Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9768. 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 30-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoTS2.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; ---------- ex3endoTS2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.11182 1.24751 0.05049 C -0.81144 0.7421 -0.11737 C -0.59929 -0.64466 -0.14716 C -1.70329 -1.50902 0.00392 C -2.98951 -1.00013 0.16802 C -3.19748 0.38474 0.1875 H -2.27329 2.32492 0.07862 H -1.54843 -2.58697 -0.00581 H -3.83368 -1.67865 0.28349 H -4.20165 0.78414 0.31586 C 0.73677 -1.26656 -0.35041 H 0.76699 -1.78652 -1.32929 C 0.32084 1.72185 -0.25796 H 0.12053 2.67255 0.28611 H 0.51823 1.95988 -1.32241 H 0.89734 -2.0661 0.40907 S 2.18716 -0.1536 -0.30161 O 3.07126 -0.67748 0.73989 O 1.51508 1.27492 0.37112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3935 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4032 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.5039 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4102 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3929 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4005 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1088 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.1144 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.8288 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1135 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.1085 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.4219 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4631 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7161 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6662 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7209 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.6122 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.8612 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 118.2674 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 121.8713 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.019 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 123.4921 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 117.4832 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7688 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.6296 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.6015 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0005 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0372 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.9622 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.6804 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.2153 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.103 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 109.9452 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 109.6467 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 117.0134 calculate D2E/DX2 analytically ! ! A22 A(12,11,16) 105.1468 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 106.6972 calculate D2E/DX2 analytically ! ! A24 A(16,11,17) 107.708 calculate D2E/DX2 analytically ! ! A25 A(2,13,14) 112.0295 calculate D2E/DX2 analytically ! ! A26 A(2,13,15) 111.3299 calculate D2E/DX2 analytically ! ! A27 A(2,13,19) 112.7203 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 108.5355 calculate D2E/DX2 analytically ! ! A29 A(14,13,19) 101.7291 calculate D2E/DX2 analytically ! ! A30 A(15,13,19) 110.0478 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 106.2785 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 101.9144 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 104.8124 calculate D2E/DX2 analytically ! ! A34 A(13,19,17) 114.6554 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0358 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.9096 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.6749 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) -0.1989 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.4924 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.923 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.2186 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.366 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5053 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 178.5982 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 179.3638 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,11) -1.5327 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) 29.6499 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) -92.0956 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,19) 143.6771 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,14) -150.2212 calculate D2E/DX2 analytically ! ! D17 D(3,2,13,15) 88.0333 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,19) -36.194 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.6005 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.2773 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -178.5568 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 1.5655 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) -112.3465 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) 132.5218 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) 9.5295 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) 66.7698 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,16) -48.3618 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) -171.3541 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.1492 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9886 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7286 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.1336 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.399 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9841 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.4633 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1218 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,18) 123.1613 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,19) 13.6611 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,18) -113.2879 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,19) 137.2119 calculate D2E/DX2 analytically ! ! D41 D(16,11,17,18) -0.8217 calculate D2E/DX2 analytically ! ! D42 D(16,11,17,19) -110.3218 calculate D2E/DX2 analytically ! ! D43 D(2,13,19,17) 63.6634 calculate D2E/DX2 analytically ! ! D44 D(14,13,19,17) -176.1879 calculate D2E/DX2 analytically ! ! D45 D(15,13,19,17) -61.2664 calculate D2E/DX2 analytically ! ! D46 D(11,17,19,13) -49.9039 calculate D2E/DX2 analytically ! ! D47 D(18,17,19,13) -160.5211 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111817 1.247511 0.050486 2 6 0 -0.811441 0.742104 -0.117368 3 6 0 -0.599289 -0.644664 -0.147163 4 6 0 -1.703290 -1.509021 0.003917 5 6 0 -2.989513 -1.000128 0.168017 6 6 0 -3.197482 0.384738 0.187496 7 1 0 -2.273290 2.324917 0.078619 8 1 0 -1.548432 -2.586966 -0.005811 9 1 0 -3.833683 -1.678652 0.283489 10 1 0 -4.201655 0.784143 0.315864 11 6 0 0.736773 -1.266563 -0.350412 12 1 0 0.766994 -1.786521 -1.329294 13 6 0 0.320842 1.721845 -0.257959 14 1 0 0.120526 2.672550 0.286111 15 1 0 0.518226 1.959876 -1.322413 16 1 0 0.897339 -2.066098 0.409070 17 16 0 2.187160 -0.153604 -0.301610 18 8 0 3.071264 -0.677481 0.739889 19 8 0 1.515075 1.274916 0.371116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405201 0.000000 3 C 2.430459 1.403218 0.000000 4 C 2.787029 2.424390 1.410233 0.000000 5 C 2.415791 2.803714 2.436978 1.392936 0.000000 6 C 1.393491 2.431840 2.814653 2.419222 1.400530 7 H 1.089802 2.163495 3.416382 3.876798 3.402483 8 H 3.876053 3.411496 2.166423 1.089055 2.150578 9 H 3.403167 3.892903 3.422849 2.155344 1.089198 10 H 2.156979 3.418042 3.902938 3.405545 2.162122 11 C 3.820439 2.546766 1.487659 2.477548 3.771600 12 H 4.404168 3.217789 2.137288 2.820773 4.119672 13 C 2.497591 1.503903 2.541512 3.821542 4.306860 14 H 2.658874 2.181279 3.421954 4.570719 4.814027 15 H 3.051138 2.168667 3.068172 4.327532 4.825685 16 H 4.490391 3.329124 2.137701 2.690308 4.037576 17 S 4.535229 3.134940 2.833601 4.131114 5.266412 18 O 5.571822 4.222027 3.776360 4.901987 6.096241 19 O 3.641140 2.436223 2.902402 4.271184 5.050583 6 7 8 9 10 6 C 0.000000 7 H 2.151808 0.000000 8 H 3.404080 4.965797 0.000000 9 H 2.161376 4.301786 2.476106 0.000000 10 H 1.088286 2.479690 4.302028 2.490343 0.000000 11 C 4.300524 4.705664 2.661649 4.632571 5.388635 12 H 4.767818 5.303722 2.784514 4.876365 5.831152 13 C 3.790104 2.684493 4.703575 5.395982 4.654196 14 H 4.031499 2.427809 5.525681 5.879518 4.716801 15 H 4.308987 3.144631 5.165103 5.895500 5.132599 16 H 4.777369 5.426150 2.534803 4.748521 5.842286 17 S 5.433545 5.116958 4.468042 6.238482 6.486725 18 O 6.382055 6.165706 5.054087 6.992062 7.430444 19 O 4.799409 3.942051 4.943812 6.110684 5.738023 11 12 13 14 15 11 C 0.000000 12 H 1.108819 0.000000 13 C 3.018630 3.695327 0.000000 14 H 4.037516 4.786519 1.113543 0.000000 15 H 3.376752 3.754654 1.108459 1.803724 0.000000 16 H 1.114383 1.765520 3.889189 4.803472 4.398889 17 S 1.828847 2.395709 2.646197 3.550146 2.879961 18 O 2.643033 3.289551 3.783819 4.487257 4.210314 19 O 2.754174 3.580980 1.421856 1.976202 2.081086 16 17 18 19 16 H 0.000000 17 S 2.413781 0.000000 18 O 2.600701 1.463150 0.000000 19 O 3.397854 1.716079 2.523801 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 2.111817 1.247511 -0.050486 2 6 0 0.811441 0.742104 0.117368 3 6 0 0.599289 -0.644664 0.147163 4 6 0 1.703290 -1.509021 -0.003917 5 6 0 2.989513 -1.000128 -0.168017 6 6 0 3.197482 0.384738 -0.187496 7 1 0 2.273290 2.324917 -0.078619 8 1 0 1.548432 -2.586966 0.005811 9 1 0 3.833683 -1.678652 -0.283489 10 1 0 4.201655 0.784143 -0.315864 11 6 0 -0.736773 -1.266563 0.350412 12 1 0 -0.766994 -1.786521 1.329294 13 6 0 -0.320842 1.721845 0.257959 14 1 0 -0.120526 2.672550 -0.286111 15 1 0 -0.518226 1.959876 1.322413 16 1 0 -0.897339 -2.066098 -0.409070 17 16 0 -2.187160 -0.153604 0.301610 18 8 0 -3.071264 -0.677481 -0.739889 19 8 0 -1.515075 1.274916 -0.371116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3413978 0.6815812 0.5525018 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.990755734463 2.357454085275 -0.095404735019 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.533401196707 1.402373341620 0.221793355290 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 1.132491941392 -1.218238376485 0.278097745420 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 3.218751433973 -2.851636448645 -0.007402078737 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 5.649360677964 -1.889968118907 -0.317506137143 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 6.042365208760 0.727049340325 -0.354316112486 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 4.295895541964 4.393456350264 -0.148568400315 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 2.926112164812 -4.888657276385 0.010981177084 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 7.244610749999 -3.172192700230 -0.535716593160 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 H10 Shell 10 S 6 bf 28 - 28 7.939977190909 1.481815350839 -0.596896476712 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 C11 Shell 11 SP 6 bf 29 - 32 -1.392299369592 -2.393457094836 0.662182692203 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 33 - 33 -1.449408811839 -3.376035313766 2.512001588614 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 C13 Shell 13 SP 6 bf 34 - 37 -0.606303523977 3.253815575463 0.487471842039 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 H14 Shell 14 S 6 bf 38 - 38 -0.227761091311 5.050387647538 -0.540671455080 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 H15 Shell 15 S 6 bf 39 - 39 -0.979305213813 3.703628987527 2.498998383094 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 H16 Shell 16 S 6 bf 40 - 40 -1.695725180107 -3.904359269604 -0.773030290654 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 S17 Shell 17 SPD 6 bf 41 - 49 -4.133133524676 -0.290269307413 0.569960277465 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 O18 Shell 18 SP 6 bf 50 - 53 -5.803847986667 -1.280253315786 -1.398187600209 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 O19 Shell 19 SP 6 bf 54 - 57 -2.863076857573 2.409242230731 -0.701307625006 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 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 339.5341593139 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=1902639. 