 D35 -0.01020 0.00066 0.02314 0.00811 0.03120 0.02100 D36 3.12526 0.00060 0.01838 0.02778 0.04584 -3.11208 D37 -0.01249 0.00071 0.02059 0.00970 0.03036 0.01786 D38 3.13134 0.00045 0.01108 0.01708 0.02827 -3.12358 D39 0.00899 -0.00047 -0.01129 -0.00692 -0.01818 -0.00919 D40 -3.13371 -0.00014 0.01026 -0.00270 0.00773 -3.12598 D41 -3.13508 -0.00019 -0.00074 -0.01512 -0.01587 3.13224 D42 0.00540 0.00014 0.02082 -0.01089 0.01005 0.01545 D43 0.28394 0.00011 0.09794 -0.86555 -0.76762 -0.48368 D44 -2.85702 0.00022 0.10597 -0.87858 -0.77260 2.65356 D45 -2.85499 -0.00019 0.08664 -0.85674 -0.77011 2.65809 D46 0.28724 -0.00008 0.09467 -0.86977 -0.77509 -0.48785 D47 0.00071 -0.00011 -0.00764 -0.00071 -0.00841 -0.00769 D48 -3.13281 -0.00003 -0.00134 -0.02649 -0.02785 3.12252 D49 -3.13974 -0.00045 -0.02969 -0.00503 -0.03460 3.10884 D50 0.00992 -0.00037 -0.02340 -0.03081 -0.05405 -0.04413 D51 3.14007 -0.00008 -0.00176 0.00583 0.00404 -3.13908 D52 0.00542 0.00018 0.01675 -0.01674 -0.00004 0.00539 D53 -0.00210 -0.00018 -0.00910 0.01768 0.00859 0.00649 D54 -3.13675 0.00008 0.00941 -0.00490 0.00452 -3.13223 D55 -3.13988 0.00023 0.00474 -0.00621 -0.00154 -3.14142 D56 0.00224 0.00032 0.01138 -0.01702 -0.00564 -0.00340 D57 0.00178 -0.00051 -0.01790 -0.01739 -0.03496 -0.03317 D58 3.13552 -0.00059 -0.02401 0.00776 -0.01610 3.11942 D59 0.00074 -0.00011 0.00092 -0.00881 -0.00789 -0.00714 D60 -3.14075 0.00018 0.00834 -0.00684 0.00152 -3.13923 D61 3.13533 -0.00037 -0.01782 0.01411 -0.00372 3.13160 D62 -0.00617 -0.00009 -0.01039 0.01609 0.00568 -0.00048 D63 0.00101 0.00035 0.00789 -0.00460 0.00330 0.00432 D64 3.14119 0.00023 0.00823 0.00145 0.00966 -3.13233 D65 -3.14068 0.00007 0.00049 -0.00657 -0.00606 3.13644 D66 -0.00050 -0.00006 0.00083 -0.00052 0.00030 -0.00020 D67 -0.00187 -0.00039 -0.01105 0.01237 0.00131 -0.00056 D68 3.14100 -0.00027 -0.01135 0.00694 -0.00444 3.13656 Item Value Threshold Converged? Maximum Force 0.002267 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 1.948550 0.001800 NO RMS Displacement 0.352688 0.001200 NO Predicted change in Energy=-5.051547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.207844 -0.842688 -0.153373 2 6 0 5.997401 0.480129 0.139172 3 16 0 4.702537 -1.680176 -0.316251 4 6 0 3.765838 -0.228855 0.010167 5 6 0 4.626278 0.826742 0.250121 6 1 0 6.801416 1.178957 0.340342 7 6 0 2.318906 -0.197191 0.008030 8 6 0 1.523851 0.903879 -0.247046 9 6 0 0.147972 0.611990 -0.122148 10 16 0 -1.325076 1.535181 -0.280912 11 6 0 -2.315989 0.090899 -0.004550 12 6 0 -1.531524 -1.021485 0.218499 13 6 0 -3.758091 0.186306 -0.032927 14 6 0 -0.148111 -0.723038 0.156876 15 1 0 1.923299 1.877597 -0.497719 16 1 0 4.278645 1.821572 0.499410 17 16 0 1.324224 -1.628819 0.361370 18 6 0 -4.569400 1.263767 0.255857 19 6 0 -5.959646 0.987532 0.122317 20 6 0 -6.208376 -0.297820 -0.276885 21 16 0 -4.738041 -1.195336 -0.489627 22 1 0 -4.189699 2.235185 0.554876 23 1 0 -6.740426 1.717262 0.307063 24 1 0 -1.935746 -2.011696 0.395396 25 1 0 7.145566 -1.367380 -0.279932 26 1 0 -7.162771 -0.770596 -0.462746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371026 0.000000 3 S 1.730278 2.559491 0.000000 4 C 2.523278 2.345032 1.757921 0.000000 5 C 2.334771 1.418600 2.571231 1.382831 0.000000 6 H 2.164055 1.084099 3.607083 3.362393 2.205316 7 C 3.945448 3.742631 2.825969 1.447280 2.535945 8 C 4.999906 4.510141 4.097094 2.525025 3.142957 9 C 6.232103 5.856747 5.102525 3.716649 4.498880 10 S 7.900342 7.410011 6.831683 5.395734 6.016851 11 C 8.576098 8.323737 7.245245 6.090244 6.985800 12 C 7.750360 7.677620 6.291530 5.360383 6.429267 13 C 10.019640 9.761432 8.668694 7.535497 8.413555 14 C 6.364647 6.262207 4.966765 3.947750 5.020488 15 H 5.086831 4.353947 4.518279 2.844299 2.994939 16 H 3.353538 2.209833 3.620390 2.169466 1.082904 17 S 4.973199 5.131824 3.445985 2.836322 4.116518 18 C 10.988795 10.596461 9.744893 8.471392 9.206059 19 C 12.307458 11.967819 10.999598 9.801898 10.587916 20 C 12.428783 12.237617 10.998203 9.978581 10.905599 21 S 10.956725 10.883578 9.454610 8.573204 9.608668 22 H 10.866638 10.345532 9.755039 8.346183 8.932975 23 H 13.206932 12.798864 11.952930 10.689111 11.401677 24 H 8.245349 8.319234 6.684546 5.986232 7.151084 25 H 1.081962 2.215225 2.463239 3.578122 3.382594 26 H 13.374388 13.233168 11.901022 10.952242 11.918110 6 7 8 9 10 6 H 0.000000 7 C 4.700757 0.000000 8 C 5.317273 1.381858 0.000000 9 C 6.693554 2.320490 1.412034 0.000000 10 S 8.157985 4.045145 2.918231 1.745668 0.000000 11 C 9.188574 4.643856 3.932444 2.521204 1.773200 12 C 8.619437 3.943294 3.641302 2.367486 2.613154 13 C 10.612628 6.089222 5.334760 3.930203 2.792942 14 C 7.207439 2.526824 2.367587 1.395643 2.583884 15 H 4.998647 2.171873 1.081906 2.212374 3.273559 16 H 2.608186 2.856123 2.998041 4.348779 5.665034 17 S 6.154973 1.778707 2.612390 2.576545 4.176387 18 C 11.371447 7.045891 6.124552 4.777165 3.299610 19 C 12.764360 8.363674 7.493074 6.124034 4.684203 20 C 13.107880 8.532633 7.825107 6.422995 5.215988 21 S 11.810385 7.144540 6.608845 5.222508 4.375799 22 H 11.043834 6.969751 5.921158 4.680654 3.065064 23 H 13.552578 9.264235 8.322674 6.989699 5.450219 24 H 9.301683 4.641610 4.569696 3.390201 3.662055 25 H 2.643296 4.974828 6.063281 7.273865 8.954140 26 H 14.122472 9.510658 8.849169 7.448122 6.279200 11 12 13 14 15 11 C 0.000000 12 C 1.379323 0.000000 13 C 1.445533 2.545500 0.000000 14 C 2.321260 1.416581 3.727584 0.000000 15 H 4.626777 4.566557 5.945980 3.388589 0.000000 16 H 6.836549 6.474562 8.218674 5.117474 2.558332 17 S 4.042583 2.923108 5.411106 1.740697 3.659492 18 C 2.553683 3.801639 1.379327 4.848194 6.565044 19 C 3.754502 4.863503 2.347959 6.058150 7.957228 20 C 3.921217 4.758365 2.509540 6.090630 8.420531 21 S 2.784966 3.288376 1.754369 4.659237 7.335968 22 H 2.902019 4.217220 2.174788 5.024333 6.213258 23 H 4.724173 5.885681 3.369532 7.031091 8.702500 24 H 2.173809 1.084069 2.887146 2.216567 5.551259 25 H 9.577235 8.698274 11.016563 7.335100 6.152185 26 H 4.944028 5.677850 3.562619 7.042134 9.464186 16 17 18 19 20 16 H 0.000000 17 S 4.544542 0.000000 18 C 8.868955 6.566048 0.000000 19 C 10.279125 7.743203 1.423700 0.000000 20 C 10.727165 7.675870 2.325642 1.368707 0.000000 21 S 9.559317 6.137031 2.575145 2.575210 1.735706 22 H 8.478620 6.735823 1.085006 2.208270 3.344099 23 H 11.021244 8.731425 2.218476 1.084553 2.164401 24 H 7.302288 3.282553 4.205266 5.026103 4.652386 25 H 4.358443 5.862392 12.018753 13.321186 13.396705 26 H 11.770772 8.569993 3.373513 2.209258 1.081171 21 22 23 24 25 21 S 0.000000 22 H 3.627690 0.000000 23 H 3.623188 2.614548 0.000000 24 H 3.050010 4.810586 6.082588 0.000000 25 H 11.886701 11.923238 14.236585 9.129153 0.000000 26 H 2.461797 4.348497 2.638260 5.440453 14.321943 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.234939 -0.233135 -0.162679 2 6 0 5.939537 1.080751 0.094529 3 16 0 4.787493 -1.173763 -0.280916 4 6 0 3.759286 0.220771 0.016327 5 6 0 4.549613 1.338130 0.214095 6 1 0 6.697083 1.837377 0.264563 7 6 0 2.313568 0.155630 0.032954 8 6 0 1.443435 1.193093 -0.242855 9 6 0 0.091817 0.813772 -0.090915 10 16 0 -1.441663 1.631392 -0.256124 11 6 0 -2.330041 0.132960 0.075116 12 6 0 -1.470086 -0.917442 0.319383 13 6 0 -3.775527 0.130937 0.063618 14 6 0 -0.110655 -0.529203 0.230396 15 1 0 1.773631 2.183469 -0.526841 16 1 0 4.138867 2.314460 0.439369 17 16 0 1.421476 -1.328154 0.440820 18 6 0 -4.653961 1.159873 0.332294 19 6 0 -6.023972 0.787552 0.225672 20 6 0 -6.190432 -0.522801 -0.132973 21 16 0 -4.665708 -1.325996 -0.339783 22 1 0 -4.336913 2.162913 0.598056 23 1 0 -6.849802 1.468645 0.399951 24 1 0 -1.804796 -1.926770 0.530170 25 1 0 7.204250 -0.697531 -0.286832 26 1 0 -7.113014 -1.063571 -0.292163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2884903 0.1090365 0.1014150 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1602.3173791292 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 8.37D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004450 0.000252 -0.000321 Ang= 0.51 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.02949661 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003581330 0.004446902 0.001055168 2 6 0.004417938 -0.000516333 0.003740561 3 16 -0.003978717 -0.003959700 -0.003064253 4 6 0.005590784 -0.000556266 0.002750470 5 6 -0.002325991 -0.001322395 -0.002906819 6 1 0.000848085 0.000763560 -0.002212515 7 6 -0.005550939 -0.000213636 -0.002313590 8 6 0.002144696 0.000810840 0.004975060 9 6 -0.006426460 -0.002203216 -0.000334790 10 16 -0.000669266 0.001641424 -0.002638946 11 6 0.004167058 0.000126580 0.001903495 12 6 0.000380317 -0.002155629 -0.002189370 13 6 -0.003014711 0.001038187 0.001369314 14 6 0.003361516 0.004281385 -0.000554118 15 1 0.001098754 0.000620823 -0.000867000 16 1 -0.000554444 0.000735068 0.000816421 17 16 0.004651296 -0.002724126 -0.000439435 18 6 -0.000707625 0.002399381 -0.000938187 19 6 0.000592413 -0.001545056 -0.002197847 20 6 0.000789811 0.000397667 0.001160772 21 16 -0.001139990 -0.001089127 -0.000860674 22 1 0.001505463 -0.000850484 0.000928106 23 1 0.000182605 0.000060909 0.000203617 24 1 -0.000896610 0.000601326 0.001481475 25 1 -0.000665464 -0.000230382 0.000695942 26 1 -0.000219191 -0.000557702 0.000437145 ------------------------------------------------------------------- Cartesian Forces: Max 0.006426460 RMS 0.002338298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005274225 RMS 0.001390377 Search for a local minimum. Step number 44 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 31 30 33 32 35 36 37 38 39 41 40 43 44 42 DE= 1.32D-03 DEPred=-5.05D-04 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.78D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 1 -1 1 -1 0 0 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87407. Iteration 1 RMS(Cart)= 0.11194979 RMS(Int)= 0.09675443 Iteration 2 RMS(Cart)= 0.09342305 RMS(Int)= 0.06310296 Iteration 3 RMS(Cart)= 0.09220043 RMS(Int)= 0.02980593 Iteration 4 RMS(Cart)= 0.08152508 RMS(Int)= 0.00341482 Iteration 5 RMS(Cart)= 0.00441626 RMS(Int)= 0.00001874 Iteration 6 RMS(Cart)= 0.00001383 RMS(Int)= 0.00001758 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59086 -0.00124 -0.00460 0.00000 -0.00461 2.58626 R2 3.26975 0.00185 0.00543 0.00000 0.00543 3.27518 R3 2.04461 -0.00055 -0.00046 0.00000 -0.00046 2.04415 R4 2.68077 0.00072 0.00748 0.00000 0.00747 2.68824 R5 2.04865 0.00071 0.00094 0.00000 0.00094 2.04959 R6 3.32199 -0.00161 -0.00382 0.00000 -0.00381 3.31818 R7 2.61317 -0.00100 -0.00655 0.00000 -0.00654 2.60663 R8 2.73496 -0.00023 0.00499 0.00000 0.00499 2.73995 R9 2.04639 0.00104 0.00253 0.00000 0.00253 2.04892 R10 2.61133 -0.00066 -0.00501 0.00000 -0.00501 2.60632 R11 3.36127 -0.00286 -0.01081 0.00000 -0.01081 3.35046 R12 2.66836 0.00187 0.00859 0.00000 0.00859 2.67695 R13 2.04451 0.00117 0.00253 0.00000 0.00253 2.04704 R14 3.29883 0.00008 -0.00064 0.00000 -0.00064 3.29819 R15 2.63738 -0.00118 -0.00505 0.00000 -0.00504 2.63234 R16 3.35086 -0.00005 0.00040 0.00000 0.00040 3.35126 R17 2.60654 -0.00008 -0.00024 0.00000 -0.00024 2.60631 R18 2.73166 0.00199 0.00446 0.00000 0.00446 2.73612 R19 2.67695 -0.00007 0.00168 0.00000 0.00168 2.67863 R20 2.04859 0.00003 0.00003 0.00000 0.00003 2.04862 R21 2.60655 -0.00091 -0.00018 0.00000 -0.00018 2.60637 R22 3.31528 0.00123 0.00374 0.00000 0.00374 3.31902 R23 3.28944 0.00171 0.00497 0.00000 0.00498 3.29442 R24 2.69040 -0.00011 -0.00031 0.00000 -0.00031 2.69009 R25 2.05036 0.00002 -0.00021 0.00000 -0.00021 2.05015 R26 2.58648 -0.00026 -0.00172 0.00000 -0.00172 2.58476 R27 2.04951 -0.00006 -0.00004 0.00000 -0.00004 2.04947 R28 3.28001 -0.00073 -0.00103 0.00000 -0.00103 3.27898 R29 2.04312 0.00036 0.00077 0.00000 0.00077 2.04388 A1 1.93216 0.00436 0.01405 0.00000 0.01404 1.94620 A2 2.24706 -0.00177 -0.00421 0.00000 -0.00420 2.24285 A3 2.10397 -0.00259 -0.00984 0.00000 -0.00984 2.09413 A4 1.98317 -0.00319 -0.01067 0.00000 -0.01064 1.97254 A5 2.15042 0.00123 0.00192 0.00000 0.00200 2.15241 A6 2.14696 0.00202 0.01094 0.00000 0.01101 2.15797 A7 1.61730 -0.00423 -0.01327 0.00000 -0.01326 1.60404 A8 1.90804 0.00379 0.01285 0.00000 0.01286 1.92090 A9 2.15377 -0.00448 -0.01682 0.00000 -0.01682 2.13695 A10 2.22136 0.00069 0.00379 0.00000 0.00380 2.22516 A11 1.98375 -0.00071 -0.00274 0.00000 -0.00274 1.98102 A12 2.15645 0.00060 0.00572 0.00000 0.00575 2.16219 A13 2.14298 0.00010 -0.00350 0.00000 -0.00347 2.13952 A14 2.20547 0.00174 0.00778 0.00000 0.00778 2.21326 A15 2.14264 -0.00527 -0.02093 0.00000 -0.02092 2.12171 A16 1.93504 0.00353 0.01296 0.00000 0.01296 1.94800 A17 1.96014 -0.00113 -0.00453 0.00000 -0.00448 1.95566 A18 2.15013 -0.00018 -0.00598 0.00000 -0.00593 2.14421 A19 2.17280 0.00133 0.00998 0.00000 0.01003 2.18283 A20 2.35302 0.00003 0.00081 0.00000 0.00081 2.35383 A21 2.00660 -0.00253 -0.00779 0.00000 -0.00777 1.99883 A22 1.92308 0.00250 0.00728 0.00000 0.00728 1.93036 A23 1.59743 -0.00230 -0.00635 0.00000 -0.00635 1.59108 A24 1.94363 0.00180 0.00520 0.00000 0.00520 1.94883 A25 2.09518 -0.00125 -0.00452 0.00000 -0.00452 2.09067 A26 2.24437 -0.00055 -0.00072 0.00000 -0.00072 2.24365 A27 1.95894 -0.00069 -0.00306 0.00000 -0.00305 1.95589 A28 2.15432 -0.00063 -0.00677 0.00000 -0.00677 2.14756 A29 2.16963 0.00134 0.00984 0.00000 0.00984 2.17948 A30 2.25783 -0.00128 -0.00575 0.00000 -0.00575 2.25208 A31 2.10643 0.00028 0.00270 0.00000 0.00271 2.10913 A32 1.91893 0.00100 0.00302 0.00000 0.00303 1.92195 A33 2.00139 -0.00127 -0.00294 0.00000 -0.00294 1.99845 A34 1.91963 0.00317 0.01036 0.00000 0.01038 1.93001 A35 2.36212 -0.00190 -0.00744 0.00000 -0.00744 2.35468 A36 1.60165 -0.00298 -0.00969 0.00000 -0.00968 1.59197 A37 1.98577 -0.00116 -0.00401 0.00000 -0.00400 1.98178 A38 2.15464 -0.00110 -0.01103 0.00000 -0.01102 2.14362 A39 2.14277 0.00226 0.01472 0.00000 0.01473 2.15750 A40 1.96820 0.00074 0.00242 0.00000 0.00242 1.97062 A41 2.16092 -0.00059 -0.00212 0.00000 -0.00212 2.15881 A42 2.15402 -0.00014 -0.00030 0.00000 -0.00030 2.15372 A43 1.94701 0.00027 0.00142 0.00000 0.00142 1.94844 A44 2.24108 0.00014 0.00032 0.00000 0.00032 2.24140 A45 2.09508 -0.00041 -0.00173 0.00000 -0.00173 2.09335 A46 1.60484 -0.00085 -0.00298 0.00000 -0.00297 1.60187 D1 0.01229 0.00039 0.00123 0.00000 0.00123 0.01353 D2 3.07791 0.00139 0.05315 0.00000 0.05319 3.13110 D3 -3.12800 -0.00010 0.00336 0.00000 0.00335 -3.12465 D4 -0.06238 0.00091 0.05529 0.00000 0.05530 -0.00708 D5 0.00232 -0.00081 -0.01271 0.00000 -0.01272 -0.01040 D6 -3.14045 -0.00037 -0.01463 0.00000 -0.01463 3.12811 D7 -0.02569 0.00043 0.01541 0.00000 0.01542 -0.01027 D8 3.11523 -0.00013 -0.01581 0.00000 -0.01579 3.09944 D9 -3.09148 -0.00053 -0.03630 0.00000 -0.03628 -3.12776 D10 0.04945 -0.00110 -0.06752 0.00000 -0.06749 -0.01804 D11 -0.01628 0.00098 0.02084 0.00000 0.02084 0.00456 D12 3.11973 0.00052 0.00769 0.00000 0.00769 3.12743 D13 0.02619 -0.00091 -0.02401 0.00000 -0.02399 0.00219 D14 -3.11474 -0.00035 0.00671 0.00000 0.00675 -3.10799 D15 -3.10955 -0.00041 -0.00992 0.00000 -0.00993 -3.11948 D16 0.03270 0.00015 0.02081 0.00000 0.02082 0.05352 D17 -2.68613 0.00034 0.05918 0.00000 0.05919 -2.62694 D18 0.46476 0.00045 0.07381 0.00000 0.07380 0.53857 D19 0.44885 -0.00020 0.04363 0.00000 0.04363 0.49248 D20 -2.68345 -0.00008 0.05825 0.00000 0.05825 -2.62520 D21 -3.10321 -0.00077 -0.01688 0.00000 -0.01691 -3.12012 D22 0.02266 0.00061 0.03083 0.00000 0.03086 0.05352 D23 0.03002 -0.00092 -0.03047 0.00000 -0.03046 -0.00044 D24 -3.12729 0.00047 0.01725 0.00000 0.01731 -3.10999 D25 3.13549 0.00012 -0.00234 0.00000 -0.00235 3.13314 D26 0.00190 0.00022 0.01024 0.00000 0.01023 0.01214 D27 3.12128 0.00124 0.02675 0.00000 0.02675 -3.13515 D28 -0.05797 0.00149 0.04206 0.00000 0.04208 -0.01589 D29 -0.00436 -0.00015 -0.02213 0.00000 -0.02210 -0.02645 D30 3.09958 0.00010 -0.00682 0.00000 -0.00677 3.09281 D31 3.08358 0.00145 0.02020 0.00000 0.02021 3.10379 D32 -0.02164 0.00129 0.00554 0.00000 0.00554 -0.01610 D33 -3.09214 -0.00132 -0.01561 0.00000 -0.01562 -3.10777 D34 0.05796 -0.00116 -0.03318 0.00000 -0.03316 0.02480 D35 0.02100 -0.00115 -0.00408 0.00000 -0.00408 0.01692 D36 -3.11208 -0.00100 -0.02164 0.00000 -0.02161 -3.13369 D37 0.01786 -0.00116 -0.00590 0.00000 -0.00590 0.01197 D38 -3.12358 -0.00097 -0.01361 0.00000 -0.01361 -3.13719 D39 -0.00919 0.00069 0.00457 0.00000 0.00457 -0.00462 D40 -3.12598 -0.00016 0.00353 0.00000 0.00353 -3.12245 D41 3.13224 0.00047 0.01313 0.00000 0.01313 -3.13782 D42 0.01545 -0.00038 0.01209 0.00000 0.01209 0.02753 D43 -0.48368 0.00038 0.76915 0.00000 0.76915 0.28547 D44 2.65356 0.00032 0.78155 0.00000 0.78155 -2.84807 D45 2.65809 0.00061 0.75999 0.00000 0.75999 -2.86511 D46 -0.48785 0.00056 0.77239 0.00000 0.77239 0.28454 D47 -0.00769 0.00031 -0.00031 0.00000 -0.00031 -0.00800 D48 3.12252 0.00014 0.02300 0.00000 0.02300 -3.13767 D49 3.10884 0.00114 0.00047 0.00000 0.00047 3.10931 D50 -0.04413 0.00097 0.02378 0.00000 0.02378 -0.02035 D51 -3.13908 0.00006 -0.00529 0.00000 -0.00530 3.13881 D52 0.00539 -0.00043 0.01682 0.00000 0.01685 0.02223 D53 0.00649 0.00011 -0.01664 0.00000 -0.01664 -0.01015 D54 -3.13223 -0.00038 0.00548 0.00000 0.00550 -3.12673 D55 -3.14142 -0.00040 0.00610 0.00000 0.00611 -3.13531 D56 -0.00340 -0.00045 0.01635 0.00000 0.01635 0.01295 D57 -0.03317 0.00045 0.01261 0.00000 0.01258 -0.02060 D58 3.11942 0.00064 -0.01001 0.00000 -0.01002 3.10940 D59 -0.00714 0.00041 0.00781 0.00000 0.00781 0.00067 D60 -3.13923 -0.00032 0.00703 0.00000 0.00703 -3.13220 D61 3.13160 0.00089 -0.01461 0.00000 -0.01458 3.11702 D62 -0.00048 0.00016 -0.01539 0.00000 -0.01537 -0.01585 D63 0.00432 -0.00074 0.00502 0.00000 0.00503 0.00934 D64 -3.13233 -0.00059 -0.00019 0.00000 -0.00020 -3.13253 D65 3.13644 -0.00001 0.00579 0.00000 0.00580 -3.14094 D66 -0.00020 0.00014 0.00057 0.00000 0.00058 0.00037 D67 -0.00056 0.00068 -0.01222 0.00000 -0.01223 -0.01278 D68 3.13656 0.00055 -0.00750 0.00000 -0.00750 3.12906 Item Value Threshold Converged? Maximum Force 0.005274 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 2.069033 0.001800 NO RMS Displacement 0.368563 0.001200 NO Predicted change in Energy=-2.098477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.177158 -0.778914 -0.376955 2 6 0 6.003040 0.410168 0.277874 3 16 0 4.658650 -1.511320 -0.778862 4 6 0 3.761648 -0.198233 -0.034289 5 6 0 4.633749 0.738528 0.480078 6 1 0 6.826087 1.024610 0.626303 7 6 0 2.312407 -0.155922 -0.020761 8 6 0 1.518692 0.971931 -0.007596 9 6 0 0.139452 0.651205 0.031593 10 16 0 -1.339728 1.577260 0.056570 11 6 0 -2.311277 0.093825 0.034025 12 6 0 -1.517834 -1.034244 0.024213 13 6 0 -3.756571 0.180468 0.037655 14 6 0 -0.137005 -0.714058 0.028615 15 1 0 1.923138 1.975733 -0.054764 16 1 0 4.295880 1.620570 1.012457 17 16 0 1.340929 -1.638594 0.016558 18 6 0 -4.562550 1.263341 -0.245292 19 6 0 -5.953669 0.978711 -0.144190 20 6 0 -6.207387 -0.316358 0.215383 21 16 0 -4.741199 -1.213380 0.452926 22 1 0 -4.167068 2.229637 -0.540009 23 1 0 -6.732617 1.707617 -0.339496 24 1 0 -1.920793 -2.040162 -0.007246 25 1 0 7.102448 -1.270797 -0.645284 26 1 0 -7.164699 -0.799703 0.355875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368588 0.000000 3 S 1.733152 2.572196 0.000000 4 C 2.507848 2.343381 1.755904 0.000000 5 C 2.327928 1.422555 2.578249 1.379368 0.000000 6 H 2.163408 1.084597 3.619837 3.364895 2.215755 7 C 3.930814 3.745719 2.813659 1.449921 2.537619 8 C 4.990310 4.528405 4.076852 2.529990 3.161627 9 C 6.218203 5.873705 5.075087 3.721047 4.517463 10 S 7.889429 7.438233 6.798368 5.402283 6.046922 11 C 8.543074 8.323905 7.198413 6.080327 6.989134 12 C 7.709672 7.662520 6.246718 5.345584 6.418139 13 C 9.988558 9.765268 8.622342 7.528094 8.420489 14 C 6.327508 6.247093 4.928078 3.933132 5.007387 15 H 5.078245 4.382606 4.490755 2.847220 3.027234 16 H 3.350701 2.217900 3.626177 2.165439 1.084242 17 S 4.927780 5.099116 3.414112 2.817287 4.087570 18 C 10.932954 10.612883 9.644375 8.454170 9.239779 19 C 12.259706 11.977657 10.918991 9.786964 10.608526 20 C 12.407328 12.232181 10.976667 9.972860 10.895554 21 S 10.958467 10.867622 9.484895 8.577080 9.576029 22 H 10.774089 10.363903 9.588801 8.307517 8.984340 23 H 13.147111 12.816453 11.845487 10.670286 11.437006 24 H 8.203917 8.298948 6.645610 5.973573 7.135870 25 H 1.081716 2.210557 2.459236 3.561552 3.376137 26 H 13.361985 13.223434 11.898975 10.949842 11.898948 6 7 8 9 10 6 H 0.000000 7 C 4.710165 0.000000 8 C 5.345377 1.379206 0.000000 9 C 6.723407 2.318605 1.416582 0.000000 10 S 8.204301 4.043265 2.922517 1.745329 0.000000 11 C 9.203726 4.630748 3.929562 2.513314 1.773413 12 C 8.615243 3.929913 3.639538 2.363766 2.617770 13 C 10.632579 6.078574 5.334497 3.924363 2.791507 14 C 7.201726 2.512683 2.363303 1.392975 2.587945 15 H 5.040575 2.167173 1.083245 2.223369 3.288992 16 H 2.627971 2.856156 3.028863 4.379230 5.716263 17 S 6.127920 1.772985 2.616681 2.585914 4.186794 18 C 11.424435 7.023514 6.092858 4.749757 3.252114 19 C 12.803044 8.344497 7.473612 6.104448 4.656932 20 C 13.108718 8.524576 7.835923 6.422797 5.225430 21 S 11.783071 7.148143 6.646344 5.241655 4.417553 22 H 11.120334 6.924168 5.847491 4.622152 2.962322 23 H 13.610206 9.240499 8.290686 6.962689 5.408984 24 H 9.289894 4.633630 4.571954 3.389628 3.664349 25 H 2.638599 4.957567 6.051017 7.255038 8.937246 26 H 14.111816 9.506411 8.869728 7.453919 6.298399 11 12 13 14 15 11 C 0.000000 12 C 1.379198 0.000000 13 C 1.447893 2.547086 0.000000 14 C 2.319517 1.417472 3.728473 0.000000 15 H 4.634623 4.572361 5.957399 3.389117 0.000000 16 H 6.851481 6.467142 8.238088 5.105771 2.625833 17 S 4.042300 2.921956 5.412387 1.743331 3.661613 18 C 2.552257 3.823850 1.379230 4.854954 6.527477 19 C 3.752573 4.874113 2.344675 6.060437 7.940160 20 C 3.921838 4.748032 2.506975 6.086262 8.451751 21 S 2.790840 3.256680 1.756348 4.650587 7.405510 22 H 2.887069 4.241427 2.168247 5.022955 6.114781 23 H 4.721450 5.902885 3.366196 7.035773 8.664586 24 H 2.169812 1.084084 2.881544 2.223002 5.559270 25 H 9.536344 8.649476 10.976833 7.292035 6.141166 26 H 4.945472 5.661457 3.560525 7.035831 9.511070 16 17 18 19 20 16 H 0.000000 17 S 4.510621 0.000000 18 C 8.954402 6.583377 0.000000 19 C 10.334557 7.751599 1.423534 0.000000 20 C 10.710071 7.665828 2.326620 1.367797 0.000000 21 S 9.487525 6.112569 2.579452 2.575246 1.735161 22 H 8.625694 6.753592 1.084892 2.216626 3.348971 23 H 11.111394 8.746774 2.217080 1.084532 2.163385 24 H 7.286136 3.286435 4.236588 5.039487 4.625576 25 H 4.357171 5.811059 11.943786 13.257962 13.371739 26 H 11.731738 8.553630 3.374720 2.208940 1.081576 21 22 23 24 25 21 S 0.000000 22 H 3.629037 0.000000 23 H 3.622969 2.625785 0.000000 24 H 2.974897 4.853944 6.108182 0.000000 25 H 11.894592 11.801106 14.155334 9.078430 0.000000 26 H 2.460468 4.354917 2.637592 5.400847 14.309987 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.214501 -0.228343 -0.154189 2 6 0 5.946587 0.976649 0.436785 3 16 0 4.757640 -1.072780 -0.564432 4 6 0 3.758069 0.214532 0.088933 5 6 0 4.553893 1.227264 0.582586 6 1 0 6.718641 1.657232 0.778970 7 6 0 2.309288 0.166152 0.057898 8 6 0 1.447749 1.241212 -0.006955 9 6 0 0.090281 0.836511 0.007298 10 16 0 -1.443048 1.667812 -0.056066 11 6 0 -2.320359 0.126748 -0.035079 12 6 0 -1.459187 -0.948389 0.033123 13 6 0 -3.767609 0.122351 -0.078032 14 6 0 -0.101509 -0.542094 0.062464 15 1 0 1.791053 2.265183 -0.090896 16 1 0 4.145446 2.110149 1.061405 17 16 0 1.430068 -1.371357 0.138617 18 6 0 -4.629059 1.137998 -0.436696 19 6 0 -6.002593 0.771419 -0.362731 20 6 0 -6.187717 -0.518881 0.051665 21 16 0 -4.677607 -1.309821 0.375338 22 1 0 -4.284402 2.112477 -0.766232 23 1 0 -6.818153 1.439972 -0.615928 24 1 0 -1.798339 -1.978040 0.038710 25 1 0 7.176449 -0.672999 -0.371092 26 1 0 -7.117550 -1.054432 0.187318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2868444 0.1092254 0.1018610 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.7177312475 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 7.92D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Lowest energy guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000879 -0.000017 0.000006 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008942 -0.000122 0.000433 Ang= -1.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03079255 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390376 0.000496908 0.000295299 2 6 0.000771169 -0.000004434 0.000474194 3 16 -0.000833535 -0.000692423 -0.000671486 4 6 0.000360598 -0.000290710 0.000653270 5 6 0.000012936 -0.000024236 -0.000219054 6 1 0.000069032 0.000192194 -0.000204026 7 6 -0.000270868 -0.000041840 -0.000225266 8 6 -0.000271631 0.000234233 0.000146821 9 6 -0.000689122 -0.000156565 0.000038044 10 16 0.000200394 0.000402997 -0.000240711 11 6 -0.000394165 0.000127333 0.000191288 12 6 0.000226855 0.000067687 -0.000168832 13 6 0.000530760 0.000003329 0.000241769 14 6 0.000173201 0.000319379 0.000143766 15 1 0.000114224 0.000148450 -0.000025532 16 1 -0.000025630 0.000105312 0.000050465 17 16 0.000834634 -0.000608870 -0.000502977 18 6 -0.000127441 -0.000120493 -0.000393210 19 6 0.000119644 -0.000050083 0.000066192 20 6 -0.000078690 0.000269089 -0.000067018 21 16 -0.000367653 -0.000303458 0.000057974 22 1 -0.000040379 0.000032220 0.000060276 23 1 0.000020051 0.000034496 0.000000998 24 1 0.000118134 -0.000022199 0.000161656 25 1 -0.000099296 -0.000007368 0.000058012 26 1 0.000037154 -0.000110949 0.000078086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834634 RMS 0.000310082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229870 RMS 0.000247802 Search for a local minimum. Step number 45 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 31 30 33 32 35 36 37 38 39 41 40 43 45 42 ITU= 0 -1 -1 0 -1 1 -1 1 -1 0 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68966. Iteration 1 RMS(Cart)= 0.03694412 RMS(Int)= 0.00070851 Iteration 2 RMS(Cart)= 0.00091411 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58626 0.00000 -0.00045 0.00000 -0.00045 2.58581 R2 3.27518 0.00050 0.00054 0.00000 0.00054 3.27572 R3 2.04415 -0.00010 -0.00005 0.00000 -0.00005 2.04410 R4 2.68824 0.00010 0.00075 0.00000 0.00075 2.68899 R5 2.04959 0.00010 0.00009 0.00000 0.00009 2.04968 R6 3.31818 -0.00012 -0.00039 0.00000 -0.00039 3.31779 R7 2.60663 0.00025 -0.00065 0.00000 -0.00065 2.60598 R8 2.73995 -0.00013 0.00050 0.00000 0.00050 2.74045 R9 2.04892 0.00012 0.00025 0.00000 0.00025 2.04917 R10 2.60632 0.00044 -0.00049 0.00000 -0.00049 2.60583 R11 3.35046 -0.00031 -0.00107 0.00000 -0.00107 3.34939 R12 2.67695 0.00013 0.00085 0.00000 0.00085 2.67780 R13 2.04704 0.00018 0.00025 0.00000 0.00025 2.04729 R14 3.29819 0.00003 -0.00006 0.00000 -0.00006 3.29813 R15 2.63234 -0.00006 -0.00051 0.00000 -0.00051 2.63184 R16 3.35126 0.00028 0.00004 0.00000 0.00004 3.35130 R17 2.60631 0.00018 -0.00002 0.00000 -0.00002 2.60628 R18 2.73612 -0.00011 0.00044 0.00000 0.00044 2.73657 R19 2.67863 -0.00022 0.00017 0.00000 0.00017 2.67880 R20 2.04862 -0.00003 0.00000 0.00000 0.00000 2.04862 R21 2.60637 0.00008 -0.00002 0.00000 -0.00002 2.60635 R22 3.31902 0.00041 0.00037 0.00000 0.00037 3.31939 R23 3.29442 0.00040 0.00049 0.00000 0.00049 3.29491 R24 2.69009 -0.00010 -0.00003 0.00000 -0.00003 2.69006 R25 2.05015 0.00000 -0.00002 0.00000 -0.00002 2.05013 R26 2.58476 -0.00007 -0.00017 0.00000 -0.00017 2.58459 R27 2.04947 0.00001 0.00000 0.00000 0.00000 2.04946 R28 3.27898 0.00003 -0.00010 0.00000 -0.00010 3.27887 R29 2.04388 0.00003 0.00008 0.00000 0.00008 2.04396 A1 1.94620 0.00069 0.00141 0.00000 0.00141 1.94760 A2 2.24285 -0.00031 -0.00042 0.00000 -0.00042 2.24243 A3 2.09413 -0.00037 -0.00098 0.00000 -0.00098 2.09315 A4 1.97254 -0.00051 -0.00108 0.00000 -0.00108 1.97146 A5 2.15241 0.00026 0.00014 0.00000 0.00014 2.15256 A6 2.15797 0.00025 0.00104 0.00000 0.00104 2.15901 A7 1.60404 -0.00063 -0.00133 0.00000 -0.00133 1.60271 A8 1.92090 0.00051 0.00127 0.00000 0.00127 1.92218 A9 2.13695 -0.00110 -0.00167 0.00000 -0.00167 2.13527 A10 2.22516 0.00058 0.00038 0.00000 0.00038 2.22553 A11 1.98102 -0.00007 -0.00028 0.00000 -0.00028 1.98074 A12 2.16219 0.00002 0.00055 0.00000 0.00055 2.16274 A13 2.13952 0.00005 -0.00037 0.00000 -0.00037 2.13915 A14 2.21326 0.00078 0.00077 0.00000 0.00077 2.21403 A15 2.12171 -0.00123 -0.00208 0.00000 -0.00208 2.11963 A16 1.94800 0.00045 0.00129 0.00000 0.00129 1.94929 A17 1.95566 -0.00020 -0.00049 0.00000 -0.00049 1.95517 A18 2.14421 0.00004 -0.00063 0.00000 -0.00063 2.14358 A19 2.18283 0.00015 0.00096 0.00000 0.00096 2.18379 A20 2.35383 -0.00001 0.00008 0.00000 0.00008 2.35391 A21 1.99883 -0.00031 -0.00079 0.00000 -0.00079 1.99804 A22 1.93036 0.00032 0.00072 0.00000 0.00072 1.93108 A23 1.59108 -0.00021 -0.00063 0.00000 -0.00063 1.59045 A24 1.94883 -0.00007 0.00052 0.00000 0.00052 1.94935 A25 2.09067 0.00011 -0.00045 0.00000 -0.00045 2.09022 A26 2.24365 -0.00004 -0.00007 0.00000 -0.00007 2.24358 A27 1.95589 0.00017 -0.00030 0.00000 -0.00030 1.95558 A28 2.14756 0.00003 -0.00067 0.00000 -0.00067 2.14688 A29 2.17948 -0.00020 0.00098 0.00000 0.00098 2.18045 A30 2.25208 -0.00021 -0.00057 0.00000 -0.00057 2.25150 A31 2.10913 0.00038 0.00027 0.00000 0.00027 2.10940 A32 1.92195 -0.00017 0.00030 0.00000 0.00030 1.92225 A33 1.99845 -0.00021 -0.00029 0.00000 -0.00029 1.99815 A34 1.93001 0.00049 0.00101 0.00000 0.00101 1.93102 A35 2.35468 -0.00029 -0.00074 0.00000 -0.00074 2.35394 A36 1.59197 -0.00043 -0.00097 0.00000 -0.00097 1.59100 A37 1.98178 0.00010 -0.00041 0.00000 -0.00040 1.98137 A38 2.14362 -0.00001 -0.00110 0.00000 -0.00110 2.14252 A39 2.15750 -0.00010 0.00145 0.00000 0.00145 2.15895 A40 1.97062 0.00006 0.00024 0.00000 0.00024 1.97086 A41 2.15881 -0.00007 -0.00021 0.00000 -0.00021 2.15860 A42 2.15372 0.00001 -0.00003 0.00000 -0.00003 2.15369 A43 1.94844 0.00002 0.00014 0.00000 0.00014 1.94858 A44 2.24140 0.00012 0.00003 0.00000 0.00003 2.24143 A45 2.09335 -0.00015 -0.00017 0.00000 -0.00017 2.09318 A46 1.60187 -0.00001 -0.00030 0.00000 -0.00030 1.60157 D1 0.01353 0.00004 0.00012 0.00000 0.00012 0.01365 D2 3.13110 0.00017 0.00526 0.00000 0.00526 3.13636 D3 -3.12465 -0.00003 0.00034 0.00000 0.00034 -3.12431 D4 -0.00708 0.00010 0.00548 0.00000 0.00548 -0.00160 D5 -0.01040 -0.00009 -0.00126 0.00000 -0.00126 -0.01166 D6 3.12811 -0.00002 -0.00146 0.00000 -0.00146 3.12665 D7 -0.01027 0.00004 0.00153 0.00000 0.00153 -0.00875 D8 3.09944 0.00003 -0.00158 0.00000 -0.00158 3.09786 D9 -3.12776 -0.00009 -0.00362 0.00000 -0.00362 -3.13138 D10 -0.01804 -0.00010 -0.00673 0.00000 -0.00673 -0.02477 D11 0.00456 0.00010 0.00207 0.00000 0.00207 0.00663 D12 3.12743 0.00003 0.00076 0.00000 0.00076 3.12819 D13 0.00219 -0.00010 -0.00240 0.00000 -0.00240 -0.00021 D14 -3.10799 -0.00009 0.00064 0.00000 0.00064 -3.10735 D15 -3.11948 0.00000 -0.00098 0.00000 -0.00098 -3.12046 D16 0.05352 0.00001 0.00206 0.00000 0.00206 0.05558 D17 -2.62694 0.00006 0.00588 0.00000 0.00588 -2.62106 D18 0.53857 0.00002 0.00733 0.00000 0.00733 0.54590 D19 0.49248 -0.00002 0.00433 0.00000 0.00433 0.49681 D20 -2.62520 -0.00007 0.00579 0.00000 0.00579 -2.61941 D21 -3.12012 0.00008 -0.00166 0.00000 -0.00166 -3.12178 D22 0.05352 0.00007 0.00305 0.00000 0.00305 0.05657 D23 -0.00044 0.00010 -0.00304 0.00000 -0.00304 -0.00348 D24 -3.10999 0.00009 0.00167 0.00000 0.00167 -3.10831 D25 3.13314 -0.00014 -0.00023 0.00000 -0.00023 3.13291 D26 0.01214 -0.00018 0.00102 0.00000 0.00102 0.01316 D27 -3.13515 0.00005 0.00266 0.00000 0.00266 -3.13250 D28 -0.01589 0.00007 0.00416 0.00000 0.00416 -0.01172 D29 -0.02645 0.00006 -0.00222 