Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5284. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_ca lc.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; ------------ endo_ts_calc ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26975 -0.82575 -1.61505 C -2.42667 -1.27102 -1.06378 C -3.42685 -0.34775 -0.54255 C -3.15045 1.0731 -0.64807 C -1.90949 1.49178 -1.27948 C -1.0019 0.58911 -1.72959 H -5.25925 -0.27636 0.61043 H -0.51412 -1.51796 -1.98705 H -2.63809 -2.33567 -0.97439 C -4.65032 -0.81318 -0.10907 C -4.11485 2.00338 -0.31542 H -1.73086 2.56412 -1.36658 H -0.06392 0.898 -2.185 H -4.02353 3.04639 -0.59826 S -6.00383 0.1062 -1.77485 O -5.45373 1.46277 -1.71076 O -7.2795 -0.34057 -1.3067 H -4.89036 -1.86823 -0.12216 H -4.90915 1.81347 0.39851 Add virtual bond connecting atoms O16 and C11 Dist= 3.79D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3567 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4445 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4575 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4513 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3789 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4539 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3806 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3569 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0847 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0821 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0079 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0847 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4653 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4304 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7836 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4205 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7958 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5046 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3133 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1714 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6103 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4946 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.4851 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.4265 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6048 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4512 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5601 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2333 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2027 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.1217 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.7948 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.6531 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.4746 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.47 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.7595 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 96.7141 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.5113 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 97.6914 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.6828 calculate D2E/DX2 analytically ! ! A27 A(16,11,19) 85.5242 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 127.5653 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 122.0051 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3131 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.914 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8061 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0331 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2271 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.5721 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8879 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.313 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.7469 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5062 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5686 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.6721 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8274 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.6134 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.8559 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0699 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 155.8673 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 1.4416 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -31.6581 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 173.9161 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9202 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.7947 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7193 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.9956 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -165.5095 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -62.1317 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 26.9349 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.1099 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 109.4876 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -161.4458 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4123 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.7961 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3308 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4608 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 58.9742 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -177.6107 calculate D2E/DX2 analytically ! ! D37 D(19,11,16,15) -64.2831 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 100.9947 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 -1.269750 -0.825746 -1.615046 2 6 0 -2.426671 -1.271019 -1.063775 3 6 0 -3.426847 -0.347751 -0.542552 4 6 0 -3.150453 1.073103 -0.648074 5 6 0 -1.909490 1.491776 -1.279479 6 6 0 -1.001904 0.589108 -1.729591 7 1 0 -5.259248 -0.276363 0.610430 8 1 0 -0.514120 -1.517956 -1.987053 9 1 0 -2.638092 -2.335666 -0.974390 10 6 0 -4.650321 -0.813183 -0.109074 11 6 0 -4.114845 2.003380 -0.315415 12 1 0 -1.730862 2.564119 -1.366578 13 1 0 -0.063924 0.898002 -2.185003 14 1 0 -4.023528 3.046391 -0.598264 15 16 0 -6.003834 0.106195 -1.774851 16 8 0 -5.453727 1.462768 -1.710758 17 8 0 -7.279496 -0.340574 -1.306703 18 1 0 -4.890363 -1.868233 -0.122162 19 1 0 -4.909150 1.813469 0.398513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356700 0.000000 3 C 2.455970 1.457549 0.000000 4 C 2.842131 2.488288 1.451329 0.000000 5 C 2.427505 2.819050 2.495855 1.453942 0.000000 6 C 1.444532 2.435846 2.857816 2.453608 1.356880 7 H 4.601158 3.437411 2.166139 2.802125 4.233078 8 H 1.090193 2.138053 3.455422 3.931501 3.392080 9 H 2.136038 1.089111 2.181840 3.462471 3.908101 10 C 3.700861 2.462862 1.378919 2.469453 3.767604 11 C 4.217530 3.759210 2.460234 1.380626 2.460640 12 H 3.430094 3.909491 3.469059 2.180508 1.090602 13 H 2.179490 3.397702 3.944464 3.452459 2.139779 14 H 4.859072 4.626736 3.446641 2.158381 2.711095 15 S 4.827588 3.898518 2.892316 3.216570 4.350733 16 O 4.769918 4.129800 2.958197 2.566361 3.570498 17 O 6.037178 4.947186 3.927707 4.413759 5.674082 18 H 4.052693 2.704270 2.151853 3.457648 4.638388 19 H 4.925963 4.220788 2.784546 2.176350 3.452116 6 7 8 9 10 6 C 0.000000 7 H 4.934543 0.000000 8 H 2.178058 5.550199 0.000000 9 H 3.435366 3.690913 2.491063 0.000000 10 C 4.231246 1.084737 4.596919 2.667544 0.000000 11 C 3.700062 2.713683 5.306543 4.630590 2.874428 12 H 2.136311 4.942308 4.304508 4.998477 4.637966 13 H 1.087484 6.015394 2.465505 4.306801 5.317205 14 H 4.055657 3.745483 5.922663 5.570228 3.940620 15 S 5.025391 2.527909 5.728862 4.234577 2.334966 16 O 4.536779 2.906942 5.775878 4.785200 2.896689 17 O 6.360134 2.785843 6.900682 5.062949 2.927496 18 H 4.872624 1.790759 4.769907 2.453062 1.082091 19 H 4.614592 2.129525 6.008794 4.925230 2.687738 11 12 13 14 15 11 C 0.000000 12 H 2.665098 0.000000 13 H 4.596431 2.494884 0.000000 14 H 1.084534 2.465605 4.776168 0.000000 15 S 3.049187 4.946349 6.006473 3.735066 0.000000 16 O 2.007946 3.897584 5.440023 2.406444 1.465270 17 O 4.061008 6.263239 7.373599 4.751289 1.430412 18 H 3.953247 5.583615 5.933117 5.013143 2.805274 19 H 1.084749 3.712214 5.566763 1.816036 2.972647 16 17 18 19 16 O 0.000000 17 O 2.597833 0.000000 18 H 3.733173 3.073245 0.000000 19 H 2.206486 3.628526 3.718385 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 2.749092 -1.103001 -0.449366 2 6 0 1.592171 -1.548274 0.101905 3 6 0 0.591995 -0.625006 0.623128 4 6 0 0.868389 0.795848 0.517606 5 6 0 2.109352 1.214521 -0.113799 6 6 0 3.016938 0.311853 -0.563911 7 1 0 -1.240406 -0.553618 1.776110 8 1 0 3.504722 -1.795210 -0.821373 9 1 0 1.380750 -2.612921 0.191290 10 6 0 -0.631479 -1.090438 1.056606 11 6 0 -0.096003 1.726125 0.850265 12 1 0 2.287980 2.286864 -0.200898 13 1 0 3.954918 0.620748 -1.019323 14 1 0 -0.004686 2.769136 0.567416 15 16 0 -1.984992 -0.171060 -0.609171 16 8 0 -1.434885 1.185513 -0.545078 17 8 0 -3.260654 -0.617830 -0.141023 18 1 0 -0.871521 -2.145488 1.043518 19 1 0 -0.890308 1.536214 1.564193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0468145 0.6912285 0.5917522 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.195031443508 -2.084369026254 -0.849178523111 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 3.008767734199 -2.925813409372 0.192572691891 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.118708723217 -1.181090052261 1.177541416052 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 1.641017247396 1.503934968262 0.978133735058 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 3.986097328614 2.295112662306 -0.215048793877 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 5.701186590564 0.589317634821 -1.065637203003 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 -2.344027354546 -1.046186851297 3.356361632199 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 6.622965415948 -3.392456118384 -1.552169872628 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 2.609240275595 -4.937704733130 0.361485862279 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 -1.193321923163 -2.060629445130 1.996696120683 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 -0.181419805820 3.261903426935 1.606768140697 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 4.323654995755 4.321547308214 -0.379642050325 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 7.473711812903 1.173042989771 -1.926241160632 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 -0.008856007971 5.232908598839 1.072260993737 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 -3.751091095554 -0.323257232241 -1.151166207777 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 -2.711539942431 2.240294387609 -1.030047990742 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 -6.161742775144 -1.167528682476 -0.266494698119 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 -1.646935236392 -4.054385076066 1.971963385056 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 -1.682438662912 2.903023401006 2.955896539296 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 337.7591359166 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) = -0.413376774998E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-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=1.41D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=6.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.28D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.02D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=2.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.54D-07 Max=7.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.83D-07 Max=1.47D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.83D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.30D-09 Max=5.43D-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 -- -1.16638 -1.10213 -1.07686 -1.01745 -0.99135 Alpha occ. eigenvalues -- -0.90479 -0.84990 -0.77678 -0.75096 -0.71707 Alpha occ. eigenvalues -- -0.63666 -0.61318 -0.59248 -0.56556 -0.54641 Alpha occ. eigenvalues -- -0.53985 -0.53077 -0.51709 -0.51419 -0.49701 Alpha occ. eigenvalues -- -0.48055 -0.45832 -0.44621 -0.43702 -0.42745 Alpha occ. eigenvalues -- -0.39991 -0.37752 -0.34428 -0.31062 Alpha virt. eigenvalues -- -0.03800 -0.01554 0.02165 0.02994 0.04151 Alpha virt. eigenvalues -- 0.08791 0.09896 0.13992 0.14091 0.15849 Alpha virt. eigenvalues -- 0.16672 0.17840 0.18361 0.18923 0.20230 Alpha virt. eigenvalues -- 0.20432 0.20704 0.20989 0.21276 0.21982 Alpha virt. eigenvalues -- 0.22209 0.22344 0.23625 0.27244 0.28202 Alpha virt. eigenvalues -- 0.28817 0.29330 0.32452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16638 -1.10213 -1.07686 -1.01745 -0.99135 1 1 C 1S 0.00906 0.29462 -0.16397 0.37521 -0.13809 2 1PX -0.00578 -0.08542 0.03532 -0.01773 0.09465 3 1PY 0.00244 0.06390 -0.03192 0.06021 0.10532 4 1PZ 0.00244 0.04159 -0.01794 0.00935 -0.04402 5 2 C 1S 0.02178 0.31715 -0.14324 0.15710 -0.36695 6 1PX -0.01055 0.00769 -0.02795 0.15985 0.05234 7 1PY 0.00928 0.11531 -0.04299 0.01852 -0.01324 8 1PZ 0.00343 -0.00266 0.01082 -0.07548 -0.02467 9 3 C 1S 0.07066 0.39134 -0.08430 -0.26121 -0.33002 10 1PX -0.02966 0.04602 -0.05403 0.14829 0.04214 11 1PY 0.00868 0.04867 0.00891 -0.07453 0.18804 12 1PZ -0.00182 -0.03475 0.01728 -0.06166 -0.00300 13 4 C 1S 0.05097 0.39431 -0.06939 -0.30246 0.26263 14 1PX -0.02205 0.01726 -0.06128 0.17191 0.05321 15 1PY -0.01251 -0.06038 0.02655 -0.02817 0.20963 16 1PZ 0.00161 -0.02589 0.01640 -0.07028 -0.03502 17 5 C 1S 0.01379 0.31990 -0.13643 0.11479 0.39497 18 1PX -0.00773 -0.03482 -0.01388 0.14392 -0.02058 19 1PY -0.00554 -0.10509 0.05116 -0.08586 0.00337 20 1PZ 0.00264 0.01560 0.00434 -0.06937 0.01041 21 6 C 1S 0.00779 0.28918 -0.15930 0.34992 0.20385 22 1PX -0.00525 -0.10310 0.04400 -0.03511 -0.05535 23 1PY -0.00100 -0.02332 0.01644 -0.06456 0.12953 24 1PZ 0.00218 0.04964 -0.02191 0.01665 0.02834 25 7 H 1S 0.05623 0.06243 0.00032 -0.13083 -0.09846 26 8 H 1S 0.00169 0.08476 -0.05197 0.14496 -0.05655 27 9 H 1S 0.00812 0.09605 -0.04389 0.04286 -0.16901 28 10 C 1S 0.09562 0.17382 -0.01402 -0.28524 -0.31316 29 1PX -0.01584 0.09337 -0.01384 -0.06976 -0.10708 30 1PY 0.02995 0.04636 0.01319 -0.06398 0.00994 31 1PZ -0.02714 -0.03242 0.00179 0.01357 0.03818 32 11 C 1S 0.04360 0.20572 0.02870 -0.36206 0.28856 33 1PX -0.00821 0.05960 -0.03679 -0.05474 0.08681 34 1PY -0.02613 -0.07846 -0.00814 0.08483 -0.00843 35 1PZ -0.00529 -0.02800 -0.01141 0.00301 -0.03397 36 12 H 1S 0.00392 0.09937 -0.04047 0.02272 0.18202 37 13 H 1S 0.00134 0.08198 -0.04971 0.13303 0.08243 38 14 H 1S 0.01042 0.06948 0.00953 -0.12896 0.13872 39 15 S 1S 0.62120 -0.03760 0.04893 0.04313 -0.00945 40 1PX -0.15540 0.14418 0.29294 0.00083 -0.04142 41 1PY 0.11823 0.07787 0.31436 0.09931 0.02018 42 1PZ 0.12859 -0.00902 -0.05561 -0.04727 -0.01399 43 1D 0 -0.05251 0.00343 -0.01246 -0.01201 -0.00302 44 1D+1 -0.03206 0.01624 0.02958 -0.00249 -0.00527 45 1D-1 -0.01045 0.00627 0.01458 0.00055 0.00228 46 1D+2 0.01061 -0.02152 -0.07176 -0.01963 0.00353 47 1D-2 0.07168 -0.00542 0.01193 0.01205 0.00619 48 16 O 1S 0.38982 0.14960 0.60890 0.16996 0.03670 49 1PX -0.10416 0.02382 -0.04813 -0.07282 0.01949 50 1PY -0.20674 -0.03741 -0.17736 -0.05969 0.01699 51 1PZ 0.01749 0.01867 -0.00417 -0.05238 0.01878 52 17 O 1S 0.48814 -0.22187 -0.49268 -0.04600 0.05305 53 1PX 0.24206 -0.06842 -0.13338 -0.01197 0.00433 54 1PY 0.11074 -0.02236 -0.01937 0.01271 0.01003 