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) = -0.694670439174E-01 A.U. after 22 cycles NFock= 21 Conv=0.54D-08 -V/T= 0.9980 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=1.21D-02 Max=9.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.33D-04 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.76D-05 Max=5.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=3.92D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=9.53D-08 Max=9.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.56D-09 Max=3.92D-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 -- -1.15681 -1.11266 -1.07670 -1.00506 -0.98110 Alpha occ. eigenvalues -- -0.91355 -0.86725 -0.80937 -0.78799 -0.71431 Alpha occ. eigenvalues -- -0.65377 -0.61858 -0.60303 -0.58575 -0.56764 Alpha occ. eigenvalues -- -0.54423 -0.53680 -0.52807 -0.51761 -0.49638 Alpha occ. eigenvalues -- -0.47867 -0.46439 -0.45621 -0.45050 -0.41004 Alpha occ. eigenvalues -- -0.39787 -0.36354 -0.35378 -0.32323 Alpha virt. eigenvalues -- -0.00282 0.00111 0.00688 0.02943 0.04076 Alpha virt. eigenvalues -- 0.08474 0.11195 0.12081 0.13361 0.15823 Alpha virt. eigenvalues -- 0.16650 0.17059 0.17372 0.17633 0.17953 Alpha virt. eigenvalues -- 0.18394 0.19530 0.19798 0.19894 0.20362 Alpha virt. eigenvalues -- 0.20499 0.20973 0.21621 0.21892 0.22201 Alpha virt. eigenvalues -- 0.22396 0.23428 0.26594 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15681 -1.11266 -1.07670 -1.00506 -0.98110 1 1 C 1S 0.03300 0.32944 -0.13136 -0.31390 -0.23935 2 1PX -0.01601 -0.04369 -0.05736 -0.05349 0.16269 3 1PY -0.01416 -0.11290 0.07358 0.03026 -0.04255 4 1PZ 0.00145 0.00611 0.00486 0.00742 -0.02403 5 2 C 1S 0.09941 0.39906 0.04246 -0.04225 -0.40209 6 1PX -0.03365 0.05055 -0.15236 -0.11113 0.00210 7 1PY -0.02501 -0.05781 0.08040 -0.17108 -0.09259 8 1PZ 0.00099 -0.00609 0.00980 0.01910 -0.01310 9 3 C 1S 0.13321 0.36825 -0.07837 0.39879 -0.08190 10 1PX -0.04322 0.08919 -0.09654 -0.09618 0.07679 11 1PY 0.01010 0.06100 0.04977 -0.12734 -0.15814 12 1PZ 0.00113 -0.00870 0.01076 0.01996 -0.01493 13 4 C 1S 0.05130 0.31294 -0.20302 0.20975 0.27715 14 1PX -0.02286 0.00017 -0.03873 -0.16298 0.12682 15 1PY 0.01903 0.12180 -0.05619 0.00005 0.00133 16 1PZ 0.00233 0.00181 0.00396 0.02336 -0.01683 17 5 C 1S 0.02375 0.29237 -0.23479 -0.12430 0.38485 18 1PX -0.01411 -0.09415 0.05218 -0.06559 -0.03828 19 1PY 0.00564 0.07068 -0.04553 -0.11161 -0.01219 20 1PZ 0.00176 0.01301 -0.00731 0.00829 0.00520 21 6 C 1S 0.02094 0.29363 -0.21903 -0.31799 0.15393 22 1PX -0.01286 -0.11343 0.05386 0.05228 0.04807 23 1PY -0.00393 -0.03762 0.04193 -0.03032 -0.15780 24 1PZ 0.00151 0.01437 -0.00716 -0.00641 -0.00715 25 7 H 1S 0.00922 0.10051 -0.02762 -0.13347 -0.11970 26 8 H 1S 0.01897 0.09108 -0.06466 0.11057 0.11625 27 9 H 1S 0.00510 0.08186 -0.07547 -0.04733 0.16415 28 10 H 1S 0.00419 0.08198 -0.06961 -0.12697 0.06357 29 11 C 1S 0.21964 0.10483 -0.00267 0.44642 -0.06059 30 1PX -0.05909 0.09256 -0.00581 0.10944 -0.00673 31 1PY 0.06284 0.03046 0.03294 0.01346 -0.02464 32 1PZ -0.02424 -0.00248 0.00605 -0.00255 -0.00298 33 12 H 1S 0.07607 0.04179 -0.00714 0.19645 -0.02265 34 13 C 1S 0.10457 0.23103 0.37664 -0.12198 -0.22989 35 1PX -0.04114 0.02379 -0.15232 0.00910 -0.22139 36 1PY -0.05750 -0.06388 -0.06921 -0.02764 0.00742 37 1PZ -0.01553 -0.02225 -0.06495 0.02524 -0.04399 38 14 H 1S 0.02628 0.08639 0.13610 -0.07217 -0.11021 39 15 H 1S 0.04097 0.08702 0.14401 -0.04542 -0.10141 40 16 H 1S 0.09156 0.03368 -0.01686 0.18690 -0.01616 41 17 S 1S 0.59322 -0.10350 -0.01455 0.02863 0.03337 42 1PX -0.03605 0.10647 0.15198 0.14525 0.04083 43 1PY -0.07318 0.05698 0.15744 -0.06357 0.12252 44 1PZ -0.24677 0.07684 0.05017 0.07342 -0.01811 45 1D 0 0.00041 -0.00916 -0.01658 -0.01330 -0.00646 46 1D+1 0.05002 -0.02114 -0.02658 -0.01520 -0.01374 47 1D-1 0.02130 -0.01147 -0.01892 -0.01037 -0.01607 48 1D+2 0.01137 -0.00340 -0.01183 0.00204 -0.01522 49 1D-2 0.02767 -0.00848 0.00335 -0.02663 0.00952 50 18 O 1S 0.52254 -0.22203 -0.25767 -0.20641 -0.10408 51 1PX 0.19586 -0.05665 -0.05018 -0.01405 -0.01142 52 1PY 0.10225 -0.03419 -0.01959 -0.03875 0.01202 53 1PZ 0.19317 -0.07120 -0.07446 -0.03764 -0.02431 54 19 O 1S 0.26841 0.14302 0.59873 -0.15288 0.42945 55 1PX -0.00204 0.09356 0.17275 -0.02639 -0.05040 56 1PY -0.11730 0.02089 0.00994 -0.03285 -0.04968 57 1PZ 0.06623 0.04656 0.14195 -0.01782 0.03772 6 7 8 9 10 O O O O O Eigenvalues -- -0.91355 -0.86725 -0.80937 -0.78799 -0.71431 1 1 C 1S -0.26937 -0.15827 -0.13930 0.31263 -0.09260 2 1PX -0.16341 0.08142 -0.19928 -0.06496 0.26098 3 1PY 0.02752 0.03804 -0.04315 0.17354 -0.02408 4 1PZ 0.02013 -0.00856 0.03130 0.00935 -0.01943 5 2 C 1S 0.09492 -0.14502 0.24721 -0.10645 -0.18715 6 1PX -0.11077 -0.17910 -0.04669 0.18643 -0.13100 7 1PY 0.01434 0.18058 -0.01985 0.29053 -0.07782 8 1PZ 0.01456 0.03281 0.02643 -0.02167 0.05769 9 3 C 1S 0.06855 -0.21400 -0.08690 -0.26435 0.13424 10 1PX 0.17275 -0.16855 0.02472 0.09140 0.13233 11 1PY 0.00295 -0.07547 0.25950 -0.22023 -0.11709 12 1PZ -0.02545 0.02905 -0.00343 -0.01471 -0.00990 13 4 C 1S 0.32784 -0.07346 -0.07537 0.31756 0.16399 14 1PX 0.05665 0.15973 0.20593 0.08280 -0.21760 15 1PY 0.00335 -0.07235 0.04411 -0.17475 0.01910 16 1PZ -0.00727 -0.01963 -0.02708 -0.01171 0.03206 17 5 C 1S 0.13810 0.29753 0.21577 -0.04055 -0.22237 18 1PX -0.12407 0.12342 0.02351 -0.18778 -0.08976 19 1PY -0.17276 0.02665 -0.06704 -0.23651 0.12067 20 1PZ 0.01536 -0.01500 -0.00299 0.02280 0.01400 21 6 C 1S -0.32061 0.18141 -0.15351 -0.22462 0.19801 22 1PX 0.02173 0.11744 0.00795 -0.13877 0.07097 23 1PY -0.13685 -0.14397 -0.19078 0.16073 0.16097 24 1PZ -0.00324 -0.01480 0.00000 0.01797 -0.00354 25 7 H 1S -0.11941 -0.03971 -0.10712 0.23730 -0.03236 26 8 H 1S 0.14064 -0.00263 -0.07826 0.23876 0.08037 27 9 H 1S 0.06719 0.17995 0.13138 -0.01817 -0.19273 28 10 H 1S -0.16089 0.11480 -0.10541 -0.14257 0.16816 29 11 C 1S -0.31342 0.27395 -0.15431 0.04749 -0.23898 30 1PX 0.07765 -0.10278 -0.16459 -0.14264 0.05088 31 1PY -0.01620 -0.04550 0.15955 -0.09314 0.14766 32 1PZ -0.01729 0.03017 0.00493 0.01599 -0.03075 33 12 H 1S -0.14500 0.15139 -0.10809 0.05850 -0.17086 34 13 C 1S 0.26798 0.37181 -0.05678 0.03185 0.19557 35 1PX 0.02601 0.03077 0.16808 0.04686 -0.04254 36 1PY 0.03319 0.09370 -0.12355 0.10497 0.09741 37 1PZ -0.00341 0.05279 0.09216 0.01931 0.19472 38 14 H 1S 0.13202 0.19286 -0.09137 0.07122 0.07850 39 15 H 1S 0.11647 0.20021 -0.00561 0.03485 0.22484 40 16 H 1S -0.12798 0.13495 -0.12370 0.06660 -0.16348 41 17 S 1S -0.20162 0.05491 0.36753 0.18565 0.26650 42 1PX -0.19632 0.06798 0.12526 0.04771 -0.02238 43 1PY -0.01232 -0.17176 0.09628 -0.00204 0.11563 44 1PZ -0.05133 0.08085 0.01676 0.02383 0.01686 45 1D 0 0.02127 -0.00708 -0.01223 -0.00629 0.00114 46 1D+1 0.02523 0.00644 -0.02046 -0.00831 0.00060 47 1D-1 0.02644 0.01460 -0.02509 -0.00935 0.00042 48 1D+2 0.01207 0.01308 -0.01224 -0.01231 -0.00141 49 1D-2 0.02366 -0.02672 -0.00016 -0.00901 0.01977 50 18 O 1S 0.33099 -0.04394 -0.35804 -0.19740 -0.20219 51 1PX -0.01797 0.01872 0.07443 0.04740 0.06429 52 1PY 0.01501 -0.04755 0.05709 0.01378 0.09393 53 1PZ 0.02203 0.01948 0.04853 0.03979 0.09294 54 19 O 1S -0.07989 -0.30315 -0.15622 -0.00724 -0.22485 55 1PX 0.11781 0.16636 -0.15495 -0.07203 -0.04619 56 1PY 0.13712 0.11681 -0.26739 -0.04313 -0.08684 57 1PZ 0.00045 0.04977 0.04309 0.01510 0.17212 11 12 13 14 15 O O O O O Eigenvalues -- -0.65377 -0.61858 -0.60303 -0.58575 -0.56764 1 1 C 1S 0.03308 0.01181 0.09481 0.15260 -0.03993 2 1PX 0.01117 0.15122 0.23010 0.03901 -0.12314 3 1PY 0.25991 0.10551 -0.01971 0.28730 -0.02895 4 1PZ 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1PZ 0.00000 0.00000 0.00000 0.98664 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.09245 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.06712 47 1D-1 0.00000 0.03785 48 1D+2 0.00000 0.00000 0.05934 49 1D-2 0.00000 0.00000 0.00000 0.09805 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88552 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 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1.17915 32 1PZ 1.20684 33 12 H 1S 0.80942 34 13 C 1S 1.09210 35 1PX 0.83082 36 1PY 1.02053 37 1PZ 1.06420 38 14 H 1S 0.83992 39 15 H 1S 0.87862 40 16 H 1S 0.79081 41 17 S 1S 1.84314 42 1PX 0.82986 43 1PY 0.78447 44 1PZ 0.98664 45 1D 0 0.09245 46 1D+1 0.06712 47 1D-1 0.03785 48 1D+2 0.05934 49 1D-2 0.09805 50 18 O 1S 1.88552 51 1PX 1.54777 52 1PY 1.65649 53 1PZ 1.57381 54 19 O 1S 1.87537 55 1PX 1.45877 56 1PY 1.54816 57 1PZ 1.68999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.128259 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.110776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.886270 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211763 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.109099 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167001 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.852767 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845193 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853970 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849119 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.624585 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809423 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 C 4.007645 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839923 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.878618 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790806 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.798912 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.663594 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572277 Mulliken charges: 1 1 C -0.128259 2 C -0.110776 3 C 0.113730 4 C -0.211763 5 C -0.109099 6 C -0.167001 7 H 0.147233 8 H 0.154807 9 H 0.146030 10 H 0.150881 11 C -0.624585 12 H 0.190577 13 C -0.007645 14 H 0.160077 15 H 0.121382 16 H 0.209194 17 S 1.201088 18 O -0.663594 19 O -0.572277 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018974 2 C -0.110776 3 C 0.113730 4 C -0.056956 5 C 0.036931 6 C -0.016120 11 C -0.224813 13 C 0.273815 17 S 1.201088 18 O -0.663594 19 O -0.572277 APT charges: 1 1 C -0.128259 2 C -0.110776 3 C 0.113730 4 C -0.211763 5 C -0.109099 6 C -0.167001 7 H 0.147233 8 H 0.154807 9 H 0.146030 10 H 0.150881 11 C -0.624585 12 H 0.190577 13 C -0.007645 14 H 0.160077 15 H 0.121382 16 H 0.209194 17 S 1.201088 18 O -0.663594 19 O -0.572277 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018974 2 C -0.110776 3 C 0.113730 4 C -0.056956 5 C 0.036931 6 C -0.016120 11 C -0.224813 13 C 0.273815 17 S 1.201088 18 O -0.663594 19 O -0.572277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8138 Y= -0.0787 Z= 4.0948 Tot= 5.5963 N-N= 3.395341593139D+02 E-N=-6.073365216941D+02 KE=-3.432090956739D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.156806 -0.916652 2 O -1.112661 -1.086005 3 O -1.076703 -0.951926 4 O -1.005063 -0.996196 5 O -0.981100 -0.936780 6 O -0.913549 -0.876713 7 O -0.867249 -0.836662 8 O -0.809370 -0.724198 9 O -0.787988 -0.763681 10 O -0.714310 -0.684903 11 O -0.653772 -0.586985 12 O -0.618584 -0.549662 13 O -0.603031 -0.537906 14 O -0.585746 -0.579942 15 O -0.567641 -0.539585 16 O -0.544226 -0.520453 17 O -0.536802 -0.458431 18 O -0.528075 -0.497428 19 O -0.517614 -0.433279 20 O -0.496381 -0.442725 21 O -0.478674 -0.409968 22 O -0.464393 -0.424544 23 O -0.456206 -0.368498 24 O -0.450505 -0.433659 25 O -0.410040 -0.287017 26 O -0.397871 -0.278002 27 O -0.363535 -0.393499 28 O -0.353784 -0.391748 29 O -0.323233 -0.253410 30 V -0.002824 -0.243726 31 V 0.001108 -0.272175 32 V 0.006876 -0.175506 33 V 0.029428 -0.119677 34 V 0.040762 -0.138507 35 V 0.084738 -0.240565 36 V 0.111955 -0.138689 37 V 0.120809 -0.203941 38 V 0.133611 -0.199811 39 V 0.158228 -0.222754 40 V 0.166497 -0.204821 41 V 0.170591 -0.166108 42 V 0.173725 -0.214915 43 V 0.176327 -0.251305 44 V 0.179528 -0.211641 45 V 0.183938 -0.226320 46 V 0.195300 -0.249948 47 V 0.197978 -0.245675 48 V 0.198942 -0.126191 49 V 0.203624 -0.137871 50 V 0.204991 -0.232398 51 V 0.209727 -0.246784 52 V 0.216213 -0.228737 53 V 0.218918 -0.229607 54 V 0.222014 -0.181366 55 V 0.223958 -0.139406 56 V 0.234280 -0.104908 57 V 0.265941 -0.031088 Total kinetic energy from orbitals=-3.432090956739D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 102.104 8.060 98.193 1.877 0.172 30.760 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 -0.000002181 0.000000634 0.000003192 2 6 0.000002333 0.000006326 -0.000003304 3 6 -0.000001722 -0.000006157 -0.000002370 4 6 -0.000002573 -0.000000446 0.000001269 5 6 0.000001512 -0.000000707 -0.000000249 6 6 0.000000592 0.000000830 -0.000000152 7 1 -0.000000446 -0.000000096 -0.000000662 8 1 0.000000153 -0.000000440 -0.000000174 9 1 -0.000000022 -0.000000015 0.000000214 10 1 0.000000322 -0.000000090 -0.000000109 11 6 0.000005734 0.000001147 0.000004272 12 1 0.000002114 -0.000000608 -0.000001239 13 6 0.000005443 0.000000728 0.000014410 14 1 0.000001913 0.000001453 -0.000001402 15 1 0.000000915 -0.000000756 -0.000000701 16 1 -0.000000168 -0.000001748 -0.000000716 17 16 0.000001594 -0.000001014 -0.000000202 18 8 -0.000004471 -0.000000625 0.000000443 19 8 -0.000011043 0.000001585 -0.000012521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014410 RMS 0.000003620 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012568 RMS 0.000002195 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00116 0.00405 0.00554 0.01150 0.01229 Eigenvalues --- 0.01739 0.01830 0.02292 0.02668 0.02778 Eigenvalues --- 0.02992 0.03180 0.03614 0.04327 0.04448 Eigenvalues --- 0.05607 0.07894 0.08173 0.08850 0.09117 Eigenvalues --- 0.09214 0.10920 0.11148 0.11192 0.11220 Eigenvalues --- 0.13483 0.14138 0.15142 0.15524 0.15767 Eigenvalues --- 0.16707 0.19866 0.20827 0.24381 0.24984 Eigenvalues --- 0.25102 0.25555 0.26325 0.26481 0.27433 Eigenvalues --- 0.28021 0.28125 0.35735 0.38273 0.41112 Eigenvalues --- 0.48668 0.49732 0.52474 0.53028 0.54015 Eigenvalues --- 0.68853 Eigenvectors required to have negative eigenvalues: D38 D42 D40 D37 D41 1 0.31035 0.30306 0.30057 0.28484 0.27755 D39 D25 D28 D23 D24 1 0.27506 -0.24707 -0.23391 -0.23359 -0.22878 RFO step: Lambda0=4.459558452D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029193 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65544 0.00000 0.00000 0.00001 0.00001 2.65546 R2 2.63332 0.00000 0.00000 -0.00001 -0.00001 2.63331 R3 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R4 2.65170 0.00001 0.00000 0.00001 0.00001 2.65171 R5 2.84196 0.00000 0.00000 0.00000 0.00000 2.84197 R6 2.66495 0.00000 0.00000 0.00001 0.00001 2.66496 R7 2.81127 0.00000 0.00000 0.00001 0.00001 2.81128 R8 2.63227 0.00000 0.00000 -0.00001 -0.00001 2.63226 R9 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R10 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R11 2.05829 0.00000 0.00000 0.00000 0.00000 2.05829 R12 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 R13 2.09536 0.00000 0.00000 0.00001 0.00001 2.09537 R14 2.10588 0.00000 0.00000 0.00001 0.00001 2.10589 R15 3.45602 0.00000 0.00000 -0.00004 -0.00004 3.45598 R16 2.10429 0.00000 0.00000 0.00000 0.00000 2.10429 R17 2.09468 0.00000 0.00000 0.00002 0.00002 2.09470 R18 2.68692 -0.00001 0.00000 -0.00005 -0.00005 2.68687 R19 2.76495 0.00000 0.00000 0.00000 0.00000 2.76496 R20 3.24292 0.00000 0.00000 -0.00001 -0.00001 3.24291 A1 2.10602 0.00000 0.00000 0.00001 0.00001 2.10603 A2 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A3 2.08763 0.00000 0.00000 -0.00001 -0.00001 2.08762 A4 2.09197 0.00000 0.00000 -0.00001 -0.00001 2.09196 A5 2.06416 0.00000 0.00000 -0.00005 -0.00005 2.06411 A6 2.12706 0.00000 0.00000 0.00006 0.00006 2.12711 A7 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 A8 2.15534 0.00000 0.00000 0.00004 0.00004 2.15538 A9 2.05047 0.00000 0.00000 -0.00003 -0.00003 2.05044 A10 2.10781 0.00000 0.00000 0.00001 0.00001 2.10782 A11 2.08793 0.00000 0.00000 -0.00001 -0.00001 2.08792 A12 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09504 0.00000 0.00000 0.00000 0.00000 2.09505 A15 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A16 2.08882 0.00000 0.00000 0.00000 0.00000 2.08882 A17 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A18 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A19 1.91891 0.00000 0.00000 0.00003 0.00003 1.91894 A20 1.91370 0.00000 0.00000 -0.00002 -0.00002 1.91367 A21 2.04227 0.00000 0.00000 -0.00001 -0.00001 2.04226 A22 1.83516 0.00000 0.00000 -0.00003 -0.00003 1.83513 A23 1.86222 0.00000 0.00000 -0.00001 -0.00001 1.86220 A24 1.87986 0.00000 0.00000 0.00004 0.00004 1.87990 A25 1.95528 0.00000 0.00000 0.00002 0.00002 1.95530 A26 1.94307 0.00000 0.00000 -0.00005 -0.00005 1.94303 A27 1.96734 0.00000 0.00000 0.00007 0.00007 1.96741 A28 1.89430 0.00000 0.00000 -0.00001 -0.00001 1.89429 A29 1.77551 0.00000 0.00000 0.00000 0.00000 1.77551 A30 1.92070 0.00000 0.00000 -0.00003 -0.00003 1.92066 A31 1.85491 -0.00001 0.00000 -0.00005 -0.00005 1.85486 A32 1.77874 0.00000 0.00000 -0.00002 -0.00002 1.77872 A33 1.82932 0.00000 0.00000 -0.00004 -0.00004 1.82928 A34 2.00111 0.00001 0.00000 0.00007 0.00007 2.00119 D1 -0.00062 0.00000 0.00000 -0.00002 -0.00002 -0.00065 D2 -3.14001 0.00000 0.00000 -0.00005 -0.00005 -3.14006 D3 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D4 -0.00347 0.00000 0.00000 -0.00002 -0.00002 -0.00350 D5 0.00859 0.00000 0.00000 -0.00001 -0.00001 0.00859 D6 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D7 -3.12795 0.00000 0.00000 -0.00003 -0.00003 -3.12798 D8 0.00639 0.00000 0.00000 -0.00002 -0.00002 0.00636 D9 -0.00882 0.00000 0.00000 0.00004 0.00004 -0.00878 D10 3.11713 0.00000 0.00000 0.00014 0.00014 3.11726 D11 3.13049 0.00000 0.00000 0.00006 0.00006 3.13055 D12 -0.02675 0.00000 0.00000 0.00016 0.00016 -0.02659 D13 0.51749 0.00000 0.00000 0.00028 0.00028 0.51777 D14 -1.60737 0.00000 0.00000 0.00031 0.00031 -1.60706 D15 2.50764 0.00000 0.00000 0.00034 0.00034 2.50798 D16 -2.62185 0.00000 0.00000 0.00025 0.00025 -2.62160 D17 1.53647 0.00000 0.00000 0.00029 0.00029 1.53676 D18 -0.63170 0.00000 0.00000 0.00031 0.00031 -0.63139 D19 0.01048 0.00000 0.00000 -0.00003 -0.00003 0.01046 D20 -3.12898 0.00000 0.00000 -0.00002 -0.00002 -3.12900 D21 -3.11640 0.00000 0.00000 -0.00012 -0.00012 -3.11653 D22 0.02732 0.00000 0.00000 -0.00012 -0.00012 0.02721 D23 -1.96082 0.00000 0.00000 -0.00062 -0.00062 -1.96144 D24 2.31294 0.00000 0.00000 -0.00059 -0.00059 2.31235 D25 0.16632 0.00000 0.00000 -0.00061 -0.00061 0.16571 D26 1.16535 0.00000 0.00000 -0.00052 -0.00052 1.16484 D27 -0.84407 0.00000 0.00000 -0.00049 -0.00049 -0.84456 D28 -2.99069 0.00000 0.00000 -0.00051 -0.00051 -2.99121 D29 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D30 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D31 3.13686 0.00000 0.00000 -0.00001 -0.00001 3.13685 D32 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D33 -0.00696 0.00000 0.00000 0.00002 0.00002 -0.00695 D34 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14130 D35 3.13223 0.00000 0.00000 0.00001 0.00001 3.13223 D36 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00212 D37 2.14957 0.00000 0.00000 0.00048 0.00048 2.15004 D38 0.23843 0.00000 0.00000 0.00054 0.00054 0.23897 D39 -1.97725 0.00000 0.00000 0.00050 0.00050 -1.97674 D40 2.39480 0.00000 0.00000 0.00057 0.00057 2.39537 D41 -0.01434 0.00000 0.00000 0.00048 0.00048 -0.01386 D42 -1.92548 0.00000 0.00000 0.00055 0.00055 -1.92493 D43 1.11114 0.00000 0.00000 -0.00026 -0.00026 1.11088 D44 -3.07506 0.00000 0.00000 -0.00020 -0.00020 -3.07526 D45 -1.06930 0.00000 0.00000 -0.00022 -0.00022 -1.06952 D46 -0.87099 0.00000 0.00000 -0.00017 -0.00017 -0.87116 D47 -2.80162 0.00000 0.00000 -0.00009 -0.00009 -2.80171 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-2.674722D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3935 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4032 -DE/DX = 0.0 ! ! R5 R(2,13) 1.5039 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4102 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4877 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4005 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0892 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1088 -DE/DX = 0.0 ! ! R14 R(11,16) 1.1144 -DE/DX = 0.0 ! ! R15 R(11,17) 1.8288 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1135 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1085 -DE/DX = 0.0 ! ! R18 R(13,19) 1.4219 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4631 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7161 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6662 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7209 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.6122 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8612 -DE/DX = 0.0 ! ! A5 A(1,2,13) 118.2674 -DE/DX = 0.0 ! ! A6 A(3,2,13) 121.8713 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.019 -DE/DX = 0.0 ! ! A8 A(2,3,11) 123.4921 -DE/DX = 0.0 ! ! A9 A(4,3,11) 117.4832 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7688 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.6296 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.6015 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0005 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0372 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.9622 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6804 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.2153 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.103 -DE/DX = 0.0 ! ! A19 A(3,11,12) 109.9452 -DE/DX = 0.0 ! ! A20 A(3,11,16) 109.6467 -DE/DX = 0.0 ! ! A21 A(3,11,17) 117.0134 -DE/DX = 0.0 ! ! A22 A(12,11,16) 105.1468 -DE/DX = 0.0 ! ! A23 A(12,11,17) 106.6972 -DE/DX = 0.0 ! ! A24 A(16,11,17) 107.708 -DE/DX = 0.0 ! ! A25 A(2,13,14) 112.0295 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.3299 -DE/DX = 0.0 ! ! A27 A(2,13,19) 112.7203 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.5355 -DE/DX = 0.0 ! ! A29 A(14,13,19) 101.7291 -DE/DX = 0.0 ! ! A30 A(15,13,19) 110.0478 -DE/DX = 0.0 ! ! A31 A(11,17,18) 106.2785 -DE/DX = 0.0 ! ! A32 A(11,17,19) 101.9144 -DE/DX = 0.0 ! ! A33 A(18,17,19) 104.8124 -DE/DX = 0.0 ! ! A34 A(13,19,17) 114.6554 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0358 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.9096 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6749 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) -0.1989 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.4924 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.923 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.2186 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.366 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5053 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 178.5982 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.3638 -DE/DX = 0.0 ! ! D12 D(13,2,3,11) -1.5327 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 29.6499 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -92.0956 -DE/DX = 0.0 ! ! D15 