0.00000 -0.00222 -0.02867 D30 3.09281 0.00008 -0.00071 0.00000 -0.00071 3.09210 D31 3.10379 0.00017 0.00200 0.00000 0.00200 3.10579 D32 -0.01610 0.00016 0.00055 0.00000 0.00055 -0.01555 D33 -3.10777 -0.00019 -0.00154 0.00000 -0.00154 -3.10931 D34 0.02480 -0.00020 -0.00331 0.00000 -0.00331 0.02150 D35 0.01692 -0.00017 -0.00041 0.00000 -0.00041 0.01652 D36 -3.13369 -0.00019 -0.00217 0.00000 -0.00217 -3.13586 D37 0.01197 -0.00012 -0.00059 0.00000 -0.00059 0.01138 D38 -3.13719 -0.00006 -0.00135 0.00000 -0.00135 -3.13854 D39 -0.00462 0.00004 0.00046 0.00000 0.00046 -0.00416 D40 -3.12245 0.00002 0.00035 0.00000 0.00035 -3.12210 D41 -3.13782 -0.00003 0.00131 0.00000 0.00131 -3.13652 D42 0.02753 -0.00005 0.00120 0.00000 0.00120 0.02874 D43 0.28547 0.00012 0.07642 0.00000 0.07642 0.36189 D44 -2.84807 0.00006 0.07765 0.00000 0.07765 -2.77042 D45 -2.86511 0.00019 0.07551 0.00000 0.07551 -2.78960 D46 0.28454 0.00013 0.07675 0.00000 0.07675 0.36129 D47 -0.00800 0.00009 -0.00003 0.00000 -0.00003 -0.00803 D48 -3.13767 0.00011 0.00229 0.00000 0.00229 -3.13538 D49 3.10931 0.00011 0.00005 0.00000 0.00005 3.10936 D50 -0.02035 0.00013 0.00236 0.00000 0.00236 -0.01799 D51 3.13881 0.00003 -0.00052 0.00000 -0.00052 3.13829 D52 0.02223 -0.00005 0.00166 0.00000 0.00166 0.02389 D53 -0.01015 0.00009 -0.00165 0.00000 -0.00165 -0.01180 D54 -3.12673 0.00000 0.00053 0.00000 0.00053 -3.12620 D55 -3.13531 -0.00003 0.00060 0.00000 0.00060 -3.13471 D56 0.01295 -0.00008 0.00162 0.00000 0.00162 0.01457 D57 -0.02060 0.00021 0.00127 0.00000 0.00127 -0.01932 D58 3.10940 0.00019 -0.00098 0.00000 -0.00099 3.10842 D59 0.00067 -0.00005 0.00078 0.00000 0.00078 0.00145 D60 -3.13220 -0.00006 0.00070 0.00000 0.00070 -3.13149 D61 3.11702 0.00004 -0.00147 0.00000 -0.00147 3.11555 D62 -0.01585 0.00003 -0.00154 0.00000 -0.00154 -0.01739 D63 0.00934 -0.00001 0.00050 0.00000 0.00050 0.00984 D64 -3.13253 -0.00001 -0.00002 0.00000 -0.00002 -3.13254 D65 -3.14094 0.00000 0.00057 0.00000 0.00057 -3.14037 D66 0.00037 -0.00001 0.00005 0.00000 0.00005 0.00043 D67 -0.01278 0.00005 -0.00121 0.00000 -0.00121 -0.01399 D68 3.12906 0.00005 -0.00075 0.00000 -0.00075 3.12831 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.199079 0.001800 NO RMS Displacement 0.037022 0.001200 NO Predicted change in Energy=-3.561162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.173831 -0.769830 -0.398197 2 6 0 6.003850 0.400552 0.290057 3 16 0 4.653723 -1.487370 -0.821528 4 6 0 3.761259 -0.194291 -0.037987 5 6 0 4.634904 0.726379 0.501286 6 1 0 6.828993 1.004626 0.651566 7 6 0 2.311814 -0.150618 -0.022617 8 6 0 1.518711 0.976720 0.017186 9 6 0 0.139023 0.654970 0.047517 10 16 0 -1.340368 1.579965 0.090430 11 6 0 -2.310612 0.096406 0.037992 12 6 0 -1.516756 -1.030924 0.005235 13 6 0 -3.756175 0.182296 0.044545 14 6 0 -0.136058 -0.709950 0.016527 15 1 0 1.924061 1.981050 -0.009693 16 1 0 4.298375 1.592928 1.059596 17 16 0 1.342040 -1.634186 -0.016998 18 6 0 -4.563950 1.247725 -0.294000 19 6 0 -5.954312 0.968360 -0.170500 20 6 0 -6.205504 -0.304529 0.262256 21 16 0 -4.737816 -1.186170 0.543671 22 1 0 -4.169262 2.195214 -0.645357 23 1 0 -6.734649 1.684870 -0.402646 24 1 0 -1.920014 -2.035867 -0.046842 25 1 0 7.097634 -1.256756 -0.680242 26 1 0 -7.161861 -0.779649 0.434122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368350 0.000000 3 S 1.733437 2.573463 0.000000 4 C 2.506293 2.343217 1.755700 0.000000 5 C 2.327232 1.422952 2.578929 1.379023 0.000000 6 H 2.163316 1.084646 3.621029 3.365098 2.216762 7 C 3.929333 3.746022 2.812419 1.450184 2.537784 8 C 4.989301 4.530220 4.074737 2.530481 3.163492 9 C 6.216721 5.875350 5.072216 3.721444 4.519287 10 S 7.888187 7.440995 6.794802 5.402877 6.049900 11 C 8.539696 8.323840 7.193683 6.079300 6.989399 12 C 7.705586 7.660923 6.242330 5.344086 6.416938 13 C 9.985369 9.765552 8.617671 7.527313 8.421096 14 C 6.323787 6.245518 4.924299 3.931661 5.006008 15 H 5.077286 4.385488 4.487769 2.847491 3.030507 16 H 3.350391 2.218692 3.626725 2.165025 1.084375 17 S 4.923275 5.095774 3.411168 2.815379 4.084586 18 C 10.926176 10.617778 9.629357 8.453050 9.247875 19 C 12.254183 11.980490 10.908017 9.785787 10.613263 20 C 12.405670 12.229727 10.977090 9.971894 10.891940 21 S 10.960133 10.861188 9.495025 8.576504 9.565957 22 H 10.762535 10.372464 9.562297 8.304926 8.999201 23 H 13.139803 12.821803 11.829352 10.669034 11.445634 24 H 8.199794 8.296822 6.641912 5.972297 7.134241 25 H 1.081692 2.210094 2.458830 3.559877 3.375480 26 H 13.361644 13.219287 11.903173 10.948976 11.892699 6 7 8 9 10 6 H 0.000000 7 C 4.711053 0.000000 8 C 5.348113 1.378944 0.000000 9 C 6.726279 2.318385 1.417033 0.000000 10 S 8.208797 4.043035 2.922944 1.745296 0.000000 11 C 9.205092 4.629418 3.929262 2.512527 1.773434 12 C 8.614681 3.928570 3.639345 2.363393 2.618227 13 C 10.634402 6.077486 5.334443 3.923774 2.791363 14 C 7.201041 2.511267 2.362862 1.392708 2.588346 15 H 5.044703 2.166686 1.083378 2.224437 3.290500 16 H 2.629946 2.856145 3.031973 4.382269 5.721440 17 S 6.125110 1.772419 2.617100 2.586821 4.187794 18 C 11.434699 7.021762 6.096642 4.752467 3.263380 19 C 12.809761 8.342830 7.475384 6.105282 4.661611 20 C 13.105860 8.523471 7.833592 6.420263 5.220191 21 S 11.772948 7.147751 6.640739 5.236366 4.404496 22 H 11.138273 6.920627 5.854633 4.627499 2.987064 23 H 13.621544 9.238611 8.294316 6.964963 5.417785 24 H 9.288568 4.632831 4.572156 3.389563 3.664571 25 H 2.638130 4.955813 6.049727 7.253040 8.935368 26 H 14.105847 9.505514 8.866284 7.450537 6.290920 11 12 13 14 15 11 C 0.000000 12 C 1.379186 0.000000 13 C 1.448128 2.547243 0.000000 14 C 2.319343 1.417560 3.728557 0.000000 15 H 4.635364 4.572901 5.958484 3.389138 0.000000 16 H 6.852879 6.466221 8.239903 5.104453 2.632753 17 S 4.042256 2.921837 5.412503 1.743591 3.661794 18 C 2.552114 3.816696 1.379220 4.851303 6.535509 19 C 3.752375 4.870310 2.344343 6.058364 7.944819 20 C 3.921891 4.751639 2.506713 6.087933 8.449121 21 S 2.791422 3.269442 1.756544 4.656270 7.397168 22 H 2.885575 4.226940 2.167589 5.014459 6.130132 23 H 4.721174 5.896466 3.365859 7.032230 8.672680 24 H 2.169414 1.084085 2.880988 2.223639 5.560028 25 H 9.532156 8.644570 10.972756 7.287715 6.139942 26 H 4.945605 5.666947 3.560309 7.038547 9.506439 16 17 18 19 20 16 H 0.000000 17 S 4.507021 0.000000 18 C 8.971744 6.577450 0.000000 19 C 10.345086 7.748132 1.423518 0.000000 20 C 10.703625 7.668858 2.326717 1.367707 0.000000 21 S 9.467963 6.122068 2.579877 2.575247 1.735106 22 H 8.658550 6.740444 1.084881 2.217445 3.349442 23 H 11.129879 8.740581 2.216942 1.084530 2.163284 24 H 7.284279 3.286827 4.222968 5.031524 4.632332 25 H 4.357016 5.805964 11.933740 13.250066 13.370435 26 H 11.719955 8.558625 3.374840 2.208908 1.081616 21 22 23 24 25 21 S 0.000000 22 H 3.629160 0.000000 23 H 3.622944 2.626893 0.000000 24 H 3.001784 4.829015 6.095178 0.000000 25 H 11.898774 11.783898 14.144337 9.073378 0.000000 26 H 2.460335 4.355540 2.637526 5.411688 14.310927 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.212661 -0.225488 -0.153315 2 6 0 5.946041 0.964837 0.466703 3 16 0 4.756007 -1.058098 -0.588885 4 6 0 3.757733 0.213589 0.095764 5 6 0 4.552859 1.213577 0.614900 6 1 0 6.718741 1.637279 0.823373 7 6 0 2.308751 0.166180 0.060565 8 6 0 1.446916 1.241653 0.014889 9 6 0 0.089433 0.835178 0.016068 10 16 0 -1.444608 1.665701 -0.038761 11 6 0 -2.319244 0.122966 -0.045757 12 6 0 -1.456915 -0.952097 0.006975 13 6 0 -3.766628 0.117440 -0.091836 14 6 0 -0.099897 -0.544245 0.047413 15 1 0 1.790462 2.267003 -0.051005 16 1 0 4.143540 2.084006 1.115581 17 16 0 1.432465 -1.373623 0.111529 18 6 0 -4.625484 1.111301 -0.512380 19 6 0 -5.999619 0.751070 -0.420784 20 6 0 -6.187704 -0.511853 0.069392 21 16 0 -4.679838 -1.283636 0.445267 22 1 0 -4.277237 2.063048 -0.899507 23 1 0 -6.813539 1.404225 -0.715960 24 1 0 -1.795456 -1.981887 -0.005833 25 1 0 7.174329 -0.666518 -0.378579 26 1 0 -7.118674 -1.037312 0.233954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2876019 0.1091303 0.1019997 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.7443449761 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 8.04D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Lowest energy guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000413 -0.000007 0.000004 Ang= -0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000473 0.000010 -0.000002 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03082137 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072660 0.000143023 0.000103240 2 6 0.000412379 0.000144045 0.000183180 3 16 -0.000521293 -0.000465720 -0.000349059 4 6 -0.000109392 -0.000189550 0.000450962 5 6 0.000230276 -0.000001759 0.000077600 6 1 -0.000000822 0.000084568 -0.000027652 7 6 0.000174707 -0.000016965 -0.000014191 8 6 -0.000335922 0.000243587 -0.000335879 9 6 -0.000270483 0.000157835 0.000157855 10 16 0.000170987 0.000164012 -0.000126506 11 6 -0.000196661 -0.000042511 0.000083287 12 6 -0.000035830 0.000148161 0.000102991 13 6 0.000220873 0.000088755 0.000129646 14 6 -0.000056745 -0.000005478 0.000099467 15 1 0.000018142 0.000085362 0.000045422 16 1 0.000020022 0.000081150 -0.000045138 17 16 0.000473983 -0.000421231 -0.000458521 18 6 0.000069056 -0.000237930 -0.000218039 19 6 0.000063798 0.000194576 0.000141561 20 6 -0.000091607 -0.000003556 -0.000048016 21 16 -0.000169387 -0.000153485 -0.000051057 22 1 -0.000054764 0.000012718 0.000005604 23 1 -0.000008420 0.000024865 -0.000017710 24 1 0.000087498 0.000006717 0.000075051 25 1 -0.000040180 0.000032006 0.000001868 26 1 0.000022445 -0.000073196 0.000034035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521293 RMS 0.000188216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000829193 RMS 0.000162995 Search for a local minimum. Step number 46 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 31 30 33 32 35 36 37 38 39 41 40 43 42 45 46 ITU= 0 0 -1 -1 0 -1 1 -1 1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00285 0.01265 0.01433 0.01639 Eigenvalues --- 0.01679 0.01721 0.01734 0.01770 0.01859 Eigenvalues --- 0.01969 0.01975 0.02024 0.02072 0.02109 Eigenvalues --- 0.02194 0.02245 0.02316 0.02693 0.03011 Eigenvalues --- 0.03631 0.03808 0.03952 0.13311 0.13910 Eigenvalues --- 0.15655 0.15961 0.15978 0.15991 0.16007 Eigenvalues --- 0.16022 0.17042 0.19922 0.21951 0.22966 Eigenvalues --- 0.23258 0.23796 0.23873 0.24397 0.24645 Eigenvalues --- 0.24983 0.24997 0.25372 0.26644 0.27172 Eigenvalues --- 0.28617 0.28842 0.30212 0.30340 0.30868 Eigenvalues --- 0.31155 0.35382 0.35410 0.35444 0.35466 Eigenvalues --- 0.35489 0.35531 0.35806 0.35826 0.37535 Eigenvalues --- 0.38699 0.40043 0.41125 0.41539 0.42208 Eigenvalues --- 0.42443 0.45436 0.46767 0.47026 0.47954 Eigenvalues --- 0.49883 0.50392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 RFO step: Lambda=-9.26949877D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02129 -0.02129 Iteration 1 RMS(Cart)= 0.00912224 RMS(Int)= 0.00003220 Iteration 2 RMS(Cart)= 0.00005032 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58581 0.00013 -0.00001 0.00015 0.00014 2.58594 R2 3.27572 0.00037 0.00001 0.00114 0.00116 3.27688 R3 2.04410 -0.00005 0.00000 -0.00009 -0.00010 2.04401 R4 2.68899 0.00005 0.00002 0.00041 0.00043 2.68942 R5 2.04968 0.00004 0.00000 0.00005 0.00005 2.04974 R6 3.31779 0.00002 -0.00001 0.00111 0.00110 3.31889 R7 2.60598 0.00037 -0.00001 0.00040 0.00038 2.60636 R8 2.74045 -0.00008 0.00001 -0.00009 -0.00008 2.74037 R9 2.04917 0.00004 0.00001 0.00018 0.00019 2.04936 R10 2.60583 0.00049 -0.00001 0.00079 0.00078 2.60661 R11 3.34939 -0.00004 -0.00002 0.00083 0.00081 3.35020 R12 2.67780 0.00008 0.00002 0.00029 0.00031 2.67812 R13 2.04729 0.00009 0.00001 0.00028 0.00029 2.04758 R14 3.29813 -0.00002 0.00000 -0.00027 -0.00027 3.29786 R15 2.63184 0.00014 -0.00001 0.00016 0.00015 2.63198 R16 3.35130 0.00020 0.00000 0.00138 0.00138 3.35269 R17 2.60628 -0.00004 0.00000 -0.00012 -0.00012 2.60616 R18 2.73657 -0.00006 0.00001 -0.00055 -0.00054 2.73603 R19 2.67880 -0.00007 0.00000 -0.00024 -0.00023 2.67857 R20 2.04862 -0.00004 0.00000 -0.00007 -0.00007 2.04856 R21 2.60635 -0.00007 0.00000 -0.00014 -0.00014 2.60621 R22 3.31939 0.00019 0.00001 0.00118 0.00118 3.32057 R23 3.29491 0.00029 0.00001 0.00097 0.00098 3.29589 R24 2.69006 -0.00001 0.00000 -0.00017 -0.00017 2.68989 R25 2.05013 -0.00001 0.00000 0.00000 0.00000 2.05012 R26 2.58459 0.00010 0.00000 0.00013 0.00013 2.58472 R27 2.04946 0.00003 0.00000 0.00008 0.00008 2.04954 R28 3.27887 0.00002 0.00000 0.00022 0.00022 3.27910 R29 2.04396 0.00002 0.00000 0.00005 0.00005 2.04401 A1 1.94760 0.00032 0.00003 0.00137 0.00140 1.94900 A2 2.24243 -0.00017 -0.00001 -0.00073 -0.00074 2.24170 A3 2.09315 -0.00015 -0.00002 -0.00064 -0.00066 2.09249 A4 1.97146 -0.00024 -0.00002 -0.00100 -0.00103 1.97043 A5 2.15256 0.00017 0.00000 0.00103 0.00103 2.15359 A6 2.15901 0.00007 0.00002 0.00002 0.00004 2.15905 A7 1.60271 -0.00027 -0.00003 -0.00120 -0.00123 1.60148 A8 1.92218 0.00019 0.00003 0.00055 0.00057 1.92275 A9 2.13527 -0.00074 -0.00004 -0.00369 -0.00373 2.13154 A10 2.22553 0.00055 0.00001 0.00309 0.00309 2.22863 A11 1.98074 0.00000 -0.00001 0.00027 0.00026 1.98100 A12 2.16274 -0.00003 0.00001 -0.00057 -0.00056 2.16219 A13 2.13915 0.00004 -0.00001 0.00034 0.00033 2.13948 A14 2.21403 0.00067 0.00002 0.00360 0.00362 2.21765 A15 2.11963 -0.00083 -0.00004 -0.00408 -0.00413 2.11550 A16 1.94929 0.00016 0.00003 0.00047 0.00050 1.94978 A17 1.95517 -0.00009 -0.00001 -0.00013 -0.00015 1.95503 A18 2.14358 0.00006 -0.00001 0.00041 0.00039 2.14397 A19 2.18379 0.00003 0.00002 -0.00008 -0.00007 2.18372 A20 2.35391 0.00004 0.00000 -0.00023 -0.00022 2.35369 A21 1.99804 -0.00012 -0.00002 -0.00030 -0.00032 1.99772 A22 1.93108 0.00008 0.00002 0.00053 0.00055 1.93163 A23 1.59045 -0.00005 -0.00001 -0.00019 -0.00021 1.59025 A24 1.94935 -0.00005 0.00001 -0.00055 -0.00054 1.94881 A25 2.09022 0.00011 -0.00001 0.00071 0.00070 2.09092 A26 2.24358 -0.00006 0.00000 -0.00014 -0.00015 2.24343 A27 1.95558 0.00012 -0.00001 0.00073 0.00072 1.95630 A28 2.14688 0.00002 -0.00001 0.00058 0.00057 2.14745 A29 2.18045 -0.00014 0.00002 -0.00128 -0.00126 2.17920 A30 2.25150 -0.00011 -0.00001 -0.00075 -0.00077 2.25074 A31 2.10940 0.00019 0.00001 0.00141 0.00141 2.11081 A32 1.92225 -0.00008 0.00001 -0.00063 -0.00062 1.92163 A33 1.99815 -0.00010 -0.00001 -0.00048 -0.00049 1.99767 A34 1.93102 0.00021 0.00002 0.00080 0.00081 1.93184 A35 2.35394 -0.00011 -0.00002 -0.00033 -0.00034 2.35360 A36 1.59100 -0.00015 -0.00002 -0.00071 -0.00074 1.59026 A37 1.98137 0.00010 -0.00001 0.00073 0.00072 1.98209 A38 2.14252 0.00001 -0.00002 0.00047 0.00045 2.14297 A39 2.15895 -0.00011 0.00003 -0.00109 -0.00107 2.15789 A40 1.97086 -0.00001 0.00001 -0.00017 -0.00017 1.97069 A41 2.15860 -0.00001 0.00000 -0.00016 -0.00016 2.15843 A42 2.15369 0.00002 0.00000 0.00031 0.00031 2.15400 A43 1.94858 -0.00003 0.00000 0.00002 0.00002 1.94860 A44 2.24143 0.00010 0.00000 0.00112 0.00112 2.24255 A45 2.09318 -0.00007 0.00000 -0.00114 -0.00115 2.09203 A46 1.60157 0.00002 -0.00001 0.00007 0.00006 1.60163 D1 0.01365 0.00001 0.00000 0.00082 0.00082 0.01447 D2 3.13636 0.00006 0.00011 0.00371 0.00382 3.14018 D3 -3.12431 -0.00003 0.00001 -0.00102 -0.00102 -3.12532 D4 -0.00160 0.00002 0.00012 0.00187 0.00199 0.00039 D5 -0.01166 -0.00002 -0.00003 -0.00219 -0.00222 -0.01387 D6 3.12665 0.00002 -0.00003 -0.00053 -0.00056 3.12609 D7 -0.00875 0.00000 0.00003 0.00155 0.00158 -0.00716 D8 3.09786 0.00005 -0.00003 0.00293 0.00290 3.10076 D9 -3.13138 -0.00004 -0.00008 -0.00137 -0.00144 -3.13282 D10 -0.02477 0.00001 -0.00014 0.00001 -0.00013 -0.02490 D11 0.00663 0.00002 0.00004 0.00301 0.00305 0.00968 D12 3.12819 -0.00001 0.00002 0.00009 0.00011 3.12830 D13 -0.00021 -0.00001 -0.00005 -0.00312 -0.00317 -0.00338 D14 -3.10735 -0.00006 0.00001 -0.00445 -0.00444 -3.11179 D15 -3.12046 0.00004 -0.00002 0.00009 0.00008 -3.12038 D16 0.05558 -0.00001 0.00004 -0.00124 -0.00120 0.05439 D17 -2.62106 0.00004 0.00013 -0.00390 -0.00378 -2.62484 D18 0.54590 -0.00002 0.00016 -0.00316 -0.00301 0.54289 D19 0.49681 0.00000 0.00009 -0.00741 -0.00731 0.48950 D20 -2.61941 -0.00006 0.00012 -0.00667 -0.00654 -2.62595 D21 -3.12178 0.00017 -0.00004 0.00538 0.00535 -3.11643 D22 0.05657 0.00003 0.00006 -0.00017 -0.00010 0.05647 D23 -0.00348 0.00021 -0.00006 0.00464 0.00458 0.00110 D24 -3.10831 0.00006 0.00004 -0.00091 -0.00088 -3.10919 D25 3.13291 -0.00017 0.00000 -0.00644 -0.00644 3.12647 D26 0.01316 -0.00023 0.00002 -0.00585 -0.00583 0.00733 D27 -3.13250 -0.00006 0.00006 -0.00080 -0.00075 -3.13324 D28 -0.01172 -0.00006 0.00009 -0.00046 -0.00037 -0.01209 D29 -0.02867 0.00008 -0.00005 0.00491 0.00486 -0.02381 D30 3.09210 0.00008 -0.00002 0.00526 0.00524 3.09734 D31 3.10579 0.00006 0.00004 0.00193 0.00198 3.10777 D32 -0.01555 0.00006 0.00001 0.00161 0.00162 -0.01393 D33 -3.10931 -0.00009 -0.00003 -0.00302 -0.00306 -3.11237 D34 0.02150 -0.00011 -0.00007 -0.00397 -0.00404 0.01745 D35 0.01652 -0.00009 -0.00001 -0.00277 -0.00278 0.01374 D36 -3.13586 -0.00011 -0.00005 -0.00372 -0.00376 -3.13963 D37 0.01138 -0.00002 -0.00001 -0.00011 -0.00012 0.01126 D38 -3.13854 0.00002 -0.00003 0.00198 0.00195 -3.13659 D39 -0.00416 -0.00002 0.00001 -0.00141 -0.00140 -0.00556 D40 -3.12210 0.00002 0.00001 -0.00268 -0.00268 -3.12478 D41 -3.13652 -0.00007 0.00003 -0.00373 -0.00370 -3.14022 D42 0.02874 -0.00004 0.00003 -0.00501 -0.00498 0.02375 D43 0.36189 -0.00001 0.00163 -0.01435 -0.01272 0.34916 D44 -2.77042 -0.00007 0.00165 -0.01862 -0.01697 -2.78739 D45 -2.78960 0.00005 0.00161 -0.01187 -0.01026 -2.79986 D46 0.36129 -0.00002 0.00163 -0.01614 -0.01451 0.34678 D47 -0.00803 0.00007 0.00000 0.00274 0.00274 -0.00529 D48 -3.13538 0.00009 0.00005 0.00398 0.00403 -3.13135 D49 3.10936 0.00004 0.00000 0.00407 0.00407 3.11344 D50 -0.01799 0.00006 0.00005 0.00532 0.00537 -0.01262 D51 3.13829 0.00004 -0.00001 0.00081 0.00080 3.13909 D52 0.02389 -0.00003 0.00004 -0.00370 -0.00367 0.02022 D53 -0.01180 0.00010 -0.00004 0.00473 0.00469 -0.00710 D54 -3.12620 0.00003 0.00001 0.00022 0.00022 -3.12598 D55 -3.13471 -0.00001 0.00001 0.00120 0.00122 -3.13349 D56 0.01457 -0.00007 0.00003 -0.00233 -0.00230 0.01227 D57 -0.01932 0.00019 0.00003 0.00547 0.00550 -0.01383 D58 3.10842 0.00016 -0.00002 0.00425 0.00423 3.11265 D59 0.00145 -0.00009 0.00002 -0.00541 -0.00539 -0.00395 D60 -3.13149 -0.00004 0.00001 -0.00239 -0.00238 -3.13387 D61 3.11555 -0.00002 -0.00003 -0.00082 -0.00085 3.11470 D62 -0.01739 0.00003 -0.00003 0.00220 0.00217 -0.01522 D63 0.00984 0.00004 0.00001 0.00348 0.00349 0.01333 D64 -3.13254 0.00003 0.00000 0.00128 0.00128 -3.13127 D65 -3.14037 -0.00001 0.00001 0.00047 0.00048 -3.13990 D66 0.00043 -0.00002 0.00000 -0.00174 -0.00174 -0.00131 D67 -0.01399 0.00002 -0.00003 -0.00068 -0.00071 -0.01470 D68 3.12831 0.00002 -0.00002 0.00131 0.00129 3.12960 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.036635 0.001800 NO RMS Displacement 0.009132 0.001200 NO Predicted change in Energy=-1.479571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.170984 -0.779572 -0.390058 2 6 0 6.006797 0.395807 0.291195 3 16 0 4.647979 -1.491834 -0.814395 4 6 0 3.761341 -0.190346 -0.036885 5 6 0 4.638837 0.729882 0.497384 6 1 0 6.834229 0.999116 0.648819 7 6 0 2.312009 -0.143021 -0.026798 8 6 0 1.517289 0.983784 0.010051 9 6 0 0.137908 0.660172 0.042230 10 16 0 -1.342396 1.583483 0.084146 11 6 0 -2.311037 0.097751 0.039432 12 6 0 -1.515081 -1.028099 0.009606 13 6 0 -3.756488 0.180685 0.045810 14 6 0 -0.134885 -0.705369 0.015111 15 1 0 1.921305 1.988858 -0.015191 16 1 0 4.306013 1.602958 1.047884 17 16 0 1.344382 -1.628510 -0.023577 18 6 0 -4.565303 1.247572 -0.285267 19 6 0 -5.955519 0.966811 -0.164339 20 6 0 -6.206311 -0.311429 0.252815 21 16 0 -4.738218 -1.194703 0.527642 22 1 0 -4.171861 2.199458 -0.625971 23 1 0 -6.735909 1.685480 -0.389724 24 1 0 -1.915932 -2.034315 -0.035288 25 1 0 7.092728 -1.272603 -0.668005 26 1 0 -7.161976 -0.790097 0.418754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368422 0.000000 3 S 1.734048 2.575249 0.000000 4 C 2.505653 2.343776 1.756280 0.000000 5 C 2.326688 1.423178 2.580091 1.379225 0.000000 6 H 2.163998 1.084675 3.622916 3.365657 2.217017 7 C 3.927956 3.747388 2.810046 1.450139 2.539853 8 C 4.992633 4.536568 4.075490 2.533092 3.169546 9 C 6.217535 5.880114 5.070077 3.722756 4.524421 10 S 7.890487 7.447422 6.793346 5.404559 6.055952 11 C 8.538082 8.326980 7.189138 6.079688 6.993573 12 C 7.700461 7.660644 6.235170 5.342717 6.418655 13 C 9.983325 9.768738 8.612337 7.527434 8.425380 14 C 6.319308 6.245725 4.917560 3.930462 5.008089 15 H 5.085715 4.395786 4.493184 2.852216 3.038542 16 H 3.349961 2.218661 3.628052 2.165486 1.084474 17 S 4.914376 5.092648 3.399681 2.812505 4.084954 18 C 10.926488 10.622011 9.626468 8.453538 9.251851 19 C 12.253689 11.984598 10.904205 9.786349 10.617646 20 C 12.402817 12.233628 10.970319 9.972596 10.897769 21 S 10.955601 10.864667 9.486308 8.577292 9.572571 22 H 10.765906 10.377834 9.562988 8.306256 9.002777 23 H 13.140182 12.825891 11.826605 10.669371 11.449235 24 H 8.191364 8.293475 6.632210 5.969225 7.133689 25 H 1.081641 2.209730 2.458921 3.559176 3.374857 26 H 13.357474 13.222679 11.894878 10.949254 11.898559 6 7 8 9 10 6 H 0.000000 7 C 4.712898 0.000000 8 C 5.355195 1.379358 0.000000 9 C 6.732277 2.318750 1.417199 0.000000 10 S 8.216906 4.043242 2.922829 1.745153 0.000000 11 C 9.209762 4.629786 3.929631 2.512699 1.774166 12 C 8.615636 3.928271 3.639086 2.362985 2.618347 13 C 10.639396 6.077559 5.334695 3.923804 2.792338 14 C 7.202458 2.511032 2.362825 1.392786 2.588763 15 H 5.055425 2.167417 1.083531 2.224682 3.290280 16 H 2.629782 2.859971 3.039318 4.390135 5.730069 17 S 6.123313 1.772848 2.618226 2.588044 4.188947 18 C 11.440436 7.021252 6.095467 4.751051 3.261354 19 C 12.815613 8.342822 7.474862 6.104634 4.660787 20 C 13.112209 8.524571 7.835209 6.421640 5.222720 21 S 11.779179 7.149765 6.644176 5.239541 4.409832 22 H 11.144502 6.920029 5.852249 4.624933 2.981537 23 H 13.627117 9.237963 8.292616 6.963275 5.415251 24 H 9.286281 4.631689 4.571430 3.388882 3.664924 25 H 2.638476 4.954026 6.052815 7.253247 8.937242 26 H 14.111980 9.506504 8.868108 7.452071 6.293915 11 12 13 14 15 11 C 0.000000 12 C 1.379121 0.000000 13 C 1.447842 2.546837 0.000000 14 C 2.319748 1.417437 3.728545 0.000000 15 H 4.635946 4.572898 5.959073 3.389350 0.000000 16 H 6.860611 6.471910 8.248087 5.110437 2.639295 17 S 4.043023 2.922006 5.412659 1.744109 3.663094 18 C 2.551320 3.816999 1.379145 4.851063 6.534411 19 C 3.752205 4.871079 2.344759 6.058727 7.944255 20 C 3.922514 4.751884 2.507320 6.088834 8.451111 21 S 2.792847 3.268750 1.757171 4.657554 7.401282 22 H 2.884892 4.228424 2.167780 5.014598 6.127322 23 H 4.720652 5.897459 3.366162 7.032323 8.670621 24 H 2.169653 1.084050 2.881050 2.222783 5.559740 25 H 9.529383 8.637901 10.969370 7.281950 6.148733 26 H 4.946086 5.666698 3.560738 7.039185 9.508780 16 17 18 19 20 16 H 0.000000 17 S 4.512391 0.000000 18 C 8.977964 6.577591 0.000000 19 C 10.352450 7.748810 1.423430 0.000000 20 C 10.714754 7.669684 2.326569 1.367776 0.000000 21 S 9.481333 6.122912 2.579812 2.575423 1.735223 22 H 8.662099 6.741302 1.084879 2.216745 3.349000 23 H 11.135420 8.741149 2.216801 1.084570 2.163556 24 H 7.288045 3.285492 4.225215 5.034052 4.632353 25 H 4.356479 5.795295 11.933460 13.248601 13.365486 26 H 11.731892 8.559014 3.374975 2.209584 1.081645 21 22 23 24 25 21 S 0.000000 22 H 3.629313 0.000000 23 H 3.623229 2.625705 0.000000 24 H 2.997856 4.833524 6.098744 0.000000 25 H 11.891465 11.787619 14.144219 9.062918 0.000000 26 H 2.459709 4.355420 2.638873 5.410658 14.304211 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.210436 -0.236334 -0.146883 2 6 0 5.950243 0.959587 0.465204 3 16 0 4.750113 -1.063981 -0.582065 4 6 0 3.758116 0.216975 0.095885 5 6 0 4.557877 1.216793 0.608728 6 1 0 6.725812 1.631356 0.816968 7 6 0 2.309178 0.173233 0.056289 8 6 0 1.446073 1.248072 0.007297 9 6 0 0.088856 0.840158 0.011750 10 16 0 -1.445811 1.669185 -0.043666 11 6 0 -2.319338 0.124967 -0.040801 12 6 0 -1.455311 -0.948483 0.015190 13 6 0 -3.766456 0.116774 -0.085866 14 6 0 -0.098574 -0.539472 0.048421 15 1 0 1.788365 2.274029 -0.058197 16 1 0 4.152680 2.094096 1.100905 17 16 0 1.434932 -1.368230 0.107016 18 6 0 -4.626783 1.112222 -0.499341 19 6 0 -6.000610 0.750864 -0.408943 20 6 0 -6.187341 -0.517687 0.067211 21 16 0 -4.678641 -1.291411 0.436228 22 1 0 -4.280493 2.068396 -0.877199 23 1 0 -6.815021 1.406430 -0.697490 24 1 0 -1.791865 -1.978957 0.010848 25 1 0 7.170022 -0.683784 -0.368089 26 1 0 -7.117192 -1.046590 0.227192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866328 0.1091720 0.1019856 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.7235791735 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 8.01D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 -0.000053 0.000011 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2131.03083415 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122102 0.000057828 -0.000072566 2 6 -0.000038283 -0.000051515 -0.000120590 3 16 -0.000037141 0.000003338 0.000208377 4 6 -0.000103762 0.000067523 -0.000137925 5 6 0.000008726 -0.000064376 0.000121512 6 1 -0.000004180 -0.000039334 0.000027545 7 6 0.000052108 0.000020910 -0.000028663 8 6 -0.000051933 -0.000010775 -0.000022203 9 6 0.000082984 0.000008507 0.000053544 10 16 -0.000029326 -0.000044182 -0.000060013 11 6 -0.000020739 -0.000004812 0.000062532 12 6 0.000049885 -0.000011442 -0.000058711 13 6 -0.000009362 -0.000041124 -0.000054451 14 6 -0.000086482 -0.000004215 0.000000663 15 1 0.000014387 -0.000018081 -0.000000708 16 1 -0.000021046 -0.000028437 0.000003979 17 16 0.000055709 0.000073911 0.000036120 18 6 0.000005394 0.000085958 0.000213039 19 6 -0.000032568 -0.000094076 -0.000232524 20 6 -0.000008316 0.000069383 0.000162414 21 16 0.000040280 0.000011222 -0.000062280 22 1 0.000004717 0.000003483 -0.000001753 23 1 0.000001240 -0.000014799 -0.000016974 24 1 -0.000007132 0.000001998 -0.000027223 25 1 0.000011611 0.000002842 -0.000017215 26 1 0.000001128 0.000020266 0.000024070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232524 RMS 0.000067649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112939 RMS 0.000036279 Search for a local minimum. Step number 47 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 31 30 33 32 35 36 37 38 39 41 40 43 42 45 46 47 DE= -1.28D-05 DEPred=-1.48D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 8.4090D-02 1.1813D-01 Trust test= 8.64D-01 RLast= 3.94D-02 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 -1 0 -1 1 -1 1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00279 0.01352 0.01525 0.01639 Eigenvalues --- 0.01672 0.01718 0.01758 0.01775 0.01886 Eigenvalues --- 0.01969 0.02017 0.02074 0.02094 0.02192 Eigenvalues --- 0.02235 0.02256 0.02504 0.02879 0.03262 Eigenvalues --- 0.03493 0.03860 0.04029 0.13035 0.13935 Eigenvalues --- 0.15631 0.15939 0.15982 0.15993 0.16006 Eigenvalues --- 0.16020 0.16726 0.20247 0.21961 0.22823 Eigenvalues --- 0.23267 0.23801 0.23833 0.24418 0.24665 Eigenvalues --- 0.24965 0.24988 0.25260 0.26596 0.27027 Eigenvalues --- 0.28609 0.28789 0.30205 0.30336 0.30857 Eigenvalues --- 0.31151 0.35385 0.35406 0.35448 0.35463 Eigenvalues --- 0.35487 0.35526 0.35808 0.35830 0.37540 Eigenvalues --- 0.38685 0.40111 0.41126 0.41528 0.42230 Eigenvalues --- 0.42721 0.45273 0.46752 0.47003 0.47847 Eigenvalues --- 0.49977 0.50408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 RFO step: Lambda=-7.43781931D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86267 0.16503 -0.02770 Iteration 1 RMS(Cart)= 0.00343033 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58594 -0.00006 -0.00003 -0.00006 -0.00009 2.58585 R2 3.27688 0.00001 -0.00014 0.00029 0.00015 3.27703 R3 2.04401 0.00001 0.00001 0.00001 0.00002 2.04403 R4 2.68942 0.00006 -0.00004 0.00011 0.00007 2.68949 R5 2.04974 -0.00001 0.00000 -0.00002 -0.00003 2.04971 R6 3.31889 -0.00004 -0.00016 0.00008 -0.00008 3.31881 R7 2.60636 -0.00003 -0.00007 0.00005 -0.00002 2.60634 R8 2.74037 -0.00006 0.00003 -0.00024 -0.00021 2.74016 R9 2.04936 -0.00001 -0.00002 -0.00001 -0.00003 2.04933 R10 2.60661 -0.00001 -0.00012 0.00014 0.00002 2.60663 R11 3.35020 -0.00007 -0.00014 0.00000 -0.00014 3.35005 R12 2.67812 0.00000 -0.00002 -0.00004 -0.00006 2.67806 R13 2.04758 -0.00001 -0.00003 0.00001 -0.00002 2.04756 R14 3.29786 0.00001 0.00004 0.00004 0.00008 3.29794 R15 2.63198 0.00000 -0.00003 0.00013 0.00010 2.63208 R16 3.35269 -0.00002 -0.00019 0.00005 -0.00013 3.35255 R17 2.60616 0.00001 0.00002 0.00002 0.00003 2.60619 R18 2.73603 0.00000 0.00009 -0.00010 -0.00001 2.73602 R19 2.67857 -0.00002 0.00004 -0.00014 -0.00011 2.67846 R20 2.04856 0.00000 0.00001 -0.00001 0.00000 2.04856 R21 2.60621 0.00002 0.00002 0.00001 0.00003 2.60624 R22 3.32057 -0.00004 -0.00015 0.00000 -0.00016 3.32042 R23 3.29589 0.00000 -0.00012 0.00016 0.00004 3.29593 R24 2.68989 0.00002 0.00002 0.00003 0.00006 2.68995 R25 2.05012 0.00000 0.00000 0.00001 0.00001 2.05013 R26 2.58472 -0.00002 -0.00002 0.00000 -0.00002 2.58470 R27 2.04954 -0.00001 -0.00001 -0.00001 -0.00002 2.04952 R28 3.27910 0.00001 -0.00003 0.00006 0.00002 3.27912 R29 2.04401 -0.00001 -0.00001 -0.00001 -0.00002 2.04400 A1 1.94900 -0.00010 -0.00015 -0.00022 -0.00037 1.94863 A2 2.24170 0.00004 0.00009 0.00005 0.00014 2.24184 A3 2.09249 0.00005 0.00006 0.00016 0.00023 2.09271 A4 1.97043 0.00006 0.00011 0.00016 0.00027 1.97069 A5 2.15359 -0.00004 -0.00014 -0.00001 -0.00014 2.15345 A6 2.15905 -0.00002 0.00002 -0.00017 -0.00015 2.15890 A7 1.60148 0.00009 0.00013 0.00017 0.00030 1.60178 A8 1.92275 -0.00006 -0.00004 -0.00015 -0.00019 1.92256 A9 2.13154 -0.00002 0.00047 -0.00076 -0.00030 2.13125 A10 2.22863 0.00008 -0.00041 0.00093 0.00051 2.22914 A11 1.98100 0.00001 -0.00004 0.00007 0.00002 1.98103 A12 2.16219 0.00003 0.00009 0.00013 0.00022 2.16241 A13 2.13948 -0.00003 -0.00006 -0.00015 -0.00020 2.13928 A14 2.21765 0.00010 -0.00048 0.00111 0.00064 2.21828 A15 2.11550 -0.00008 0.00051 -0.00109 -0.00058 2.11492 A16 1.94978 -0.00001 -0.00003 -0.00002 -0.00005 1.94973 A17 1.95503 0.00000 0.00001 -0.00001 0.00000 1.95503 A18 2.14397 -0.00002 -0.00007 -0.00005 -0.00012 2.14385 A19 2.18372 0.00002 0.00004 0.00011 0.00014 2.18386 A20 2.35369 0.00003 0.00003 0.00008 0.00012 2.35381 A21 1.99772 0.00002 0.00002 0.00008 0.00010 1.99782 A22 1.93163 -0.00005 -0.00005 -0.00017 -0.00023 1.93140 A23 1.59025 0.00003 0.00001 0.00014 0.00015 1.59039 A24 1.94881 -0.00002 0.00009 -0.00014 -0.00005 1.94876 A25 2.09092 -0.00001 -0.00011 0.00009 -0.00002 2.09090 A26 2.24343 0.00003 0.00002 0.00005 0.00007 2.24351 A27 1.95630 0.00000 -0.00011 0.00010 0.00000 1.95630 A28 2.14745 0.00000 -0.00010 0.00005 -0.00004 2.14741 A29 2.17920 0.00001 0.00020 -0.00015 0.00005 2.17924 A30 2.25074 0.00002 0.00009 0.00007 0.00016 2.25090 A31 2.11081 -0.00002 -0.00019 0.00000 -0.00019 2.11062 A32 1.92163 0.00000 0.00009 -0.00007 0.00002 1.92165 A33 1.99767 0.00004 0.00006 0.00009 0.00015 1.99781 A34 1.93184 -0.00004 -0.00008 -0.00011 -0.00020 1.93164 A35 2.35360 0.00001 0.00003 0.00002 0.00005 2.35365 A36 1.59026 0.00004 0.00007 0.00006 0.00014 1.59040 A37 1.98209 -0.00001 -0.00011 0.00007 -0.00004 1.98206 A38 2.14297 0.00000 -0.00009 0.00011 0.00001 2.14298 A39 2.15789 0.00001 0.00019 -0.00022 -0.00003 2.15785 A40 1.97069 0.00000 0.00003 -0.00002 0.00001 1.97070 A41 2.15843 0.00001 0.00002 0.00003 0.00005 