Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4228. 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 03-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts endo pm6 opt to ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 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 2.54869 -1.11885 -0.26187 C 1.48274 -1.39297 0.52739 C 0.51407 -0.36142 0.89033 C 0.7352 0.98282 0.371 C 1.88248 1.20529 -0.49949 C 2.75615 0.21227 -0.79175 H -1.22715 0.03083 2.11272 H 3.27539 -1.8876 -0.52462 H 1.31195 -2.39373 0.92229 C -0.63097 -0.69158 1.57212 C -0.1943 1.97495 0.56672 H 2.01527 2.2116 -0.89749 H 3.62257 0.3785 -1.42768 H -0.15992 2.90989 0.01944 S -2.06643 -0.28601 -0.30496 O -1.81361 -1.35805 -1.20677 O -1.76089 1.13257 -0.39708 H -0.90768 1.97675 1.38473 H -0.83595 -1.70923 1.87419 Add virtual bond connecting atoms O17 and C11 Dist= 3.82D+00. Add virtual bond connecting atoms O17 and H18 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3544 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4476 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4609 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4579 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3729 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4572 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3735 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3546 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0815 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0811 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.023 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0854 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4235 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.454 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.1484 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8108 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4968 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6918 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5827 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3725 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0446 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5156 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4359 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6756 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2266 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.8368 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.506 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6527 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0565 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2868 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1773 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9538 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8678 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.1865 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.5493 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.617 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.9818 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 98.9391 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.5986 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 98.2322 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5752 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.0919 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 122.5999 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 114.473 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8501 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3365 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4529 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3604 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1557 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4661 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8639 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.242 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0193 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.087 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8018 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.0919 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5033 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0101 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.5122 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.9947 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.4634 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.2777 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -25.7221 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.0922 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.2444 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.4778 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.777 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.9452 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.6035 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -60.9926 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 24.5999 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.7327 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 111.3436 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -163.0639 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4223 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9711 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3303 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2763 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 40.0339 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) 164.4016 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) -101.238 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) -134.2346 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 2.548685 -1.118850 -0.261872 2 6 0 1.482738 -1.392974 0.527389 3 6 0 0.514072 -0.361418 0.890332 4 6 0 0.735196 0.982818 0.371000 5 6 0 1.882476 1.205291 -0.499494 6 6 0 2.756154 0.212265 -0.791750 7 1 0 -1.227154 0.030827 2.112715 8 1 0 3.275392 -1.887596 -0.524623 9 1 0 1.311947 -2.393725 0.922290 10 6 0 -0.630968 -0.691581 1.572115 11 6 0 -0.194299 1.974945 0.566716 12 1 0 2.015275 2.211603 -0.897486 13 1 0 3.622572 0.378499 -1.427679 14 1 0 -0.159918 2.909893 0.019440 15 16 0 -2.066425 -0.286011 -0.304961 16 8 0 -1.813607 -1.358050 -1.206771 17 8 0 -1.760894 1.132572 -0.397082 18 1 0 -0.907676 1.976750 1.384730 19 1 0 -0.835954 -1.709231 1.874192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354371 0.000000 3 C 2.457830 1.460873 0.000000 4 C 2.847153 2.495529 1.457934 0.000000 5 C 2.429389 2.822279 2.501744 1.457225 0.000000 6 C 1.447647 2.436905 2.861021 2.455608 1.354558 7 H 4.606233 3.447315 2.163318 2.791178 4.227623 8 H 1.090005 2.136583 3.457775 3.936243 3.392167 9 H 2.134729 1.089320 2.183552 3.469525 3.911507 10 C 3.695438 2.459910 1.372936 2.472386 3.769229 11 C 4.216881 3.762563 2.462744 1.373529 2.458082 12 H 3.432266 3.912396 3.474240 2.181186 1.090274 13 H 2.180457 3.396954 3.947585 3.455052 2.138468 14 H 4.862760 4.633681 3.451694 2.153704 2.710412 15 S 4.689853 3.809820 2.844886 3.148957 4.225594 16 O 4.469859 3.724838 3.287736 3.803343 4.553239 17 O 4.864119 4.213571 3.010799 2.615883 3.645534 18 H 4.923461 4.219497 2.780796 2.171308 3.454041 19 H 4.045627 2.700042 2.146427 3.460524 4.638824 6 7 8 9 10 6 C 0.000000 7 H 4.933111 0.000000 8 H 2.179537 5.559570 0.000000 9 H 3.437274 3.707101 2.490952 0.000000 10 C 4.228166 1.081462 4.591994 2.663548 0.000000 11 C 3.695625 2.690074 5.305563 4.634705 2.883031 12 H 2.134815 4.932590 4.304690 5.001530 4.640044 13 H 1.087529 6.014575 2.463987 4.306573 5.313797 14 H 4.054467 3.716156 5.925644 5.577624 3.950102 15 S 4.872629 2.578744 5.581069 4.166773 2.397590 16 O 4.849830 3.645805 5.161749 3.921047 3.092737 17 O 4.626711 2.792454 5.873828 4.859821 2.912388 18 H 4.612388 2.102057 6.006401 4.923579 2.689177 19 H 4.868535 1.799370 4.763328 2.447065 1.081148 11 12 13 14 15 11 C 0.000000 12 H 2.661224 0.000000 13 H 4.592903 2.494951 0.000000 14 H 1.083892 2.461672 4.775912 0.000000 15 S 3.062123 4.821767 5.836673 3.735480 0.000000 16 O 4.108074 5.243893 5.711081 4.738525 1.423533 17 O 2.023047 3.959061 5.532853 2.428062 1.454033 18 H 1.085383 3.715819 5.566615 1.814915 3.052514 19 H 3.961612 5.584321 5.927851 5.023289 2.878945 16 17 18 19 16 O 0.000000 17 O 2.619460 0.000000 18 H 4.319430 2.148365 0.000000 19 H 3.251379 3.753671 3.719029 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 2.548685 -1.118850 -0.261872 2 6 0 1.482738 -1.392974 0.527389 3 6 0 0.514072 -0.361418 0.890332 4 6 0 0.735196 0.982818 0.371000 5 6 0 1.882476 1.205291 -0.499494 6 6 0 2.756154 0.212265 -0.791750 7 1 0 -1.227154 0.030827 2.112715 8 1 0 3.275392 -1.887596 -0.524623 9 1 0 1.311947 -2.393725 0.922290 10 6 0 -0.630968 -0.691581 1.572115 11 6 0 -0.194299 1.974945 0.566716 12 1 0 2.015275 2.211603 -0.897486 13 1 0 3.622572 0.378499 -1.427679 14 1 0 -0.159918 2.909893 0.019440 15 16 0 -2.066425 -0.286011 -0.304961 16 8 0 -1.813607 -1.358050 -1.206771 17 8 0 -1.760894 1.132572 -0.397082 18 1 0 -0.907676 1.976750 1.384730 19 1 0 -0.835954 -1.709231 1.874192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6512123 0.8070003 0.6929941 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.816316574552 -2.114320167458 -0.494866254500 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 2.801968654142 -2.632339382987 0.996620882867 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 0.971455268538 -0.682980987802 1.682483754715 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 C4 Shell 4 SP 6 bf 13 - 16 1.389319159384 1.857256895451 0.701088502671 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 C5 Shell 5 SP 6 bf 17 - 20 3.557364171923 2.277669861079 -0.943906757649 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 C6 Shell 6 SP 6 bf 21 - 24 5.208376254180 0.401122620115 -1.496190558341 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 H7 Shell 7 S 6 bf 25 - 25 -2.318984980824 0.058254755043 3.992452854210 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 26 - 26 6.189593732255 -3.567039621560 -0.991393685642 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 H9 Shell 9 S 6 bf 27 - 27 2.479220371596 -4.523484688835 1.742875622470 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 C10 Shell 10 SP 6 bf 28 - 31 -1.192356764629 -1.306898560829 2.970866906772 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 C11 Shell 11 SP 6 bf 32 - 35 -0.367171766492 3.732105276336 1.070938142495 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 H12 Shell 12 S 6 bf 36 - 36 3.808317979599 4.179323936480 -1.696002640728 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 H13 Shell 13 S 6 bf 37 - 37 6.845669001843 0.715259296442 -2.697922208301 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 38 - 38 -0.302201030111 5.498900942538 0.036736383394 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 39 - 47 -3.904977343178 -0.540482237608 -0.576292663840 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 48 - 51 -3.427220633041 -2.566342368201 -2.280466587738 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 52 - 55 -3.327607333687 2.140251108831 -0.750376124928 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 H18 Shell 18 S 6 bf 56 - 56 -1.715258925871 3.735516279470 2.616760575362 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 H19 Shell 19 S 6 bf 57 - 57 -1.579724233413 -3.229978346322 3.541709707816 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 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 341.0741771382 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) = -0.506108135136E-02 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 0.9999 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=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=5.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.88D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.59D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.37D-07 Max=5.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.36D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.77D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=4.97D-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 -- -1.16924 -1.09747 -1.08452 -1.01375 -0.98730 Alpha occ. eigenvalues -- -0.90085 -0.84435 -0.77139 -0.74916 -0.71342 Alpha occ. eigenvalues -- -0.63132 -0.60909 -0.58927 -0.56717 -0.54521 Alpha occ. eigenvalues -- -0.53553 -0.52503 -0.51751 -0.50977 -0.49458 Alpha occ. eigenvalues -- -0.47816 -0.45329 -0.44352 -0.43198 -0.42699 Alpha occ. eigenvalues -- -0.39740 -0.37545 -0.34274 -0.30870 Alpha virt. eigenvalues -- -0.03089 -0.01308 0.01994 0.03315 0.04560 Alpha virt. eigenvalues -- 0.09467 0.10325 0.14368 0.14559 0.16201 Alpha virt. eigenvalues -- 0.17190 0.18423 0.18897 0.19546 0.20855 Alpha virt. eigenvalues -- 0.20975 0.21285 0.21586 0.21674 0.22526 Alpha virt. eigenvalues -- 0.22746 0.22895 0.23612 0.28116 0.29087 Alpha virt. eigenvalues -- 0.29639 0.30253 0.33260 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16924 -1.09747 -1.08452 -1.01375 -0.98730 1 1 C 1S 0.01446 -0.23547 -0.22680 0.37686 -0.14939 2 1PX -0.00816 0.06709 0.05636 -0.01895 0.08369 3 1PY 0.00436 -0.05943 -0.05231 0.06487 0.08390 4 1PZ 0.00328 -0.02739 -0.02255 -0.00529 -0.07999 5 2 C 1S 0.03084 -0.25872 -0.22590 0.15572 -0.36493 6 1PX -0.01302 0.00076 -0.01651 0.15124 0.04439 7 1PY 0.01319 -0.09174 -0.06932 -0.00012 -0.01880 8 1PZ 0.00072 0.02628 0.03083 -0.09791 -0.02273 9 3 C 1S 0.08469 -0.34174 -0.21229 -0.26573 -0.31913 10 1PX -0.03082 -0.02316 -0.05271 0.15077 0.03573 11 1PY 0.00662 -0.03862 -0.00012 -0.08092 0.18424 12 1PZ -0.00860 0.03790 0.03542 -0.06151 -0.06029 13 4 C 1S 0.06157 -0.34973 -0.19593 -0.28402 0.28084 14 1PX -0.02244 0.00045 -0.05167 0.16762 0.03324 15 1PY -0.01634 0.04975 0.04778 -0.04344 0.19388 16 1PZ 0.00371 0.00414 0.01552 -0.08510 -0.09070 17 5 C 1S 0.02046 -0.26579 -0.21762 0.13905 0.38492 18 1PX -0.00932 0.02932 0.00045 0.13533 -0.02715 19 1PY -0.00696 0.07744 0.07229 -0.10488 0.01070 20 1PZ 0.00598 -0.04203 -0.02407 -0.05805 0.01592 21 6 C 1S 0.01258 -0.23331 -0.22128 0.36363 0.18508 22 1PX -0.00730 0.07882 0.06508 -0.03585 -0.05415 23 1PY -0.00050 0.00481 0.00916 -0.05123 0.13199 24 1PZ 0.00429 -0.05417 -0.04695 0.03980 -0.00227 25 7 H 1S 0.04001 -0.07246 -0.01069 -0.13728 -0.09816 26 8 H 1S 0.00295 -0.06700 -0.06823 0.14421 -0.06069 27 9 H 1S 0.01099 -0.07837 -0.06949 0.04034 -0.16735 28 10 C 1S 0.08437 -0.17134 -0.07019 -0.30045 -0.31296 29 1PX -0.00201 -0.07072 -0.05270 -0.06703 -0.09844 30 1PY 0.01545 -0.04077 0.00231 -0.05826 0.02207 31 1PZ -0.04014 0.04654 0.02483 0.04186 0.04518 32 11 C 1S 0.04083 -0.20299 -0.04921 -0.34937 0.30750 33 1PX -0.00158 -0.04268 -0.05504 -0.04887 0.08634 34 1PY -0.02908 0.08143 0.02028 0.08340 -0.02388 35 1PZ -0.00277 0.01226 0.00178 -0.01349 -0.04182 36 12 H 1S 0.00581 -0.08363 -0.06622 0.03216 0.17862 37 13 H 1S 0.00243 -0.06573 -0.06580 0.13753 0.07450 38 14 H 1S 0.00975 -0.06834 -0.01690 -0.12282 0.14526 39 15 S 1S 0.62415 