D(1,2,13,19) 143.6771 -DE/DX = 0.0 ! ! D16 D(3,2,13,14) -150.2212 -DE/DX = 0.0 ! ! D17 D(3,2,13,15) 88.0333 -DE/DX = 0.0 ! ! D18 D(3,2,13,19) -36.194 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.6005 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.2773 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -178.5568 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 1.5655 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) -112.3465 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) 132.5218 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) 9.5295 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) 66.7698 -DE/DX = 0.0 ! ! D27 D(4,3,11,16) -48.3618 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) -171.3541 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.1492 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9886 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7286 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.1336 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.399 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9841 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.4633 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1218 -DE/DX = 0.0 ! ! D37 D(3,11,17,18) 123.1613 -DE/DX = 0.0 ! ! D38 D(3,11,17,19) 13.6611 -DE/DX = 0.0 ! ! D39 D(12,11,17,18) -113.2879 -DE/DX = 0.0 ! ! D40 D(12,11,17,19) 137.2119 -DE/DX = 0.0 ! ! D41 D(16,11,17,18) -0.8217 -DE/DX = 0.0 ! ! D42 D(16,11,17,19) -110.3218 -DE/DX = 0.0 ! ! D43 D(2,13,19,17) 63.6634 -DE/DX = 0.0 ! ! D44 D(14,13,19,17) -176.1879 -DE/DX = 0.0 ! ! D45 D(15,13,19,17) -61.2664 -DE/DX = 0.0 ! ! D46 D(11,17,19,13) -49.9039 -DE/DX = 0.0 ! ! D47 D(18,17,19,13) -160.5211 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111817 1.247511 0.050486 2 6 0 -0.811441 0.742104 -0.117368 3 6 0 -0.599289 -0.644664 -0.147163 4 6 0 -1.703290 -1.509021 0.003917 5 6 0 -2.989513 -1.000128 0.168017 6 6 0 -3.197482 0.384738 0.187496 7 1 0 -2.273290 2.324917 0.078619 8 1 0 -1.548432 -2.586966 -0.005811 9 1 0 -3.833683 -1.678652 0.283489 10 1 0 -4.201655 0.784143 0.315864 11 6 0 0.736773 -1.266563 -0.350412 12 1 0 0.766994 -1.786521 -1.329294 13 6 0 0.320842 1.721845 -0.257959 14 1 0 0.120526 2.672550 0.286111 15 1 0 0.518226 1.959876 -1.322413 16 1 0 0.897339 -2.066098 0.409070 17 16 0 2.187160 -0.153604 -0.301610 18 8 0 3.071264 -0.677481 0.739889 19 8 0 1.515075 1.274916 0.371116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405201 0.000000 3 C 2.430459 1.403218 0.000000 4 C 2.787029 2.424390 1.410233 0.000000 5 C 2.415791 2.803714 2.436978 1.392936 0.000000 6 C 1.393491 2.431840 2.814653 2.419222 1.400530 7 H 1.089802 2.163495 3.416382 3.876798 3.402483 8 H 3.876053 3.411496 2.166423 1.089055 2.150578 9 H 3.403167 3.892903 3.422849 2.155344 1.089198 10 H 2.156979 3.418042 3.902938 3.405545 2.162122 11 C 3.820439 2.546766 1.487659 2.477548 3.771600 12 H 4.404168 3.217789 2.137288 2.820773 4.119672 13 C 2.497591 1.503903 2.541512 3.821542 4.306860 14 H 2.658874 2.181279 3.421954 4.570719 4.814027 15 H 3.051138 2.168667 3.068172 4.327532 4.825685 16 H 4.490391 3.329124 2.137701 2.690308 4.037576 17 S 4.535229 3.134940 2.833601 4.131114 5.266412 18 O 5.571822 4.222027 3.776360 4.901987 6.096241 19 O 3.641140 2.436223 2.902402 4.271184 5.050583 6 7 8 9 10 6 C 0.000000 7 H 2.151808 0.000000 8 H 3.404080 4.965797 0.000000 9 H 2.161376 4.301786 2.476106 0.000000 10 H 1.088286 2.479690 4.302028 2.490343 0.000000 11 C 4.300524 4.705664 2.661649 4.632571 5.388635 12 H 4.767818 5.303722 2.784514 4.876365 5.831152 13 C 3.790104 2.684493 4.703575 5.395982 4.654196 14 H 4.031499 2.427809 5.525681 5.879518 4.716801 15 H 4.308987 3.144631 5.165103 5.895500 5.132599 16 H 4.777369 5.426150 2.534803 4.748521 5.842286 17 S 5.433545 5.116958 4.468042 6.238482 6.486725 18 O 6.382055 6.165706 5.054087 6.992062 7.430444 19 O 4.799409 3.942051 4.943812 6.110684 5.738023 11 12 13 14 15 11 C 0.000000 12 H 1.108819 0.000000 13 C 3.018630 3.695327 0.000000 14 H 4.037516 4.786519 1.113543 0.000000 15 H 3.376752 3.754654 1.108459 1.803724 0.000000 16 H 1.114383 1.765520 3.889189 4.803472 4.398889 17 S 1.828847 2.395709 2.646197 3.550146 2.879961 18 O 2.643033 3.289551 3.783819 4.487257 4.210314 19 O 2.754174 3.580980 1.421856 1.976202 2.081086 16 17 18 19 16 H 0.000000 17 S 2.413781 0.000000 18 O 2.600701 1.463150 0.000000 19 O 3.397854 1.716079 2.523801 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 2.111817 1.247511 -0.050486 2 6 0 0.811441 0.742104 0.117368 3 6 0 0.599289 -0.644664 0.147163 4 6 0 1.703290 -1.509021 -0.003917 5 6 0 2.989513 -1.000128 -0.168017 6 6 0 3.197482 0.384738 -0.187496 7 1 0 2.273290 2.324917 -0.078619 8 1 0 1.548432 -2.586966 0.005811 9 1 0 3.833683 -1.678652 -0.283489 10 1 0 4.201655 0.784143 -0.315864 11 6 0 -0.736773 -1.266563 0.350412 12 1 0 -0.766994 -1.786521 1.329294 13 6 0 -0.320842 1.721845 0.257959 14 1 0 -0.120526 2.672550 -0.286111 15 1 0 -0.518226 1.959876 1.322413 16 1 0 -0.897339 -2.066098 -0.409070 17 16 0 -2.187160 -0.153604 0.301610 18 8 0 -3.071264 -0.677481 -0.739889 19 8 0 -1.515075 1.274916 -0.371116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3413978 0.6815812 0.5525018 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|JEF15|30-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||ex3endoTS2||0,1|C,-2.111817,1.247511,0.05 0486|C,-0.811441,0.742104,-0.117368|C,-0.599289,-0.644664,-0.147163|C, -1.70329,-1.509021,0.003917|C,-2.989513,-1.000128,0.168017|C,-3.197482 ,0.384738,0.187496|H,-2.27329,2.324917,0.078619|H,-1.548432,-2.586966, -0.005811|H,-3.833683,-1.678652,0.283489|H,-4.201655,0.784143,0.315864 |C,0.736773,-1.266563,-0.350412|H,0.766994,-1.786521,-1.329294|C,0.320 842,1.721845,-0.257959|H,0.120526,2.67255,0.286111|H,0.518226,1.959876 ,-1.322413|H,0.897339,-2.066098,0.40907|S,2.18716,-0.153604,-0.30161|O ,3.071264,-0.677481,0.739889|O,1.515075,1.274916,0.371116||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.069467|RMSD=5.378e-009|RMSF=3.620e-006|D ipole=-1.5004459,-0.0309569,-1.6110236|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2S1)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 16:18:51 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoTS2.chk" ---------- ex3endoTS2 ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.111817,1.247511,0.050486 C,0,-0.811441,0.742104,-0.117368 C,0,-0.599289,-0.644664,-0.147163 C,0,-1.70329,-1.509021,0.003917 C,0,-2.989513,-1.000128,0.168017 C,0,-3.197482,0.384738,0.187496 H,0,-2.27329,2.324917,0.078619 H,0,-1.548432,-2.586966,-0.005811 H,0,-3.833683,-1.678652,0.283489 H,0,-4.201655,0.784143,0.315864 C,0,0.736773,-1.266563,-0.350412 H,0,0.766994,-1.786521,-1.329294 C,0,0.320842,1.721845,-0.257959 H,0,0.120526,2.67255,0.286111 H,0,0.518226,1.959876,-1.322413 H,0,0.897339,-2.066098,0.40907 S,0,2.18716,-0.153604,-0.30161 O,0,3.071264,-0.677481,0.739889 O,0,1.515075,1.274916,0.371116 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3935 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4032 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.5039 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4102 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3929 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4005 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1088 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.1144 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.8288 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1135 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.1085 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.4219 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4631 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7161 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6662 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7209 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.6122 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.8612 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 118.2674 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 121.8713 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.019 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 123.4921 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 117.4832 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7688 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.6296 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.6015 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0005 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0372 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.9622 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.6804 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.2153 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.103 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 109.9452 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 109.6467 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 117.0134 calculate D2E/DX2 analytically ! ! A22 A(12,11,16) 105.1468 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 106.6972 calculate D2E/DX2 analytically ! ! A24 A(16,11,17) 107.708 calculate D2E/DX2 analytically ! ! A25 A(2,13,14) 112.0295 calculate D2E/DX2 analytically ! ! A26 A(2,13,15) 111.3299 calculate D2E/DX2 analytically ! ! A27 A(2,13,19) 112.7203 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 108.5355 calculate D2E/DX2 analytically ! ! A29 A(14,13,19) 101.7291 calculate D2E/DX2 analytically ! ! A30 A(15,13,19) 110.0478 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 106.2785 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 101.9144 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 104.8124 calculate D2E/DX2 analytically ! ! A34 A(13,19,17) 114.6554 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0358 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.9096 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.6749 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) -0.1989 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.4924 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.923 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.2186 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.366 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5053 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 178.5982 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 179.3638 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,11) -1.5327 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) 29.6499 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) -92.0956 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,19) 143.6771 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,14) -150.2212 calculate D2E/DX2 analytically ! ! D17 D(3,2,13,15) 88.0333 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,19) -36.194 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.6005 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.2773 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -178.5568 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 1.5655 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) -112.3465 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) 132.5218 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) 9.5295 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) 66.7698 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,16) -48.3618 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) -171.3541 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.1492 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9886 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7286 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.1336 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.399 