55 1PZ -0.07470 0.03214 0.05487 -0.00817 -0.00949 56 18 H 1S 0.03456 0.05374 -0.01399 -0.09538 -0.14017 57 19 H 1S 0.03284 0.07905 0.02717 -0.15824 0.08771 6 7 8 9 10 O O O O O Eigenvalues -- -0.90479 -0.84990 -0.77678 -0.75096 -0.71707 1 1 C 1S 0.31696 0.25491 0.11322 0.14112 -0.19733 2 1PX -0.07843 0.18298 0.14780 -0.00226 -0.05737 3 1PY -0.15908 0.09753 0.16879 -0.12210 0.12922 4 1PZ 0.03617 -0.08952 -0.06804 -0.00275 0.02808 5 2 C 1S 0.26417 -0.20993 -0.30185 -0.03244 0.12995 6 1PX 0.18305 0.11138 0.03097 0.16311 -0.19849 7 1PY -0.03087 -0.04912 0.19660 -0.05204 0.03608 8 1PZ -0.08681 -0.05968 -0.00890 -0.08717 0.09368 9 3 C 1S -0.15908 -0.15832 0.18833 -0.17021 0.13320 10 1PX 0.14290 -0.24237 0.01356 -0.05132 0.11351 11 1PY 0.04014 -0.04368 0.32351 0.08250 -0.10631 12 1PZ -0.05555 0.10293 0.00841 0.00106 -0.07672 13 4 C 1S 0.08841 -0.21072 0.23245 0.13063 -0.16019 14 1PX -0.15103 -0.18125 -0.10164 0.08262 -0.12299 15 1PY 0.13372 0.10260 -0.27891 0.10201 -0.06959 16 1PZ 0.06317 0.08012 0.05728 -0.03001 0.06758 17 5 C 1S -0.29907 -0.16157 -0.28302 0.08442 -0.10819 18 1PX -0.13644 0.16627 -0.06909 -0.15044 0.20218 19 1PY 0.04429 -0.01914 -0.18673 0.06220 -0.06181 20 1PZ 0.06422 -0.08640 0.03605 0.07823 -0.10066 21 6 C 1S -0.23848 0.31901 0.09414 -0.16669 0.19197 22 1PX 0.04198 0.12775 0.06763 -0.05380 0.07206 23 1PY -0.21026 -0.12460 -0.22978 -0.06228 0.11191 24 1PZ -0.02331 -0.06550 -0.03370 0.02619 -0.03512 25 7 H 1S -0.12570 0.21336 -0.07238 0.10327 -0.18077 26 8 H 1S 0.16088 0.17015 0.06244 0.10992 -0.17161 27 9 H 1S 0.11084 -0.07950 -0.25544 -0.00751 0.06548 28 10 C 1S -0.32039 0.34017 -0.16506 0.09852 -0.24657 29 1PX -0.04148 -0.08647 0.06708 -0.16333 0.11460 30 1PY -0.00100 0.00614 0.15500 0.00349 0.03714 31 1PZ 0.01110 0.05174 -0.02678 0.01099 -0.11629 32 11 C 1S 0.38567 0.25396 -0.15116 -0.09494 0.21124 33 1PX 0.00996 -0.10140 0.04043 0.14514 -0.11808 34 1PY 0.00744 0.03980 -0.18407 -0.05386 0.09096 35 1PZ 0.00237 0.05490 0.00219 -0.00675 0.10810 36 12 H 1S -0.12409 -0.06169 -0.24799 0.05634 -0.06173 37 13 H 1S -0.11434 0.20217 0.04747 -0.12032 0.15417 38 14 H 1S 0.17954 0.12484 -0.17527 -0.07089 0.12975 39 15 S 1S -0.04350 0.01337 0.02235 0.42292 0.30545 40 1PX -0.04636 0.04743 -0.00145 0.07972 0.00478 41 1PY 0.01683 -0.05268 0.01727 -0.03442 0.00072 42 1PZ -0.01384 0.06786 -0.02154 -0.00324 -0.04179 43 1D 0 -0.00251 0.01161 -0.00344 0.00739 -0.00060 44 1D+1 -0.00536 0.00792 -0.00083 0.00743 0.00163 45 1D-1 0.00453 0.00200 0.00032 -0.00356 0.00691 46 1D+2 0.00664 0.00478 0.00131 -0.01036 0.00182 47 1D-2 0.00538 -0.00987 0.00432 -0.00635 -0.00168 48 16 O 1S 0.05326 -0.04863 -0.05389 -0.41497 -0.29079 49 1PX 0.03913 0.05001 -0.01399 -0.09413 -0.05876 50 1PY 0.04336 0.02271 -0.04878 -0.25258 -0.15397 51 1PZ 0.04213 0.07146 -0.02435 -0.04791 0.02157 52 17 O 1S 0.07360 -0.04755 -0.00436 -0.41771 -0.28386 53 1PX -0.00681 0.01602 0.00025 0.18976 0.14848 54 1PY 0.00819 -0.01415 0.00899 0.04603 0.06360 55 1PZ -0.00857 0.02567 -0.01235 -0.05018 -0.07774 56 18 H 1S -0.14141 0.16416 -0.17374 0.06746 -0.15384 57 19 H 1S 0.16793 0.18509 -0.07523 -0.10038 0.17803 11 12 13 14 15 O O O O O Eigenvalues -- -0.63666 -0.61318 -0.59248 -0.56556 -0.54641 1 1 C 1S 0.02834 -0.02949 0.18230 0.00512 -0.03186 2 1PX 0.27378 -0.12885 0.12142 -0.00179 0.15093 3 1PY -0.18422 -0.27452 -0.12995 -0.00984 -0.10470 4 1PZ 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0.82078 26 8 H 1S 0.85943 27 9 H 1S 0.83904 28 10 C 1S 1.12905 29 1PX 1.08621 30 1PY 1.17599 31 1PZ 1.16944 32 11 C 1S 1.13982 33 1PX 0.94729 34 1PY 1.06449 35 1PZ 0.89955 36 12 H 1S 0.85822 37 13 H 1S 0.84521 38 14 H 1S 0.85332 39 15 S 1S 1.87781 40 1PX 0.79538 41 1PY 0.82589 42 1PZ 0.83684 43 1D 0 0.07206 44 1D+1 0.05594 45 1D-1 0.04409 46 1D+2 0.09458 47 1D-2 0.19655 48 16 O 1S 1.88690 49 1PX 1.62147 50 1PY 1.50656 51 1PZ 1.62383 52 17 O 1S 1.87547 53 1PX 1.48264 54 1PY 1.63360 55 1PZ 1.64575 56 18 H 1S 0.82338 57 19 H 1S 0.85556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.049905 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.265620 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.784206 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169436 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.060306 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.228374 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 0.820777 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859433 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839035 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.560687 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.051147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858217 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 0.845212 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853322 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.799147 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638769 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.637464 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823383 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 0.855558 Mulliken charges: 1 1 C -0.049905 2 C -0.265620 3 C 0.215794 4 C -0.169436 5 C -0.060306 6 C -0.228374 7 H 0.179223 8 H 0.140567 9 H 0.160965 10 C -0.560687 11 C -0.051147 12 H 0.141783 13 H 0.154788 14 H 0.146678 15 S 1.200853 16 O -0.638769 17 O -0.637464 18 H 0.176617 19 H 0.144442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090662 2 C -0.104656 3 C 0.215794 4 C -0.169436 5 C 0.081477 6 C -0.073586 10 C -0.204847 11 C 0.239973 15 S 1.200853 16 O -0.638769 17 O -0.637464 APT charges: 1 1 C -0.049905 2 C -0.265620 3 C 0.215794 4 C -0.169436 5 C -0.060306 6 C -0.228374 7 H 0.179223 8 H 0.140567 9 H 0.160965 10 C -0.560687 11 C -0.051147 12 H 0.141783 13 H 0.154788 14 H 0.146678 15 S 1.200853 16 O -0.638769 17 O -0.637464 18 H 0.176617 19 H 0.144442 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090662 2 C -0.104656 3 C 0.215794 4 C -0.169436 5 C 0.081477 6 C -0.073586 10 C -0.204847 11 C 0.239973 15 S 1.200853 16 O -0.638769 17 O -0.637464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8281 Y= 0.6577 Z= -0.3973 Tot= 2.9307 N-N= 3.377591359166D+02 E-N=-6.040441175081D+02 KE=-3.430485991724D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166383 -0.902332 2 O -1.102133 -1.086543 3 O -1.076859 -0.886427 4 O -1.017448 -1.010444 5 O -0.991347 -1.002639 6 O -0.904795 -0.907777 7 O -0.849902 -0.860999 8 O -0.776784 -0.777470 9 O -0.750964 -0.658984 10 O -0.717072 -0.683403 11 O -0.636664 -0.621369 12 O -0.613184 -0.577943 13 O -0.592484 -0.608339 14 O -0.565558 -0.458395 15 O -0.546408 -0.421128 16 O -0.539849 -0.434896 17 O -0.530770 -0.525431 18 O -0.517085 -0.427124 19 O -0.514193 -0.526194 20 O -0.497014 -0.466785 21 O -0.480554 -0.444730 22 O -0.458323 -0.440624 23 O -0.446215 -0.337385 24 O -0.437020 -0.439753 25 O -0.427446 -0.274586 26 O -0.399906 -0.377855 27 O -0.377520 -0.365247 28 O -0.344281 -0.294268 29 O -0.310619 -0.333360 30 V -0.037996 -0.286963 31 V -0.015539 -0.181097 32 V 0.021649 -0.175537 33 V 0.029942 -0.231517 34 V 0.041514 -0.188624 35 V 0.087912 -0.181363 36 V 0.098959 -0.098697 37 V 0.139924 -0.212703 38 V 0.140909 -0.208647 39 V 0.158493 -0.223573 40 V 0.166715 -0.196728 41 V 0.178403 -0.225594 42 V 0.183611 -0.204237 43 V 0.189230 -0.213244 44 V 0.202303 -0.222736 45 V 0.204319 -0.235948 46 V 0.207042 -0.257097 47 V 0.209891 -0.241455 48 V 0.212762 -0.239910 49 V 0.219818 -0.221341 50 V 0.222088 -0.211800 51 V 0.223439 -0.225363 52 V 0.236249 -0.257790 53 V 0.272444 -0.065631 54 V 0.282023 -0.119336 55 V 0.288167 -0.097858 56 V 0.293298 -0.102541 57 V 0.324521 -0.034706 Total kinetic energy from orbitals=-3.430485991724D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 133.388 15.014 107.289 -15.380 -1.882 39.114 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 -0.000040361 0.000034923 -0.000002791 2 6 0.000126552 -0.000048809 -0.000023109 3 6 0.000070664 0.000030091 -0.000123471 4 6 -0.000004169 0.000150372 0.000054646 5 6 0.000086086 -0.000023922 -0.000058895 6 6 -0.000055895 -0.000010982 0.000004729 7 1 -0.000005142 -0.000001283 0.000008439 8 1 0.000006333 0.000003095 0.000007115 9 1 0.000007072 0.000011537 -0.000009674 10 6 -0.003296940 0.002120282 -0.003772426 11 6 -0.003878110 -0.001617770 -0.004018955 12 1 0.000000889 -0.000017643 0.000011356 13 1 0.000007496 -0.000002500 0.000021597 14 1 0.000014118 -0.000021556 0.000004684 15 16 0.003145666 -0.002150229 0.003899396 16 8 0.003851330 0.001552685 0.004041229 17 8 0.000005211 0.000001992 -0.000017463 18 1 -0.000040762 -0.000039943 0.000003076 19 1 -0.000000036 0.000029662 -0.000029482 ------------------------------------------------------------------- Cartesian Forces: Max 0.004041229 RMS 0.001491469 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 0.014860824 RMS 0.003133658 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09744 0.00754 0.00884 0.00964 0.01135 Eigenvalues --- 0.01626 0.01989 0.02282 0.02300 0.02510 Eigenvalues --- 0.02577 0.02802 0.03044 0.03312 0.04770 Eigenvalues --- 0.04993 0.06435 0.07343 0.07941 0.08738 Eigenvalues --- 0.10266 0.10827 0.10947 0.11149 0.11293 Eigenvalues --- 0.11949 0.14451 0.14881 0.15101 0.16521 Eigenvalues --- 0.21356 0.25019 0.25874 0.26250 0.26427 Eigenvalues --- 0.26644 0.27397 0.27526 0.28052 0.28220 Eigenvalues --- 0.30539 0.40946 0.41840 0.42918 0.46031 Eigenvalues --- 0.49736 0.63276 0.63585 0.66273 0.70812 Eigenvalues --- 0.97519 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 R7 1 -0.72036 -0.29091 -0.25150 0.22927 0.17587 D27 A28 R9 R6 D30 1 0.17032 -0.16244 0.15176 -0.14091 0.13374 RFO step: Lambda0=1.898408443D-03 Lambda=-1.23493809D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02352480 RMS(Int)= 0.00035975 Iteration 2 RMS(Cart)= 0.00041861 RMS(Int)= 0.00012934 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00012934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56379 0.00037 0.00000 -0.00428 -0.00428 2.55951 R2 2.72977 0.00064 0.00000 0.00601 0.00600 2.73578 R3 2.06017 0.00000 0.00000 -0.00003 -0.00003 2.06013 R4 2.75437 -0.00015 0.00000 0.00616 0.00616 2.76053 R5 2.05812 -0.00001 0.00000 0.00025 0.00025 2.05837 R6 2.74261 -0.00238 0.00000 0.01312 0.01313 2.75574 R7 2.60578 0.00108 0.00000 -0.01152 -0.01152 2.59426 R8 2.74755 -0.00035 0.00000 0.00849 0.00849 2.75605 R9 2.60901 -0.00274 0.00000 -0.01750 -0.01750 2.59151 R10 2.56413 0.00023 0.00000 -0.00482 -0.00482 2.55931 R11 2.06094 -0.00002 0.00000 0.00007 0.00007 2.06101 R12 2.05505 0.00000 0.00000 0.00030 0.00030 2.05535 R13 2.04986 0.00001 0.00000 0.00103 0.00103 2.05089 R14 2.04486 0.00005 0.00000 0.00112 0.00112 2.04597 R15 2.04947 -0.00002 0.00000 -0.00143 -0.00143 2.04804 R16 3.79447 -0.01001 0.00000 0.10917 0.10917 3.90364 R17 2.04988 -0.00002 0.00000 -0.00159 -0.00159 2.04829 R18 2.76896 0.00064 0.00000 -0.01978 -0.01978 2.74918 R19 2.70309 -0.00001 0.00000 -0.00363 -0.00363 2.69946 A1 2.10807 0.00015 0.00000 0.00060 0.00059 2.10867 A2 2.11919 -0.00007 0.00000 0.00179 0.00180 2.12098 A3 2.05592 -0.00008 0.00000 -0.00239 -0.00239 2.05353 A4 2.12066 -0.00077 0.00000 0.00177 0.00176 2.12242 A5 2.11732 0.00040 0.00000 0.00101 0.00101 2.11832 A6 2.04503 0.00038 0.00000 -0.00276 -0.00276 2.04227 A7 2.05269 0.00034 0.00000 -0.00156 -0.00156 2.05113 A8 2.10303 0.00281 0.00000 -0.00037 -0.00037 2.10265 A9 2.12031 -0.00335 0.00000 0.00217 0.00216 2.12248 A10 2.06693 0.00129 0.00000 -0.00427 -0.00427 2.06267 A11 2.10495 -0.00732 0.00000 0.00488 0.00487 2.10982 A12 2.10227 0.00585 0.00000 0.00000 0.00000 2.10227 A13 2.12162 -0.00109 0.00000 0.00214 0.00214 2.12377 A14 2.04611 0.00054 0.00000 -0.00386 -0.00386 2.04225 A15 2.11539 0.00054 0.00000 0.00172 0.00172 2.11711 A16 2.09585 0.00003 0.00000 0.00142 0.00142 2.09727 A17 2.06161 -0.00002 0.00000 -0.00287 -0.00287 2.05874 A18 2.12572 -0.00002 0.00000 0.00145 0.00145 2.12717 A19 2.14070 -0.00001 0.00000 0.00481 0.00466 2.14536 A20 2.12013 0.00004 0.00000 0.00511 0.00496 2.12509 A21 1.94552 -0.00002 0.00000 0.00180 0.00164 1.94715 A22 2.12511 0.00164 0.00000 0.00568 0.00539 2.13050 A23 1.68798 -0.01171 0.00000 -0.01641 -0.01626 1.67172 A24 2.15568 -0.00067 0.00000 0.00847 0.00769 2.16337 A25 1.70504 0.00905 0.00000 0.01846 0.01849 1.72353 A26 1.98414 -0.00030 0.00000 -0.00461 -0.00482 1.97932 A27 1.49268 0.00025 0.00000 -0.04855 -0.04840 1.44428 A28 2.22643 0.00001 0.00000 0.01698 0.01698 2.24342 A29 2.12939 -0.01486 0.00000 -0.00071 -0.00071 2.12868 D1 -0.02292 -0.00058 0.00000 0.00198 0.00198 -0.02093 D2 3.14009 -0.00112 0.00000 0.00137 0.00137 3.14146 D3 3.12075 0.00010 0.00000 0.00103 0.00103 3.12178 D4 0.00058 -0.00043 0.00000 0.00041 0.00041 0.00099 D5 0.00396 0.00044 0.00000 0.00071 0.00071 0.00467 D6 -3.13412 0.00055 0.00000 -0.00060 -0.00060 -3.13472 D7 -3.13964 -0.00022 0.00000 0.00164 0.00164 -3.13800 D8 0.00546 -0.00011 0.00000 0.00032 0.00032 0.00579 D9 0.01304 -0.00033 0.00000 -0.00227 -0.00226 0.01077 D10 3.02825 -0.00231 0.00000 -0.00004 -0.00004 3.02822 D11 3.13406 0.00019 0.00000 -0.00164 -0.00163 3.13243 D12 -0.13390 -0.00180 0.00000 0.00059 0.00059 -0.13331 D13 0.01444 0.00136 0.00000 -0.00010 -0.00010 0.01434 D14 3.01267 0.00039 0.00000 0.00471 0.00471 3.01738 D15 -2.99945 0.00289 0.00000 -0.00216 -0.00216 -3.00161 D16 -0.00122 0.00192 0.00000 0.00266 0.00266 0.00143 D17 2.72040 0.00088 0.00000 0.04215 0.04218 2.76257 D18 0.02516 0.00087 0.00000 0.00936 0.00934 0.03450 D19 -0.55254 -0.00088 0.00000 0.04419 0.04421 -0.50832 D20 3.03541 -0.00089 0.00000 0.01140 0.01137 3.04678 D21 -0.03351 -0.00154 0.00000 0.00275 0.00275 -0.03077 D22 3.12056 -0.00101 0.00000 0.00202 0.00201 3.12257 D23 -3.03197 0.00055 0.00000 -0.00247 -0.00246 -3.03443 D24 0.12210 0.00107 0.00000 -0.00320 -0.00319 0.11890 D25 -2.88868 0.00447 0.00000 -0.00573 -0.00570 -2.89438 D26 -1.08440 0.00804 0.00000 0.00715 0.00720 -1.07721 D27 0.47010 0.00054 0.00000 -0.06124 -0.06133 0.40878 D28 0.10664 0.00308 0.00000 -0.00116 -0.00112 0.10552 D29 1.91092 0.00665 0.00000 0.01173 0.01178 1.92270 D30 -2.81776 -0.00085 0.00000 -0.05667 -0.05674 -2.87450 D31 0.02465 0.00062 0.00000 -0.00303 -0.00303 0.02162 D32 -3.12058 0.00051 0.00000 -0.00168 -0.00167 -3.12226 D33 -3.12991 0.00008 0.00000 -0.00231 -0.00230 -3.13222 D34 0.00804 -0.00004 0.00000 -0.00095 -0.00095 0.00709 D35 1.02929 -0.00092 0.00000 -0.02166 -0.02117 1.00812 D36 -3.09989 0.00005 0.00000 -0.01547 -0.01539 -3.11528 D37 -1.12195 -0.00047 0.00000 -0.02612 -0.02668 -1.14863 D38 1.76269 0.00003 0.00000 0.03632 0.03632 1.79901 Item Value Threshold Converged? Maximum Force 0.014861 0.000450 NO RMS Force 0.003134 0.000300 NO Maximum Displacement 0.107572 0.001800 NO RMS Displacement 0.023437 0.001200 NO Predicted change in Energy= 3.427807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280973 -0.827476 -1.623605 2 6 0 -2.433733 -1.268654 -1.065932 3 6 0 -3.430203 -0.342510 -0.533698 4 6 0 -3.146556 1.084256 -0.635913 5 6 0 -1.901940 1.494983 -1.275658 6 6 0 -1.005926 0.589460 -1.735431 7 1 0 -5.270097 -0.254041 0.601589 8 1 0 -0.530076 -1.520306 -2.003899 9 1 0 -2.649951 -2.332538 -0.977351 10 6 0 -4.646143 -0.804763 -0.094994 11 6 0 -4.092189 2.016301 -0.292818 12 1 0 -1.717625 2.566758 -1.358232 13 1 0 -0.068757 0.892087 -2.197062 14 1 0 -3.996454 3.060671 -0.566123 15 16 0 -5.997397 0.088075 -1.781982 16 8 0 -5.474674 1.444172 -1.717104 