2.15848 A42 2.15400 -0.00001 -0.00004 0.00001 -0.00004 2.15396 A43 1.94860 0.00000 0.00000 -0.00001 -0.00002 1.94858 A44 2.24255 -0.00001 -0.00015 0.00008 -0.00007 2.24248 A45 2.09203 0.00001 0.00015 -0.00006 0.00009 2.09212 A46 1.60163 0.00001 -0.00002 0.00005 0.00004 1.60167 D1 0.01447 -0.00004 -0.00011 -0.00095 -0.00105 0.01341 D2 3.14018 -0.00006 -0.00038 -0.00199 -0.00237 3.13781 D3 -3.12532 0.00001 0.00015 0.00009 0.00023 -3.12509 D4 0.00039 -0.00001 -0.00012 -0.00096 -0.00108 -0.00069 D5 -0.01387 0.00008 0.00027 0.00192 0.00219 -0.01169 D6 3.12609 0.00003 0.00004 0.00099 0.00102 3.12711 D7 -0.00716 -0.00003 -0.00018 -0.00094 -0.00112 -0.00828 D8 3.10076 0.00000 -0.00044 0.00079 0.00035 3.10110 D9 -3.13282 -0.00001 0.00010 0.00011 0.00021 -3.13261 D10 -0.02490 0.00002 -0.00017 0.00184 0.00167 -0.02323 D11 0.00968 -0.00009 -0.00036 -0.00241 -0.00277 0.00691 D12 3.12830 -0.00005 0.00001 -0.00153 -0.00152 3.12678 D13 -0.00338 0.00009 0.00037 0.00233 0.00270 -0.00067 D14 -3.11179 0.00005 0.00063 0.00063 0.00125 -3.11054 D15 -3.12038 0.00004 -0.00004 0.00142 0.00138 -3.11900 D16 0.05439 0.00001 0.00022 -0.00029 -0.00007 0.05432 D17 -2.62484 -0.00002 0.00068 -0.00046 0.00022 -2.62462 D18 0.54289 -0.00002 0.00062 -0.00033 0.00029 0.54318 D19 0.48950 0.00003 0.00112 0.00056 0.00168 0.49118 D20 -2.62595 0.00003 0.00106 0.00069 0.00175 -2.62420 D21 -3.11643 0.00000 -0.00078 0.00140 0.00062 -3.11581 D22 0.05647 0.00000 0.00010 -0.00029 -0.00019 0.05628 D23 0.00110 0.00000 -0.00071 0.00127 0.00055 0.00165 D24 -3.10919 0.00000 0.00017 -0.00042 -0.00026 -3.10945 D25 3.12647 0.00001 0.00088 -0.00112 -0.00024 3.12623 D26 0.00733 0.00001 0.00083 -0.00102 -0.00019 0.00714 D27 -3.13324 0.00001 0.00018 -0.00020 -0.00003 -3.13327 D28 -0.01209 -0.00001 0.00017 -0.00091 -0.00075 -0.01284 D29 -0.02381 0.00001 -0.00073 0.00153 0.00080 -0.02301 D30 3.09734 -0.00001 -0.00074 0.00082 0.00008 3.09742 D31 3.10777 0.00001 -0.00022 0.00040 0.00019 3.10796 D32 -0.01393 0.00002 -0.00021 0.00109 0.00089 -0.01305 D33 -3.11237 0.00001 0.00038 0.00003 0.00041 -3.11196 D34 0.01745 0.00001 0.00046 0.00012 0.00059 0.01804 D35 0.01374 0.00000 0.00037 -0.00051 -0.00014 0.01360 D36 -3.13963 0.00000 0.00046 -0.00041 0.00004 -3.13958 D37 0.01126 -0.00004 0.00000 -0.00146 -0.00146 0.00980 D38 -3.13659 -0.00004 -0.00031 -0.00114 -0.00144 -3.13803 D39 -0.00556 0.00005 0.00020 0.00143 0.00163 -0.00393 D40 -3.12478 0.00002 0.00038 0.00123 0.00161 -3.12316 D41 -3.14022 0.00004 0.00054 0.00107 0.00161 -3.13860 D42 0.02375 0.00002 0.00072 0.00087 0.00159 0.02534 D43 0.34916 0.00000 0.00386 0.00025 0.00411 0.35327 D44 -2.78739 0.00002 0.00448 0.00104 0.00552 -2.78187 D45 -2.79986 0.00000 0.00350 0.00063 0.00413 -2.79573 D46 0.34678 0.00002 0.00412 0.00142 0.00554 0.35232 D47 -0.00529 -0.00003 -0.00038 -0.00061 -0.00099 -0.00628 D48 -3.13135 -0.00003 -0.00049 -0.00073 -0.00122 -3.13258 D49 3.11344 0.00000 -0.00056 -0.00041 -0.00097 3.11247 D50 -0.01262 -0.00001 -0.00067 -0.00053 -0.00120 -0.01382 D51 3.13909 -0.00004 -0.00012 -0.00094 -0.00106 3.13803 D52 0.02022 0.00002 0.00055 0.00096 0.00151 0.02173 D53 -0.00710 -0.00006 -0.00069 -0.00166 -0.00235 -0.00946 D54 -3.12598 0.00000 -0.00002 0.00024 0.00022 -3.12575 D55 -3.13349 -0.00002 -0.00015 -0.00068 -0.00083 -3.13432 D56 0.01227 -0.00001 0.00036 -0.00003 0.00034 0.01261 D57 -0.01383 -0.00001 -0.00072 0.00050 -0.00022 -0.01405 D58 3.11265 0.00000 -0.00061 0.00062 0.00001 3.11266 D59 -0.00395 0.00011 0.00076 0.00306 0.00382 -0.00012 D60 -3.13387 0.00004 0.00035 0.00128 0.00162 -3.13225 D61 3.11470 0.00005 0.00008 0.00115 0.00123 3.11593 D62 -0.01522 -0.00002 -0.00034 -0.00064 -0.00098 -0.01620 D63 0.01333 -0.00011 -0.00047 -0.00300 -0.00347 0.00986 D64 -3.13127 -0.00005 -0.00018 -0.00116 -0.00134 -3.13261 D65 -3.13990 -0.00004 -0.00005 -0.00122 -0.00127 -3.14117 D66 -0.00131 0.00002 0.00024 0.00062 0.00086 -0.00045 D67 -0.01470 0.00007 0.00006 0.00175 0.00181 -0.01289 D68 3.12960 0.00001 -0.00020 0.00009 -0.00011 3.12949 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.019018 0.001800 NO RMS Displacement 0.003431 0.001200 NO Predicted change in Energy=-1.878331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171082 -0.779267 -0.391022 2 6 0 6.007157 0.394445 0.293064 3 16 0 4.647532 -1.490937 -0.814718 4 6 0 3.761333 -0.189684 -0.036410 5 6 0 4.639344 0.728337 0.500777 6 1 0 6.834802 0.996200 0.652761 7 6 0 2.312128 -0.141672 -0.027501 8 6 0 1.517197 0.984988 0.009660 9 6 0 0.137890 0.661135 0.041187 10 16 0 -1.342723 1.584026 0.083102 11 6 0 -2.311107 0.098236 0.037578 12 6 0 -1.514915 -1.027410 0.005634 13 6 0 -3.756559 0.180936 0.045453 14 6 0 -0.134840 -0.704436 0.012314 15 1 0 1.921209 1.990087 -0.014184 16 1 0 4.306782 1.600267 1.053215 17 16 0 1.344691 -1.627197 -0.026303 18 6 0 -4.566152 1.246599 -0.287732 19 6 0 -5.956169 0.965247 -0.165539 20 6 0 -6.205895 -0.310675 0.259238 21 16 0 -4.737090 -1.192644 0.534532 22 1 0 -4.173521 2.197174 -0.633014 23 1 0 -6.737161 1.682402 -0.393602 24 1 0 -1.915601 -2.033588 -0.041523 25 1 0 7.092649 -1.271844 -0.670404 26 1 0 -7.161182 -0.788804 0.428818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368374 0.000000 3 S 1.734127 2.574962 0.000000 4 C 2.506043 2.343818 1.756238 0.000000 5 C 2.326886 1.423215 2.579879 1.379216 0.000000 6 H 2.163860 1.084660 3.622636 3.365633 2.216954 7 C 3.928130 3.747456 2.809687 1.450028 2.540065 8 C 4.993174 4.537488 4.075390 2.533401 3.170941 9 C 6.217795 5.880719 5.069602 3.722802 4.525354 10 S 7.890958 7.448485 6.792985 5.404787 6.057374 11 C 8.538223 8.327456 7.188501 6.079712 6.994309 12 C 7.700225 7.660669 6.234067 5.342504 6.418935 13 C 9.983515 9.769189 8.611841 7.527467 8.426040 14 C 6.319251 6.245837 4.916671 3.930332 5.008419 15 H 5.086527 4.397209 4.493465 2.852710 3.040634 16 H 3.350167 2.218808 3.627786 2.165346 1.084457 17 S 4.913865 5.091918 3.398371 2.811887 4.084250 18 C 10.927168 10.623481 9.626204 8.454175 9.253729 19 C 12.254158 11.985712 10.903795 9.786745 10.619086 20 C 12.402903 12.233437 10.970109 9.972346 10.897573 21 S 10.955171 10.863517 9.485810 8.576427 9.571250 22 H 10.767013 10.380446 9.562748 8.307522 9.006084 23 H 13.140874 12.827626 11.826185 10.670083 11.451420 24 H 8.190844 8.293213 6.630763 5.968885 7.133696 25 H 1.081652 2.209770 2.459151 3.559591 3.375070 26 H 13.357452 13.222090 11.894751 10.948823 11.897870 6 7 8 9 10 6 H 0.000000 7 C 4.712971 0.000000 8 C 5.356363 1.379369 0.000000 9 C 6.733121 2.318734 1.417167 0.000000 10 S 8.218392 4.043291 2.922907 1.745193 0.000000 11 C 9.210453 4.629913 3.929761 2.512858 1.774095 12 C 8.615773 3.928344 3.639157 2.363094 2.618254 13 C 10.640038 6.077693 5.334818 3.923945 2.792255 14 C 7.202655 2.511163 2.362919 1.392839 2.588639 15 H 5.057275 2.167347 1.083522 2.224726 3.290532 16 H 2.629857 2.860236 3.041276 4.391564 5.732215 17 S 6.122472 1.772772 2.618122 2.587931 4.188809 18 C 11.442420 7.021805 6.096230 4.751733 3.262188 19 C 12.817157 8.343204 7.475445 6.105143 4.661394 20 C 13.111925 8.524523 7.834997 6.421493 5.222199 21 S 11.777678 7.149258 6.643318 5.238828 4.408562 22 H 11.148037 6.921017 5.853776 4.626254 2.983653 23 H 13.629524 9.238555 8.293578 6.964076 5.416354 24 H 9.286075 4.631763 4.571490 3.388982 3.664813 25 H 2.638422 4.954190 6.053217 7.253375 8.937520 26 H 14.111129 9.506346 8.867711 7.451781 6.293196 11 12 13 14 15 11 C 0.000000 12 C 1.379138 0.000000 13 C 1.447837 2.546891 0.000000 14 C 2.319711 1.417380 3.728516 0.000000 15 H 4.636192 4.573033 5.959332 3.389468 0.000000 16 H 6.861784 6.472579 8.249094 5.111080 2.642397 17 S 4.043026 2.922004 5.412692 1.744130 3.662959 18 C 2.551429 3.816704 1.379163 4.851092 6.535553 19 C 3.752258 4.870802 2.344770 6.058659 7.945205 20 C 3.922463 4.752191 2.507316 6.088820 8.450922 21 S 2.792620 3.269472 1.757089 4.657442 7.400258 22 H 2.885103 4.227765 2.167808 5.014652 6.129565 23 H 4.720747 5.896976 3.366179 7.032241 8.672139 24 H 2.169643 1.084051 2.881112 2.222758 5.559840 25 H 9.529375 8.637531 10.969427 7.281803 6.149359 26 H 4.946022 5.667129 3.560734 7.039182 9.508329 16 17 18 19 20 16 H 0.000000 17 S 4.511749 0.000000 18 C 8.980656 6.577622 0.000000 19 C 10.354553 7.748723 1.423459 0.000000 20 C 10.714406 7.669818 2.326593 1.367763 0.000000 21 S 9.479505 6.123025 2.579775 2.575411 1.735236 22 H 8.666903 6.741259 1.084884 2.216757 3.349025 23 H 11.138613 8.740977 2.216847 1.084561 2.163515 24 H 7.288443 3.285557 4.224412 5.033346 4.633089 25 H 4.356712 5.794840 11.933844 13.248816 13.365604 26 H 11.730803 8.559200 3.374980 2.209527 1.081637 21 22 23 24 25 21 S 0.000000 22 H 3.629275 0.000000 23 H 3.623204 2.625749 0.000000 24 H 2.999971 4.831915 6.097539 0.000000 25 H 11.891210 11.788217 14.144534 9.062247 0.000000 26 H 2.459773 4.355419 2.638755 5.411731 14.304311 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.210568 -0.236202 -0.146884 2 6 0 5.950449 0.957961 0.468549 3 16 0 4.749773 -1.063172 -0.582081 4 6 0 3.757996 0.217294 0.097005 5 6 0 4.558145 1.214936 0.613442 6 1 0 6.726145 1.628206 0.822885 7 6 0 2.309194 0.174118 0.055905 8 6 0 1.445825 1.248784 0.007482 9 6 0 0.088742 0.840522 0.010877 10 16 0 -1.446244 1.669046 -0.044496 11 6 0 -2.319394 0.124695 -0.043204 12 6 0 -1.455017 -0.948617 0.010413 13 6 0 -3.766543 0.116278 -0.087045 14 6 0 -0.098488 -0.539247 0.045223 15 1 0 1.788015 2.274882 -0.056148 16 1 0 4.153065 2.090995 1.107889 17 16 0 1.435291 -1.367542 0.103846 18 6 0 -4.627473 1.110464 -0.502358 19 6 0 -6.001107 0.748479 -0.411066 20 6 0 -6.187211 -0.517505 0.072073 21 16 0 -4.677924 -1.289919 0.441496 22 1 0 -4.281727 2.065217 -0.884300 23 1 0 -6.815911 1.402431 -0.702125 24 1 0 -1.791269 -1.979176 0.003345 25 1 0 7.170068 -0.683140 -0.369543 26 1 0 -7.116849 -1.045779 0.235284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869588 0.1091645 0.1019955 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.7486989979 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 8.02D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000007 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2131.03083534 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010983 -0.000006209 0.000033422 2 6 -0.000011314 -0.000014620 0.000012275 3 16 0.000006233 0.000028931 -0.000052563 4 6 0.000039045 -0.000019702 0.000008104 5 6 -0.000013530 0.000017412 -0.000033149 6 1 0.000005949 0.000006903 -0.000019375 7 6 -0.000037377 -0.000021008 -0.000001661 8 6 0.000036075 -0.000006434 0.000035897 9 6 -0.000023389 -0.000022962 -0.000022617 10 16 -0.000008789 0.000003199 0.000020945 11 6 0.000041442 -0.000003621 -0.000018739 12 6 -0.000011085 -0.000016723 0.000008423 13 6 -0.000043424 0.000018810 0.000021277 14 6 0.000021961 0.000028142 -0.000013959 15 1 0.000007212 -0.000003723 -0.000006098 16 1 -0.000003416 0.000000681 -0.000000802 17 16 -0.000006551 0.000019027 0.000025311 18 6 -0.000005695 -0.000015300 -0.000088989 19 6 0.000005888 0.000021330 0.000084098 20 6 0.000004499 -0.000022412 -0.000048492 21 16 0.000011062 0.000012978 0.000018415 22 1 0.000012269 -0.000001054 0.000005805 23 1 0.000001595 0.000003436 0.000010647 24 1 -0.000009562 0.000001170 0.000017917 25 1 -0.000005302 -0.000010424 0.000007367 26 1 -0.000002810 0.000002174 -0.000003459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088989 RMS 0.000023774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045593 RMS 0.000012969 Search for a local minimum. Step number 48 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 31 30 33 32 35 36 37 38 39 41 40 43 42 45 46 47 48 DE= -1.18D-06 DEPred=-1.88D-06 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.4142D-01 4.3895D-02 Trust test= 6.31D-01 RLast= 1.46D-02 DXMaxT set to 8.41D-02 ITU= 1 1 0 0 -1 -1 0 -1 1 -1 1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00291 0.01349 0.01566 0.01647 Eigenvalues --- 0.01672 0.01719 0.01765 0.01772 0.01890 Eigenvalues --- 0.01970 0.02022 0.02076 0.02094 0.02193 Eigenvalues --- 0.02245 0.02274 0.02608 0.03127 0.03448 Eigenvalues --- 0.03670 0.03884 0.04364 0.13365 0.13930 Eigenvalues --- 0.15628 0.15937 0.15981 0.15993 0.16007 Eigenvalues --- 0.16019 0.16863 0.20316 0.21952 0.22784 Eigenvalues --- 0.23254 0.23790 0.23828 0.24416 0.24664 Eigenvalues --- 0.24966 0.24991 0.25288 0.26619 0.27186 Eigenvalues --- 0.28605 0.28763 0.30198 0.30330 0.30846 Eigenvalues --- 0.31148 0.35385 0.35408 0.35448 0.35463 Eigenvalues --- 0.35487 0.35527 0.35808 0.35831 0.37526 Eigenvalues --- 0.38664 0.40129 0.41137 0.41539 0.42194 Eigenvalues --- 0.42809 0.45310 0.46758 0.47110 0.47829 Eigenvalues --- 0.49959 0.50424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 RFO step: Lambda=-8.55484253D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71916 0.24297 0.04640 -0.00852 Iteration 1 RMS(Cart)= 0.00084886 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58585 -0.00001 0.00002 -0.00002 -0.00001 2.58584 R2 3.27703 -0.00001 -0.00008 0.00005 -0.00004 3.27699 R3 2.04403 0.00000 0.00000 0.00000 0.00000 2.04402 R4 2.68949 -0.00001 -0.00003 0.00003 0.00000 2.68949 R5 2.04971 0.00000 0.00001 0.00000 0.00001 2.04972 R6 3.31881 -0.00001 -0.00002 -0.00005 -0.00007 3.31874 R7 2.60634 -0.00002 -0.00002 -0.00004 -0.00005 2.60629 R8 2.74016 0.00001 0.00007 -0.00001 0.00006 2.74022 R9 2.04933 0.00000 0.00000 0.00000 0.00001 2.04933 R10 2.60663 -0.00003 -0.00004 -0.00003 -0.00007 2.60656 R11 3.35005 -0.00002 0.00000 -0.00011 -0.00011 3.34994 R12 2.67806 0.00001 0.00001 0.00004 0.00006 2.67811 R13 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R14 3.29794 0.00000 -0.00001 0.00001 0.00000 3.29794 R15 2.63208 -0.00002 -0.00004 -0.00001 -0.00005 2.63204 R16 3.35255 -0.00001 -0.00001 -0.00003 -0.00004 3.35251 R17 2.60619 -0.00001 0.00000 -0.00001 -0.00001 2.60618 R18 2.73602 0.00002 0.00003 0.00005 0.00007 2.73609 R19 2.67846 0.00001 0.00004 0.00001 0.00005 2.67851 R20 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R21 2.60624 -0.00001 0.00000 -0.00001 -0.00001 2.60623 R22 3.32042 -0.00001 0.00000 -0.00006 -0.00005 3.32036 R23 3.29593 -0.00001 -0.00004 0.00002 -0.00003 3.29590 R24 2.68995 0.00000 -0.00001 0.00001 0.00000 2.68995 R25 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R26 2.58470 0.00000 0.00000 0.00000 0.00000 2.58470 R27 2.04952 0.00000 0.00000 -0.00001 0.00000 2.04952 R28 3.27912 0.00000 -0.00002 0.00000 -0.00001 3.27911 R29 2.04400 0.00000 0.00000 0.00000 0.00000 2.04400 A1 1.94863 0.00001 0.00006 -0.00003 0.00004 1.94867 A2 2.24184 0.00000 -0.00002 0.00002 0.00001 2.24184 A3 2.09271 -0.00001 -0.00005 0.00001 -0.00004 2.09267 A4 1.97069 0.00000 -0.00005 0.00003 -0.00002 1.97068 A5 2.15345 0.00000 0.00000 -0.00005 -0.00005 2.15340 A6 2.15890 0.00001 0.00005 0.00002 0.00007 2.15898 A7 1.60178 -0.00001 -0.00005 -0.00001 -0.00005 1.60172 A8 1.92256 0.00001 0.00004 0.00004 0.00008 1.92264 A9 2.13125 0.00003 0.00021 -0.00009 0.00012 2.13137 A10 2.22914 -0.00004 -0.00026 0.00005 -0.00021 2.22894 A11 1.98103 -0.00001 -0.00002 -0.00004 -0.00005 1.98097 A12 2.16241 0.00001 -0.00004 0.00011 0.00008 2.16248 A13 2.13928 0.00000 0.00004 -0.00008 -0.00004 2.13925 A14 2.21828 -0.00005 -0.00031 0.00009 -0.00022 2.21806 A15 2.11492 0.00004 0.00030 -0.00014 0.00017 2.11509 A16 1.94973 0.00001 0.00001 0.00005 0.00006 1.94979 A17 1.95503 0.00000 0.00000 -0.00003 -0.00003 1.95500 A18 2.14385 -0.00001 0.00001 -0.00009 -0.00008 2.14377 A19 2.18386 0.00001 -0.00003 0.00011 0.00009 2.18395 A20 2.35381 0.00000 -0.00002 0.00004 0.00001 2.35382 A21 1.99782 -0.00001 -0.00002 -0.00001 -0.00003 1.99779 A22 1.93140 0.00001 0.00005 -0.00002 0.00002 1.93143 A23 1.59039 -0.00001 -0.00004 0.00001 -0.00003 1.59036 A24 1.94876 0.00001 0.00004 0.00002 0.00006 1.94882 A25 