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9841 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.4633 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1218 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,18) 123.1613 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,19) 13.6611 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,18) -113.2879 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,19) 137.2119 calculate D2E/DX2 analytically ! ! D41 D(16,11,17,18) -0.8217 calculate D2E/DX2 analytically ! ! D42 D(16,11,17,19) -110.3218 calculate D2E/DX2 analytically ! ! D43 D(2,13,19,17) 63.6634 calculate D2E/DX2 analytically ! ! D44 D(14,13,19,17) -176.1879 calculate D2E/DX2 analytically ! ! D45 D(15,13,19,17) -61.2664 calculate D2E/DX2 analytically ! ! D46 D(11,17,19,13) -49.9039 calculate D2E/DX2 analytically ! ! D47 D(18,17,19,13) -160.5211 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111817 1.247511 0.050486 2 6 0 -0.811441 0.742104 -0.117368 3 6 0 -0.599289 -0.644664 -0.147163 4 6 0 -1.703290 -1.509021 0.003917 5 6 0 -2.989513 -1.000128 0.168017 6 6 0 -3.197482 0.384738 0.187496 7 1 0 -2.273290 2.324917 0.078619 8 1 0 -1.548432 -2.586966 -0.005811 9 1 0 -3.833683 -1.678652 0.283489 10 1 0 -4.201655 0.784143 0.315864 11 6 0 0.736773 -1.266563 -0.350412 12 1 0 0.766994 -1.786521 -1.329294 13 6 0 0.320842 1.721845 -0.257959 14 1 0 0.120526 2.672550 0.286111 15 1 0 0.518226 1.959876 -1.322413 16 1 0 0.897339 -2.066098 0.409070 17 16 0 2.187160 -0.153604 -0.301610 18 8 0 3.071264 -0.677481 0.739889 19 8 0 1.515075 1.274916 0.371116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405201 0.000000 3 C 2.430459 1.403218 0.000000 4 C 2.787029 2.424390 1.410233 0.000000 5 C 2.415791 2.803714 2.436978 1.392936 0.000000 6 C 1.393491 2.431840 2.814653 2.419222 1.400530 7 H 1.089802 2.163495 3.416382 3.876798 3.402483 8 H 3.876053 3.411496 2.166423 1.089055 2.150578 9 H 3.403167 3.892903 3.422849 2.155344 1.089198 10 H 2.156979 3.418042 3.902938 3.405545 2.162122 11 C 3.820439 2.546766 1.487659 2.477548 3.771600 12 H 4.404168 3.217789 2.137288 2.820773 4.119672 13 C 2.497591 1.503903 2.541512 3.821542 4.306860 14 H 2.658874 2.181279 3.421954 4.570719 4.814027 15 H 3.051138 2.168667 3.068172 4.327532 4.825685 16 H 4.490391 3.329124 2.137701 2.690308 4.037576 17 S 4.535229 3.134940 2.833601 4.131114 5.266412 18 O 5.571822 4.222027 3.776360 4.901987 6.096241 19 O 3.641140 2.436223 2.902402 4.271184 5.050583 6 7 8 9 10 6 C 0.000000 7 H 2.151808 0.000000 8 H 3.404080 4.965797 0.000000 9 H 2.161376 4.301786 2.476106 0.000000 10 H 1.088286 2.479690 4.302028 2.490343 0.000000 11 C 4.300524 4.705664 2.661649 4.632571 5.388635 12 H 4.767818 5.303722 2.784514 4.876365 5.831152 13 C 3.790104 2.684493 4.703575 5.395982 4.654196 14 H 4.031499 2.427809 5.525681 5.879518 4.716801 15 H 4.308987 3.144631 5.165103 5.895500 5.132599 16 H 4.777369 5.426150 2.534803 4.748521 5.842286 17 S 5.433545 5.116958 4.468042 6.238482 6.486725 18 O 6.382055 6.165706 5.054087 6.992062 7.430444 19 O 4.799409 3.942051 4.943812 6.110684 5.738023 11 12 13 14 15 11 C 0.000000 12 H 1.108819 0.000000 13 C 3.018630 3.695327 0.000000 14 H 4.037516 4.786519 1.113543 0.000000 15 H 3.376752 3.754654 1.108459 1.803724 0.000000 16 H 1.114383 1.765520 3.889189 4.803472 4.398889 17 S 1.828847 2.395709 2.646197 3.550146 2.879961 18 O 2.643033 3.289551 3.783819 4.487257 4.210314 19 O 2.754174 3.580980 1.421856 1.976202 2.081086 16 17 18 19 16 H 0.000000 17 S 2.413781 0.000000 18 O 2.600701 1.463150 0.000000 19 O 3.397854 1.716079 2.523801 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 2.111817 1.247511 -0.050486 2 6 0 0.811441 0.742104 0.117368 3 6 0 0.599289 -0.644664 0.147163 4 6 0 1.703290 -1.509021 -0.003917 5 6 0 2.989513 -1.000128 -0.168017 6 6 0 3.197482 0.384738 -0.187496 7 1 0 2.273290 2.324917 -0.078619 8 1 0 1.548432 -2.586966 0.005811 9 1 0 3.833683 -1.678652 -0.283489 10 1 0 4.201655 0.784143 -0.315864 11 6 0 -0.736773 -1.266563 0.350412 12 1 0 -0.766994 -1.786521 1.329294 13 6 0 -0.320842 1.721845 0.257959 14 1 0 -0.120526 2.672550 -0.286111 15 1 0 -0.518226 1.959876 1.322413 16 1 0 -0.897339 -2.066098 -0.409070 17 16 0 -2.187160 -0.153604 0.301610 18 8 0 -3.071264 -0.677481 -0.739889 19 8 0 -1.515075 1.274916 -0.371116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3413978 0.6815812 0.5525018 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.990755734463 2.357454085275 -0.095404735019 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.533401196707 1.402373341620 0.221793355290 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 1.132491941392 -1.218238376485 0.278097745420 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 3.218751433973 -2.851636448645 -0.007402078737 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 5.649360677964 -1.889968118907 -0.317506137143 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 6.042365208760 0.727049340325 -0.354316112486 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 4.295895541964 4.393456350264 -0.148568400315 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 2.926112164812 -4.888657276385 0.010981177084 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 7.244610749999 -3.172192700230 -0.535716593160 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 H10 Shell 10 S 6 bf 28 - 28 7.939977190909 1.481815350839 -0.596896476712 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 C11 Shell 11 SP 6 bf 29 - 32 -1.392299369592 -2.393457094836 0.662182692203 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 33 - 33 -1.449408811839 -3.376035313766 2.512001588614 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 C13 Shell 13 SP 6 bf 34 - 37 -0.606303523977 3.253815575463 0.487471842039 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 H14 Shell 14 S 6 bf 38 - 38 -0.227761091311 5.050387647538 -0.540671455080 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 H15 Shell 15 S 6 bf 39 - 39 -0.979305213813 3.703628987527 2.498998383094 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 H16 Shell 16 S 6 bf 40 - 40 -1.695725180107 -3.904359269604 -0.773030290654 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 S17 Shell 17 SPD 6 bf 41 - 49 -4.133133524676 -0.290269307413 0.569960277465 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 O18 Shell 18 SP 6 bf 50 - 53 -5.803847986667 -1.280253315786 -1.398187600209 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 O19 Shell 19 SP 6 bf 54 - 57 -2.863076857573 2.409242230731 -0.701307625006 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 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 339.5341593139 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3endoTS2.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=1902639. 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) = -0.694670439186E-01 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.69D-01 Max=3.66D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.95D-02 Max=4.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.03D-02 Max=1.40D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.09D-03 Max=2.88D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=8.97D-04 Max=1.08D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.82D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.99D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.34D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=6.25D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.67D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.63D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=8.90D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.13D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.65D-09 Max=2.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.60 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 -- -1.15681 -1.11266 -1.07670 -1.00506 -0.98110 Alpha occ. eigenvalues -- -0.91355 -0.86725 -0.80937 -0.78799 -0.71431 Alpha occ. eigenvalues -- -0.65377 -0.61858 -0.60303 -0.58575 -0.56764 Alpha occ. eigenvalues -- -0.54423 -0.53680 -0.52807 -0.51761 -0.49638 Alpha occ. eigenvalues -- -0.47867 -0.46439 -0.45621 -0.45050 -0.41004 Alpha occ. eigenvalues -- -0.39787 -0.36354 -0.35378 -0.32323 Alpha virt. eigenvalues -- -0.00282 0.00111 0.00688 0.02943 0.04076 Alpha virt. eigenvalues -- 0.08474 0.11195 0.12081 0.13361 0.15823 Alpha virt. eigenvalues -- 0.16650 0.17059 0.17372 0.17633 0.17953 Alpha virt. eigenvalues -- 0.18394 0.19530 0.19798 0.19894 0.20362 Alpha virt. eigenvalues -- 0.20499 0.20973 0.21621 0.21892 0.22201 Alpha virt. eigenvalues -- 0.22396 0.23428 0.26594 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15681 -1.11266 -1.07670 -1.00506 -0.98110 1 1 C 1S 0.03300 0.32944 -0.13136 -0.31390 -0.23935 2 1PX -0.01601 -0.04369 -0.05736 -0.05349 0.16269 3 1PY -0.01416 -0.11290 0.07358 0.03026 -0.04255 4 1PZ 0.00145 0.00611 0.00486 0.00742 -0.02403 5 2 C 1S 0.09941 0.39906 0.04246 -0.04225 -0.40209 6 1PX -0.03365 0.05055 -0.15236 -0.11113 0.00210 7 1PY -0.02501 -0.05781 0.08040 -0.17108 -0.09259 8 1PZ 0.00099 -0.00609 0.00980 0.01910 -0.01310 9 3 C 1S 0.13321 0.36825 -0.07837 0.39879 -0.08190 10 1PX -0.04322 0.08919 -0.09654 -0.09618 0.07679 11 1PY 0.01010 0.06100 0.04977 -0.12734 -0.15814 12 1PZ 0.00113 -0.00870 0.01076 0.01996 -0.01493 13 4 C 1S 0.05130 0.31294 -0.20302 0.20975 0.27715 14 1PX -0.02286 0.00017 -0.03873 -0.16298 0.12682 15 1PY 0.01903 0.12180 -0.05619 0.00005 0.00133 16 1PZ 0.00233 0.00181 0.00396 0.02336 -0.01683 17 5 C 1S 0.02375 0.29237 -0.23479 -0.12430 0.38485 18 1PX -0.01411 -0.09415 0.05218 -0.06559 -0.03828 19 1PY 0.00564 0.07068 -0.04553 -0.11161 -0.01219 20 1PZ 0.00176 0.01301 -0.00731 0.00829 0.00520 21 6 C 1S 0.02094 0.29363 -0.21903 -0.31799 0.15393 22 1PX -0.01286 -0.11343 0.05386 0.05228 0.04807 23 1PY -0.00393 -0.03762 0.04193 -0.03032 -0.15780 24 1PZ 0.00151 0.01437 -0.00716 -0.00641 -0.00715 25 7 H 1S 0.00922 0.10051 -0.02762 -0.13347 -0.11970 26 8 H 1S 0.01897 0.09108 -0.06466 0.11057 0.11625 27 9 H 1S 0.00510 0.08186 -0.07547 -0.04733 0.16415 28 10 H 1S 0.00419 0.08198 -0.06961 -0.12697 0.06357 29 11 C 1S 0.21964 0.10483 -0.00267 0.44642 -0.06059 30 1PX -0.05909 0.09256 -0.00581 0.10944 -0.00673 31 1PY 0.06284 0.03046 0.03294 0.01346 -0.02464 32 1PZ -0.02424 -0.00248 0.00605 -0.00255 -0.00298 33 12 H 1S 0.07607 0.04179 -0.00714 0.19645 -0.02265 34 13 C 1S 0.10457 0.23103 0.37664 -0.12198 -0.22989 35 1PX -0.04114 0.02379 -0.15232 0.00910 -0.22139 36 1PY -0.05750 -0.06388 -0.06921 -0.02764 0.00742 37 1PZ -0.01553 -0.02225 -0.06495 0.02524 -0.04399 38 14 H 1S 0.02628 0.08639 0.13610 -0.07217 -0.11021 39 15 H 1S 0.04097 0.08702 0.14401 -0.04542 -0.10141 40 16 H 1S 0.09156 0.03368 -0.01686 0.18690 -0.01616 41 17 S 1S 0.59322 -0.10350 -0.01455 0.02863 0.03337 42 1PX -0.03605 0.10647 0.15198 0.14525 0.04083 43 1PY -0.07318 0.05698 0.15744 -0.06357 0.12252 44 1PZ -0.24677 0.07684 0.05017 0.07342 -0.01811 45 1D 0 0.00041 -0.00916 -0.01658 -0.01330 -0.00646 46 1D+1 0.05002 -0.02114 -0.02658 -0.01520 -0.01374 47 1D-1 0.02130 -0.01147 -0.01892 -0.01037 -0.01607 48 1D+2 0.01137 -0.00340 -0.01183 0.00204 -0.01522 49 1D-2 0.02767 -0.00848 0.00335 -0.02663 0.00952 50 18 O 1S 0.52254 -0.22203 -0.25767 -0.20641 -0.10408 51 1PX 0.19586 -0.05665 -0.05018 -0.01405 -0.01142 52 1PY 0.10225 -0.03419 -0.01959 -0.03875 0.01202 53 1PZ 0.19317 -0.07120 -0.07446 -0.03764 -0.02431 54 19 O 1S 0.26841 0.14302 0.59873 -0.15288 0.42945 55 1PX -0.00204 0.09356 0.17275 -0.02639 -0.05040 56 1PY -0.11730 0.02089 0.00994 -0.03285 -0.04968 57 1PZ 0.06623 0.04656 0.14195 -0.01782 0.03772 6 7 8 9 10 O O O O O Eigenvalues -- -0.91355 -0.86725 -0.80937 -0.78799 -0.71431 1 1 C 1S -0.26937 -0.15827 -0.13930 0.31263 -0.09260 2 1PX -0.16341 0.08142 -0.19928 -0.06496 0.26098 