17 8 0 -7.268602 -0.397499 -1.347416 18 1 0 -4.890228 -1.859563 -0.099668 19 1 0 -4.915103 1.822408 0.385469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354434 0.000000 3 C 2.458105 1.460811 0.000000 4 C 2.847921 2.495840 1.458275 0.000000 5 C 2.429091 2.822140 2.502494 1.458437 0.000000 6 C 1.447710 2.437098 2.861792 2.456839 1.354328 7 H 4.603632 3.443113 2.163773 2.798549 4.234103 8 H 1.090175 2.137058 3.458240 3.937143 3.391801 9 H 2.134703 1.089241 2.183079 3.469536 3.911320 10 C 3.696152 2.460219 1.372825 2.471791 3.770073 11 C 4.214380 3.760201 2.461756 1.371366 2.456611 12 H 3.432479 3.912625 3.475144 2.182063 1.090639 13 H 2.180646 3.397258 3.948459 3.456438 2.138464 14 H 4.858991 4.629790 3.450121 2.152536 2.709577 15 S 4.807075 3.879838 2.886884 3.230038 4.359876 16 O 4.770352 4.126835 2.961848 2.592035 3.600262 17 O 6.009398 4.920783 3.924088 4.437691 5.691019 18 H 4.051458 2.705034 2.149768 3.463239 4.643899 19 H 4.925968 4.221187 2.781486 2.171600 3.456255 6 7 8 9 10 6 C 0.000000 7 H 4.935212 0.000000 8 H 2.179362 5.555159 0.000000 9 H 3.437379 3.698428 2.491463 0.000000 10 C 4.229193 1.085284 4.593248 2.664101 0.000000 11 C 3.693512 2.709592 5.303210 4.632606 2.881736 12 H 2.135065 4.941444 4.304794 5.001740 4.641028 13 H 1.087645 6.016643 2.463689 4.306792 5.315116 14 H 4.051842 3.738052 5.921851 5.573947 3.947865 15 S 5.016806 2.515436 5.703309 4.208586 2.338585 16 O 4.549789 2.881339 5.772298 4.773870 2.894031 17 O 6.351831 2.795214 6.862900 5.021281 2.934573 18 H 4.874550 1.792697 4.769918 2.452117 1.082682 19 H 4.615197 2.117633 6.009265 4.924609 2.684253 11 12 13 14 15 11 C 0.000000 12 H 2.660200 0.000000 13 H 4.591079 2.495381 0.000000 14 H 1.083775 2.462610 4.773837 0.000000 15 S 3.092811 4.963857 5.997291 3.783967 0.000000 16 O 2.065717 3.937563 5.455190 2.474461 1.454801 17 O 4.126525 6.292875 7.363607 4.824553 1.428493 18 H 3.961880 5.589428 5.934410 5.022461 2.801660 19 H 1.083907 3.717312 5.569742 1.811833 2.979449 16 17 18 19 16 O 0.000000 17 O 2.597421 0.000000 18 H 3.724559 3.057968 0.000000 19 H 2.208392 3.670128 3.713877 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 2.723112 -1.134055 -0.449554 2 6 0 1.567996 -1.554376 0.119244 3 6 0 0.583636 -0.609669 0.641291 4 6 0 0.882061 0.812267 0.516374 5 6 0 2.128367 1.199918 -0.134384 6 6 0 3.012793 0.278000 -0.583897 7 1 0 -1.250567 -0.484344 1.782303 8 1 0 3.465021 -1.840560 -0.822250 9 1 0 1.340809 -2.614421 0.224770 10 6 0 -0.635366 -1.052180 1.091702 11 6 0 -0.052174 1.759473 0.849016 12 1 0 2.323761 2.268286 -0.233898 13 1 0 3.951246 0.563555 -1.053724 14 1 0 0.053577 2.798511 0.559557 15 16 0 -1.983889 -0.170477 -0.603310 16 8 0 -1.446476 1.180762 -0.561019 17 8 0 -3.258417 -0.635774 -0.156467 18 1 0 -0.890701 -2.104252 1.103955 19 1 0 -0.874336 1.584679 1.533378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0226022 0.6912837 0.5922328 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 337.4879500386 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.007844 -0.000875 0.003199 Ang= 0.98 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) = -0.374185476875E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9999 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 0.000208265 0.000258019 -0.000100684 2 6 -0.000276324 0.000055202 0.000227407 3 6 0.000786887 0.000270112 -0.000236939 4 6 0.000830720 -0.000774025 -0.000467873 5 6 -0.000290074 0.000079244 0.000254784 6 6 0.000101489 -0.000349861 -0.000050456 7 1 0.000104103 -0.000051198 0.000181516 8 1 -0.000006340 -0.000000248 -0.000004178 9 1 0.000000952 -0.000000811 -0.000005919 10 6 -0.001012751 0.000145384 -0.000301433 11 6 -0.001374475 0.000100376 -0.000694602 12 1 0.000001906 -0.000002077 -0.000005081 13 1 -0.000004276 0.000002823 -0.000008318 14 1 0.000088805 0.000125611 0.000125393 15 16 0.000147079 -0.001147564 0.000145710 16 8 0.000755794 0.001279413 0.000755259 17 8 -0.000066027 -0.000009522 0.000029356 18 1 0.000023409 -0.000017699 0.000046049 19 1 -0.000019142 0.000036820 0.000110010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374475 RMS 0.000430504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001310465 RMS 0.000344252 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.08282 0.00743 0.00873 0.00928 0.01134 Eigenvalues --- 0.01626 0.01913 0.02268 0.02292 0.02509 Eigenvalues --- 0.02534 0.02780 0.03044 0.03284 0.04746 Eigenvalues --- 0.04952 0.06430 0.07353 0.07918 0.08736 Eigenvalues --- 0.10266 0.10827 0.10947 0.11149 0.11293 Eigenvalues --- 0.11933 0.14451 0.14881 0.15101 0.16521 Eigenvalues --- 0.21356 0.24933 0.25866 0.26250 0.26427 Eigenvalues --- 0.26633 0.27395 0.27526 0.28052 0.28206 Eigenvalues --- 0.30564 0.40946 0.41836 0.42920 0.46030 Eigenvalues --- 0.49739 0.63276 0.63570 0.66269 0.70811 Eigenvalues --- 0.97415 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 R7 1 0.72077 0.30093 0.25840 -0.22018 -0.17125 D27 A28 R9 R6 D30 1 -0.16797 0.16528 -0.14523 0.13835 -0.12879 RFO step: Lambda0=5.359735120D-05 Lambda=-2.94260192D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00662007 RMS(Int)= 0.00003162 Iteration 2 RMS(Cart)= 0.00005065 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55951 0.00023 0.00000 -0.00026 -0.00026 2.55925 R2 2.73578 -0.00014 0.00000 0.00046 0.00046 2.73623 R3 2.06013 0.00000 0.00000 -0.00002 -0.00002 2.06011 R4 2.76053 -0.00022 0.00000 0.00045 0.00045 2.76098 R5 2.05837 0.00000 0.00000 0.00001 0.00001 2.05838 R6 2.75574 -0.00049 0.00000 0.00177 0.00177 2.75751 R7 2.59426 0.00073 0.00000 -0.00159 -0.00159 2.59268 R8 2.75605 -0.00026 0.00000 0.00040 0.00040 2.75644 R9 2.59151 0.00070 0.00000 -0.00124 -0.00124 2.59027 R10 2.55931 0.00024 0.00000 -0.00022 -0.00022 2.55909 R11 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05535 0.00000 0.00000 0.00003 0.00003 2.05539 R13 2.05089 0.00003 0.00000 -0.00036 -0.00036 2.05053 R14 2.04597 0.00001 0.00000 -0.00017 -0.00017 2.04580 R15 2.04804 0.00010 0.00000 0.00001 0.00001 2.04805 R16 3.90364 -0.00124 0.00000 0.01759 0.01759 3.92123 R17 2.04829 0.00008 0.00000 0.00004 0.00004 2.04833 R18 2.74918 0.00104 0.00000 -0.00118 -0.00118 2.74800 R19 2.69946 0.00007 0.00000 -0.00101 -0.00101 2.69845 A1 2.10867 -0.00002 0.00000 0.00014 0.00014 2.10881 A2 2.12098 0.00001 0.00000 0.00007 0.00007 2.12105 A3 2.05353 0.00001 0.00000 -0.00021 -0.00021 2.05333 A4 2.12242 -0.00010 0.00000 0.00002 0.00002 2.12244 A5 2.11832 0.00005 0.00000 0.00013 0.00013 2.11845 A6 2.04227 0.00005 0.00000 -0.00014 -0.00014 2.04213 A7 2.05113 0.00008 0.00000 -0.00015 -0.00015 2.05098 A8 2.10265 0.00035 0.00000 0.00049 0.00048 2.10314 A9 2.12248 -0.00045 0.00000 -0.00012 -0.00012 2.12236 A10 2.06267 0.00021 0.00000 -0.00026 -0.00026 2.06241 A11 2.10982 -0.00090 0.00000 0.00016 0.00016 2.10998 A12 2.10227 0.00068 0.00000 0.00065 0.00065 2.10291 A13 2.12377 -0.00014 0.00000 0.00001 0.00001 2.12378 A14 2.04225 0.00008 0.00000 -0.00016 -0.00016 2.04209 A15 2.11711 0.00007 0.00000 0.00015 0.00015 2.11726 A16 2.09727 -0.00003 0.00000 0.00028 0.00028 2.09754 A17 2.05874 0.00002 0.00000 -0.00027 -0.00027 2.05848 A18 2.12717 0.00001 0.00000 -0.00001 -0.00001 2.12716 A19 2.14536 -0.00008 0.00000 0.00115 0.00113 2.14649 A20 2.12509 -0.00001 0.00000 0.00108 0.00107 2.12616 A21 1.94715 0.00001 0.00000 0.00066 0.00065 1.94780 A22 2.13050 0.00023 0.00000 0.00082 0.00082 2.13131 A23 1.67172 -0.00098 0.00000 0.00068 0.00068 1.67239 A24 2.16337 -0.00017 0.00000 0.00090 0.00089 2.16426 A25 1.72353 0.00079 0.00000 0.00454 0.00454 1.72806 A26 1.97932 -0.00004 0.00000 -0.00120 -0.00120 1.97812 A27 1.44428 0.00012 0.00000 -0.00886 -0.00885 1.43542 A28 2.24342 -0.00004 0.00000 0.00281 0.00281 2.24623 A29 2.12868 -0.00131 0.00000 -0.00097 -0.00097 2.12771 D1 -0.02093 -0.00003 0.00000 0.00073 0.00074 -0.02020 D2 3.14146 -0.00007 0.00000 0.00040 0.00040 -3.14133 D3 3.12178 0.00001 0.00000 0.00049 0.00049 3.12227 D4 0.00099 -0.00002 0.00000 0.00015 0.00015 0.00114 D5 0.00467 0.00002 0.00000 0.00003 0.00003 0.00470 D6 -3.13472 0.00004 0.00000 -0.00017 -0.00017 -3.13490 D7 -3.13800 -0.00002 0.00000 0.00027 0.00027 -3.13773 D8 0.00579 0.00000 0.00000 0.00007 0.00007 0.00585 D9 0.01077 -0.00001 0.00000 -0.00039 -0.00039 0.01038 D10 3.02822 -0.00014 0.00000 0.00148 0.00148 3.02970 D11 3.13243 0.00002 0.00000 -0.00006 -0.00006 3.13237 D12 -0.13331 -0.00011 0.00000 0.00181 0.00181 -0.13150 D13 0.01434 0.00007 0.00000 -0.00067 -0.00067 0.01367 D14 3.01738 0.00005 0.00000 0.00391 0.00391 3.02129 D15 -3.00161 0.00014 0.00000 -0.00261 -0.00261 -3.00421 D16 0.00143 0.00012 0.00000 0.00197 0.00197 0.00340 D17 2.76257 -0.00013 0.00000 0.00817 0.00817 2.77075 D18 0.03450 0.00009 0.00000 -0.00068 -0.00068 0.03381 D19 -0.50832 -0.00023 0.00000 0.01012 0.01012 -0.49820 D20 3.04678 0.00000 0.00000 0.00127 0.00127 3.04805 D21 -0.03077 -0.00008 0.00000 0.00144 0.00144 -0.02932 D22 3.12257 -0.00007 0.00000 0.00084 0.00084 3.12341 D23 -3.03443 0.00007 0.00000 -0.00307 -0.00307 -3.03750 D24 0.11890 0.00008 0.00000 -0.00367 -0.00367 0.11523 D25 -2.89438 0.00020 0.00000 -0.00870 -0.00870 -2.90309 D26 -1.07721 0.00057 0.00000 -0.00255 -0.00255 -1.07975 D27 0.40878 0.00005 0.00000 -0.01274 -0.01274 0.39603 D28 0.10552 0.00014 0.00000 -0.00410 -0.00410 0.10142 D29 1.92270 0.00050 0.00000 0.00206 0.00206 1.92476 D30 -2.87450 -0.00001 0.00000 -0.00814 -0.00814 -2.88264 D31 0.02162 0.00004 0.00000 -0.00113 -0.00113 0.02049 D32 -3.12226 0.00002 0.00000 -0.00092 -0.00092 -3.12317 D33 -3.13222 0.00002 0.00000 -0.00050 -0.00050 -3.13272 D34 0.00709 0.00000 0.00000 -0.00029 -0.00029 0.00680 D35 1.00812 -0.00027 0.00000 -0.01250 -0.01250 0.99562 D36 -3.11528 -0.00010 0.00000 -0.01046 -0.01045 -3.12573 D37 -1.14863 -0.00018 0.00000 -0.01302 -0.01303 -1.16167 D38 1.79901 -0.00001 0.00000 0.01504 0.01504 1.81404 Item Value Threshold Converged? Maximum Force 0.001310 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.034001 0.001800 NO RMS Displacement 0.006625 0.001200 NO Predicted change in Energy= 1.208756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282431 -0.828302 -1.624863 2 6 0 -2.434128 -1.268942 -1.064909 3 6 0 -3.430000 -0.342193 -0.531962 4 6 0 -3.146074 1.085351 -0.635871 5 6 0 -1.901604 1.494984 -1.277078 6 6 0 -1.007070 0.588722 -1.737939 7 1 0 -5.270288 -0.248877 0.601790 8 1 0 -0.532252 -1.521401 -2.006052 9 1 0 -2.650363 -2.332722 -0.975060 10 6 0 -4.643948 -0.803420 -0.089304 11 6 0 -4.088908 2.017567 -0.288184 12 1 0 -1.716747 2.566620 -1.360182 13 1 0 -0.070500 0.890522 -2.201366 14 1 0 -3.990836 3.063421 -0.554923 15 16 0 -5.996955 0.089091 -1.788370 16 8 0 -5.484159 1.447848 -1.714519 17 8 0 -7.266064 -0.410442 -1.365409 18 1 0 -4.889075 -1.857894 -0.091100 19 1 0 -4.915227 1.821891 0.385470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354296 0.000000 3 C 2.458208 1.461046 0.000000 4 C 2.848392 2.496725 1.459210 0.000000 5 C 2.429401 2.822745 2.503281 1.458647 0.000000 6 C 1.447953 2.437290 2.862093 2.456935 1.354214 7 H 4.603989 3.444157 2.163507 2.797187 4.233111 8 H 1.090165 2.136965 3.458383 3.937590 3.391918 9 H 2.134657 1.089247 2.183203 3.470447 3.911930 10 C 3.695721 2.460044 1.371986 2.471805 3.770135 11 C 4.214498 3.760683 2.462124 1.370711 2.456686 12 H 3.432810 3.913229 3.475972 2.182146 1.090634 13 H 2.180708 3.397287 3.948764 3.456571 2.138370 14 H 4.860631 4.631716 3.451561 2.152426 2.710423 15 S 4.805734 3.880900 2.890299 3.232385 4.360030 16 O 4.779478 4.135895 2.970228 2.600293 3.609470 17 O 6.003814 4.916800 3.926153 4.443415 5.693495 18 H 4.052206 2.705907 2.149560 3.463744 4.644709 19 H 4.925664 4.220510 2.780439 2.171528 3.457291 6 7 8 9 10 6 C 0.000000 7 H 4.934667 0.000000 8 H 2.179439 5.556000 0.000000 9 H 3.437621 3.700388 2.491502 0.000000 10 C 4.228822 1.085095 4.592980 2.664153 0.000000 11 C 3.693388 2.706377 5.303317 4.633166 2.881941 12 H 2.135046 4.940042 4.304892 5.002351 4.641208 13 H 1.087663 6.016121 2.463480 4.306835 5.314760 14 H 4.052965 3.734475 5.923527 5.575997 3.949153 15 S 5.015090 2.520938 5.701233 4.210265 2.348197 16 O 4.558834 2.879219 5.781246 4.782249 2.900945 17 O 6.349182 2.806972 6.854843 5.015200 2.942510 18 H 4.875241 1.792862 4.770973 2.453300 1.082593 19 H 4.615546 2.112095 6.008947 4.923562 2.681652 11 12 13 14 15 11 C 0.000000 12 H 2.660412 0.000000 13 H 4.591090 2.495401 0.000000 14 H 1.083780 2.463075 4.775071 0.000000 15 S 3.100035 4.964039 5.994642 3.793750 0.000000 16 O 2.075027 3.945960 5.464004 2.486916 1.454178 17 O 4.141251 6.297448 7.359856 4.842698 1.427959 18 H 3.962109 5.590221 5.935123 5.024073 2.810494 19 H 1.083929 3.719167 5.570507 1.811142 2.983003 16 17 18 19 16 O 0.000000 17 O 2.598135 0.000000 18 H 3.730622 3.060891 0.000000 19 H 2.207610 3.684470 3.710609 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 2.720245 -1.137416 -0.451560 2 6 0 1.566984 -1.555055 0.122623 3 6 0 0.584915 -0.607854 0.645125 4 6 0 0.884421 0.814326 0.514766 5 6 0 2.129608 1.198493 -0.140654 6 6 0 3.011011 0.274186 -0.590852 7 1 0 -1.247379 -0.473816 1.787707 8 1 0 3.460205 -1.845571 -0.824971 9 1 0 1.339215 -2.614570 0.232207 10 6 0 -0.631527 -1.047393 1.102750 11 6 0 -0.045662 1.763175 0.851638 12 1 0 2.326132 2.266339 -0.243449 13 1 0 3.948162 0.557153 -1.064865 14 1 0 0.062693 2.803058 0.566188 15 16 0 -1.984443 -0.168991 -0.603725 16 8 0 -1.455804 1.184871 -0.556481 17 8 0 -3.256594 -0.646537 -0.164808 18 1 0 -0.888629 -2.098860 1.120709 19 1 0 -0.870107 1.588687 1.533360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0139097 0.6907486 0.5919377 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 337.3422273711 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000779 -0.000395 0.000072 Ang= 0.10 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) = -0.372777725107E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9999 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 0.000030606 0.000038079 -0.000012134 2 6 -0.000039451 0.000011404 0.000037486 3 6 0.000101767 0.000076134 -0.000069259 4 6 0.000130864 -0.000101684 -0.000037131 5 6 -0.000042636 -0.000003822 0.000039463 6 6 0.000009493 -0.000051236 -0.000004560 7 1 0.000018692 -0.000008680 0.000023973 8 1 -0.000001712 0.000000303 -0.000000766 9 1 -0.000000578 -0.000000170 -0.000001975 10 6 -0.000203512 0.000017428 -0.000052949 11 6 -0.000220223 0.000025346 -0.000136508 12 1 0.000000157 -0.000001017 -0.000001321 13 1 -0.000000328 0.000000658 -0.000000837 14 1 0.000031651 0.000010509 0.000001148 15 16 0.000103697 -0.000145227 0.000001142 16 8 0.000063182 0.000132457 0.000165262 17 8 0.000001457 -0.000007230 0.000021750 18 1 -0.000001633 0.000002150 -0.000005208 19 1 0.000018507 0.000004599 0.000032425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220223 RMS 0.000067361 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 0.000358346 RMS 0.000087638 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.07040 0.00542 0.00790 0.00907 0.01131 Eigenvalues --- 0.01626 0.01849 0.02254 0.02288 0.02471 Eigenvalues --- 0.02527 0.02772 0.03044 0.03275 0.04727 Eigenvalues --- 0.04954 0.06435 0.07352 0.07891 0.08736 Eigenvalues --- 0.10266 0.10827 0.10947 0.11149 0.11293 Eigenvalues --- 0.11926 0.14451 0.14881 0.15100 0.16521 Eigenvalues --- 0.21357 0.24854 0.25857 0.26250 0.26425 Eigenvalues --- 0.26616 0.27395 0.27525 0.28052 0.28190 Eigenvalues --- 0.30518 0.40945 0.41833 0.42907 0.46023 Eigenvalues --- 0.49739 0.63276 0.63562 0.66270 0.70809 