Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11068. 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: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoTSFinal.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.83591 -0.69659 0. C -1.73691 -3.05488 -1.13532 C -0.46155 -1.90296 0.54904 H 0.28355 -1.94685 1.34598 C -0.92324 -3.12082 -0.02576 H -0.51587 -4.0651 0.32265 H -1.95113 -3.94037 -1.73623 H -0.41127 0.23596 0.37672 C -2.67017 0.60378 -0.99113 H -3.57536 0.73181 -1.56513 H -2.30611 1.52795 -0.56884 C -3.73451 -1.95957 -2.05241 H -4.09791 -2.8878 -2.46998 H -4.39866 -1.1261 -2.23279 S 0.3839 -1.1226 -1.97499 O -0.35128 -2.3159 -2.37383 O 1.74118 -0.97804 -1.56175 C -2.58048 -1.85552 -1.37845 C -2.06708 -0.58074 -0.8081 Add virtual bond connecting atoms O16 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3773 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4772 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3775 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0914 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.0 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.4863 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4236 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0858 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0793 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.3418 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0809 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.3405 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4572 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4261 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4879 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 120.3251 calculate D2E/DX2 analytically ! ! A2 A(3,1,19) 120.8841 calculate D2E/DX2 analytically ! ! A3 A(8,1,19) 116.4835 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 121.3726 calculate D2E/DX2 analytically ! ! A5 A(5,2,16) 96.1568 calculate D2E/DX2 analytically ! ! A6 A(5,2,18) 120.373 calculate D2E/DX2 analytically ! ! A7 A(7,2,16) 95.4402 calculate D2E/DX2 analytically ! ! A8 A(7,2,18) 116.9522 calculate D2E/DX2 analytically ! ! A9 A(16,2,18) 89.6425 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 120.7738 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 120.0125 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 118.7909 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 118.4137 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 121.4459 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 119.5195 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 112.9131 calculate D2E/DX2 analytically ! ! A17 A(10,9,19) 123.653 calculate D2E/DX2 analytically ! ! A18 A(11,9,19) 123.4302 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 113.0293 calculate D2E/DX2 analytically ! ! A20 A(13,12,18) 123.3951 calculate D2E/DX2 analytically ! ! A21 A(14,12,18) 123.5754 calculate D2E/DX2 analytically ! ! A22 A(16,15,17) 129.9754 calculate D2E/DX2 analytically ! ! A23 A(2,16,15) 118.8555 calculate D2E/DX2 analytically ! ! A24 A(2,18,12) 120.5451 calculate D2E/DX2 analytically ! ! A25 A(2,18,19) 115.6454 calculate D2E/DX2 analytically ! ! A26 A(12,18,19) 123.7995 calculate D2E/DX2 analytically ! ! A27 A(1,19,9) 121.2297 calculate D2E/DX2 analytically ! ! A28 A(1,19,18) 115.4716 calculate D2E/DX2 analytically ! ! A29 A(9,19,18) 123.2961 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -1.7739 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -174.221 calculate D2E/DX2 analytically ! ! D3 D(19,1,3,4) -163.9202 calculate D2E/DX2 analytically ! ! D4 D(19,1,3,5) 23.6327 calculate D2E/DX2 analytically ! ! D5 D(3,1,19,9) 158.6907 calculate D2E/DX2 analytically ! ! D6 D(3,1,19,18) -20.739 calculate D2E/DX2 analytically ! ! D7 D(8,1,19,9) -4.1119 calculate D2E/DX2 analytically ! ! D8 D(8,1,19,18) 176.4584 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,3) 167.2157 calculate D2E/DX2 analytically ! ! D10 D(7,2,5,6) -3.7052 calculate D2E/DX2 analytically ! ! D11 D(16,2,5,3) 66.9939 calculate D2E/DX2 analytically ! ! D12 D(16,2,5,6) -103.927 calculate D2E/DX2 analytically ! ! D13 D(18,2,5,3) -26.2132 calculate D2E/DX2 analytically ! ! D14 D(18,2,5,6) 162.8658 calculate D2E/DX2 analytically ! ! D15 D(5,2,16,15) -52.4234 calculate D2E/DX2 analytically ! ! D16 D(7,2,16,15) -174.8531 calculate D2E/DX2 analytically ! ! D17 D(18,2,16,15) 68.1005 calculate D2E/DX2 analytically ! ! D18 D(5,2,18,12) -151.4753 calculate D2E/DX2 analytically ! ! D19 D(5,2,18,19) 27.4189 calculate D2E/DX2 analytically ! ! D20 D(7,2,18,12) 15.6719 calculate D2E/DX2 analytically ! ! D21 D(7,2,18,19) -165.4339 calculate D2E/DX2 analytically ! ! D22 D(16,2,18,12) 111.5947 calculate D2E/DX2 analytically ! ! D23 D(16,2,18,19) -69.5111 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 0.3631 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 171.4634 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) -172.233 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -1.1326 calculate D2E/DX2 analytically ! ! D28 D(10,9,19,1) -179.3705 calculate D2E/DX2 analytically ! ! D29 D(10,9,19,18) 0.0134 calculate D2E/DX2 analytically ! ! D30 D(11,9,19,1) -0.1284 calculate D2E/DX2 analytically ! ! D31 D(11,9,19,18) 179.2556 calculate D2E/DX2 analytically ! ! D32 D(13,12,18,2) -1.6424 calculate D2E/DX2 analytically ! ! D33 D(13,12,18,19) 179.5572 calculate D2E/DX2 analytically ! ! D34 D(14,12,18,2) 178.2143 calculate D2E/DX2 analytically ! ! D35 D(14,12,18,19) -0.5861 calculate D2E/DX2 analytically ! ! D36 D(17,15,16,2) 107.9932 calculate D2E/DX2 analytically ! ! D37 D(2,18,19,1) -3.9705 calculate D2E/DX2 analytically ! ! D38 D(2,18,19,9) 176.613 calculate D2E/DX2 analytically ! ! D39 D(12,18,19,1) 174.8835 calculate D2E/DX2 analytically ! ! D40 D(12,18,19,9) -4.533 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835913 -0.696594 0.000000 2 6 0 -1.736914 -3.054877 -1.135315 3 6 0 -0.461550 -1.902960 0.549044 4 1 0 0.283548 -1.946848 1.345978 5 6 0 -0.923241 -3.120815 -0.025763 6 1 0 -0.515872 -4.065103 0.322650 7 1 0 -1.951125 -3.940369 -1.736225 8 1 0 -0.411267 0.235965 0.376722 9 6 0 -2.670171 0.603779 -0.991130 10 1 0 -3.575358 0.731812 -1.565132 11 1 0 -2.306112 1.527952 -0.568839 12 6 0 -3.734513 -1.959574 -2.052414 13 1 0 -4.097909 -2.887801 -2.469975 14 1 0 -4.398660 -1.126096 -2.232793 15 16 0 0.383901 -1.122602 -1.974988 16 8 0 -0.351278 -2.315902 -2.373834 17 8 0 1.741177 -0.978040 -1.561747 18 6 0 -2.580479 -1.855515 -1.378446 19 6 0 -2.067076 -0.580737 -0.808100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.768075 0.000000 3 C 1.377286 2.406352 0.000000 4 H 2.151275 3.386268 1.091880 0.000000 5 C 2.425930 1.377504 1.423634 2.171684 0.000000 6 H 3.399027 2.153407 2.174642 2.484608 1.085827 7 H 3.844509 1.091364 3.404750 4.297425 2.157289 8 H 1.091746 3.856584 2.146444 2.487348 3.419369 9 C 2.457196 3.778561 3.678843 4.548871 4.225671 10 H 3.463314 4.231268 4.594297 5.526385 4.924035 11 H 2.726475 4.652655 4.052558 4.737837 4.880399 12 C 3.769536 2.455842 4.181277 5.262513 3.655003 13 H 4.641420 2.717265 4.827784 5.885920 4.013351 14 H 4.226465 3.465479 4.882926 5.950152 4.574759 15 S 2.360086 2.989414 2.773893 3.423195 3.082362 16 O 2.914124 2.000000 2.953963 3.791597 2.547246 17 O 3.026493 4.073354 3.187934 3.393838 3.748314 18 C 2.507334 1.486332 2.864844 3.953919 2.485392 19 C 1.477231 2.517428 2.483511 3.468681 2.893511 6 7 8 9 10 6 H 0.000000 7 H 2.512862 0.000000 8 H 4.302680 4.927218 0.000000 9 C 5.307116 4.660630 2.666262 0.000000 10 H 5.994545 4.949412 3.745415 1.079460 0.000000 11 H 5.939863 5.602798 2.480676 1.079335 1.799284 12 C 4.520380 2.684026 4.665304 2.971519 2.739769 13 H 4.692098 2.500994 5.608291 4.051734 3.767413 14 H 5.499463 3.762597 4.956216 2.742603 2.139023 15 S 3.840188 3.667310 2.829936 3.643587 4.391192 16 O 3.218357 2.367477 3.752490 3.976641 4.509684 17 O 4.263236 4.736975 3.140778 4.720990 5.584725 18 C 3.469670 2.206968 3.487174 2.491222 2.778290 19 C 3.978145 3.487404 2.193743 1.341753 2.137942 11 12 13 14 15 11 H 0.000000 12 C 4.050205 0.000000 13 H 5.130666 1.080749 0.000000 14 H 3.767157 1.080885 1.802862 0.000000 15 S 4.029747 4.203314 4.842268 4.789506 0.000000 16 O 4.674890 3.417098 3.791247 4.220999 1.457234 17 O 4.862757 5.584563 6.210233 6.178173 1.426136 18 C 3.489784 1.340468 2.135332 2.137228 3.111362 19 C 2.135639 2.495968 3.494089 2.786297 2.768128 16 17 18 19 16 O 0.000000 17 O 2.612992 0.000000 18 C 2.484369 4.413646 0.000000 19 C 2.899359 3.902387 1.487930 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.184204 0.794172 1.189373 2 6 0 -0.716797 -1.564111 0.054058 3 6 0 0.558567 -0.412194 1.738417 4 1 0 1.303665 -0.456082 2.535351 5 6 0 0.096876 -1.630049 1.163610 6 1 0 0.504245 -2.574337 1.512023 7 1 0 -0.931008 -2.449603 -0.546852 8 1 0 0.608850 1.726731 1.566095 9 6 0 -1.650054 2.094545 0.198243 10 1 0 -2.555242 2.222578 -0.375759 11 1 0 -1.285996 3.018718 0.620534 12 6 0 -2.714396 -0.468808 -0.863041 13 1 0 -3.077792 -1.397036 -1.280602 14 1 0 -3.378543 0.364669 -1.043420 15 16 0 1.404018 0.368164 -0.785615 16 8 0 0.668839 -0.825136 -1.184461 17 8 0 2.761294 0.512727 -0.372374 18 6 0 -1.560362 -0.364749 -0.189073 19 6 0 -1.046959 0.910029 0.381273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5369620 0.9385511 0.8594047 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.348094677564 1.500767777285 2.247589025107 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.354549612482 -2.955741559550 0.102154600550 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.055538654314 -0.778933444536 3.285131820011 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 2.463569832208 -0.861869477949 4.791118825996 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 0.183069542879 -3.080346029611 2.198904010745 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.952885726420 -4.864791594145 2.857309161883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.759349419698 -4.629079009203 -1.033400729962 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.150558986681 3.263049042272 2.959490433340 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.118151065655 3.958115960330 0.374624763020 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -4.828706640601 4.200062941805 -0.710081816709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -2.430179590745 5.704549960247 1.172639101402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -5.129465038459 -0.885919573132 -1.630911346193 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -5.816183623489 -2.640014522554 -2.419987279967 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -6.384521279226 0.689125346566 -1.971778256317 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 33 - 41 2.653209223341 0.695729764152 -1.484597410629 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 42 - 45 1.263922682473 -1.559280693771 -2.238307119825 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 46 - 49 5.218089098256 0.968912839938 -0.703685093749 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 50 - 53 -2.948656867724 -0.689276147766 -0.357296403865 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 54 - 57 -1.978466258911 1.719705336509 0.720501337122 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.2325935957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.584623109813E-02 A.U. after 20 cycles NFock= 19 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.02D-04 Max=4.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.14D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.05D-06 Max=8.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.13D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.51D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.71D-09 Max=4.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17361 -1.10954 -1.07619 -1.01799 -0.99468 Alpha occ. eigenvalues -- -0.90325 -0.84832 -0.77361 -0.74632 -0.71994 Alpha occ. eigenvalues -- -0.63527 -0.61081 -0.60166 -0.58374 -0.54636 Alpha occ. eigenvalues -- -0.54320 -0.52858 -0.52307 -0.51396 -0.49347 Alpha occ. eigenvalues -- -0.47494 -0.45609 -0.44291 -0.43682 -0.42782 Alpha occ. eigenvalues -- -0.40487 -0.37740 -0.34887 -0.31602 Alpha virt. eigenvalues -- -0.03249 -0.01454 0.01539 0.02585 0.04650 Alpha virt. eigenvalues -- 0.08155 0.09955 0.13284 0.13510 0.14897 Alpha virt. eigenvalues -- 0.16320 0.17321 0.18678 0.19421 0.20344 Alpha virt. eigenvalues -- 0.20896 0.21056 0.21231 0.21662 0.22041 Alpha virt. eigenvalues -- 0.22215 0.22662 0.23390 0.27702 0.28692 Alpha virt. eigenvalues -- 0.29217 0.29812 0.32909 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17361 -1.10954 -1.07619 -1.01799 -0.99468 1 1 C 1S 0.12631 -0.26093 -0.20142 0.14341 -0.35105 2 1PX 0.01373 0.05704 0.03245 0.09463 0.05091 3 1PY -0.04141 0.08330 0.04533 -0.13938 -0.03296 4 1PZ -0.03279 0.02712 0.00314 0.08315 0.01415 5 2 C 1S 0.07612 -0.29586 -0.16809 0.11106 0.37560 6 1PX 0.02464 -0.01818 0.02184 0.12494 -0.04743 7 1PY 0.03409 -0.08737 -0.03703 -0.04464 0.01344 8 1PZ 0.01520 -0.04425 -0.04962 0.11643 -0.00320 9 3 C 1S 0.11473 -0.25852 -0.19262 0.38458 -0.13700 10 1PX -0.00935 0.06428 0.04016 -0.02467 0.00190 11 1PY 0.01443 -0.00503 -0.01485 -0.03819 -0.13435 12 1PZ -0.05006 0.08119 0.04406 -0.05411 0.00403 13 4 H 1S 0.03395 -0.07168 -0.06114 0.14730 -0.05759 14 5 C 1S 0.08785 -0.26308 -0.16796 0.34972 0.17020 15 1PX 0.00213 0.03498 0.02450 0.02454 -0.07854 16 1PY 0.04236 -0.09021 -0.05585 0.08480 -0.04652 17 1PZ -0.02013 0.05413 0.01357 0.00745 -0.09997 18 6 H 1S 0.02285 -0.07322 -0.04928 0.12968 0.06791 19 7 H 1S 0.01809 -0.09234 -0.05250 0.02263 0.17270 20 8 H 1S 0.04120 -0.07361 -0.07127 0.03692 -0.16356 21 9 C 1S 0.02367 -0.13250 -0.12357 -0.32006 -0.33061 22 1PX 0.01229 -0.03439 -0.02533 -0.02021 -0.08270 23 1PY -0.01631 0.07397 0.05847 0.10538 0.07189 24 1PZ 0.00252 -0.00815 -0.00983 0.00781 -0.04055 25 10 H 1S 0.00619 -0.04668 -0.04532 -0.14278 -0.10158 26 11 H 1S 0.00846 -0.04232 -0.04219 -0.10732 -0.14621 27 12 C 1S 0.01509 -0.14171 -0.12427 -0.34530 0.30687 28 1PX 0.01313 -0.07357 -0.05128 -0.08742 0.08980 29 1PY 0.00165 -0.00771 -0.00838 -0.04164 -0.04658 30 1PZ 0.00664 -0.04298 -0.03555 -0.05544 0.04217 31 13 H 1S 0.00427 -0.04697 -0.04163 -0.11855 0.14020 32 14 H 1S 0.00461 -0.04876 -0.04633 -0.15102 0.09015 33 15 S 1S 0.61601 0.08595 0.08913 -0.03778 -0.01810 34 1PX 0.12613 0.28295 -0.25798 -0.00398 0.04734 35 1PY -0.16892 0.10184 -0.23427 0.01040 -0.01815 36 1PZ 0.04629 0.03735 -0.15113 0.04167 -0.02403 37 1D 0 -0.04696 -0.01130 -0.01057 0.00711 -0.00628 38 1D+1 0.04488 0.02366 -0.00059 -0.00681 0.00583 39 1D-1 0.02556 -0.00289 0.02414 -0.00608 -0.00370 40 1D+2 0.03615 0.04501 -0.05501 -0.00193 0.00649 41 1D-2 0.05641 -0.00722 0.03907 -0.00622 0.00328 42 16 O 1S 0.39706 -0.26083 0.58307 -0.06015 0.03087 43 1PX 0.12911 0.02533 0.10517 -0.01623 -0.03420 44 1PY 0.17246 -0.05175 0.16321 -0.03203 -0.02973 45 1PZ 0.08691 -0.05854 0.02900 0.02290 0.02088 46 17 O 1S 0.45923 0.42234 -0.37813 -0.02802 0.06886 47 1PX -0.24824 -0.14125 0.09937 0.00928 -0.00766 48 1PY -0.05488 -0.00840 -0.01640 0.00169 -0.00660 49 1PZ -0.07172 -0.05289 0.01689 0.01416 -0.01276 50 18 C 1S 0.06652 -0.31681 -0.21959 -0.31752 0.29466 51 1PX 0.03267 -0.05815 -0.00398 0.13420 -0.07030 52 1PY 0.00425 -0.00439 -0.01114 -0.09511 -0.18778 53 1PZ 0.01309 -0.03336 -0.02629 0.06876 -0.07500 54 19 C 1S 0.08436 -0.30389 -0.22600 -0.29701 -0.32677 55 1PX 0.03226 -0.02320 0.00093 0.13925 -0.06201 56 1PY -0.02356 0.06363 0.02397 -0.06877 -0.17786 57 1PZ 0.00278 -0.00055 -0.01109 0.08855 -0.07162 6 7 8 9 10 O O O O O Eigenvalues -- -0.90325 -0.84832 -0.77361 -0.74632 -0.71994 1 1 C 1S 0.27643 -0.23837 0.27652 0.03118 -0.13661 2 1PX 0.11168 0.08847 0.11550 -0.00063 0.18832 3 1PY -0.10169 -0.06871 0.14567 0.07683 -0.14962 4 1PZ 0.10413 0.09252 0.10197 -0.11847 0.12332 5 2 C 1S -0.32767 -0.19272 0.26234 0.00056 0.12832 6 1PX -0.10554 0.09841 -0.01578 0.03347 -0.18657 7 1PY 0.07999 -0.08899 -0.18138 -0.07562 0.11883 8 1PZ -0.09554 0.09229 -0.09561 0.11628 -0.14211 9 3 C 1S 0.28623 0.28183 -0.06614 -0.14757 0.20069 10 1PX 0.03806 0.05956 0.02553 -0.02252 0.10772 11 1PY 0.18772 -0.22188 0.22654 -0.04272 0.08727 12 1PZ 0.02582 0.06376 0.00412 -0.07727 0.08528 13 4 H 1S 0.14724 0.18149 -0.02306 -0.10955 0.17181 14 5 C 1S -0.26794 0.30815 -0.10079 0.12175 -0.23275 15 1PX 0.10118 0.14028 -0.09752 -0.02880 -0.00966 16 1PY 0.11564 0.01619 -0.09992 -0.08677 0.14865 17 1PZ 0.14885 0.15902 -0.15566 -0.03871 0.01464 18 6 H 1S -0.12857 0.18937 -0.04545 0.08553 -0.18387 19 7 H 1S -0.14168 -0.08237 0.24209 -0.00852 0.06760 20 8 H 1S 0.11851 -0.10063 