2.09090 -0.00001 -0.00002 -0.00003 -0.00006 2.09084 A26 2.24351 0.00000 -0.00002 0.00001 0.00000 2.24350 A27 1.95630 -0.00001 -0.00003 -0.00003 -0.00006 1.95624 A28 2.14741 0.00000 -0.00001 -0.00002 -0.00004 2.14737 A29 2.17924 0.00002 0.00004 0.00006 0.00010 2.17934 A30 2.25090 0.00000 -0.00002 0.00002 0.00000 2.25090 A31 2.11062 -0.00002 0.00000 -0.00006 -0.00006 2.11056 A32 1.92165 0.00001 0.00002 0.00003 0.00005 1.92171 A33 1.99781 0.00000 -0.00003 0.00003 0.00000 1.99782 A34 1.93164 0.00000 0.00003 -0.00001 0.00002 1.93167 A35 2.35365 0.00000 -0.00001 -0.00002 -0.00003 2.35362 A36 1.59040 0.00000 -0.00002 0.00000 -0.00002 1.59038 A37 1.98206 -0.00001 -0.00002 -0.00003 -0.00005 1.98201 A38 2.14298 -0.00001 -0.00003 -0.00004 -0.00007 2.14291 A39 2.15785 0.00002 0.00006 0.00008 0.00014 2.15799 A40 1.97070 0.00000 0.00000 0.00001 0.00001 1.97071 A41 2.15848 0.00000 -0.00001 0.00001 0.00000 2.15848 A42 2.15396 0.00000 0.00000 -0.00001 -0.00002 2.15395 A43 1.94858 0.00000 0.00000 -0.00001 0.00000 1.94858 A44 2.24248 0.00000 -0.00002 -0.00002 -0.00004 2.24244 A45 2.09212 0.00000 0.00002 0.00003 0.00004 2.09216 A46 1.60167 -0.00001 -0.00002 0.00000 -0.00002 1.60165 D1 0.01341 0.00002 0.00027 0.00013 0.00040 0.01381 D2 3.13781 0.00002 0.00057 0.00006 0.00063 3.13844 D3 -3.12509 0.00000 -0.00002 0.00014 0.00011 -3.12498 D4 -0.00069 0.00000 0.00028 0.00007 0.00034 -0.00035 D5 -0.01169 -0.00003 -0.00054 -0.00005 -0.00059 -0.01228 D6 3.12711 -0.00001 -0.00028 -0.00005 -0.00033 3.12678 D7 -0.00828 0.00000 0.00027 -0.00017 0.00009 -0.00818 D8 3.10110 -0.00001 -0.00022 -0.00010 -0.00032 3.10078 D9 -3.13261 0.00000 -0.00003 -0.00010 -0.00013 -3.13275 D10 -0.02323 -0.00001 -0.00052 -0.00003 -0.00055 -0.02379 D11 0.00691 0.00003 0.00068 -0.00005 0.00063 0.00755 D12 3.12678 0.00002 0.00043 0.00006 0.00049 3.12726 D13 -0.00067 -0.00003 -0.00066 0.00013 -0.00053 -0.00120 D14 -3.11054 -0.00001 -0.00018 0.00006 -0.00012 -3.11066 D15 -3.11900 -0.00001 -0.00040 0.00002 -0.00038 -3.11938 D16 0.05432 0.00000 0.00008 -0.00005 0.00003 0.05435 D17 -2.62462 0.00001 0.00013 0.00158 0.00171 -2.62291 D18 0.54318 0.00001 0.00010 0.00159 0.00169 0.54487 D19 0.49118 0.00000 -0.00016 0.00170 0.00155 0.49273 D20 -2.62420 0.00000 -0.00019 0.00172 0.00152 -2.62268 D21 -3.11581 -0.00002 -0.00039 -0.00019 -0.00058 -3.11639 D22 0.05628 0.00000 0.00008 -0.00004 0.00004 0.05632 D23 0.00165 -0.00002 -0.00035 -0.00020 -0.00055 0.00110 D24 -3.10945 0.00000 0.00012 -0.00006 0.00006 -3.10938 D25 3.12623 0.00001 0.00031 0.00018 0.00049 3.12672 D26 0.00714 0.00002 0.00028 0.00019 0.00047 0.00761 D27 -3.13327 0.00001 0.00006 0.00018 0.00023 -3.13304 D28 -0.01284 0.00001 0.00026 0.00010 0.00036 -0.01248 D29 -0.02301 -0.00001 -0.00043 0.00002 -0.00040 -0.02341 D30 3.09742 0.00000 -0.00023 -0.00005 -0.00027 3.09715 D31 3.10796 -0.00001 -0.00011 0.00004 -0.00007 3.10789 D32 -0.01305 -0.00001 -0.00031 0.00011 -0.00020 -0.01324 D33 -3.11196 0.00000 -0.00001 -0.00011 -0.00013 -3.11209 D34 0.01804 0.00000 -0.00004 0.00004 0.00000 0.01804 D35 0.01360 0.00000 0.00014 -0.00017 -0.00003 0.01357 D36 -3.13958 0.00000 0.00011 -0.00001 0.00010 -3.13949 D37 0.00980 0.00001 0.00041 -0.00003 0.00038 0.01018 D38 -3.13803 0.00001 0.00032 -0.00008 0.00023 -3.13779 D39 -0.00393 -0.00002 -0.00040 -0.00006 -0.00046 -0.00439 D40 -3.12316 -0.00001 -0.00035 -0.00018 -0.00052 -3.12369 D41 -3.13860 -0.00001 -0.00030 0.00000 -0.00030 -3.13890 D42 0.02534 -0.00001 -0.00025 -0.00011 -0.00036 0.02498 D43 0.35327 0.00000 -0.00002 -0.00069 -0.00072 0.35256 D44 -2.78187 0.00000 -0.00025 -0.00065 -0.00089 -2.78276 D45 -2.79573 0.00000 -0.00013 -0.00076 -0.00089 -2.79661 D46 0.35232 -0.00001 -0.00035 -0.00071 -0.00106 0.35125 D47 -0.00628 0.00001 0.00017 0.00015 0.00032 -0.00596 D48 -3.13258 0.00001 0.00021 -0.00006 0.00016 -3.13242 D49 3.11247 0.00001 0.00012 0.00027 0.00038 3.11285 D50 -0.01382 0.00000 0.00015 0.00006 0.00022 -0.01361 D51 3.13803 0.00002 0.00026 0.00031 0.00058 3.13861 D52 0.02173 -0.00001 -0.00027 -0.00008 -0.00035 0.02138 D53 -0.00946 0.00002 0.00047 0.00027 0.00074 -0.00872 D54 -3.12575 -0.00001 -0.00007 -0.00012 -0.00019 -3.12594 D55 -3.13432 0.00000 0.00019 -0.00028 -0.00009 -3.13441 D56 0.01261 0.00000 0.00001 -0.00024 -0.00023 0.01238 D57 -0.01405 -0.00001 -0.00014 -0.00013 -0.00026 -0.01431 D58 3.11266 -0.00001 -0.00017 0.00007 -0.00010 3.11256 D59 -0.00012 -0.00004 -0.00086 -0.00016 -0.00103 -0.00115 D60 -3.13225 -0.00002 -0.00036 -0.00021 -0.00057 -3.13281 D61 3.11593 -0.00001 -0.00032 0.00023 -0.00009 3.11583 D62 -0.01620 0.00001 0.00018 0.00019 0.00036 -0.01583 D63 0.00986 0.00004 0.00085 -0.00003 0.00082 0.01068 D64 -3.13261 0.00002 0.00033 -0.00003 0.00030 -3.13231 D65 -3.14117 0.00002 0.00034 0.00002 0.00036 -3.14081 D66 -0.00045 -0.00001 -0.00017 0.00001 -0.00016 -0.00061 D67 -0.01289 -0.00002 -0.00049 0.00015 -0.00034 -0.01323 D68 3.12949 0.00000 -0.00002 0.00016 0.00013 3.12962 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004563 0.001800 NO RMS Displacement 0.000849 0.001200 YES Predicted change in Energy=-2.065430D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171009 -0.778694 -0.391917 2 6 0 6.007009 0.394511 0.293014 3 16 0 4.647553 -1.489947 -0.816574 4 6 0 3.761313 -0.189750 -0.036632 5 6 0 4.639170 0.728083 0.501058 6 1 0 6.834656 0.996172 0.652874 7 6 0 2.312072 -0.141970 -0.027073 8 6 0 1.517247 0.984729 0.009697 9 6 0 0.137896 0.660945 0.041344 10 16 0 -1.342691 1.583903 0.082655 11 6 0 -2.311056 0.098106 0.037814 12 6 0 -1.514931 -1.027611 0.007007 13 6 0 -3.756544 0.180901 0.045228 14 6 0 -0.134832 -0.704622 0.013409 15 1 0 1.921380 1.989757 -0.015066 16 1 0 4.306455 1.599404 1.054373 17 16 0 1.344665 -1.627443 -0.024443 18 6 0 -4.565959 1.246632 -0.288142 19 6 0 -5.956005 0.965531 -0.165679 20 6 0 -6.205913 -0.310638 0.258248 21 16 0 -4.737230 -1.192763 0.533652 22 1 0 -4.173073 2.197283 -0.632926 23 1 0 -6.736906 1.682910 -0.393341 24 1 0 -1.915715 -2.033799 -0.039109 25 1 0 7.092601 -1.271023 -0.671642 26 1 0 -7.161290 -0.788689 0.427551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368370 0.000000 3 S 1.734108 2.574973 0.000000 4 C 2.505937 2.343754 1.756201 0.000000 5 C 2.326868 1.423214 2.579899 1.379189 0.000000 6 H 2.163832 1.084664 3.622635 3.365601 2.216998 7 C 3.928094 3.747377 2.809773 1.450060 2.539941 8 C 4.992841 4.537245 4.074992 2.533255 3.170758 9 C 6.217614 5.880545 5.069453 3.722755 4.525186 10 S 7.890677 7.448289 6.792657 5.404714 6.057240 11 C 8.538084 8.327256 7.188472 6.079643 6.994076 12 C 7.700310 7.660537 6.234441 5.342534 6.418684 13 C 9.983397 9.769032 8.611810 7.527433 8.425864 14 C 6.319288 6.245677 4.916991 3.930335 5.008147 15 H 5.085832 4.396828 4.492524 2.852380 3.040491 16 H 3.350174 2.218856 3.627792 2.165304 1.084461 17 S 4.914164 5.091810 3.399330 2.811991 4.083921 18 C 10.926810 10.623159 9.625845 8.453987 9.253438 19 C 12.253896 11.985415 10.903599 9.786602 10.618787 20 C 12.402822 12.233312 10.970129 9.972320 10.897418 21 S 10.955264 10.863519 9.486073 8.576508 9.571186 22 H 10.766362 10.379857 9.562052 8.307104 9.005559 23 H 13.140539 12.827253 11.825905 10.669896 11.451058 24 H 8.191145 8.293163 6.631493 5.969017 7.133462 25 H 1.081650 2.209768 2.459105 3.559477 3.375052 26 H 13.357463 13.222033 11.894888 10.948855 11.897766 6 7 8 9 10 6 H 0.000000 7 C 4.712905 0.000000 8 C 5.356179 1.379330 0.000000 9 C 6.732974 2.318705 1.417197 0.000000 10 S 8.218248 4.043263 2.922940 1.745193 0.000000 11 C 9.210259 4.629812 3.929732 2.512801 1.774072 12 C 8.615594 3.928292 3.639179 2.363100 2.618281 13 C 10.639897 6.077628 5.334816 3.923916 2.792220 14 C 7.202456 2.511086 2.362897 1.392815 2.588642 15 H 5.057039 2.167267 1.083521 2.224800 3.290657 16 H 2.629999 2.859978 3.041193 4.391334 5.732131 17 S 6.122264 1.772712 2.618089 2.587921 4.188806 18 C 11.442127 7.021658 6.096121 4.751615 3.262007 19 C 12.816863 8.343072 7.475334 6.105019 4.661192 20 C 13.111824 8.524431 7.834983 6.421444 5.222168 21 S 11.777700 7.149212 6.643379 5.238841 4.408647 22 H 11.147469 6.920713 5.853460 4.625952 2.983178 23 H 13.629141 9.238416 8.293427 6.963926 5.416080 24 H 9.285933 4.631775 4.571555 3.389017 3.664826 25 H 2.638381 4.954159 6.052869 7.253191 8.937211 26 H 14.111095 9.506288 8.867729 7.451759 6.293189 11 12 13 14 15 11 C 0.000000 12 C 1.379131 0.000000 13 C 1.447876 2.546917 0.000000 14 C 2.319681 1.417406 3.728533 0.000000 15 H 4.636232 4.573099 5.959396 3.389468 0.000000 16 H 6.861394 6.471995 8.248786 5.110495 2.642850 17 S 4.042980 2.921999 5.412697 1.744116 3.662898 18 C 2.551460 3.816813 1.379156 4.851104 6.535469 19 C 3.752264 4.870890 2.344729 6.058675 7.945118 20 C 3.922445 4.752103 2.507269 6.088777 8.451000 21 S 2.792583 3.269226 1.757060 4.657361 7.400447 22 H 2.885056 4.227904 2.167760 5.014598 6.129207 23 H 4.720767 5.897136 3.366145 7.032292 8.671975 24 H 2.169615 1.084051 2.881087 2.222839 5.559935 25 H 9.529250 8.637675 10.969318 7.281888 6.148603 26 H 4.946015 5.667036 3.560698 7.039155 9.508446 16 17 18 19 20 16 H 0.000000 17 S 4.510940 0.000000 18 C 8.980340 6.577638 0.000000 19 C 10.354149 7.748757 1.423462 0.000000 20 C 10.714101 7.669754 2.326603 1.367763 0.000000 21 S 9.479219 6.122897 2.579792 2.575404 1.735229 22 H 8.666420 6.741232 1.084883 2.216839 3.349074 23 H 11.138162 8.741070 2.216848 1.084559 2.163504 24 H 7.287747 3.285638 4.224576 5.033482 4.632873 25 H 4.356729 5.795228 11.933469 13.248558 13.365535 26 H 11.730518 8.559152 3.374980 2.209507 1.081638 21 22 23 24 25 21 S 0.000000 22 H 3.629268 0.000000 23 H 3.623190 2.625875 0.000000 24 H 2.999391 4.832219 6.097810 0.000000 25 H 11.891332 11.787539 14.144202 9.062653 0.000000 26 H 2.459796 4.355465 2.638705 5.411481 14.304345 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.210493 -0.235918 -0.147691 2 6 0 5.950342 0.957702 0.468774 3 16 0 4.749773 -1.062398 -0.583992 4 6 0 3.758004 0.217037 0.096951 5 6 0 4.558028 1.214405 0.614040 6 1 0 6.726063 1.627782 0.823378 7 6 0 2.309156 0.173721 0.056494 8 6 0 1.445946 1.248454 0.007827 9 6 0 0.088796 0.840314 0.011271 10 16 0 -1.446116 1.668941 -0.044605 11 6 0 -2.319329 0.124652 -0.042852 12 6 0 -1.455097 -0.948718 0.011758 13 6 0 -3.766503 0.116366 -0.087171 14 6 0 -0.098520 -0.539401 0.046357 15 1 0 1.788333 2.274437 -0.056566 16 1 0 4.152830 2.089837 1.109510 17 16 0 1.435171 -1.367786 0.105640 18 6 0 -4.627212 1.110712 -0.502533 19 6 0 -6.000915 0.749029 -0.411047 20 6 0 -6.187206 -0.517317 0.071072 21 16 0 -4.678067 -1.289997 0.440513 22 1 0 -4.281197 2.065622 -0.883837 23 1 0 -6.815629 1.403300 -0.701628 24 1 0 -1.791522 -1.979226 0.005579 25 1 0 7.170001 -0.682630 -0.370759 26 1 0 -7.116950 -1.045520 0.233919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869163 0.1091648 0.1019986 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 632 primitive gaussians, 302 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1603.7524229738 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 8.02D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/tmp/Gau-32764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 0.000002 0.000005 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2131.03083553 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003152 0.000003950 -0.000001173 2 6 0.000002293 -0.000007181 0.000001960 3 16 -0.000004075 -0.000003521 0.000001085 4 6 -0.000002080 -0.000004642 0.000001873 5 6 0.000003153 0.000004704 -0.000007193 6 1 0.000000832 -0.000000686 -0.000002510 7 6 0.000000249 -0.000008676 0.000001303 8 6 -0.000002165 0.000004280 -0.000005147 9 6 -0.000000589 -0.000000491 0.000000985 10 16 0.000000322 0.000000373 -0.000000300 11 6 -0.000000960 -0.000000999 0.000000967 12 6 -0.000000601 0.000002709 -0.000003716 13 6 -0.000001047 -0.000001739 -0.000004181 14 6 -0.000001922 0.000001175 0.000006426 15 1 0.000000280 -0.000001757 -0.000003341 16 1 0.000001146 -0.000001451 -0.000003287 17 16 0.000000404 0.000001764 -0.000002092 18 6 0.000002006 0.000003112 0.000006843 19 6 0.000001247 0.000002855 0.000002285 20 6 -0.000001823 0.000001070 -0.000002389 21 16 0.000000314 0.000004390 0.000009601 22 1 -0.000000015 0.000000538 -0.000001368 23 1 -0.000000008 0.000001312 0.000000343 24 1 0.000000704 -0.000000154 0.000002804 25 1 -0.000000847 -0.000002367 -0.000001715 26 1 0.000000030 0.000001430 0.000001937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009601 RMS 0.000003038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005200 RMS 0.000001531 Search for a local minimum. Step number 49 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 31 30 33 32 35 36 37 38 39 41 40 43 42 45 46 47 48 49 DE= -1.98D-07 DEPred=-2.07D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 4.82D-03 DXMaxT set to 8.41D-02 ITU= 0 1 1 0 0 -1 -1 0 -1 1 -1 1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 1 -1 1 1 -1 1 -1 0 1 0 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00308 0.01352 0.01569 0.01649 Eigenvalues --- 0.01674 0.01720 0.01765 0.01773 0.01889 Eigenvalues --- 0.01971 0.02022 0.02082 0.02094 0.02193 Eigenvalues --- 0.02249 0.02325 0.02676 0.03290 0.03463 Eigenvalues --- 0.03624 0.03894 0.04316 0.13280 0.13937 Eigenvalues --- 0.15630 0.15941 0.15980 0.15993 0.16007 Eigenvalues --- 0.16020 0.16853 0.20292 0.21950 0.22768 Eigenvalues --- 0.23256 0.23787 0.23827 0.24399 0.24661 Eigenvalues --- 0.24971 0.24980 0.25271 0.26620 0.27232 Eigenvalues --- 0.28575 0.28722 0.30193 0.30327 0.30830 Eigenvalues --- 0.31146 0.35384 0.35412 0.35448 0.35461 Eigenvalues --- 0.35487 0.35530 0.35808 0.35831 0.37525 Eigenvalues --- 0.38676 0.40126 0.41144 0.41537 0.42164 Eigenvalues --- 0.42780 0.45407 0.46749 0.47154 0.47770 Eigenvalues --- 0.49934 0.50430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.24844735D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.78339 0.15418 0.05432 0.00902 -0.00091 Iteration 1 RMS(Cart)= 0.00015650 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58584 0.00000 0.00001 -0.00001 0.00000 2.58584 R2 3.27699 0.00000 -0.00001 0.00002 0.00001 3.27700 R3 2.04402 0.00000 0.00000 0.00000 0.00000 2.04402 R4 2.68949 0.00000 -0.00001 0.00000 0.00000 2.68948 R5 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R6 3.31874 0.00000 0.00001 -0.00002 -0.00001 3.31873 R7 2.60629 0.00000 0.00001 0.00001 0.00002 2.60630 R8 2.74022 0.00000 0.00000 0.00001 0.00001 2.74022 R9 2.04933 0.00000 0.00000 0.00000 0.00000 2.04933 R10 2.60656 0.00001 0.00001 0.00001 0.00002 2.60657 R11 3.34994 0.00000 0.00003 -0.00004 -0.00002 3.34993 R12 2.67811 0.00000 -0.00001 0.00001 0.00000 2.67811 R13 2.04756 0.00000 0.00000 0.00000 0.00000 2.04755 R14 3.29794 0.00000 0.00000 0.00000 0.00000 3.29794 R15 2.63204 0.00000 0.00000 0.00000 0.00000 2.63204 R16 3.35251 0.00000 0.00001 0.00000 0.00001 3.35252 R17 2.60618 0.00000 0.00000 0.00000 0.00000 2.60618 R18 2.73609 0.00000 -0.00001 0.00000 -0.00001 2.73608 R19 2.67851 0.00000 0.00000 0.00000 0.00000 2.67850 R20 2.04856 0.00000 0.00000 0.00000 0.00000 2.04856 R21 2.60623 0.00000 0.00000 0.00000 0.00000 2.60623 R22 3.32036 0.00000 0.00001 -0.00001 0.00000 3.32037 R23 3.29590 0.00000 0.00000 0.00001 0.00000 3.29590 R24 2.68995 0.00000 0.00000 0.00000 0.00000 2.68995 R25 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R26 2.58470 0.00000 0.00000 0.00000 0.00000 2.58470 R27 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R28 3.27911 0.00000 0.00000 0.00000 0.00000 3.27911 R29 2.04400 0.00000 0.00000 0.00000 0.00000 2.04400 A1 1.94867 0.00000 0.00001 -0.00001 0.00000 1.94866 A2 2.24184 0.00000 0.00000 0.00001 0.00000 2.24185 A3 2.09267 0.00000 0.00000 0.00000 0.00000 2.09267 A4 1.97068 0.00000 -0.00001 0.00000 0.00000 1.97067 A5 2.15340 