Eigenvalues --- 0.97422 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 R7 1 -0.72811 -0.30301 -0.26014 0.21833 0.16760 A28 D27 R9 R6 D18 1 -0.16756 0.15431 0.14275 -0.13699 0.12730 RFO step: Lambda0=2.346073088D-06 Lambda=-2.32368046D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00248471 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55925 0.00004 0.00000 -0.00006 -0.00006 2.55919 R2 2.73623 -0.00002 0.00000 0.00007 0.00007 2.73631 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76098 -0.00004 0.00000 0.00007 0.00007 2.76105 R5 2.05838 0.00000 0.00000 0.00002 0.00002 2.05840 R6 2.75751 -0.00011 0.00000 0.00031 0.00031 2.75782 R7 2.59268 0.00015 0.00000 -0.00018 -0.00018 2.59250 R8 2.75644 -0.00005 0.00000 0.00012 0.00012 2.75656 R9 2.59027 0.00004 0.00000 -0.00033 -0.00033 2.58994 R10 2.55909 0.00003 0.00000 -0.00007 -0.00007 2.55903 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00002 0.00002 2.05540 R13 2.05053 0.00000 0.00000 -0.00001 -0.00001 2.05052 R14 2.04580 0.00000 0.00000 0.00001 0.00001 2.04582 R15 2.04805 0.00001 0.00000 0.00000 0.00000 2.04805 R16 3.92123 -0.00024 0.00000 0.00538 0.00538 3.92661 R17 2.04833 0.00001 0.00000 -0.00005 -0.00005 2.04828 R18 2.74800 0.00010 0.00000 -0.00043 -0.00043 2.74757 R19 2.69845 0.00001 0.00000 -0.00014 -0.00014 2.69831 A1 2.10881 0.00000 0.00000 -0.00003 -0.00003 2.10878 A2 2.12105 0.00000 0.00000 0.00004 0.00004 2.12109 A3 2.05333 0.00000 0.00000 -0.00001 -0.00001 2.05332 A4 2.12244 -0.00002 0.00000 0.00004 0.00004 2.12248 A5 2.11845 0.00001 0.00000 0.00000 0.00000 2.11845 A6 2.04213 0.00001 0.00000 -0.00004 -0.00004 2.04209 A7 2.05098 0.00001 0.00000 0.00003 0.00003 2.05100 A8 2.10314 0.00007 0.00000 -0.00011 -0.00011 2.10303 A9 2.12236 -0.00008 0.00000 0.00013 0.00013 2.12249 A10 2.06241 0.00005 0.00000 -0.00017 -0.00017 2.06224 A11 2.10998 -0.00027 0.00000 0.00022 0.00022 2.11020 A12 2.10291 0.00021 0.00000 0.00007 0.00007 2.10298 A13 2.12378 -0.00004 0.00000 0.00008 0.00008 2.12386 A14 2.04209 0.00002 0.00000 -0.00007 -0.00007 2.04203 A15 2.11726 0.00002 0.00000 -0.00001 -0.00001 2.11724 A16 2.09754 0.00000 0.00000 0.00005 0.00005 2.09760 A17 2.05848 0.00000 0.00000 -0.00005 -0.00005 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.14649 -0.00001 0.00000 0.00007 0.00007 2.14656 A20 2.12616 0.00000 0.00000 0.00019 0.00019 2.12635 A21 1.94780 0.00000 0.00000 0.00017 0.00017 1.94797 A22 2.13131 0.00008 0.00000 -0.00017 -0.00018 2.13114 A23 1.67239 -0.00033 0.00000 0.00033 0.00033 1.67273 A24 2.16426 -0.00007 0.00000 0.00026 0.00026 2.16452 A25 1.72806 0.00024 0.00000 0.00136 0.00136 1.72943 A26 1.97812 0.00001 0.00000 0.00009 0.00009 1.97821 A27 1.43542 0.00005 0.00000 -0.00292 -0.00292 1.43250 A28 2.24623 0.00000 0.00000 0.00071 0.00071 2.24694 A29 2.12771 -0.00036 0.00000 0.00046 0.00046 2.12817 D1 -0.02020 -0.00001 0.00000 0.00008 0.00008 -0.02012 D2 -3.14133 -0.00002 0.00000 -0.00003 -0.00003 -3.14135 D3 3.12227 0.00000 0.00000 0.00009 0.00009 3.12236 D4 0.00114 -0.00001 0.00000 -0.00002 -0.00002 0.00112 D5 0.00470 0.00001 0.00000 0.00013 0.00013 0.00483 D6 -3.13490 0.00001 0.00000 0.00010 0.00010 -3.13480 D7 -3.13773 -0.00001 0.00000 0.00012 0.00012 -3.13761 D8 0.00585 0.00000 0.00000 0.00009 0.00009 0.00594 D9 0.01038 -0.00001 0.00000 -0.00029 -0.00029 0.01010 D10 3.02970 -0.00004 0.00000 0.00020 0.00020 3.02990 D11 3.13237 0.00000 0.00000 -0.00018 -0.00018 3.13219 D12 -0.13150 -0.00003 0.00000 0.00031 0.00031 -0.13119 D13 0.01367 0.00003 0.00000 0.00028 0.00028 0.01396 D14 3.02129 0.00001 0.00000 0.00131 0.00131 3.02260 D15 -3.00421 0.00005 0.00000 -0.00019 -0.00019 -3.00441 D16 0.00340 0.00003 0.00000 0.00084 0.00084 0.00424 D17 2.77075 -0.00001 0.00000 0.00145 0.00145 2.77220 D18 0.03381 0.00001 0.00000 0.00006 0.00006 0.03387 D19 -0.49820 -0.00004 0.00000 0.00195 0.00195 -0.49625 D20 3.04805 -0.00002 0.00000 0.00056 0.00056 3.04861 D21 -0.02932 -0.00003 0.00000 -0.00009 -0.00009 -0.02941 D22 3.12341 -0.00003 0.00000 -0.00014 -0.00014 3.12327 D23 -3.03750 0.00002 0.00000 -0.00113 -0.00113 -3.03863 D24 0.11523 0.00003 0.00000 -0.00118 -0.00118 0.11405 D25 -2.90309 0.00009 0.00000 -0.00095 -0.00095 -2.90404 D26 -1.07975 0.00019 0.00000 0.00088 0.00088 -1.07888 D27 0.39603 0.00003 0.00000 -0.00242 -0.00242 0.39362 D28 0.10142 0.00006 0.00000 0.00009 0.00009 0.10151 D29 1.92476 0.00015 0.00000 0.00191 0.00191 1.92667 D30 -2.88264 -0.00001 0.00000 -0.00138 -0.00138 -2.88402 D31 0.02049 0.00001 0.00000 -0.00012 -0.00012 0.02037 D32 -3.12317 0.00001 0.00000 -0.00009 -0.00009 -3.12326 D33 -3.13272 0.00001 0.00000 -0.00007 -0.00007 -3.13279 D34 0.00680 0.00000 0.00000 -0.00004 -0.00004 0.00677 D35 0.99562 -0.00011 0.00000 -0.00684 -0.00684 0.98878 D36 -3.12573 -0.00007 0.00000 -0.00663 -0.00662 -3.13235 D37 -1.16167 -0.00007 0.00000 -0.00698 -0.00698 -1.16865 D38 1.81404 -0.00005 0.00000 0.00671 0.00671 1.82075 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.012909 0.001800 NO RMS Displacement 0.002483 0.001200 NO Predicted change in Energy= 1.122872D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283111 -0.828574 -1.625167 2 6 0 -2.434748 -1.268742 -1.064793 3 6 0 -3.430258 -0.341599 -0.531749 4 6 0 -3.145830 1.086011 -0.635717 5 6 0 -1.901346 1.495012 -1.277442 6 6 0 -1.007357 0.588390 -1.738547 7 1 0 -5.270648 -0.247206 0.601656 8 1 0 -0.533255 -1.521942 -2.006494 9 1 0 -2.651313 -2.332446 -0.974723 10 6 0 -4.643982 -0.802553 -0.088490 11 6 0 -4.087472 2.018645 -0.286608 12 1 0 -1.716107 2.566573 -1.360738 13 1 0 -0.070864 0.889796 -2.202406 14 1 0 -3.988518 3.064595 -0.552645 15 16 0 -5.996010 0.088477 -1.789786 16 8 0 -5.488132 1.448596 -1.711650 17 8 0 -7.264033 -0.417273 -1.371235 18 1 0 -4.889368 -1.856976 -0.089724 19 1 0 -4.914276 1.823036 0.386428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354266 0.000000 3 C 2.458240 1.461084 0.000000 4 C 2.848572 2.496919 1.459376 0.000000 5 C 2.429440 2.822778 2.503352 1.458709 0.000000 6 C 1.447992 2.437279 2.862112 2.457016 1.354178 7 H 4.604039 3.444257 2.163458 2.797036 4.233028 8 H 1.090162 2.136958 3.458425 3.937765 3.391932 9 H 2.134640 1.089256 2.183220 3.470636 3.911972 10 C 3.695607 2.459921 1.371891 2.471961 3.770208 11 C 4.214598 3.760849 2.462271 1.370538 2.456642 12 H 3.432846 3.913269 3.476061 2.182162 1.090640 13 H 2.180721 3.397264 3.948791 3.456650 2.138343 14 H 4.860689 4.631879 3.451703 2.152167 2.710204 15 S 4.804113 3.879465 2.889759 3.232720 4.359715 16 O 4.782801 4.138297 2.971837 2.602976 3.613271 17 O 6.000423 4.913338 3.925340 4.445272 5.694211 18 H 4.052195 2.705907 2.149594 3.463986 4.644865 19 H 4.925740 4.220568 2.780469 2.171495 3.457429 6 7 8 9 10 6 C 0.000000 7 H 4.934614 0.000000 8 H 2.179465 5.556103 0.000000 9 H 3.437630 3.700555 2.491514 0.000000 10 C 4.228765 1.085090 4.592857 2.663965 0.000000 11 C 3.693354 2.706104 5.303416 4.633362 2.882380 12 H 2.135012 4.939950 4.304892 5.002400 4.641345 13 H 1.087672 6.016086 2.463466 4.306828 5.314706 14 H 4.052811 3.734207 5.923583 5.576228 3.949672 15 S 5.013900 2.521474 5.699307 4.208586 2.348685 16 O 4.562677 2.876531 5.784621 4.784024 2.900847 17 O 6.347619 2.809770 6.850344 5.010218 2.942540 18 H 4.875288 1.792969 4.770951 2.453198 1.082600 19 H 4.615614 2.111688 6.009018 4.923592 2.681851 11 12 13 14 15 11 C 0.000000 12 H 2.660330 0.000000 13 H 4.591048 2.495358 0.000000 14 H 1.083780 2.462700 4.774880 0.000000 15 S 3.102840 4.964133 5.993307 3.797081 0.000000 16 O 2.077872 3.949834 5.468080 2.490701 1.453950 17 O 4.147367 6.299439 7.358054 4.850000 1.427883 18 H 3.962605 5.590425 5.935163 5.024708 2.810633 19 H 1.083903 3.719372 5.570605 1.811176 2.985758 16 17 18 19 16 O 0.000000 17 O 2.598302 0.000000 18 H 3.730412 3.058439 0.000000 19 H 2.207136 3.691845 3.710772 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 2.718544 -1.139852 -0.451014 2 6 0 1.565331 -1.555321 0.124763 3 6 0 0.584542 -0.606239 0.646361 4 6 0 0.885486 0.815587 0.513619 5 6 0 2.130635 1.197233 -0.143483 6 6 0 3.010626 0.271259 -0.592912 7 1 0 -1.247209 -0.468091 1.789234 8 1 0 3.457503 -1.849366 -0.823819 9 1 0 1.336541 -2.614421 0.236300 10 6 0 -0.631762 -1.043939 1.105828 11 6 0 -0.042564 1.766036 0.850879 12 1 0 2.328240 2.264698 -0.248201 13 1 0 3.947667 0.552440 -1.068225 14 1 0 0.067273 2.805503 0.564479 15 16 0 -1.983920 -0.168739 -0.603563 16 8 0 -1.459183 1.186326 -0.554354 17 8 0 -3.255216 -0.651029 -0.167612 18 1 0 -0.889847 -2.095131 1.126083 19 1 0 -0.867298 1.593233 1.532641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113944 0.6908445 0.5919345 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 337.3149304110 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_calc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000646 -0.000091 0.000152 Ang= 0.08 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) = -0.372774980059E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9999 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 -0.000006696 -0.000007629 0.000002559 2 6 0.000009693 -0.000003682 -0.000005301 3 6 -0.000037317 -0.000013033 0.000013161 4 6 -0.000006647 0.000014907 0.000028932 5 6 0.000006120 -0.000000707 -0.000007613 6 6 -0.000001328 0.000009771 0.000000754 7 1 0.000004237 -0.000004784 0.000002757 8 1 -0.000000020 -0.000000201 0.000000457 9 1 0.000000505 0.000000111 0.000000431 10 6 0.000027557 0.000007157 0.000005674 11 6 0.000004615 -0.000014260 -0.000034486 12 1 0.000000667 -0.000000204 0.000000510 13 1 0.000000092 0.000000160 0.000000959 14 1 -0.000004727 0.000000685 -0.000000373 15 16 -0.000009452 0.000018499 -0.000029305 16 8 -0.000008018 -0.000008908 0.000005463 17 8 0.000011895 0.000001081 0.000008176 18 1 -0.000000741 0.000003065 -0.000004761 19 1 0.000009567 -0.000002030 0.000012009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037317 RMS 0.000011512 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 0.000037584 RMS 0.000010615 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.07639 0.00539 0.00789 0.00907 0.01131 Eigenvalues --- 0.01628 0.01895 0.02266 0.02288 0.02485 Eigenvalues --- 0.02547 0.02779 0.03044 0.03291 0.04738 Eigenvalues --- 0.04960 0.06433 0.07354 0.07904 0.08736 Eigenvalues --- 0.10266 0.10827 0.10947 0.11149 0.11293 Eigenvalues --- 0.11956 0.14450 0.14881 0.15100 0.16521 Eigenvalues --- 0.21353 0.24912 0.25861 0.26250 0.26424 Eigenvalues --- 0.26621 0.27396 0.27526 0.28052 0.28198 Eigenvalues --- 0.30483 0.40945 0.41835 0.42903 0.46023 Eigenvalues --- 0.49742 0.63276 0.63573 0.66276 0.70810 Eigenvalues --- 0.97510 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 R7 1 -0.72751 -0.29854 -0.25727 0.22109 0.17063 A28 D27 R9 R6 D30 1 -0.16656 0.15532 0.14514 -0.13868 0.12495 RFO step: Lambda0=1.940101320D-08 Lambda=-7.75781014D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019862 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 -0.00001 0.00000 -0.00002 -0.00002 2.55917 R2 2.73631 0.00001 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76105 0.00001 0.00000 0.00005 0.00005 2.76110 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.59250 -0.00003 0.00000 -0.00009 -0.00009 2.59240 R8 2.75656 0.00001 0.00000 0.00000 0.00000 2.75656 R9 2.58994 -0.00002 0.00000 -0.00001 -0.00001 2.58994 R10 2.55903 -0.00001 0.00000 -0.00001 -0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R13 2.05052 0.00000 0.00000 -0.00004 -0.00004 2.05049 R14 2.04582 0.00000 0.00000 -0.00002 -0.00002 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92661 0.00001 0.00000 -0.00070 -0.00070 3.92591 R17 2.04828 0.00000 0.00000 0.00002 0.00002 2.04830 R18 2.74757 -0.00002 0.00000 -0.00003 -0.00003 2.74754 R19 2.69831 -0.00001 0.00000 -0.00003 -0.00003 2.69828 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12248 0.00000 0.00000 0.00001 0.00001 2.12248 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A7 2.05100 -0.00001 0.00000 -0.00003 -0.00003 2.05097 A8 2.10303 0.00000 0.00000 -0.00001 -0.00001 2.10302 A9 2.12249 0.00001 0.00000 0.00003 0.00003 2.12252 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11020 0.00001 0.00000 -0.00005 -0.00005 2.11015 A12 2.10298 -0.00001 0.00000 0.00001 0.00001 2.10299 A13 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.14656 0.00000 0.00000 0.00008 0.00008 2.14664 A20 2.12635 0.00000 0.00000 0.00002 0.00002 2.12637 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.13114 0.00001 0.00000 0.00007 0.00007 2.13121 A23 1.67273 0.00004 0.00000 0.00030 0.00030 1.67303 A24 2.16452 -0.00001 0.00000 -0.00013 -0.00013 2.16439 A25 1.72943 -0.00003 0.00000 -0.00035 -0.00035 1.72907 A26 1.97821 0.00000 0.00000 0.00000 0.00000 1.97821 A27 1.43250 0.00001 0.00000 0.00043 0.00043 1.43293 A28 2.24694 0.00000 0.00000 0.00002 0.00002 2.24696 A29 2.12817 0.00004 0.00000 0.00006 0.00006 2.12822 D1 -0.02012 0.00000 0.00000 -0.00002 -0.00002 -0.02013 D2 -3.14135 0.00000 0.00000 0.00001 0.00001 -3.14134 D3 3.12236 0.00000 0.00000 -0.00003 -0.00003 3.12233 D4 0.00112 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00483 0.00000 0.00000 0.00000 0.00000 0.00483 D6 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13761 0.00000 0.00000 0.00001 0.00001 -3.13760 D8 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D9 0.01010 0.00000 0.00000 -0.00003 -0.00003 0.01007 D10 3.02990 0.00001 0.00000 -0.00004 -0.00004 3.02987 D11 3.13219 0.00000 0.00000 -0.00006 -0.00006 3.13213 D12 -0.13119 0.00000 0.00000 -0.00007 -0.00007 -0.13126 D13 0.01396 0.00000 0.00000 0.00008 0.00008 0.01404 D14 3.02260 0.00000 0.00000 -0.00014 -0.00014 3.02246 D15 -3.00441 -0.00001 0.00000 0.00010 0.00010 -3.00431 D16 0.00424 -0.00001 0.00000 -0.00013 -0.00013 0.00411 D17 2.77220 -0.00001 0.00000 0.00001 0.00001 2.77221 D18 0.03387 -0.00001 0.00000 -0.00029 -0.00029 0.03358 D19 -0.49625 0.00000 0.00000 0.00000 0.00000 -0.49625 D20 3.04861 0.00000 0.00000 -0.00031 -0.00031 3.04830 D21 -0.02941 0.00000 0.00000 -0.00010 -0.00010 -0.02952 D22 3.12327 0.00000 0.00000 -0.00004 -0.00004 3.12323 D23 -3.03863 0.00000 0.00000 0.00013 0.00013 -3.03851 D24 0.11405 0.00000 0.00000 0.00019 0.00019 0.11424 D25 -2.90404 -0.00001 0.00000 0.00018 0.00018 -2.90386 D26 -1.07888 -0.00003 0.00000 -0.00002 -0.00002 -1.07890 D27 0.39362 0.00001 0.00000 0.00069 0.00069 0.39430 D28 0.10151 -0.00001 0.00000 -0.00005 -0.00005 0.10146 D29 1.92667 -0.00002 0.00000 -0.00025 -0.00025 1.92642 D30 -2.88402 0.00001 0.00000 0.00046 0.00046 -2.88356 D31 0.02037 0.00000 0.00000 0.00006 0.00006 0.02043 D32 -3.12326 0.00000 0.00000 0.00007 0.00007 -3.12319 D33 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D34 0.00677 0.00000 0.00000 0.00001 0.00001 0.00678 D35 0.98878 -0.00002 0.00000 -0.00014 -0.00014 0.98864 D36 -3.13235 -0.00001 0.00000 -0.00008 -0.00008 -3.13243 D37 -1.16865 0.00000 0.00000 0.00000 0.00000 -1.16864 D38 1.82075 -0.00002 0.00000 -0.00039 -0.00039 1.82036 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-2.908828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0779 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8241 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6464 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6089 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3783 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0032 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5138 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4949 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6097 