0.24671 0.02979 -0.06907 21 9 C 1S -0.32329 0.31870 0.18508 -0.04318 0.23913 22 1PX -0.02439 -0.07466 0.01538 0.03471 -0.13818 23 1PY 0.02486 0.05089 0.17985 0.00197 0.16775 24 1PZ -0.00870 -0.03435 0.04253 0.00722 -0.06608 25 10 H 1S -0.12776 0.20287 0.08592 -0.03545 0.20648 26 11 H 1S -0.14340 0.15044 0.19006 -0.01162 0.15938 27 12 C 1S 0.36539 0.26768 0.17388 0.10947 -0.22454 28 1PX 0.02219 -0.08272 -0.10775 -0.07754 0.19437 29 1PY -0.00034 0.04177 -0.12263 -0.00673 -0.04135 30 1PZ 0.01233 -0.03468 -0.09220 -0.03989 0.09347 31 13 H 1S 0.16092 0.12665 0.18548 0.07997 -0.14923 32 14 H 1S 0.15393 0.18098 0.08116 0.07902 -0.19660 33 15 S 1S 0.02954 -0.02775 -0.04382 0.48353 0.18483 34 1PX -0.03009 0.03492 0.00130 -0.06797 -0.00573 35 1PY 0.00490 -0.04482 0.01535 0.04738 0.00840 36 1PZ 0.02262 -0.04462 0.04137 0.00839 -0.00177 37 1D 0 0.00739 -0.00201 0.00362 0.00787 0.00279 38 1D+1 -0.00287 0.00589 -0.00270 -0.00838 0.00136 39 1D-1 0.00379 0.00397 -0.00149 0.00013 -0.00423 40 1D+2 -0.00573 -0.00845 -0.00074 -0.01070 0.00147 41 1D-2 -0.00097 0.00351 -0.00334 -0.00471 0.00095 42 16 O 1S -0.03248 0.04219 0.09221 -0.47244 -0.17481 43 1PX 0.03134 0.06789 -0.05118 0.15201 0.01236 44 1PY 0.04040 0.00374 -0.07826 0.23909 0.09253 45 1PZ -0.02740 -0.03249 0.01355 0.07201 0.03567 46 17 O 1S -0.06507 0.00236 0.02894 -0.46794 -0.18920 47 1PX -0.00378 0.01057 0.01028 -0.23334 -0.11058 48 1PY 0.00217 -0.01197 0.00848 -0.01305 -0.01346 49 1PZ 0.01159 -0.01010 0.02113 -0.06000 -0.02997 50 18 C 1S 0.12150 -0.15526 -0.23095 -0.09339 0.18972 51 1PX -0.18366 -0.21572 -0.07382 -0.05045 0.08581 52 1PY 0.01522 0.05513 -0.27603 0.00653 -0.16504 53 1PZ -0.10420 -0.10032 -0.11421 -0.01344 -0.00328 54 19 C 1S -0.13785 -0.14062 -0.22371 -0.00188 -0.20242 55 1PX 0.08311 -0.18223 0.12836 0.08377 -0.14853 56 1PY -0.14908 0.19111 0.25053 0.03579 -0.01209 57 1PZ 0.03676 -0.06704 0.12853 0.01591 -0.11201 11 12 13 14 15 O O O O O Eigenvalues -- -0.63527 -0.61081 -0.60166 -0.58374 -0.54636 1 1 C 1S -0.01828 0.03956 0.19300 -0.01356 -0.02304 2 1PX -0.04780 0.23650 0.11305 0.14657 0.08075 3 1PY -0.28357 -0.08087 0.16655 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H 1S 0.84159 32 14 H 1S 0.84044 33 15 S 1S 1.88071 34 1PX 0.78975 35 1PY 0.86502 36 1PZ 0.80536 37 1D 0 0.06042 38 1D+1 0.09441 39 1D-1 0.04167 40 1D+2 0.10861 41 1D-2 0.17041 42 16 O 1S 1.88629 43 1PX 1.56252 44 1PY 1.58011 45 1PZ 1.59031 46 17 O 1S 1.87485 47 1PX 1.45577 48 1PY 1.66226 49 1PZ 1.62812 50 18 C 1S 1.09852 51 1PX 0.96382 52 1PY 0.96554 53 1PZ 0.96919 54 19 C 1S 1.08621 55 1PX 0.93467 56 1PY 0.94604 57 1PZ 0.94058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324590 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.912717 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.014917 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852798 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.330990 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830225 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 7 8 9 10 11 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.853565 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830390 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.396685 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838138 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839190 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.332603 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841592 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840443 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.816368 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.619238 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.620982 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.997077 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 C 0.000000 19 C 3.907492 Mulliken charges: 1 1 C -0.324590 2 C 0.087283 3 C -0.014917 4 H 0.147202 5 C -0.330990 6 H 0.169775 7 H 0.146435 8 H 0.169610 9 C -0.396685 10 H 0.161862 11 H 0.160810 12 C -0.332603 13 H 0.158408 14 H 0.159557 15 S 1.183632 16 O -0.619238 17 O -0.620982 18 C 0.002923 19 C 0.092508 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154981 2 C 0.233717 3 C 0.132285 5 C -0.161216 9 C -0.074012 12 C -0.014638 15 S 1.183632 16 O -0.619238 17 O -0.620982 18 C 0.002923 19 C 0.092508 APT charges: 1 1 C -0.324590 2 C 0.087283 3 C -0.014917 4 H 0.147202 5 C -0.330990 6 H 0.169775 7 H 0.146435 8 H 0.169610 9 C -0.396685 10 H 0.161862 11 H 0.160810 12 C -0.332603 13 H 0.158408 14 H 0.159557 15 S 1.183632 16 O -0.619238 17 O -0.620982 18 C 0.002923 19 C 0.092508 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.154981 2 C 0.233717 3 C 0.132285 5 C -0.161216 9 C -0.074012 12 C -0.014638 15 S 1.183632 16 O -0.619238 17 O -0.620982 18 C 0.002923 19 C 0.092508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2664 Y= 0.4144 Z= 0.0902 Tot= 2.3057 N-N= 3.472325935957D+02 E-N=-6.226986152997D+02 KE=-3.449624120392D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173612 -0.923469 2 O -1.109540 -1.030623 3 O -1.076195 -0.929153 4 O -1.017991 -1.023768 5 O -0.994681 -1.004542 6 O -0.903255 -0.910863 7 O -0.848322 -0.861438 8 O -0.773609 -0.776061 9 O -0.746321 -0.635162 10 O -0.719939 -0.714014 11 O -0.635268 -0.628442 12 O -0.610813 -0.580387 13 O -0.601658 -0.610951 14 O -0.583739 -0.486666 15 O -0.546358 -0.393517 16 O -0.543198 -0.458545 17 O -0.528580 -0.523266 18 O -0.523072 -0.439525 19 O -0.513959 -0.525714 20 O -0.493470 -0.480683 21 O -0.474943 -0.391373 22 O -0.456094 -0.442122 23 O -0.442908 -0.369408 24 O -0.436815 -0.387924 25 O -0.427822 -0.347049 26 O -0.404866 -0.392628 27 O -0.377402 -0.364030 28 O -0.348873 -0.272753 29 O -0.316018 -0.344041 30 V -0.032493 -0.300917 31 V -0.014536 -0.154399 32 V 0.015391 -0.148415 33 V 0.025851 -0.274597 34 V 0.046498 -0.210315 35 V 0.081551 -0.214218 36 V 0.099546 -0.065550 37 V 0.132838 -0.220618 38 V 0.135102 -0.222802 39 V 0.148970 -0.240279 40 V 0.163205 -0.187545 41 V 0.173210 -0.211429 42 V 0.186783 -0.236795 43 V 0.194209 -0.213641 44 V 0.203439 -0.188043 45 V 0.208959 -0.237287 46 V 0.210557 -0.245512 47 V 0.212305 -0.229296 48 V 0.216619 -0.233315 49 V 0.220412 -0.237735 50 V 0.222145 -0.238594 51 V 0.226621 -0.245505 52 V 0.233899 -0.247543 53 V 0.277024 -0.068090 54 V 0.286916 -0.126335 55 V 0.292170 -0.103384 56 V 0.298123 -0.108943 57 V 0.329091 -0.043694 Total kinetic energy from orbitals=-3.449624120392D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.687 13.986 97.411 25.727 3.531 64.212 Calling FoFJK, ICntrl= 100147 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 -0.001777659 0.000638901 0.002872667 2 6 -0.004685989 -0.002511609 0.004200371 3 6 0.000010800 -0.000000620 0.000007126 4 1 -0.000002160 -0.000002899 -0.000003690 5 6 -0.000019219 -0.000007940 -0.000014592 6 1 0.000003208 -0.000000948 -0.000001211 7 1 0.000000725 0.000003042 0.000009052 8 1 0.000000537 -0.000006988 -0.000003952 9 6 0.000004511 -0.000000511 0.000004384 10 1 -0.000000298 0.000000319 0.000000127 11 1 -0.000001829 -0.000002771 -0.000002743 12 6 0.000002155 0.000001004 0.000003161 13 1 -0.000000197 0.000000311 -0.000000334 14 1 -0.000000214 -0.000000495 -0.000000450 15 16 0.001756829 -0.000616132 -0.002876692 16 8 0.004699822 0.002508942 -0.004189411 17 8 0.000008883 -0.000003052 0.000004494 18 6 0.000004292 0.000006572 0.000000568 19 6 -0.000004198 -0.000005125 -0.000008875 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699822 RMS 0.001422916 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009550648 RMS 0.001722391 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03410 0.00196 0.00847 0.01069 0.01179 Eigenvalues --- 0.01709 0.01836 0.01939 0.01971 0.02076 Eigenvalues --- 0.02408 0.02883 0.04002 0.04417 0.04553 Eigenvalues --- 0.05137 0.07208 0.07874 0.08524 0.08583 Eigenvalues --- 0.08893 0.10165 0.10471 0.10675 0.10792 Eigenvalues --- 0.10924 0.13943 0.14431 0.14817 0.15780 Eigenvalues --- 0.18014 0.20339 0.25967 0.26335 0.26845 Eigenvalues --- 0.26934 0.27254 0.27923 0.27942 0.28098 Eigenvalues --- 0.30129 0.36917 0.37806 0.39073 0.45674 Eigenvalues --- 0.49822 0.56288 0.61178 0.75255 0.75929 Eigenvalues --- 0.77672 Eigenvectors required to have negative eigenvalues: R6 D4 D6 D13 D3 1 0.77834 -0.20731 0.20228 0.18004 -0.17308 D19 R17 D5 D14 D18 1 -0.16988 -0.16265 0.16161 0.14812 -0.13327 RFO step: Lambda0=2.020042173D-03 Lambda=-6.13763293D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03316757 RMS(Int)= 0.00068348 Iteration 2 RMS(Cart)= 0.00089462 RMS(Int)= 0.00027905 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00027905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60269 0.00006 0.00000 0.02195 0.02201 2.62470 R2 2.06310 -0.00001 0.00000 -0.00017 -0.00017 2.06294 R3 2.79156 0.00016 0.00000 0.00114 0.00121 2.79277 R4 2.60311 0.00048 0.00000 0.02317 0.02313 2.62624 R5 2.06238 -0.00001 0.00000 0.00021 0.00021 2.06259 R6 3.77945 0.00955 0.00000 -0.14291 -0.14291 3.63654 R7 2.80876 0.00039 0.00000 0.00552 0.00543 2.81419 R8 2.06335 0.00000 0.00000 0.00036 0.00036 2.06371 R9 2.69028 0.00055 0.00000 -0.02478 -0.02475 2.66552 R10 2.05192 0.00000 0.00000 -0.00092 -0.00092 2.05100 R11 2.03988 0.00000 0.00000 -0.00038 -0.00038 2.03950 R12 2.03965 0.00000 0.00000 -0.00014 -0.00014 2.03951 R13 2.53555 0.00000 0.00000 -0.00082 -0.00082 2.53473 R14 2.04232 0.00000 0.00000 0.00016 0.00016 2.04248 R15 2.04258 0.00000 0.00000 0.00063 0.00063 2.04321 R16 2.53312 0.00000 0.00000 -0.00135 -0.00135 2.53177 R17 2.75377 -0.00040 0.00000 0.02942 0.02942 2.78319 R18 2.69501 0.00001 0.00000 0.00750 0.00750 2.70251 R19 2.81178 0.00051 0.00000 0.00004 0.00001 2.81179 A1 2.10007 0.00028 0.00000 -0.00756 -0.00815 2.09191 A2 2.10983 -0.00042 0.00000 -0.01272 -0.01395 2.09588 A3 2.03302 0.00024 0.00000 0.00043 -0.00030 2.03272 A4 2.11835 0.00056 0.00000 -0.00219 -0.00249 2.11586 A5 1.67825 0.00232 0.00000 0.02909 0.02939 1.70765 A6 2.10091 -0.00130 0.00000 -0.01624 -0.01748 2.08343 A7 1.66575 -0.00334 0.00000 0.00056 0.00044 1.66618 A8 2.04120 0.00047 0.00000 0.00563 0.00531 2.04651 A9 1.56456 0.00212 0.00000 0.02615 0.02646 1.59102 A10 2.10790 -0.00003 0.00000 -0.00739 -0.00713 2.10077 A11 2.09461 0.00022 0.00000 -0.00399 -0.00453 2.09009 A12 2.07329 -0.00011 0.00000 0.01042 0.01065 2.08395 A13 2.06671 0.00074 0.00000 -0.00735 -0.00798 2.05873 A14 2.11963 -0.00049 0.00000 -0.00608 -0.00578 2.11385 A15 2.08601 -0.00012 0.00000 0.01260 0.01290 2.09891 A16 1.97070 0.00000 0.00000 0.00000 0.00000 1.97071 A17 2.15815 0.00000 0.00000 0.00040 0.00040 2.15855 A18 2.15426 0.00000 0.00000 -0.00040 -0.00040 2.15386 A19 1.97273 0.00000 0.00000 0.00015 0.00015 1.97288 A20 2.15365 0.00000 0.00000 0.00108 0.00108 2.15474 A21 2.15680 0.00000 0.00000 -0.00124 -0.00124 2.15556 A22 2.26850 -0.00001 0.00000 -0.02672 -0.02672 2.24178 A23 2.07442 0.00933 0.00000 0.01203 0.01203 2.08646 A24 2.10391 -0.00031 0.00000 0.00189 0.00220 2.10611 A25 2.01839 0.00067 0.00000 -0.00681 -0.00743 2.01096 A26 2.16071 -0.00037 0.00000 0.00497 0.00528 2.16598 A27 2.11586 -0.00011 0.00000 0.00497 0.00521 2.12107 A28 2.01536 0.00020 0.00000 -0.00587 -0.00636 2.00900 A29 2.15192 -0.00010 0.00000 0.00095 0.00118 2.15311 D1 -0.03096 0.00041 0.00000 -0.01313 -0.01290 -0.04386 D2 -3.04073 -0.00031 0.00000 -0.00534 -0.00511 -3.04584 D3 -2.86095 0.00002 0.00000 0.06155 0.06143 -2.79951 D4 0.41247 -0.00070 0.00000 0.06934 0.06923 0.48169 D5 2.76968 0.00017 0.00000 -0.05737 -0.05723 2.71245 D6 -0.36196 0.00077 0.00000 -0.06253 -0.06233 -0.42430 D7 -0.07177 -0.00022 0.00000 0.01583 0.01592 -0.05585 D8 3.07978 0.00038 0.00000 0.01066 0.01081 3.09059 D9 2.91847 0.00123 0.00000 -0.00626 -0.00635 2.91211 D10 -0.06467 0.00029 0.00000 -0.00136 -0.00145 -0.06612 D11 1.16926 0.00360 0.00000 -0.02503 -0.02515 1.14411 D12 -1.81387 0.00267 0.00000 -0.02013 -0.02025 -1.83412 D13 -0.45751 -0.00007 0.00000 -0.07053 -0.07028 -0.52779 D14 2.84255 -0.00100 0.00000 -0.06563 -0.06538 2.77716 D15 -0.91496 0.00069 0.00000 0.02506 0.02504 -0.88992 D16 -3.05176 0.00034 0.00000 0.02191 0.02188 -3.02989 D17 1.18858 -0.00022 0.00000 0.01352 0.01357 1.20215 D18 -2.64374 0.00076 0.00000 0.06941 0.06925 -2.57449 D19 0.47855 0.00013 0.00000 0.07211 0.07188 0.55043 D20 0.27353 -0.00046 0.00000 0.00703 0.00696 0.28049 D21 -2.88737 -0.00108 0.00000 0.00974 0.00959 -2.87778 D22 1.94769 -0.00310 0.00000 0.02127 0.02144 1.96914 D23 -1.21320 -0.00373 0.00000 0.02398 0.02407 -1.18913 D24 0.00634 0.00050 0.00000 -0.00033 -0.00031 0.00603 D25 2.99260 0.00138 0.00000 -0.00683 -0.00689 2.98572 D26 -3.00603 -0.00022 0.00000 0.00862 0.00873 -2.99730 D27 -0.01977 0.00066 0.00000 0.00212 0.00215 -0.01761 D28 -3.13061 0.00032 0.00000 -0.00521 -0.00518 -3.13579 D29 0.00023 -0.00032 0.00000 0.00033 0.00031 0.00054 D30 -0.00224 0.00032 0.00000 -0.00549 -0.00547 -0.00771 D31 3.12860 -0.00032 0.00000 0.00005 0.00002 3.12862 D32 -0.02867 -0.00033 0.00000 0.00188 0.00184 -0.02682 D33 3.13386 0.00033 0.00000 -0.00092 -0.00088 3.13298 D34 3.11043 -0.00033 0.00000 0.00079 0.00076 3.11118 D35 -0.01023 0.00033 0.00000 -0.00200 -0.00196 -0.01219 D36 1.88484 0.00000 0.00000 -0.03659 -0.03659 1.84825 D37 -0.06930 -0.00065 0.00000 -0.00597 -0.00592 -0.07522 D38 3.08248 -0.00004 0.00000 -0.01128 -0.01115 3.07133 D39 3.05229 -0.00130 0.00000 -0.00321 -0.00323 3.04906 D40 -0.07912 -0.00069 0.00000 -0.00852 -0.00847 -0.08759 Item Value Threshold Converged? Maximum Force 0.009551 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.110767 0.001800 NO RMS Displacement 0.033377 0.001200 NO Predicted change in Energy= 7.560731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811466 -0.691531 -0.046860 2 6 0 -1.702688 -3.036257 -1.177480 3 6 0 -0.467536 -1.902689 0.539607 4 1 0 0.255556 -1.934455 1.357373 5 6 0 -0.922335 -3.110345 -0.029895 6 1 0 -0.544218 -4.061615 0.330772 7 1 0 -1.906258 -3.922232 -1.781570 8 1 0 -0.388248 0.238254 0.337984 9 6 0 -2.678082 0.607126 -0.987942 10 1 0 -3.595014 0.732170 -1.543277 11 1 0 -2.312408 1.531201 -0.567024 12 6 0 -3.745005 -1.968521 -2.035995 13 1 0 -4.104540 -2.899539 -2.450888 14 1 0 -4.426965 -1.144218 -2.192484 15 16 0 0.393820 -1.118976 -1.949627 16 8 0 -0.365900 -2.312892 -2.357717 17 8 0 1.752354 -1.036656 -1.510526 18 6 0 -2.576735 -1.849600 -1.391060 19 6 0 -2.063148 -0.573558 -0.823698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.751421 0.000000 3 C 1.388934 2.399784 0.000000 4 H 2.157607 3.387354 1.092068 0.000000 5 C 2.421413 1.389745 1.410535 2.166716 0.000000 6 H 3.401691 2.160611 2.170358 2.493664 1.085343 7 H 3.826907 1.091475 3.396519 4.298565 2.166940 8 H 1.091658 3.840157 2.151877 2.484814 3.410821 9 C 2.460976 3.776448 3.676832 4.535016 4.221385 10 H 3.466169 4.232700 4.589337 5.509224 4.919193 11 H 2.732020 4.648234 4.052133 4.723189 4.874911 12 C 3.767362 2.459302 4.168917 5.246008 3.646322 13 H 4.636700 2.721975 4.812958 5.868959 4.004007 14 H 4.228529 3.468678 4.869977 5.928909 4.563428 15 S 2.292584 2.944066 2.748167 3.408866 3.063198 16 O 2.857866 1.924375 2.927982 3.785672 2.522757 17 O 2.972305 4.005826 3.143401 3.357275 3.694105 18 C 2.502833 1.489204 2.859898 3.947526 2.485817 19 C 1.477872 2.513956 2.484184 3.462008 2.892553 6 7 8 9 10 6 H 0.000000 7 H 2.517255 0.000000 8 H 4.302703 4.909838 0.000000 9 C 5.299956 4.662686 2.671608 0.000000 10 H 5.983294 4.957029 3.750526 1.079258 0.000000 11 H 5.933981 5.601786 2.488603 1.079261 1.799055 12 C 4.497519 2.694942 4.666203 2.978372 2.749364 13 H 4.665185 2.515219 5.606637 4.058534 3.777921 14 H 5.473002 3.773615 4.962432 2.752584 2.152776 15 S 3.839174 3.629993 2.772520 3.652513 4.416182 16 O 3.212134 2.301005 3.711556 3.968497 4.512526 17 O 4.220782 4.667489 3.102347 4.754353 5.632420 18 C 3.462491 2.213106 3.483993 2.491642 2.779497 19 C 3.975738 3.486509 2.194046 1.341319 2.137600 11 12 13 14 15 11 H 0.000000 12 C 4.056878 0.000000 13 H 5.137328 1.080832 0.000000 14 H 3.777742 1.081218 1.803298 0.000000 15 S 4.032207 4.225998 4.863837 4.826965 0.000000 16 O 4.666103 3.411810 3.785533 4.229107 1.472802 17 O 4.899629 5.600486 6.217541 6.217766 1.430105 18 C 3.489802 1.339753 2.135368 2.136164 3.109663 19 C 2.134953 2.498845 3.496457 2.790494 2.757152 16 17 18 19 16 O 0.000000 17 O 2.614098 0.000000 18 C 2.457001 4.406377 0.000000 19 C 2.873873 3.904388 1.487936 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.208749 0.829588 1.117529 2 6 0 -0.668161 -1.551177 0.052961 3 6 0 0.573676 -0.363395 1.728066 4 1 0 1.306622 -0.367604 2.537625 5 6 0 0.126398 -1.589262 1.192529 6 1 0 0.519821 -2.527381 1.570842 7 1 0 -0.868414 -2.453419 -0.527707 8 1 0 0.625538 1.772964 1.475366 9 6 0 -1.683834 2.084283 0.168703 10 1 0 -2.608610 2.185714 -0.378379 11 1 0 -1.324091 3.022144 0.563424 12 6 0 -2.732751 -0.527383 -0.805807 13 1 0 -3.086203 -1.471974 -1.194417 14 1 0 -3.426097 0.285156 -0.973392 15 16 0 1.396578 0.371184 -0.789005 16 8 0 0.646151 -0.840624 -1.159853 17 8 0 2.759106 0.479350 -0.368274 18 6 0 -1.558476 -0.379949 -0.177890 19 6 0 -1.053244 0.914902 0.353200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5654771 0.9437145 0.8594493 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9887336746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoTSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.011374 -0.003364 -0.004188 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.639963359004E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 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 0.000459097 0.001383756 -0.001525203 2 6 0.000281399 0.000848550 -0.002478958 3 6 0.000253974 -0.002351965 0.000469379 4 1 -0.000130814 -0.000007922 0.000089344 5 6 0.001651508 0.000568020 0.001767931 6 1 -0.000126735 -0.000017051 0.000150795 7 1 -0.000170515 -0.000190813 0.000032810 8 1 -0.000059230 0.000100743 0.000185108 9 6 0.000022162 -0.000074911 -0.000010738 10 1 0.000007114 0.000002728 -0.000024813 11 1 0.000002501 0.000001746 0.000005534 12 6 0.000045637 0.000043570 0.000060953 13 1 -0.000001574 0.000001228 0.000011454 14 1 0.000012355 0.000003138 -0.000022877 15 16 0.000317385 0.001836882 0.001061111 16 8 -0.001848533 -0.002366490 0.000111983 17 8 0.000208588 0.000030466 0.000166662 18 6 -0.000594028 0.000102813 -0.000102111 19 6 -0.000330292 0.000085510 0.000051633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002478958 RMS 0.000814114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002516092 RMS 0.000551960 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05052 0.00213 0.00875 0.01082 0.01231 Eigenvalues --- 0.01712 0.01836 0.01939 0.01971 0.02075 Eigenvalues --- 0.02406 0.02882 0.04100 0.04418 0.04569 Eigenvalues --- 0.05139 0.07221 0.07858 0.08523 0.08583 Eigenvalues --- 0.08905 0.10154 0.10461 0.10675 0.10792 Eigenvalues --- 0.10913 0.13931 0.14427 0.14816 0.15776 Eigenvalues --- 0.18012 0.20332 0.25967 0.26333 0.26845 Eigenvalues --- 0.26934 0.27252 0.27916 0.27941 0.28098 Eigenvalues --- 0.29942 0.36904 0.37793 0.39071 0.45670 Eigenvalues --- 0.49822 0.56267 0.61126 0.75255 0.75929 Eigenvalues --- 0.77673 Eigenvectors required to have negative eigenvalues: R6 D4 D6 R17 D3 1 0.77357 -0.20174 0.19411 -0.18543 -0.17137 D13 D19 D5 D14 R9 1 0.16854 -0.16092 0.15387 0.14457 0.14172 RFO step: Lambda0=1.725643747D-04 Lambda=-7.33953900D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00825537 RMS(Int)= 0.00003752 Iteration 2 RMS(Cart)= 0.00005181 RMS(Int)= 0.00001407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62470 0.00183 0.00000 -0.00234 -0.00233 2.62237 R2 2.06294 0.00013 0.00000 0.00010 0.00010 2.06303 R3 2.79277 0.00042 0.00000 -0.00010 -0.00010 2.79268 R4 2.62624 0.00192 0.00000 -0.00287 -0.00287 2.62337 R5 2.06259 0.00017 0.00000 0.00016 0.00016 2.06275 R6 3.63654 -0.00193 0.00000 0.04291 0.04291 3.67946 R7 2.81419 0.00030 0.00000 -0.00140 -0.00140 2.81279 R8 2.06371 -0.00002 0.00000 -0.00022 -0.00022 2.06349 R9 2.66552 -0.00103 0.00000 0.00355 0.00356 2.66908 R10 2.05100 0.00002 0.00000 0.00020 0.00020 2.05120 R11 2.03950 0.00001 0.00000 0.00009 0.00009 2.03959 R12 2.03951 0.00000 0.00000 0.00006 0.00006 2.03956 R13 2.53473 -0.00007 0.00000 0.00017 0.00017 2.53490 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04247 R15 2.04321 0.00000 0.00000 -0.00010 -0.00010 2.04311 R16 2.53177 -0.00008 0.00000 0.00023 0.00023 2.53200 R17 2.78319 0.00213 0.00000 -0.00327 -0.00327 2.77993 R18 2.70251 0.00025 0.00000 -0.00102 -0.00102 2.70149 R19 2.81179 0.00007 0.00000 0.00008 0.00008 2.81187 A1 2.09191 -0.00006 0.00000 0.00102 0.00100 2.09292 A2 2.09588 0.00001 0.00000 0.00295 0.00290 2.09877 A3 2.03272 -0.00003 0.00000 0.00043 0.00042 2.03313 A4 2.11586 -0.00019 0.00000 -0.00024 -0.00025 2.11561 A5 1.70765 -0.00050 0.00000 -0.00852 -0.00851 1.69914 A6 2.08343 0.00029 0.00000 0.00468 0.00462 2.08804 A7 1.66618 0.00075 0.00000 0.00097 0.00096 1.66714 A8 2.04651 -0.00007 0.00000 -0.00097 -0.00098 2.04553 A9 1.59102 -0.00035 0.00000 -0.00423 -0.00421 1.58682 A10 2.10077 0.00006 0.00000 0.00075 0.00077 2.10153 A11 2.09009 -0.00012 0.00000 0.00119 0.00116 2.09125 A12 2.08395 0.00005 0.00000 -0.00141 -0.00140 2.08255 A13 2.05873 -0.00017 0.00000 0.00213 0.00209 2.06082 A14 2.11385 0.00017 0.00000 0.00082 0.00083 2.11468 A15 2.09891 -0.00001 0.00000 -0.00202 -0.00201 2.09690 A16 1.97071 0.00000 0.00000 -0.00003 -0.00003 1.97068 A17 2.15855 0.00000 0.00000 -0.00003 -0.00003 2.15852 A18 2.15386 0.00000 0.00000 0.00006 0.00006 2.15392 A19 1.97288 0.00000 0.00000 -0.00002 -0.00002 1.97287 A20 2.15474 0.00000 0.00000 -0.00024 -0.00024 2.15449 A21 2.15556 0.00000 0.00000 0.00026 0.00026 2.15582 A22 2.24178 0.00008 0.00000 0.00374 0.00374 2.24552 A23 2.08646 -0.00252 0.00000 -0.00668 -0.00668 2.07978 A24 2.10611 0.00017 0.00000 -0.00040 -0.00038 2.10573 A25 2.01096 -0.00025 0.00000 0.00165 0.00161 2.01257 A26 2.16598 0.00008 0.00000 -0.00127 -0.00125 2.16474 A27 2.12107 -0.00004 0.00000 -0.00136 -0.00134 2.11973 A28 2.00900 0.00015 0.00000 0.00205 0.00202 2.01102 A29 2.15311 -0.00011 0.00000 -0.00069 -0.00067 2.15243 D1 -0.04386 -0.00011 0.00000 0.00273 0.00274 -0.04113 D2 -3.04584 -0.00005 0.00000 -0.00163 -0.00163 -3.04747 D3 -2.79951 0.00014 0.00000 -0.01034 -0.01035 -2.80986 D4 0.48169 0.00020 0.00000 -0.01471 -0.01471 0.46698 D5 2.71245 -0.00010 0.00000 0.01399 0.01400 2.72645 D6 -0.42430 -0.00023 0.00000 0.01430 0.01431 -0.40999 D7 -0.05585 0.00015 0.00000 0.00125 0.00125 -0.05460 D8 3.09059 0.00001 0.00000 0.00155 0.00156 3.09215 D9 2.91211 -0.00015 0.00000 0.00452 0.00452 2.91664 D10 -0.06612 -0.00009 0.00000 -0.00173 -0.00173 -0.06785 D11 1.14411 -0.00068 0.00000 0.00893 0.00892 1.15303 D12 -1.83412 -0.00062 0.00000 0.00268 0.00267 -1.83145 D13 -0.52779 -0.00003 0.00000 0.01788 0.01789 -0.50990 D14 2.77716 0.00003 0.00000 0.01163 0.01164 2.78880 D15 -0.88992 -0.00031 0.00000 -0.01042 -0.01042 -0.90034 D16 -3.02989 -0.00019 0.00000 -0.00867 -0.00867 -3.03856 D17 1.20215 -0.00013 0.00000 -0.00727 -0.00726 1.19489 D18 -2.57449 -0.00009 0.00000 -0.01599 -0.01600 -2.59049 D19 0.55043 0.00003 0.00000 -0.01707 -0.01708 0.53335 D20 0.28049 -0.00001 0.00000 -0.00308 -0.00308 0.27741 D21 -2.87778 0.00012 0.00000 -0.00416 -0.00417 -2.88194 D22 1.96914 0.00065 0.00000 -0.00427 -0.00427 1.96487 D23 -1.18913 0.00078 0.00000 -0.00535 -0.00535 -1.19448 D24 0.00603 -0.00017 0.00000 -0.00218 -0.00218 0.00385 D25 2.98572 -0.00021 0.00000 0.00428 0.00428 2.99000 D26 -2.99730 -0.00010 0.00000 -0.00667 -0.00667 -3.00397 D27 -0.01761 -0.00014 0.00000 -0.00021 -0.00021 -0.01782 D28 -3.13579 -0.00009 0.00000 0.00018 0.00018 -3.13561 D29 0.00054 0.00005 0.00000 -0.00015 -0.00015 0.00040 D30 -0.00771 -0.00008 0.00000 0.00046 0.00046 -0.00726 D31 3.12862 0.00007 0.00000 0.00013 0.00013 3.12875 D32 -0.02682 0.00008 0.00000 -0.00063 -0.00063 -0.02745 D33 3.13298 -0.00006 0.00000 0.00052 0.00052 3.13351 D34 3.11118 0.00009 0.00000 -0.00012 -0.00012 3.11106 D35 -0.01219 -0.00005 0.00000 0.00104 0.00104 -0.01116 D36 1.84825 -0.00019 0.00000 0.00882 0.00882 1.85707 D37 -0.07522 0.00013 0.00000 0.00115 0.00115 -0.07407 D38 3.07133 -0.00001 0.00000 0.00146 0.00146 3.07279 D39 3.04906 0.00026 0.00000 0.00003 0.00003 3.04909 D40 -0.08759 0.00012 0.00000 0.00035 0.00035 -0.08724 Item Value Threshold Converged? Maximum Force 0.002516 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.031961 0.001800 NO RMS Displacement 0.008261 0.001200 NO Predicted change in Energy= 4.984156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816349 -0.692613 -0.036952 2 6 0 -1.711158 -3.040833 -1.168451 3 6 0 -0.465151 -1.904215 0.541312 4 1 0 0.260784 -1.937855 1.356324 5 6 0 -0.920631 -3.113152 -0.029590 6 1 0 -0.538296 -4.063519 0.329331 7 1 0 -1.918794 -3.927556 -1.770208 8 1 0 -0.394593 0.237435 0.349001 9 6 0 -2.675649 0.606219 -0.989876 10 1 0 -3.589698 0.732061 -1.549861 11 1 0 -2.310030 1.530427 -0.569128 12 6 0 -3.744028 -1.966290 -2.038492 13 1 0 -4.105201 -2.896608 -2.453531 14 1 0 -4.421824 -1.139585 -2.199951 15 16 0 0.392214 -1.117114 -1.956988 16 8 0 -0.357929 -2.314820 -2.365451 17 8 0 1.749556 -1.019742 -1.519039 18 6 0 -2.578186 -1.851098 -1.388250 19 6 0 -2.063856 -0.575476 -0.820508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755923 0.000000 3 C 1.387699 2.401609 0.000000 4 H 2.156864 3.388157 1.091952 0.000000 5 C 2.422796 1.388225 1.412416 2.167446 0.000000 6 H 3.402129 2.159825 2.170917 2.492326 1.085450 7 H 3.832025 1.091559 3.398546 4.299381 2.165488 8 H 1.091709 3.844873 2.151424 2.485177 3.412694 9 C 2.460086 3.776655 3.678738 4.538679 4.223264 10 H 3.465552 4.231916 4.591922 5.513672 4.921464 11 H 2.730604 4.649113 4.053815 4.727095 4.876920 12 C 3.768252 2.458490 4.172563 5.250153 3.650007 13 H 4.638318 2.720968 4.817042 5.873332 4.007975 14 H 4.228214 3.467916 4.873853 5.933898 4.567689 15 S 2.308108 2.957476 2.756104 3.415981 3.069625 16 O 2.874650 1.947084 2.937579 3.791639 2.531841 17 O 2.981185 4.022967 3.151550 3.365574 3.705499 18 C 2.504429 1.488462 2.861984 3.949680 2.487213 19 C 1.477821 2.514647 2.485148 3.463904 2.893496 6 7 8 9 10 6 H 0.000000 7 H 2.516412 0.000000 8 H 4.303399 4.915423 0.000000 9 C 5.302361 4.662281 2.670545 0.000000 10 H 5.986652 4.955048 3.749537 1.079307 0.000000 11 H 5.936202 5.602252 2.486702 1.079290 1.799104 12 C 4.503518 2.692585 4.666395 2.976379 2.746576 13 H 4.672131 2.512002 5.607586 4.056563 3.774865 14 H 5.479822 3.771288 4.961041 2.749771 2.148979 15 S 3.843749 3.643382 2.787733 3.649242 4.409175 16 O 3.217504 2.321967 3.726071 3.974481 4.515861 17 O 4.232648 4.687778 3.109252 4.744071 5.619377 18 C 3.464974 2.211870 3.485411 2.491306 2.778845 19 C 3.976922 3.487035 2.194315 1.341409 2.137709 11 12 13 14 15 11 H 0.000000 12 C 4.054924 0.000000 13 H 5.135392 1.080830 0.000000 14 H 3.774681 1.081165 1.803243 0.000000 15 S 4.029609 4.223298 4.862088 4.820217 0.000000 16 O 4.671552 3.419655 3.793189 4.233651 1.471073 17 O 4.887324 5.598683 6.218849 6.209987 1.429566 18 C 3.489638 1.339877 2.135343 2.136377 3.112150 19 C 2.135092 2.498165 3.495927 2.789461 2.759935 16 17 18 19 16 O 0.000000 17 O 2.614409 0.000000 18 C 2.469717 4.408811 0.000000 19 C 2.884849 3.902234 1.487978 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.204267 0.819782 1.134718 2 6 0 -0.681954 -1.554324 0.051508 3 6 0 0.570384 -0.378999 1.730194 4 1 0 1.303932 -0.393052 2.538939 5 6 0 0.119430 -1.601024 1.184103 6 1 0 0.512601 -2.542108 1.555557 7 1 0 -0.887940 -2.452771 -0.533183 8 1 0 0.622052 1.759551 1.500938 9 6 0 -1.673940 2.087561 0.177064 10 1 0 -2.594011 2.196667 -0.376532 11 1 0 -1.311925 3.021643 0.578688 12 6 0 -2.731171 -0.510745 -0.817876 13 1 0 -3.088639 -1.450804 -1.213729 14 1 0 -3.416998 0.307746 -0.987086 15 16 0 1.398713 0.372129 -0.788890 16 8 0 0.654502 -0.838212 -1.170050 17 8 0 2.759151 0.487596 -0.365176 18 6 0 -1.560435 -0.375346 -0.180447 19 6 0 -1.051198 0.913760 0.360812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5575652 0.9419339 0.8588341 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7177957043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoTSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003331 0.000795 0.001250 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.643922726880E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0002 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 -0.000152424 -0.000159264 0.000232622 2 6 -0.000180559 -0.000173503 0.000471309 3 6 -0.000002413 0.000338737 -0.000042653 4 1 0.000030756 -0.000005493 -0.000018850 5 6 -0.000233310 -0.000108358 -0.000283353 6 1 0.000032326 0.000000923 -0.000032115 7 1 0.000051357 0.000046521 -0.000020191 8 1 0.000023972 -0.000014534 -0.000043586 9 6 -0.000005186 0.000012742 -0.000002788 10 1 -0.000000028 0.000000433 0.000003804 11 1 -0.000000165 -0.000000548 -0.000001754 12 6 -0.000003652 -0.000010285 -0.000019343 13 1 -0.000000001 -0.000000830 -0.000003918 14 1 -0.000003391 0.000000533 0.000005462 15 16 -0.000011790 -0.000265605 -0.000100946 16 8 0.000253729 0.000363544 -0.000065470 17 8 -0.000009902 0.000003325 -0.000046473 18 6 0.000153149 -0.000013023 -0.000014365 19 6 0.000057532 -0.000015315 -0.000017391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471309 RMS 0.000130740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408844 RMS 0.000084509 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06099 0.00212 0.00905 0.01086 0.01274 Eigenvalues --- 0.01711 0.01839 0.01940 0.01974 0.02092 Eigenvalues --- 0.02438 0.02884 0.04118 0.04418 0.04574 Eigenvalues --- 0.05143 0.07221 0.07880 0.08524 0.08584 Eigenvalues --- 0.08920 0.10161 0.10465 0.10676 0.10792 Eigenvalues --- 0.10916 0.13936 0.14431 0.14816 0.15778 Eigenvalues --- 0.18013 0.20337 0.25967 0.26337 0.26845 Eigenvalues --- 0.26934 0.27254 0.27923 0.27942 0.28098 Eigenvalues --- 0.30112 0.36909 0.37796 0.39073 0.45671 Eigenvalues --- 0.49823 0.56276 0.61124 0.75253 0.75927 Eigenvalues --- 0.77671 Eigenvectors required to have negative eigenvalues: R6 D4 R17 D6 D3 1 0.77008 -0.19905 -0.19327 0.19111 -0.16930 D13 D19 D5 R9 D14 1 0.16915 -0.16169 0.15357 0.14767 0.14457 RFO step: Lambda0=4.279117135D-06 Lambda=-1.58762680D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146637 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62237 -0.00021 0.00000 0.00060 0.00060 2.62297 R2 2.06303 -0.00002 0.00000 0.00001 0.00001 2.06304 R3 2.79268 -0.00008 0.00000 0.00002 0.00002 2.79269 R4 2.62337 -0.00029 0.00000 0.00055 0.00055 2.62392 R5 2.06275 -0.00004 0.00000 -0.00003 -0.00003 2.06272 R6 3.67946 0.00033 0.00000 -0.00634 -0.00634 3.67312 R7 2.81279 -0.00007 0.00000 0.00013 0.00013 2.81292 R8 2.06349 0.00001 0.00000 0.00003 0.00003 2.06352 R9 2.66908 0.00019 0.00000 -0.00063 -0.00063 2.66845 R10 2.05120 0.00000 0.00000 -0.00002 -0.00002 2.05118 R11 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R12 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R13 2.53490 0.00001 0.00000 -0.00003 -0.00003 2.53487 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04311 0.00000 0.00000 0.00002 0.00002 2.04312 R16 2.53200 0.00002 0.00000 -0.00002 -0.00002 2.53198 R17 2.77993 -0.00027 0.00000 0.00077 0.00077 2.78069 R18 2.70149 -0.00002 0.00000 0.00021 0.00021 2.70170 R19 2.81187 -0.00003 0.00000 -0.00002 -0.00002 2.81185 A1 2.09292 0.00000 0.00000 -0.00023 -0.00023 2.09269 A2 2.09877 0.00002 0.00000 -0.00039 -0.00039 2.09838 A3 2.03313 0.00000 0.00000 -0.00004 -0.00004 2.03309 A4 2.11561 0.00003 0.00000 -0.00005 -0.00005 2.11556 A5 1.69914 0.00005 0.00000 0.00116 0.00116 1.70030 A6 2.08804 -0.00001 0.00000 -0.00035 -0.00035 2.08769 A7 1.66714 -0.00011 0.00000 -0.00021 -0.00021 1.66693 A8 2.04553 -0.00001 0.00000 0.00016 0.00016 2.04569 A9 1.58682 0.00003 0.00000 -0.00015 -0.00015 1.58667 A10 2.10153 0.00000 0.00000 -0.00011 -0.00011 2.10142 A11 2.09125 0.00001 0.00000 -0.00023 -0.00024 2.09101 A12 2.08255 -0.00001 0.00000 0.00025 0.00025 2.08281 A13 2.06082 0.00000 0.00000 -0.00030 -0.00030 2.06052 A14 2.11468 -0.00001 0.00000 -0.00018 -0.00018 2.11450 A15 2.09690 0.00001 0.00000 0.00035 0.00035 2.09725 A16 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A17 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A18 2.15392 0.00000 0.00000 0.00000 0.00000 2.15391 A19 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A20 2.15449 0.00000 0.00000 0.00004 0.00004 2.15453 A21 2.15582 0.00000 0.00000 -0.00004 -0.00004 2.15578 A22 2.24552 0.00000 0.00000 -0.00064 -0.00064 2.24489 A23 2.07978 0.00041 0.00000 0.00100 0.00100 2.08078 A24 2.10573 -0.00004 0.00000 0.00005 0.00005 2.10578 A25 2.01257 0.00006 0.00000 -0.00022 -0.00022 2.01235 A26 2.16474 -0.00002 0.00000 0.00018 0.00018 2.16492 A27 2.11973 0.00002 0.00000 0.00018 0.00018 2.11991 A28 2.01102 -0.00004 0.00000 -0.00028 -0.00028 2.01073 A29 2.15243 0.00002 0.00000 0.00010 0.00010 2.15253 D1 -0.04113 0.00002 0.00000 -0.00052 -0.00052 -0.04165 D2 -3.04747 0.00002 0.00000 0.00025 0.00025 -3.04723 D3 -2.80986 -0.00005 0.00000 0.00148 0.00148 -2.80838 D4 0.46698 -0.00005 0.00000 0.00224 0.00224 0.46923 D5 2.72645 0.00004 0.00000 -0.00249 -0.00249 2.72396 D6 -0.40999 0.00005 0.00000 -0.00268 -0.00268 -0.41267 D7 -0.05460 -0.00003 0.00000 -0.00052 -0.00052 -0.05512 D8 3.09215 -0.00002 0.00000 -0.00071 -0.00071 3.09144 D9 2.91664 0.00001 0.00000 -0.00110 -0.00110 2.91554 D10 -0.06785 0.00000 0.00000 -0.00018 -0.00018 -0.06803 D11 1.15303 0.00010 0.00000 -0.00159 -0.00159 1.15145 D12 -1.83145 0.00010 0.00000 -0.00067 -0.00067 -1.83212 D13 -0.50990 0.00003 0.00000 -0.00203 -0.00203 -0.51193 D14 2.78880 0.00003 0.00000 -0.00112 -0.00112 2.78769 D15 -0.90034 0.00008 0.00000 0.00258 0.00258 -0.89775 D16 -3.03856 0.00006 0.00000 0.00245 0.00245 -3.03611 D17 1.19489 0.00007 0.00000 0.00232 0.00232 1.19721 D18 -2.59049 -0.00001 0.00000 0.00101 0.00101 -2.58948 D19 0.53335 -0.00003 0.00000 0.00145 0.00145 0.53480 D20 0.27741 0.00002 0.00000 0.00008 0.00008 0.27749 D21 -2.88194 0.00000 0.00000 0.00052 0.00052 -2.88142 D22 1.96487 -0.00009 0.00000 -0.00022 -0.00022 1.96465 D23 -1.19448 -0.00011 0.00000 0.00022 0.00022 -1.19425 D24 0.00385 0.00003 0.00000 0.00019 0.00019 0.00404 D25 2.99000 0.00003 0.00000 -0.00076 -0.00077 2.98923 D26 -3.00397 0.00002 0.00000 0.00097 0.00097 -3.00299 D27 -0.01782 0.00002 0.00000 0.00002 0.00002 -0.01780 D28 -3.13561 0.00001 0.00000 -0.00010 -0.00010 -3.13571 D29 0.00040 0.00000 0.00000 0.00011 0.00011 0.00050 D30 -0.00726 0.00001 0.00000 -0.00015 -0.00015 -0.00740 D31 3.12875 -0.00001 0.00000 0.00006 0.00006 3.12881 D32 -0.02745 -0.00001 0.00000 0.00030 0.00030 -0.02715 D33 3.13351 0.00001 0.00000 -0.00018 -0.00018 3.13333 D34 3.11106 -0.00001 0.00000 0.00027 0.00027 3.11133 D35 -0.01116 0.00000 0.00000 -0.00021 -0.00021 -0.01137 D36 1.85707 0.00009 0.00000 -0.00136 -0.00136 1.85571 D37 -0.07407 -0.00001 0.00000 0.00086 0.00086 -0.07321 D38 3.07279 0.00001 0.00000 0.00066 0.00066 3.07345 D39 3.04909 -0.00003 0.00000 0.00131 0.00131 3.05040 D40 -0.08724 -0.00001 0.00000 0.00112 0.00112 -0.08612 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.007029 0.001800 NO RMS Displacement 0.001466 0.001200 NO Predicted change in Energy= 1.345897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815517 -0.692320 -0.038701 2 6 0 -1.710315 -3.040237 -1.169160 3 6 0 -0.465119 -1.903836 0.540984 4 1 0 0.260772 -1.937011 1.356073 5 6 0 -0.920702 -3.112629 -0.029311 6 1 0 -0.538813 -4.063098 0.329780 7 1 0 -1.917220 -3.926916 -1.771201 8 1 0 -0.393376 0.237753 0.346780 9 6 0 -2.676493 0.606258 -0.989007 10 1 0 -3.591171 0.731907 -1.547994 11 1 0 -2.310910 1.530446 -0.568198 12 6 0 -3.743815 -1.966458 -2.038916 13 1 0 -4.104627 -2.896855 -2.454092 14 1 0 -4.421919 -1.139975 -2.200279 15 16 0 0.392319 -1.117586 -1.955372 16 8 0 -0.360131 -2.314235 -2.364153 17 8 0 1.750249 -1.023462 -1.518167 18 6 0 -2.578067 -1.850874 -1.388592 19 6 0 -2.063963 -0.575202 -0.820781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755234 0.000000 3 C 1.388015 2.401357 0.000000 4 H 2.157093 3.388081 1.091966 0.000000 5 C 2.422612 1.388519 1.412081 2.167314 0.000000 6 H 3.402130 2.159972 2.170818 2.492562 1.085438 7 H 3.831177 1.091542 3.398184 4.299212 2.165708 8 H 1.091711 3.844167 2.151572 2.485192 3.412415 9 C 2.460206 3.776623 3.678535 4.538187 4.223025 10 H 3.465637 4.232045 4.591641 5.513093 4.921205 11 H 2.730797 4.648980 4.053581 4.726481 4.876600 12 C 3.768184 2.458577 4.172487 5.250098 3.649957 13 H 4.638139 2.721092 4.816907 5.873276 4.007930 14 H 4.228350 3.467997 4.873836 5.933844 4.567602 15 S 2.305070 2.955636 2.754121 3.413859 3.068213 16 O 2.871535 1.943730 2.935860 3.790502 2.530447 17 O 2.980206 4.020533 3.150082 3.363684 3.703416 18 C 2.504203 1.488532 2.861926 3.949635 2.487273 19 C 1.477830 2.514524 2.485151 3.463757 2.893442 6 7 8 9 10 6 H 0.000000 7 H 2.516480 0.000000 8 H 4.303343 4.914510 0.000000 9 C 5.302052 4.662402 2.670720 0.000000 10 H 5.986234 4.955459 3.749699 1.079301 0.000000 11 H 5.935859 5.602233 2.487001 1.079285 1.799092 12 C 4.503182 2.692864 4.666425 2.976634 2.746904 13 H 4.671733 2.512392 5.607498 4.056827 3.775258 14 H 5.479449 3.771560 4.961330 2.750095 2.149317 15 S 3.842521 3.641459 2.784630 3.650083 4.410756 16 O 3.216788 2.318806 3.723292 3.973140 4.514944 17 O 4.230142 4.684485 3.108668 4.746792 5.622541 18 C 3.464865 2.212026 3.485219 2.491356 2.778947 19 C 3.976844 3.486950 2.194301 1.341395 2.137694 11 12 13 14 15 11 H 0.000000 12 C 4.055190 0.000000 13 H 5.135662 1.080831 0.000000 14 H 3.775076 1.081174 1.803254 0.000000 15 S 4.030356 4.223169 4.861794 4.820515 0.000000 16 O 4.670393 3.417023 3.790618 4.231296 1.471479 17 O 4.890592 5.598674 6.218129 6.210838 1.429679 18 C 3.489663 1.339869 2.135358 2.136353 3.111614 19 C 2.135073 2.498268 3.496010 2.789613 2.759492 16 17 18 19 16 O 0.000000 17 O 2.614477 0.000000 18 C 2.466914 4.408596 0.000000 19 C 2.882582 3.903267 1.487969 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.205083 0.821844 1.131511 2 6 0 -0.679726 -1.554046 0.052821 3 6 0 0.571783 -0.375774 1.729697 4 1 0 1.305769 -0.387724 2.538098 5 6 0 0.121455 -1.598711 1.186001 6 1 0 0.515201 -2.539098 1.558578 7 1 0 -0.884560 -2.453355 -0.530917 8 1 0 0.622660 1.762445 1.495835 9 6 0 -1.676413 2.086602 0.176012 10 1 0 -2.597518 2.194053 -0.376174 11 1 0 -1.314995 3.021476 0.576318 12 6 0 -2.730961 -0.514066 -0.816360 13 1 0 -3.087498 -1.455003 -1.210969 14 1 0 -3.417891 0.303404 -0.986088 15 16 0 1.398097 0.372095 -0.788850 16 8 0 0.652378 -0.838324 -1.168376 17 8 0 2.759293 0.485996 -0.366768 18 6 0 -1.560066 -0.376481 -0.179711 19 6 0 -1.051838 0.913784 0.359708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589300 0.9421946 0.8589736 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7628920998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoTSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000646 -0.000219 -0.000299 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.644062040442E-02 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0002 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 0.000003945 0.000007967 0.000000936 2 6 -0.000010615 -0.000002059 -0.000000770 3 6 0.000000888 -0.000011336 0.000006257 4 1 0.000000836 -0.000000637 -0.000000225 5 6 -0.000000408 0.000002621 0.000000422 6 1 0.000001963 -0.000000241 -0.000001191 7 1 0.000000637 0.000002630 -0.000000420 8 1 -0.000000856 0.000001498 0.000001368 9 6 0.000000315 -0.000000052 -0.000000051 10 1 -0.000000138 0.000000072 -0.000000043 11 1 0.000000079 0.000000132 -0.000000056 12 6 0.000000481 0.000000443 -0.000002060 13 1 -0.000000045 -0.000000003 -0.000000010 14 1 -0.000000023 -0.000000012 -0.000000222 15 16 -0.000002198 0.000009359 -0.000012320 16 8 0.000004205 -0.000009875 0.000001465 17 8 -0.000002022 0.000000422 0.000005222 18 6 0.000005367 -0.000000820 0.000006680 19 6 -0.000002409 -0.000000107 -0.000004983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012320 RMS 0.000003962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013302 RMS 0.000003373 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06030 0.00203 0.00940 0.01086 0.01287 Eigenvalues --- 0.01708 0.01841 0.01939 0.01973 0.02102 Eigenvalues --- 0.02456 0.02884 0.04104 0.04418 0.04571 Eigenvalues --- 0.05187 0.07221 0.07903 0.08524 0.08585 Eigenvalues --- 0.08923 0.10165 0.10465 0.10676 0.10793 Eigenvalues --- 0.10916 0.13937 0.14430 0.14816 0.15783 Eigenvalues --- 0.18016 0.20338 0.25967 0.26341 0.26845 Eigenvalues --- 0.26934 0.27256 0.27927 0.27942 0.28099 Eigenvalues --- 0.30382 0.36908 0.37800 0.39072 0.45671 Eigenvalues --- 0.49821 0.56276 0.61151 0.75247 0.75922 Eigenvalues --- 0.77664 Eigenvectors required to have negative eigenvalues: R6 D4 R17 D6 D13 1 0.77372 -0.19776 -0.19182 0.19048 0.17072 D3 D19 D5 R9 D14 1 -0.16553 -0.16264 0.15408 0.14650 0.14136 RFO step: Lambda0=1.280595213D-10 Lambda=-1.30596077D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015663 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62297 0.00001 0.00000 0.00002 0.00002 2.62299 R2 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R3 2.79269 0.00001 0.00000 0.00000 0.00000 2.79270 R4 2.62392 0.00000 0.00000 0.00001 0.00001 2.62393 R5 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R6 3.67312 0.00000 0.00000 -0.00008 -0.00008 3.67304 R7 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R8 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R9 2.66845 0.00000 0.00000 -0.00001 -0.00001 2.66844 R10 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R11 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R12 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R17 2.78069 0.00000 0.00000 0.00002 0.00002 2.78071 R18 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R19 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 A1 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A2 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09837 A3 2.03309 0.00000 0.00000 0.00000 0.00000 2.03310 A4 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A5 1.70030 0.00001 0.00000 -0.00004 -0.00004 1.70026 A6 2.08769 0.00000 0.00000 -0.00001 -0.00001 2.08769 A7 1.66693 0.00000 0.00000 -0.00006 -0.00006 1.66687 A8 2.04569 0.00000 0.00000 0.00000 0.00000 2.04570 A9 1.58667 -0.00001 0.00000 0.00007 0.00007 1.58674 A10 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A11 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A12 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A13 2.06052 0.00001 0.00000 0.00000 0.00000 2.06052 A14 2.11450 0.00000 0.00000 -0.00001 -0.00001 2.11449 A15 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A16 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A17 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A18 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A19 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A20 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A21 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A22 2.24489 0.00000 0.00000 -0.00001 -0.00001 2.24487 A23 2.08078 0.00000 0.00000 0.00001 0.00001 2.08079 A24 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10577 A25 2.01235 0.00000 0.00000 0.00002 0.00002 2.01237 A26 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A27 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A28 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A29 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 D1 -0.04165 0.00000 0.00000 -0.00005 -0.00005 -0.04169 D2 -3.04723 0.00000 0.00000 -0.00001 -0.00001 -3.04724 D3 -2.80838 0.00000 0.00000 -0.00001 -0.00001 -2.80839 D4 0.46923 0.00000 0.00000 0.00002 0.00002 0.46924 D5 2.72396 0.00000 0.00000 -0.00010 -0.00010 2.72385 D6 -0.41267 0.00000 0.00000 -0.00009 -0.00009 -0.41276 D7 -0.05512 0.00000 0.00000 -0.00007 -0.00007 -0.05519 D8 3.09144 0.00000 0.00000 -0.00006 -0.00006 3.09138 D9 2.91554 0.00000 0.00000 -0.00005 -0.00005 2.91549 D10 -0.06803 0.00000 0.00000 0.00003 0.00003 -0.06801 D11 1.15145 0.00000 0.00000 0.00005 0.00005 1.15150 D12 -1.83212 0.00000 0.00000 0.00012 0.00012 -1.83200 D13 -0.51193 0.00000 0.00000 -0.00001 -0.00001 -0.51194 D14 2.78769 0.00000 0.00000 0.00006 0.00006 2.78775 D15 -0.89775 -0.00001 0.00000 -0.00044 -0.00044 -0.89819 D16 -3.03611 -0.00001 0.00000 -0.00043 -0.00043 -3.03654 D17 1.19721 -0.00001 0.00000 -0.00043 -0.00043 1.19677 D18 -2.58948 0.00000 0.00000 -0.00012 -0.00012 -2.58960 D19 0.53480 0.00000 0.00000 -0.00006 -0.00006 0.53473 D20 0.27749 0.00000 0.00000 -0.00009 -0.00009 0.27740 D21 -2.88142 0.00000 0.00000 -0.00003 -0.00003 -2.88145 D22 1.96465 -0.00001 0.00000 -0.00012 -0.00012 1.96454 D23 -1.19425 -0.00001 0.00000 -0.00006 -0.00006 -1.19431 D24 0.00404 0.00000 0.00000 0.00004 0.00004 0.00408 D25 2.98923 0.00000 0.00000 -0.00004 -0.00004 2.98920 D26 -3.00299 0.00000 0.00000 0.00007 0.00007 -3.00293 D27 -0.01780 0.00000 0.00000 0.00000 0.00000 -0.01781 D28 -3.13571 0.00000 0.00000 0.00001 0.00001 -3.13570 D29 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D30 -0.00740 0.00000 0.00000 0.00001 0.00001 -0.00739 D31 3.12881 0.00000 0.00000 0.00000 0.00000 3.12881 D32 -0.02715 0.00000 0.00000 0.00005 0.00005 -0.02711 D33 3.13333 0.00000 0.00000 -0.00002 -0.00002 3.13331 D34 3.11133 0.00000 0.00000 0.00004 0.00004 3.11137 D35 -0.01137 0.00000 0.00000 -0.00003 -0.00003 -0.01140 D36 1.85571 -0.00001 0.00000 0.00015 0.00015 1.85586 D37 -0.07321 0.00000 0.00000 0.00011 0.00011 -0.07311 D38 3.07345 0.00000 0.00000 0.00012 0.00012 3.07357 D39 3.05040 0.00000 0.00000 0.00017 0.00017 3.05057 D40 -0.08612 0.00000 0.00000 0.00018 0.00018 -0.08594 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-6.465774D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.388 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4778 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3885 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,16) 1.9437 -DE/DX = 0.0 ! ! R7 R(2,18) 1.4885 -DE/DX = 0.0 ! ! R8 R(3,4) 1.092 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4121 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0793 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0793 -DE/DX = 0.0 ! ! R13 R(9,19) 1.3414 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0808 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0812 -DE/DX = 0.0 ! ! R16 R(12,18) 1.3399 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4297 -DE/DX = 0.0 ! ! R19 R(18,19) 1.488 -DE/DX = 0.0 ! ! A1 A(3,1,8) 119.9025 -DE/DX = 0.0 ! ! A2 A(3,1,19) 120.2286 -DE/DX = 0.0 ! ! A3 A(8,1,19) 116.4877 -DE/DX = 0.0 ! ! A4 A(5,2,7) 121.2127 -DE/DX = 0.0 ! ! A5 A(5,2,16) 97.4201 -DE/DX = 0.0 ! ! A6 A(5,2,18) 119.616 -DE/DX = 0.0 ! ! A7 A(7,2,16) 95.5082 -DE/DX = 0.0 ! ! A8 A(7,2,18) 117.2096 -DE/DX = 0.0 ! ! A9 A(16,2,18) 90.9095 -DE/DX = 0.0 ! ! A10 A(1,3,4) 120.4027 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.8061 -DE/DX = 0.0 ! ! A12 A(4,3,5) 119.3359 -DE/DX = 0.0 ! ! A13 A(2,5,3) 118.0591 -DE/DX = 0.0 ! ! A14 A(2,5,6) 121.1518 -DE/DX = 0.0 ! ! A15 A(3,5,6) 120.1636 -DE/DX = 0.0 ! ! A16 A(10,9,11) 112.9114 -DE/DX = 0.0 ! ! A17 A(10,9,19) 123.6747 -DE/DX = 0.0 ! ! A18 A(11,9,19) 123.4101 -DE/DX = 0.0 ! ! A19 A(13,12,14) 113.0373 -DE/DX = 0.0 ! ! A20 A(13,12,18) 123.4457 -DE/DX = 0.0 ! ! A21 A(14,12,18) 123.5169 -DE/DX = 0.0 ! ! A22 A(16,15,17) 128.6225 -DE/DX = 0.0 ! ! A23 A(2,16,15) 119.2199 -DE/DX = 0.0 ! ! A24 A(2,18,12) 120.6521 -DE/DX = 0.0 ! ! A25 A(2,18,19) 115.2993 -DE/DX = 0.0 ! ! A26 A(12,18,19) 124.0406 -DE/DX = 0.0 ! ! A27 A(1,19,9) 121.4617 -DE/DX = 0.0 ! ! A28 A(1,19,18) 115.2065 -DE/DX = 0.0 ! ! A29 A(9,19,18) 123.3312 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -2.3862 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -174.5932 -DE/DX = 0.0 ! ! D3 D(19,1,3,4) -160.9083 -DE/DX = 0.0 ! ! D4 D(19,1,3,5) 26.8848 -DE/DX = 0.0 ! ! D5 D(3,1,19,9) 156.0713 -DE/DX = 0.0 ! ! D6 D(3,1,19,18) -23.644 -DE/DX = 0.0 ! ! D7 D(8,1,19,9) -3.1582 -DE/DX = 0.0 ! ! D8 D(8,1,19,18) 177.1265 -DE/DX = 0.0 ! ! D9 D(7,2,5,3) 167.0481 -DE/DX = 0.0 ! ! D10 D(7,2,5,6) -3.8979 -DE/DX = 0.0 ! ! D11 D(16,2,5,3) 65.973 -DE/DX = 0.0 ! ! D12 D(16,2,5,6) -104.973 -DE/DX = 0.0 ! ! D13 D(18,2,5,3) -29.3312 -DE/DX = 0.0 ! ! D14 D(18,2,5,6) 159.7228 -DE/DX = 0.0 ! ! D15 D(5,2,16,15) -51.4375 -DE/DX = 0.0 ! ! D16 D(7,2,16,15) -173.9563 -DE/DX = 0.0 ! ! D17 D(18,2,16,15) 68.5948 -DE/DX = 0.0 ! ! D18 D(5,2,18,12) -148.3663 -DE/DX = 0.0 ! ! D19 D(5,2,18,19) 30.6416 -DE/DX = 0.0 ! ! D20 D(7,2,18,12) 15.8989 -DE/DX = 0.0 ! ! D21 D(7,2,18,19) -165.0932 -DE/DX = 0.0 ! ! D22 D(16,2,18,12) 112.5664 -DE/DX = 0.0 ! ! D23 D(16,2,18,19) -68.4257 -DE/DX = 0.0 ! ! D24 D(1,3,5,2) 0.2314 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 171.2703 -DE/DX = 0.0 ! ! D26 D(4,3,5,2) -172.0589 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -1.02 -DE/DX = 0.0 ! ! D28 D(10,9,19,1) -179.6629 -DE/DX = 0.0 ! ! D29 D(10,9,19,18) 0.0288 -DE/DX = 0.0 ! ! D30 D(11,9,19,1) -0.424 -DE/DX = 0.0 ! ! D31 D(11,9,19,18) 179.2677 -DE/DX = 0.0 ! ! D32 D(13,12,18,2) -1.5557 -DE/DX = 0.0 ! ! D33 D(13,12,18,19) 179.5268 -DE/DX = 0.0 ! ! D34 D(14,12,18,2) 178.2662 -DE/DX = 0.0 ! ! D35 D(14,12,18,19) -0.6514 -DE/DX = 0.0 ! ! D36 D(17,15,16,2) 106.3242 -DE/DX = 0.0 ! ! D37 D(2,18,19,1) -4.1948 -DE/DX = 0.0 ! ! D38 D(2,18,19,9) 176.0958 -DE/DX = 0.0 ! ! D39 D(12,18,19,1) 174.7752 -DE/DX = 0.0 ! ! D40 D(12,18,19,9) -4.9342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815517 -0.692320 -0.038701 2 6 0 -1.710315 -3.040237 -1.169160 3 6 0 -0.465119 -1.903836 0.540984 4 1 0 0.260772 -1.937011 1.356073 5 6 0 -0.920702 -3.112629 -0.029311 6 1 0 -0.538813 -4.063098 0.329780 7 1 0 -1.917220 -3.926916 -1.771201 8 1 0 -0.393376 0.237753 0.346780 9 6 0 -2.676493 0.606258 -0.989007 10 1 0 -3.591171 0.731907 -1.547994 11 1 0 -2.310910 1.530446 -0.568198 12 6 0 -3.743815 -1.966458 -2.038916 13 1 0 -4.104627 -2.896855 -2.454092 14 1 0 -4.421919 -1.139975 -2.200279 15 16 0 0.392319 -1.117586 -1.955372 16 8 0 -0.360131 -2.314235 -2.364153 17 8 0 1.750249 -1.023462 -1.518167 18 6 0 -2.578067 -1.850874 -1.388592 19 6 0 -2.063963 -0.575202 -0.820781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755234 0.000000 3 C 1.388015 2.401357 0.000000 4 H 2.157093 