3 1PY 0.02752 0.03804 -0.04315 0.17354 -0.02408 4 1PZ 0.02013 -0.00856 0.03130 0.00935 -0.01943 5 2 C 1S 0.09492 -0.14502 0.24721 -0.10645 -0.18715 6 1PX -0.11077 -0.17910 -0.04669 0.18643 -0.13100 7 1PY 0.01434 0.18058 -0.01985 0.29053 -0.07782 8 1PZ 0.01456 0.03281 0.02643 -0.02167 0.05769 9 3 C 1S 0.06855 -0.21400 -0.08690 -0.26435 0.13424 10 1PX 0.17275 -0.16855 0.02472 0.09140 0.13233 11 1PY 0.00295 -0.07547 0.25950 -0.22023 -0.11709 12 1PZ -0.02545 0.02905 -0.00343 -0.01471 -0.00990 13 4 C 1S 0.32784 -0.07346 -0.07537 0.31756 0.16399 14 1PX 0.05665 0.15973 0.20593 0.08280 -0.21760 15 1PY 0.00335 -0.07235 0.04411 -0.17475 0.01910 16 1PZ -0.00727 -0.01963 -0.02708 -0.01171 0.03206 17 5 C 1S 0.13810 0.29753 0.21577 -0.04055 -0.22237 18 1PX -0.12407 0.12342 0.02351 -0.18778 -0.08976 19 1PY -0.17276 0.02665 -0.06704 -0.23651 0.12067 20 1PZ 0.01536 -0.01500 -0.00299 0.02280 0.01400 21 6 C 1S -0.32061 0.18141 -0.15351 -0.22462 0.19801 22 1PX 0.02173 0.11744 0.00795 -0.13877 0.07097 23 1PY -0.13685 -0.14397 -0.19078 0.16073 0.16097 24 1PZ -0.00324 -0.01480 0.00000 0.01797 -0.00354 25 7 H 1S -0.11941 -0.03971 -0.10712 0.23730 -0.03236 26 8 H 1S 0.14064 -0.00263 -0.07826 0.23876 0.08037 27 9 H 1S 0.06719 0.17995 0.13138 -0.01817 -0.19273 28 10 H 1S -0.16089 0.11480 -0.10541 -0.14257 0.16816 29 11 C 1S -0.31342 0.27395 -0.15431 0.04749 -0.23898 30 1PX 0.07765 -0.10278 -0.16459 -0.14264 0.05088 31 1PY -0.01620 -0.04550 0.15955 -0.09314 0.14766 32 1PZ -0.01729 0.03017 0.00493 0.01599 -0.03075 33 12 H 1S -0.14500 0.15139 -0.10809 0.05850 -0.17086 34 13 C 1S 0.26798 0.37181 -0.05678 0.03185 0.19557 35 1PX 0.02601 0.03077 0.16808 0.04686 -0.04254 36 1PY 0.03319 0.09370 -0.12355 0.10497 0.09741 37 1PZ -0.00341 0.05279 0.09216 0.01931 0.19472 38 14 H 1S 0.13202 0.19286 -0.09137 0.07122 0.07850 39 15 H 1S 0.11647 0.20021 -0.00561 0.03485 0.22484 40 16 H 1S -0.12798 0.13495 -0.12370 0.06660 -0.16348 41 17 S 1S -0.20162 0.05491 0.36753 0.18565 0.26650 42 1PX -0.19632 0.06798 0.12526 0.04771 -0.02238 43 1PY -0.01232 -0.17176 0.09628 -0.00204 0.11563 44 1PZ -0.05133 0.08085 0.01676 0.02383 0.01686 45 1D 0 0.02127 -0.00708 -0.01223 -0.00629 0.00114 46 1D+1 0.02523 0.00644 -0.02046 -0.00831 0.00060 47 1D-1 0.02644 0.01460 -0.02509 -0.00935 0.00042 48 1D+2 0.01207 0.01308 -0.01224 -0.01231 -0.00141 49 1D-2 0.02366 -0.02672 -0.00016 -0.00901 0.01977 50 18 O 1S 0.33099 -0.04394 -0.35804 -0.19740 -0.20219 51 1PX -0.01797 0.01872 0.07443 0.04740 0.06429 52 1PY 0.01501 -0.04755 0.05709 0.01378 0.09393 53 1PZ 0.02203 0.01948 0.04853 0.03979 0.09294 54 19 O 1S -0.07989 -0.30315 -0.15622 -0.00724 -0.22485 55 1PX 0.11781 0.16636 -0.15495 -0.07203 -0.04619 56 1PY 0.13712 0.11681 -0.26739 -0.04313 -0.08684 57 1PZ 0.00045 0.04977 0.04309 0.01510 0.17212 11 12 13 14 15 O O O O O Eigenvalues -- -0.65377 -0.61858 -0.60303 -0.58575 -0.56764 1 1 C 1S 0.03308 0.01181 0.09481 0.15260 -0.03993 2 1PX 0.01117 0.15122 0.23010 0.03901 -0.12314 3 1PY 0.25991 0.10551 -0.01971 0.28730 -0.02895 4 1PZ 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1PZ 0.00000 0.00000 0.00000 0.98664 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.09245 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.06712 47 1D-1 0.00000 0.03785 48 1D+2 0.00000 0.00000 0.05934 49 1D-2 0.00000 0.00000 0.00000 0.09805 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88552 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.54777 52 1PY 0.00000 1.65649 53 1PZ 0.00000 0.00000 1.57381 54 19 O 1S 0.00000 0.00000 0.00000 1.87537 55 1PX 0.00000 0.00000 0.00000 0.00000 1.45877 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.54816 57 1PZ 0.00000 1.68999 Gross orbital populations: 1 1 1 C 1S 1.10565 2 1PX 0.96914 3 1PY 1.06291 4 1PZ 0.99057 5 2 C 1S 1.10174 6 1PX 0.97964 7 1PY 0.98310 8 1PZ 1.04630 9 3 C 1S 1.07888 10 1PX 0.91463 11 1PY 0.94066 12 1PZ 0.95210 13 4 C 1S 1.10999 14 1PX 0.98559 15 1PY 1.07367 16 1PZ 1.04251 17 5 C 1S 1.10511 18 1PX 1.02225 19 1PY 1.00604 20 1PZ 0.97571 21 6 C 1S 1.10490 22 1PX 1.05280 23 1PY 0.98983 24 1PZ 1.01948 25 7 H 1S 0.85277 26 8 H 1S 0.84519 27 9 H 1S 0.85397 28 10 H 1S 0.84912 29 11 C 1S 1.13639 30 1PX 1.10221 31 1PY 1.17915 32 1PZ 1.20684 33 12 H 1S 0.80942 34 13 C 1S 1.09210 35 1PX 0.83082 36 1PY 1.02053 37 1PZ 1.06420 38 14 H 1S 0.83992 39 15 H 1S 0.87862 40 16 H 1S 0.79081 41 17 S 1S 1.84314 42 1PX 0.82986 43 1PY 0.78447 44 1PZ 0.98664 45 1D 0 0.09245 46 1D+1 0.06712 47 1D-1 0.03785 48 1D+2 0.05934 49 1D-2 0.09805 50 18 O 1S 1.88552 51 1PX 1.54777 52 1PY 1.65649 53 1PZ 1.57381 54 19 O 1S 1.87537 55 1PX 1.45877 56 1PY 1.54816 57 1PZ 1.68999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.128259 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.110776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.886270 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211763 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.109099 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167001 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 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.852767 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845193 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853970 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849119 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.624585 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809423 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 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 C 4.007645 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839923 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.878618 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790806 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.798912 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.663594 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572277 Mulliken charges: 1 1 C -0.128259 2 C -0.110776 3 C 0.113730 4 C -0.211763 5 C -0.109099 6 C -0.167001 7 H 0.147233 8 H 0.154807 9 H 0.146030 10 H 0.150881 11 C -0.624585 12 H 0.190577 13 C -0.007645 14 H 0.160077 15 H 0.121382 16 H 0.209194 17 S 1.201088 18 O -0.663594 19 O -0.572277 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018974 2 C -0.110776 3 C 0.113730 4 C -0.056956 5 C 0.036931 6 C -0.016120 11 C -0.224813 13 C 0.273815 17 S 1.201088 18 O -0.663594 19 O -0.572277 APT charges: 1 1 C -0.102272 2 C -0.154171 3 C 0.229321 4 C -0.274274 5 C -0.108144 6 C -0.265800 7 H 0.170706 8 H 0.182434 9 H 0.181832 10 H 0.193549 11 C -0.866254 12 H 0.207360 13 C 0.149154 14 H 0.136576 15 H 0.087802 16 H 0.222230 17 S 1.575082 18 O -0.775122 19 O -0.790016 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.068434 2 C -0.154171 3 C 0.229321 4 C -0.091840 5 C 0.073688 6 C -0.072251 11 C -0.436664 13 C 0.373532 17 S 1.575082 18 O -0.775122 19 O -0.790016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8138 Y= -0.0787 Z= 4.0948 Tot= 5.5963 N-N= 3.395341593139D+02 E-N=-6.073365217106D+02 KE=-3.432090956548D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.156806 -0.916652 2 O -1.112661 -1.086005 3 O -1.076703 -0.951926 4 O -1.005063 -0.996196 5 O -0.981100 -0.936780 6 O -0.913549 -0.876713 7 O -0.867249 -0.836662 8 O -0.809370 -0.724198 9 O -0.787988 -0.763681 10 O -0.714310 -0.684903 11 O -0.653772 -0.586985 12 O -0.618584 -0.549662 13 O -0.603031 -0.537906 14 O -0.585746 -0.579942 15 O -0.567641 -0.539585 16 O -0.544226 -0.520453 17 O -0.536802 -0.458431 18 O -0.528075 -0.497428 19 O -0.517614 -0.433279 20 O -0.496381 -0.442725 21 O -0.478674 -0.409968 22 O -0.464393 -0.424544 23 O -0.456206 -0.368498 24 O -0.450505 -0.433659 25 O -0.410040 -0.287017 26 O -0.397871 -0.278002 27 O -0.363535 -0.393499 28 O -0.353784 -0.391748 29 O -0.323233 -0.253410 30 V -0.002824 -0.243726 31 V 0.001108 -0.272175 32 V 0.006876 -0.175506 33 V 0.029428 -0.119677 34 V 0.040762 -0.138507 35 V 0.084738 -0.240565 36 V 0.111955 -0.138689 37 V 0.120809 -0.203941 38 V 0.133611 -0.199811 39 V 0.158228 -0.222754 40 V 0.166497 -0.204821 41 V 0.170591 -0.166108 42 V 0.173725 -0.214915 43 V 0.176327 -0.251305 44 V 0.179528 -0.211641 45 V 0.183938 -0.226320 46 V 0.195300 -0.249948 47 V 0.197978 -0.245675 48 V 0.198942 -0.126190 49 V 0.203624 -0.137871 50 V 0.204991 -0.232398 51 V 0.209727 -0.246784 52 V 0.216213 -0.228737 53 V 0.218918 -0.229607 54 V 0.222014 -0.181366 55 V 0.223958 -0.139406 56 V 0.234280 -0.104908 57 V 0.265941 -0.031088 Total kinetic energy from orbitals=-3.432090956548D+01 Exact polarizability: 138.156 5.362 107.588 1.368 0.679 38.058 Approx polarizability: 102.104 8.060 98.193 1.877 0.172 30.760 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 --- -53.0558 -1.5107 -0.9494 -0.0470 0.3955 1.1072 Low frequencies --- 1.5345 102.8278 149.4487 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 46.2744317 22.4282352 48.1701637 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 -- -53.0558 102.8277 149.4487 Red. masses -- 4.0592 4.3013 3.6256 Frc consts -- 0.0067 0.0268 0.0477 IR Inten -- 5.3534 3.2502 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.06 0.02 0.01 0.22 -0.04 0.02 -0.05 2 6 0.00 -0.01 -0.05 0.01 0.02 0.10 0.00 -0.01 0.12 3 6 0.01 -0.01 -0.09 -0.02 0.01 -0.01 0.01 -0.02 0.11 4 6 0.04 0.00 0.00 -0.05 0.01 -0.20 0.03 0.00 0.13 5 6 0.04 0.02 0.10 -0.04 0.00 -0.17 0.00 0.03 -0.02 6 6 0.03 0.02 0.13 0.00 0.00 0.11 -0.04 0.03 -0.17 7 1 0.00 0.01 0.09 0.05 0.01 0.39 -0.07 0.02 -0.10 8 1 0.05 0.00 -0.02 -0.08 0.01 -0.37 0.07 0.00 0.23 9 1 0.06 0.03 0.16 -0.07 0.00 -0.33 0.01 0.05 -0.05 10 1 0.04 0.03 0.21 0.02 -0.01 0.21 -0.07 0.05 -0.35 11 6 0.00 -0.05 -0.27 0.00 0.04 0.15 -0.01 -0.03 -0.05 12 1 -0.01 -0.35 -0.43 0.04 0.24 0.25 -0.12 -0.14 -0.12 13 6 0.00 0.00 -0.13 -0.02 0.00 -0.04 -0.04 -0.07 0.20 14 1 0.00 -0.04 -0.20 0.02 -0.01 -0.04 -0.01 0.08 0.50 15 1 0.00 0.09 -0.14 -0.18 0.02 -0.08 -0.25 -0.36 0.23 16 1 0.00 0.18 -0.51 -0.04 -0.11 0.32 0.04 0.07 -0.16 17 16 0.04 0.00 0.06 0.01 0.05 -0.01 0.02 0.04 -0.05 18 8 -0.18 0.05 0.21 -0.03 -0.10 0.11 -0.09 0.04 0.05 19 8 -0.01 -0.04 -0.09 0.09 -0.08 -0.23 0.14 -0.06 -0.18 4 5 6 A A A Frequencies -- 223.7292 235.4896 281.5452 Red. masses -- 3.8823 3.7072 8.0231 Frc consts -- 0.1145 0.1211 0.3747 IR Inten -- 3.7215 11.2171 5.7724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.13 -0.04 0.01 -0.10 0.22 0.02 0.08 2 6 -0.03 -0.02 0.11 -0.01 -0.05 -0.10 0.18 0.07 0.03 3 6 0.00 -0.02 0.14 0.01 -0.06 -0.10 0.10 0.09 0.06 4 6 0.02 0.00 0.09 0.05 0.00 -0.11 0.09 0.06 0.09 5 6 -0.02 0.03 -0.13 0.06 0.06 0.09 0.10 -0.01 -0.08 6 6 -0.04 0.03 -0.09 0.02 0.06 0.10 0.18 -0.02 -0.07 7 1 -0.04 0.01 0.23 -0.10 0.02 -0.19 0.27 0.01 0.20 8 1 0.05 0.00 0.16 0.10 -0.01 -0.19 0.07 0.07 0.20 9 1 -0.04 0.04 -0.33 0.11 0.09 0.23 0.05 -0.06 -0.20 10 1 -0.07 0.05 -0.22 0.02 0.10 0.24 0.19 -0.06 -0.17 11 6 0.00 -0.09 0.02 0.02 -0.03 0.15 0.03 0.15 0.03 12 1 -0.04 -0.19 -0.03 0.12 0.28 0.32 0.01 0.35 0.15 13 6 0.00 0.04 -0.17 -0.02 -0.10 0.03 0.09 -0.04 -0.03 14 1 0.03 -0.14 -0.49 -0.06 0.00 0.19 -0.02 -0.09 -0.18 15 1 0.00 0.40 -0.25 -0.03 -0.26 0.07 0.15 0.07 -0.04 16 1 0.07 -0.01 -0.07 -0.03 -0.26 0.41 0.14 0.00 0.18 17 16 0.03 -0.07 0.05 -0.01 -0.04 0.03 -0.21 -0.09 -0.12 18 8 0.03 0.24 -0.10 -0.10 0.26 -0.04 -0.38 -0.02 0.00 19 8 -0.01 -0.09 -0.02 0.03 -0.09 -0.05 -0.01 -0.07 0.14 7 8 9 A A A Frequencies -- 315.1963 367.2084 399.8991 Red. masses -- 5.3889 6.6062 2.7871 Frc consts -- 0.3154 0.5248 0.2626 IR Inten -- 10.6923 44.3487 16.2960 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.06 -0.09 -0.03 0.01 0.00 0.04 -0.01 0.13 2 6 0.07 0.21 0.00 -0.07 0.10 0.04 -0.02 0.05 -0.17 3 6 -0.06 0.23 -0.02 -0.03 0.09 0.00 0.03 0.04 -0.13 4 6 -0.19 0.09 -0.05 -0.11 0.01 0.01 0.02 -0.01 0.14 5 6 -0.12 -0.08 0.07 -0.10 -0.07 0.04 0.01 -0.06 -0.07 6 6 0.02 -0.10 0.01 -0.09 -0.07 -0.01 0.00 -0.06 -0.03 7 