0.02922 0.07370 0.03863 -0.00897 40 1PX 0.12124 -0.02845 0.00993 -0.03348 -0.01458 41 1PY 0.00754 -0.25521 0.36770 0.08028 -0.00088 42 1PZ -0.18691 -0.12273 0.08688 -0.04558 -0.04248 43 1D 0 -0.02227 0.01890 -0.03347 -0.01114 -0.00024 44 1D+1 -0.01184 -0.00944 0.00644 -0.00394 -0.00398 45 1D-1 0.05715 0.03783 -0.04088 -0.00517 0.00730 46 1D+2 -0.08047 0.00129 -0.02740 -0.01895 -0.00364 47 1D-2 0.00374 -0.02168 0.03013 0.00453 0.00165 48 16 O 1S 0.49039 0.36870 -0.39747 -0.02910 0.05484 49 1PX -0.03180 -0.03289 0.02617 -0.00782 -0.00784 50 1PY 0.22308 0.08496 -0.06655 0.00870 0.01200 51 1PZ 0.15853 0.07972 -0.08501 -0.01289 -0.00134 52 17 O 1S 0.38727 -0.31544 0.54427 0.14315 0.02946 53 1PX -0.02450 -0.00726 -0.04566 -0.06479 0.02789 54 1PY -0.23091 0.07761 -0.16775 -0.06507 0.01986 55 1PZ -0.00434 -0.03921 0.02338 -0.03679 0.00566 56 18 H 1S 0.02414 -0.08551 -0.00165 -0.15536 0.09419 57 19 H 1S 0.02946 -0.05208 -0.02933 -0.10161 -0.14188 6 7 8 9 10 O O O O O Eigenvalues -- -0.90085 -0.84435 -0.77139 -0.74916 -0.71342 1 1 C 1S 0.31050 0.26492 0.11418 0.12828 0.20404 2 1PX -0.07454 0.16533 0.13346 -0.00326 0.05432 3 1PY -0.14462 0.06317 0.14275 -0.11263 -0.13162 4 1PZ 0.09318 -0.13071 -0.12935 0.03339 0.00399 5 2 C 1S 0.27715 -0.20288 -0.29985 -0.01632 -0.13370 6 1PX 0.16668 0.11401 0.02395 0.14115 0.19666 7 1PY -0.04940 -0.06733 0.18312 -0.07608 -0.05672 8 1PZ -0.09316 -0.06222 -0.06597 -0.07937 -0.11133 9 3 C 1S -0.14512 -0.17311 0.18833 -0.16826 -0.14209 10 1PX 0.14197 -0.22334 0.00044 -0.04946 -0.10226 11 1PY 0.02232 -0.01349 0.31253 0.06109 0.13721 12 1PZ -0.08417 0.13467 -0.08078 -0.01472 0.04954 13 4 C 1S 0.09565 -0.20970 0.22850 0.11344 0.17449 14 1PX -0.14326 -0.17425 -0.08873 0.06715 0.12069 15 1PY 0.13897 0.13017 -0.25200 0.09603 0.04258 16 1PZ 0.04534 0.07025 0.14168 -0.06592 -0.09802 17 5 C 1S -0.30300 -0.16556 -0.28232 0.08247 0.10889 18 1PX -0.13383 0.15192 -0.05535 -0.12830 -0.20049 19 1PY 0.06142 -0.04056 -0.16958 0.08182 0.08478 20 1PZ 0.06930 -0.09539 0.09075 0.06549 0.11304 21 6 C 1S -0.25205 0.31237 0.09791 -0.15453 -0.20099 22 1PX 0.04366 0.12358 0.07131 -0.04392 -0.06993 23 1PY -0.20726 -0.14236 -0.22881 -0.04222 -0.10304 24 1PZ 0.03110 -0.04275 0.02109 0.04220 0.07917 25 7 H 1S -0.13173 0.21319 -0.06915 0.10316 0.18693 26 8 H 1S 0.15554 0.17554 0.06351 0.09924 0.17224 27 9 H 1S 0.11547 -0.07630 -0.25261 0.00399 -0.07191 28 10 C 1S -0.32622 0.32786 -0.16315 0.09288 0.24465 29 1PX -0.03257 -0.09078 0.06000 -0.15601 -0.12257 30 1PY 0.00105 0.01918 0.14664 0.00110 0.00129 31 1PZ 0.01338 0.05921 -0.07747 0.02944 0.13415 32 11 C 1S 0.37285 0.26390 -0.15039 -0.07628 -0.21912 33 1PX 0.01173 -0.09642 0.04479 0.14160 0.11419 34 1PY 0.00309 0.05612 -0.17840 -0.04449 -0.12143 35 1PZ -0.00212 0.05399 0.04663 -0.01459 -0.08361 36 12 H 1S -0.12664 -0.06319 -0.24701 0.05902 0.05758 37 13 H 1S -0.12125 0.19910 0.05069 -0.10939 -0.16377 38 14 H 1S 0.17225 0.13115 -0.17616 -0.05532 -0.14005 39 15 S 1S -0.04272 0.02322 0.03247 0.43876 -0.27824 40 1PX -0.01208 0.03013 0.00456 -0.01980 0.01980 41 1PY -0.00109 -0.03786 0.01687 0.00575 0.00136 42 1PZ -0.04593 0.07193 -0.01431 0.08307 -0.00151 43 1D 0 -0.00017 0.00712 -0.00221 0.00015 0.00059 44 1D+1 -0.00431 0.00488 -0.00030 0.00447 0.00092 45 1D-1 0.00867 0.00420 -0.00150 -0.01356 -0.00254 46 1D+2 -0.00190 0.01042 0.00059 0.00641 -0.00626 47 1D-2 0.00221 -0.00079 0.00226 0.00028 -0.00120 48 16 O 1S 0.06598 -0.00811 -0.03996 -0.42122 0.27978 49 1PX -0.00523 0.00848 -0.00134 -0.03525 0.03424 50 1PY 0.00382 -0.00860 0.01839 0.14793 -0.13611 51 1PZ -0.01022 0.01998 0.00242 0.14671 -0.10652 52 17 O 1S 0.05641 -0.03916 -0.07250 -0.43761 0.25925 53 1PX 0.04583 0.05413 -0.01375 -0.08198 0.00993 54 1PY 0.04688 0.04009 -0.06022 -0.27079 0.13110 55 1PZ 0.01720 0.06195 -0.01151 0.00873 -0.03995 56 18 H 1S 0.16012 0.19025 -0.07437 -0.09457 -0.17738 57 19 H 1S -0.14496 0.16056 -0.17682 0.06739 0.15304 11 12 13 14 15 O O O O O Eigenvalues -- -0.63132 -0.60909 -0.58927 -0.56717 -0.54521 1 1 C 1S 0.03455 -0.02646 0.18367 -0.01967 -0.02691 2 1PX 0.26303 -0.10685 0.11093 -0.03766 0.11329 3 1PY -0.21277 -0.25245 -0.13125 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1.05896 25 7 H 1S 0.82963 26 8 H 1S 0.85852 27 9 H 1S 0.83935 28 10 C 1S 1.12690 29 1PX 1.09638 30 1PY 1.16697 31 1PZ 1.14265 32 11 C 1S 1.13733 33 1PX 0.92569 34 1PY 1.02408 35 1PZ 0.99401 36 12 H 1S 0.85829 37 13 H 1S 0.84700 38 14 H 1S 0.85376 39 15 S 1S 1.87993 40 1PX 0.83059 41 1PY 0.77632 42 1PZ 0.85328 43 1D 0 0.06925 44 1D+1 0.01717 45 1D-1 0.13626 46 1D+2 0.17980 47 1D-2 0.07655 48 16 O 1S 1.87415 49 1PX 1.63802 50 1PY 1.47878 51 1PZ 1.61747 52 17 O 1S 1.88412 53 1PX 1.61518 54 1PY 1.42679 55 1PZ 1.70619 56 18 H 1S 0.85228 57 19 H 1S 0.82808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058679 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.244612 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.805402 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162858 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.073335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.214343 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829633 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858522 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839354 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.532904 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.081096 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858289 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847004 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853758 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819145 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.608428 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.632273 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852284 19 H 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 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828083 Mulliken charges: 1 1 C -0.058679 2 C -0.244612 3 C 0.194598 4 C -0.162858 5 C -0.073335 6 C -0.214343 7 H 0.170367 8 H 0.141478 9 H 0.160646 10 C -0.532904 11 C -0.081096 12 H 0.141711 13 H 0.152996 14 H 0.146242 15 S 1.180855 16 O -0.608428 17 O -0.632273 18 H 0.147716 19 H 0.171917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082800 2 C -0.083966 3 C 0.194598 4 C -0.162858 5 C 0.068376 6 C -0.061348 10 C -0.190619 11 C 0.212862 15 S 1.180855 16 O -0.608428 17 O -0.632273 APT charges: 1 1 C -0.058679 2 C -0.244612 3 C 0.194598 4 C -0.162858 5 C -0.073335 6 C -0.214343 7 H 0.170367 8 H 0.141478 9 H 0.160646 10 C -0.532904 11 C -0.081096 12 H 0.141711 13 H 0.152996 14 H 0.146242 15 S 1.180855 16 O -0.608428 17 O -0.632273 18 H 0.147716 19 H 0.171917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.082800 2 C -0.083966 3 C 0.194598 4 C -0.162858 5 C 0.068376 6 C -0.061348 10 C -0.190619 11 C 0.212862 15 S 1.180855 16 O -0.608428 17 O -0.632273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0567 Y= 1.4697 Z= 2.2759 Tot= 2.7098 N-N= 3.410741771382D+02 E-N=-6.107324955496D+02 KE=-3.439768821777D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169239 -0.906841 2 O -1.097466 -1.033016 3 O -1.084517 -0.944931 4 O -1.013748 -1.015298 5 O -0.987300 -1.004423 6 O -0.900851 -0.910138 7 O -0.844353 -0.861463 8 O -0.771392 -0.777202 9 O -0.749163 -0.653180 10 O -0.713419 -0.689457 11 O -0.631323 -0.622784 12 O -0.609089 -0.580659 13 O -0.589267 -0.606555 14 O -0.567169 -0.455785 15 O -0.545207 -0.405164 16 O -0.535531 -0.429871 17 O -0.525030 -0.526101 18 O -0.517508 -0.448545 19 O -0.509765 -0.517477 20 O -0.494577 -0.484951 21 O -0.478160 -0.440279 22 O -0.453286 -0.433438 23 O -0.443521 -0.345046 24 O -0.431985 -0.408468 25 O -0.426993 -0.313293 26 O -0.397399 -0.383675 27 O -0.375446 -0.370508 28 O -0.342744 -0.288000 29 O -0.308702 -0.342296 30 V -0.030890 -0.296978 31 V -0.013076 -0.160637 32 V 0.019945 -0.127027 33 V 0.033145 -0.274473 34 V 0.045595 -0.211699 35 V 0.094667 -0.202928 36 V 0.103251 -0.068267 37 V 0.143685 -0.216258 38 V 0.145585 -0.210687 39 V 0.162012 -0.228167 40 V 0.171903 -0.198389 41 V 0.184232 -0.221377 42 V 0.188972 -0.203673 43 V 0.195461 -0.213241 44 V 0.208549 -0.224390 45 V 0.209748 -0.234623 46 V 0.212848 -0.259127 47 V 0.215861 -0.241049 48 V 0.216745 -0.242926 49 V 0.225263 -0.220778 50 V 0.227462 -0.216124 51 V 0.228953 -0.233824 52 V 0.236122 -0.244738 53 V 0.281162 -0.062625 54 V 0.290870 -0.120900 55 V 0.296394 -0.097217 56 V 0.302532 -0.102455 57 V 0.332601 -0.039072 Total kinetic energy from orbitals=-3.439768821777D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.351 -4.749 122.822 -18.799 2.089 53.479 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 -0.000034765 -0.000055859 0.000029900 2 6 0.000047765 -0.000008842 -0.000032432 3 6 -0.000037049 -0.000004284 0.000043725 4 6 -0.000040586 0.000070667 0.000008945 5 6 0.000041764 -0.000057943 -0.000013925 6 6 -0.000004407 0.000068920 -0.000006310 7 1 -0.000014091 0.000028526 0.000019026 8 1 0.000007682 0.000009190 -0.000003212 9 1 -0.000004102 0.000008969 0.000004582 10 6 -0.002596135 0.000673611 -0.003492763 11 6 0.000406742 0.000148370 0.000247414 12 1 -0.000008370 0.000011057 -0.000008896 13 1 0.000005737 -0.000010283 -0.000003225 14 1 -0.000007609 -0.000002110 0.000015048 15 16 0.002645139 -0.000680225 0.003445723 16 8 0.000006341 0.000006276 0.000009894 17 8 -0.000415496 -0.000268669 -0.000259104 18 1 0.000004225 0.000010440 0.000003436 19 1 -0.000002784 0.000052189 -0.000007828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003492763 RMS 0.000830561 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009720285 RMS 0.002164450 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06433 0.00653 0.00803 0.00880 0.01100 Eigenvalues --- 0.01606 0.01680 0.01975 0.02264 0.02310 Eigenvalues --- 0.02509 0.02692 0.02884 0.03042 0.03303 Eigenvalues --- 0.03603 0.06352 0.07441 0.07920 0.08564 Eigenvalues --- 0.09441 0.10305 0.10800 0.10942 0.11156 Eigenvalues --- 0.11260 0.13729 0.14819 0.14973 0.16483 Eigenvalues --- 0.19078 0.21599 0.24565 0.26260 0.26353 Eigenvalues --- 0.26798 0.27191 0.27474 0.27963 0.28059 Eigenvalues --- 0.29589 0.40443 0.41368 0.43103 0.45972 Eigenvalues --- 0.48884 0.57383 0.63980 0.66963 0.70575 Eigenvalues --- 0.81104 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.66865 -0.30070 0.28847 0.24451 -0.23162 R19 R20 R7 A27 R9 1 0.18796 -0.16763 0.15042 -0.14010 0.12587 RFO step: Lambda0=7.631596477D-04 Lambda=-1.50371668D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03462528 RMS(Int)= 0.00054906 Iteration 2 RMS(Cart)= 0.00081905 RMS(Int)= 0.00016225 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00016225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55939 0.00023 0.00000 -0.00081 -0.00081 2.55858 R2 2.73566 0.00050 0.00000 0.00208 0.00208 2.73773 R3 2.05981 0.00000 0.00000 0.00021 0.00021 2.06002 R4 2.76065 -0.00016 0.00000 -0.00033 -0.00033 2.76032 R5 2.05852 -0.00001 0.00000 0.00057 0.00057 2.05909 R6 2.75510 -0.00197 0.00000 0.00498 0.00498 2.76008 R7 2.59447 0.00027 0.00000 0.00243 0.00243 2.59690 R8 2.75376 -0.00022 0.00000 0.00524 0.00524 2.75900 R9 2.59559 -0.00186 0.00000 -0.01080 -0.01080 2.58480 R10 2.55974 0.00019 0.00000 -0.00211 -0.00211 2.55763 R11 2.06032 0.00001 0.00000 0.00020 0.00020 2.06052 R12 2.05513 0.00000 0.00000 0.00060 0.00060 2.05573 R13 2.04367 0.00004 0.00000 0.00437 0.00437 2.04804 R14 2.04307 -0.00005 0.00000 0.00282 0.00282 2.04589 R15 2.04826 -0.00001 0.00000 -0.00157 -0.00157 2.04669 R16 3.82300 -0.00231 0.00000 0.15486 0.15486 3.97786 R17 2.05108 -0.00016 0.00000 -0.00207 -0.00194 2.04914 R18 2.69009 -0.00001 0.00000 0.00456 0.00456 2.69465 R19 2.74772 0.00032 0.00000 -0.00511 -0.00511 2.74262 R20 4.05982 -0.00043 0.00000 0.02146 0.02140 4.08122 A1 2.10855 0.00004 0.00000 0.00002 0.00002 2.10857 A2 2.12052 -0.00001 0.00000 0.00055 0.00055 2.12106 A3 2.05411 -0.00004 0.00000 -0.00057 -0.00057 2.05354 A4 2.12202 -0.00057 0.00000 0.00047 0.00047 2.12249 A5 2.11835 0.00030 0.00000 -0.00021 -0.00021 2.11814 A6 2.04281 0.00027 0.00000 -0.00026 -0.00026 2.04255 A7 2.05103 0.00041 0.00000 0.00101 0.00101 2.05204 A8 2.10200 0.00200 0.00000 -0.00015 -0.00015 2.10185 A9 2.12364 -0.00257 0.00000 -0.00128 -0.00129 2.12235 A10 2.06344 0.00079 0.00000 -0.00293 -0.00293 2.06051 A11 2.10900 -0.00492 0.00000 0.00411 0.00410 2.11310 A12 2.10323 0.00398 0.00000 -0.00056 -0.00056 2.10266 A13 2.12324 -0.00072 0.00000 0.00069 0.00069 2.12393 A14 2.04302 0.00035 0.00000 -0.00187 -0.00187 2.04115 A15 2.11685 0.00036 0.00000 0.00119 0.00119 2.11805 A16 2.09749 0.00000 0.00000 0.00084 0.00084 2.09833 A17 2.05868 -0.00001 0.00000 -0.00123 -0.00123 2.05745 A18 2.12699 0.00001 0.00000 0.00039 0.00039 2.12738 A19 2.15001 -0.00002 0.00000 -0.00650 -0.00675 2.14326 A20 2.12144 0.00002 0.00000 -0.00314 -0.00338 2.11805 A21 1.96554 -0.00001 0.00000 -0.00192 -0.00218 1.96336 A22 2.12898 0.00068 0.00000 0.00441 0.00410 2.13308 A23 1.72681 -0.00972 0.00000 -0.02572 -0.02563 1.70118 A24 2.15720 0.00111 0.00000 0.00890 0.00811 2.16531 A25 1.71448 0.00738 0.00000 0.03176 0.03183 1.74630 A26 1.98226 -0.00136 0.00000 -0.00353 -0.00408 1.97818 A27 2.28799 0.00000 0.00000 -0.01064 -0.01064 2.27735 A28 2.13977 -0.00723 0.00000 -0.02013 -0.02061 2.11916 A29 1.99793 -0.00517 0.00000 -0.00968 -0.00904 1.98889 D1 -0.01484 -0.00047 0.00000 0.00013 0.00013 -0.01471 D2 3.13001 -0.00093 0.00000 -0.00150 -0.00150 3.12851 D3 3.13204 0.00010 0.00000 0.00029 0.00029 3.13234 D4 -0.00629 -0.00036 0.00000 -0.00134 -0.00134 -0.00763 D5 0.00272 0.00038 0.00000 -0.00061 -0.00062 0.00210 D6 -3.13228 0.00046 0.00000 0.00012 0.00012 -3.13215 D7 3.13922 -0.00017 0.00000 -0.00077 -0.00077 3.13845 D8 0.00422 -0.00009 0.00000 -0.00003 -0.00003 0.00419 D9 -0.00034 -0.00029 0.00000 0.00219 0.00219 0.00185 D10 3.02094 -0.00194 0.00000 -0.00184 -0.00184 3.01910 D11 3.13813 0.00015 0.00000 0.00375 0.00375 -3.14130 D12 -0.12378 -0.00150 0.00000 -0.00028 -0.00028 -0.12405 D13 0.02624 0.00113 0.00000 -0.00402 -0.00402 0.02222 D14 3.03705 0.00023 0.00000 0.00134 0.00134 3.03839 D15 -2.99345 0.00246 0.00000 -0.00003 -0.00002 -2.99348 D16 0.01736 0.00156 0.00000 0.00533 0.00533 0.02269 D17 2.81807 0.00074 0.00000 -0.01948 -0.01944 2.79862 D18 0.02230 0.00074 0.00000 0.02284 0.02280 0.04510 D19 -0.44894 -0.00075 0.00000 -0.02352 -0.02348 -0.47241 D20 3.03848 -0.00075 0.00000 0.01880 0.01877 3.05725 D21 -0.03917 -0.00125 0.00000 0.00372 0.00372 -0.03546 D22 3.11503 -0.00081 0.00000 0.00212 0.00211 3.11714 D23 -3.05043 0.00034 0.00000 -0.00198 -0.00197 -3.05241 D24 0.10376 0.00078 0.00000 -0.00359 -0.00358 0.10018 D25 -2.90778 0.00370 0.00000 0.00941 0.00944 -2.89834 D26 -1.06452 0.00625 0.00000 0.03204 0.03202 -1.03251 D27 0.42935 0.00104 0.00000 -0.05448 -0.05450 0.37485 D28 0.10005 0.00252 0.00000 0.01472 0.01476 0.11481 D29 1.94331 0.00507 0.00000 0.03735 0.03734 1.98065 D30 -2.84600 -0.00014 0.00000 -0.04917 -0.04917 -2.89518 D31 0.02482 0.00049 0.00000 -0.00133 -0.00133 0.02349 D32 -3.12363 0.00041 0.00000 -0.00210 -0.00211 -3.12574 D33 -3.12991 0.00003 0.00000 0.00032 0.00032 -3.12958 D34 0.00482 -0.00005 0.00000 -0.00045 -0.00045 0.00437 D35 0.69872 -0.00006 0.00000 -0.00240 -0.00193 0.69679 D36 2.86935 0.00004 0.00000 0.00415 0.00392 2.87327 D37 -1.76694 -0.00062 0.00000 -0.01510 -0.01536 -1.78229 D38 -2.34284 0.00064 0.00000 -0.00308 -0.00282 -2.34566 Item Value Threshold Converged? Maximum Force 0.009720 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.116050 0.001800 NO RMS Displacement 0.035142 0.001200 NO Predicted change in Energy=-3.851730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538302 -1.117815 -0.273424 2 6 0 1.465252 -1.388945 0.506451 3 6 0 0.506376 -0.351225 0.877031 4 6 0 0.743050 0.999069 0.373087 5 6 0 1.901742 1.217479 -0.487915 6 6 0 2.764396 0.218150 -0.786204 7 1 0 -1.226529 0.047489 2.107764 8 1 0 3.257725 -1.891482 -0.542168 9 1 0 1.280009 -2.393016 0.886979 10 6 0 -0.648021 -0.677643 1.547335 11 6 0 -0.169473 1.997856 0.574691 12 1 0 2.048012 2.227083 -0.872923 13 1 0 3.636704 0.380665 -1.415552 14 1 0 -0.128949 2.934932 0.033145 15 16 0 -2.057663 -0.339112 -0.259471 16 8 0 -1.792575 -1.419461 -1.151600 17 8 0 -1.796822 1.081963 -0.396842 18 1 0 -0.919782 1.986111 1.357462 19 1 0 -0.854141 -1.696073 1.851355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353940 0.000000 3 C 2.457627 1.460697 0.000000 4 C 2.849931 2.498394 1.460571 0.000000 5 C 2.429982 2.823602 2.504187 1.459998 0.000000 6 C 1.448746 2.437516 2.861676 2.457565 1.353442 7 H 4.604557 3.445755 2.162553 2.791747 4.229953 8 H 1.090116 2.136611 3.457809 3.939108 3.392237 9 H 2.134473 1.089622 2.183465 3.472557 3.913126 10 C 3.696156 2.460754 1.374223 2.474935 3.772933 11 C 4.214114 3.761303 2.462998 1.367815 2.455210 12 H 3.433384 3.913814 3.476586 2.182540 1.090379 13 H 2.180913 3.397178 3.948487 3.457584 2.137957 14 H 4.861376 4.632645 3.451754 2.150234 2.710139 15 S 4.661488 3.754959 2.804653 3.167784 4.260522 16 O 4.429298 3.655612 3.246790 3.821434 4.587146 17 O 4.862876 4.190758 2.996915 2.655299 3.702166 18 H 4.924682 4.219432 2.779906 2.169852 3.457920 19 H 4.044471 2.698644 2.146842 3.464114 4.642829 6 7 8 9 10 6 C 0.000000 7 H 4.932713 0.000000 8 H 2.180247 5.557903 0.000000 9 H 3.438187 3.705282 2.491055 0.000000 10 C 4.229945 1.083775 4.592851 2.663808 0.000000 11 C 3.691473 2.696592 5.302831 4.634467 2.886753 12 H 2.134604 4.935356 4.305274 5.003238 4.643670 13 H 1.087847 6.014631 2.463550 4.306850 5.315786 14 H 4.052614 3.721028 5.924088 5.576847 3.951317 15 S 4.882647 2.538512 5.544649 4.083250 2.316516 16 O 4.856055 3.618812 5.108791 3.813710 3.023996 17 O 4.658592 2.769192 5.866084 4.815659 2.862829 18 H 4.614559 2.101262 6.007986 4.923128 2.684305 19 H 4.869782 1.801229 4.761784 2.443430 1.082641 11 12 13 14 15 11 C 0.000000 12 H 2.658077 0.000000 13 H 4.589484 2.495526 0.000000 14 H 1.083063 2.461944 4.775264 0.000000 15 S 3.118093 4.880394 5.854948 3.811158 0.000000 16 O 4.158437 5.303305 5.726010 4.809575 1.425945 17 O 2.104994 4.039888 5.572503 2.529858 1.451331 18 H 1.084357 3.720280 5.570335 1.810937 3.052196 19 H 3.967839 5.588858 5.929014 5.027723 2.783055 16 17 18 19 16 O 0.000000 17 O 2.612814 0.000000 18 H 4.319152 2.159691 0.000000 19 H 3.158308 3.696014 3.715739 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 2.511584 -1.174756 -0.227560 2 6 0 1.422268 -1.402218 0.543676 3 6 0 0.485907 -0.332926 0.880541 4 6 0 0.763560 1.000166 0.352295 5 6 0 1.938134 1.171071 -0.497858 6 6 0 2.778400 0.144101 -0.764485 7 1 0 -1.251350 0.135262 2.080280 8 1 0 3.214125 -1.971922 -0.471111 9 1 0 1.206486 -2.393142 0.942154 10 6 0 -0.684780 -0.615841 1.542310 11 6 0 -0.125365 2.025864 0.521630 12 1 0 2.115158 2.168426 -0.901433 13 1 0 3.662381 0.271244 -1.385632 14 1 0 -0.053962 2.950185 -0.038333 15 16 0 -2.062606 -0.278955 -0.289178 16 8 0 -1.814348 -1.383959 -1.155582 17 8 0 -1.763541 1.131854 -0.452088 18 1 0 -0.885424 2.049474 1.294665 19 1 0 -0.920848 -1.622167 1.864322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582263 0.8125755 0.6896044 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 341.1679128534 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts endo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.014105 0.003498 0.008860 Ang= 1.95 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) = -0.539859860220E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9998 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 0.000093543 0.000127973 -0.000101372 2 6 -0.000154404 0.000089600 0.000132423 3 6 0.000762877 0.000226074 -0.000209394 4 6 0.000626209 -0.000696588 -0.000126107 5 6 -0.000164904 0.000063368 0.000185958 6 6 0.000067195 -0.000184011 0.000005709 7 1 0.000125684 0.000064688 0.000276837 8 1 -0.000001895 -0.000001967 0.000000521 9 1 -0.000002788 -0.000004052 -0.000009261 10 6 -0.000484012 -0.000100969 0.000064011 11 6 -0.000863997 0.000096956 -0.000292950 12 1 0.000001531 -0.000002987 -0.000000889 13 1 -0.000007836 -0.000000713 -0.000001088 14 1 0.000164297 0.000231357 0.000097644 15 16 -0.000476572 -0.000414577 -0.000214334 16 8 0.000035828 -0.000119491 -0.000143075 17 8 0.000084954 0.000734742 -0.000105475 18 1 0.000045887 0.000008712 0.000175293 19 1 0.000148401 -0.000118115 0.000265546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863997 RMS 0.000271930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001594994 RMS 0.000351491 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.06819 0.00652 0.00803 0.00879 0.01099 Eigenvalues --- 0.01602 0.01697 0.01963 0.02273 0.02309 Eigenvalues --- 0.02630 0.02690 0.02865 0.03044 0.03274 Eigenvalues --- 0.03602 0.06345 0.07480 0.07934 0.08552 Eigenvalues --- 0.09444 0.10305 0.10800 0.10942 0.11156 Eigenvalues --- 0.11259 0.13729 0.14819 0.14976 0.16483 Eigenvalues --- 0.19089 0.21830 0.24609 0.26260 0.26353 Eigenvalues --- 0.26799 0.27186 0.27476 0.27969 0.28059 Eigenvalues --- 0.29598 0.40446 0.41395 0.43134 0.45971 Eigenvalues --- 0.48965 0.57562 0.63980 0.66963 0.70585 Eigenvalues --- 0.81447 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.68144 0.29231 -0.28592 0.24477 -0.21707 R19 R20 R7 A27 R9 1 0.18529 -0.16805 0.14839 -0.13418 0.12350 RFO step: Lambda0=2.773100648D-06 Lambda=-2.64851054D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00428061 RMS(Int)= 0.00000830 Iteration 2 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55858 0.00006 0.00000 0.00023 0.00023 2.55881 R2 2.73773 -0.00019 0.00000 -0.00030 -0.00030 2.73744 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76032 -0.00011 0.00000 -0.00032 -0.00032 2.76000 R5 2.05909 0.00000 0.00000 -0.00006 -0.00006 2.05903 R6 2.76008 -0.00001 0.00000 -0.00071 -0.00071 2.75937 R7 2.59690 0.00051 0.00000 0.00028 0.00028 2.59718 R8 2.75900 -0.00012 0.00000 -0.00084 -0.00084 2.75816 R9 2.58480 0.00100 0.00000 0.00154 0.00154 2.58633 R10 2.55763 0.00008 0.00000 0.00035 0.00035 2.55799 R11 2.06052 0.00000 0.00000 -0.00002 -0.00002 2.06050 R12 2.05573 -0.00001 0.00000 -0.00007 -0.00007 2.05566 R13 2.04804 0.00012 0.00000 -0.00011 -0.00011 2.04793 R14 2.04589 0.00016 0.00000 0.00014 0.00014 2.04604 R15 2.04669 0.00016 0.00000 0.00042 0.00042 2.04711 R16 3.97786 0.00032 0.00000 -0.00799 -0.00799 3.96987 R17 2.04914 0.00011 0.00000 0.00047 0.00047 2.04961 R18 2.69465 0.00019 0.00000 -0.00012 -0.00012 2.69452 R19 2.74262 0.00057 0.00000 0.00133 0.00133 2.74395 R20 4.08122 0.00007 0.00000 0.00028 0.00028 4.08150 A1 2.10857 -0.00004 0.00000 0.00007 0.00007 2.10863 A2 2.12106 0.00002 0.00000 -0.00014 -0.00014 2.12093 A3 2.05354 0.00002 0.00000 0.00007 0.00007 2.05361 A4 2.12249 0.00006 0.00000 -0.00022 -0.00022 2.12227 A5 2.11814 -0.00003 0.00000 0.00000 0.00000 2.11815 A6 2.04255 -0.00003 0.00000 0.00022 0.00022 2.04277 A7 2.05204 0.00000 0.00000 0.00002 0.00002 2.05206 A8 2.10185 -0.00021 0.00000 0.00055 0.00055 2.10240 A9 2.12235 0.00023 0.00000 -0.00046 -0.00046 2.12190 A10 2.06051 -0.00007 0.00000 0.00049 0.00049 2.06100 A11 2.11310 0.00058 0.00000 -0.00088 -0.00088 2.11222 A12 2.10266 -0.00049 0.00000 0.00062 0.00062 2.10329 A13 2.12393 0.00009 0.00000 -0.00025 -0.00025 2.12368 A14 2.04115 -0.00004 0.00000 0.00034 0.00034 2.04149 A15 2.11805 -0.00005 0.00000 -0.00009 -0.00009 2.11796 A16 2.09833 -0.00004 0.00000 -0.00008 -0.00008 2.09825 A17 2.05745 0.00002 0.00000 0.00016 0.00016 2.05761 A18 2.12738 0.00002 0.00000 -0.00008 -0.00008 2.12730 A19 2.14326 -0.00010 0.00000 -0.00022 -0.00022 2.14304 A20 2.11805 -0.00009 0.00000 -0.00038 -0.00038 2.11767 A21 1.96336 0.00003 0.00000 -0.00040 -0.00040 1.96296 A22 2.13308 -0.00009 0.00000 0.00009 0.00008 2.13316 A23 1.70118 0.00159 0.00000 0.00379 0.00379 1.70497 A24 2.16531 -0.00021 0.00000 -0.00149 -0.00150 2.16381 A25 1.74630 -0.00104 0.00000 0.00039 0.00039 1.74669 A26 1.97818 0.00022 0.00000 0.00039 0.00037 1.97855 A27 2.27735 -0.00009 0.00000 -0.00046 -0.00046 2.27689 A28 2.11916 0.00093 0.00000 -0.00109 -0.00109 2.11807 A29 1.98889 0.00061 0.00000 -0.00252 -0.00252 1.98637 D1 -0.01471 0.00008 0.00000 -0.00003 -0.00003 -0.01474 D2 3.12851 0.00015 0.00000 -0.00018 -0.00018 3.12833 D3 3.13234 -0.00001 0.00000 -0.00007 -0.00007 3.13226 D4 -0.00763 0.00005 0.00000 -0.00022 -0.00022 -0.00785 D5 0.00210 -0.00006 0.00000 -0.00044 -0.00044 0.00166 D6 -3.13215 -0.00007 0.00000 -0.00039 -0.00039 -3.13254 D7 3.13845 0.00003 0.00000 -0.00040 -0.00040 3.13804 D8 0.00419 0.00001 0.00000 -0.00035 -0.00035 0.00384 D9 0.00185 0.00005 0.00000 0.00097 0.00097 0.00283 D10 3.01910 0.00030 0.00000 0.00194 0.00194 3.02104 D11 -3.14130 -0.00002 0.00000 0.00112 0.00112 -3.14018 D12 -0.12405 0.00024 0.00000 0.00208 0.00208 -0.12197 D13 0.02222 -0.00019 0.00000 -0.00142 -0.00142 0.02080 D14 3.03839 0.00000 0.00000 0.00068 0.00068 3.03907 D15 -2.99348 -0.00041 0.00000 -0.00247 -0.00247 -2.99595 D16 0.02269 -0.00023 0.00000 -0.00037 -0.00037 0.02232 D17 2.79862 -0.00037 0.00000 -0.00067 -0.00067 2.79795 D18 0.04510 0.00012 0.00000 0.00258 0.00258 0.04768 D19 -0.47241 -0.00012 0.00000 0.00037 0.00037 -0.47204 D20 3.05725 0.00037 0.00000 0.00362 0.00362 3.06087 D21 -0.03546 0.00021 0.00000 0.00102 0.00102 -0.03444 D22 3.11714 0.00013 0.00000 0.00076 0.00076 3.11790 D23 -3.05241 -0.00006 0.00000 -0.00096 -0.00096 -3.05337 D24 0.10018 -0.00013 0.00000 -0.00122 -0.00122 0.09897 D25 -2.89834 -0.00076 0.00000 -0.00792 -0.00791 -2.90626 D26 -1.03251 -0.00095 0.00000 -0.00477 -0.00476 -1.03727 D27 0.37485 -0.00005 0.00000 0.00210 0.00209 0.37695 D28 0.11481 -0.00054 0.00000 -0.00578 -0.00578 0.10904 D29 1.98065 -0.00073 0.00000 -0.00263 -0.00263 1.97802 D30 -2.89518 0.00018 0.00000 0.00424 0.00423 -2.89094 D31 0.02349 -0.00008 0.00000 -0.00008 -0.00008 0.02341 D32 -3.12574 -0.00007 0.00000 -0.00013 -0.00013 -3.12588 D33 -3.12958 -0.00001 0.00000 0.00019 0.00019 -3.12939 D34 0.00437 0.00001 0.00000 0.00014 0.00014 0.00451 D35 0.69679 -0.00009 0.00000 0.00100 0.00100 0.69779 D36 2.87327 0.00001 0.00000 0.00236 0.00236 2.87564 D37 -1.78229 0.00006 0.00000 0.00075 0.00075 -1.78154 D38 -2.34566 -0.00009 0.00000 0.00110 0.00110 -2.34456 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.013940 0.001800 NO RMS Displacement 0.004275 0.001200 NO Predicted change in Energy=-1.185514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539997 -1.118014 -0.272197 2 6 0 1.467117 -1.389688 0.507936 3 6 0 0.507336 -0.352620 0.877340 4 6 0 0.742014 0.996785 0.371182 5 6 0 1.900420 1.216186 -0.489199 6 6 0 2.764643 0.217568 -0.786166 7 1 0 -1.224070 0.047526 2.109645 8 1 0 3.260259 -1.891190 -0.540087 9 1 0 1.282914 -2.393630 0.889221 10 6 0 -0.646057 -0.678478 1.549944 11 6 0 -0.172491 1.994809 0.573107 12 1 0 2.045521 2.225528 -0.875300 13 1 0 3.636947 0.380686 -1.415301 14 1 0 -0.130219 2.934374 0.035576 15 16 0 -2.061863 -0.334108 -0.265120 16 8 0 -1.797193 -1.413063 -1.158955 17 8 0 -1.798207 1.087406 -0.399976 18 1 0 -0.920062 1.982062 1.358819 19 1 0 -0.849393 -1.696112 1.858732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354062 0.000000 3 C 2.457432 1.460530 0.000000 4 C 2.849395 2.497945 1.460194 0.000000 5 C 2.429945 2.823580 2.503850 1.459553 0.000000 6 C 1.448588 2.437528 2.861434 2.457166 1.353628 7 H 4.604330 3.445800 2.162512 2.790848 4.228734 8 H 1.090112 2.136636 3.457583 3.938575 3.392276 9 H 2.134560 1.089591 2.183434 3.472154 3.913071 10 C 3.696529 2.461119 1.374371 2.474415 3.772585 11 C 4.214475 3.761301 2.462752 1.368629 2.455954 12 H 3.433295 3.913781 3.476293 2.182351 1.090367 13 H 2.180845 3.397238 3.948215 3.457128 2.138048 14 H 4.862779 4.633801 3.452445 2.151202 2.711283 15 S 4.668155 3.763717 2.811822 3.168262 4.260671 16 O 4.436734 3.665350 3.252982 3.820505 4.586270 17 O 4.868286 4.197932 3.003455 2.656241 3.701944 18 H 4.923686 4.217976 2.778494 2.169952 3.457869 19 H 4.045123 2.699030 2.146815 3.463680 4.642815 6 7 8 9 10 6 C 0.000000 7 H 4.931984 0.000000 8 H 2.180149 5.557779 0.000000 9 H 3.438139 3.705894 2.491036 0.000000 10 C 4.230034 1.083718 4.593278 2.664439 0.000000 11 C 3.692285 2.694194 5.303203 4.634278 2.885297 12 H 2.134710 4.933946 4.305267 5.003172 4.643237 13 H 1.087810 6.013794 2.463598 4.306869 5.315884 14 H 4.054198 3.719161 5.925605 5.577928 3.951214 15 S 4.885796 2.546969 5.552035 4.094102 2.327564 16 O 4.858835 3.625678 5.117560 3.826695 3.033622 17 O 4.661047 2.776541 5.871945 4.824204 2.871930 18 H 4.614266 2.097282 6.006913 4.921413 2.681432 19 H 4.870207 1.801003 4.762523 2.444017 1.082716 11 12 13 14 15 11 C 0.000000 12 H 2.659078 0.000000 13 H 4.590314 2.495532 0.000000 14 H 1.083286 2.462926 4.776809 0.000000 15 S 3.113874 4.877978 5.857498 3.808496 0.000000 16 O 4.153708 5.299647 5.728274 4.806861 1.425881 17 O 2.100767 4.036768 5.574157 2.526495 1.452035 18 H 1.084604 3.720920 5.570141 1.811552 3.050497 19 H 3.966601 5.588803 5.929555 5.028171 2.799264 16 17 18 19 16 O 0.000000 17 O 2.613120 0.000000 18 H 4.316876 2.159839 0.000000 19 H 3.175669 3.708096 3.712663 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 2.517083 -1.168775 -0.232055 2 6 0 1.430071 -1.401462 0.541086 3 6 0 0.490546 -0.336138 0.880974 4 6 0 0.761514 0.997985 0.352905 5 6 0 1.933669 1.174989 -0.498574 6 6 0 2.777787 0.151614 -0.767791 7 1 0 -1.244104 0.126071 2.086715 8 1 0 3.222163 -1.962986 -0.477890 9 1 0 1.218823 -2.393729 0.938565 10 6 0 -0.677066 -0.623137 1.546715 11 6 0 -0.131882 2.020156 0.526561 12 1 0 2.106003 2.173456 -0.901396 13 1 0 3.660198 0.283155 -1.390189 14 1 0 -0.062351 2.948421 -0.027512 15 16 0 -2.065355 -0.280177 -0.289745 16 8 0 -1.816149 -1.381215 -1.160806 17 8 0 -1.767676 1.132223 -0.447592 18 1 0 -0.887794 2.038972 1.304127 19 1 0 -0.906992 -1.629993 1.871753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573691 0.8106494 0.6890599 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 341.0630226577 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts endo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001455 -0.000618 -0.000975 Ang= -0.21 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) = -0.540783334560E-02 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9998 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 -0.000007170 -0.000007390 0.000007706 2 6 0.000010992 -0.000011329 -0.000014130 3 6 -0.000101982 -0.000019885 -0.000003510 4 6 -0.000005202 0.000070756 0.000024110 5 6 0.000005996 -0.000008137 -0.000008781 6 6 -0.000004407 0.000011008 -0.000000731 7 1 -0.000027488 -0.000022408 -0.000049787 8 1 -0.000000028 -0.000000061 0.000000086 9 1 0.000000784 0.000001080 0.000001795 10 6 0.000036837 0.000034387 -0.000043497 11 6 -0.000032510 -0.000018378 -0.000015652 12 1 0.000000619 -0.000000128 -0.000000074 13 1 0.000000337 0.000000533 0.000000442 14 1 0.000018427 -0.000014862 -0.000012328 15 16 0.000103219 0.000002864 0.000096561 16 8 -0.000001919 0.000016491 0.000027493 17 8 0.000032583 -0.000065418 0.000057812 18 1 0.000012313 0.000004169 -0.000008079 19 1 -0.000041401 0.000026708 -0.000059437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103219 RMS 0.000033450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000446473 RMS 0.000098107 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.08053 0.00587 0.00804 0.00863 0.01100 Eigenvalues --- 0.01532 0.01677 0.01920 0.02241 0.02287 Eigenvalues --- 0.02465 0.02705 0.02859 0.03039 0.03223 Eigenvalues --- 0.03543 0.06311 0.07660 0.07968 0.08554 Eigenvalues --- 0.09516 0.10305 0.10800 0.10942 0.11156 Eigenvalues --- 0.11259 0.13727 0.14820 0.14992 0.16485 Eigenvalues --- 0.19143 0.22815 0.25014 0.26260 0.26357 Eigenvalues --- 0.26810 0.27187 0.27483 0.28020 0.28064 Eigenvalues --- 0.29680 0.40468 0.41511 0.43301 0.45969 Eigenvalues --- 0.49284 0.58436 0.63980 0.66966 0.70628 Eigenvalues --- 0.83161 Eigenvectors required to have negative eigenvalues: R16 D27 D30 D19 D17 1 -0.69784 0.28471 0.26044 -0.24915 -0.18954 R19 R20 R7 A29 A27 1 0.18604 -0.14998 0.14423 -0.13423 -0.12732 RFO step: Lambda0=9.942275239D-07 Lambda=-1.81942870D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108071 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55881 0.00000 0.00000 -0.00006 -0.00006 2.55875 R2 2.73744 0.00003 0.00000 0.00008 0.00008 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76000 0.00001 0.00000 0.00009 0.00009 2.76009 R5 2.05903 0.00000 0.00000 0.00002 0.00002 2.05904 R6 2.75937 -0.00006 0.00000 0.00022 0.00022 2.75959 R7 2.59718 -0.00006 0.00000 -0.00012 -0.00012 2.59706 R8 2.75816 0.00000 0.00000 0.00018 0.00018 2.75833 R9 2.58633 -0.00012 0.00000 -0.00031 -0.00031 2.58602 R10 2.55799 0.00000 0.00000 -0.00008 -0.00008 2.55790 R11 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05566 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.04793 -0.00003 0.00000 0.00002 0.00002 2.04795 R14 2.04604 -0.00003 0.00000 -0.00001 -0.00001 2.04602 R15 2.04711 -0.00001 0.00000 -0.00002 -0.00002 2.04710 R16 3.96987 -0.00013 0.00000 0.00358 0.00358 3.97346 R17 2.04961 -0.00001 0.00000 -0.00012 -0.00012 2.04949 R18 2.69452 -0.00003 0.00000 0.00000 0.00000 2.69452 R19 2.74395 -0.00003 0.00000 -0.00035 -0.00035 2.74360 R20 4.08150 -0.00003 0.00000 0.00007 0.00007 4.08157 A1 2.10863 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12093 0.00000 0.00000 0.00003 0.00003 2.12096 A3 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05360 A4 2.12227 -0.00002 0.00000 0.00006 0.00006 2.12233 A5 2.11815 0.00001 0.00000 -0.00001 -0.00001 2.11814 A6 2.04277 0.00001 0.00000 -0.00005 -0.00005 2.04272 A7 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 A8 2.10240 0.00007 0.00000 -0.00015 -0.00015 2.10224 A9 2.12190 -0.00010 0.00000 0.00017 0.00017 2.12207 A10 2.06100 0.00003 0.00000 -0.00013 -0.00013 2.06088 A11 2.11222 -0.00020 0.00000 0.00022 0.00022 2.11244 A12 2.10329 0.00017 0.00000 -0.00012 -0.00012 2.10316 A13 2.12368 -0.00003 0.00000 0.00008 0.00008 2.12376 A14 2.04149 0.00001 0.00000 -0.00008 -0.00008 2.04141 A15 2.11796 0.00001 0.00000 0.00000 0.00000 2.11796 A16 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05761 0.00000 0.00000 -0.00003 -0.00003 2.05758 A18 2.12730 0.00000 0.00000 0.00002 0.00002 2.12732 A19 2.14304 0.00003 0.00000 0.00011 0.00011 2.14315 A20 2.11767 0.00002 0.00000 0.00016 0.00016 2.11783 A21 1.96296 -0.00002 0.00000 0.00003 0.00003 1.96299 A22 2.13316 0.00000 0.00000 -0.00019 -0.00019 2.13296 A23 1.70497 -0.00045 0.00000 -0.00068 -0.00068 1.70430 A24 2.16381 0.00005 0.00000 0.00034 0.00033 2.16415 A25 1.74669 0.00035 0.00000 0.00104 0.00104 1.74772 A26 1.97855 -0.00004 0.00000 0.00003 0.00003 1.97858 A27 2.27689 0.00002 0.00000 0.00021 0.00021 2.27709 A28 2.11807 -0.00027 0.00000 0.00020 0.00020 2.11826 A29 1.98637 -0.00019 0.00000 0.00068 0.00068 1.98705 D1 -0.01474 -0.00002 0.00000 0.00005 0.00005 -0.01469 D2 3.12833 -0.00004 0.00000 0.00011 0.00011 3.12844 D3 3.13226 0.00000 0.00000 0.00002 0.00002 3.13228 D4 -0.00785 -0.00002 0.00000 0.00008 0.00008 -0.00777 D5 0.00166 0.00002 0.00000 -0.00003 -0.00003 0.00163 D6 -3.13254 0.00002 0.00000 -0.00005 -0.00005 -3.13259 D7 3.13804 -0.00001 0.00000 0.00000 0.00000 3.13805 D8 0.00384 0.00000 0.00000 -0.00002 -0.00002 0.00383 D9 0.00283 -0.00001 0.00000 0.00002 0.00002 0.00285 D10 3.02104 -0.00009 0.00000 0.00011 0.00011 3.02114 D11 -3.14018 0.00001 0.00000 -0.00003 -0.00003 -3.14022 D12 -0.12197 -0.00007 0.00000 0.00005 0.00005 -0.12193 D13 0.02080 0.00005 0.00000 -0.00012 -0.00012 0.02068 D14 3.03907 0.00000 0.00000 -0.00042 -0.00042 3.03865 D15 -2.99595 0.00012 0.00000 -0.00018 -0.00018 -2.99613 D16 0.02232 0.00007 0.00000 -0.00048 -0.00048 0.02184 D17 2.79795 0.00008 0.00000 0.00043 0.00043 2.79838 D18 0.04768 -0.00002 0.00000 -0.00053 -0.00053 0.04715 D19 -0.47204 0.00001 0.00000 0.00050 0.00050 -0.47154 D20 3.06087 -0.00010 0.00000 -0.00046 -0.00046 3.06041 D21 -0.03444 -0.00006 0.00000 0.00015 0.00015 -0.03429 D22 3.11790 -0.00004 0.00000 0.00014 0.00014 3.11803 D23 -3.05337 0.00002 0.00000 0.00042 0.00042 -3.05295 D24 0.09897 0.00004 0.00000 0.00041 0.00041 0.09938 D25 -2.90626 0.00018 0.00000 0.00073 0.00073 -2.90552 D26 -1.03727 0.00030 0.00000 0.00147 0.00147 -1.03580 D27 0.37695 0.00006 0.00000 -0.00083 -0.00083 0.37611 D28 0.10904 0.00012 0.00000 0.00042 0.00042 0.10946 D29 1.97802 0.00024 0.00000 0.00116 0.00116 1.97918 D30 -2.89094 0.00000 0.00000 -0.00114 -0.00114 -2.89209 D31 0.02341 0.00002 0.00000 -0.00007 -0.00007 0.02334 D32 -3.12588 0.00002 0.00000 -0.00005 -0.00005 -3.12593 D33 -3.12939 0.00000 0.00000 -0.00006 -0.00006 -3.12946 D34 0.00451 0.00000 0.00000 -0.00004 -0.00004 0.00447 D35 0.69779 0.00003 0.00000 -0.00054 -0.00054 0.69725 D36 2.87564 0.00000 0.00000 -0.00065 -0.00065 2.87498 D37 -1.78154 -0.00001 0.00000 0.00005 0.00005 -1.78149 D38 -2.34456 0.00003 0.00000 0.00004 0.00004 -2.34452 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.003732 0.001800 NO RMS Displacement 0.001081 0.001200 YES Predicted change in Energy=-4.125928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539645 -1.117958 -0.272604 2 6 0 1.466635 -1.389525 0.507330 3 6 0 0.507144 -0.352265 0.877128 4 6 0 0.742309 0.997375 0.371479 5 6 0 1.901029 1.216602 -0.488681 6 6 0 2.764851 0.217797 -0.785991 7 1 0 -1.224385 0.047666 2.109355 8 1 0 3.259643 -1.891284 -0.540779 9 1 0 1.282062 -2.393545 0.888258 10 6 0 -0.646224 -0.678197 1.549606 11 6 0 -0.171813 1.995572 0.573171 12 1 0 2.046601 2.226066 -0.874299 13 1 0 3.637294 0.380824 -1.414968 14 1 0 -0.129150 2.934913 0.035300 15 16 0 -2.061718 -0.335665 -0.263917 16 8 0 -1.796995 -1.415038 -1.157233 17 8 0 -1.798898 1.085749 -0.399458 18 1 0 -0.920328 1.982897 1.357899 19 1 0 -0.850090 -1.695956 1.857607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457485 1.460577 0.000000 4 C 2.849543 2.498079 1.460312 0.000000 5 C 2.429957 2.823586 2.503936 1.459647 0.000000 6 C 1.448629 2.437526 2.861499 2.457266 1.353585 7 H 4.604383 3.445808 2.162527 2.791065 4.228998 8 H 1.090113 2.136626 3.457642 3.938722 3.392270 9 H 2.134534 1.089600 2.183448 3.472280 3.913086 10 C 3.696431 2.460996 1.374306 2.474581 3.772715 11 C 4.214429 3.761347 2.462866 1.368464 2.455809 12 H 3.433312 3.913792 3.476380 2.182389 1.090372 13 H 2.180866 3.397224 3.948286 3.457234 2.138024 14 H 4.862411 4.633585 3.452402 2.150933 2.710863 15 S 4.667398 3.762276 2.810927 3.169115 4.261856 16 O 4.435907 3.663701 3.252256 3.821617 4.587796 17 O 4.867789 4.196779 3.002563 2.657044 3.703315 18 H 4.923948 4.218328 2.778812 2.169940 3.457907 19 H 4.045020 2.698956 2.146842 3.463862 4.642921 6 7 8 9 10 6 C 0.000000 7 H 4.932138 0.000000 8 H 2.180176 5.557809 0.000000 9 H 3.438151 3.705788 2.491032 0.000000 10 C 4.230042 1.083728 4.593156 2.664223 0.000000 11 C 3.692126 2.694830 5.303151 4.634368 2.885747 12 H 2.134673 4.934265 4.305262 5.003192 4.643422 13 H 1.087817 6.013965 2.463595 4.306865 5.315897 14 H 4.053700 3.719871 5.925197 5.577770 3.951589 15 S 4.886170 2.545681 5.550989 4.091850 2.325902 16 O 4.859467 3.624635 5.116289 3.823885 3.032191 17 O 4.661604 2.775216 5.871246 4.822448 2.870368 18 H 4.614367 2.098155 6.007196 4.921821 2.682034 19 H 4.870201 1.801025 4.762385 2.443837 1.082709 11 12 13 14 15 11 C 0.000000 12 H 2.658882 0.000000 13 H 4.590142 2.495506 0.000000 14 H 1.083276 2.462463 4.776270 0.000000 15 S 3.115626 4.879889 5.858073 3.810647 0.000000 16 O 4.155451 5.301974 5.729140 4.808941 1.425881 17 O 2.102663 4.039017 5.574976 2.529126 1.451848 18 H 1.084543 3.720820 5.570220 1.811509 3.051031 19 H 3.967015 5.588952 5.929534 5.028469 2.796301 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 4.317452 2.159876 0.000000 19 H 3.172507 3.705733 3.713300 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 2.515806 -1.170644 -0.231209 2 6 0 1.428196 -1.401806 0.541491 3 6 0 0.489757 -0.335268 0.880775 4 6 0 0.762547 0.998524 0.352479 5 6 0 1.935463 1.173810 -0.498469 6 6 0 2.778393 0.149358 -0.767091 7 1 0 -1.245047 0.128973 2.085538 8 1 0 3.220024 -1.965763 -0.476583 9 1 0 1.215584 -2.393717 0.939155 10 6 0 -0.678311 -0.620924 1.546158 11 6 0 -0.129640 2.021731 0.524947 12 1 0 2.109267 2.171997 -0.901367 13 1 0 3.661272 0.279658 -1.389098 14 1 0 -0.058725 2.949350 -0.030012 15 16 0 -2.065404 -0.279732 -0.289429 16 8 0 -1.816801 -1.381937 -1.159186 17 8 0 -1.767285 1.132220 -0.448745 18 1 0 -0.886742 2.041759 1.301239 19 1 0 -0.909742 -1.627505 1.870953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574904 0.8107761 0.6889291 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 341.0649439644 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts endo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000420 0.000079 0.000314 Ang= 0.06 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) = -0.540824953947E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9998 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 0.000001376 0.000002256 -0.000000411 2 6 -0.000001643 -0.000000418 0.000000492 3 6 -0.000002278 0.000001248 -0.000003780 4 6 0.000014660 -0.000006208 0.000001493 5 6 -0.000003309 0.000001307 0.000004378 6 6 0.000000970 -0.000003273 -0.000000104 7 1 -0.000000658 -0.000002762 -0.000003912 8 1 -0.000000169 -0.000000060 -0.000000085 9 1 -0.000000673 -0.000000134 -0.000001148 10 6 -0.000004487 0.000006357 -0.000006442 11 6 -0.000039803 -0.000009288 -0.000021713 12 1 0.000000061 -0.000000211 -0.000000251 13 1 -0.000000043 0.000000144 0.000000329 14 1 0.000012101 0.000006071 0.000005542 15 16 0.000009595 -0.000016288 0.000013989 16 8 0.000000634 0.000001978 0.000003377 17 8 0.000009665 0.000016552 0.000006309 18 1 0.000005236 -0.000000515 0.000004857 19 1 -0.000001235 0.000003244 -0.000002920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039803 RMS 0.000008231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000042436 RMS 0.000010738 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.06485 0.00399 0.00798 0.00853 0.01096 Eigenvalues --- 0.01339 0.01701 0.01850 0.02209 0.02282 Eigenvalues --- 0.02427 0.02695 0.02791 0.03038 0.03141 Eigenvalues --- 0.03535 0.06266 0.07665 0.07946 0.08552 Eigenvalues --- 0.09519 0.10304 0.10800 0.10942 0.11155 Eigenvalues --- 0.11260 0.13730 0.14820 0.14985 0.16484 Eigenvalues --- 0.19142 0.22596 0.24884 0.26260 0.26355 Eigenvalues --- 0.26804 0.27183 0.27482 0.28011 0.28061 Eigenvalues --- 0.29615 0.40461 0.41516 0.43272 0.45959 Eigenvalues --- 0.49297 0.58452 0.63980 0.66962 0.70628 Eigenvalues --- 0.83231 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.65686 -0.28293 0.27023 0.25827 -0.22257 R19 D18 R20 R7 A27 1 0.18540 0.15593 -0.15289 0.14720 -0.14543 RFO step: Lambda0=3.714606775D-08 Lambda=-4.75794819D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043706 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 -0.00002 -0.00002 2.55873 R2 2.73751 0.00000 0.00000 0.00003 0.00003 2.73754 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00003 0.00003 2.76012 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00001 0.00000 0.00006 0.00006 2.75965 R7 2.59706 0.00000 0.00000 -0.00007 -0.00007 2.59699 R8 2.75833 0.00000 0.00000 0.00002 0.00002 2.75836 R9 2.58602 0.00000 0.00000 -0.00007 -0.00007 2.58595 R10 2.55790 0.00000 0.00000 -0.00002 -0.00002 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R14 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04709 R16 3.97346 -0.00002 0.00000 0.00092 0.00092 3.97438 R17 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R18 2.69452 0.00000 0.00000 -0.00002 -0.00002 2.69451 R19 2.74360 0.00001 0.00000 -0.00006 -0.00006 2.74353 R20 4.08157 0.00000 0.00000 -0.00003 -0.00003 4.08154 A1 2.10862 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05204 A8 2.10224 0.00001 0.00000 0.00001 0.00001 2.10225 A9 2.12207 -0.00001 0.00000 0.00002 0.00002 2.12208 A10 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11244 -0.00002 0.00000 -0.00002 -0.00002 2.11242 A12 2.10316 0.00002 0.00000 0.00004 0.00004 2.10320 A13 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05756 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14315 0.00000 0.00000 0.00005 0.00005 2.14320 A20 2.11783 0.00000 0.00000 0.00005 0.00005 2.11788 A21 1.96299 0.00000 0.00000 -0.00001 -0.00001 1.96298 A22 2.13296 0.00000 0.00000 -0.00002 -0.00002 2.13294 A23 1.70430 -0.00004 0.00000 -0.00007 -0.00007 1.70423 A24 2.16415 0.00000 0.00000 0.00000 0.00000 2.16415 A25 1.74772 0.00004 0.00000 0.00074 0.00074 1.74846 A26 1.97858 0.00000 0.00000 -0.00001 -0.00001 1.97857 A27 2.27709 0.00000 0.00000 0.00006 0.00006 2.27716 A28 2.11826 -0.00003 0.00000 -0.00017 -0.00017 2.11810 A29 1.98705 -0.00003 0.00000 -0.00021 -0.00021 1.98685 D1 -0.01469 0.00000 0.00000 -0.00008 -0.00008 -0.01477 D2 3.12844 0.00000 0.00000 -0.00014 -0.00014 3.12831 D3 3.13228 0.00000 0.00000 -0.00003 -0.00003 3.13225 D4 -0.00777 0.00000 0.00000 -0.00009 -0.00009 -0.00785 D5 0.00163 0.00000 0.00000 -0.00016 -0.00016 0.00148 D6 -3.13259 0.00000 0.00000 -0.00013 -0.00013 -3.13272 D7 3.13805 0.00000 0.00000 -0.00021 -0.00021 3.13784 D8 0.00383 0.00000 0.00000 -0.00018 -0.00018 0.00365 D9 0.00285 0.00000 0.00000 0.00039 0.00039 0.00325 D10 3.02114 -0.00001 0.00000 0.00052 0.00052 3.02166 D11 -3.14022 0.00000 0.00000 0.00045 0.00045 -3.13977 D12 -0.12193 -0.00001 0.00000 0.00057 0.00057 -0.12136 D13 0.02068 0.00000 0.00000 -0.00046 -0.00046 0.02022 D14 3.03865 0.00000 0.00000 -0.00030 -0.00030 3.03835 D15 -2.99613 0.00001 0.00000 -0.00059 -0.00059 -2.99671 D16 0.02184 0.00001 0.00000 -0.00042 -0.00042 0.02142 