3.388081 1.091966 0.000000 5 C 2.422612 1.388519 1.412081 2.167314 0.000000 6 H 3.402130 2.159972 2.170818 2.492562 1.085438 7 H 3.831177 1.091542 3.398184 4.299212 2.165708 8 H 1.091711 3.844167 2.151572 2.485192 3.412415 9 C 2.460206 3.776623 3.678535 4.538187 4.223025 10 H 3.465637 4.232045 4.591641 5.513093 4.921205 11 H 2.730797 4.648980 4.053581 4.726481 4.876600 12 C 3.768184 2.458577 4.172487 5.250098 3.649957 13 H 4.638139 2.721092 4.816907 5.873276 4.007930 14 H 4.228350 3.467997 4.873836 5.933844 4.567602 15 S 2.305070 2.955636 2.754121 3.413859 3.068213 16 O 2.871535 1.943730 2.935860 3.790502 2.530447 17 O 2.980206 4.020533 3.150082 3.363684 3.703416 18 C 2.504203 1.488532 2.861926 3.949635 2.487273 19 C 1.477830 2.514524 2.485151 3.463757 2.893442 6 7 8 9 10 6 H 0.000000 7 H 2.516480 0.000000 8 H 4.303343 4.914510 0.000000 9 C 5.302052 4.662402 2.670720 0.000000 10 H 5.986234 4.955459 3.749699 1.079301 0.000000 11 H 5.935859 5.602233 2.487001 1.079285 1.799092 12 C 4.503182 2.692864 4.666425 2.976634 2.746904 13 H 4.671733 2.512392 5.607498 4.056827 3.775258 14 H 5.479449 3.771560 4.961330 2.750095 2.149317 15 S 3.842521 3.641459 2.784630 3.650083 4.410756 16 O 3.216788 2.318806 3.723292 3.973140 4.514944 17 O 4.230142 4.684485 3.108668 4.746792 5.622541 18 C 3.464865 2.212026 3.485219 2.491356 2.778947 19 C 3.976844 3.486950 2.194301 1.341395 2.137694 11 12 13 14 15 11 H 0.000000 12 C 4.055190 0.000000 13 H 5.135662 1.080831 0.000000 14 H 3.775076 1.081174 1.803254 0.000000 15 S 4.030356 4.223169 4.861794 4.820515 0.000000 16 O 4.670393 3.417023 3.790618 4.231296 1.471479 17 O 4.890592 5.598674 6.218129 6.210838 1.429679 18 C 3.489663 1.339869 2.135358 2.136353 3.111614 19 C 2.135073 2.498268 3.496010 2.789613 2.759492 16 17 18 19 16 O 0.000000 17 O 2.614477 0.000000 18 C 2.466914 4.408596 0.000000 19 C 2.882582 3.903267 1.487969 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.205083 0.821844 1.131511 2 6 0 -0.679726 -1.554046 0.052821 3 6 0 0.571783 -0.375774 1.729697 4 1 0 1.305769 -0.387724 2.538098 5 6 0 0.121455 -1.598711 1.186001 6 1 0 0.515201 -2.539098 1.558578 7 1 0 -0.884560 -2.453355 -0.530917 8 1 0 0.622660 1.762445 1.495835 9 6 0 -1.676413 2.086602 0.176012 10 1 0 -2.597518 2.194053 -0.376174 11 1 0 -1.314995 3.021476 0.576318 12 6 0 -2.730961 -0.514066 -0.816360 13 1 0 -3.087498 -1.455003 -1.210969 14 1 0 -3.417891 0.303404 -0.986088 15 16 0 1.398097 0.372095 -0.788850 16 8 0 0.652378 -0.838324 -1.168376 17 8 0 2.759293 0.485996 -0.366768 18 6 0 -1.560066 -0.376481 -0.179711 19 6 0 -1.051838 0.913784 0.359708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589300 0.9421946 0.8589736 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.14400 -0.26343 -0.17427 0.14106 -0.34808 2 1PX 0.01457 0.06248 0.03114 0.09307 0.05649 3 1PY -0.04761 0.08562 0.03551 -0.13503 -0.03349 4 1PZ -0.03496 0.02214 -0.00340 0.08530 0.01380 5 2 C 1S 0.08923 -0.31018 -0.14160 0.10933 0.37109 6 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05112 7 1PY 0.03927 -0.09045 -0.02805 -0.04170 0.01022 8 1PZ 0.01722 -0.04571 -0.04842 0.11696 -0.00383 9 3 C 1S 0.13045 -0.26548 -0.16750 0.38708 -0.13407 10 1PX -0.01133 0.06620 0.03452 -0.02424 0.00241 11 1PY 0.01379 0.00093 -0.01110 -0.04453 -0.13035 12 1PZ -0.05633 0.08341 0.03588 -0.05445 0.00742 13 4 H 1S 0.03843 -0.07348 -0.05426 0.14773 -0.05682 14 5 C 1S 0.10121 -0.27313 -0.14405 0.35311 0.16291 15 1PX 0.00171 0.03621 0.02181 0.02675 -0.07560 16 1PY 0.04798 -0.09256 -0.04756 0.08848 -0.04915 17 1PZ -0.02355 0.05759 0.00839 0.00738 -0.09755 18 6 H 1S 0.02615 -0.07595 -0.04270 0.13014 0.06585 19 7 H 1S 0.02157 -0.09745 -0.04474 0.02226 0.17205 20 8 H 1S 0.04677 -0.07390 -0.06399 0.03667 -0.16197 21 9 C 1S 0.02723 -0.13589 -0.11833 -0.31359 -0.33670 22 1PX 0.01405 -0.03615 -0.02340 -0.02108 -0.08534 23 1PY -0.01845 0.07561 0.05402 0.10386 0.07289 24 1PZ 0.00298 -0.00849 -0.00912 0.00720 -0.03918 25 10 H 1S 0.00720 -0.04804 -0.04421 -0.14006 -0.10424 26 11 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 27 12 C 1S 0.01831 -0.14983 -0.12291 -0.34719 0.30610 28 1PX 0.01550 -0.07822 -0.04869 -0.08865 0.09073 29 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 30 1PZ 0.00750 -0.04282 -0.03231 -0.05184 0.03912 31 13 H 1S 0.00530 -0.04992 -0.04146 -0.11961 0.14042 32 14 H 1S 0.00557 -0.05134 -0.04642 -0.15121 0.08968 33 15 S 1S 0.60944 0.10616 0.10002 -0.04457 -0.02019 34 1PX 0.12714 0.26910 -0.26943 -0.00180 0.05261 35 1PY -0.16402 0.07765 -0.24154 0.01685 -0.02019 36 1PZ 0.06213 0.02622 -0.14686 0.04499 -0.02512 37 1D 0 -0.04557 -0.01299 -0.01206 0.00824 -0.00665 38 1D+1 0.04297 0.02580 -0.00204 -0.00744 0.00661 39 1D-1 0.02214 -0.00053 0.02334 -0.00652 -0.00421 40 1D+2 0.03782 0.04198 -0.05624 -0.00152 0.00712 41 1D-2 0.05140 -0.00480 0.04215 -0.00734 0.00320 42 16 O 1S 0.38060 -0.21640 0.61725 -0.07581 0.03556 43 1PX 0.12134 0.03937 0.10599 -0.01915 -0.03749 44 1PY 0.16577 -0.03562 0.17020 -0.03687 -0.03339 45 1PZ 0.08657 -0.05817 0.03301 0.02402 0.02381 46 17 O 1S 0.46271 0.40689 -0.38586 -0.02776 0.07627 47 1PX -0.25083 -0.14055 0.09902 0.01003 -0.00909 48 1PY -0.04844 -0.00705 -0.02097 0.00249 -0.00684 49 1PZ -0.07110 -0.05441 0.01866 0.01521 -0.01369 50 18 C 1S 0.07715 -0.33119 -0.20278 -0.31859 0.28880 51 1PX 0.03658 -0.05968 0.00519 0.13757 -0.07031 52 1PY 0.00483 -0.00399 -0.01202 -0.08999 -0.19271 53 1PZ 0.01453 -0.03319 -0.02214 0.06771 -0.07196 54 19 C 1S 0.09588 -0.31217 -0.20571 -0.29258 -0.33514 55 1PX 0.03571 -0.02284 0.00693 0.14014 -0.05901 56 1PY -0.02632 0.06633 0.01799 -0.06308 -0.17929 57 1PZ 0.00354 -0.00080 -0.00965 0.08624 -0.06567 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 1 1 C 1S 0.27440 -0.24972 0.27638 0.03122 -0.13712 2 1PX 0.11085 0.08293 0.11752 0.00702 0.19288 3 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-0.14366 23 1PY 0.02426 0.04530 0.17896 0.01050 0.16594 24 1PZ -0.00798 -0.03196 0.03871 0.00529 -0.06510 25 10 H 1S -0.12579 0.20263 0.08858 -0.02817 0.20767 26 11 H 1S -0.14102 0.15069 0.19036 -0.00358 0.15955 27 12 C 1S 0.36804 0.26026 0.17630 0.10775 -0.22133 28 1PX 0.01917 -0.08249 -0.11022 -0.07723 0.20031 29 1PY 0.00186 0.03998 -0.12431 -0.01260 -0.03573 30 1PZ 0.01034 -0.03101 -0.08884 -0.03641 0.08845 31 13 H 1S 0.16220 0.12232 0.18649 0.08051 -0.14874 32 14 H 1S 0.15700 0.17643 0.08391 0.07623 -0.19596 33 15 S 1S 0.03620 -0.02963 -0.05044 0.48304 0.18343 34 1PX -0.03571 0.03715 0.00154 -0.07595 -0.00604 35 1PY 0.00526 -0.05083 0.02051 0.04413 0.00633 36 1PZ 0.02393 -0.05017 0.04850 0.00854 -0.00184 37 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00293 38 1D+1 -0.00346 0.00692 -0.00344 -0.00859 0.00189 39 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00405 40 1D+2 -0.00693 -0.00902 -0.00031 -0.01230 0.00127 41 1D-2 -0.00057 0.00460 -0.00454 -0.00296 0.00176 42 16 O 1S -0.03825 0.04948 0.10103 -0.46683 -0.17060 43 1PX 0.03849 0.07467 -0.06046 0.15656 0.00898 44 1PY 0.04800 0.00620 -0.09042 0.24142 0.09265 45 1PZ -0.03250 -0.03577 0.01851 0.06530 0.03344 46 17 O 1S -0.07644 0.00480 0.03292 -0.46372 -0.18800 47 1PX -0.00414 0.01110 0.01148 -0.22391 -0.10928 48 1PY 0.00240 -0.01337 0.00990 -0.00800 -0.01128 49 1PZ 0.01257 -0.01124 0.02395 -0.05705 -0.02904 50 18 C 1S 0.11434 -0.15251 -0.23521 -0.09444 0.19071 51 1PX -0.19110 -0.21738 -0.07346 -0.05183 0.08653 52 1PY 0.01448 0.05181 -0.27497 -0.00479 -0.16359 53 1PZ -0.09948 -0.09085 -0.11062 -0.01136 -0.00706 54 19 C 1S -0.13669 -0.13257 -0.22261 -0.01153 -0.20529 55 1PX 0.08547 -0.19023 0.12506 0.08291 -0.15203 56 1PY -0.14358 0.18824 0.25553 0.04215 -0.01518 57 1PZ 0.03766 -0.06498 0.12045 0.01197 -0.10745 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.02102 0.01758 0.19870 -0.00591 -0.02200 2 1PX -0.04026 0.23077 0.13741 0.13700 0.08572 3 1PY -0.28381 -0.08693 0.15123 0.12922 0.05500 4 1PZ -0.06888 0.11490 0.11220 -0.24813 -0.05033 5 2 C 1S -0.01958 0.09427 -0.12934 -0.10209 0.04282 6 1PX 0.13305 0.20467 0.04228 0.13315 -0.05148 7 1PY 0.20434 -0.23606 0.06833 0.13851 0.00172 8 1PZ 0.13774 -0.01721 0.23060 -0.21464 0.02404 9 3 C 1S -0.03603 0.01093 -0.17094 -0.06873 -0.00833 10 1PX -0.21680 0.13294 -0.10666 0.15191 0.15640 11 1PY 0.05261 0.25666 0.10046 -0.18456 0.02354 12 1PZ -0.29299 0.01512 -0.11507 -0.09951 0.09054 13 4 H 1S -0.25733 0.07064 -0.19347 -0.01356 0.12127 14 5 C 1S -0.05228 -0.06462 0.17646 0.04288 -0.02842 15 1PX -0.12412 -0.04545 -0.05919 0.27179 0.00263 16 1PY 0.30014 -0.15686 -0.19119 -0.01473 -0.09598 17 1PZ -0.18092 -0.22291 -0.01415 0.05141 -0.02320 18 6 H 1S -0.25814 -0.00505 0.17973 0.10785 0.03725 19 7 H 1S -0.18363 0.15493 -0.20176 -0.06602 0.01288 20 8 H 1S -0.18853 0.03491 0.24720 0.05812 0.03000 21 9 C 1S 0.09136 -0.04694 0.03383 0.00579 0.00102 22 1PX -0.17093 -0.19043 -0.18138 0.03862 -0.00434 23 1PY 0.19107 -0.22797 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1PX -0.04842 -0.04888 0.10780 -0.35965 0.10658 44 1PY 0.00070 -0.11722 0.04662 -0.12871 0.44947 45 1PZ 0.12385 0.10716 -0.06733 0.28536 0.21373 46 17 O 1S 0.05702 -0.07681 0.07428 -0.02910 0.33213 47 1PX 0.03922 -0.09272 0.09429 -0.14357 0.45358 48 1PY -0.01048 -0.00732 -0.00012 0.10515 -0.06849 49 1PZ 0.05968 0.04836 0.02196 0.25006 0.28068 50 18 C 1S -0.10338 -0.06994 0.18691 0.05001 -0.00996 51 1PX 0.12875 -0.01811 -0.19212 0.06229 0.10219 52 1PY 0.02651 0.31614 0.04844 0.01713 -0.00395 53 1PZ 0.08539 0.01137 -0.01151 -0.18025 0.00386 54 19 C 1S -0.09973 0.02636 -0.20384 -0.05283 0.00964 55 1PX 0.05171 -0.22609 0.00360 0.13466 0.01236 56 1PY -0.13609 -0.09882 -0.15466 -0.00290 0.00259 57 1PZ 0.01240 -0.17701 0.01703 -0.14163 -0.10041 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 1 1 C 1S 0.03437 -0.06153 0.02828 -0.07225 -0.08707 2 1PX -0.07732 0.21603 0.10960 -0.07340 0.03746 3 1PY 0.09732 0.37079 -0.15716 0.03651 -0.28052 4 1PZ -0.03844 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0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 C 0.000000 19 C 3.900564 Mulliken charges: 1 1 C -0.349655 2 C 0.122842 3 C 0.003123 4 H 0.146563 5 C -0.353769 6 H 0.172581 7 H 0.145135 8 H 0.171405 9 C -0.400772 10 H 0.161898 11 H 0.161324 12 C -0.327602 13 H 0.158193 14 H 0.160331 15 S 1.189854 16 O -0.624147 17 O -0.628679 18 C -0.008061 19 C 0.099436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178251 2 C 0.267977 3 C 0.149686 5 C -0.181188 9 C -0.077550 12 C -0.009078 15 S 1.189854 16 O -0.624147 17 O -0.628679 18 C -0.008061 19 C 0.099436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4724 Y= 0.3398 Z= 0.0819 Tot= 2.4969 N-N= 3.477628920998D+02 E-N=-6.237534297238D+02 KE=-3.449012969911D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170736 -0.928016 2 O -1.109363 -1.039641 3 O -1.070093 -0.910584 4 O -1.018430 -1.022804 5 O -0.994987 -1.003382 6 O -0.902397 -0.909156 7 O -0.850852 -0.862411 8 O -0.774918 -0.775788 9 O -0.749835 -0.639441 10 O -0.719562 -0.713604 11 O -0.636351 -0.628317 12 O -0.612123 -0.580063 13 O -0.603502 -0.608303 14 O -0.586160 -0.493944 15 O -0.547640 -0.401854 16 O -0.543861 -0.468375 17 O -0.528225 -0.520667 18 O -0.521179 -0.435109 19 O -0.514935 -0.520548 20 O -0.494118 -0.478171 21 O -0.473590 -0.384973 22 O -0.457187 -0.441297 23 O -0.444285 -0.383640 24 O -0.437597 -0.394324 25 O -0.426626 -0.333386 26 O -0.405889 -0.387269 27 O -0.375552 -0.363664 28 O -0.350534 -0.278895 29 O -0.314146 -0.337440 30 V -0.032860 -0.297193 31 V -0.015023 -0.161484 32 V 0.014976 -0.156365 33 V 0.024361 -0.268669 34 V 0.047546 -0.207680 35 V 0.079103 -0.202469 36 V 0.097068 -0.079992 37 V 0.130783 -0.220405 38 V 0.134653 -0.223531 39 V 0.148246 -0.239207 40 V 0.163240 -0.183419 41 V 0.169337 -0.213329 42 V 0.184622 -0.243097 43 V 0.193211 -0.210254 44 V 0.202725 -0.185520 45 V 0.207500 -0.241328 46 V 0.209044 -0.240917 47 V 0.211134 -0.227793 48 V 0.215971 -0.239428 49 V 0.219401 -0.240664 50 V 0.221916 -0.234885 51 V 0.226231 -0.247094 52 V 0.233680 -0.249048 53 V 0.269968 -0.070477 54 V 0.280099 -0.125985 55 V 0.285784 -0.105895 56 V 0.291393 -0.109245 57 V 0.322458 -0.042689 Total kinetic energy from orbitals=-3.449012969911D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|SJH115|26-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.8155173016 ,-0.6923199972,-0.0387014193|C,-1.7103146835,-3.0402372334,-1.16915978 97|C,-0.4651188154,-1.9038360028,0.5409842488|H,0.2607724183,-1.937010 6906,1.3560733128|C,-0.9207018989,-3.1126292423,-0.0293112504|H,-0.538 8134349,-4.0630981857,0.329780032|H,-1.9172198572,-3.9269163651,-1.771 2013454|H,-0.3933762609,0.2377525105,0.3467798455|C,-2.6764929457,0.60 62575197,-0.98900675|H,-3.5911705652,0.731907139,-1.547993886|H,-2.310 9095249,1.5304461966,-0.5681976798|C,-3.7438146356,-1.9664580681,-2.03 89155802|H,-4.1046267911,-2.8968554711,-2.454092482|H,-4.4219192515,-1 .1399751269,-2.2002787222|S,0.3923185759,-1.1175863543,-1.9553722996|O ,-0.3601308131,-2.3142350113,-2.3641533358|O,1.7502485003,-1.023461879 9,-1.5181670559|C,-2.578067314,-1.8508744668,-1.3885915921|C,-2.063963 2909,-0.57520225,-0.8207812507||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0064406|RMSD=2.746e-009|RMSF=3.962e-006|Dipole=-0.9717688,0.1417151, 0.0252625|PG=C01 [X(C8H8O2S1)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 13:06:58 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoTSFinal.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8155173016,-0.6923199972,-0.0387014193 C,0,-1.7103146835,-3.0402372334,-1.1691597897 C,0,-0.4651188154,-1.9038360028,0.5409842488 H,0,0.2607724183,-1.9370106906,1.3560733128 C,0,-0.9207018989,-3.1126292423,-0.0293112504 H,0,-0.5388134349,-4.0630981857,0.329780032 H,0,-1.9172198572,-3.9269163651,-1.7712013454 H,0,-0.3933762609,0.2377525105,0.3467798455 C,0,-2.6764929457,0.6062575197,-0.98900675 H,0,-3.5911705652,0.731907139,-1.547993886 H,0,-2.3109095249,1.5304461966,-0.5681976798 C,0,-3.7438146356,-1.9664580681,-2.0389155802 H,0,-4.1046267911,-2.8968554711,-2.454092482 H,0,-4.4219192515,-1.1399751269,-2.2002787222 S,0,0.3923185759,-1.1175863543,-1.9553722996 O,0,-0.3601308131,-2.3142350113,-2.3641533358 O,0,1.7502485003,-1.0234618799,-1.5181670559 C,0,-2.578067314,-1.8508744668,-1.3885915921 C,0,-2.0639632909,-0.57520225,-0.8207812507 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0917 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4778 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3885 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.9437 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.4885 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.092 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4121 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0793 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0793 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.3399 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4715 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.488 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 119.9025 calculate D2E/DX2 analytically ! ! A2 A(3,1,19) 120.2286 calculate D2E/DX2 analytically ! ! A3 A(8,1,19) 116.4877 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 121.2127 calculate D2E/DX2 analytically ! ! A5 A(5,2,16) 97.4201 calculate D2E/DX2 analytically ! ! A6 A(5,2,18) 119.616 calculate D2E/DX2 analytically ! ! A7 A(7,2,16) 95.5082 calculate D2E/DX2 analytically ! ! A8 A(7,2,18) 117.2096 calculate D2E/DX2 analytically ! ! A9 A(16,2,18) 90.9095 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 120.4027 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 119.8061 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 119.3359 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 118.0591 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 121.1518 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 120.1636 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 112.9114 calculate D2E/DX2 analytically ! ! A17 A(10,9,19) 123.6747 calculate D2E/DX2 analytically ! ! A18 A(11,9,19) 123.4101 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 113.0373 calculate D2E/DX2 analytically ! ! A20 A(13,12,18) 123.4457 calculate D2E/DX2 analytically ! ! A21 A(14,12,18) 123.5169 calculate D2E/DX2 analytically ! ! A22 A(16,15,17) 128.6225 calculate D2E/DX2 analytically ! ! A23 A(2,16,15) 119.2199 calculate D2E/DX2 analytically ! ! A24 A(2,18,12) 120.6521 calculate D2E/DX2 analytically ! ! A25 A(2,18,19) 115.2993 calculate D2E/DX2 analytically ! ! A26 A(12,18,19) 124.0406 calculate D2E/DX2 analytically ! ! A27 A(1,19,9) 121.4617 calculate D2E/DX2 analytically ! ! A28 A(1,19,18) 115.2065 calculate D2E/DX2 analytically ! ! A29 A(9,19,18) 123.3312 