1 0.25 0.03 -0.21 0.05 -0.01 -0.03 0.14 -0.02 0.46 8 1 -0.34 0.11 -0.12 -0.19 0.02 0.02 0.01 -0.01 0.48 9 1 -0.19 -0.19 0.17 -0.11 -0.09 0.09 -0.01 -0.07 -0.15 10 1 0.08 -0.24 0.04 -0.08 -0.11 -0.04 0.00 -0.07 -0.04 11 6 0.01 0.06 -0.05 0.10 -0.12 0.04 0.05 0.06 -0.01 12 1 0.13 -0.15 -0.16 0.11 0.25 0.26 0.16 0.16 0.06 13 6 -0.04 0.07 0.06 -0.01 0.18 0.03 -0.11 -0.06 0.01 14 1 -0.21 0.13 0.12 0.01 0.15 -0.01 -0.17 0.11 0.30 15 1 -0.13 -0.03 0.06 -0.02 0.23 0.02 -0.11 -0.38 0.10 16 1 0.10 0.18 -0.21 0.25 -0.44 0.37 0.01 -0.03 0.09 17 16 -0.02 -0.11 0.09 0.23 -0.14 -0.17 0.03 -0.01 0.03 18 8 0.07 0.04 -0.07 -0.19 0.04 0.12 0.04 0.04 0.00 19 8 0.12 -0.22 -0.05 -0.02 0.14 0.06 -0.11 0.03 -0.06 10 11 12 A A A Frequencies -- 436.8239 458.6376 565.2649 Red. masses -- 3.3892 3.1826 6.1501 Frc consts -- 0.3810 0.3944 1.1578 IR Inten -- 5.6567 0.3109 2.8937 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.13 0.00 -0.06 0.06 0.09 -0.24 0.02 2 6 -0.01 0.04 0.04 -0.02 0.03 0.19 -0.05 0.00 -0.03 3 6 0.11 0.03 0.23 0.08 0.01 -0.05 -0.23 0.02 0.04 4 6 0.05 -0.01 -0.03 0.06 -0.02 -0.13 -0.01 0.32 -0.02 5 6 0.06 -0.07 -0.12 0.12 -0.08 0.17 0.13 0.06 0.01 6 6 0.04 -0.07 0.15 -0.01 -0.06 -0.16 0.31 -0.01 -0.07 7 1 0.03 -0.06 -0.45 0.05 -0.06 0.06 0.08 -0.22 0.11 8 1 -0.03 0.00 -0.21 -0.02 -0.01 -0.35 0.04 0.29 -0.06 9 1 0.02 -0.07 -0.38 0.17 -0.06 0.50 -0.05 -0.17 0.10 10 1 0.07 -0.05 0.41 -0.07 -0.01 -0.51 0.25 0.08 -0.11 11 6 0.07 0.05 0.02 0.06 0.07 -0.01 -0.15 -0.25 0.06 12 1 -0.08 -0.15 -0.10 0.11 0.15 0.03 -0.16 -0.30 0.02 13 6 -0.13 -0.03 0.00 -0.11 0.01 0.00 -0.04 0.06 0.01 14 1 -0.11 0.03 0.11 -0.03 -0.07 -0.11 -0.01 0.13 0.18 15 1 -0.18 -0.14 0.02 -0.22 0.15 -0.06 -0.09 -0.11 0.04 16 1 0.19 0.20 -0.18 0.02 0.03 0.05 -0.13 -0.23 0.04 17 16 0.01 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.02 0.02 18 8 -0.01 0.04 0.00 0.01 0.02 -0.01 0.02 -0.01 0.00 19 8 -0.16 0.06 -0.06 -0.11 0.02 -0.05 -0.05 0.10 -0.07 13 14 15 A A A Frequencies -- 580.6406 654.9574 670.3306 Red. masses -- 4.4184 3.6751 6.2504 Frc consts -- 0.8777 0.9289 1.6548 IR Inten -- 17.8885 28.5505 63.1382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.15 -0.06 0.05 -0.01 -0.07 -0.05 -0.06 0.06 2 6 -0.17 0.05 0.05 0.06 -0.02 0.22 -0.09 0.04 -0.22 3 6 0.02 0.01 -0.16 -0.07 0.00 -0.16 0.00 0.03 0.16 4 6 0.13 0.05 0.07 -0.04 0.04 0.08 0.01 0.09 -0.06 5 6 0.18 -0.09 -0.10 -0.06 0.05 -0.05 0.08 -0.04 0.03 6 6 -0.04 -0.08 0.08 0.10 0.02 0.05 -0.03 -0.05 -0.05 7 1 -0.08 -0.15 -0.15 -0.03 -0.01 -0.42 0.04 -0.06 0.41 8 1 0.12 0.05 0.37 0.01 0.03 0.28 -0.07 0.09 -0.23 9 1 0.18 -0.06 -0.22 -0.13 -0.03 -0.19 0.07 -0.07 0.18 10 1 -0.09 0.12 0.29 0.13 -0.04 0.10 -0.07 0.05 -0.06 11 6 0.03 0.02 -0.04 -0.05 0.03 -0.10 0.02 -0.01 0.05 12 1 0.15 0.16 0.04 0.03 0.36 0.11 -0.22 -0.18 -0.07 13 6 -0.04 0.24 0.09 -0.07 -0.14 0.02 -0.08 -0.03 0.01 14 1 -0.04 0.12 -0.12 -0.07 -0.28 -0.25 -0.46 -0.02 -0.13 15 1 -0.08 0.46 0.01 -0.16 0.13 -0.07 0.09 -0.05 0.05 16 1 -0.05 -0.06 0.08 -0.15 -0.22 0.21 0.07 0.15 -0.12 17 16 -0.06 0.01 0.01 0.07 0.07 -0.04 0.08 0.17 -0.12 18 8 -0.01 -0.02 -0.02 0.04 0.01 0.03 0.00 0.01 0.04 19 8 0.14 -0.07 0.02 -0.11 -0.12 0.06 -0.03 -0.33 0.21 16 17 18 A A A Frequencies -- 741.4938 793.1790 832.0252 Red. masses -- 5.8798 1.2457 5.2192 Frc consts -- 1.9047 0.4617 2.1288 IR Inten -- 34.7555 39.2418 8.5467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.19 0.03 0.00 0.01 0.05 -0.06 0.14 0.00 2 6 -0.08 -0.10 -0.05 0.00 0.01 -0.04 0.06 -0.02 0.07 3 6 -0.05 -0.02 0.08 0.00 0.00 0.00 -0.09 0.09 0.00 4 6 -0.02 0.06 0.00 0.01 0.02 0.05 0.04 0.29 -0.03 5 6 0.02 0.06 0.01 0.03 -0.02 0.05 0.20 -0.17 -0.06 6 6 0.06 0.03 -0.01 -0.02 -0.01 0.06 -0.27 -0.11 0.02 7 1 -0.22 -0.16 0.07 -0.03 0.01 -0.34 0.04 0.12 -0.04 8 1 0.01 0.06 -0.18 -0.06 0.02 -0.42 -0.14 0.30 0.23 9 1 -0.04 0.00 -0.05 -0.05 -0.01 -0.53 0.21 -0.16 0.20 10 1 -0.02 0.18 -0.07 -0.10 0.01 -0.53 -0.27 0.02 0.22 11 6 -0.19 0.47 -0.06 -0.01 -0.03 -0.06 -0.07 0.00 0.00 12 1 -0.28 0.44 -0.01 0.02 0.17 0.06 -0.06 0.01 0.01 13 6 0.03 -0.04 -0.02 0.01 0.01 -0.03 0.12 -0.24 -0.07 14 1 0.11 -0.03 0.03 -0.05 0.07 0.08 0.25 -0.23 -0.04 15 1 0.10 -0.07 0.01 0.06 -0.12 0.02 0.17 -0.23 -0.04 16 1 -0.12 0.37 -0.05 -0.02 -0.16 0.11 -0.02 -0.04 0.02 17 16 0.11 -0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 0.00 18 8 0.01 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.01 19 8 0.05 0.00 0.01 0.01 -0.01 0.01 0.01 0.06 0.00 19 20 21 A A A Frequencies -- 857.1975 880.9297 901.9575 Red. masses -- 1.7104 3.0430 1.5029 Frc consts -- 0.7405 1.3913 0.7204 IR Inten -- 91.3168 16.5004 25.9188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.05 -0.08 -0.16 -0.03 -0.01 -0.04 0.10 2 6 -0.02 -0.02 0.01 -0.07 -0.06 0.00 -0.02 0.00 -0.01 3 6 -0.01 0.02 -0.11 0.02 0.10 0.03 0.02 0.01 0.07 4 6 -0.02 0.03 -0.02 -0.05 0.10 0.05 -0.03 0.00 -0.09 5 6 -0.02 0.01 0.02 -0.11 0.04 0.03 -0.03 0.02 -0.06 6 6 0.01 0.01 0.06 0.01 0.02 -0.03 0.01 0.00 0.03 7 1 -0.10 -0.04 -0.34 -0.16 -0.13 0.31 -0.11 -0.04 -0.52 8 1 0.00 0.03 0.24 -0.20 0.11 -0.26 0.05 0.00 0.50 9 1 -0.06 -0.01 -0.15 -0.20 -0.06 -0.06 0.02 0.00 0.45 10 1 -0.06 0.03 -0.38 0.00 0.07 0.19 -0.03 0.03 -0.18 11 6 0.07 0.04 0.17 0.25 -0.01 -0.08 0.04 -0.01 -0.07 12 1 0.21 -0.50 -0.16 0.39 0.19 0.04 -0.04 0.21 0.06 13 6 0.02 -0.04 0.00 0.06 -0.13 0.00 0.02 0.02 -0.06 14 1 0.06 -0.06 -0.03 0.23 -0.21 -0.11 -0.07 0.13 0.14 15 1 0.02 -0.01 -0.01 0.10 0.01 -0.02 0.07 -0.20 0.02 16 1 -0.02 0.42 -0.27 0.39 -0.10 0.02 0.15 -0.14 0.07 17 16 0.01 0.00 -0.03 -0.05 0.02 0.01 -0.02 0.01 0.01 18 8 -0.03 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 0.01 19 8 0.00 0.01 0.01 0.04 0.03 -0.01 0.01 -0.01 0.01 22 23 24 A A A Frequencies -- 946.0965 970.8006 984.7475 Red. masses -- 1.6081 1.7234 1.6967 Frc consts -- 0.8481 0.9570 0.9694 IR Inten -- 2.4704 8.8747 0.3845 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.06 -0.04 -0.03 -0.10 -0.02 -0.01 -0.10 2 6 -0.01 -0.01 -0.07 0.02 0.01 0.11 0.01 0.00 0.04 3 6 0.00 0.01 0.06 0.00 -0.01 0.00 0.00 0.00 -0.02 4 6 -0.01 0.01 -0.10 -0.02 0.00 -0.09 0.01 0.00 0.08 5 6 0.00 -0.01 0.03 0.01 0.01 0.09 -0.02 0.00 -0.14 6 6 0.01 0.00 0.09 0.00 -0.01 0.02 0.02 0.00 0.15 7 1 0.06 0.02 0.28 0.03 -0.02 0.48 0.04 0.00 0.38 8 1 0.04 0.00 0.46 0.07 -0.01 0.40 -0.03 0.00 -0.30 9 1 -0.02 -0.01 -0.17 -0.06 0.02 -0.42 0.08 0.00 0.57 10 1 -0.04 -0.04 -0.50 -0.04 0.05 -0.07 -0.08 0.02 -0.57 11 6 -0.01 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.01 12 1 -0.15 0.11 0.03 -0.01 0.02 0.00 0.06 -0.03 -0.01 13 6 -0.04 -0.05 0.11 0.05 0.05 -0.13 0.01 0.01 -0.03 14 1 0.14 -0.26 -0.27 -0.12 0.27 0.29 -0.03 0.07 0.08 15 1 -0.05 0.39 -0.03 0.02 -0.42 0.02 0.00 -0.11 0.00 16 1 0.11 -0.08 0.03 0.03 -0.01 0.00 -0.05 0.02 0.00 17 16 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.01 0.02 -0.03 -0.01 -0.02 0.03 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 1063.3068 1073.0126 1104.5791 Red. masses -- 5.8767 3.8518 1.2538 Frc consts -- 3.9147 2.6129 0.9013 IR Inten -- 227.7193 44.9848 19.4820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 -0.18 0.01 0.02 0.01 0.01 0.00 2 6 0.04 0.03 -0.02 0.12 0.15 -0.02 -0.01 -0.01 -0.01 3 6 0.05 -0.06 0.08 0.11 -0.18 -0.01 0.00 0.01 0.08 4 6 -0.06 0.04 -0.02 -0.17 0.06 0.02 0.01 0.00 -0.02 5 6 0.01 0.06 0.01 0.06 0.18 0.00 0.00 -0.02 0.00 6 6 0.00 -0.06 0.00 0.02 -0.19 0.00 0.01 0.02 0.00 7 1 0.10 -0.03 0.02 0.44 -0.08 -0.04 -0.05 0.02 0.02 8 1 0.09 0.02 0.10 0.41 -0.02 -0.06 -0.06 0.01 0.09 9 1 -0.11 -0.10 0.01 -0.30 -0.28 0.03 0.02 0.00 0.01 10 1 -0.06 0.10 0.01 -0.15 0.26 0.02 0.03 -0.03 -0.01 11 6 0.02 -0.01 -0.05 0.03 0.00 0.00 -0.02 0.00 -0.03 12 1 0.54 0.08 0.05 -0.05 -0.03 -0.01 0.75 -0.03 0.00 13 6 0.07 0.01 0.04 -0.05 -0.06 0.01 -0.03 0.00 -0.01 14 1 -0.08 -0.01 -0.04 -0.17 -0.09 -0.16 -0.01 0.00 -0.01 15 1 0.15 0.03 0.04 0.04 0.12 -0.02 -0.02 0.01 -0.01 16 1 -0.55 -0.04 0.11 -0.18 0.04 -0.01 -0.62 0.04 0.07 17 16 0.13 0.08 0.15 -0.04 -0.02 -0.03 -0.02 -0.01 -0.03 18 8 -0.27 -0.15 -0.31 0.06 0.03 0.07 0.04 0.02 0.05 19 8 -0.05 -0.01 -0.03 0.05 0.05 0.00 0.02 0.01 0.01 28 29 30 A A A Frequencies -- 1131.8179 1150.9495 1155.6144 Red. masses -- 3.6979 1.3675 1.2994 Frc consts -- 2.7910 1.0673 1.0224 IR Inten -- 20.3458 8.7360 8.8019 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 0.05 0.00 0.03 -0.07 -0.01 2 6 0.04 -0.08 -0.05 0.03 -0.04 0.02 0.00 0.02 0.02 3 6 -0.03 -0.08 0.02 0.00 -0.03 0.00 -0.03 0.03 0.01 4 6 0.00 0.10 0.00 -0.02 0.00 0.00 0.04 0.01 -0.01 5 6 -0.03 0.04 0.00 0.03 -0.05 0.00 -0.05 0.05 0.01 6 6 -0.07 -0.05 0.01 0.04 0.02 0.00 -0.07 -0.03 0.01 7 1 0.14 -0.01 -0.05 -0.40 0.11 0.06 0.35 -0.12 -0.03 8 1 0.34 0.04 -0.04 -0.19 0.02 0.03 0.25 -0.02 -0.02 9 1 -0.10 -0.05 0.01 -0.19 -0.33 0.02 0.28 0.46 -0.03 10 1 0.00 -0.23 -0.01 -0.01 0.13 0.00 0.01 -0.20 0.00 11 6 0.07 0.04 -0.02 0.03 0.00 0.00 -0.02 0.01 0.00 12 1 0.12 0.07 0.01 -0.02 0.04 0.02 0.07 -0.05 -0.03 13 6 0.24 0.17 0.12 0.04 0.05 0.06 0.03 -0.01 0.04 14 1 0.57 0.08 0.23 -0.46 0.02 -0.16 -0.35 -0.04 -0.17 15 1 -0.39 0.10 -0.03 0.57 0.00 0.15 0.51 -0.04 0.13 16 1 -0.06 0.07 -0.04 0.00 0.05 -0.04 0.01 -0.04 0.04 17 16 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.01 18 8 0.04 0.03 0.04 0.02 0.01 0.02 0.01 0.01 0.01 19 8 -0.21 -0.12 -0.07 -0.05 -0.01 -0.06 -0.02 0.00 -0.04 31 32 33 A A A Frequencies -- 1160.6413 1204.1040 1231.6425 Red. masses -- 1.4719 1.1056 1.1676 Frc consts -- 1.1682 0.9444 1.0435 IR Inten -- 15.9665 58.4898 35.8124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.05 0.01 -0.01 2 6 0.03 0.07 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 3 6 0.01 0.06 0.00 0.02 -0.01 -0.01 -0.07 0.01 0.01 4 6 -0.05 -0.09 0.01 0.00 0.01 0.00 0.02 -0.02 0.00 5 6 0.04 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 6 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.18 -0.07 -0.03 0.07 -0.02 -0.01 0.24 -0.02 -0.03 8 1 -0.44 -0.02 0.06 -0.22 0.04 0.02 0.43 -0.08 -0.06 9 1 0.22 0.23 -0.03 0.09 0.13 -0.01 -0.16 -0.22 0.02 10 1 -0.25 0.72 0.03 0.04 -0.10 -0.01 -0.18 0.43 0.02 11 6 -0.03 -0.02 0.00 0.03 -0.08 0.02 -0.05 -0.02 0.01 12 1 -0.02 -0.06 -0.02 -0.18 0.53 0.31 0.35 0.23 0.15 13 6 0.09 -0.01 0.04 0.00 0.00 0.00 -0.03 0.01 0.00 14 1 0.14 -0.06 -0.02 -0.01 0.01 0.02 -0.03 0.01 0.00 15 1 -0.03 0.00 0.00 0.02 0.02 0.00 0.02 0.00 0.01 16 1 -0.08 -0.05 0.05 -0.27 0.45 -0.45 0.38 0.16 -0.27 17 16 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1247.5940 1257.2131 1278.7895 Red. masses -- 1.2988 1.1124 1.5913 Frc consts -- 1.1911 1.0359 1.5332 IR Inten -- 11.2570 15.2258 62.3961 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.08 0.03 0.01 2 6 -0.09 0.01 0.02 -0.02 0.00 0.00 -0.07 0.08 0.02 3 6 0.05 0.04 -0.01 0.00 0.00 0.00 0.05 0.01 -0.01 4 6 0.08 -0.01 -0.01 0.02 0.00 0.00 -0.02 -0.05 0.00 5 6 -0.05 -0.01 0.01 -0.01 0.00 0.00 0.06 0.03 -0.01 6 6 -0.02 0.06 0.00 -0.01 0.01 0.00 0.06 0.00 -0.01 7 1 0.45 -0.07 -0.05 0.10 -0.02 -0.01 0.05 0.01 0.00 8 1 0.05 0.00 0.00 0.00 0.00 0.00 -0.12 -0.03 0.02 9 1 -0.36 -0.41 0.05 -0.05 -0.06 0.01 -0.02 -0.07 0.00 10 1 -0.03 0.09 0.01 -0.02 0.05 0.00 0.20 -0.37 -0.02 11 6 0.02 -0.01 0.00 0.01 0.01 0.00 -0.12 -0.03 0.01 12 1 -0.32 -0.07 -0.05 -0.06 -0.03 -0.02 0.31 0.04 0.05 13 6 0.00 0.00 0.00 0.02 -0.08 -0.03 0.01 -0.02 -0.01 14 1 0.24 -0.09 -0.06 -0.19 0.32 0.57 0.50 -0.03 0.17 15 1 0.25 -0.18 0.09 0.14 0.67 -0.15 0.47 0.04 0.07 16 1 -0.40 -0.03 0.12 -0.07 -0.02 0.04 0.37 0.01 -0.11 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.04 -0.01 37 38 39 A A A Frequencies -- 1281.5609 1302.8247 1351.8857 Red. masses -- 1.7686 1.3548 4.1602 Frc consts -- 1.7114 1.3549 4.4796 IR Inten -- 17.5729 28.8755 4.5061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.04 0.00 0.01 0.09 -0.15 -0.01 2 6 -0.03 0.14 0.00 -0.05 0.00 0.00 0.19 -0.05 -0.02 3 6 0.05 0.12 -0.01 0.03 -0.01 0.00 0.24 0.04 -0.04 4 6 0.02 -0.05 0.00 