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1576 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9055 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4921 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6882 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9994 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1834 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9393 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8772 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.989 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.831 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6107 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1052 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8402 -DE/DX = 0.0 ! ! A24 A(4,11,19) 124.018 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0888 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3432 -DE/DX = 0.0 ! ! A27 A(16,11,19) 82.0764 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.74 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9351 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1525 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9864 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8981 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2768 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6109 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7719 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3404 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5786 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6007 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4612 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5167 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7996 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1824 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1399 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2429 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8353 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 1.9408 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.433 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 174.6724 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6852 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9504 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1007 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5348 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3892 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8151 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.5526 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8161 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3902 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.2421 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1672 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9496 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4956 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3876 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6528 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4707 -DE/DX = 0.0 ! ! D37 D(19,11,16,15) -66.9585 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) 104.3216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283111 -0.828574 -1.625167 2 6 0 -2.434748 -1.268742 -1.064793 3 6 0 -3.430258 -0.341599 -0.531749 4 6 0 -3.145830 1.086011 -0.635717 5 6 0 -1.901346 1.495012 -1.277442 6 6 0 -1.007357 0.588390 -1.738547 7 1 0 -5.270648 -0.247206 0.601656 8 1 0 -0.533255 -1.521942 -2.006494 9 1 0 -2.651313 -2.332446 -0.974723 10 6 0 -4.643982 -0.802553 -0.088490 11 6 0 -4.087472 2.018645 -0.286608 12 1 0 -1.716107 2.566573 -1.360738 13 1 0 -0.070864 0.889796 -2.202406 14 1 0 -3.988518 3.064595 -0.552645 15 16 0 -5.996010 0.088477 -1.789786 16 8 0 -5.488132 1.448596 -1.711650 17 8 0 -7.264033 -0.417273 -1.371235 18 1 0 -4.889368 -1.856976 -0.089724 19 1 0 -4.914276 1.823036 0.386428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354266 0.000000 3 C 2.458240 1.461084 0.000000 4 C 2.848572 2.496919 1.459376 0.000000 5 C 2.429440 2.822778 2.503352 1.458709 0.000000 6 C 1.447992 2.437279 2.862112 2.457016 1.354178 7 H 4.604039 3.444257 2.163458 2.797036 4.233028 8 H 1.090162 2.136958 3.458425 3.937765 3.391932 9 H 2.134640 1.089256 2.183220 3.470636 3.911972 10 C 3.695607 2.459921 1.371891 2.471961 3.770208 11 C 4.214598 3.760849 2.462271 1.370538 2.456642 12 H 3.432846 3.913269 3.476061 2.182162 1.090640 13 H 2.180721 3.397264 3.948791 3.456650 2.138343 14 H 4.860689 4.631879 3.451703 2.152167 2.710204 15 S 4.804113 3.879465 2.889759 3.232720 4.359715 16 O 4.782801 4.138297 2.971837 2.602976 3.613271 17 O 6.000423 4.913338 3.925340 4.445272 5.694211 18 H 4.052195 2.705907 2.149594 3.463986 4.644865 19 H 4.925740 4.220568 2.780469 2.171495 3.457429 6 7 8 9 10 6 C 0.000000 7 H 4.934614 0.000000 8 H 2.179465 5.556103 0.000000 9 H 3.437630 3.700555 2.491514 0.000000 10 C 4.228765 1.085090 4.592857 2.663965 0.000000 11 C 3.693354 2.706104 5.303416 4.633362 2.882380 12 H 2.135012 4.939950 4.304892 5.002400 4.641345 13 H 1.087672 6.016086 2.463466 4.306828 5.314706 14 H 4.052811 3.734207 5.923583 5.576228 3.949672 15 S 5.013900 2.521474 5.699307 4.208586 2.348685 16 O 4.562677 2.876531 5.784621 4.784024 2.900847 17 O 6.347619 2.809770 6.850344 5.010218 2.942540 18 H 4.875288 1.792969 4.770951 2.453198 1.082600 19 H 4.615614 2.111688 6.009018 4.923592 2.681851 11 12 13 14 15 11 C 0.000000 12 H 2.660330 0.000000 13 H 4.591048 2.495358 0.000000 14 H 1.083780 2.462700 4.774880 0.000000 15 S 3.102840 4.964133 5.993307 3.797081 0.000000 16 O 2.077872 3.949834 5.468080 2.490701 1.453950 17 O 4.147367 6.299439 7.358054 4.850000 1.427883 18 H 3.962605 5.590425 5.935163 5.024708 2.810633 19 H 1.083903 3.719372 5.570605 1.811176 2.985758 16 17 18 19 16 O 0.000000 17 O 2.598302 0.000000 18 H 3.730412 3.058439 0.000000 19 H 2.207136 3.691845 3.710772 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 2.718544 -1.139852 -0.451014 2 6 0 1.565331 -1.555321 0.124763 3 6 0 0.584542 -0.606239 0.646361 4 6 0 0.885486 0.815587 0.513619 5 6 0 2.130635 1.197233 -0.143483 6 6 0 3.010626 0.271259 -0.592912 7 1 0 -1.247209 -0.468091 1.789234 8 1 0 3.457503 -1.849366 -0.823819 9 1 0 1.336541 -2.614421 0.236300 10 6 0 -0.631762 -1.043939 1.105828 11 6 0 -0.042564 1.766036 0.850879 12 1 0 2.328240 2.264698 -0.248201 13 1 0 3.947667 0.552440 -1.068225 14 1 0 0.067273 2.805503 0.564479 15 16 0 -1.983920 -0.168739 -0.603563 16 8 0 -1.459183 1.186326 -0.554354 17 8 0 -3.255216 -0.651029 -0.167612 18 1 0 -0.889847 -2.095131 1.126083 19 1 0 -0.867298 1.593233 1.532641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113944 0.6908445 0.5919345 ********************************************************************** 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 -- -1.16871 -1.10169 -1.08054 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84892 -0.77591 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63687 -0.61355 -0.59377 -0.56138 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44364 -0.43623 -0.42760 Alpha occ. eigenvalues -- -0.40143 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03885 -0.01310 0.02283 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13863 0.14010 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17957 0.18549 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21087 0.21235 0.21968 Alpha virt. eigenvalues -- 0.22122 0.22267 0.23443 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16871 -1.10169 -1.08054 -1.01846 -0.99244 1 1 C 1S 0.00816 0.29050 -0.16778 0.37549 -0.14891 2 1PX -0.00532 -0.08268 0.03727 -0.01593 0.09564 3 1PY 0.00230 0.06408 -0.03369 0.06207 0.10132 4 1PZ 0.00229 0.04143 -0.01937 0.00850 -0.04710 5 2 C 1S 0.02046 0.31363 -0.15213 0.15299 -0.36897 6 1PX -0.01011 0.00937 -0.02583 0.16206 0.04616 7 1PY 0.00879 0.11237 -0.04604 0.01496 -0.01342 8 1PZ 0.00328 -0.00478 0.01083 -0.07969 -0.02224 9 3 C 1S 0.06753 0.38701 -0.10571 -0.27093 -0.31980 10 1PX -0.02936 0.04243 -0.05037 0.15108 0.04397 11 1PY 0.00788 0.04433 0.00592 -0.07194 0.19086 12 1PZ -0.00165 -0.03437 0.01764 -0.06424 -0.00618 13 4 C 1S 0.04706 0.38670 -0.09353 -0.29623 0.27745 14 1PX -0.02075 0.01406 -0.05372 0.17125 0.05064 15 1PY -0.01161 -0.05886 0.02781 -0.02854 0.20611 16 1PZ 0.00199 -0.02345 0.01597 -0.07352 -0.03553 17 5 C 1S 0.01236 0.31341 -0.14621 0.12571 0.39194 18 1PX -0.00715 -0.03506 -0.00821 0.14047 -0.02508 19 1PY -0.00487 -0.10199 0.05330 -0.09073 0.00508 20 1PZ 0.00259 0.01688 0.00184 -0.06990 0.01298 21 6 C 1S 0.00693 0.28458 -0.16328 0.35596 0.19453 22 1PX -0.00476 -0.10056 0.04683 -0.03778 -0.05231 23 1PY -0.00079 -0.01981 0.01451 -0.06050 0.13278 24 1PZ 0.00206 0.05063 -0.02431 0.01931 0.02717 25 7 H 1S 0.05522 0.06383 -0.00552 -0.13607 -0.09488 26 8 H 1S 0.00148 0.08379 -0.05251 0.14489 -0.06085 27 9 H 1S 0.00778 0.09563 -0.04684 0.04018 -0.16973 28 10 C 1S 0.09253 0.17712 -0.02917 -0.29953 -0.30793 29 1PX -0.01509 0.09347 -0.01906 -0.07320 -0.10420 30 1PY 0.02791 0.04495 0.00935 -0.06393 0.01432 31 1PZ -0.02723 -0.03526 0.00454 0.01836 0.03988 32 11 C 1S 0.03904 0.20248 0.00437 -0.35195 0.29781 33 1PX -0.00704 0.05693 -0.03664 -0.04904 0.08986 34 1PY -0.02376 -0.08029 0.00037 0.08844 -0.01654 35 1PZ -0.00395 -0.02786 -0.00590 0.00474 -0.03659 36 12 H 1S 0.00349 0.09746 -0.04396 0.02713 0.18069 37 13 H 1S 0.00116 0.08090 -0.05034 0.13528 0.07827 38 14 H 1S 0.00919 0.06774 0.00096 -0.12345 0.14049 39 15 S 1S 0.62414 -0.03488 0.04119 0.03670 -0.00784 40 1PX -0.15324 0.15545 0.28730 -0.00743 -0.03910 41 1PY 0.12476 0.09515 0.32010 0.08980 0.01919 42 1PZ 0.11717 -0.01001 -0.05776 -0.04708 -0.01502 43 1D 0 -0.05506 0.00335 -0.01127 -0.01131 -0.00328 44 1D+1 -0.02966 0.01631 0.02714 -0.00321 -0.00484 45 1D-1 -0.01116 0.00662 0.01357 0.00005 0.00207 46 1D+2 0.00549 -0.02476 -0.07265 -0.01775 0.00297 47 1D-2 0.07477 -0.00616 0.00819 0.01075 0.00621 48 16 O 1S 0.40299 0.17188 0.59215 0.15148 0.03343 49 1PX -0.10524 0.01918 -0.04834 -0.06494 0.01661 50 1PY -0.21445 -0.04565 -0.17581 -0.05220 0.01444 51 1PZ 0.01642 0.01605 -0.00713 -0.04662 0.01547 52 17 O 1S 0.47652 -0.24378 -0.49714 -0.03444 0.04952 53 1PX 0.23626 -0.07408 -0.13663 -0.01029 0.00386 54 1PY 0.11702 -0.02566 -0.02512 0.01212 0.00986 55 1PZ -0.06827 0.03238 0.05101 -0.00947 -0.00913 56 18 H 1S 0.03374 0.05444 -0.01876 -0.10069 -0.13833 57 19 H 1S 0.03052 0.07829 0.01726 -0.15474 0.09021 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84892 -0.77591 -0.74767 -0.71678 1 1 C 1S 0.30813 0.26579 0.10557 0.14551 -0.19168 2 1PX -0.08561 0.18384 0.14764 0.00136 -0.05207 3 1PY -0.16063 0.08736 0.17028 -0.11662 0.12761 4 1PZ 0.04255 -0.09417 -0.07209 -0.00369 0.02521 5 2 C 1S 0.26834 -0.20908 -0.29716 -0.04880 0.12723 6 1PX 0.17804 0.11899 0.02563 0.16432 -0.19330 7 1PY -0.03355 -0.05231 0.20080 -0.04614 0.03848 8 1PZ -0.08745 -0.06515 -0.00814 -0.09066 0.09383 9 3 C 1S -0.15304 -0.16661 0.20032 -0.16261 0.13009 10 1PX 0.14891 -0.23831 0.02319 -0.05168 0.10681 11 1PY 0.04237 -0.03086 0.31804 0.09755 -0.10787 12 1PZ -0.06096 0.10572 0.00147 0.00067 -0.07648 13 4 C 1S 0.10523 -0.20151 0.22708 0.14003 -0.15573 14 1PX -0.14439 -0.18320 -0.10345 0.08951 -0.12486 15 1PY 0.13550 0.11257 -0.28261 0.08282 -0.05999 16 1PZ 0.06292 0.08341 0.06121 -0.03761 0.06830 17 5 C 1S -0.29638 -0.17199 -0.28258 0.08109 -0.10914 18 1PX -0.14323 0.15732 -0.06829 -0.15549 0.19418 19 1PY 0.05007 -0.02314 -0.18796 0.05886 -0.06541 20 1PZ 0.07048 -0.08483 0.03766 0.08286 -0.10087 21 6 C 1S -0.25342 0.30963 0.09795 -0.16788 0.18864 22 1PX 0.03504 0.12677 0.06209 -0.05794 0.07493 23 1PY -0.20857 -0.13703 -0.22855 -0.06915 0.10487 24 1PZ -0.01925 -0.06662 -0.03095 0.02957 -0.03902 25 7 H 1S -0.12882 0.21034 -0.07593 0.10794 -0.17712 26 8 H 1S 0.15551 0.17757 0.05643 0.11275 -0.16625 27 9 H 1S 0.11189 -0.08050 -0.25495 -0.02157 0.06546 28 10 C 1S -0.32731 0.32716 -0.16772 0.10095 -0.24093 29 1PX -0.03947 -0.09167 0.07838 -0.16439 0.11431 30 1PY 0.00043 0.01060 0.15465 0.00913 0.03072 31 1PZ 0.01142 0.05289 -0.03183 0.01547 -0.11705 32 11 C 1S 0.37824 0.26304 -0.15397 -0.11663 0.20953 33 1PX 0.01656 -0.09876 0.03085 0.14316 -0.11425 34 1PY 0.00055 0.04046 -0.18316 -0.06427 0.09306 35 1PZ -0.00080 0.05375 0.00329 -0.01979 0.09779 36 12 H 1S -0.12271 -0.06708 -0.24896 0.04950 -0.06185 37 13 H 1S -0.12191 0.19836 0.04970 -0.12437 0.15270 38 14 H 1S 0.17366 0.12868 -0.17566 -0.08353 0.13061 39 15 S 1S -0.03712 0.01425 0.00776 0.41377 0.31718 40 1PX -0.04399 0.04527 -0.00502 0.07479 0.00705 41 1PY 0.01869 -0.04692 0.01637 -0.03757 -0.00535 42 1PZ -0.01793 0.06682 -0.02190 0.00026 -0.04348 43 1D 0 -0.00344 0.01119 -0.00361 0.00862 -0.00013 44 1D+1 -0.00512 0.00717 -0.00104 0.00660 0.00163 45 1D-1 0.00400 0.00233 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00185 -0.00833 0.00241 47 1D-2 0.00601 -0.00887 0.00420 -0.00764 -0.00220 48 16 O 1S 0.05051 -0.04626 -0.03650 -0.41129 -0.30368 49 1PX 0.03120 0.04676 -0.00916 -0.08620 -0.05606 50 1PY 0.03598 0.02005 -0.03577 -0.24648 -0.16223 51 1PZ 0.03218 0.06664 -0.02035 -0.03947 0.01666 52 17 O 1S 0.06761 -0.04549 0.01000 -0.41198 -0.29662 53 1PX -0.00663 0.01564 -0.00526 0.19163 0.15661 54 1PY 0.00847 -0.01254 0.00729 0.05151 0.06848 55 1PZ -0.00958 0.02529 -0.01152 -0.04627 -0.07749 56 18 H 1S -0.14471 0.15786 -0.17706 0.06743 -0.15042 57 19 H 1S 0.16103 0.18876 -0.07483 -0.11680 0.17099 11 12 13 14 15 O O O O O Eigenvalues -- -0.63687 -0.61355 -0.59377 -0.56138 -0.54489 1 1 C 1S 0.03270 -0.03111 0.18268 0.00429 -0.02843 2 1PX 0.27512 -0.12699 0.10995 0.00957 0.16947 3 1PY -0.18985 -0.27660 -0.12773 0.00351 -0.10034 4 1PZ 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0.01954 0.00903 44 1D+1 -0.00110 0.00386 0.00300 -0.01031 -0.02039 45 1D-1 -0.00620 0.01344 0.00594 0.00229 -0.00231 46 1D+2 -0.00129 0.00341 0.00628 0.03314 0.04809 47 1D-2 0.00734 0.00049 -0.00742 0.03785 -0.02846 48 16 O 1S -0.01707 -0.02839 -0.01990 0.12511 0.22108 49 1PX -0.02627 0.05000 -0.03856 0.42049 -0.07970 50 1PY -0.04992 -0.03374 0.02339 0.08979 0.46993 51 1PZ -0.11503 0.14720 0.01694 0.27905 0.06486 52 17 O 1S 0.03593 0.03202 -0.02077 -0.06348 -0.31532 53 1PX -0.04650 -0.01051 0.00244 0.27829 0.38454 54 1PY 0.00607 -0.00703 0.03690 -0.20131 0.17799 55 1PZ -0.05936 0.09070 -0.04088 0.17396 -0.18932 56 18 H 1S -0.07756 -0.20239 -0.17713 -0.01970 0.04176 57 19 H 1S -0.18789 0.15699 0.12324 -0.08711 0.08529 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02331 0.02696 0.03764 -0.05880 0.00800 2 1PX 0.20268 -0.22867 -0.12222 -0.10164 0.11282 3 1PY 0.01527 0.07479 0.17695 -0.02848 0.30328 4 1PZ -0.07558 0.13373 0.05221 0.03698 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-0.00589 -0.02286 -0.00839 0.00146 45 1D-1 0.03558 -0.00642 0.02983 -0.00829 -0.01526 46 1D+2 -0.04133 0.00035 0.02525 0.00634 -0.00602 47 1D-2 -0.03911 -0.00124 -0.06339 -0.01589 0.05735 48 16 O 1S -0.16501 0.02514 0.01462 -0.00360 0.05779 49 1PX -0.19818 -0.01103 -0.20881 -0.02424 0.17654 50 1PY -0.20265 0.03693 0.17327 0.03509 -0.02637 51 1PZ 0.33140 -0.03087 0.28042 -0.05410 -0.05903 52 17 O 1S 0.08961 -0.02427 -0.14033 -0.00548 0.01107 53 1PX -0.13473 0.03736 0.13302 0.00444 0.10311 54 1PY 0.13560 0.01139 0.36535 0.06504 -0.26218 55 1PZ 0.40543 0.00887 0.15486 0.07304 -0.04552 56 18 H 1S -0.00250 0.02401 -0.09953 -0.26712 -0.26885 