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -2.3862 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -174.5932 calculate D2E/DX2 analytically ! ! D3 D(19,1,3,4) -160.9083 calculate D2E/DX2 analytically ! ! D4 D(19,1,3,5) 26.8848 calculate D2E/DX2 analytically ! ! D5 D(3,1,19,9) 156.0713 calculate D2E/DX2 analytically ! ! D6 D(3,1,19,18) -23.644 calculate D2E/DX2 analytically ! ! D7 D(8,1,19,9) -3.1582 calculate D2E/DX2 analytically ! ! D8 D(8,1,19,18) 177.1265 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,3) 167.0481 calculate D2E/DX2 analytically ! ! D10 D(7,2,5,6) -3.8979 calculate D2E/DX2 analytically ! ! D11 D(16,2,5,3) 65.973 calculate D2E/DX2 analytically ! ! D12 D(16,2,5,6) -104.973 calculate D2E/DX2 analytically ! ! D13 D(18,2,5,3) -29.3312 calculate D2E/DX2 analytically ! ! D14 D(18,2,5,6) 159.7228 calculate D2E/DX2 analytically ! ! D15 D(5,2,16,15) -51.4375 calculate D2E/DX2 analytically ! ! D16 D(7,2,16,15) -173.9563 calculate D2E/DX2 analytically ! ! D17 D(18,2,16,15) 68.5948 calculate D2E/DX2 analytically ! ! D18 D(5,2,18,12) -148.3663 calculate D2E/DX2 analytically ! ! D19 D(5,2,18,19) 30.6416 calculate D2E/DX2 analytically ! ! D20 D(7,2,18,12) 15.8989 calculate D2E/DX2 analytically ! ! D21 D(7,2,18,19) -165.0932 calculate D2E/DX2 analytically ! ! D22 D(16,2,18,12) 112.5664 calculate D2E/DX2 analytically ! ! D23 D(16,2,18,19) -68.4257 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 0.2314 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 171.2703 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) -172.0589 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -1.02 calculate D2E/DX2 analytically ! ! D28 D(10,9,19,1) -179.6629 calculate D2E/DX2 analytically ! ! D29 D(10,9,19,18) 0.0288 calculate D2E/DX2 analytically ! ! D30 D(11,9,19,1) -0.424 calculate D2E/DX2 analytically ! ! D31 D(11,9,19,18) 179.2677 calculate D2E/DX2 analytically ! ! D32 D(13,12,18,2) -1.5557 calculate D2E/DX2 analytically ! ! D33 D(13,12,18,19) 179.5268 calculate D2E/DX2 analytically ! ! D34 D(14,12,18,2) 178.2662 calculate D2E/DX2 analytically ! ! D35 D(14,12,18,19) -0.6514 calculate D2E/DX2 analytically ! ! D36 D(17,15,16,2) 106.3242 calculate D2E/DX2 analytically ! ! D37 D(2,18,19,1) -4.1948 calculate D2E/DX2 analytically ! ! D38 D(2,18,19,9) 176.0958 calculate D2E/DX2 analytically ! ! D39 D(12,18,19,1) 174.7752 calculate D2E/DX2 analytically ! ! D40 D(12,18,19,9) -4.9342 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815517 -0.692320 -0.038701 2 6 0 -1.710315 -3.040237 -1.169160 3 6 0 -0.465119 -1.903836 0.540984 4 1 0 0.260772 -1.937011 1.356073 5 6 0 -0.920702 -3.112629 -0.029311 6 1 0 -0.538813 -4.063098 0.329780 7 1 0 -1.917220 -3.926916 -1.771201 8 1 0 -0.393376 0.237753 0.346780 9 6 0 -2.676493 0.606258 -0.989007 10 1 0 -3.591171 0.731907 -1.547994 11 1 0 -2.310910 1.530446 -0.568198 12 6 0 -3.743815 -1.966458 -2.038916 13 1 0 -4.104627 -2.896855 -2.454092 14 1 0 -4.421919 -1.139975 -2.200279 15 16 0 0.392319 -1.117586 -1.955372 16 8 0 -0.360131 -2.314235 -2.364153 17 8 0 1.750249 -1.023462 -1.518167 18 6 0 -2.578067 -1.850874 -1.388592 19 6 0 -2.063963 -0.575202 -0.820781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755234 0.000000 3 C 1.388015 2.401357 0.000000 4 H 2.157093 3.388081 1.091966 0.000000 5 C 2.422612 1.388519 1.412081 2.167314 0.000000 6 H 3.402130 2.159972 2.170818 2.492562 1.085438 7 H 3.831177 1.091542 3.398184 4.299212 2.165708 8 H 1.091711 3.844167 2.151572 2.485192 3.412415 9 C 2.460206 3.776623 3.678535 4.538187 4.223025 10 H 3.465637 4.232045 4.591641 5.513093 4.921205 11 H 2.730797 4.648980 4.053581 4.726481 4.876600 12 C 3.768184 2.458577 4.172487 5.250098 3.649957 13 H 4.638139 2.721092 4.816907 5.873276 4.007930 14 H 4.228350 3.467997 4.873836 5.933844 4.567602 15 S 2.305070 2.955636 2.754121 3.413859 3.068213 16 O 2.871535 1.943730 2.935860 3.790502 2.530447 17 O 2.980206 4.020533 3.150082 3.363684 3.703416 18 C 2.504203 1.488532 2.861926 3.949635 2.487273 19 C 1.477830 2.514524 2.485151 3.463757 2.893442 6 7 8 9 10 6 H 0.000000 7 H 2.516480 0.000000 8 H 4.303343 4.914510 0.000000 9 C 5.302052 4.662402 2.670720 0.000000 10 H 5.986234 4.955459 3.749699 1.079301 0.000000 11 H 5.935859 5.602233 2.487001 1.079285 1.799092 12 C 4.503182 2.692864 4.666425 2.976634 2.746904 13 H 4.671733 2.512392 5.607498 4.056827 3.775258 14 H 5.479449 3.771560 4.961330 2.750095 2.149317 15 S 3.842521 3.641459 2.784630 3.650083 4.410756 16 O 3.216788 2.318806 3.723292 3.973140 4.514944 17 O 4.230142 4.684485 3.108668 4.746792 5.622541 18 C 3.464865 2.212026 3.485219 2.491356 2.778947 19 C 3.976844 3.486950 2.194301 1.341395 2.137694 11 12 13 14 15 11 H 0.000000 12 C 4.055190 0.000000 13 H 5.135662 1.080831 0.000000 14 H 3.775076 1.081174 1.803254 0.000000 15 S 4.030356 4.223169 4.861794 4.820515 0.000000 16 O 4.670393 3.417023 3.790618 4.231296 1.471479 17 O 4.890592 5.598674 6.218129 6.210838 1.429679 18 C 3.489663 1.339869 2.135358 2.136353 3.111614 19 C 2.135073 2.498268 3.496010 2.789613 2.759492 16 17 18 19 16 O 0.000000 17 O 2.614477 0.000000 18 C 2.466914 4.408596 0.000000 19 C 2.882582 3.903267 1.487969 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.205083 0.821844 1.131511 2 6 0 -0.679726 -1.554046 0.052821 3 6 0 0.571783 -0.375774 1.729697 4 1 0 1.305769 -0.387724 2.538098 5 6 0 0.121455 -1.598711 1.186001 6 1 0 0.515201 -2.539098 1.558578 7 1 0 -0.884560 -2.453355 -0.530917 8 1 0 0.622660 1.762445 1.495835 9 6 0 -1.676413 2.086602 0.176012 10 1 0 -2.597518 2.194053 -0.376174 11 1 0 -1.314995 3.021476 0.576318 12 6 0 -2.730961 -0.514066 -0.816360 13 1 0 -3.087498 -1.455003 -1.210969 14 1 0 -3.417891 0.303404 -0.986088 15 16 0 1.398097 0.372095 -0.788850 16 8 0 0.652378 -0.838324 -1.168376 17 8 0 2.759293 0.485996 -0.366768 18 6 0 -1.560066 -0.376481 -0.179711 19 6 0 -1.051838 0.913784 0.359708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589300 0.9421946 0.8589736 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.387549824103 1.553060086728 2.138246063594 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.284496686428 -2.936722206751 0.099817879604 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.080513955601 -0.710110733001 3.268653379918 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 2.467545010455 -0.732692893006 4.796309339009 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 0.229517026730 -3.021125791939 2.241217690864 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.973589019248 -4.798199439239 2.945285182751 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.671576059074 -4.636169310099 -1.003288251892 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.176656696584 3.330539097317 2.826718482626 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.167960659890 3.943106045928 0.332615107211 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -4.908596760893 4.146158766716 -0.710865531589 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -2.484980499762 5.709761243667 1.089083632760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -5.160768437663 -0.971444316798 -1.542696894884 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -5.834526305333 -2.749556856353 -2.288399217132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -6.458878404978 0.573350076732 -1.863436907833 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 33 - 41 2.642020866297 0.703157676141 -1.490711122889 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 42 - 45 1.232816670136 -1.584202483143 -2.207910755513 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 46 - 49 5.214308693615 0.918399928229 -0.693091735694 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 50 - 53 -2.948096742944 -0.711446122220 -0.339604713557 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 54 - 57 -1.987686524011 1.726800860604 0.679750015114 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7628920998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoTSFinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = 0.644062040220E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.14400 -0.26343 -0.17427 0.14106 -0.34808 2 1PX 0.01457 0.06248 0.03114 0.09307 0.05649 3 1PY -0.04761 0.08562 0.03551 -0.13503 -0.03349 4 1PZ -0.03496 0.02214 -0.00340 0.08530 0.01380 5 2 C 1S 0.08923 -0.31018 -0.14160 0.10933 0.37109 6 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05112 7 1PY 0.03927 -0.09045 -0.02805 -0.04170 0.01022 8 1PZ 0.01722 -0.04571 -0.04842 0.11696 -0.00383 9 3 C 1S 0.13045 -0.26548 -0.16750 0.38708 -0.13407 10 1PX -0.01133 0.06620 0.03452 -0.02424 0.00241 11 1PY 0.01379 0.00093 -0.01110 -0.04453 -0.13035 12 1PZ -0.05633 0.08341 0.03588 -0.05445 0.00742 13 4 H 1S 0.03843 -0.07348 -0.05426 0.14773 -0.05682 14 5 C 1S 0.10121 -0.27313 -0.14405 0.35311 0.16291 15 1PX 0.00171 0.03621 0.02181 0.02675 -0.07560 16 1PY 0.04798 -0.09256 -0.04756 0.08848 -0.04915 17 1PZ -0.02355 0.05759 0.00839 0.00738 -0.09755 18 6 H 1S 0.02615 -0.07595 -0.04270 0.13014 0.06585 19 7 H 1S 0.02157 -0.09745 -0.04474 0.02226 0.17205 20 8 H 1S 0.04677 -0.07390 -0.06399 0.03667 -0.16197 21 9 C 1S 0.02723 -0.13589 -0.11833 -0.31359 -0.33670 22 1PX 0.01405 -0.03615 -0.02340 -0.02108 -0.08534 23 1PY -0.01845 0.07561 0.05402 0.10386 0.07289 24 1PZ 0.00298 -0.00849 -0.00912 0.00720 -0.03918 25 10 H 1S 0.00720 -0.04804 -0.04421 -0.14006 -0.10424 26 11 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 27 12 C 1S 0.01831 -0.14983 -0.12291 -0.34719 0.30610 28 1PX 0.01550 -0.07822 -0.04869 -0.08865 0.09073 29 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 30 1PZ 0.00750 -0.04282 -0.03231 -0.05184 0.03912 31 13 H 1S 0.00530 -0.04992 -0.04146 -0.11961 0.14042 32 14 H 1S 0.00557 -0.05134 -0.04642 -0.15121 0.08968 33 15 S 1S 0.60944 0.10616 0.10002 -0.04457 -0.02019 34 1PX 0.12714 0.26910 -0.26943 -0.00180 0.05261 35 1PY -0.16402 0.07765 -0.24154 0.01685 -0.02019 36 1PZ 0.06213 0.02622 -0.14686 0.04499 -0.02512 37 1D 0 -0.04557 -0.01299 -0.01206 0.00824 -0.00665 38 1D+1 0.04297 0.02580 -0.00204 -0.00744 0.00661 39 1D-1 0.02214 -0.00053 0.02334 -0.00652 -0.00421 40 1D+2 0.03782 0.04198 -0.05624 -0.00152 0.00712 41 1D-2 0.05140 -0.00480 0.04215 -0.00734 0.00320 42 16 O 1S 0.38060 -0.21640 0.61725 -0.07581 0.03556 43 1PX 0.12134 0.03937 0.10599 -0.01915 -0.03749 44 1PY 0.16577 -0.03562 0.17020 -0.03687 -0.03339 45 1PZ 0.08657 -0.05817 0.03301 0.02402 0.02381 46 17 O 1S 0.46271 0.40689 -0.38586 -0.02776 0.07627 47 1PX -0.25083 -0.14055 0.09902 0.01003 -0.00909 48 1PY -0.04844 -0.00705 -0.02097 0.00249 -0.00684 49 1PZ -0.07110 -0.05441 0.01866 0.01521 -0.01369 50 18 C 1S 0.07715 -0.33119 -0.20278 -0.31859 0.28880 51 1PX 0.03658 -0.05968 0.00519 0.13757 -0.07031 52 1PY 0.00483 -0.00399 -0.01202 -0.08999 -0.19271 53 1PZ 0.01453 -0.03319 -0.02214 0.06771 -0.07196 54 19 C 1S 0.09588 -0.31217 -0.20571 -0.29258 -0.33514 55 1PX 0.03571 -0.02284 0.00693 0.14014 -0.05901 56 1PY -0.02632 0.06633 0.01799 -0.06308 -0.17929 57 1PZ 0.00354 -0.00080 -0.00965 0.08624 -0.06567 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 1 1 C 1S 0.27440 -0.24972 0.27638 0.03122 -0.13712 2 1PX 0.11085 0.08293 0.11752 0.00702 0.19288 3 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-0.14366 23 1PY 0.02426 0.04530 0.17896 0.01050 0.16594 24 1PZ -0.00798 -0.03196 0.03871 0.00529 -0.06510 25 10 H 1S -0.12579 0.20263 0.08858 -0.02817 0.20767 26 11 H 1S -0.14102 0.15069 0.19036 -0.00358 0.15955 27 12 C 1S 0.36804 0.26026 0.17630 0.10775 -0.22133 28 1PX 0.01917 -0.08249 -0.11022 -0.07723 0.20031 29 1PY 0.00186 0.03998 -0.12431 -0.01260 -0.03573 30 1PZ 0.01034 -0.03101 -0.08884 -0.03641 0.08845 31 13 H 1S 0.16220 0.12232 0.18649 0.08051 -0.14874 32 14 H 1S 0.15700 0.17643 0.08391 0.07623 -0.19596 33 15 S 1S 0.03620 -0.02963 -0.05044 0.48304 0.18343 34 1PX -0.03571 0.03715 0.00154 -0.07595 -0.00604 35 1PY 0.00526 -0.05083 0.02051 0.04413 0.00633 36 1PZ 0.02393 -0.05017 0.04850 0.00854 -0.00184 37 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00293 38 1D+1 -0.00346 0.00692 -0.00344 -0.00859 0.00189 39 1D-1 0.00463 0.00405 -0.00196 0.00153 -0.00405 40 1D+2 -0.00693 -0.00902 -0.00031 -0.01230 0.00127 41 1D-2 -0.00057 0.00460 -0.00454 -0.00296 0.00176 42 16 O 1S -0.03825 0.04948 0.10103 -0.46683 -0.17060 43 1PX 0.03849 0.07467 -0.06046 0.15656 0.00898 44 1PY 0.04800 0.00620 -0.09042 0.24142 0.09265 45 1PZ -0.03250 -0.03577 0.01851 0.06530 0.03344 46 17 O 1S -0.07644 0.00480 0.03292 -0.46372 -0.18800 47 1PX -0.00414 0.01110 0.01148 -0.22391 -0.10928 48 1PY 0.00240 -0.01337 0.00990 -0.00800 -0.01128 49 1PZ 0.01257 -0.01124 0.02395 -0.05705 -0.02904 50 18 C 1S 0.11434 -0.15251 -0.23521 -0.09444 0.19071 51 1PX -0.19110 -0.21738 -0.07346 -0.05183 0.08653 52 1PY 0.01448 0.05181 -0.27497 -0.00479 -0.16359 53 1PZ -0.09948 -0.09085 -0.11062 -0.01136 -0.00706 54 19 C 1S -0.13669 -0.13257 -0.22261 -0.01153 -0.20529 55 1PX 0.08547 -0.19023 0.12506 0.08291 -0.15203 56 1PY -0.14358 0.18824 0.25553 0.04215 -0.01518 57 1PZ 0.03766 -0.06498 0.12045 0.01197 -0.10745 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.02102 0.01758 0.19870 -0.00591 -0.02200 2 1PX -0.04026 0.23077 0.13741 0.13700 0.08572 3 1PY -0.28381 -0.08693 0.15123 0.12922 0.05500 4 1PZ -0.06888 0.11490 0.11220 -0.24813 -0.05033 5 2 C 1S -0.01958 0.09427 -0.12934 -0.10209 0.04282 6 1PX 0.13305 0.20467 0.04228 0.13315 -0.05148 7 1PY 0.20434 -0.23606 0.06833 0.13851 0.00172 8 1PZ 0.13774 -0.01721 0.23060 -0.21464 0.02404 9 3 C 1S -0.03603 0.01093 -0.17094 -0.06873 -0.00833 10 1PX -0.21680 0.13294 -0.10666 0.15191 0.15640 11 1PY 0.05261 0.25666 0.10046 -0.18456 0.02354 12 1PZ -0.29299 0.01512 -0.11507 -0.09951 0.09054 13 4 H 1S -0.25733 0.07064 -0.19347 -0.01356 0.12127 14 5 C 1S -0.05228 -0.06462 0.17646 0.04288 -0.02842 15 1PX -0.12412 -0.04545 -0.05919 0.27179 0.00263 16 1PY 0.30014 -0.15686 -0.19119 -0.01473 -0.09598 17 1PZ -0.18092 -0.22291 -0.01415 0.05141 -0.02320 18 6 H 1S -0.25814 -0.00505 0.17973 0.10785 0.03725 19 7 H 1S -0.18363 0.15493 -0.20176 -0.06602 0.01288 20 8 H 1S -0.18853 0.03491 0.24720 0.05812 0.03000 21 9 C 1S 0.09136 -0.04694 0.03383 0.00579 0.00102 22 1PX -0.17093 -0.19043 -0.18138 0.03862 -0.00434 23 1PY 0.19107 -0.22797 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1PX -0.04842 -0.04888 0.10780 -0.35965 0.10658 44 1PY 0.00070 -0.11722 0.04662 -0.12871 0.44947 45 1PZ 0.12385 0.10716 -0.06733 0.28536 0.21373 46 17 O 1S 0.05702 -0.07681 0.07428 -0.02910 0.33213 47 1PX 0.03922 -0.09272 0.09429 -0.14357 0.45358 48 1PY -0.01048 -0.00732 -0.00012 0.10515 -0.06849 49 1PZ 0.05968 0.04836 0.02196 0.25006 0.28068 50 18 C 1S -0.10338 -0.06994 0.18691 0.05001 -0.00996 51 1PX 0.12875 -0.01811 -0.19212 0.06229 0.10219 52 1PY 0.02651 0.31614 0.04844 0.01713 -0.00395 53 1PZ 0.08539 0.01137 -0.01151 -0.18025 0.00386 54 19 C 1S -0.09973 0.02636 -0.20384 -0.05283 0.00964 55 1PX 0.05171 -0.22609 0.00360 0.13466 0.01236 56 1PY -0.13609 -0.09882 -0.15466 -0.00290 0.00259 57 1PZ 0.01240 -0.17701 0.01703 -0.14163 -0.10041 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51493 -0.49412 1 1 C 1S 0.03437 -0.06153 0.02828 -0.07225 -0.08707 2 1PX -0.07732 0.21603 0.10960 -0.07340 0.03746 3 1PY 0.09732 0.37079 -0.15716 0.03651 -0.28052 4 1PZ -0.03844 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0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 C 0.000000 19 C 3.900564 Mulliken charges: 1 1 C -0.349655 2 C 0.122842 3 C 0.003123 4 H 0.146563 5 C -0.353769 6 H 0.172581 7 H 0.145135 8 H 0.171405 9 C -0.400772 10 H 0.161898 11 H 0.161324 12 C -0.327602 13 H 0.158193 14 H 0.160331 15 S 1.189854 16 O -0.624147 17 O -0.628679 18 C -0.008061 19 C 0.099436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178251 2 C 0.267977 3 C 0.149686 5 C -0.181188 9 C -0.077550 12 C -0.009078 15 S 1.189854 16 O -0.624147 17 O -0.628679 18 C -0.008061 19 C 0.099436 APT charges: 1 1 C -0.612338 2 C 0.339026 3 C 0.309467 4 H 0.163261 5 C -0.744475 6 H 0.217043 7 H 0.145210 8 H 0.185960 9 C -0.519296 10 H 0.170385 11 H 0.218237 12 C -0.397959 13 H 0.215834 14 H 0.166716 15 S 1.275769 16 O -0.566518 17 O -0.762012 18 C -0.023497 19 C 0.219159 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.426378 2 C 0.484236 3 C 0.472729 5 C -0.527432 9 C -0.130675 12 C -0.015410 15 S 1.275769 16 O -0.566518 17 O -0.762012 18 C -0.023497 19 C 0.219159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4724 Y= 0.3398 Z= 0.0819 Tot= 2.4969 N-N= 3.477628920998D+02 E-N=-6.237534297263D+02 KE=-3.449012969973D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170736 -0.928016 2 O -1.109363 -1.039641 3 O -1.070093 -0.910584 4 O -1.018430 -1.022804 5 O -0.994987 -1.003382 6 O -0.902397 -0.909156 7 O -0.850852 -0.862411 8 O -0.774918 -0.775788 9 O -0.749835 -0.639441 10 O -0.719562 -0.713604 11 O -0.636351 -0.628317 12 O -0.612123 -0.580063 13 O -0.603502 -0.608303 14 O -0.586160 -0.493944 15 O -0.547640 -0.401854 16 O -0.543861 -0.468375 17 O -0.528225 -0.520667 18 O -0.521179 -0.435109 19 O -0.514935 -0.520548 20 O -0.494118 -0.478171 21 O -0.473590 -0.384973 22 O -0.457187 -0.441297 23 O -0.444285 -0.383640 24 O -0.437597 -0.394324 25 O -0.426626 -0.333386 26 O -0.405889 -0.387269 27 O -0.375552 -0.363664 28 O -0.350534 -0.278895 29 O -0.314146 -0.337440 30 V -0.032860 -0.297193 31 V -0.015023 -0.161484 32 V 0.014976 -0.156365 33 V 0.024361 -0.268669 34 V 0.047546 -0.207680 35 V 0.079103 -0.202469 36 V 0.097068 -0.079992 37 V 0.130783 -0.220405 38 V 0.134653 -0.223531 39 V 0.148246 -0.239207 40 V 0.163240 -0.183419 41 V 0.169337 -0.213329 42 V 0.184622 -0.243097 43 V 0.193211 -0.210254 44 V 0.202725 -0.185520 45 V 0.207500 -0.241328 46 V 0.209044 -0.240917 47 V 0.211134 -0.227793 48 V 0.215971 -0.239428 49 V 0.219401 -0.240664 50 V 0.221916 -0.234885 51 V 0.226231 -0.247094 52 V 0.233680 -0.249048 53 V 0.269968 -0.070477 54 V 0.280099 -0.125985 55 V 0.285784 -0.105895 56 V 0.291393 -0.109245 57 V 0.322458 -0.042689 Total kinetic energy from orbitals=-3.449012969973D+01 Exact polarizability: 120.745 11.407 119.325 18.432 3.484 76.841 Approx polarizability: 95.254 15.569 98.086 20.923 3.371 65.968 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.4674 -1.3182 -0.9401 -0.2172 0.2957 0.4692 Low frequencies --- 1.3276 57.3967 91.8914 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2439184 41.3832348 34.4244355 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.4674 57.3967 91.8914 Red. masses -- 9.1982 3.7856 7.4140 Frc consts -- 1.1144 0.0073 0.0369 IR Inten -- 35.5244 0.1064 6.