D17 2.79838 0.00001 0.00000 0.00037 0.00037 2.79875 D18 0.04715 0.00000 0.00000 0.00011 0.00011 0.04726 D19 -0.47154 0.00000 0.00000 0.00049 0.00049 -0.47105 D20 3.06041 -0.00001 0.00000 0.00024 0.00024 3.06065 D21 -0.03429 -0.00001 0.00000 0.00025 0.00025 -0.03404 D22 3.11803 0.00000 0.00000 0.00022 0.00022 3.11825 D23 -3.05295 0.00000 0.00000 0.00009 0.00009 -3.05286 D24 0.09938 0.00000 0.00000 0.00006 0.00006 0.09944 D25 -2.90552 0.00001 0.00000 -0.00065 -0.00065 -2.90618 D26 -1.03580 0.00003 0.00000 0.00020 0.00020 -1.03560 D27 0.37611 0.00001 0.00000 -0.00036 -0.00036 0.37575 D28 0.10946 0.00000 0.00000 -0.00049 -0.00049 0.10898 D29 1.97918 0.00002 0.00000 0.00036 0.00036 1.97955 D30 -2.89209 0.00001 0.00000 -0.00020 -0.00020 -2.89228 D31 0.02334 0.00000 0.00000 0.00007 0.00007 0.02341 D32 -3.12593 0.00000 0.00000 0.00004 0.00004 -3.12588 D33 -3.12946 0.00000 0.00000 0.00010 0.00010 -3.12936 D34 0.00447 0.00000 0.00000 0.00007 0.00007 0.00454 D35 0.69725 0.00000 0.00000 0.00019 0.00019 0.69744 D36 2.87498 0.00000 0.00000 0.00036 0.00036 2.87534 D37 -1.78149 0.00000 0.00000 -0.00016 -0.00016 -1.78165 D38 -2.34452 0.00000 0.00000 -0.00003 -0.00003 -2.34455 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001433 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-5.216583D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,17) 2.1027 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5219 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3606 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5739 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5855 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0795 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0337 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5024 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9644 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2218 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8904 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7937 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3427 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4713 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2099 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6491 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9965 -DE/DX = 0.0 ! ! A25 A(14,11,17) 100.1372 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3643 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4679 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.3676 -DE/DX = 0.0 ! ! A29 A(15,17,18) 113.8497 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8416 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2466 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4667 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0936 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4841 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7969 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2192 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1634 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.0988 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9212 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9858 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1849 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.1018 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6654 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2516 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3354 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7013 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0173 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3486 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9648 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6502 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9209 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6941 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4743 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -59.3471 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5497 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2717 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 113.3988 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7043 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3372 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1024 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3046 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2558 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 39.9498 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) 164.7243 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) -102.0718 -DE/DX = 0.0 ! ! D38 D(16,15,17,18) -134.3309 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539645 -1.117958 -0.272604 2 6 0 1.466635 -1.389525 0.507330 3 6 0 0.507144 -0.352265 0.877128 4 6 0 0.742309 0.997375 0.371479 5 6 0 1.901029 1.216602 -0.488681 6 6 0 2.764851 0.217797 -0.785991 7 1 0 -1.224385 0.047666 2.109355 8 1 0 3.259643 -1.891284 -0.540779 9 1 0 1.282062 -2.393545 0.888258 10 6 0 -0.646224 -0.678197 1.549606 11 6 0 -0.171813 1.995572 0.573171 12 1 0 2.046601 2.226066 -0.874299 13 1 0 3.637294 0.380824 -1.414968 14 1 0 -0.129150 2.934913 0.035300 15 16 0 -2.061718 -0.335665 -0.263917 16 8 0 -1.796995 -1.415038 -1.157233 17 8 0 -1.798898 1.085749 -0.399458 18 1 0 -0.920328 1.982897 1.357899 19 1 0 -0.850090 -1.695956 1.857607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457485 1.460577 0.000000 4 C 2.849543 2.498079 1.460312 0.000000 5 C 2.429957 2.823586 2.503936 1.459647 0.000000 6 C 1.448629 2.437526 2.861499 2.457266 1.353585 7 H 4.604383 3.445808 2.162527 2.791065 4.228998 8 H 1.090113 2.136626 3.457642 3.938722 3.392270 9 H 2.134534 1.089600 2.183448 3.472280 3.913086 10 C 3.696431 2.460996 1.374306 2.474581 3.772715 11 C 4.214429 3.761347 2.462866 1.368464 2.455809 12 H 3.433312 3.913792 3.476380 2.182389 1.090372 13 H 2.180866 3.397224 3.948286 3.457234 2.138024 14 H 4.862411 4.633585 3.452402 2.150933 2.710863 15 S 4.667398 3.762276 2.810927 3.169115 4.261856 16 O 4.435907 3.663701 3.252256 3.821617 4.587796 17 O 4.867789 4.196779 3.002563 2.657044 3.703315 18 H 4.923948 4.218328 2.778812 2.169940 3.457907 19 H 4.045020 2.698956 2.146842 3.463862 4.642921 6 7 8 9 10 6 C 0.000000 7 H 4.932138 0.000000 8 H 2.180176 5.557809 0.000000 9 H 3.438151 3.705788 2.491032 0.000000 10 C 4.230042 1.083728 4.593156 2.664223 0.000000 11 C 3.692126 2.694830 5.303151 4.634368 2.885747 12 H 2.134673 4.934265 4.305262 5.003192 4.643422 13 H 1.087817 6.013965 2.463595 4.306865 5.315897 14 H 4.053700 3.719871 5.925197 5.577770 3.951589 15 S 4.886170 2.545681 5.550989 4.091850 2.325902 16 O 4.859467 3.624635 5.116289 3.823885 3.032191 17 O 4.661604 2.775216 5.871246 4.822448 2.870368 18 H 4.614367 2.098155 6.007196 4.921821 2.682034 19 H 4.870201 1.801025 4.762385 2.443837 1.082709 11 12 13 14 15 11 C 0.000000 12 H 2.658882 0.000000 13 H 4.590142 2.495506 0.000000 14 H 1.083276 2.462463 4.776270 0.000000 15 S 3.115626 4.879889 5.858073 3.810647 0.000000 16 O 4.155451 5.301974 5.729140 4.808941 1.425881 17 O 2.102663 4.039017 5.574976 2.529126 1.451848 18 H 1.084543 3.720820 5.570220 1.811509 3.051031 19 H 3.967015 5.588952 5.929534 5.028469 2.796301 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 4.317452 2.159876 0.000000 19 H 3.172507 3.705733 3.713300 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 2.515806 -1.170644 -0.231209 2 6 0 1.428196 -1.401806 0.541491 3 6 0 0.489757 -0.335268 0.880775 4 6 0 0.762547 0.998524 0.352479 5 6 0 1.935463 1.173810 -0.498469 6 6 0 2.778393 0.149358 -0.767091 7 1 0 -1.245047 0.128973 2.085538 8 1 0 3.220024 -1.965763 -0.476583 9 1 0 1.215584 -2.393717 0.939155 10 6 0 -0.678311 -0.620924 1.546158 11 6 0 -0.129640 2.021731 0.524947 12 1 0 2.109267 2.171997 -0.901367 13 1 0 3.661272 0.279658 -1.389098 14 1 0 -0.058725 2.949350 -0.030012 15 16 0 -2.065404 -0.279732 -0.289429 16 8 0 -1.816801 -1.381937 -1.159186 17 8 0 -1.767285 1.132220 -0.448745 18 1 0 -0.886742 2.041759 1.301239 19 1 0 -0.909742 -1.627505 1.870953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574904 0.8107761 0.6889291 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 1 1 C 1S 0.01745 0.28018 -0.16937 0.37493 -0.15792 2 1PX -0.00948 -0.07615 0.03873 -0.01538 0.08767 3 1PY 0.00541 0.07246 -0.03900 0.06647 0.07891 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07871 5 2 C 1S 0.03679 0.30298 -0.16232 0.15004 -0.36706 6 1PX -0.01454 0.00721 -0.01903 0.15420 0.04006 7 1PY 0.01570 0.10460 -0.04556 -0.00648 -0.01962 8 1PZ 0.00064 -0.03301 0.02464 -0.09604 -0.01962 9 3 C 1S 0.09724 0.38046 -0.12676 -0.27194 -0.31002 10 1PX -0.03425 0.03685 -0.04715 0.15042 0.04021 11 1PY 0.00677 0.03572 0.01151 -0.08261 0.18562 12 1PZ -0.00917 -0.04393 0.02570 -0.06010 -0.06058 13 4 C 1S 0.06819 0.38383 -0.10967 -0.27895 0.29201 14 1PX -0.02353 0.01062 -0.04873 0.16611 0.03748 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19156 16 1PZ 0.00482 -0.00586 0.01389 -0.08309 -0.08857 17 5 C 1S 0.02355 0.30725 -0.15147 0.14482 0.38242 18 1PX -0.01037 -0.03226 -0.00481 0.13183 -0.03102 19 1PY -0.00767 -0.09034 0.05329 -0.10973 0.01346 20 1PZ 0.00674 0.04648 -0.01384 -0.05440 0.01745 21 6 C 1S 0.01505 0.27693 -0.16404 0.36623 0.17680 22 1PX -0.00851 -0.09259 0.04629 -0.03899 -0.04932 23 1PY -0.00031 -0.00296 0.00637 -0.04772 0.13496 24 1PZ 0.00494 0.06169 -0.03271 0.03948 -0.00471 25 7 H 1S 0.04545 0.07304 0.00804 -0.13943 -0.09546 26 8 H 1S 0.00366 0.08044 -0.05200 0.14334 -0.06409 27 9 H 1S 0.01326 0.09188 -0.05033 0.03756 -0.16769 28 10 C 1S 0.09885 0.18261 -0.02664 -0.30861 -0.30691 29 1PX -0.00115 0.08344 -0.03499 -0.07194 -0.09606 30 1PY 0.01572 0.03647 0.01516 -0.05436 0.02749 31 1PZ -0.04585 -0.04852 0.01270 0.04138 0.04127 32 11 C 1S 0.04407 0.20570 -0.00358 -0.33853 0.31393 33 1PX -0.00053 0.05323 -0.03964 -0.04413 0.08907 34 1PY -0.02948 -0.08542 0.00443 0.08566 -0.03166 35 1PZ -0.00118 -0.00998 0.00107 -0.01453 -0.04010 36 12 H 1S 0.00664 0.09597 -0.04540 0.03479 0.17745 37 13 H 1S 0.00299 0.07872 -0.04975 0.13846 0.07089 38 14 H 1S 0.01079 0.06885 -0.00172 -0.11762 0.14623 39 15 S 1S 0.62511 -0.05902 0.05843 0.03923 -0.00587 40 1PX 0.12199 0.02337 0.01395 -0.03445 -0.01737 41 1PY 0.01084 0.16721 0.42117 0.08146 -0.00053 42 1PZ -0.18347 0.09984 0.09845 -0.05420 -0.04741 43 1D 0 -0.02556 -0.00854 -0.03374 -0.01125 -0.00118 44 1D+1 -0.01122 0.00767 0.00703 -0.00484 -0.00459 45 1D-1 0.04965 -0.02976 -0.05367 -0.00610 0.00755 46 1D+2 -0.08187 0.00794 -0.02464 -0.01971 -0.00525 47 1D-2 0.00387 0.01390 0.03385 0.00481 0.00161 48 16 O 1S 0.47509 -0.28191 -0.47891 -0.02382 0.05898 49 1PX -0.02959 0.02666 0.03270 -0.00838 -0.00905 50 1PY 0.22477 -0.07526 -0.09050 0.00981 0.01409 51 1PZ 0.14913 -0.05984 -0.10119 -0.01354 -0.00149 52 17 O 1S 0.39511 0.16919 0.59368 0.15451 0.03067 53 1PX -0.02483 0.01493 -0.04286 -0.05877 0.02200 54 1PY -0.23576 -0.03171 -0.17858 -0.06512 0.01469 55 1PZ 0.00741 0.03343 0.04024 -0.03088 0.00264 56 18 H 1S 0.02620 0.08192 0.01766 -0.15046 0.09580 57 19 H 1S 0.03501 0.05693 -0.01690 -0.10549 -0.14019 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30192 0.27566 0.10347 -0.14672 0.19185 2 1PX -0.08458 0.16799 0.14110 -0.00150 0.04891 3 1PY -0.14293 0.05067 0.14543 0.10894 -0.12682 4 1PZ 0.09582 -0.12553 -0.13066 -0.02705 0.00519 5 2 C 1S 0.28023 -0.19863 -0.29885 0.04892 -0.12707 6 1PX 0.16268 0.12117 0.01987 -0.15539 0.18488 7 1PY -0.05308 -0.07506 0.18802 0.06587 -0.06197 8 1PZ -0.08804 -0.06444 -0.06077 0.09163 -0.09875 9 3 C 1S -0.13621 -0.18336 0.20356 0.16181 -0.13087 10 1PX 0.14825 -0.22230 0.01395 0.04677 -0.09437 11 1PY 0.01981 -0.00038 0.30599 -0.09991 0.13128 12 1PZ -0.08515 0.12751 -0.08085 0.02865 0.05401 13 4 C 1S 0.10882 -0.19995 0.21734 -0.14601 0.16047 14 1PX -0.13707 -0.17437 -0.10156 -0.08217 0.11977 15 1PY 0.14116 0.14443 -0.25719 -0.06339 0.03449 16 1PZ 0.04174 0.06554 0.14592 0.06737 -0.08921 17 5 C 1S -0.30084 -0.17139 -0.28633 -0.07353 0.10647 18 1PX -0.13933 0.14442 -0.05280 0.15103 -0.18574 19 1PY 0.06892 -0.04311 -0.17301 -0.07634 0.08885 20 1PZ 0.07017 -0.08819 0.08593 -0.08114 0.10137 21 6 C 1S -0.26360 0.30224 0.10910 0.16771 -0.18834 22 1PX 0.03384 0.11958 0.06549 0.05359 -0.07104 23 1PY -0.20568 -0.15394 -0.22696 0.06315 -0.09172 24 1PZ 0.03406 -0.03768 0.02127 -0.05287 0.07416 25 7 H 1S -0.13515 0.20958 -0.07438 -0.10494 0.18002 26 8 H 1S 0.15054 0.18167 0.05574 -0.11079 0.16356 27 9 H 1S 0.11608 -0.07447 -0.25269 0.02452 -0.06670 28 10 C 1S -0.33198 0.31795 -0.16510 -0.09027 0.23977 29 1PX -0.02962 -0.09548 0.07806 0.16670 -0.10617 30 1PY 0.00325 0.02335 0.14304 -0.01671 0.00496 31 1PZ 0.01045 0.05887 -0.08024 -0.02334 0.13809 32 11 C 1S 0.36732 0.27443 -0.15001 0.12068 -0.20913 33 1PX 0.01723 -0.09135 0.02576 -0.14437 0.10423 34 1PY -0.00270 0.05760 -0.17513 0.07425 -0.11820 35 1PZ -0.00294 0.05003 0.04926 0.02346 -0.07165 36 12 H 1S -0.12569 -0.06554 -0.24986 -0.04257 0.05752 37 13 H 1S -0.12723 0.19354 0.05819 0.12449 -0.15392 38 14 H 1S 0.16778 0.13579 -0.17391 0.08559 -0.13451 39 15 S 1S -0.04025 0.03296 -0.00686 -0.41636 -0.31011 40 1PX -0.01673 0.03054 0.00519 0.01563 0.02093 41 1PY 0.00275 -0.03436 0.01494 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02594 -0.08778 -0.00339 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00765 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00005 -0.00124 48 16 O 1S 0.06571 -0.01844 -0.00138 0.40033 0.31362 49 1PX -0.00669 0.00849 0.00029 0.03162 0.03587 50 1PY 0.00565 -0.00715 0.00762 -0.14186 -0.15208 51 1PZ -0.01139 0.02218 -0.01045 -0.13653 -0.11191 52 17 O 1S 0.05734 -0.05196 -0.03163 0.41805 0.29721 53 1PX 0.03525 0.04910 -0.00433 0.07434 0.01831 54 1PY 0.03720 0.03397 -0.03252 0.25312 0.15717 55 1PZ 0.00898 0.05787 -0.01114 -0.02180 -0.04153 56 18 H 1S 0.15467 0.19281 -0.06939 0.12470 -0.16433 57 19 H 1S -0.14840 0.15595 -0.17930 -0.06043 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03724 -0.02566 0.18475 -0.01436 -0.02110 2 1PX 0.25919 -0.12183 0.10279 -0.04053 0.13823 3 1PY -0.22773 -0.24827 -0.12716 0.01216 -0.11628 4 1PZ -0.11133 0.14850 -0.04245 -0.07606 -0.02681 5 2 C 1S 0.00623 0.07846 -0.18114 0.00667 -0.00802 6 1PX -0.11170 0.19922 0.05131 -0.07869 -0.04870 7 1PY -0.22489 -0.20042 0.18744 -0.05298 -0.05412 8 1PZ 0.12772 -0.07262 -0.10226 -0.08093 0.08927 9 3 C 1S 0.10235 -0.02698 0.20188 -0.05868 0.02352 10 1PX -0.15138 -0.08172 -0.16010 -0.10868 0.12600 11 1PY -0.05272 0.27297 -0.03033 -0.07562 0.08716 12 1PZ 0.09880 -0.01189 0.05981 -0.20843 -0.02671 13 4 C 1S 0.09190 -0.02705 -0.21225 0.01087 0.06882 14 1PX -0.11651 -0.17184 0.10939 -0.11279 0.09377 15 1PY 0.15450 -0.16604 -0.14005 -0.01970 -0.13596 16 1PZ 0.02317 0.17014 -0.05938 -0.21457 0.02853 17 5 C 1S 0.00555 0.08365 0.17286 -0.01093 0.01846 18 1PX -0.00728 0.23840 0.00769 -0.08593 -0.03998 19 1PY 0.27421 0.02786 0.20118 -0.05557 0.01568 20 1PZ -0.07680 -0.16299 -0.07581 -0.05894 0.05474 21 6 C 1S 0.03861 -0.03062 -0.19098 0.01707 -0.01864 22 1PX 0.30358 -0.01615 -0.14041 -0.04004 0.10128 23 1PY -0.00755 