57 19 H 1S 0.10997 -0.09515 -0.11388 -0.27055 0.09147 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45781 -0.44364 -0.43623 -0.42760 1 1 C 1S 0.00769 -0.02964 0.00485 0.01692 -0.00619 2 1PX 0.10795 -0.27335 -0.09014 0.02554 -0.01664 3 1PY -0.15879 0.04015 0.02199 0.30215 -0.04325 4 1PZ 0.29501 0.12332 -0.25720 0.06162 0.02583 5 2 C 1S -0.04252 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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 0.852385 Mulliken charges: 1 1 C -0.055097 2 C -0.259791 3 C 0.204481 4 C -0.142421 5 C -0.069808 6 C -0.221115 7 H 0.178582 8 H 0.141278 9 H 0.160590 10 C -0.543427 11 C -0.089249 12 H 0.143332 13 H 0.154490 14 H 0.147758 15 S 1.198183 16 O -0.638872 17 O -0.633224 18 H 0.176695 19 H 0.147615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086181 2 C -0.099201 3 C 0.204481 4 C -0.142421 5 C 0.073523 6 C -0.066625 10 C -0.188150 11 C 0.206124 15 S 1.198183 16 O -0.638872 17 O -0.633224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8228 Y= 0.5571 Z= -0.3780 Tot= 2.9019 N-N= 3.373149304110D+02 E-N=-6.031466952525D+02 KE=-3.430462334000D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168710 -0.903633 2 O -1.101686 -1.079926 3 O -1.080538 -0.892982 4 O -1.018456 -1.014035 5 O -0.992444 -1.003331 6 O -0.905689 -0.908849 7 O -0.848923 -0.859795 8 O -0.775908 -0.777241 9 O -0.747667 -0.660518 10 O -0.716778 -0.679307 11 O -0.636870 -0.621379 12 O -0.613546 -0.579003 13 O -0.593766 -0.609629 14 O -0.561383 -0.453694 15 O -0.544886 -0.420949 16 O -0.540166 -0.425608 17 O -0.531531 -0.525534 18 O -0.518625 -0.427094 19 O -0.513121 -0.530801 20 O -0.496817 -0.469486 21 O -0.481669 -0.445757 22 O -0.457812 -0.442659 23 O -0.443642 -0.332490 24 O -0.436228 -0.436656 25 O -0.427598 -0.277502 26 O -0.401428 -0.384013 27 O -0.380403 -0.366180 28 O -0.343871 -0.288767 29 O -0.312837 -0.335493 30 V -0.038852 -0.289044 31 V -0.013098 -0.178052 32 V 0.022829 -0.163725 33 V 0.030625 -0.238874 34 V 0.040732 -0.195572 35 V 0.088660 -0.205985 36 V 0.100924 -0.068764 37 V 0.138630 -0.214494 38 V 0.140102 -0.210244 39 V 0.156052 -0.225801 40 V 0.165478 -0.197080 41 V 0.179566 -0.216201 42 V 0.185487 -0.207831 43 V 0.189849 -0.214352 44 V 0.203134 -0.217413 45 V 0.205682 -0.238993 46 V 0.209834 -0.244560 47 V 0.210870 -0.255911 48 V 0.212347 -0.238427 49 V 0.219681 -0.221982 50 V 0.221216 -0.212583 51 V 0.222673 -0.224502 52 V 0.234433 -0.256044 53 V 0.279234 -0.063817 54 V 0.288634 -0.119638 55 V 0.294530 -0.095718 56 V 0.299871 -0.102753 57 V 0.331079 -0.035816 Total kinetic energy from orbitals=-3.430462334000D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||endo_ts_calc||0,1|C,-1.2831110224,-0.8285 7369,-1.6251666491|C,-2.4347484226,-1.2687420042,-1.0647925156|C,-3.43 02575557,-0.3415990647,-0.5317492051|C,-3.1458297099,1.0860106505,-0.6 357168821|C,-1.901346094,1.4950123223,-1.2774422266|C,-1.0073571994,0. 5883896552,-1.7385470755|H,-5.270647609,-0.2472063216,0.6016558262|H,- 0.5332550885,-1.5219416034,-2.0064938982|H,-2.6513134004,-2.3324457533 ,-0.9747227943|C,-4.643982258,-0.8025529046,-0.0884898634|C,-4.0874718 943,2.0186453417,-0.2866075897|H,-1.7161065363,2.5665732285,-1.3607384 637|H,-0.0708636433,0.8897959818,-2.2024056712|H,-3.9885176886,3.06459 54273,-0.5526453639|S,-5.9960101665,0.0884771419,-1.7897862859|O,-5.48 81322312,1.4485964435,-1.7116503996|O,-7.2640327182,-0.4172732321,-1.3 71234948|H,-4.889367664,-1.8569757182,-0.0897239942|H,-4.9142763776,1. 8230359993,0.3864282497||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037 277|RMSD=6.048e-009|RMSF=1.151e-005|Dipole=1.1087201,0.2353204,-0.1373 574|PG=C01 [X(C8H8O2S1)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 13:29:00 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_calc.chk" ------------ endo_ts_calc ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2831110224,-0.82857369,-1.6251666491 C,0,-2.4347484226,-1.2687420042,-1.0647925156 C,0,-3.4302575557,-0.3415990647,-0.5317492051 C,0,-3.1458297099,1.0860106505,-0.6357168821 C,0,-1.901346094,1.4950123223,-1.2774422266 C,0,-1.0073571994,0.5883896552,-1.7385470755 H,0,-5.270647609,-0.2472063216,0.6016558262 H,0,-0.5332550885,-1.5219416034,-2.0064938982 H,0,-2.6513134004,-2.3324457533,-0.9747227943 C,0,-4.643982258,-0.8025529046,-0.0884898634 C,0,-4.0874718943,2.0186453417,-0.2866075897 H,0,-1.7161065363,2.5665732285,-1.3607384637 H,0,-0.0708636433,0.8897959818,-2.2024056712 H,0,-3.9885176886,3.0645954273,-0.5526453639 S,0,-5.9960101665,0.0884771419,-1.7897862859 O,0,-5.4881322312,1.4485964435,-1.7116503996 O,0,-7.2640327182,-0.4172732321,-1.371234948 H,0,-4.889367664,-1.8569757182,-0.0897239942 H,0,-4.9142763776,1.8230359993,0.3864282497 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0779 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8241 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5295 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6464 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6089 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3783 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0032 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5138 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4949 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6097 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1576 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9055 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4921 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6882 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9994 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1834 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9393 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8772 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.989 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.831 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.6107 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1052 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8402 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 124.018 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.0888 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3432 calculate D2E/DX2 analytically ! ! A27 A(16,11,19) 82.0764 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.74 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.9351 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1525 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9864 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8981 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0643 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2768 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6109 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7719 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3404 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5786 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6007 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4612 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5167 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7996 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1824 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1399 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2429 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8353 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 1.9408 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.433 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 174.6724 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6852 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9504 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.1007 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5348 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3892 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.8151 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 22.5526 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.8161 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.3902 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.2421 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1672 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9496 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4956 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3876 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 56.6528 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.4707 calculate D2E/DX2 analytically ! ! D37 D(19,11,16,15) -66.9585 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 104.3216 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 -1.283111 -0.828574 -1.625167 2 6 0 -2.434748 -1.268742 -1.064793 3 6 0 -3.430258 -0.341599 -0.531749 4 6 0 -3.145830 1.086011 -0.635717 5 6 0 -1.901346 1.495012 -1.277442 6 6 0 -1.007357 0.588390 -1.738547 7 1 0 -5.270648 -0.247206 0.601656 8 1 0 -0.533255 -1.521942 -2.006494 9 1 0 -2.651313 -2.332446 -0.974723 10 6 0 -4.643982 -0.802553 -0.088490 11 6 0 -4.087472 2.018645 -0.286608 12 1 0 -1.716107 2.566573 -1.360738 13 1 0 -0.070864 0.889796 -2.202406 14 1 0 -3.988518 3.064595 -0.552645 15 16 0 -5.996010 0.088477 -1.789786 16 8 0 -5.488132 1.448596 -1.711650 17 8 0 -7.264033 -0.417273 -1.371235 18 1 0 -4.889368 -1.856976 -0.089724 19 1 0 -4.914276 1.823036 0.386428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354266 0.000000 3 C 2.458240 1.461084 0.000000 4 C 2.848572 2.496919 1.459376 0.000000 5 C 2.429440 2.822778 2.503352 1.458709 0.000000 6 C 1.447992 2.437279 2.862112 2.457016 1.354178 7 H 4.604039 3.444257 2.163458 2.797036 4.233028 8 H 1.090162 2.136958 3.458425 3.937765 3.391932 9 H 2.134640 1.089256 2.183220 3.470636 3.911972 10 C 3.695607 2.459921 1.371891 2.471961 3.770208 11 C 4.214598 3.760849 2.462271 1.370538 2.456642 12 H 3.432846 3.913269 3.476061 2.182162 1.090640 13 H 2.180721 3.397264 3.948791 3.456650 2.138343 14 H 4.860689 4.631879 3.451703 2.152167 2.710204 15 S 4.804113 3.879465 2.889759 3.232720 4.359715 16 O 4.782801 4.138297 2.971837 2.602976 3.613271 17 O 6.000423 4.913338 3.925340 4.445272 5.694211 18 H 4.052195 2.705907 2.149594 3.463986 4.644865 19 H 4.925740 4.220568 2.780469 2.171495 3.457429 6 7 8 9 10 6 C 0.000000 7 H 4.934614 0.000000 8 H 2.179465 5.556103 0.000000 9 H 3.437630 3.700555 2.491514 0.000000 10 C 4.228765 1.085090 4.592857 2.663965 0.000000 11 C 3.693354 2.706104 5.303416 4.633362 2.882380 12 H 2.135012 4.939950 4.304892 5.002400 4.641345 13 H 1.087672 6.016086 2.463466 4.306828 5.314706 14 H 4.052811 3.734207 5.923583 5.576228 3.949672 15 S 5.013900 2.521474 5.699307 4.208586 2.348685 16 O 4.562677 2.876531 5.784621 4.784024 2.900847 17 O 6.347619 2.809770 6.850344 5.010218 2.942540 18 H 4.875288 1.792969 4.770951 2.453198 1.082600 19 H 4.615614 2.111688 6.009018 4.923592 2.681851 11 12 13 14 15 11 C 0.000000 12 H 2.660330 0.000000 13 H 4.591048 2.495358 0.000000 14 H 1.083780 2.462700 4.774880 0.000000 15 S 3.102840 4.964133 5.993307 3.797081 0.000000 16 O 2.077872 3.949834 5.468080 2.490701 1.453950 17 O 4.147367 6.299439 7.358054 4.850000 1.427883 18 H 3.962605 5.590425 5.935163 5.024708 2.810633 19 H 1.083903 3.719372 5.570605 1.811176 2.985758 16 17 18 19 16 O 0.000000 17 O 2.598302 0.000000 18 H 3.730412 3.058439 0.000000 19 H 2.207136 3.691845 3.710772 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 2.718544 -1.139852 -0.451014 2 6 0 1.565331 -1.555321 0.124763 3 6 0 0.584542 -0.606239 0.646361 4 6 0 0.885486 0.815587 0.513619 5 6 0 2.130635 1.197233 -0.143483 6 6 0 3.010626 0.271259 -0.592912 7 1 0 -1.247209 -0.468091 1.789234 8 1 0 3.457503 -1.849366 -0.823819 9 1 0 1.336541 -2.614421 0.236300 10 6 0 -0.631762 -1.043939 1.105828 11 6 0 -0.042564 1.766036 0.850879 12 1 0 2.328240 2.264698 -0.248201 13 1 0 3.947667 0.552440 -1.068225 14 1 0 0.067273 2.805503 0.564479 15 16 0 -1.983920 -0.168739 -0.603563 16 8 0 -1.459183 1.186326 -0.554354 17 8 0 -3.255216 -0.651029 -0.167612 18 1 0 -0.889847 -2.095131 1.126083 19 1 0 -0.867298 1.593233 1.532641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113944 0.6908445 0.5919345 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137304492763 -2.154008679256 -0.852293601085 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 2.958046160739 -2.939130275492 0.235768329810 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.104623716334 -1.145625663040 1.221445827024 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 1.673325551288 1.541236650065 0.970598427971 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 4.026317072766 2.262441887397 -0.271144084103 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 5.689258707542 0.512604295049 -1.120441939945 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 -2.356882975164 -0.884563380223 3.381162119896 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 6.533734241090 -3.494795639886 -1.556792469208 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 2.525697289534 -4.940540092325 0.446541351512 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 -1.193856394167 -1.972759391242 2.089712124225 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 -0.080435123326 3.337324561048 1.607928670371 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 4.399736837214 4.279658067852 -0.469031421019 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 7.460009490644 1.043959365119 -2.018652936464 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 0.127127557487 5.301631504382 1.066711572779 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 -3.749064583252 -0.318869828428 -1.140567973635 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 -2.757455496662 2.241830705794 -1.047577653316 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 -6.151465886189 -1.230265955185 -0.316741446837 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 -1.681567101242 -3.959224428926 2.127987882102 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 -1.638956048361 3.010773546797 2.896271754188 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 337.3149304110 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_calc.