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 2 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 3 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 4 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 5 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 6 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 7 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 8 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 9 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 10 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 11 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 12 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 13 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 14 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 15 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 16 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 17 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 18 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 19 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 4 5 6 A A A Frequencies -- 145.7893 175.8324 222.9966 Red. masses -- 6.3133 10.7377 5.6726 Frc consts -- 0.0791 0.1956 0.1662 IR Inten -- 4.2275 6.3241 16.4909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.14 -0.11 -0.02 0.10 -0.19 0.08 0.29 2 6 0.06 -0.04 0.10 0.00 0.01 -0.04 0.20 0.11 -0.16 3 6 0.07 -0.01 0.09 -0.20 -0.02 0.14 -0.10 0.05 0.13 4 1 0.08 0.00 0.08 -0.33 -0.04 0.25 -0.19 0.02 0.21 5 6 0.13 -0.02 0.05 -0.14 -0.01 0.06 0.12 0.06 -0.10 6 1 0.19 -0.01 0.01 -0.19 -0.02 0.09 0.21 0.07 -0.20 7 1 0.06 -0.05 0.13 0.10 0.03 -0.11 0.21 0.13 -0.20 8 1 -0.07 -0.01 0.19 -0.16 -0.02 0.15 -0.23 0.07 0.35 9 6 0.15 -0.01 -0.17 -0.10 -0.05 -0.01 -0.05 0.07 0.00 10 1 0.23 -0.01 -0.30 -0.08 -0.08 -0.06 0.06 0.05 -0.19 11 1 0.16 0.01 -0.23 -0.16 -0.04 0.02 -0.18 0.07 0.11 12 6 0.19 -0.03 -0.18 -0.05 -0.07 -0.01 0.06 0.01 0.06 13 1 0.26 -0.03 -0.25 0.00 -0.08 -0.02 0.14 0.01 -0.01 14 1 0.24 -0.02 -0.33 -0.09 -0.10 0.01 -0.06 -0.06 0.22 15 16 -0.14 0.10 0.02 0.13 0.07 0.12 -0.04 -0.11 -0.05 16 8 -0.23 0.17 -0.06 -0.03 0.16 0.14 0.06 -0.16 -0.08 17 8 -0.09 -0.22 -0.04 0.34 -0.12 -0.55 -0.06 -0.06 -0.05 18 6 0.06 -0.04 0.05 -0.04 -0.02 -0.03 0.10 0.08 -0.03 19 6 0.04 -0.03 0.05 -0.06 -0.03 0.00 -0.04 0.09 0.09 7 8 9 A A A Frequencies -- 261.7417 307.3476 329.2964 Red. masses -- 4.4656 12.7320 2.6948 Frc consts -- 0.1803 0.7086 0.1722 IR Inten -- 0.1909 57.4683 7.5268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 2 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 3 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 4 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 5 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 6 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 7 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 8 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 9 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 10 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 11 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 12 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 13 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.37 0.03 14 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 15 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 16 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 17 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 18 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 19 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 10 11 12 A A A Frequencies -- 340.1245 402.0463 429.1176 Red. masses -- 11.7604 2.5724 3.0365 Frc consts -- 0.8016 0.2450 0.3294 IR Inten -- 81.9738 0.1835 7.8619 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.06 -0.14 -0.05 0.00 -0.05 -0.07 0.01 0.09 2 6 -0.01 -0.08 0.03 0.03 -0.05 0.02 -0.04 -0.05 0.03 3 6 -0.03 0.09 0.01 -0.08 0.08 0.10 0.05 -0.01 -0.06 4 1 -0.17 0.11 0.13 -0.25 0.17 0.25 0.12 -0.02 -0.12 5 6 0.02 0.07 -0.01 0.14 0.06 -0.03 0.03 -0.03 -0.03 6 1 0.04 0.10 0.07 0.36 0.11 -0.13 0.05 -0.01 -0.02 7 1 -0.02 -0.11 0.10 0.10 -0.09 0.06 -0.13 -0.10 0.13 8 1 0.12 0.09 -0.16 -0.14 0.05 -0.08 -0.16 0.01 0.21 9 6 -0.03 -0.03 0.06 0.12 -0.01 0.08 -0.02 0.01 0.06 10 1 -0.09 -0.06 0.15 0.08 0.24 0.20 0.12 0.07 -0.17 11 1 -0.13 -0.04 0.19 0.35 -0.13 0.16 -0.27 -0.08 0.50 12 6 0.02 0.05 0.10 -0.10 0.09 -0.04 0.00 -0.02 0.05 13 1 -0.19 0.04 0.33 -0.32 0.19 -0.06 -0.22 -0.11 0.46 14 1 0.12 0.13 0.08 0.10 0.27 -0.02 0.09 0.02 -0.13 15 16 -0.19 -0.09 0.37 0.01 0.01 -0.02 0.00 0.00 -0.01 16 8 0.13 0.00 -0.42 0.00 0.00 0.03 -0.10 0.03 0.15 17 8 -0.04 0.01 -0.14 0.00 0.00 0.00 -0.02 0.00 0.01 18 6 0.16 0.00 -0.14 -0.07 -0.12 -0.03 0.12 0.03 -0.20 19 6 0.15 0.03 -0.21 -0.03 -0.12 -0.08 0.11 0.04 -0.19 13 14 15 A A A Frequencies -- 454.9105 492.4383 550.1920 Red. masses -- 2.7985 3.6325 3.5547 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3070 3.6319 2.4755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 2 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 3 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 4 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 5 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 6 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 7 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 10 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 11 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 12 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 13 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 14 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 15 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 16 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 17 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 18 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 19 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 16 17 18 A A A Frequencies -- 599.2454 604.6239 721.5806 Red. masses -- 1.1494 1.4050 3.4745 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5002 4.0211 4.1183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 2 6 0.04 0.02 -0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 3 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 4 1 0.09 -0.02 -0.07 0.01 0.02 0.06 0.04 0.00 -0.10 5 6 -0.03 0.00 0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 6 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 7 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 8 1 -0.12 0.00 0.14 -0.08 -0.06 0.08 -0.23 0.03 0.33 9 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 10 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 11 1 0.30 0.08 -0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 12 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 13 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 14 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 19 6 0.02 0.00 -0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 19 20 21 A A A Frequencies -- 783.7351 824.2759 840.9452 Red. masses -- 1.3366 5.2220 3.0406 Frc consts -- 0.4837 2.0904 1.2669 IR Inten -- 115.6976 0.1223 1.2002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 2 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 3 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 4 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 5 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 6 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 7 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 8 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 9 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 10 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 11 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 12 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 13 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 14 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 15 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 17 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 18 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 19 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 22 23 24 A A A Frequencies -- 863.5659 920.2042 945.9392 Red. masses -- 2.6211 1.4090 1.5571 Frc consts -- 1.1516 0.7030 0.8209 IR Inten -- 4.6648 4.4342 7.6747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 2 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 3 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 4 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 5 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 6 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 7 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 8 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 9 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 10 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 11 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 12 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 13 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 14 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 15 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 16 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 17 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 18 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 19 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 950.0951 981.7997 988.0852 Red. masses -- 1.5577 1.6255 1.5651 Frc consts -- 0.8285 0.9232 0.9003 IR Inten -- 3.4860 13.3478 44.1835 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 2 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 3 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 4 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 5 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 6 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 7 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 8 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 9 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 10 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 11 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 12 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 13 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 14 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 15 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 16 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 17 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 18 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 19 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 28 29 30 A A A Frequencies -- 1026.0052 1039.1567 1137.3050 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1550 115.9390 13.2735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 2 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 4 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 6 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 7 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 8 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 9 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 10 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 11 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 12 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 13 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 14 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 19 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 31 32 33 A A A Frequencies -- 1146.7204 1160.5769 1182.5698 Red. masses -- 1.4846 11.1965 1.0784 Frc consts -- 1.1502 8.8854 0.8885 IR Inten -- 40.8489 200.9990 2.6798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 2 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 3 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 4 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 5 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 6 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 7 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 8 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 9 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 10 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 11 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 12 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 13 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 14 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 15 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 16 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 17 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 18 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 19 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 34 35 36 A A A Frequencies -- 1244.5161 1305.5609 1328.9158 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2954 IR Inten -- 0.3008 15.3323 17.5484 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.07 -0.01 0.05 -0.02 -0.04 0.00 2 6 0.01 0.03 0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 3 6 0.01 0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 4 1 0.01 0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 5 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 6 1 -0.02 0.01 -0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 7 1 -0.43 0.35 -0.32 0.11 -0.07 0.12 -0.10 0.11 -0.07 8 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 9 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 -0.03 0.00 10 1 0.00 -0.10 -0.02 0.00 0.34 0.06 0.02 0.50 0.10 11 1 -0.11 0.09 -0.05 -0.33 0.20 -0.17 -0.32 0.18 -0.17 12 6 0.00 0.04 0.01 0.00 0.01 0.00 0.02 0.01 0.02 13 1 0.14 -0.05 0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 14 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 19 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 37 38 39 A A A Frequencies -- 1344.2648 1371.2663 1435.2477 Red. masses -- 1.3859 2.4109 4.2103 Frc consts -- 1.4755 2.6710 5.1100 IR Inten -- 5.1491 31.9764 6.5411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 2 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 3 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 4 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 5 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 6 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 7 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 8 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 10 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 11 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 12 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 13 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 14 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 19 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 40 41 42 A A A Frequencies -- 1499.9845 1604.9177 1763.8548 Red. masses -- 10.2215 8.7246 9.9427 Frc consts -- 13.5499 13.2403 18.2255 IR Inten -- 258.6393 48.8215 7.7388 