0.30611 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-0.00520 43 1D 0 -0.00268 -0.00280 0.00172 -0.01159 0.01561 44 1D+1 -0.00336 0.00290 -0.00068 -0.01493 0.01174 45 1D-1 -0.01246 0.01548 0.00857 0.01636 0.06066 46 1D+2 -0.00076 0.00395 0.00910 0.03261 -0.01036 47 1D-2 0.00188 0.00698 -0.00374 0.00078 -0.02736 48 16 O 1S -0.00678 0.05624 -0.05065 -0.08538 -0.25815 49 1PX 0.00313 0.04405 0.01653 0.29461 -0.30346 50 1PY 0.02290 -0.05169 0.05082 -0.00579 0.20701 51 1PZ -0.04023 0.00123 0.03792 0.26847 0.35892 52 17 O 1S -0.01549 -0.02771 0.00333 0.09498 0.27027 53 1PX -0.02266 0.07666 0.04017 0.45802 -0.05684 54 1PY -0.06264 -0.00542 0.04550 0.12527 0.48180 55 1PZ -0.09600 0.13695 0.01601 0.15935 -0.00974 56 18 H 1S -0.19352 0.16452 0.10394 -0.08818 0.09180 57 19 H 1S -0.07796 -0.21221 -0.17338 0.02488 0.06885 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03192 0.05399 -0.04947 0.00716 2 1PX 0.17875 -0.23995 -0.09806 -0.12997 0.09943 3 1PY -0.04140 0.11249 0.13239 0.02550 0.33997 4 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-0.01243 0.00824 44 1D+1 0.01744 -0.00049 0.03380 0.02084 -0.01474 45 1D-1 0.01017 0.00270 0.02951 0.00887 0.02580 46 1D+2 -0.04062 0.00251 -0.05450 -0.01556 0.00856 47 1D-2 0.00596 -0.00169 -0.00108 -0.00289 -0.00701 48 16 O 1S 0.20925 -0.04079 0.06786 0.02784 -0.06071 49 1PX 0.03627 -0.03006 -0.24958 -0.14128 0.10620 50 1PY -0.37227 0.03591 -0.27029 -0.14078 0.12737 51 1PZ 0.02253 0.05639 0.17375 0.10472 0.08076 52 17 O 1S -0.08587 0.05090 0.05639 0.05401 0.03585 53 1PX -0.12497 0.02926 -0.23413 -0.11574 0.12705 54 1PY -0.12772 0.06866 0.09111 0.10276 0.05874 55 1PZ 0.40029 -0.05084 0.28485 0.05781 0.02348 56 18 H 1S 0.12423 -0.11246 -0.01200 -0.27504 0.09292 57 19 H 1S 0.00475 0.02793 0.00598 -0.28423 -0.27245 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.00161 0.03049 0.00688 0.01487 0.00818 2 1PX 0.11086 0.28664 -0.07785 0.02796 0.05020 3 1PY -0.03921 -0.07544 -0.01398 0.31422 0.07626 4 1PZ 0.32499 -0.08947 -0.24450 -0.01803 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826410 Mulliken charges: 1 1 C -0.058272 2 C -0.243045 3 C 0.191603 4 C -0.142007 5 C -0.079239 6 C -0.209086 7 H 0.173325 8 H 0.142543 9 H 0.161782 10 C -0.529679 11 C -0.101377 12 H 0.143513 13 H 0.153604 14 H 0.147425 15 S 1.191546 16 O -0.621896 17 O -0.645452 18 H 0.151122 19 H 0.173590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084271 2 C -0.081263 3 C 0.191603 4 C -0.142007 5 C 0.064274 6 C -0.055482 10 C -0.182764 11 C 0.197170 15 S 1.191546 16 O -0.621896 17 O -0.645452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4329 Y= 1.3984 Z= 2.4958 Tot= 2.8934 N-N= 3.410649439644D+02 E-N=-6.107101409792D+02 KE=-3.438855402046D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166866 -0.910242 2 O -1.097430 -1.073342 3 O -1.081532 -0.901465 4 O -1.015891 -1.014800 5 O -0.989758 -1.004418 6 O -0.902930 -0.910537 7 O -0.846322 -0.860954 8 O -0.773031 -0.778208 9 O -0.746404 -0.663242 10 O -0.713351 -0.678531 11 O -0.633000 -0.623531 12 O -0.610599 -0.581174 13 O -0.591268 -0.608790 14 O -0.564101 -0.457055 15 O -0.542233 -0.411862 16 O -0.534579 -0.438531 17 O -0.527140 -0.524051 18 O -0.517154 -0.439482 19 O -0.510293 -0.510843 20 O -0.496220 -0.483935 21 O -0.478653 -0.444138 22 O -0.454126 -0.442656 23 O -0.439610 -0.332773 24 O -0.433488 -0.429674 25 O -0.424432 -0.287668 26 O -0.399850 -0.381517 27 O -0.378263 -0.372097 28 O -0.341871 -0.293120 29 O -0.310612 -0.335643 30 V -0.035462 -0.293172 31 V -0.008142 -0.172478 32 V 0.022673 -0.138756 33 V 0.031837 -0.272291 34 V 0.045127 -0.197314 35 V 0.093213 -0.224234 36 V 0.104186 -0.046724 37 V 0.140931 -0.216697 38 V 0.143116 -0.210918 39 V 0.158668 -0.229716 40 V 0.169289 -0.198196 41 V 0.181689 -0.213891 42 V 0.187311 -0.207648 43 V 0.193705 -0.211952 44 V 0.206815 -0.223412 45 V 0.208167 -0.236803 46 V 0.212828 -0.253369 47 V 0.214350 -0.248292 48 V 0.214704 -0.242265 49 V 0.223196 -0.221076 50 V 0.224982 -0.220821 51 V 0.226762 -0.233535 52 V 0.233135 -0.242241 53 V 0.284555 -0.064578 54 V 0.293993 -0.120917 55 V 0.300034 -0.096029 56 V 0.305184 -0.103162 57 V 0.335962 -0.038825 Total kinetic energy from orbitals=-3.438855402046D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|GCF14|03-Mar-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,2.5396452917,- 1.1179583809,-0.2726044694|C,1.4666352285,-1.3895254475,0.5073302303|C ,0.5071440005,-0.352264553,0.8771283694|C,0.7423086528,0.9973748097,0. 3714787852|C,1.9010294111,1.2166018878,-0.4886812966|C,2.7648514926,0. 2177972816,-0.7859907072|H,-1.2243852952,0.0476660605,2.1093551461|H,3 .2596426528,-1.8912836228,-0.5407791356|H,1.2820616682,-2.3935445956,0 .8882575346|C,-0.6462242335,-0.6781974166,1.5496061188|C,-0.1718127592 ,1.9955715632,0.5731705022|H,2.0466007788,2.2260664476,-0.8742989285|H ,3.6372943004,0.3808238955,-1.4149678686|H,-0.1291502429,2.9349128924, 0.0352996326|S,-2.0617179673,-0.3356652038,-0.2639174693|O,-1.79699511 89,-1.4150383555,-1.1572326332|O,-1.7988977768,1.0857486664,-0.3994583 296|H,-0.9203281172,1.9828968845,1.3578985233|H,-0.8500899663,-1.69595 58135,1.8576069953||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|R MSD=4.585e-009|RMSF=8.231e-006|Dipole=0.1683689,0.5354646,0.9903336|PG =C01 [X(C8H8O2S1)]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa 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 Fri Mar 03 13:53:51 2017. 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts endo pm6 opt to ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5396452917,-1.1179583809,-0.2726044694 C,0,1.4666352285,-1.3895254475,0.5073302303 C,0,0.5071440005,-0.352264553,0.8771283694 C,0,0.7423086528,0.9973748097,0.3714787852 C,0,1.9010294111,1.2166018878,-0.4886812966 C,0,2.7648514926,0.2177972816,-0.7859907072 H,0,-1.2243852952,0.0476660605,2.1093551461 H,0,3.2596426528,-1.8912836228,-0.5407791356 H,0,1.2820616682,-2.3935445956,0.8882575346 C,0,-0.6462242335,-0.6781974166,1.5496061188 C,0,-0.1718127592,1.9955715632,0.5731705022 H,0,2.0466007788,2.2260664476,-0.8742989285 H,0,3.6372943004,0.3808238955,-1.4149678686 H,0,-0.1291502429,2.9349128924,0.0352996326 S,0,-2.0617179673,-0.3356652038,-0.2639174693 O,0,-1.7969951189,-1.4150383555,-1.1572326332 O,0,-1.7988977768,1.0857486664,-0.3994583296 H,0,-0.9203281172,1.9828968845,1.3578985233 H,0,-0.8500899663,-1.6959558135,1.8576069953 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.1027 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5219 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6625 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3606 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0391 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5739 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4496 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5855 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0795 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0337 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5024 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6827 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9644 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2218 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8904 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7937 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.3427 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4713 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2099 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.6491 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.9965 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 100.1372 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3643 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4679 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 121.3676 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 113.8497 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8416 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2466 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4667 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4451 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0936 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4841 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7969 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2192 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1634 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.0988 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9212 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9858 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1849 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.1018 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6654 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2516 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3354 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.7013 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.0173 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 175.3486 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9648 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6502 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9209 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.6941 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4743 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -59.3471 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5497 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2717 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 113.3988 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.7043 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3372 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1024 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3046 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2558 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 39.9498 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) 164.7243 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) -102.0718 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) -134.3309 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 2.539645 -1.117958 -0.272604 2 6 0 1.466635 -1.389525 0.507330 3 6 0 0.507144 -0.352265 0.877128 4 6 0 0.742309 0.997375 0.371479 5 6 0 1.901029 1.216602 -0.488681 6 6 0 2.764851 0.217797 -0.785991 7 1 0 -1.224385 0.047666 2.109355 8 1 0 3.259643 -1.891284 -0.540779 9 1 0 1.282062 -2.393545 0.888258 10 6 0 -0.646224 -0.678197 1.549606 11 6 0 -0.171813 1.995572 0.573171 12 1 0 2.046601 2.226066 -0.874299 13 1 0 3.637294 0.380824 -1.414968 14 1 0 -0.129150 2.934913 0.035300 15 16 0 -2.061718 -0.335665 -0.263917 16 8 0 -1.796995 -1.415038 -1.157233 17 8 0 -1.798898 1.085749 -0.399458 18 1 0 -0.920328 1.982897 1.357899 19 1 0 -0.850090 -1.695956 1.857607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457485 1.460577 0.000000 4 C 2.849543 2.498079 1.460312 0.000000 5 C 2.429957 2.823586 2.503936 1.459647 0.000000 6 C 1.448629 2.437526 2.861499 2.457266 1.353585 7 H 4.604383 3.445808 2.162527 2.791065 4.228998 8 H 1.090113 2.136626 3.457642 3.938722 3.392270 9 H 2.134534 1.089600 2.183448 3.472280 3.913086 10 C 3.696431 2.460996 1.374306 2.474581 3.772715 11 C 4.214429 3.761347 2.462866 1.368464 2.455809 12 H 3.433312 3.913792 3.476380 2.182389 1.090372 13 H 2.180866 3.397224 3.948286 3.457234 2.138024 14 H 4.862411 4.633585 3.452402 2.150933 2.710863 15 S 4.667398 3.762276 2.810927 3.169115 4.261856 16 O 4.435907 3.663701 3.252256 3.821617 4.587796 17 O 4.867789 4.196779 3.002563 2.657044 3.703315 18 H 4.923948 4.218328 2.778812 2.169940 3.457907 19 H 4.045020 2.698956 2.146842 3.463862 4.642921 6 7 8 9 10 6 C 0.000000 7 H 4.932138 0.000000 8 H 2.180176 5.557809 0.000000 9 H 3.438151 3.705788 2.491032 0.000000 10 C 4.230042 1.083728 4.593156 2.664223 0.000000 11 C 3.692126 2.694830 5.303151 4.634368 2.885747 12 H 2.134673 4.934265 4.305262 5.003192 4.643422 13 H 1.087817 6.013965 2.463595 4.306865 5.315897 14 H 4.053700 3.719871 5.925197 5.577770 3.951589 15 S 4.886170 2.545681 5.550989 4.091850 2.325902 16 O 4.859467 3.624635 5.116289 3.823885 3.032191 17 O 4.661604 2.775216 5.871246 4.822448 2.870368 18 H 4.614367 2.098155 6.007196 4.921821 2.682034 19 H 4.870201 1.801025 4.762385 2.443837 1.082709 11 12 13 14 15 11 C 0.000000 12 H 2.658882 0.000000 13 H 4.590142 2.495506 0.000000 14 H 1.083276 2.462463 4.776270 0.000000 15 S 3.115626 4.879889 5.858073 3.810647 0.000000 16 O 4.155451 5.301974 5.729140 4.808941 1.425881 17 O 2.102663 4.039017 5.574976 2.529126 1.451848 18 H 1.084543 3.720820 5.570220 1.811509 3.051031 19 H 3.967015 5.588952 5.929534 5.028469 2.796301 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 4.317452 2.159876 0.000000 19 H 3.172507 3.705733 3.713300 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 2.515806 -1.170644 -0.231209 2 6 0 1.428196 -1.401806 0.541491 3 6 0 0.489757 -0.335268 0.880775 4 6 0 0.762547 0.998524 0.352479 5 6 0 1.935463 1.173810 -0.498469 6 6 0 2.778393 0.149358 -0.767091 7 1 0 -1.245047 0.128973 2.085538 8 1 0 3.220024 -1.965763 -0.476583 9 1 0 1.215584 -2.393717 0.939155 10 6 0 -0.678311 -0.620924 1.546158 11 6 0 -0.129640 2.021731 0.524947 12 1 0 2.109267 2.171997 -0.901367 13 1 0 3.661272 0.279658 -1.389098 14 1 0 -0.058725 2.949350 -0.030012 15 16 0 -2.065404 -0.279732 -0.289429 16 8 0 -1.816801 -1.381937 -1.159186 17 8 0 -1.767285 1.132220 -0.448745 18 1 0 -0.886742 2.041759 1.301239 19 1 0 -0.909742 -1.627505 1.870953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574904 0.8107761 0.6889291 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.754184495935 -2.212195827675 -0.436921436703 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 2.698899000681 -2.649029423705 1.023269981954 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 0.925507486988 -0.633563943483 1.664423496839 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 C4 Shell 4 SP 6 bf 13 - 16 1.441004495298 1.886936478702 0.666088314464 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 C5 Shell 5 SP 6 bf 17 - 20 3.657494410395 2.218180151160 -0.941970320391 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 C6 Shell 6 SP 6 bf 21 - 24 5.250402396126 0.282245978455 -1.449592131613 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 H7 Shell 7 S 6 bf 25 - 25 -2.352798720950 0.243724123757 3.941095178787 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 26 - 26 6.084963590353 -3.714753274341 -0.900610965398 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 H9 Shell 9 S 6 bf 27 - 27 2.297121103588 -4.523469070188 1.774746390808 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 C10 Shell 10 SP 6 bf 28 - 31 -1.281821505328 -1.173375881613 2.921814493104 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 C11 Shell 11 SP 6 bf 32 - 35 -0.244983280436 3.820517380737 0.992006689649 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 H12 Shell 12 S 6 bf 36 - 36 3.985936194851 4.104478961791 -1.703337468418 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 H13 Shell 13 S 6 bf 37 - 37 6.918802019150 0.528477159205 -2.625015308222 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 38 - 38 -0.110973935659 5.573464462442 -0.056715039536 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 39 - 47 -3.903048419336 -0.528616248183 -0.546941433826 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 48 - 51 -3.433257140338 -2.611482429909 -2.190543324659 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 52 - 55 -3.339685113412 2.139585095144 -0.848005314420 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 H18 Shell 18 S 6 bf 56 - 56 -1.675699375155 3.858365126468 2.458985471976 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 H19 Shell 19 S 6 bf 57 - 57 -1.719163134756 -3.075538315543 3.535589270039 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 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 341.0649439644 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\ts endo pm6 opt to ts.