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) = -0.372774980252E-02 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -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 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16871 -1.10169 -1.08054 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84892 -0.77591 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63687 -0.61355 -0.59377 -0.56138 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44364 -0.43623 -0.42760 Alpha occ. eigenvalues -- -0.40143 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03885 -0.01310 0.02283 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13863 0.14010 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17957 0.18549 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21087 0.21235 0.21968 Alpha virt. eigenvalues -- 0.22122 0.22267 0.23443 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16871 -1.10169 -1.08054 -1.01846 -0.99244 1 1 C 1S 0.00816 0.29050 -0.16778 0.37549 -0.14891 2 1PX -0.00532 -0.08268 0.03727 -0.01593 0.09564 3 1PY 0.00230 0.06408 -0.03369 0.06207 0.10132 4 1PZ 0.00229 0.04143 -0.01937 0.00850 -0.04710 5 2 C 1S 0.02046 0.31363 -0.15213 0.15299 -0.36897 6 1PX -0.01011 0.00937 -0.02583 0.16206 0.04616 7 1PY 0.00879 0.11237 -0.04604 0.01496 -0.01342 8 1PZ 0.00328 -0.00478 0.01083 -0.07969 -0.02224 9 3 C 1S 0.06753 0.38701 -0.10571 -0.27093 -0.31980 10 1PX -0.02936 0.04243 -0.05037 0.15108 0.04397 11 1PY 0.00788 0.04433 0.00592 -0.07194 0.19086 12 1PZ -0.00165 -0.03437 0.01764 -0.06424 -0.00618 13 4 C 1S 0.04706 0.38670 -0.09353 -0.29623 0.27745 14 1PX -0.02075 0.01406 -0.05372 0.17125 0.05064 15 1PY -0.01161 -0.05886 0.02781 -0.02854 0.20611 16 1PZ 0.00199 -0.02345 0.01597 -0.07352 -0.03553 17 5 C 1S 0.01236 0.31341 -0.14621 0.12571 0.39194 18 1PX -0.00715 -0.03506 -0.00821 0.14047 -0.02508 19 1PY -0.00487 -0.10199 0.05330 -0.09073 0.00508 20 1PZ 0.00259 0.01688 0.00184 -0.06990 0.01298 21 6 C 1S 0.00693 0.28458 -0.16328 0.35596 0.19453 22 1PX -0.00476 -0.10056 0.04683 -0.03778 -0.05231 23 1PY -0.00079 -0.01981 0.01451 -0.06050 0.13278 24 1PZ 0.00206 0.05063 -0.02431 0.01931 0.02717 25 7 H 1S 0.05522 0.06383 -0.00552 -0.13607 -0.09488 26 8 H 1S 0.00148 0.08379 -0.05251 0.14489 -0.06085 27 9 H 1S 0.00778 0.09563 -0.04684 0.04018 -0.16973 28 10 C 1S 0.09253 0.17712 -0.02917 -0.29953 -0.30793 29 1PX -0.01509 0.09347 -0.01906 -0.07320 -0.10420 30 1PY 0.02791 0.04495 0.00935 -0.06393 0.01432 31 1PZ -0.02723 -0.03526 0.00454 0.01836 0.03988 32 11 C 1S 0.03904 0.20248 0.00437 -0.35195 0.29781 33 1PX -0.00704 0.05693 -0.03664 -0.04904 0.08986 34 1PY -0.02376 -0.08029 0.00037 0.08844 -0.01654 35 1PZ -0.00395 -0.02786 -0.00590 0.00474 -0.03659 36 12 H 1S 0.00349 0.09746 -0.04396 0.02713 0.18069 37 13 H 1S 0.00116 0.08090 -0.05034 0.13528 0.07827 38 14 H 1S 0.00919 0.06774 0.00096 -0.12345 0.14049 39 15 S 1S 0.62414 -0.03488 0.04119 0.03670 -0.00784 40 1PX -0.15324 0.15545 0.28730 -0.00743 -0.03910 41 1PY 0.12476 0.09515 0.32010 0.08980 0.01919 42 1PZ 0.11717 -0.01001 -0.05776 -0.04708 -0.01502 43 1D 0 -0.05506 0.00335 -0.01127 -0.01131 -0.00328 44 1D+1 -0.02966 0.01631 0.02714 -0.00321 -0.00484 45 1D-1 -0.01116 0.00662 0.01357 0.00005 0.00207 46 1D+2 0.00549 -0.02476 -0.07265 -0.01775 0.00297 47 1D-2 0.07477 -0.00616 0.00819 0.01075 0.00621 48 16 O 1S 0.40299 0.17188 0.59215 0.15148 0.03343 49 1PX -0.10524 0.01918 -0.04834 -0.06494 0.01661 50 1PY -0.21445 -0.04565 -0.17581 -0.05220 0.01444 51 1PZ 0.01642 0.01605 -0.00713 -0.04662 0.01547 52 17 O 1S 0.47652 -0.24378 -0.49714 -0.03444 0.04952 53 1PX 0.23626 -0.07408 -0.13663 -0.01029 0.00386 54 1PY 0.11702 -0.02566 -0.02512 0.01212 0.00986 55 1PZ -0.06827 0.03238 0.05101 -0.00947 -0.00913 56 18 H 1S 0.03374 0.05444 -0.01876 -0.10069 -0.13833 57 19 H 1S 0.03052 0.07829 0.01726 -0.15474 0.09021 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84892 -0.77591 -0.74767 -0.71678 1 1 C 1S 0.30813 0.26579 0.10557 0.14551 -0.19168 2 1PX -0.08561 0.18384 0.14764 0.00136 -0.05207 3 1PY -0.16063 0.08736 0.17028 -0.11662 0.12761 4 1PZ 0.04255 -0.09417 -0.07209 -0.00369 0.02521 5 2 C 1S 0.26834 -0.20908 -0.29716 -0.04880 0.12723 6 1PX 0.17804 0.11899 0.02563 0.16432 -0.19330 7 1PY -0.03355 -0.05231 0.20080 -0.04614 0.03848 8 1PZ -0.08745 -0.06515 -0.00814 -0.09066 0.09383 9 3 C 1S -0.15304 -0.16661 0.20032 -0.16261 0.13009 10 1PX 0.14891 -0.23831 0.02319 -0.05168 0.10681 11 1PY 0.04237 -0.03086 0.31804 0.09755 -0.10787 12 1PZ -0.06096 0.10572 0.00147 0.00067 -0.07648 13 4 C 1S 0.10523 -0.20151 0.22708 0.14003 -0.15573 14 1PX -0.14439 -0.18320 -0.10345 0.08951 -0.12486 15 1PY 0.13550 0.11257 -0.28261 0.08282 -0.05999 16 1PZ 0.06292 0.08341 0.06121 -0.03761 0.06830 17 5 C 1S -0.29638 -0.17199 -0.28258 0.08109 -0.10914 18 1PX -0.14323 0.15732 -0.06829 -0.15549 0.19418 19 1PY 0.05007 -0.02314 -0.18796 0.05886 -0.06541 20 1PZ 0.07048 -0.08483 0.03766 0.08286 -0.10087 21 6 C 1S -0.25342 0.30963 0.09795 -0.16788 0.18864 22 1PX 0.03504 0.12677 0.06209 -0.05794 0.07493 23 1PY -0.20857 -0.13703 -0.22855 -0.06915 0.10487 24 1PZ -0.01925 -0.06662 -0.03095 0.02957 -0.03902 25 7 H 1S -0.12882 0.21034 -0.07593 0.10794 -0.17712 26 8 H 1S 0.15551 0.17757 0.05643 0.11275 -0.16625 27 9 H 1S 0.11189 -0.08050 -0.25495 -0.02157 0.06546 28 10 C 1S -0.32731 0.32716 -0.16772 0.10095 -0.24093 29 1PX -0.03947 -0.09167 0.07838 -0.16439 0.11431 30 1PY 0.00043 0.01060 0.15465 0.00913 0.03072 31 1PZ 0.01142 0.05289 -0.03183 0.01547 -0.11705 32 11 C 1S 0.37824 0.26304 -0.15397 -0.11663 0.20953 33 1PX 0.01656 -0.09876 0.03085 0.14316 -0.11425 34 1PY 0.00055 0.04046 -0.18316 -0.06427 0.09306 35 1PZ -0.00080 0.05375 0.00329 -0.01979 0.09779 36 12 H 1S -0.12271 -0.06708 -0.24896 0.04950 -0.06185 37 13 H 1S -0.12191 0.19836 0.04970 -0.12437 0.15270 38 14 H 1S 0.17366 0.12868 -0.17566 -0.08353 0.13061 39 15 S 1S -0.03712 0.01425 0.00776 0.41377 0.31718 40 1PX -0.04399 0.04527 -0.00502 0.07479 0.00705 41 1PY 0.01869 -0.04692 0.01637 -0.03757 -0.00535 42 1PZ -0.01793 0.06682 -0.02190 0.00026 -0.04348 43 1D 0 -0.00344 0.01119 -0.00361 0.00862 -0.00013 44 1D+1 -0.00512 0.00717 -0.00104 0.00660 0.00163 45 1D-1 0.00400 0.00233 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00185 -0.00833 0.00240 47 1D-2 0.00601 -0.00887 0.00420 -0.00764 -0.00220 48 16 O 1S 0.05051 -0.04626 -0.03650 -0.41129 -0.30368 49 1PX 0.03120 0.04676 -0.00916 -0.08620 -0.05606 50 1PY 0.03598 0.02005 -0.03577 -0.24648 -0.16223 51 1PZ 0.03218 0.06664 -0.02035 -0.03947 0.01666 52 17 O 1S 0.06761 -0.04549 0.01000 -0.41198 -0.29662 53 1PX -0.00663 0.01564 -0.00526 0.19163 0.15661 54 1PY 0.00847 -0.01254 0.00729 0.05151 0.06848 55 1PZ -0.00958 0.02529 -0.01152 -0.04627 -0.07749 56 18 H 1S -0.14471 0.15786 -0.17706 0.06743 -0.15042 57 19 H 1S 0.16103 0.18876 -0.07483 -0.11680 0.17099 11 12 13 14 15 O O O O O Eigenvalues -- -0.63687 -0.61355 -0.59377 -0.56138 -0.54489 1 1 C 1S 0.03270 -0.03111 0.18268 0.00429 -0.02843 2 1PX 0.27512 -0.12699 0.10995 0.00957 0.16947 3 1PY -0.18985 -0.27660 -0.12773 0.00351 -0.10034 4 1PZ 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0.01954 0.00903 44 1D+1 -0.00110 0.00386 0.00300 -0.01031 -0.02039 45 1D-1 -0.00620 0.01344 0.00594 0.00229 -0.00231 46 1D+2 -0.00129 0.00341 0.00628 0.03314 0.04809 47 1D-2 0.00734 0.00049 -0.00742 0.03785 -0.02846 48 16 O 1S -0.01707 -0.02839 -0.01990 0.12511 0.22108 49 1PX -0.02627 0.05000 -0.03856 0.42049 -0.07970 50 1PY -0.04992 -0.03374 0.02339 0.08979 0.46993 51 1PZ -0.11503 0.14720 0.01694 0.27905 0.06486 52 17 O 1S 0.03593 0.03202 -0.02077 -0.06348 -0.31532 53 1PX -0.04650 -0.01051 0.00244 0.27829 0.38454 54 1PY 0.00607 -0.00703 0.03690 -0.20131 0.17799 55 1PZ -0.05936 0.09070 -0.04088 0.17396 -0.18932 56 18 H 1S -0.07756 -0.20239 -0.17713 -0.01970 0.04176 57 19 H 1S -0.18789 0.15699 0.12324 -0.08711 0.08529 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02331 0.02696 0.03764 -0.05880 0.00800 2 1PX 0.20268 -0.22867 -0.12222 -0.10164 0.11282 3 1PY 0.01527 0.07479 0.17695 -0.02848 0.30328 4 1PZ -0.07558 0.13373 0.05221 0.03698 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-0.00589 -0.02286 -0.00839 0.00146 45 1D-1 0.03558 -0.00642 0.02983 -0.00829 -0.01526 46 1D+2 -0.04133 0.00035 0.02525 0.00634 -0.00602 47 1D-2 -0.03911 -0.00124 -0.06339 -0.01589 0.05735 48 16 O 1S -0.16501 0.02514 0.01462 -0.00360 0.05779 49 1PX -0.19818 -0.01103 -0.20881 -0.02424 0.17654 50 1PY -0.20265 0.03693 0.17327 0.03509 -0.02637 51 1PZ 0.33140 -0.03087 0.28042 -0.05410 -0.05903 52 17 O 1S 0.08961 -0.02427 -0.14033 -0.00548 0.01107 53 1PX -0.13473 0.03736 0.13302 0.00444 0.10311 54 1PY 0.13560 0.01139 0.36535 0.06504 -0.26218 55 1PZ 0.40543 0.00887 0.15486 0.07304 -0.04552 56 18 H 1S -0.00250 0.02401 -0.09953 -0.26712 -0.26885 57 19 H 1S 0.10997 -0.09515 -0.11388 -0.27055 0.09147 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45781 -0.44364 -0.43623 -0.42760 1 1 C 1S 0.00769 -0.02964 0.00485 0.01692 -0.00619 2 1PX 0.10795 -0.27335 -0.09014 0.02554 -0.01664 3 1PY -0.15879 0.04015 0.02199 0.30215 -0.04325 4 1PZ 0.29501 0.12332 -0.25720 0.06162 0.02583 5 2 C 1S -0.04252 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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 0.852385 Mulliken charges: 1 1 C -0.055097 2 C -0.259791 3 C 0.204481 4 C -0.142421 5 C -0.069808 6 C -0.221115 7 H 0.178582 8 H 0.141278 9 H 0.160590 10 C -0.543427 11 C -0.089249 12 H 0.143332 13 H 0.154490 14 H 0.147758 15 S 1.198183 16 O -0.638872 17 O -0.633224 18 H 0.176695 19 H 0.147615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086181 2 C -0.099201 3 C 0.204481 4 C -0.142421 5 C 0.073523 6 C -0.066625 10 C -0.188150 11 C 0.206124 15 S 1.198183 16 O -0.638872 17 O -0.633224 APT charges: 1 1 C 0.118606 2 C -0.407814 3 C 0.488806 4 C -0.429864 5 C 0.039057 6 C -0.438917 7 H 0.186839 8 H 0.172909 9 H 0.183925 10 C -0.885639 11 C 0.039042 12 H 0.161275 13 H 0.201005 14 H 0.185760 15 S 1.399915 16 O -0.536151 17 O -0.835970 18 H 0.227751 19 H 0.129446 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291515 2 C -0.223889 3 C 0.488806 4 C -0.429864 5 C 0.200332 6 C -0.237912 10 C -0.471048 11 C 0.354248 15 S 1.399915 16 O -0.536151 17 O -0.835970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8228 Y= 0.5571 Z= -0.3780 Tot= 2.9019 N-N= 3.373149304110D+02 E-N=-6.031466952383D+02 KE=-3.430462333927D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168710 -0.903633 2 O -1.101686 -1.079926 3 O -1.080538 -0.892982 4 O -1.018456 -1.014035 5 O -0.992444 -1.003331 6 O -0.905689 -0.908849 7 O -0.848923 -0.859795 8 O -0.775908 -0.777241 9 O -0.747667 -0.660518 10 O -0.716778 -0.679307 11 O -0.636870 -0.621379 12 O -0.613546 -0.579003 13 O -0.593766 -0.609629 14 O -0.561383 -0.453694 15 O -0.544886 -0.420949 16 O -0.540166 -0.425608 17 O -0.531531 -0.525534 18 O -0.518625 -0.427094 19 O -0.513121 -0.530801 20 O -0.496817 -0.469486 21 O -0.481669 -0.445757 22 O -0.457812 -0.442659 23 O -0.443642 -0.332490 24 O -0.436228 -0.436656 25 O -0.427598 -0.277502 26 O -0.401428 -0.384013 27 O -0.380403 -0.366180 28 O -0.343871 -0.288767 29 O -0.312837 -0.335493 30 V -0.038852 -0.289044 31 V -0.013098 -0.178052 32 V 0.022829 -0.163725 33 V 0.030625 -0.238874 34 V 0.040732 -0.195572 35 V 0.088660 -0.205985 36 V 0.100924 -0.068764 37 V 0.138630 -0.214494 38 V 0.140102 -0.210244 39 V 0.156052 -0.225801 40 V 0.165478 -0.197080 41 V 0.179566 -0.216201 42 V 0.185487 -0.207831 43 V 0.189849 -0.214352 44 V 0.203134 -0.217413 45 V 0.205682 -0.238993 46 V 0.209834 -0.244560 47 V 0.210870 -0.255911 48 V 0.212347 -0.238427 49 V 0.219681 -0.221982 50 V 0.221216 -0.212583 51 V 0.222673 -0.224502 52 V 0.234433 -0.256044 53 V 0.279234 -0.063817 54 V 0.288634 -0.119638 55 V 0.294530 -0.095718 56 V 0.299871 -0.102753 57 V 0.331079 -0.035816 Total kinetic energy from orbitals=-3.430462333927D+01 Exact polarizability: 159.980 11.134 117.263 -17.455 0.069 47.188 Approx polarizability: 127.270 14.939 106.597 -18.814 -1.835 37.925 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 --- -351.4450 -1.7992 -0.5629 -0.1484 0.1500 0.4720 Low frequencies --- 1.8107 66.1304 96.0060 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2678649 37.4251801 41.2656939 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 -- -351.4450 66.1304 96.0060 Red. masses -- 7.2477 7.5082 5.8497 Frc consts -- 0.5274 0.0193 0.0318 IR Inten -- 33.3807 3.0389 0.9191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 19 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 4 5 6 A A A Frequencies -- 107.7743 158.3438 218.3035 Red. masses -- 5.0002 13.1311 5.5515 Frc consts -- 0.0342 0.1940 0.1559 IR Inten -- 3.9447 6.9609 38.8383 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.14 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 19 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 7 8 9 A A A Frequencies -- 239.3037 291.8099 304.0907 Red. masses -- 3.7018 10.5468 10.8765 Frc consts -- 0.1249 0.5291 0.5926 IR Inten -- 8.2424 42.1329 109.5473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.05 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.29 0.25 -0.13 0.20 16 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 17 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.22 -0.09 18 1 0.00 0.00 -0.17 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 19 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 10 11 12 A A A Frequencies -- 348.0584 419.6648 436.5539 Red. masses -- 2.7383 2.6536 2.5808 Frc consts -- 0.1954 0.2754 0.2898 IR Inten -- 15.6413 4.4539 8.3304 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.15 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.05 0.04 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 19 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 13 14 15 A A A Frequencies -- 448.2713 489.3983 558.2167 Red. masses -- 2.8239 4.8012 6.7801 Frc consts -- 0.3343 0.6775 1.2448 IR Inten -- 7.5827 0.5158 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.02 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.04 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 19 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 16 17 18 A A A Frequencies -- 707.4829 712.6777 747.5715 Red. masses -- 1.4101 1.7452 1.1257 Frc consts -- 0.4158 0.5223 0.3706 IR Inten -- 21.4000 0.6284 7.5808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.04 0.01 -0.09 0.07 -0.01 0.17 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.14 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.01 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.01 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.09 -0.01 -0.14 -0.05 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 20 21 A A A Frequencies -- 813.8026 822.3791 855.4722 Red. masses -- 1.2856 5.2285 2.8851 Frc consts -- 0.5016 2.0834 1.2440 IR Inten -- 51.6952 5.3946 28.6137 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 19 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 22 23 24 A A A Frequencies -- 893.3696 897.8533 945.4911 Red. masses -- 4.4493 1.6015 1.5381 Frc consts -- 2.0922 0.7607 0.8101 IR Inten -- 84.4327 16.4432 6.2963 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.24 0.12 0.20 15 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 19 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 25 26 27 A A A Frequencies -- 955.6419 962.5827 985.6963 Red. masses -- 1.5446 1.5123 1.6818 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0091 1.4730 3.7768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.28 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 19 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 28 29 30 A A A Frequencies -- 1040.5761 1057.9966 1106.3836 Red. masses -- 1.3833 1.2666 1.7928 Frc consts -- 0.8825 0.8353 1.2929 IR Inten -- 122.5062 19.8589 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 -0.06 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 19 1 0.08 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 31 32 33 A A A Frequencies -- 1166.9247 1178.5064 1194.4501 Red. masses -- 1.3701 11.5447 1.0587 Frc consts -- 1.0992 9.4471 0.8899 IR Inten -- 11.9945 266.7633 1.8185 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 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.03 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.01 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 19 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 34 35 36 A A A Frequencies -- 1271.4504 1301.9216 1322.5978 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2604 1.1461 1.2398 IR Inten -- 1.0048 27.1013 23.0358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 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 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 19 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 37 38 39 A A A Frequencies -- 1359.6854 1382.1831 1448.1420 Red. masses -- 1.9052 1.9548 6.5220 Frc consts -- 2.0753 2.2003 8.0585 IR Inten -- 7.1886 14.5483 16.