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.29 0.03 -0.18 0.34 -0.19 -0.05 0.02 -0.04 2 6 0.28 0.02 0.22 0.26 -0.06 0.29 0.00 0.02 0.00 3 6 0.04 0.52 0.01 0.11 -0.39 0.17 -0.01 0.02 0.00 4 1 -0.06 0.09 0.05 0.12 0.30 0.09 0.00 -0.01 -0.03 5 6 -0.29 -0.28 -0.39 -0.23 0.04 -0.31 -0.02 -0.01 -0.02 6 1 -0.10 0.01 0.01 0.09 0.28 0.18 0.00 0.01 -0.01 7 1 0.12 0.01 0.23 -0.04 0.18 0.02 0.06 0.00 0.04 8 1 -0.02 -0.20 0.17 0.12 0.08 0.08 0.09 -0.08 0.06 9 6 -0.02 -0.01 -0.02 0.04 -0.06 0.01 -0.23 0.43 -0.06 10 1 -0.01 0.05 -0.02 0.05 0.03 0.03 -0.22 0.01 -0.13 11 1 0.02 -0.03 0.03 -0.03 -0.02 -0.02 0.08 0.23 0.09 12 6 -0.03 0.00 -0.02 -0.06 0.00 -0.03 -0.21 -0.03 -0.11 13 1 0.00 -0.02 0.01 0.00 -0.03 -0.01 -0.07 -0.09 -0.05 14 1 0.02 0.04 0.02 -0.02 0.05 0.02 -0.07 0.10 -0.02 15 16 0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 0.01 0.00 0.01 0.04 0.01 0.26 0.10 0.16 19 6 0.00 0.04 0.03 0.03 0.03 0.02 0.27 -0.57 0.07 43 44 45 A A A Frequencies -- 1768.2086 2723.4203 2729.5744 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 7.0022 37.1194 41.5663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.05 0.00 0.05 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 7 1 -0.09 0.05 -0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 8 1 0.05 0.00 0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 9 6 -0.12 0.21 -0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 10 1 -0.11 0.01 -0.07 0.06 -0.01 0.04 0.61 -0.12 0.35 11 1 0.08 0.09 0.07 0.02 0.06 0.02 0.19 0.60 0.23 12 6 0.44 0.05 0.23 0.02 -0.08 -0.01 0.00 0.01 0.00 13 1 0.07 0.24 0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 14 1 0.16 -0.22 0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.54 -0.04 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1466 2739.2832 2750.0892 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.6010 34.8378 135.0782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 2 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 4 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 5 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 7 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 8 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 9 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 10 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 11 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2505 2780.3003 2790.1365 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4949 217.5204 151.8327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 5 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 7 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 9 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 10 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 11 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 12 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 13 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 14 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.679451915.465542101.04383 X 0.99861 -0.02360 0.04717 Y 0.02258 0.99950 0.02198 Z -0.04767 -0.02089 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55893 0.94219 0.85897 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.3 (Joules/Mol) 82.43267 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.21 209.76 252.98 320.84 (Kelvin) 376.59 442.20 473.78 489.36 578.45 617.40 654.51 708.51 791.60 862.18 869.92 1038.19 1127.62 1185.95 1209.93 1242.48 1323.97 1360.99 1366.97 1412.59 1421.63 1476.19 1495.11 1636.33 1649.87 1669.81 1701.45 1790.58 1878.41 1912.01 1934.09 1972.94 2065.00 2158.14 2309.12 2537.79 2544.05 3918.39 3927.24 3936.70 3941.21 3956.76 3984.33 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103195D-43 -43.986342 -101.282295 Total V=0 0.273621D+17 16.437150 37.847937 Vib (Bot) 0.156009D-57 -57.806851 -133.105194 Vib (Bot) 1 0.359888D+01 0.556168 1.280624 Vib (Bot) 2 0.223673D+01 0.349614 0.805017 Vib (Bot) 3 0.139250D+01 0.143796 0.331103 Vib (Bot) 4 0.114391D+01 0.058392 0.134453 Vib (Bot) 5 0.885905D+00 -0.052613 -0.121145 Vib (Bot) 6 0.741437D+00 -0.129926 -0.299166 Vib (Bot) 7 0.616185D+00 -0.210289 -0.484208 Vib (Bot) 8 0.567656D+00 -0.245915 -0.566240 Vib (Bot) 9 0.545890D+00 -0.262895 -0.605339 Vib (Bot) 10 0.442658D+00 -0.353932 -0.814958 Vib (Bot) 11 0.406319D+00 -0.391133 -0.900617 Vib (Bot) 12 0.375463D+00 -0.425433 -0.979595 Vib (Bot) 13 0.335987D+00 -0.473678 -1.090683 Vib (Bot) 14 0.285180D+00 -0.544881 -1.254635 Vib (Bot) 15 0.249373D+00 -0.603151 -1.388805 Vib (Bot) 16 0.245788D+00 -0.609440 -1.403287 Vib (V=0) 0.413657D+03 2.616641 6.025038 Vib (V=0) 1 0.413345D+01 0.616313 1.419112 Vib (V=0) 2 0.279194D+01 0.445906 1.026736 Vib (V=0) 3 0.197955D+01 0.296566 0.682869 Vib (V=0) 4 0.174841D+01 0.242644 0.558708 Vib (V=0) 5 0.151727D+01 0.181061 0.416909 Vib (V=0) 6 0.139428D+01 0.144349 0.332375 Vib (V=0) 7 0.129353D+01 0.111775 0.257372 Vib (V=0) 8 0.125646D+01 0.099149 0.228299 Vib (V=0) 9 0.124027D+01 0.093515 0.215327 Vib (V=0) 10 0.116779D+01 0.067365 0.155115 Vib (V=0) 11 0.114428D+01 0.058532 0.134775 Vib (V=0) 12 0.112528D+01 0.051260 0.118030 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772672D+06 5.887995 13.557610 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003944 0.000007967 0.000000937 2 6 -0.000010616 -0.000002060 -0.000000769 3 6 0.000000889 -0.000011336 0.000006256 4 1 0.000000835 -0.000000637 -0.000000225 5 6 -0.000000407 0.000002620 0.000000421 6 1 0.000001963 -0.000000241 -0.000001191 7 1 0.000000636 0.000002630 -0.000000420 8 1 -0.000000857 0.000001498 0.000001368 9 6 0.000000316 -0.000000051 -0.000000052 10 1 -0.000000137 0.000000072 -0.000000044 11 1 0.000000079 0.000000132 -0.000000056 12 6 0.000000480 0.000000443 -0.000002060 13 1 -0.000000045 -0.000000003 -0.000000010 14 1 -0.000000023 -0.000000012 -0.000000222 15 16 -0.000002196 0.000009359 -0.000012320 16 8 0.000004204 -0.000009874 0.000001464 17 8 -0.000002023 0.000000421 0.000005221 18 6 0.000005368 -0.000000820 0.000006680 19 6 -0.000002410 -0.000000108 -0.000004982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012320 RMS 0.000003962 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013299 RMS 0.000003373 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06422 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06074 0.07775 0.07988 0.08516 0.08589 Eigenvalues --- 0.09250 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18470 0.22903 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28710 0.36839 0.37731 0.39064 0.45016 Eigenvalues --- 0.49934 0.53989 0.61817 0.75673 0.76880 Eigenvalues --- 0.83742 Eigenvectors required to have negative eigenvalues: R6 R17 D4 D6 D3 1 0.77736 -0.21980 -0.18902 0.18259 -0.16066 R9 R1 D13 R4 D19 1 0.15878 -0.15192 0.14973 -0.14618 -0.14247 Angle between quadratic step and forces= 65.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015064 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62297 0.00001 0.00000 0.00003 0.00003 2.62300 R2 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R3 2.79269 0.00001 0.00000 0.00000 0.00000 2.79270 R4 2.62392 0.00000 0.00000 0.00001 0.00001 2.62393 R5 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R6 3.67312 0.00000 0.00000 -0.00007 -0.00007 3.67305 R7 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R8 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R9 2.66845 0.00000 0.00000 -0.00002 -0.00002 2.66843 R10 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R12 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R17 2.78069 0.00000 0.00000 0.00004 0.00004 2.78073 R18 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R19 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 A1 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09269 A2 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09838 A3 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A4 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A5 1.70030 0.00001 0.00000 -0.00005 -0.00005 1.70025 A6 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A7 1.66693 0.00000 0.00000 -0.00003 -0.00003 1.66690 A8 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A9 1.58667 -0.00001 0.00000 0.00005 0.00005 1.58672 A10 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A11 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A12 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A13 2.06052 0.00001 0.00000 0.00000 0.00000 2.06052 A14 2.11450 0.00000 0.00000 -0.00001 -0.00001 2.11449 A15 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A16 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A17 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A18 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A19 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A20 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A21 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A22 2.24489 0.00000 0.00000 -0.00002 -0.00002 2.24486 A23 2.08078 0.00000 0.00000 -0.00001 -0.00001 2.08077 A24 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10577 A25 2.01235 0.00000 0.00000 0.00002 0.00002 2.01237 A26 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A27 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A28 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A29 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 D1 -0.04165 0.00000 0.00000 -0.00006 -0.00006 -0.04170 D2 -3.04723 0.00000 0.00000 -0.00004 -0.00004 -3.04726 D3 -2.80838 0.00000 0.00000 -0.00001 -0.00001 -2.80839 D4 0.46923 0.00000 0.00000 0.00001 0.00001 0.46924 D5 2.72396 0.00000 0.00000 -0.00007 -0.00007 2.72388 D6 -0.41267 0.00000 0.00000 -0.00008 -0.00008 -0.41275 D7 -0.05512 0.00000 0.00000 -0.00003 -0.00003 -0.05515 D8 3.09144 0.00000 0.00000 -0.00004 -0.00004 3.09140 D9 2.91554 0.00000 0.00000 -0.00001 -0.00001 2.91553 D10 -0.06803 0.00000 0.00000 0.00005 0.00005 -0.06798 D11 1.15145 0.00000 0.00000 0.00006 0.00006 1.15151 D12 -1.83212 0.00000 0.00000 0.00012 0.00012 -1.83201 D13 -0.51193 0.00000 0.00000 0.00003 0.00003 -0.51189 D14 2.78769 0.00000 0.00000 0.00009 0.00009 2.78777 D15 -0.89775 -0.00001 0.00000 -0.00038 -0.00038 -0.89814 D16 -3.03611 -0.00001 0.00000 -0.00037 -0.00037 -3.03648 D17 1.19721 -0.00001 0.00000 -0.00037 -0.00037 1.19683 D18 -2.58948 0.00000 0.00000 -0.00018 -0.00018 -2.58967 D19 0.53480 0.00000 0.00000 -0.00010 -0.00010 0.53469 D20 0.27749 0.00000 0.00000 -0.00015 -0.00015 0.27734 D21 -2.88142 0.00000 0.00000 -0.00007 -0.00007 -2.88149 D22 1.96465 -0.00001 0.00000 -0.00015 -0.00015 1.96450 D23 -1.19425 -0.00001 0.00000 -0.00007 -0.00007 -1.19433 D24 0.00404 0.00000 0.00000 0.00002 0.00002 0.00406 D25 2.98923 0.00000 0.00000 -0.00004 -0.00004 2.98920 D26 -3.00299 0.00000 0.00000 0.00004 0.00004 -3.00296 D27 -0.01780 0.00000 0.00000 -0.00002 -0.00002 -0.01782 D28 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D29 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D30 -0.00740 0.00000 0.00000 0.00000 0.00000 -0.00740 D31 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D32 -0.02715 0.00000 0.00000 0.00006 0.00006 -0.02709 D33 3.13333 0.00000 0.00000 -0.00003 -0.00003 3.13331 D34 3.11133 0.00000 0.00000 0.00005 0.00005 3.11138 D35 -0.01137 0.00000 0.00000 -0.00004 -0.00004 -0.01140 D36 1.85571 -0.00001 0.00000 0.00016 0.00016 1.85587 D37 -0.07321 0.00000 0.00000 0.00012 0.00012 -0.07309 D38 3.07345 0.00000 0.00000 0.00012 0.00012 3.07357 D39 3.05040 0.00000 0.00000 0.00021 0.00021 3.05061 D40 -0.08612 0.00000 0.00000 0.00020 0.00020 -0.08592 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-5.649015D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.388 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4778 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3885 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,16) 1.9437 -DE/DX = 0.0 ! ! R7 R(2,18) 1.4885 -DE/DX = 0.0 ! ! R8 R(3,4) 1.092 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4121 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0793 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0793 -DE/DX = 0.0 ! ! R13 R(9,19) 1.3414 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0808 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0812 -DE/DX = 0.0 ! ! R16 R(12,18) 1.3399 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4297 -DE/DX = 0.0 ! ! R19 R(18,19) 1.488 -DE/DX = 0.0 ! ! A1 A(3,1,8) 119.9025 -DE/DX = 0.0 ! ! A2 A(3,1,19) 120.2286 -DE/DX = 0.0 ! ! A3 A(8,1,19) 116.4877 -DE/DX = 0.0 ! ! A4 A(5,2,7) 121.2127 -DE/DX = 0.0 ! ! A5 A(5,2,16) 97.4201 -DE/DX = 0.0 ! ! A6 A(5,2,18) 119.616 -DE/DX = 0.0 ! ! A7 A(7,2,16) 95.5082 -DE/DX = 0.0 ! ! A8 A(7,2,18) 117.2096 -DE/DX = 0.0 ! ! A9 A(16,2,18) 90.9095 -DE/DX = 0.0 ! ! A10 A(1,3,4) 120.4027 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.8061 -DE/DX = 0.0 ! ! A12 A(4,3,5) 119.3359 -DE/DX = 0.0 ! ! A13 A(2,5,3) 118.0591 -DE/DX = 0.0 ! ! A14 A(2,5,6) 121.1518 -DE/DX = 0.0 ! ! A15 A(3,5,6) 120.1636 -DE/DX = 0.0 ! ! A16 A(10,9,11) 112.9114 -DE/DX = 0.0 ! ! A17 A(10,9,19) 123.6747 -DE/DX = 0.0 ! ! A18 A(11,9,19) 123.4101 -DE/DX = 0.0 ! ! A19 A(13,12,14) 113.0373 -DE/DX = 0.0 ! ! A20 A(13,12,18) 123.4457 -DE/DX = 0.0 ! ! A21 A(14,12,18) 123.5169 -DE/DX = 0.0 ! ! A22 A(16,15,17) 128.6225 -DE/DX = 0.0 ! ! A23 A(2,16,15) 119.2199 -DE/DX = 0.0 ! ! A24 A(2,18,12) 120.6521 -DE/DX = 0.0 ! ! A25 A(2,18,19) 115.2993 -DE/DX = 0.0 ! ! A26 A(12,18,19) 124.0406 -DE/DX = 0.0 ! ! A27 A(1,19,9) 121.4617 -DE/DX = 0.0 ! ! A28 A(1,19,18) 115.2065 -DE/DX = 0.0 ! ! A29 A(9,19,18) 123.3312 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -2.3862 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -174.5932 -DE/DX = 0.0 ! ! D3 D(19,1,3,4) -160.9083 -DE/DX = 0.0 ! ! D4 D(19,1,3,5) 26.8848 -DE/DX = 0.0 ! ! D5 D(3,1,19,9) 156.0713 -DE/DX = 0.0 ! ! D6 D(3,1,19,18) -23.644 -DE/DX = 0.0 ! ! D7 D(8,1,19,9) -3.1582 -DE/DX = 0.0 ! ! D8 D(8,1,19,18) 177.1265 -DE/DX = 0.0 ! ! D9 D(7,2,5,3) 167.0481 -DE/DX = 0.0 ! ! D10 D(7,2,5,6) -3.8979 -DE/DX = 0.0 ! ! D11 D(16,2,5,3) 65.973 -DE/DX = 0.0 ! ! D12 D(16,2,5,6) -104.973 -DE/DX = 0.0 ! ! D13 D(18,2,5,3) -29.3312 -DE/DX = 0.0 ! ! D14 D(18,2,5,6) 159.7228 -DE/DX = 0.0 ! ! D15 D(5,2,16,15) -51.4375 -DE/DX = 0.0 ! ! D16 D(7,2,16,15) -173.9563 -DE/DX = 0.0 ! ! D17 D(18,2,16,15) 68.5948 -DE/DX = 0.0 ! ! D18 D(5,2,18,12) -148.3663 -DE/DX = 0.0 ! ! D19 D(5,2,18,19) 30.6416 -DE/DX = 0.0 ! ! D20 D(7,2,18,12) 15.8989 -DE/DX = 0.0 ! ! D21 D(7,2,18,19) -165.0932 -DE/DX = 0.0 ! ! D22 D(16,2,18,12) 112.5664 -DE/DX = 0.0 ! ! D23 D(16,2,18,19) -68.4257 -DE/DX = 0.0 ! ! D24 D(1,3,5,2) 0.2314 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 171.2703 -DE/DX = 0.0 ! ! D26 D(4,3,5,2) -172.0589 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -1.02 -DE/DX = 0.0 ! ! D28 D(10,9,19,1) -179.6629 -DE/DX = 0.0 ! ! D29 D(10,9,19,18) 0.0288 -DE/DX = 0.0 ! ! D30 D(11,9,19,1) -0.424 -DE/DX = 0.0 ! ! D31 D(11,9,19,18) 179.2677 -DE/DX = 0.0 ! ! D32 D(13,12,18,2) -1.5557 -DE/DX = 0.0 ! ! D33 D(13,12,18,19) 179.5268 -DE/DX = 0.0 ! ! D34 D(14,12,18,2) 178.2662 -DE/DX = 0.0 ! ! D35 D(14,12,18,19) -0.6514 -DE/DX = 0.0 ! ! D36 D(17,15,16,2) 106.3242 -DE/DX = 0.0 ! ! D37 D(2,18,19,1) -4.1948 -DE/DX = 0.0 ! ! D38 D(2,18,19,9) 176.0958 -DE/DX = 0.0 ! ! D39 D(12,18,19,1) 174.7752 -DE/DX = 0.0 ! ! D40 D(12,18,19,9) -4.9342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8O2S1|SJH115|26-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.8155173016,-0.6923199972,-0.0387014193|C, -1.7103146835,-3.0402372334,-1.1691597897|C,-0.4651188154,-1.903836002 8,0.5409842488|H,0.2607724183,-1.9370106906,1.3560733128|C,-0.92070189 89,-3.1126292423,-0.0293112504|H,-0.5388134349,-4.0630981857,0.3297800 32|H,-1.9172198572,-3.9269163651,-1.7712013454|H,-0.3933762609,0.23775 25105,0.3467798455|C,-2.6764929457,0.6062575197,-0.98900675|H,-3.59117 05652,0.731907139,-1.547993886|H,-2.3109095249,1.5304461966,-0.5681976 798|C,-3.7438146356,-1.9664580681,-2.0389155802|H,-4.1046267911,-2.896 8554711,-2.454092482|H,-4.4219192515,-1.1399751269,-2.2002787222|S,0.3 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9,0.00001134,-0.00000626,-0.00000084,0.00000064,0.00000023,0.00000041, -0.00000262,-0.00000042,-0.00000196,0.00000024,0.00000119,-0.00000064, -0.00000263,0.00000042,0.00000086,-0.00000150,-0.00000137,-0.00000032, 0.00000005,0.00000005,0.00000014,-0.00000007,0.00000004,-0.00000008,-0 .00000013,0.00000006,-0.00000048,-0.00000044,0.00000206,0.00000004,0., 0.00000001,0.00000002,0.00000001,0.00000022,0.00000220,-0.00000936,0.0 0001232,-0.00000420,0.00000987,-0.00000146,0.00000202,-0.00000042,-0.0 0000522,-0.00000537,0.00000082,-0.00000668,0.00000241,0.00000011,0.000 00498|||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 13:07:02 2018.