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) = -0.540824953947E-02 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 1 1 C 1S 0.01745 0.28018 -0.16937 0.37493 -0.15792 2 1PX -0.00948 -0.07615 0.03873 -0.01538 0.08767 3 1PY 0.00541 0.07246 -0.03900 0.06647 0.07891 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07871 5 2 C 1S 0.03679 0.30298 -0.16232 0.15004 -0.36706 6 1PX -0.01454 0.00721 -0.01903 0.15420 0.04006 7 1PY 0.01570 0.10460 -0.04556 -0.00648 -0.01962 8 1PZ 0.00064 -0.03301 0.02464 -0.09604 -0.01962 9 3 C 1S 0.09724 0.38046 -0.12676 -0.27194 -0.31002 10 1PX -0.03425 0.03685 -0.04715 0.15042 0.04021 11 1PY 0.00677 0.03572 0.01151 -0.08261 0.18562 12 1PZ -0.00917 -0.04393 0.02570 -0.06010 -0.06058 13 4 C 1S 0.06819 0.38383 -0.10967 -0.27895 0.29201 14 1PX -0.02353 0.01062 -0.04873 0.16611 0.03748 15 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19156 16 1PZ 0.00482 -0.00586 0.01389 -0.08309 -0.08857 17 5 C 1S 0.02355 0.30725 -0.15147 0.14482 0.38242 18 1PX -0.01037 -0.03226 -0.00481 0.13183 -0.03102 19 1PY -0.00767 -0.09034 0.05329 -0.10973 0.01346 20 1PZ 0.00674 0.04648 -0.01384 -0.05440 0.01745 21 6 C 1S 0.01505 0.27693 -0.16404 0.36623 0.17680 22 1PX -0.00851 -0.09259 0.04629 -0.03899 -0.04932 23 1PY -0.00031 -0.00296 0.00637 -0.04772 0.13496 24 1PZ 0.00494 0.06169 -0.03271 0.03948 -0.00471 25 7 H 1S 0.04545 0.07304 0.00804 -0.13943 -0.09546 26 8 H 1S 0.00366 0.08044 -0.05200 0.14334 -0.06409 27 9 H 1S 0.01326 0.09188 -0.05033 0.03756 -0.16769 28 10 C 1S 0.09885 0.18261 -0.02664 -0.30861 -0.30691 29 1PX -0.00115 0.08344 -0.03499 -0.07194 -0.09606 30 1PY 0.01572 0.03647 0.01516 -0.05436 0.02749 31 1PZ -0.04585 -0.04852 0.01270 0.04138 0.04127 32 11 C 1S 0.04407 0.20570 -0.00358 -0.33853 0.31393 33 1PX -0.00053 0.05323 -0.03964 -0.04413 0.08907 34 1PY -0.02948 -0.08542 0.00443 0.08566 -0.03166 35 1PZ -0.00118 -0.00998 0.00107 -0.01453 -0.04010 36 12 H 1S 0.00664 0.09597 -0.04540 0.03479 0.17745 37 13 H 1S 0.00299 0.07872 -0.04975 0.13846 0.07089 38 14 H 1S 0.01079 0.06885 -0.00172 -0.11762 0.14623 39 15 S 1S 0.62511 -0.05902 0.05843 0.03923 -0.00587 40 1PX 0.12199 0.02337 0.01395 -0.03445 -0.01737 41 1PY 0.01084 0.16721 0.42117 0.08146 -0.00053 42 1PZ -0.18347 0.09984 0.09845 -0.05420 -0.04741 43 1D 0 -0.02556 -0.00854 -0.03374 -0.01125 -0.00118 44 1D+1 -0.01122 0.00767 0.00703 -0.00484 -0.00459 45 1D-1 0.04965 -0.02976 -0.05367 -0.00610 0.00755 46 1D+2 -0.08187 0.00794 -0.02464 -0.01971 -0.00525 47 1D-2 0.00387 0.01390 0.03385 0.00481 0.00161 48 16 O 1S 0.47509 -0.28191 -0.47891 -0.02382 0.05898 49 1PX -0.02959 0.02666 0.03270 -0.00838 -0.00905 50 1PY 0.22477 -0.07526 -0.09050 0.00981 0.01409 51 1PZ 0.14913 -0.05984 -0.10119 -0.01354 -0.00149 52 17 O 1S 0.39511 0.16919 0.59368 0.15451 0.03067 53 1PX -0.02483 0.01493 -0.04286 -0.05877 0.02200 54 1PY -0.23576 -0.03171 -0.17858 -0.06512 0.01469 55 1PZ 0.00741 0.03343 0.04024 -0.03088 0.00264 56 18 H 1S 0.02620 0.08192 0.01766 -0.15046 0.09580 57 19 H 1S 0.03501 0.05693 -0.01690 -0.10549 -0.14019 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30192 0.27566 0.10347 -0.14672 0.19185 2 1PX -0.08458 0.16799 0.14110 -0.00150 0.04891 3 1PY -0.14293 0.05067 0.14543 0.10894 -0.12682 4 1PZ 0.09582 -0.12553 -0.13066 -0.02705 0.00519 5 2 C 1S 0.28023 -0.19863 -0.29885 0.04892 -0.12707 6 1PX 0.16268 0.12117 0.01987 -0.15539 0.18488 7 1PY -0.05308 -0.07506 0.18802 0.06587 -0.06197 8 1PZ -0.08804 -0.06444 -0.06077 0.09163 -0.09875 9 3 C 1S -0.13621 -0.18336 0.20356 0.16181 -0.13087 10 1PX 0.14825 -0.22230 0.01395 0.04677 -0.09437 11 1PY 0.01981 -0.00038 0.30599 -0.09991 0.13128 12 1PZ -0.08515 0.12751 -0.08085 0.02865 0.05401 13 4 C 1S 0.10882 -0.19995 0.21734 -0.14601 0.16047 14 1PX -0.13707 -0.17437 -0.10156 -0.08217 0.11977 15 1PY 0.14116 0.14443 -0.25719 -0.06339 0.03449 16 1PZ 0.04174 0.06554 0.14592 0.06737 -0.08921 17 5 C 1S -0.30084 -0.17139 -0.28633 -0.07353 0.10647 18 1PX -0.13933 0.14442 -0.05280 0.15103 -0.18574 19 1PY 0.06892 -0.04311 -0.17301 -0.07634 0.08885 20 1PZ 0.07017 -0.08819 0.08593 -0.08114 0.10137 21 6 C 1S -0.26360 0.30224 0.10910 0.16771 -0.18834 22 1PX 0.03384 0.11958 0.06549 0.05359 -0.07104 23 1PY -0.20568 -0.15394 -0.22696 0.06315 -0.09172 24 1PZ 0.03406 -0.03768 0.02127 -0.05287 0.07416 25 7 H 1S -0.13515 0.20958 -0.07438 -0.10494 0.18002 26 8 H 1S 0.15054 0.18167 0.05574 -0.11079 0.16356 27 9 H 1S 0.11608 -0.07447 -0.25269 0.02452 -0.06670 28 10 C 1S -0.33198 0.31795 -0.16510 -0.09027 0.23977 29 1PX -0.02962 -0.09548 0.07806 0.16670 -0.10617 30 1PY 0.00325 0.02335 0.14304 -0.01671 0.00496 31 1PZ 0.01045 0.05887 -0.08024 -0.02334 0.13809 32 11 C 1S 0.36732 0.27443 -0.15001 0.12068 -0.20913 33 1PX 0.01723 -0.09135 0.02576 -0.14437 0.10423 34 1PY -0.00270 0.05760 -0.17513 0.07425 -0.11820 35 1PZ -0.00294 0.05003 0.04926 0.02346 -0.07165 36 12 H 1S -0.12569 -0.06554 -0.24986 -0.04257 0.05752 37 13 H 1S -0.12723 0.19354 0.05819 0.12449 -0.15392 38 14 H 1S 0.16778 0.13579 -0.17391 0.08559 -0.13451 39 15 S 1S -0.04025 0.03296 -0.00686 -0.41636 -0.31011 40 1PX -0.01673 0.03054 0.00519 0.01563 0.02093 41 1PY 0.00275 -0.03436 0.01494 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02594 -0.08778 -0.00339 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00765 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00005 -0.00124 48 16 O 1S 0.06571 -0.01844 -0.00138 0.40033 0.31362 49 1PX -0.00669 0.00849 0.00029 0.03162 0.03587 50 1PY 0.00565 -0.00715 0.00762 -0.14186 -0.15208 51 1PZ -0.01139 0.02218 -0.01045 -0.13653 -0.11191 52 17 O 1S 0.05734 -0.05196 -0.03163 0.41805 0.29721 53 1PX 0.03525 0.04910 -0.00433 0.07434 0.01831 54 1PY 0.03720 0.03397 -0.03252 0.25312 0.15717 55 1PZ 0.00898 0.05787 -0.01114 -0.02180 -0.04153 56 18 H 1S 0.15467 0.19281 -0.06939 0.12470 -0.16433 57 19 H 1S -0.14840 0.15595 -0.17930 -0.06043 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03724 -0.02566 0.18475 -0.01436 -0.02110 2 1PX 0.25919 -0.12183 0.10279 -0.04053 0.13823 3 1PY -0.22773 -0.24827 -0.12716 0.01216 -0.11628 4 1PZ -0.11133 0.14850 -0.04245 -0.07606 -0.02681 5 2 C 1S 0.00623 0.07846 -0.18114 0.00667 -0.00802 6 1PX -0.11170 0.19922 0.05131 -0.07869 -0.04870 7 1PY -0.22489 -0.20042 0.18744 -0.05298 -0.05412 8 1PZ 0.12772 -0.07262 -0.10226 -0.08093 0.08927 9 3 C 1S 0.10235 -0.02698 0.20188 -0.05868 0.02352 10 1PX -0.15138 -0.08172 -0.16010 -0.10868 0.12600 11 1PY -0.05272 0.27297 -0.03033 -0.07562 0.08716 12 1PZ 0.09880 -0.01189 0.05981 -0.20843 -0.02671 13 4 C 1S 0.09190 -0.02705 -0.21225 0.01087 0.06882 14 1PX -0.11651 -0.17184 0.10939 -0.11279 0.09377 15 1PY 0.15450 -0.16604 -0.14005 -0.01970 -0.13596 16 1PZ 0.02317 0.17014 -0.05938 -0.21457 0.02853 17 5 C 1S 0.00555 0.08365 0.17286 -0.01093 0.01846 18 1PX -0.00728 0.23840 0.00769 -0.08593 -0.03998 19 1PY 0.27421 0.02786 0.20118 -0.05557 0.01568 20 1PZ -0.07680 -0.16299 -0.07581 -0.05894 0.05474 21 6 C 1S 0.03861 -0.03062 -0.19098 0.01707 -0.01864 22 1PX 0.30358 -0.01615 -0.14041 -0.04004 0.10128 23 1PY -0.00755 0.30611 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-0.00520 43 1D 0 -0.00268 -0.00280 0.00172 -0.01159 0.01561 44 1D+1 -0.00336 0.00290 -0.00068 -0.01493 0.01174 45 1D-1 -0.01246 0.01548 0.00857 0.01636 0.06066 46 1D+2 -0.00076 0.00395 0.00910 0.03261 -0.01036 47 1D-2 0.00188 0.00698 -0.00374 0.00078 -0.02736 48 16 O 1S -0.00678 0.05624 -0.05065 -0.08538 -0.25815 49 1PX 0.00313 0.04405 0.01653 0.29461 -0.30346 50 1PY 0.02290 -0.05169 0.05082 -0.00579 0.20701 51 1PZ -0.04023 0.00123 0.03792 0.26847 0.35892 52 17 O 1S -0.01549 -0.02771 0.00333 0.09498 0.27027 53 1PX -0.02266 0.07666 0.04017 0.45802 -0.05684 54 1PY -0.06264 -0.00542 0.04550 0.12527 0.48180 55 1PZ -0.09600 0.13695 0.01601 0.15935 -0.00974 56 18 H 1S -0.19352 0.16452 0.10394 -0.08818 0.09180 57 19 H 1S -0.07796 -0.21221 -0.17338 0.02488 0.06885 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03192 0.05399 -0.04947 0.00716 2 1PX 0.17875 -0.23995 -0.09806 -0.12997 0.09943 3 1PY -0.04140 0.11249 0.13239 0.02550 0.33997 4 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-0.01243 0.00824 44 1D+1 0.01744 -0.00049 0.03380 0.02084 -0.01474 45 1D-1 0.01017 0.00270 0.02951 0.00887 0.02580 46 1D+2 -0.04062 0.00251 -0.05450 -0.01556 0.00856 47 1D-2 0.00596 -0.00169 -0.00108 -0.00289 -0.00701 48 16 O 1S 0.20925 -0.04079 0.06786 0.02784 -0.06071 49 1PX 0.03627 -0.03006 -0.24958 -0.14128 0.10620 50 1PY -0.37227 0.03591 -0.27029 -0.14078 0.12737 51 1PZ 0.02253 0.05639 0.17375 0.10472 0.08076 52 17 O 1S -0.08587 0.05090 0.05639 0.05401 0.03585 53 1PX -0.12497 0.02926 -0.23413 -0.11574 0.12705 54 1PY -0.12772 0.06866 0.09111 0.10276 0.05874 55 1PZ 0.40029 -0.05084 0.28485 0.05781 0.02348 56 18 H 1S 0.12423 -0.11246 -0.01200 -0.27504 0.09292 57 19 H 1S 0.00475 0.02793 0.00598 -0.28423 -0.27245 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.00161 0.03049 0.00688 0.01487 0.00818 2 1PX 0.11086 0.28664 -0.07785 0.02796 0.05020 3 1PY -0.03921 -0.07544 -0.01398 0.31422 0.07626 4 1PZ 0.32499 -0.08947 -0.24450 -0.01803 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826410 Mulliken charges: 1 1 C -0.058272 2 C -0.243045 3 C 0.191603 4 C -0.142007 5 C -0.079239 6 C -0.209086 7 H 0.173325 8 H 0.142543 9 H 0.161782 10 C -0.529679 11 C -0.101377 12 H 0.143513 13 H 0.153604 14 H 0.147425 15 S 1.191546 16 O -0.621896 17 O -0.645452 18 H 0.151122 19 H 0.173590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084271 2 C -0.081263 3 C 0.191603 4 C -0.142007 5 C 0.064274 6 C -0.055482 10 C -0.182764 11 C 0.197170 15 S 1.191546 16 O -0.621896 17 O -0.645452 APT charges: 1 1 C 0.092275 2 C -0.377346 3 C 0.421915 4 C -0.389505 5 C 0.002376 6 C -0.388946 7 H 0.186402 8 H 0.172858 9 H 0.181022 10 C -0.820363 11 C 0.035658 12 H 0.161256 13 H 0.194632 14 H 0.187654 15 S 1.084148 16 O -0.584877 17 O -0.518955 18 H 0.133635 19 H 0.226152 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265133 2 C -0.196324 3 C 0.421915 4 C -0.389505 5 C 0.163632 6 C -0.194313 10 C -0.407809 11 C 0.356946 15 S 1.084148 16 O -0.584877 17 O -0.518955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4329 Y= 1.3984 Z= 2.4958 Tot= 2.8934 N-N= 3.410649439644D+02 E-N=-6.107101409712D+02 KE=-3.438855402016D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166866 -0.910242 2 O -1.097430 -1.073342 3 O -1.081532 -0.901465 4 O -1.015891 -1.014800 5 O -0.989758 -1.004418 6 O -0.902930 -0.910537 7 O -0.846322 -0.860954 8 O -0.773031 -0.778208 9 O -0.746404 -0.663242 10 O -0.713351 -0.678531 11 O -0.633000 -0.623531 12 O -0.610599 -0.581174 13 O -0.591268 -0.608790 14 O -0.564101 -0.457055 15 O -0.542233 -0.411862 16 O -0.534579 -0.438531 17 O -0.527140 -0.524051 18 O -0.517154 -0.439482 19 O -0.510293 -0.510843 20 O -0.496220 -0.483935 21 O -0.478653 -0.444138 22 O -0.454126 -0.442656 23 O -0.439610 -0.332773 24 O -0.433488 -0.429674 25 O -0.424432 -0.287668 26 O -0.399850 -0.381517 27 O -0.378263 -0.372097 28 O -0.341871 -0.293120 29 O -0.310612 -0.335643 30 V -0.035462 -0.293172 31 V -0.008142 -0.172478 32 V 0.022673 -0.138756 33 V 0.031837 -0.272291 34 V 0.045127 -0.197314 35 V 0.093213 -0.224234 36 V 0.104186 -0.046724 37 V 0.140931 -0.216697 38 V 0.143116 -0.210918 39 V 0.158668 -0.229716 40 V 0.169289 -0.198196 41 V 0.181689 -0.213891 42 V 0.187311 -0.207648 43 V 0.193705 -0.211952 44 V 0.206815 -0.223412 45 V 0.208167 -0.236803 46 V 0.212828 -0.253369 47 V 0.214350 -0.248292 48 V 0.214704 -0.242265 49 V 0.223196 -0.221076 50 V 0.224982 -0.220821 51 V 0.226762 -0.233535 52 V 0.233135 -0.242241 53 V 0.284555 -0.064578 54 V 0.293993 -0.120917 55 V 0.300034 -0.096029 56 V 0.305184 -0.103162 57 V 0.335962 -0.038825 Total kinetic energy from orbitals=-3.438855402016D+01 Exact polarizability: 132.269 -0.513 127.152 -18.893 -2.744 60.010 Approx polarizability: 99.485 -5.274 124.262 -19.020 1.587 50.927 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 --- -333.9638 -0.9965 -0.3648 -0.0115 1.2007 1.2872 Low frequencies --- 2.1463 63.4893 84.1453 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2482592 16.0784168 44.7043730 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 -- -333.9638 63.4893 84.1453 Red. masses -- 7.0698 7.4412 5.2909 Frc consts -- 0.4646 0.0177 0.0221 IR Inten -- 32.7463 1.6159 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 17 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1951 176.8089 224.0470 Red. masses -- 6.5567 8.9238 4.8689 Frc consts -- 0.0513 0.1644 0.1440 IR Inten -- 2.6431 1.3564 19.2724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 17 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7272 295.2050 304.7636 Red. masses -- 3.9089 14.1825 9.0937 Frc consts -- 0.1357 0.7282 0.4976 IR Inten -- 0.1961 60.2819 70.9816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 8 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 9 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 10 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 11 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 17 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 18 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.8032 420.3235 434.7607 Red. masses -- 2.7522 2.6373 2.5786 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.3020 2.7108 9.3409 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0768 490.1178 558.0319 Red. masses -- 2.8207 4.8936 6.7868 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1183 0.6718 1.6892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9476 711.1129 747.8359 Red. masses -- 1.1936 2.2577 1.1284 Frc consts -- 0.3475 0.6727 0.3718 IR Inten -- 23.6301 0.2162 5.8807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.5958 821.9297 853.9861 Red. masses -- 1.2639 5.8112 2.9227 Frc consts -- 0.4917 2.3131 1.2558 IR Inten -- 41.4615 3.1861 32.8085 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 17 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0374 898.2369 948.7372 Red. masses -- 2.8988 1.9644 1.5130 Frc consts -- 1.3652 0.9338 0.8024 IR Inten -- 59.9985 43.2638 4.0204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.03 0.02 0.07 0.04 -0.02 0.02 2 6 -0.07 0.05 -0.08 0.04 0.08 0.08 0.01 -0.08 -0.02 3 6 0.03 0.04 0.01 -0.04 -0.01 -0.09 -0.02 0.02 0.00 4 6 -0.04 -0.06 -0.05 0.03 0.00 0.05 -0.02 -0.01 0.00 5 6 -0.02 -0.05 0.11 -0.06 -0.03 -0.05 0.03 0.04 -0.08 6 6 0.02 0.02 0.07 -0.05 -0.02 -0.05 0.05 0.02 0.00 7 1 -0.20 -0.02 -0.25 0.10 0.07 -0.03 -0.34 -0.27 0.13 8 1 0.02 0.02 0.17 -0.26 -0.12 -0.30 -0.03 -0.02 -0.17 9 1 0.19 0.19 0.42 -0.35 -0.06 -0.46 0.10 -0.03 0.11 10 6 0.07 0.05 -0.05 0.04 0.00 -0.01 -0.04 0.09 0.02 11 6 0.05 -0.06 0.00 0.01 -0.05 0.01 -0.07 -0.04 0.09 12 1 -0.31 -0.11 -0.19 0.23 0.10 0.41 0.16 0.09 0.12 13 1 -0.26 0.00 -0.33 0.15 0.08 0.25 -0.04 -0.12 -0.15 14 1 -0.08 -0.16 -0.16 -0.01 -0.13 -0.15 0.32 -0.21 -0.22 15 16 0.04 0.04 -0.03 0.02 0.03 -0.02 0.00 0.00 0.00 16 8 -0.02 0.13 0.09 -0.01 0.07 0.05 0.00 0.00 0.00 17 8 -0.01 -0.21 0.02 -0.01 -0.12 0.02 0.00 -0.01 0.00 18 1 0.01 -0.10 -0.04 -0.10 0.00 -0.10 -0.22 0.48 -0.12 19 1 0.03 -0.02 -0.30 -0.09 0.01 -0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 959.0036 962.0424 985.2746 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9200 2.9320 2.9931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4590 1054.7915 1106.2038 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2652 6.1928 5.2025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 17 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2175 1185.7135 1194.5091 Red. masses -- 1.3588 13.4898 1.0618 Frc consts -- 1.0907 11.1742 0.8926 IR Inten -- 6.2844 185.4454 2.