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 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 0.11 -0.08 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 19 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 40 41 42 A A A Frequencies -- 1572.6544 1650.9920 1658.7615 Red. masses -- 8.3341 9.6257 9.8555 Frc consts -- 12.1444 15.4587 15.9771 IR Inten -- 140.3545 98.5478 17.8920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.07 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.09 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.24 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 19 1 0.22 0.06 0.05 0.19 0.06 -0.08 0.06 0.02 -0.03 43 44 45 A A A Frequencies -- 1734.2430 2707.7622 2709.8884 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0365 4.7356 4.7330 IR Inten -- 48.6552 34.7265 63.6998 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 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 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 19 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 46 47 48 A A A Frequencies -- 2743.8943 2746.8344 2756.4903 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5841 50.2128 71.7796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 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 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 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 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 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 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 19 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 49 50 51 A A A Frequencies -- 2761.2281 2765.5573 2775.9722 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8424 4.7895 IR Inten -- 225.2484 209.7243 111.7488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 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 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 1 0.07 0.69 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 19 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 ------------------- - 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 -- 897.258742612.369803048.88676 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01139 0.69084 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.2 (Joules/Mol) 82.76798 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.15 138.13 155.06 227.82 314.09 (Kelvin) 344.30 419.85 437.52 500.78 603.80 628.10 644.96 704.13 803.15 1017.91 1025.38 1075.59 1170.88 1183.22 1230.83 1285.36 1291.81 1360.35 1374.95 1384.94 1418.20 1497.16 1522.22 1591.84 1678.94 1695.61 1718.55 1829.33 1873.17 1902.92 1956.28 1988.65 2083.55 2262.70 2375.41 2386.58 2495.19 3895.86 3898.92 3947.85 3952.08 3965.97 3972.79 3979.02 3994.00 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095806 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.864 Vibration 1 0.598 1.970 4.265 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.394 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856165D-44 -44.067443 -101.469036 Total V=0 0.399792D+17 16.601834 38.227135 Vib (Bot) 0.104508D-57 -57.980850 -133.505841 Vib (Bot) 1 0.312032D+01 0.494200 1.137937 Vib (Bot) 2 0.213927D+01 0.330266 0.760467 Vib (Bot) 3 0.190127D+01 0.279043 0.642520 Vib (Bot) 4 0.127740D+01 0.106326 0.244825 Vib (Bot) 5 0.906738D+00 -0.042518 -0.097902 Vib (Bot) 6 0.819641D+00 -0.086377 -0.198889 Vib (Bot) 7 0.654687D+00 -0.183966 -0.423598 Vib (Bot) 8 0.623948D+00 -0.204852 -0.471689 Vib (Bot) 9 0.530749D+00 -0.275111 -0.633466 Vib (Bot) 10 0.418511D+00 -0.378293 -0.871052 Vib (Bot) 11 0.397074D+00 -0.401128 -0.923632 Vib (Bot) 12 0.383089D+00 -0.416701 -0.959489 Vib (Bot) 13 0.338973D+00 -0.469834 -1.081834 Vib (Bot) 14 0.278910D+00 -0.554536 -1.276866 Vib (V=0) 0.488007D+03 2.688426 6.190330 Vib (V=0) 1 0.366013D+01 0.563497 1.297499 Vib (V=0) 2 0.269693D+01 0.430869 0.992114 Vib (V=0) 3 0.246591D+01 0.391978 0.902562 Vib (V=0) 4 0.187177D+01 0.272252 0.626883 Vib (V=0) 5 0.153546D+01 0.186238 0.428829 Vib (V=0) 6 0.146011D+01 0.164385 0.378512 Vib (V=0) 7 0.132378D+01 0.121816 0.280492 Vib (V=0) 8 0.129957D+01 0.113799 0.262033 Vib (V=0) 9 0.122917D+01 0.089613 0.206342 Vib (V=0) 10 0.115204D+01 0.061466 0.141531 Vib (V=0) 11 0.113849D+01 0.056329 0.129702 Vib (V=0) 12 0.112989D+01 0.053035 0.122117 Vib (V=0) 13 0.110407D+01 0.042997 0.099005 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956959D+06 5.980893 13.771516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006696 -0.000007629 0.000002560 2 6 0.000009693 -0.000003682 -0.000005303 3 6 -0.000037315 -0.000013031 0.000013161 4 6 -0.000006645 0.000014905 0.000028934 5 6 0.000006120 -0.000000707 -0.000007614 6 6 -0.000001328 0.000009772 0.000000755 7 1 0.000004237 -0.000004784 0.000002757 8 1 -0.000000020 -0.000000201 0.000000458 9 1 0.000000504 0.000000111 0.000000431 10 6 0.000027554 0.000007158 0.000005672 11 6 0.000004611 -0.000014260 -0.000034490 12 1 0.000000667 -0.000000204 0.000000510 13 1 0.000000092 0.000000160 0.000000959 14 1 -0.000004727 0.000000685 -0.000000374 15 16 -0.000009448 0.000018498 -0.000029306 16 8 -0.000008018 -0.000008906 0.000005465 17 8 0.000011893 0.000001080 0.000008176 18 1 -0.000000741 0.000003065 -0.000004761 19 1 0.000009567 -0.000002030 0.000012009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037315 RMS 0.000011512 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 0.000037581 RMS 0.000010615 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 --- -0.04905 0.00557 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01972 0.02250 0.02277 0.02338 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04256 Eigenvalues --- 0.04717 0.06361 0.07160 0.08029 0.08477 Eigenvalues --- 0.10303 0.10761 0.10943 0.11130 0.11242 Eigenvalues --- 0.11385 0.14280 0.14804 0.14990 0.16466 Eigenvalues --- 0.20331 0.24767 0.26095 0.26240 0.26409 Eigenvalues --- 0.26903 0.27405 0.27554 0.27993 0.28045 Eigenvalues --- 0.31126 0.40353 0.41661 0.43524 0.45666 Eigenvalues --- 0.49731 0.64043 0.64528 0.67262 0.71104 Eigenvalues --- 0.96985 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74611 -0.32295 -0.27510 0.21036 0.16766 D30 A28 R7 R6 R9 1 0.16644 -0.15383 0.12886 -0.11357 0.11275 Angle between quadratic step and forces= 64.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020576 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 -0.00001 0.00000 -0.00002 -0.00002 2.55917 R2 2.73631 0.00001 0.00000 0.00002 0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76105 0.00001 0.00000 0.00005 0.00005 2.76110 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 0.00001 0.00000 0.00003 0.00003 2.75785 R7 2.59250 -0.00003 0.00000 -0.00010 -0.00010 2.59240 R8 2.75656 0.00001 0.00000 0.00001 0.00001 2.75657 R9 2.58994 -0.00002 0.00000 -0.00001 -0.00001 2.58993 R10 2.55903 -0.00001 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05052 0.00000 0.00000 -0.00004 -0.00004 2.05049 R14 2.04582 0.00000 0.00000 -0.00001 -0.00001 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92661 0.00001 0.00000 -0.00059 -0.00059 3.92602 R17 2.04828 0.00000 0.00000 0.00002 0.00002 2.04830 R18 2.74757 -0.00002 0.00000 -0.00004 -0.00004 2.74753 R19 2.69831 -0.00001 0.00000 -0.00003 -0.00003 2.69828 A1 2.10878 0.00000 0.00000 0.00001 0.00001 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A6 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A7 2.05100 -0.00001 0.00000 -0.00003 -0.00003 2.05097 A8 2.10303 0.00000 0.00000 -0.00001 -0.00001 2.10303 A9 2.12249 0.00001 0.00000 0.00003 0.00003 2.12252 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11020 0.00001 0.00000 -0.00004 -0.00004 2.11016 A12 2.10298 -0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.14656 0.00000 0.00000 0.00008 0.00008 2.14664 A20 2.12635 0.00000 0.00000 0.00003 0.00003 2.12638 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.13114 0.00001 0.00000 0.00008 0.00008 2.13122 A23 1.67273 0.00004 0.00000 0.00032 0.00032 1.67305 A24 2.16452 -0.00001 0.00000 -0.00014 -0.00014 2.16438 A25 1.72943 -0.00003 0.00000 -0.00040 -0.00040 1.72903 A26 1.97821 0.00000 0.00000 0.00001 0.00001 1.97823 A27 1.43250 0.00001 0.00000 0.00039 0.00039 1.43289 A28 2.24694 0.00000 0.00000 0.00003 0.00003 2.24697 A29 2.12817 0.00004 0.00000 0.00006 0.00006 2.12823 D1 -0.02012 0.00000 0.00000 -0.00001 -0.00001 -0.02013 D2 -3.14135 0.00000 0.00000 0.00002 0.00002 -3.14134 D3 3.12236 0.00000 0.00000 -0.00002 -0.00002 3.12234 D4 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D5 0.00483 0.00000 0.00000 0.00001 0.00001 0.00484 D6 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13761 0.00000 0.00000 0.00002 0.00002 -3.13759 D8 0.00594 0.00000 0.00000 0.00001 0.00001 0.00595 D9 0.01010 0.00000 0.00000 -0.00005 -0.00005 0.01004 D10 3.02990 0.00001 0.00000 -0.00008 -0.00008 3.02983 D11 3.13219 0.00000 0.00000 -0.00008 -0.00008 3.13211 D12 -0.13119 0.00000 0.00000 -0.00011 -0.00011 -0.13130 D13 0.01396 0.00000 0.00000 0.00012 0.00012 0.01407 D14 3.02260 0.00000 0.00000 -0.00011 -0.00011 3.02249 D15 -3.00441 -0.00001 0.00000 0.00014 0.00014 -3.00427 D16 0.00424 -0.00001 0.00000 -0.00009 -0.00009 0.00415 D17 2.77220 -0.00001 0.00000 0.00005 0.00005 2.77225 D18 0.03387 -0.00001 0.00000 -0.00028 -0.00028 0.03359 D19 -0.49625 0.00000 0.00000 0.00003 0.00003 -0.49622 D20 3.04861 0.00000 0.00000 -0.00031 -0.00031 3.04830 D21 -0.02941 0.00000 0.00000 -0.00012 -0.00012 -0.02953 D22 3.12327 0.00000 0.00000 -0.00005 -0.00005 3.12322 D23 -3.03863 0.00000 0.00000 0.00011 0.00011 -3.03852 D24 0.11405 0.00000 0.00000 0.00018 0.00018 0.11423 D25 -2.90404 -0.00001 0.00000 0.00024 0.00024 -2.90380 D26 -1.07888 -0.00003 0.00000 -0.00001 -0.00001 -1.07889 D27 0.39362 0.00001 0.00000 0.00066 0.00066 0.39428 D28 0.10151 -0.00001 0.00000 0.00000 0.00000 0.10151 D29 1.92667 -0.00002 0.00000 -0.00024 -0.00024 1.92643 D30 -2.88402 0.00001 0.00000 0.00043 0.00043 -2.88359 D31 0.02037 0.00000 0.00000 0.00006 0.00006 0.02043 D32 -3.12326 0.00000 0.00000 0.00007 0.00007 -3.12319 D33 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D34 0.00677 0.00000 0.00000 0.00001 0.00001 0.00677 D35 0.98878 -0.00002 0.00000 -0.00032 -0.00032 0.98845 D36 -3.13235 -0.00001 0.00000 -0.00025 -0.00025 -3.13261 D37 -1.16865 0.00000 0.00000 -0.00016 -0.00016 -1.16881 D38 1.82075 -0.00002 0.00000 -0.00034 -0.00034 1.82042 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-3.149410D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0779 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8241 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6464 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6089 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3783 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0032 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5138 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4949 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6097 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1576 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9055 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4921 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6882 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9994 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1834 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9393 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8772 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.989 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.831 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.6107 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1052 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8402 -DE/DX = 0.0 ! ! A24 A(4,11,19) 124.018 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0888 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3432 -DE/DX = 0.0 ! ! A27 A(16,11,19) 82.0764 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.74 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9351 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1525 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9864 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8981 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0643 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2768 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6109 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7719 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3404 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5786 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6007 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4612 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5167 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7996 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1824 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1399 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2429 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8353 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 1.9408 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.433 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 174.6724 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6852 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9504 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1007 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5348 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3892 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8151 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 22.5526 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.8161 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3902 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.2421 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1672 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9496 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4956 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3876 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6528 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4707 -DE/DX = 0.0 ! ! D37 D(19,11,16,15) -66.9585 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) 104.3216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||en do_ts_calc||0,1|C,-1.2831110224,-0.82857369,-1.6251666491|C,-2.4347484 226,-1.2687420042,-1.0647925156|C,-3.4302575557,-0.3415990647,-0.53174 92051|C,-3.1458297099,1.0860106505,-0.6357168821|C,-1.901346094,1.4950 123223,-1.2774422266|C,-1.0073571994,0.5883896552,-1.7385470755|H,-5.2 70647609,-0.2472063216,0.6016558262|H,-0.5332550885,-1.5219416034,-2.0 064938982|H,-2.6513134004,-2.3324457533,-0.9747227943|C,-4.643982258,- 0.8025529046,-0.0884898634|C,-4.0874718943,2.0186453417,-0.2866075897| H,-1.7161065363,2.5665732285,-1.3607384637|H,-0.0708636433,0.889795981 8,-2.2024056712|H,-3.9885176886,3.0645954273,-0.5526453639|S,-5.996010 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 13:29:04 2018.