0.00000 0.00001 -0.00001 0.00000 2.15340 A6 2.15898 0.00000 -0.00001 0.00001 0.00000 2.15898 A7 1.60172 0.00000 0.00000 0.00000 0.00001 1.60173 A8 1.92264 0.00000 -0.00001 0.00000 -0.00001 1.92263 A9 2.13137 0.00000 0.00002 -0.00001 0.00002 2.13139 A10 2.22894 0.00000 -0.00001 0.00000 -0.00001 2.22893 A11 1.98097 0.00000 0.00001 0.00000 0.00001 1.98098 A12 2.16248 0.00000 -0.00003 0.00002 -0.00001 2.16247 A13 2.13925 0.00000 0.00002 -0.00002 0.00000 2.13925 A14 2.21806 0.00000 -0.00002 0.00000 -0.00002 2.21804 A15 2.11509 0.00000 0.00003 -0.00001 0.00003 2.11511 A16 1.94979 0.00000 -0.00001 0.00001 -0.00001 1.94978 A17 1.95500 0.00000 0.00001 0.00000 0.00000 1.95501 A18 2.14377 0.00000 0.00002 -0.00002 0.00000 2.14377 A19 2.18395 0.00000 -0.00003 0.00002 0.00000 2.18394 A20 2.35382 0.00000 -0.00001 0.00001 0.00000 2.35382 A21 1.99779 0.00000 0.00000 0.00000 0.00000 1.99778 A22 1.93143 0.00000 0.00001 -0.00001 0.00000 1.93142 A23 1.59036 0.00000 0.00000 0.00000 0.00000 1.59036 A24 1.94882 0.00000 -0.00001 0.00000 -0.00001 1.94881 A25 2.09084 0.00000 0.00001 -0.00001 0.00000 2.09084 A26 2.24350 0.00000 0.00000 0.00001 0.00001 2.24351 A27 1.95624 0.00000 0.00001 0.00000 0.00000 1.95624 A28 2.14737 0.00000 0.00001 0.00000 0.00001 2.14738 A29 2.17934 0.00000 -0.00001 0.00000 -0.00001 2.17933 A30 2.25090 0.00000 0.00000 0.00000 -0.00001 2.25089 A31 2.11056 0.00000 0.00001 0.00000 0.00001 2.11058 A32 1.92171 0.00000 -0.00001 0.00001 0.00000 1.92170 A33 1.99782 0.00000 -0.00001 0.00001 0.00000 1.99782 A34 1.93167 0.00000 0.00000 0.00000 0.00000 1.93166 A35 2.35362 0.00000 0.00000 -0.00001 0.00000 2.35362 A36 1.59038 0.00000 0.00000 0.00001 0.00001 1.59039 A37 1.98201 0.00000 0.00001 -0.00001 0.00000 1.98201 A38 2.14291 0.00000 0.00001 -0.00001 0.00000 2.14291 A39 2.15799 0.00000 -0.00002 0.00001 -0.00001 2.15798 A40 1.97071 0.00000 0.00000 0.00000 0.00000 1.97071 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.15395 0.00000 0.00000 0.00000 0.00000 2.15394 A43 1.94858 0.00000 0.00000 0.00000 0.00000 1.94858 A44 2.24244 0.00000 0.00000 0.00000 0.00001 2.24244 A45 2.09216 0.00000 -0.00001 0.00000 -0.00001 2.09216 A46 1.60165 0.00000 0.00000 0.00000 0.00000 1.60165 D1 0.01381 0.00000 -0.00003 -0.00004 -0.00007 0.01374 D2 3.13844 0.00000 -0.00001 0.00001 0.00000 3.13843 D3 -3.12498 0.00000 -0.00003 -0.00002 -0.00005 -3.12503 D4 -0.00035 0.00000 -0.00002 0.00003 0.00002 -0.00033 D5 -0.01228 0.00000 0.00001 0.00003 0.00003 -0.01224 D6 3.12678 0.00000 0.00001 0.00000 0.00002 3.12680 D7 -0.00818 0.00000 0.00004 0.00004 0.00008 -0.00810 D8 3.10078 0.00000 0.00002 0.00000 0.00003 3.10081 D9 -3.13275 0.00000 0.00002 -0.00001 0.00001 -3.13273 D10 -0.02379 0.00000 0.00001 -0.00005 -0.00004 -0.02383 D11 0.00755 0.00000 0.00001 0.00000 0.00001 0.00756 D12 3.12726 0.00000 -0.00001 -0.00001 -0.00002 3.12725 D13 -0.00120 0.00000 -0.00003 -0.00002 -0.00005 -0.00125 D14 -3.11066 0.00000 -0.00002 0.00002 0.00000 -3.11066 D15 -3.11938 0.00000 -0.00001 -0.00002 -0.00002 -3.11940 D16 0.05435 0.00000 0.00001 0.00002 0.00003 0.05438 D17 -2.62291 0.00000 -0.00035 0.00005 -0.00030 -2.62321 D18 0.54487 0.00000 -0.00035 0.00004 -0.00032 0.54455 D19 0.49273 0.00000 -0.00038 0.00004 -0.00033 0.49240 D20 -2.62268 0.00000 -0.00038 0.00003 -0.00035 -2.62303 D21 -3.11639 0.00000 0.00004 0.00002 0.00006 -3.11632 D22 0.05632 0.00000 0.00001 0.00002 0.00003 0.05635 D23 0.00110 0.00000 0.00005 0.00003 0.00008 0.00117 D24 -3.10938 0.00000 0.00001 0.00003 0.00004 -3.10934 D25 3.12672 0.00000 -0.00004 -0.00001 -0.00005 3.12667 D26 0.00761 0.00000 -0.00004 -0.00002 -0.00006 0.00755 D27 -3.13304 0.00000 -0.00004 0.00000 -0.00005 -3.13308 D28 -0.01248 0.00000 -0.00003 -0.00003 -0.00006 -0.01254 D29 -0.02341 0.00000 0.00000 0.00000 -0.00001 -0.02342 D30 3.09715 0.00000 0.00001 -0.00003 -0.00002 3.09713 D31 3.10789 0.00000 -0.00001 -0.00003 -0.00005 3.10784 D32 -0.01324 0.00000 -0.00003 -0.00001 -0.00003 -0.01327 D33 -3.11209 0.00000 0.00003 0.00005 0.00008 -3.11201 D34 0.01804 0.00000 -0.00001 0.00002 0.00001 0.01805 D35 0.01357 0.00000 0.00004 0.00003 0.00007 0.01364 D36 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13948 D37 0.01018 0.00000 0.00001 -0.00002 -0.00001 0.01017 D38 -3.13779 0.00000 0.00002 -0.00001 0.00001 -3.13778 D39 -0.00439 0.00000 0.00001 0.00004 0.00005 -0.00434 D40 -3.12369 0.00000 0.00003 -0.00002 0.00001 -3.12368 D41 -3.13890 0.00000 0.00000 0.00003 0.00002 -3.13888 D42 0.02498 0.00000 0.00002 -0.00003 -0.00001 0.02497 D43 0.35256 0.00000 0.00007 -0.00003 0.00004 0.35260 D44 -2.78276 0.00000 0.00006 0.00000 0.00006 -2.78270 D45 -2.79661 0.00000 0.00009 -0.00002 0.00007 -2.79654 D46 0.35125 0.00000 0.00007 0.00002 0.00009 0.35134 D47 -0.00596 0.00000 -0.00003 -0.00004 -0.00007 -0.00603 D48 -3.13242 0.00000 0.00001 0.00000 0.00001 -3.13241 D49 3.11285 0.00000 -0.00006 0.00002 -0.00004 3.11281 D50 -0.01361 0.00000 -0.00001 0.00006 0.00004 -0.01356 D51 3.13861 0.00000 -0.00007 -0.00002 -0.00008 3.13853 D52 0.02138 0.00000 0.00001 0.00000 0.00001 0.02140 D53 -0.00872 0.00000 -0.00005 -0.00005 -0.00010 -0.00882 D54 -3.12594 0.00000 0.00003 -0.00003 0.00000 -3.12594 D55 -3.13441 0.00000 0.00006 0.00004 0.00010 -3.13431 D56 0.01238 0.00000 0.00005 0.00007 0.00012 0.01249 D57 -0.01431 0.00000 0.00003 0.00000 0.00003 -0.01428 D58 3.11256 0.00000 -0.00001 -0.00004 -0.00006 3.11251 D59 -0.00115 0.00000 0.00003 -0.00001 0.00002 -0.00113 D60 -3.13281 0.00000 0.00004 0.00003 0.00007 -3.13274 D61 3.11583 0.00000 -0.00005 -0.00003 -0.00008 3.11576 D62 -0.01583 0.00000 -0.00004 0.00001 -0.00003 -0.01586 D63 0.01068 0.00000 0.00001 0.00006 0.00007 0.01075 D64 -3.13231 0.00000 0.00001 0.00002 0.00003 -3.13228 D65 -3.14081 0.00000 0.00000 0.00002 0.00002 -3.14079 D66 -0.00061 0.00000 0.00000 -0.00001 -0.00002 -0.00063 D67 -0.01323 0.00000 -0.00003 -0.00007 -0.00011 -0.01334 D68 3.12962 0.00000 -0.00003 -0.00004 -0.00007 3.12955 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000793 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-3.762827D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7341 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4232 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0847 -DE/DX = 0.0 ! ! R6 R(3,4) 1.7562 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3792 -DE/DX = 0.0 ! ! R8 R(4,7) 1.4501 -DE/DX = 0.0 ! ! R9 R(5,16) 1.0845 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3793 -DE/DX = 0.0 ! ! R11 R(7,17) 1.7727 -DE/DX = 0.0 ! ! R12 R(8,9) 1.4172 -DE/DX = 0.0 ! ! R13 R(8,15) 1.0835 -DE/DX = 0.0 ! ! R14 R(9,10) 1.7452 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3928 -DE/DX = 0.0 ! ! R16 R(10,11) 1.7741 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3791 -DE/DX = 0.0 ! ! R18 R(11,13) 1.4479 -DE/DX = 0.0 ! ! R19 R(12,14) 1.4174 -DE/DX = 0.0 ! ! R20 R(12,24) 1.0841 -DE/DX = 0.0 ! ! R21 R(13,18) 1.3792 -DE/DX = 0.0 ! ! R22 R(13,21) 1.7571 -DE/DX = 0.0 ! ! R23 R(14,17) 1.7441 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4235 -DE/DX = 0.0 ! ! R25 R(18,22) 1.0849 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3678 -DE/DX = 0.0 ! ! R27 R(19,23) 1.0846 -DE/DX = 0.0 ! ! R28 R(20,21) 1.7352 -DE/DX = 0.0 ! ! R29 R(20,26) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.6503 -DE/DX = 0.0 ! ! A2 A(2,1,25) 128.4482 -DE/DX = 0.0 ! ! A3 A(3,1,25) 119.9013 -DE/DX = 0.0 ! ! A4 A(1,2,5) 112.9114 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.3807 -DE/DX = 0.0 ! ! A6 A(5,2,6) 123.7003 -DE/DX = 0.0 ! ! A7 A(1,3,4) 91.772 -DE/DX = 0.0 ! ! A8 A(3,4,5) 110.1592 -DE/DX = 0.0 ! ! A9 A(3,4,7) 122.1185 -DE/DX = 0.0 ! ! A10 A(5,4,7) 127.7086 -DE/DX = 0.0 ! ! A11 A(2,5,4) 113.5014 -DE/DX = 0.0 ! ! A12 A(2,5,16) 123.9013 -DE/DX = 0.0 ! ! A13 A(4,5,16) 122.5698 -DE/DX = 0.0 ! ! A14 A(4,7,8) 127.0854 -DE/DX = 0.0 ! ! A15 A(4,7,17) 121.1856 -DE/DX = 0.0 ! ! A16 A(8,7,17) 111.7146 -DE/DX = 0.0 ! ! A17 A(7,8,9) 112.0134 -DE/DX = 0.0 ! ! A18 A(7,8,15) 122.8291 -DE/DX = 0.0 ! ! A19 A(9,8,15) 125.1311 -DE/DX = 0.0 ! ! A20 A(8,9,10) 134.864 -DE/DX = 0.0 ! ! A21 A(8,9,14) 114.4647 -DE/DX = 0.0 ! ! A22 A(10,9,14) 110.6626 -DE/DX = 0.0 ! ! A23 A(9,10,11) 91.1209 -DE/DX = 0.0 ! ! A24 A(10,11,12) 111.6591 -DE/DX = 0.0 ! ! A25 A(10,11,13) 119.7965 -DE/DX = 0.0 ! ! A26 A(12,11,13) 128.5432 -DE/DX = 0.0 ! ! A27 A(11,12,14) 112.0842 -DE/DX = 0.0 ! ! A28 A(11,12,24) 123.0351 -DE/DX = 0.0 ! ! A29 A(14,12,24) 124.8672 -DE/DX = 0.0 ! ! A30 A(11,13,18) 128.9671 -DE/DX = 0.0 ! ! A31 A(11,13,21) 120.9264 -DE/DX = 0.0 ! ! A32 A(18,13,21) 110.1056 -DE/DX = 0.0 ! ! A33 A(9,14,12) 114.4666 -DE/DX = 0.0 ! ! A34 A(9,14,17) 110.6763 -DE/DX = 0.0 ! ! A35 A(12,14,17) 134.8526 -DE/DX = 0.0 ! ! A36 A(7,17,14) 91.1221 -DE/DX = 0.0 ! ! A37 A(13,18,19) 113.5607 -DE/DX = 0.0 ! ! A38 A(13,18,22) 122.7797 -DE/DX = 0.0 ! ! A39 A(19,18,22) 123.6438 -DE/DX = 0.0 ! ! A40 A(18,19,20) 112.9135 -DE/DX = 0.0 ! ! A41 A(18,19,23) 123.6718 -DE/DX = 0.0 ! ! A42 A(20,19,23) 123.412 -DE/DX = 0.0 ! ! A43 A(19,20,21) 111.6456 -DE/DX = 0.0 ! ! A44 A(19,20,26) 128.4822 -DE/DX = 0.0 ! ! A45 A(21,20,26) 119.8722 -DE/DX = 0.0 ! ! A46 A(13,21,20) 91.7679 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.7912 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.8191 -DE/DX = 0.0 ! ! D3 D(25,1,2,5) -179.048 -DE/DX = 0.0 ! ! D4 D(25,1,2,6) -0.0201 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) -0.7033 -DE/DX = 0.0 ! ! D6 D(25,1,3,4) 179.1514 -DE/DX = 0.0 ! ! D7 D(1,2,5,4) -0.4688 -DE/DX = 0.0 ! ! D8 D(1,2,5,16) 177.6615 -DE/DX = 0.0 ! ! D9 D(6,2,5,4) -179.4932 -DE/DX = 0.0 ! ! D10 D(6,2,5,16) -1.3629 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 0.4324 -DE/DX = 0.0 ! ! D12 D(1,3,4,7) 179.1791 -DE/DX = 0.0 ! ! D13 D(3,4,5,2) -0.069 -DE/DX = 0.0 ! ! D14 D(3,4,5,16) -178.2276 -DE/DX = 0.0 ! ! D15 D(7,4,5,2) -178.7273 -DE/DX = 0.0 ! ! D16 D(7,4,5,16) 3.1141 -DE/DX = 0.0 ! ! D17 D(3,4,7,8) -150.2815 -DE/DX = 0.0 ! ! D18 D(3,4,7,17) 31.2187 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) 28.2314 -DE/DX = 0.0 ! ! D20 D(5,4,7,17) -150.2685 -DE/DX = 0.0 ! ! D21 D(4,7,8,9) -178.5558 -DE/DX = 0.0 ! ! D22 D(4,7,8,15) 3.2268 -DE/DX = 0.0 ! ! D23 D(17,7,8,9) 0.0628 -DE/DX = 0.0 ! ! D24 D(17,7,8,15) -178.1546 -DE/DX = 0.0 ! ! D25 D(4,7,17,14) 179.1479 -DE/DX = 0.0 ! ! D26 D(8,7,17,14) 0.436 -DE/DX = 0.0 ! ! D27 D(7,8,9,10) -179.5097 -DE/DX = 0.0 ! ! D28 D(7,8,9,14) -0.7148 -DE/DX = 0.0 ! ! D29 D(15,8,9,10) -1.3413 -DE/DX = 0.0 ! ! D30 D(15,8,9,14) 177.4536 -DE/DX = 0.0 ! ! D31 D(8,9,10,11) 178.069 -DE/DX = 0.0 ! ! D32 D(14,9,10,11) -0.7587 -DE/DX = 0.0 ! ! D33 D(8,9,14,12) -178.3093 -DE/DX = 0.0 ! ! D34 D(8,9,14,17) 1.0336 -DE/DX = 0.0 ! ! D35 D(10,9,14,12) 0.7778 -DE/DX = 0.0 ! ! D36 D(10,9,14,17) -179.8792 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 0.5832 -DE/DX = 0.0 ! ! D38 D(9,10,11,13) -179.7823 -DE/DX = 0.0 ! ! D39 D(10,11,12,14) -0.2515 -DE/DX = 0.0 ! ! D40 D(10,11,12,24) -178.9741 -DE/DX = 0.0 ! ! D41 D(13,11,12,14) -179.8459 -DE/DX = 0.0 ! ! D42 D(13,11,12,24) 1.4314 -DE/DX = 0.0 ! ! D43 D(10,11,13,18) 20.2001 -DE/DX = 0.0 ! ! D44 D(10,11,13,21) -159.4403 -DE/DX = 0.0 ! ! D45 D(12,11,13,18) -160.2342 -DE/DX = 0.0 ! ! D46 D(12,11,13,21) 20.1254 -DE/DX = 0.0 ! ! D47 D(11,12,14,9) -0.3415 -DE/DX = 0.0 ! ! D48 D(11,12,14,17) -179.4744 -DE/DX = 0.0 ! ! D49 D(24,12,14,9) 178.3533 -DE/DX = 0.0 ! ! D50 D(24,12,14,17) -0.7796 -DE/DX = 0.0 ! ! D51 D(11,13,18,19) 179.829 -DE/DX = 0.0 ! ! D52 D(11,13,18,22) 1.2252 -DE/DX = 0.0 ! ! D53 D(21,13,18,19) -0.4995 -DE/DX = 0.0 ! ! D54 D(21,13,18,22) -179.1032 -DE/DX = 0.0 ! ! D55 D(11,13,21,20) -179.5886 -DE/DX = 0.0 ! ! D56 D(18,13,21,20) 0.7091 -DE/DX = 0.0 ! ! D57 D(9,14,17,7) -0.8198 -DE/DX = 0.0 ! ! D58 D(12,14,17,7) 178.3366 -DE/DX = 0.0 ! ! D59 D(13,18,19,20) -0.0658 -DE/DX = 0.0 ! ! D60 D(13,18,19,23) -179.497 -DE/DX = 0.0 ! ! D61 D(22,18,19,20) 178.5241 -DE/DX = 0.0 ! ! D62 D(22,18,19,23) -0.9072 -DE/DX = 0.0 ! ! D63 D(18,19,20,21) 0.612 -DE/DX = 0.0 ! ! D64 D(18,19,20,26) -179.4681 -DE/DX = 0.0 ! ! D65 D(23,19,20,21) -179.955 -DE/DX = 0.0 ! ! D66 D(23,19,20,26) -0.0351 -DE/DX = 0.0 ! ! D67 D(19,20,21,13) -0.758 -DE/DX = 0.0 ! ! D68 D(26,20,21,13) 179.3143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.171009 -0.778694 -0.391917 2 6 0 6.007009 0.394511 0.293014 3 16 0 4.647553 -1.489947 -0.816574 4 6 0 3.761313 -0.189750 -0.036632 5 6 0 4.639170 0.728083 0.501058 6 1 0 6.834656 0.996172 0.652874 7 6 0 2.312072 -0.141970 -0.027073 8 6 0 1.517247 0.984729 0.009697 9 6 0 0.137896 0.660945 0.041344 10 16 0 -1.342691 1.583903 0.082655 11 6 0 -2.311056 0.098106 0.037814 12 6 0 -1.514931 -1.027611 0.007007 13 6 0 -3.756544 0.180901 0.045228 14 6 0 -0.134832 -0.704622 0.013409 15 1 0 1.921380 1.989757 -0.015066 16 1 0 4.306455 1.599404 1.054373 17 16 0 1.344665 -1.627443 -0.024443 18 6 0 -4.565959 1.246632 -0.288142 19 6 0 -5.956005 0.965531 -0.165679 20 6 0 -6.205913 -0.310638 0.258248 21 16 0 -4.737230 -1.192763 0.533652 22 1 0 -4.173073 2.197283 -0.632926 23 1 0 -6.736906 1.682910 -0.393341 24 1 0 -1.915715 -2.033799 -0.039109 25 1 0 7.092601 -1.271023 -0.671642 26 1 0 -7.161290 -0.788689 0.427551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368370 0.000000 3 S 1.734108 2.574973 0.000000 4 C 2.505937 2.343754 1.756201 0.000000 5 C 2.326868 1.423214 2.579899 1.379189 0.000000 6 H 2.163832 1.084664 3.622635 3.365601 2.216998 7 C 3.928094 3.747377 2.809773 1.450060 2.539941 8 C 4.992841 4.537245 4.074992 2.533255 3.170758 9 C 6.217614 5.880545 5.069453 3.722755 4.525186 10 S 7.890677 7.448289 6.792657 5.404714 6.057240 11 C 8.538084 8.327256 7.188472 6.079643 6.994076 12 C 7.700310 7.660537 6.234441 5.342534 6.418684 13 C 9.983397 9.769032 8.611810 7.527433 8.425864 14 C 6.319288 6.245677 4.916991 3.930335 5.008147 15 H 5.085832 4.396828 4.492524 2.852380 3.040491 16 H 3.350174 2.218856 3.627792 2.165304 1.084461 17 S 4.914164 5.091810 3.399330 2.811991 4.083921 18 C 10.926810 10.623159 9.625845 8.453987 9.253438 19 C 12.253896 11.985415 10.903599 9.786602 10.618787 20 C 12.402822 12.233312 10.970129 9.972320 10.897418 21 S 10.955264 10.863519 9.486073 8.576508 9.571186 22 H 10.766362 10.379857 9.562052 8.307104 9.005559 23 H 13.140539 12.827253 11.825905 10.669896 11.451058 24 H 8.191145 8.293163 6.631493 5.969017 7.133462 25 H 1.081650 2.209768 2.459105 3.559477 3.375052 26 H 13.357463 13.222033 11.894888 10.948855 11.897766 6 7 8 9 10 6 H 0.000000 7 C 4.712905 0.000000 8 C 5.356179 1.379330 0.000000 9 C 6.732974 2.318705 1.417197 0.000000 10 S 8.218248 4.043263 2.922940 1.745193 0.000000 11 C 9.210259 4.629812 3.929732 2.512801 1.774072 12 C 8.615594 3.928292 3.639179 2.363100 2.618281 13 C 10.639897 6.077628 5.334816 3.923916 2.792220 14 C 7.202456 2.511086 2.362897 1.392815 2.588642 15 H 5.057039 2.167267 1.083521 2.224800 3.290657 16 H 2.629999 2.859978 3.041193 4.391334 5.732131 17 S 6.122264 1.772712 2.618089 2.587921 4.188806 18 C 11.442127 7.021658 6.096121 4.751615 3.262007 19 C 12.816863 8.343072 7.475334 6.105019 4.661192 20 C 13.111824 8.524431 7.834983 6.421444 5.222168 21 S 11.777700 7.149212 6.643379 5.238841 4.408647 22 H 11.147469 6.920713 5.853460 4.625952 2.983178 23 H 13.629141 9.238416 8.293427 6.963926 5.416080 24 H 9.285933 4.631775 4.571555 3.389017 3.664826 25 H 2.638381 4.954159 6.052869 7.253191 8.937211 26 H 14.111095 9.506288 8.867729 7.451759 6.293189 11 12 13 14 15 11 C 0.000000 12 C 1.379131 0.000000 13 C 1.447876 2.546917 0.000000 14 C 2.319681 1.417406 3.728533 0.000000 15 H 4.636232 4.573099 5.959396 3.389468 0.000000 16 H 6.861394 6.471995 8.248786 5.110495 2.642850 17 S 4.042980 2.921999 5.412697 1.744116 3.662898 18 C 2.551460 3.816813 1.379156 4.851104 6.535469 