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.07 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 17 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7819 1307.3466 1322.7465 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4717 20.4034 25.6635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 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 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2678 1382.5790 1446.7383 Red. masses -- 1.8929 1.9373 6.5333 Frc consts -- 2.0606 2.1818 8.0569 IR Inten -- 5.7071 11.0030 22.7626 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 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 -0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1243 1650.0395 1661.7845 Red. masses -- 8.4115 9.6649 9.8385 Frc consts -- 12.2957 15.5038 16.0077 IR Inten -- 116.2272 76.2420 9.7799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5275 2708.0599 2717.0781 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0518 4.7360 4.7625 IR Inten -- 37.1978 39.7823 50.7852 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 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 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2752 2747.3626 2756.1476 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8338 53.2145 80.5876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 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 0.00 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 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7830 2765.5196 2775.8863 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7821 IR Inten -- 212.2779 203.2827 125.2621 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 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 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.839642225.942882619.63270 X 0.99948 -0.01444 -0.02897 Y 0.01347 0.99935 -0.03332 Z 0.02944 0.03291 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65749 0.81078 0.68893 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.2 (Joules/Mol) 82.82964 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.35 121.07 165.74 254.39 322.35 (Kelvin) 349.23 424.73 438.49 501.85 604.75 625.52 644.68 705.17 802.88 1011.38 1023.13 1075.97 1169.14 1182.57 1228.69 1286.32 1292.36 1365.02 1379.79 1384.16 1417.59 1492.67 1517.61 1591.58 1679.36 1705.98 1718.63 1831.25 1880.98 1903.13 1955.68 1989.22 2081.53 2266.25 2374.04 2390.93 2497.03 3896.29 3909.26 3948.40 3952.84 3965.48 3973.58 3978.96 3993.88 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.775 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720301D-44 -44.142486 -101.641830 Total V=0 0.373243D+17 16.571991 38.158420 Vib (Bot) 0.932813D-58 -58.030206 -133.619486 Vib (Bot) 1 0.325120D+01 0.512044 1.179025 Vib (Bot) 2 0.244586D+01 0.388432 0.894399 Vib (Bot) 3 0.177595D+01 0.249430 0.574334 Vib (Bot) 4 0.113722D+01 0.055843 0.128584 Vib (Bot) 5 0.881358D+00 -0.054848 -0.126291 Vib (Bot) 6 0.806815D+00 -0.093226 -0.214661 Vib (Bot) 7 0.645947D+00 -0.189803 -0.437037 Vib (Bot) 8 0.622331D+00 -0.205979 -0.474283 Vib (Bot) 9 0.529361D+00 -0.276248 -0.636085 Vib (Bot) 10 0.417645D+00 -0.379193 -0.873124 Vib (Bot) 11 0.399277D+00 -0.398726 -0.918101 Vib (Bot) 12 0.383315D+00 -0.416444 -0.958897 Vib (Bot) 13 0.338263D+00 -0.470745 -1.083930 Vib (Bot) 14 0.279053D+00 -0.554314 -1.276355 Vib (V=0) 0.483361D+03 2.684271 6.180763 Vib (V=0) 1 0.378942D+01 0.578573 1.332214 Vib (V=0) 2 0.299645D+01 0.476607 1.097428 Vib (V=0) 3 0.234499D+01 0.370141 0.852281 Vib (V=0) 4 0.174228D+01 0.241118 0.555195 Vib (V=0) 5 0.151331D+01 0.179927 0.414298 Vib (V=0) 6 0.144918D+01 0.161124 0.371001 Vib (V=0) 7 0.131685D+01 0.119537 0.275244 Vib (V=0) 8 0.129831D+01 0.113378 0.261062 Vib (V=0) 9 0.122816D+01 0.089256 0.205520 Vib (V=0) 10 0.115148D+01 0.061257 0.141049 Vib (V=0) 11 0.113986D+01 0.056852 0.130906 Vib (V=0) 12 0.113002D+01 0.053088 0.122239 Vib (V=0) 13 0.110367D+01 0.042841 0.098645 Vib (V=0) 14 0.107260D+01 0.030438 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901998D+06 5.955206 13.712368 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001377 0.000002257 -0.000000411 2 6 -0.000001644 -0.000000417 0.000000493 3 6 -0.000002276 0.000001249 -0.000003781 4 6 0.000014661 -0.000006210 0.000001492 5 6 -0.000003310 0.000001307 0.000004378 6 6 0.000000970 -0.000003275 -0.000000104 7 1 -0.000000657 -0.000002762 -0.000003911 8 1 -0.000000169 -0.000000061 -0.000000085 9 1 -0.000000673 -0.000000134 -0.000001147 10 6 -0.000004489 0.000006357 -0.000006442 11 6 -0.000039804 -0.000009287 -0.000021713 12 1 0.000000061 -0.000000211 -0.000000251 13 1 -0.000000043 0.000000144 0.000000329 14 1 0.000012101 0.000006071 0.000005542 15 16 0.000009595 -0.000016288 0.000013992 16 8 0.000000635 0.000001977 0.000003378 17 8 0.000009665 0.000016553 0.000006307 18 1 0.000005236 -0.000000515 0.000004856 19 1 -0.000001235 0.000003244 -0.000002920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039804 RMS 0.000008231 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042442 RMS 0.000010739 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 --- -0.03923 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01750 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06440 0.07428 0.08135 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19688 0.24026 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28418 Eigenvalues --- 0.31180 0.40348 0.41841 0.44150 0.46896 Eigenvalues --- 0.49348 0.60781 0.64171 0.67695 0.70871 Eigenvalues --- 0.89966 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70881 -0.30533 0.29615 0.25691 -0.23909 R20 R19 A27 R7 D18 1 -0.17506 0.14858 -0.13247 0.12604 0.11693 Angle between quadratic step and forces= 88.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026959 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00001 0.00000 0.00004 0.00004 2.75963 R7 2.59706 0.00000 0.00000 -0.00005 -0.00005 2.59701 R8 2.75833 0.00000 0.00000 0.00002 0.00002 2.75835 R9 2.58602 0.00000 0.00000 -0.00004 -0.00004 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R14 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R15 2.04710 0.00000 0.00000 0.00001 0.00001 2.04710 R16 3.97346 -0.00002 0.00000 0.00067 0.00067 3.97413 R17 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R18 2.69452 0.00000 0.00000 -0.00002 -0.00002 2.69451 R19 2.74360 0.00001 0.00000 -0.00005 -0.00005 2.74355 R20 4.08157 0.00000 0.00000 -0.00005 -0.00005 4.08153 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00001 0.00000 0.00000 0.00000 2.10224 A9 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A10 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11244 -0.00002 0.00000 0.00000 0.00000 2.11244 A12 2.10316 0.00002 0.00000 0.00001 0.00001 2.10318 A13 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14315 0.00000 0.00000 0.00003 0.00003 2.14319 A20 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A21 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.13296 0.00000 0.00000 -0.00004 -0.00004 2.13293 A23 1.70430 -0.00004 0.00000 -0.00002 -0.00002 1.70428 A24 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A25 1.74772 0.00004 0.00000 0.00046 0.00046 1.74819 A26 1.97858 0.00000 0.00000 0.00001 0.00001 1.97860 A27 2.27709 0.00000 0.00000 0.00005 0.00005 2.27715 A28 2.11826 -0.00003 0.00000 -0.00009 -0.00009 2.11817 A29 1.98705 -0.00003 0.00000 -0.00007 -0.00007 1.98698 D1 -0.01469 0.00000 0.00000 -0.00003 -0.00003 -0.01472 D2 3.12844 0.00000 0.00000 -0.00004 -0.00004 3.12840 D3 3.13228 0.00000 0.00000 -0.00002 -0.00002 3.13227 D4 -0.00777 0.00000 0.00000 -0.00003 -0.00003 -0.00780 D5 0.00163 0.00000 0.00000 -0.00009 -0.00009 0.00155 D6 -3.13259 0.00000 0.00000 -0.00008 -0.00008 -3.13267 D7 3.13805 0.00000 0.00000 -0.00010 -0.00010 3.13795 D8 0.00383 0.00000 0.00000 -0.00009 -0.00009 0.00373 D9 0.00285 0.00000 0.00000 0.00021 0.00021 0.00306 D10 3.02114 -0.00001 0.00000 0.00031 0.00031 3.02145 D11 -3.14022 0.00000 0.00000 0.00022 0.00022 -3.14000 D12 -0.12193 -0.00001 0.00000 0.00032 0.00032 -0.12161 D13 0.02068 0.00000 0.00000 -0.00027 -0.00027 0.02041 D14 3.03865 0.00000 0.00000 -0.00021 -0.00021 3.03844 D15 -2.99613 0.00001 0.00000 -0.00037 -0.00037 -2.99649 D16 0.02184 0.00001 0.00000 -0.00031 -0.00031 0.02154 D17 2.79838 0.00001 0.00000 0.00024 0.00024 2.79862 D18 0.04715 0.00000 0.00000 0.00001 0.00001 0.04716 D19 -0.47154 0.00000 0.00000 0.00035 0.00035 -0.47120 D20 3.06041 -0.00001 0.00000 0.00011 0.00011 3.06052 D21 -0.03429 -0.00001 0.00000 0.00016 0.00016 -0.03413 D22 3.11803 0.00000 0.00000 0.00014 0.00014 3.11818 D23 -3.05295 0.00000 0.00000 0.00010 0.00010 -3.05284 D24 0.09938 0.00000 0.00000 0.00008 0.00008 0.09946 D25 -2.90552 0.00001 0.00000 -0.00036 -0.00036 -2.90588 D26 -1.03580 0.00003 0.00000 0.00019 0.00019 -1.03562 D27 0.37611 0.00001 0.00000 -0.00021 -0.00021 0.37590 D28 0.10946 0.00000 0.00000 -0.00030 -0.00030 0.10917 D29 1.97918 0.00002 0.00000 0.00025 0.00025 1.97943 D30 -2.89209 0.00001 0.00000 -0.00015 -0.00015 -2.89224 D31 0.02334 0.00000 0.00000 0.00002 0.00002 0.02336 D32 -3.12593 0.00000 0.00000 0.00001 0.00001 -3.12592 D33 -3.12946 0.00000 0.00000 0.00004 0.00004 -3.12942 D34 0.00447 0.00000 0.00000 0.00003 0.00003 0.00449 D35 0.69725 0.00000 0.00000 0.00002 0.00002 0.69728 D36 2.87498 0.00000 0.00000 0.00011 0.00011 2.87509 D37 -1.78149 0.00000 0.00000 -0.00006 -0.00006 -1.78155 D38 -2.34452 0.00000 0.00000 0.00000 0.00000 -2.34451 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000826 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.949203D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,17) 2.1027 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5219 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3606 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5739 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5855 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0795 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0337 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5024 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9644 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2218 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8904 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7937 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3427 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4713 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2099 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6491 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9965 -DE/DX = 0.0 ! ! A25 A(14,11,17) 100.1372 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3643 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4679 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.3676 -DE/DX = 0.0 ! ! A29 A(15,17,18) 113.8497 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8416 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2466 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4667 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0936 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4841 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7969 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2192 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1634 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.0988 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9212 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9858 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1849 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.1018 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6654 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2516 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3354 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7013 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0173 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3486 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9648 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6502 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9209 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6941 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4743 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -59.3471 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5497 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2717 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 113.3988 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7043 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3372 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1024 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3046 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2558 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 39.9498 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) 164.7243 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) -102.0718 -DE/DX = 0.0 ! ! 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00097,0.00000327,0.00000010,0.00000066,0.00000276,0.00000391,0.0000001 7,0.00000006,0.00000008,0.00000067,0.00000013,0.00000115,0.00000449,-0 .00000636,0.00000644,0.00003980,0.00000929,0.00002171,-0.00000006,0.00 000021,0.00000025,0.00000004,-0.00000014,-0.00000033,-0.00001210,-0.00 000607,-0.00000554,-0.00000960,0.00001629,-0.00001399,-0.00000063,-0.0 0000198,-0.00000338,-0.00000966,-0.00001655,-0.00000631,-0.00000524,0. 00000052,-0.00000486,0.00000124,-0.00000324,0.00000292|||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa 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 Fri Mar 03 13:53:55 2017.