19 C 3.752264 4.870890 2.344729 6.058675 7.945118 20 C 3.922445 4.752103 2.507269 6.088777 8.451000 21 S 2.792583 3.269226 1.757060 4.657361 7.400447 22 H 2.885056 4.227904 2.167760 5.014598 6.129207 23 H 4.720767 5.897136 3.366145 7.032292 8.671975 24 H 2.169615 1.084051 2.881087 2.222839 5.559935 25 H 9.529250 8.637675 10.969318 7.281888 6.148603 26 H 4.946015 5.667036 3.560698 7.039155 9.508446 16 17 18 19 20 16 H 0.000000 17 S 4.510940 0.000000 18 C 8.980340 6.577638 0.000000 19 C 10.354149 7.748757 1.423462 0.000000 20 C 10.714101 7.669754 2.326603 1.367763 0.000000 21 S 9.479219 6.122897 2.579792 2.575404 1.735229 22 H 8.666420 6.741232 1.084883 2.216839 3.349074 23 H 11.138162 8.741070 2.216848 1.084559 2.163504 24 H 7.287747 3.285638 4.224576 5.033482 4.632873 25 H 4.356729 5.795228 11.933469 13.248558 13.365535 26 H 11.730518 8.559152 3.374980 2.209507 1.081638 21 22 23 24 25 21 S 0.000000 22 H 3.629268 0.000000 23 H 3.623190 2.625875 0.000000 24 H 2.999391 4.832219 6.097810 0.000000 25 H 11.891332 11.787539 14.144202 9.062653 0.000000 26 H 2.459796 4.355465 2.638705 5.411481 14.304345 26 26 H 0.000000 Stoichiometry C14H8S4 Framework group C1[X(C14H8S4)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.210493 -0.235918 -0.147691 2 6 0 5.950342 0.957702 0.468774 3 16 0 4.749773 -1.062398 -0.583992 4 6 0 3.758004 0.217037 0.096951 5 6 0 4.558028 1.214405 0.614040 6 1 0 6.726063 1.627782 0.823378 7 6 0 2.309156 0.173721 0.056494 8 6 0 1.445946 1.248454 0.007827 9 6 0 0.088796 0.840314 0.011271 10 16 0 -1.446116 1.668941 -0.044605 11 6 0 -2.319329 0.124652 -0.042852 12 6 0 -1.455097 -0.948718 0.011758 13 6 0 -3.766503 0.116366 -0.087171 14 6 0 -0.098520 -0.539401 0.046357 15 1 0 1.788333 2.274437 -0.056566 16 1 0 4.152830 2.089837 1.109510 17 16 0 1.435171 -1.367786 0.105640 18 6 0 -4.627212 1.110712 -0.502533 19 6 0 -6.000915 0.749029 -0.411047 20 6 0 -6.187206 -0.517317 0.071072 21 16 0 -4.678067 -1.289997 0.440513 22 1 0 -4.281197 2.065622 -0.883837 23 1 0 -6.815629 1.403300 -0.701628 24 1 0 -1.791522 -1.979226 0.005579 25 1 0 7.170001 -0.682630 -0.370759 26 1 0 -7.116950 -1.045520 0.233919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869163 0.1091648 0.1019986 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.91345 -88.91334 -88.91180 -88.91178 -10.23788 Alpha occ. eigenvalues -- -10.23727 -10.23278 -10.23213 -10.22555 -10.22497 Alpha occ. eigenvalues -- -10.21941 -10.21897 -10.20726 -10.20722 -10.19860 Alpha occ. eigenvalues -- -10.19847 -10.19800 -10.19795 -7.97395 -7.97387 Alpha occ. eigenvalues -- -7.97293 -7.97288 -5.93835 -5.93831 -5.93708 Alpha occ. eigenvalues -- -5.93698 -5.93480 -5.93475 -5.93337 -5.93328 Alpha occ. eigenvalues -- -5.93022 -5.93007 -5.92981 -5.92978 -0.91221 Alpha occ. eigenvalues -- -0.88869 -0.88076 -0.84372 -0.76884 -0.76722 Alpha occ. eigenvalues -- -0.73982 -0.73763 -0.73435 -0.70825 -0.68414 Alpha occ. eigenvalues -- -0.62081 -0.58277 -0.57088 -0.56282 -0.54278 Alpha occ. eigenvalues -- -0.53084 -0.52614 -0.51488 -0.49898 -0.47040 Alpha occ. eigenvalues -- -0.43205 -0.42792 -0.41943 -0.40572 -0.40381 Alpha occ. eigenvalues -- -0.39950 -0.39413 -0.39094 -0.38849 -0.38202 Alpha occ. eigenvalues -- -0.37266 -0.36429 -0.34901 -0.34457 -0.33588 Alpha occ. eigenvalues -- -0.33436 -0.28796 -0.27234 -0.25616 -0.25575 Alpha occ. eigenvalues -- -0.23442 -0.23265 -0.18959 Alpha virt. eigenvalues -- -0.06272 -0.02594 -0.00270 0.01360 0.01541 Alpha virt. eigenvalues -- 0.02352 0.03926 0.04894 0.05573 0.06663 Alpha virt. eigenvalues -- 0.07750 0.09450 0.09726 0.10056 0.10888 Alpha virt. eigenvalues -- 0.11632 0.12730 0.13444 0.15893 0.16609 Alpha virt. eigenvalues -- 0.17338 0.18250 0.18997 0.19960 0.20275 Alpha virt. eigenvalues -- 0.22572 0.24303 0.24470 0.26501 0.27172 Alpha virt. eigenvalues -- 0.29404 0.29829 0.30742 0.31669 0.32107 Alpha virt. eigenvalues -- 0.34350 0.35089 0.35626 0.36370 0.36670 Alpha virt. eigenvalues -- 0.38265 0.38636 0.39921 0.40917 0.41734 Alpha virt. eigenvalues -- 0.43653 0.43750 0.44480 0.46090 0.46612 Alpha virt. eigenvalues -- 0.47169 0.48974 0.50166 0.50788 0.53862 Alpha virt. eigenvalues -- 0.54374 0.54991 0.55242 0.56211 0.56518 Alpha virt. eigenvalues -- 0.57206 0.58680 0.58837 0.60096 0.60520 Alpha virt. eigenvalues -- 0.60748 0.61164 0.62010 0.63061 0.63771 Alpha virt. eigenvalues -- 0.64693 0.65310 0.66728 0.67041 0.67960 Alpha virt. eigenvalues -- 0.71856 0.73380 0.76299 0.76942 0.77529 Alpha virt. eigenvalues -- 0.78618 0.79730 0.79941 0.80007 0.81344 Alpha virt. eigenvalues -- 0.81379 0.82440 0.82568 0.83347 0.83669 Alpha virt. eigenvalues -- 0.84025 0.84274 0.85572 0.87217 0.88103 Alpha virt. eigenvalues -- 0.88735 0.89001 0.89698 0.90672 0.91982 Alpha virt. eigenvalues -- 0.93028 0.93512 0.94335 0.94923 0.95740 Alpha virt. eigenvalues -- 0.97586 0.99827 1.00716 1.01540 1.01857 Alpha virt. eigenvalues -- 1.02164 1.02606 1.03174 1.04546 1.05795 Alpha virt. eigenvalues -- 1.07798 1.08584 1.09492 1.11761 1.14234 Alpha virt. eigenvalues -- 1.15541 1.17336 1.18095 1.19690 1.22581 Alpha virt. eigenvalues -- 1.23840 1.27037 1.30638 1.32948 1.33654 Alpha virt. eigenvalues -- 1.35823 1.37889 1.38346 1.42926 1.43606 Alpha virt. eigenvalues -- 1.44277 1.45227 1.45519 1.46461 1.47680 Alpha virt. eigenvalues -- 1.48797 1.53091 1.55466 1.56959 1.58464 Alpha virt. eigenvalues -- 1.61703 1.62505 1.68952 1.71318 1.75631 Alpha virt. eigenvalues -- 1.77136 1.78971 1.79896 1.84560 1.85470 Alpha virt. eigenvalues -- 1.85877 1.88108 1.90693 1.92526 1.93775 Alpha virt. eigenvalues -- 1.95435 1.96578 1.99220 1.99846 2.04642 Alpha virt. eigenvalues -- 2.09608 2.13097 2.14250 2.15243 2.16649 Alpha virt. eigenvalues -- 2.17316 2.18314 2.20707 2.22457 2.23329 Alpha virt. eigenvalues -- 2.23875 2.24739 2.25604 2.26041 2.29123 Alpha virt. eigenvalues -- 2.31528 2.34324 2.37165 2.37837 2.38091 Alpha virt. eigenvalues -- 2.41838 2.46175 2.47827 2.50014 2.50214 Alpha virt. eigenvalues -- 2.54502 2.60208 2.62461 2.63133 2.65309 Alpha virt. eigenvalues -- 2.74863 2.80466 2.85487 2.86809 2.88376 Alpha virt. eigenvalues -- 2.94727 2.96579 3.02126 3.03716 3.09988 Alpha virt. eigenvalues -- 3.15670 3.91205 3.94217 3.95059 3.97793 Alpha virt. eigenvalues -- 4.07697 4.08107 4.10726 4.10793 4.12263 Alpha virt. eigenvalues -- 4.13842 4.15858 4.25914 4.31505 4.39612 Alpha virt. eigenvalues -- 4.41626 4.49274 4.54803 4.56340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.234442 0.584485 0.311834 -0.052295 -0.055807 -0.048996 2 C 0.584485 4.819864 -0.081006 -0.029718 0.507252 0.360518 3 S 0.311834 -0.081006 15.343610 0.314540 -0.091412 0.006746 4 C -0.052295 -0.029718 0.314540 5.138845 0.566658 0.004933 5 C -0.055807 0.507252 -0.091412 0.566658 4.891525 -0.036854 6 H -0.048996 0.360518 0.006746 0.004933 -0.036854 0.574271 7 C 0.004082 0.006639 -0.053163 0.359479 -0.035126 -0.000167 8 C -0.000018 0.000231 0.003289 -0.036068 -0.010681 -0.000001 9 C 0.000000 -0.000004 -0.000114 0.006389 0.000327 0.000000 10 S 0.000000 0.000000 0.000003 -0.000089 -0.000002 0.000000 11 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 12 C 0.000000 0.000000 0.000002 -0.000111 0.000001 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 -0.000073 0.003136 -0.000001 0.000000 15 H 0.000001 -0.000012 -0.000037 -0.005798 0.002982 0.000000 16 H 0.006314 -0.042633 0.007255 -0.049561 0.361634 -0.002314 17 S -0.000123 -0.000149 0.006467 -0.047264 0.003358 0.000002 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 25 H 0.357560 -0.022606 -0.034956 0.001964 0.004514 -0.003347 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.004082 -0.000018 0.000000 0.000000 0.000000 0.000000 2 C 0.006639 0.000231 -0.000004 0.000000 0.000000 0.000000 3 S -0.053163 0.003289 -0.000114 0.000003 0.000000 0.000002 4 C 0.359479 -0.036068 0.006389 -0.000089 0.000001 -0.000111 5 C -0.035126 -0.010681 0.000327 -0.000002 0.000000 0.000001 6 H -0.000167 -0.000001 0.000000 0.000000 0.000000 0.000000 7 C 5.140205 0.543458 -0.028909 0.004715 -0.000060 0.001614 8 C 0.543458 5.014266 0.435880 -0.049198 0.001636 0.011765 9 C -0.028909 0.435880 5.076805 0.293828 -0.033207 -0.048877 10 S 0.004715 -0.049198 0.293828 15.395513 0.310107 -0.093667 11 C -0.000060 0.001636 -0.033207 0.310107 5.139451 0.527602 12 C 0.001614 0.011765 -0.048877 -0.093667 0.527602 5.046751 13 C 0.000003 -0.000127 0.002975 -0.057823 0.354499 -0.026332 14 C -0.033259 -0.051674 0.532307 -0.080217 -0.028036 0.426612 15 H -0.044644 0.360243 -0.037908 -0.000597 0.000028 -0.000158 16 H -0.007504 0.003196 0.000016 0.000000 0.000000 0.000000 17 S 0.301407 -0.092376 -0.080274 0.008687 0.004470 -0.048002 18 C 0.000000 0.000002 0.000111 -0.001196 -0.024978 0.005118 19 C 0.000000 0.000000 -0.000002 0.000104 0.007010 -0.000218 20 C 0.000000 0.000000 0.000001 -0.000030 0.004006 0.000075 21 S 0.000000 0.000001 -0.000007 0.003276 -0.063424 -0.001771 22 H 0.000000 0.000000 -0.000012 0.005592 -0.008507 0.000007 23 H 0.000000 0.000000 0.000000 0.000003 -0.000133 0.000000 24 H 0.000025 -0.000157 0.004843 0.005713 -0.045020 0.361144 25 H -0.000080 0.000001 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000002 -0.000107 0.000001 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000001 0.006314 -0.000123 0.000000 2 C 0.000000 0.000000 -0.000012 -0.042633 -0.000149 0.000000 3 S 0.000000 -0.000073 -0.000037 0.007255 0.006467 0.000000 4 C 0.000000 0.003136 -0.005798 -0.049561 -0.047264 0.000000 5 C 0.000000 -0.000001 0.002982 0.361634 0.003358 0.000000 6 H 0.000000 0.000000 0.000000 -0.002314 0.000002 0.000000 7 C 0.000003 -0.033259 -0.044644 -0.007504 0.301407 0.000000 8 C -0.000127 -0.051674 0.360243 0.003196 -0.092376 0.000002 9 C 0.002975 0.532307 -0.037908 0.000016 -0.080274 0.000111 10 S -0.057823 -0.080217 -0.000597 0.000000 0.008687 -0.001196 11 C 0.354499 -0.028036 0.000028 0.000000 0.004470 -0.024978 12 C -0.026332 0.426612 -0.000158 0.000000 -0.048002 0.005118 13 C 5.134701 0.007355 0.000001 0.000000 -0.000082 0.549669 14 C 0.007355 5.083030 0.004845 -0.000001 0.292222 -0.000217 15 H 0.000001 0.004845 0.558260 0.001434 0.006007 0.000000 16 H 0.000000 -0.000001 0.001434 0.579059 -0.000051 0.000000 17 S -0.000082 0.292222 0.006007 -0.000051 15.387652 0.000000 18 C 0.549669 -0.000217 0.000000 0.000000 0.000000 4.925050 19 C -0.028599 0.000001 0.000000 0.000000 0.000000 0.498385 20 C -0.052487 -0.000003 0.000000 0.000000 0.000000 -0.051627 21 S 0.323870 0.000292 0.000000 0.000000 -0.000002 -0.093344 22 H -0.049529 0.000011 0.000000 0.000000 0.000000 0.362757 23 H 0.004853 0.000000 0.000000 0.000000 0.000000 -0.036832 24 H -0.006995 -0.036928 0.000001 0.000000 -0.000473 0.000038 25 H 0.000000 0.000000 0.000000 -0.000107 0.000004 0.000000 26 H 0.001913 0.000000 0.000000 0.000000 0.000000 0.004702 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000025 8 C 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000157 9 C -0.000002 0.000001 -0.000007 -0.000012 0.000000 0.004843 10 S 0.000104 -0.000030 0.003276 0.005592 0.000003 0.005713 11 C 0.007010 0.004006 -0.063424 -0.008507 -0.000133 -0.045020 12 C -0.000218 0.000075 -0.001771 0.000007 0.000000 0.361144 13 C -0.028599 -0.052487 0.323870 -0.049529 0.004853 -0.006995 14 C 0.000001 -0.000003 0.000292 0.000011 0.000000 -0.036928 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000473 18 C 0.498385 -0.051627 -0.093344 0.362757 -0.036832 0.000038 19 C 4.820068 0.584221 -0.080987 -0.041458 0.361426 0.000006 20 C 0.584221 5.230700 0.313401 0.006241 -0.049157 -0.000021 21 S -0.080987 0.313401 15.350067 0.006918 0.006834 0.005312 22 H -0.041458 0.006241 0.006918 0.566300 -0.002319 -0.000008 23 H 0.361426 -0.049157 0.006834 -0.002319 0.572875 0.000000 24 H 0.000006 -0.000021 0.005312 -0.000008 0.000000 0.547130 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H -0.022321 0.356919 -0.035383 -0.000107 -0.003312 0.000000 25 26 1 C 0.357560 0.000000 2 C -0.022606 0.000000 3 S -0.034956 0.000000 4 C 0.001964 0.000000 5 C 0.004514 0.000000 6 H -0.003347 0.000000 7 C -0.000080 0.000000 8 C 0.000001 0.000000 9 C 0.000000 0.000000 10 S 0.000000 0.000002 11 C 0.000000 -0.000107 12 C 0.000000 0.000001 13 C 0.000000 0.001913 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000107 0.000000 17 S 0.000004 0.000000 18 C 0.000000 0.004702 19 C 0.000000 -0.022321 20 C 0.000000 0.356919 21 S 0.000000 -0.035383 22 H 0.000000 -0.000107 23 H 0.000000 -0.003312 24 H 0.000000 0.000000 25 H 0.521523 0.000000 26 H 0.000000 0.522110 Mulliken charges: 1 1 C -0.341477 2 C -0.102861 3 S 0.267014 4 C -0.175041 5 C -0.108368 6 H 0.145209 7 C -0.158713 8 C -0.133667 9 C -0.124167 10 S 0.255276 11 C -0.145337 12 C -0.161556 13 C -0.157865 14 C -0.119400 15 H 0.155354 16 H 0.143264 17 S 0.258521 18 C -0.137639 19 C -0.097635 20 C -0.342238 21 S 0.264946 22 H 0.154114 23 H 0.145762 24 H 0.165390 25 H 0.175530 26 H 0.175583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165947 2 C 0.042348 3 S 0.267014 4 C -0.175041 5 C 0.034896 7 C -0.158713 8 C 0.021687 9 C -0.124167 10 S 0.255276 11 C -0.145337 12 C 0.003833 13 C -0.157865 14 C -0.119400 17 S 0.258521 18 C 0.016476 19 C 0.048127 20 C -0.166655 21 S 0.264946 Electronic spatial extent (au): = 9645.1288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0265 Y= 1.0262 Z= -0.0076 Tot= 1.0266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.9982 YY= -123.5895 ZZ= -136.3128 XY= 3.5687 XZ= 2.5806 YZ= 0.2546 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.6353 YY= -2.9560 ZZ= -15.6793 XY= 3.5687 XZ= 2.5806 YZ= 0.2546 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6723 YYY= 5.5371 ZZZ= 0.0379 XYY= -1.3804 XXY= 9.3329 XXZ= -2.6304 XZZ= 2.4759 YZZ= 0.3486 YYZ= 0.7174 XYZ= 21.5228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9956.1343 YYYY= -1027.0411 ZZZZ= -251.1782 XXXY= 22.0799 XXXZ= 30.8865 YYYX= 22.1152 YYYZ= 0.0595 ZZZX= -9.4578 ZZZY= 1.4042 XXYY= -2058.5860 XXZZ= -2163.4761 YYZZ= -221.3154 XXYZ= 10.4291 YYXZ= 19.6399 ZZXY= -0.7428 N-N= 1.603752422974D+03 E-N=-8.237812165777D+03 KE= 2.120532994770D+03 1\1\GINC-DYN-191-227\FOpt\RB3LYP\6-31G(d)\C14H8S4\JOHN\31-Jan-2016\0\\ #n B3LYP/6-31G(d) Opt\\DTT monomer aligned, anti conformation\\0,1\C,6 .1710088304,-0.7786943303,-0.391917483\C,6.0070094929,0.3945107727,0.2 930135633\S,4.6475526489,-1.4899467824,-0.8165735524\C,3.7613126103,-0 .1897499623,-0.0366317677\C,4.6391697204,0.7280831208,0.5010579621\H,6 .8346564321,0.9961718313,0.6528738644\C,2.3120716608,-0.1419704745,-0. 0270731929\C,1.517246837,0.984729354,0.0096968668\C,0.1378962559,0.660 9447135,0.0413441969\S,-1.3426914663,1.583902729,0.0826548676\C,-2.311 0558781,0.0981059511,0.0378143502\C,-1.5149314999,-1.0276111678,0.0070 073992\C,-3.7565435303,0.1809014067,0.0452276415\C,-0.1348315022,-0.70 46217604,0.0134093924\H,1.9213795389,1.9897571433,-0.0150656724\H,4.30 64547751,1.5994038989,1.054372504\S,1.3446651717,-1.6274425113,-0.0244 43216\C,-4.5659585858,1.2466323159,-0.2881415054\C,-5.9560046155,0.965 5313179,-0.1656793456\C,-6.2059131908,-0.3106375074,0.2582477498\S,-4. 7372304973,-1.1927626487,0.5336523782\H,-4.1730732495,2.1972832212,-0. 632925645\H,-6.7369057237,1.6829097291,-0.3933409364\H,-1.9157146044,- 2.0337988183,-0.0391088563\H,7.0926014365,-1.2710234985,-0.6716417028\ H,-7.1612897869,-0.7886886335,0.4275507397\\Version=EM64M-G09RevD.01\S tate=1-A\HF=-2131.0308355\RMSD=9.869e-09\RMSF=3.038e-06\Dipole=0.01496 85,0.4032102,0.0178005\Quadrupole=14.2236772,-2.4953267,-11.7283504,1. 563216,1.1623089,0.5032112\PG=C01 [X(C14H8S4)]\\@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 2 hours 12 minutes 6.4 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 31 12:41:25 2016.