0.05 -0.01 -0.01 0.15 0.09 -0.02 5 6 -0.02 -0.02 0.00 0.01 0.03 0.00 -0.13 0.13 0.02 6 6 0.00 -0.01 0.00 -0.01 0.04 0.00 -0.17 -0.06 0.02 7 1 -0.60 0.05 0.07 0.33 -0.06 -0.05 -0.45 -0.07 0.06 8 1 0.63 -0.13 -0.08 -0.34 0.04 0.04 -0.42 0.18 0.05 9 1 -0.07 -0.09 0.01 -0.18 -0.21 0.02 -0.34 -0.15 0.04 10 1 0.01 -0.05 0.00 0.10 -0.22 -0.01 -0.23 0.12 0.03 11 6 -0.06 -0.05 0.01 -0.07 0.00 0.01 -0.20 -0.06 0.03 12 1 -0.13 0.06 0.05 0.16 0.00 0.01 0.13 -0.04 0.02 13 6 0.12 -0.07 0.01 0.12 -0.03 0.02 -0.10 0.06 0.01 14 1 -0.12 -0.04 -0.07 -0.54 0.01 -0.18 0.13 0.03 0.08 15 1 -0.19 0.00 -0.05 -0.45 -0.04 -0.08 0.08 0.10 0.01 16 1 -0.21 0.05 -0.04 0.21 -0.02 -0.04 0.17 -0.04 -0.04 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 -0.02 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1479.4017 1536.3340 1644.2210 Red. masses -- 4.7505 5.0060 10.4912 Frc consts -- 6.1257 6.9616 16.7108 IR Inten -- 23.2360 36.7847 2.1482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.17 0.01 0.20 0.04 -0.03 -0.40 0.20 0.05 2 6 0.27 0.03 -0.03 -0.17 0.19 0.02 0.15 -0.26 -0.02 3 6 -0.24 0.12 0.03 -0.24 -0.15 0.03 -0.16 0.40 0.02 4 6 -0.01 -0.19 0.00 0.20 -0.09 -0.03 0.33 -0.12 -0.04 5 6 0.22 0.12 -0.03 0.01 0.23 0.00 -0.14 0.12 0.02 6 6 -0.17 0.16 0.02 -0.05 -0.23 0.00 0.27 -0.38 -0.03 7 1 0.05 -0.16 -0.01 -0.45 0.12 0.06 0.20 0.05 -0.02 8 1 -0.09 -0.13 0.01 -0.49 0.02 0.07 -0.05 -0.01 0.01 9 1 -0.26 -0.46 0.03 -0.21 -0.11 0.03 -0.05 0.10 0.01 10 1 0.12 -0.53 -0.02 -0.17 0.18 0.02 0.01 0.16 0.00 11 6 0.08 0.00 -0.01 0.08 0.05 -0.01 -0.01 -0.03 0.00 12 1 -0.06 0.03 0.01 0.08 0.03 0.01 -0.11 0.01 0.01 13 6 -0.07 0.02 0.01 0.04 -0.06 -0.01 -0.01 0.03 0.01 14 1 0.09 -0.01 0.04 0.11 -0.05 -0.03 -0.09 0.03 0.04 15 1 0.02 0.07 -0.02 0.07 -0.07 0.03 -0.06 0.05 -0.04 16 1 -0.11 0.02 0.00 0.09 0.02 -0.03 -0.16 0.01 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1650.7458 2647.4079 2650.6869 Red. masses -- 10.5007 1.0842 1.0845 Frc consts -- 16.8590 4.4772 4.4893 IR Inten -- 23.2055 37.4047 120.5400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.40 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.17 -0.31 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.35 0.11 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.33 -0.34 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.10 0.19 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.15 0.11 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.06 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.04 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.08 12 1 0.10 0.02 0.03 0.00 0.03 -0.05 -0.03 -0.32 0.54 13 6 -0.01 -0.03 0.00 0.02 0.03 -0.08 0.00 0.00 -0.01 14 1 0.20 -0.05 -0.02 -0.11 -0.54 0.26 -0.01 -0.05 0.02 15 1 0.06 0.01 0.00 -0.14 0.20 0.74 -0.01 0.02 0.07 16 1 0.11 0.01 -0.06 -0.01 -0.05 -0.05 0.12 0.57 0.50 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2712.4326 2726.0465 2747.0763 Red. masses -- 1.0451 1.0490 1.0697 Frc consts -- 4.5303 4.5932 4.7560 IR Inten -- 56.0756 89.6606 23.1399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 7 1 -0.01 -0.05 0.00 0.00 -0.01 0.00 0.09 0.58 -0.01 8 1 0.00 0.00 0.00 0.02 0.10 0.00 0.05 0.38 0.00 9 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.40 -0.32 -0.05 10 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.18 0.06 11 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 12 1 0.00 0.02 -0.05 -0.03 -0.35 0.68 0.00 0.01 -0.03 13 6 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.16 0.67 -0.37 0.01 0.04 -0.02 0.00 0.03 -0.01 15 1 -0.11 0.12 0.59 -0.01 0.01 0.04 0.00 0.00 0.02 16 1 0.01 0.03 0.03 -0.09 -0.44 -0.43 0.00 0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2751.5288 2757.1819 2766.6524 Red. masses -- 1.0701 1.0716 1.0792 Frc consts -- 4.7736 4.7999 4.8670 IR Inten -- 52.2651 204.1824 141.6410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.03 0.00 -0.01 -0.05 0.00 0.00 0.04 0.00 5 6 0.04 -0.02 -0.01 0.01 -0.02 0.00 -0.03 0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 7 1 0.10 0.67 -0.02 0.04 0.27 -0.01 0.05 0.34 -0.01 8 1 -0.05 -0.39 0.00 0.10 0.70 -0.01 -0.06 -0.43 0.00 9 1 -0.47 0.38 0.06 -0.22 0.18 0.03 0.41 -0.33 -0.06 10 1 -0.13 -0.05 0.02 0.54 0.21 -0.07 0.58 0.23 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 -0.02 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 16 1 -0.01 -0.02 -0.02 0.01 0.03 0.03 -0.01 -0.03 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 770.796502647.873953266.48923 X 0.99999 0.00004 -0.00542 Y -0.00003 1.00000 0.00185 Z 0.00542 -0.00185 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11237 0.03271 0.02652 Rotational constants (GHZ): 2.34140 0.68158 0.55250 1 imaginary frequencies ignored. Zero-point vibrational energy 355384.7 (Joules/Mol) 84.93898 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 147.95 215.02 321.90 338.82 405.08 (Kelvin) 453.50 528.33 575.36 628.49 659.88 813.29 835.41 942.34 964.45 1066.84 1141.21 1197.10 1233.31 1267.46 1297.71 1361.22 1396.76 1416.83 1529.86 1543.82 1589.24 1628.43 1655.96 1662.67 1669.90 1732.43 1772.06 1795.01 1808.85 1839.89 1843.88 1874.47 1945.06 2128.53 2210.44 2365.66 2375.05 3809.02 3813.74 3902.58 3922.17 3952.43 3958.83 3966.96 3980.59 Zero-point correction= 0.135359 (Hartree/Particle) Thermal correction to Energy= 0.144063 Thermal correction to Enthalpy= 0.145007 Thermal correction to Gibbs Free Energy= 0.101418 Sum of electronic and zero-point Energies= 0.065892 Sum of electronic and thermal Energies= 0.074596 Sum of electronic and thermal Enthalpies= 0.075540 Sum of electronic and thermal Free Energies= 0.031951 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.401 34.740 91.740 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.279 Vibrational 88.623 28.778 20.196 Vibration 1 0.605 1.947 3.400 Vibration 2 0.618 1.903 2.679 Vibration 3 0.649 1.805 1.929 Vibration 4 0.655 1.786 1.837 Vibration 5 0.681 1.708 1.524 Vibration 6 0.703 1.645 1.335 Vibration 7 0.740 1.540 1.091 Vibration 8 0.766 1.470 0.963 Vibration 9 0.797 1.390 0.837 Vibration 10 0.817 1.342 0.770 Vibration 11 0.921 1.106 0.513 Vibration 12 0.937 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.224348D-46 -46.649078 -107.413472 Total V=0 0.408836D+16 15.611549 35.946921 Vib (Bot) 0.283532D-60 -60.547398 -139.415535 Vib (Bot) 1 0.199473D+01 0.299885 0.690511 Vib (Bot) 2 0.135700D+01 0.132578 0.305273 Vib (Bot) 3 0.882730D+00 -0.054172 -0.124736 Vib (Bot) 4 0.834349D+00 -0.078652 -0.181103 Vib (Bot) 5 0.682323D+00 -0.166010 -0.382252 Vib (Bot) 6 0.598101D+00 -0.223225 -0.513996 Vib (Bot) 7 0.496735D+00 -0.303876 -0.699699 Vib (Bot) 8 0.445736D+00 -0.350922 -0.808028 Vib (Bot) 9 0.396744D+00 -0.401489 -0.924464 Vib (Bot) 10 0.371273D+00 -0.430307 -0.990819 Vib (Bot) 11 0.273544D+00 -0.562974 -1.296295 Vib (Bot) 12 0.262270D+00 -0.581252 -1.338382 Vib (V=0) 0.516690D+02 1.713230 3.944857 Vib (V=0) 1 0.255644D+01 0.407636 0.938617 Vib (V=0) 2 0.194618D+01 0.289183 0.665868 Vib (V=0) 3 0.151450D+01 0.180269 0.415086 Vib (V=0) 4 0.147270D+01 0.168113 0.387095 Vib (V=0) 5 0.134591D+01 0.129016 0.297071 Vib (V=0) 6 0.127957D+01 0.107063 0.246522 Vib (V=0) 7 0.120480D+01 0.080916 0.186315 Vib (V=0) 8 0.116984D+01 0.068125 0.156864 Vib (V=0) 9 0.113828D+01 0.056250 0.129521 Vib (V=0) 10 0.112277D+01 0.050291 0.115799 Vib (V=0) 11 0.106994D+01 0.029357 0.067598 Vib (V=0) 12 0.106461D+01 0.027191 0.062609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.924284D+06 5.965806 13.736775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002181 0.000000634 0.000003193 2 6 0.000002333 0.000006326 -0.000003303 3 6 -0.000001722 -0.000006158 -0.000002372 4 6 -0.000002573 -0.000000446 0.000001270 5 6 0.000001512 -0.000000708 -0.000000250 6 6 0.000000591 0.000000831 -0.000000152 7 1 -0.000000446 -0.000000096 -0.000000662 8 1 0.000000152 -0.000000440 -0.000000174 9 1 -0.000000022 -0.000000015 0.000000214 10 1 0.000000322 -0.000000090 -0.000000109 11 6 0.000005734 0.000001147 0.000004271 12 1 0.000002114 -0.000000608 -0.000001239 13 6 0.000005443 0.000000728 0.000014410 14 1 0.000001913 0.000001453 -0.000001403 15 1 0.000000915 -0.000000756 -0.000000700 16 1 -0.000000168 -0.000001748 -0.000000715 17 16 0.000001594 -0.000001012 -0.000000199 18 8 -0.000004470 -0.000000626 0.000000443 19 8 -0.000011042 0.000001585 -0.000012522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014410 RMS 0.000003620 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012567 RMS 0.000002195 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 --- -0.00116 0.00405 0.00554 0.01150 0.01229 Eigenvalues --- 0.01739 0.01830 0.02292 0.02668 0.02778 Eigenvalues --- 0.02992 0.03180 0.03614 0.04327 0.04448 Eigenvalues --- 0.05607 0.07894 0.08173 0.08850 0.09117 Eigenvalues --- 0.09214 0.10920 0.11148 0.11192 0.11220 Eigenvalues --- 0.13483 0.14138 0.15142 0.15524 0.15767 Eigenvalues --- 0.16707 0.19866 0.20827 0.24381 0.24984 Eigenvalues --- 0.25102 0.25555 0.26325 0.26481 0.27433 Eigenvalues --- 0.28021 0.28125 0.35735 0.38273 0.41112 Eigenvalues --- 0.48668 0.49732 0.52474 0.53028 0.54015 Eigenvalues --- 0.68853 Eigenvectors required to have negative eigenvalues: D38 D42 D40 D37 D41 1 0.31035 0.30306 0.30057 0.28484 0.27755 D39 D25 D28 D23 D24 1 0.27506 -0.24707 -0.23391 -0.23359 -0.22878 Angle between quadratic step and forces= 89.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029198 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65544 0.00000 0.00000 0.00001 0.00001 2.65546 R2 2.63332 0.00000 0.00000 -0.00001 -0.00001 2.63331 R3 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R4 2.65170 0.00001 0.00000 0.00001 0.00001 2.65171 R5 2.84196 0.00000 0.00000 0.00000 0.00000 2.84197 R6 2.66495 0.00000 0.00000 0.00001 0.00001 2.66496 R7 2.81127 0.00000 0.00000 0.00001 0.00001 2.81128 R8 2.63227 0.00000 0.00000 -0.00001 -0.00001 2.63226 R9 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R10 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R11 2.05829 0.00000 0.00000 0.00000 0.00000 2.05829 R12 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 R13 2.09536 0.00000 0.00000 0.00001 0.00001 2.09537 R14 2.10588 0.00000 0.00000 0.00001 0.00001 2.10589 R15 3.45602 0.00000 0.00000 -0.00004 -0.00004 3.45598 R16 2.10429 0.00000 0.00000 0.00000 0.00000 2.10429 R17 2.09468 0.00000 0.00000 0.00002 0.00002 2.09470 R18 2.68692 -0.00001 0.00000 -0.00005 -0.00005 2.68687 R19 2.76495 0.00000 0.00000 0.00000 0.00000 2.76496 R20 3.24292 0.00000 0.00000 -0.00001 -0.00001 3.24291 A1 2.10602 0.00000 0.00000 0.00001 0.00001 2.10603 A2 2.08952 0.00000 0.00000 0.00000 0.00000 2.08952 A3 2.08763 0.00000 0.00000 -0.00001 -0.00001 2.08762 A4 2.09197 0.00000 0.00000 -0.00001 -0.00001 2.09196 A5 2.06416 0.00000 0.00000 -0.00005 -0.00005 2.06411 A6 2.12706 0.00000 0.00000 0.00006 0.00006 2.12711 A7 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 A8 2.15534 0.00000 0.00000 0.00004 0.00004 2.15538 A9 2.05047 0.00000 0.00000 -0.00003 -0.00003 2.05044 A10 2.10781 0.00000 0.00000 0.00001 0.00001 2.10782 A11 2.08793 0.00000 0.00000 -0.00001 -0.00001 2.08792 A12 2.08744 0.00000 0.00000 0.00000 0.00000 2.08744 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09504 0.00000 0.00000 0.00000 0.00000 2.09505 A15 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A16 2.08882 0.00000 0.00000 0.00000 0.00000 2.08882 A17 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A18 2.09619 0.00000 0.00000 0.00000 0.00000 2.09619 A19 1.91891 0.00000 0.00000 0.00003 0.00003 1.91894 A20 1.91370 0.00000 0.00000 -0.00002 -0.00002 1.91367 A21 2.04227 0.00000 0.00000 -0.00001 -0.00001 2.04226 A22 1.83516 0.00000 0.00000 -0.00003 -0.00003 1.83513 A23 1.86222 0.00000 0.00000 -0.00001 -0.00001 1.86220 A24 1.87986 0.00000 0.00000 0.00004 0.00004 1.87990 A25 1.95528 0.00000 0.00000 0.00002 0.00002 1.95530 A26 1.94307 0.00000 0.00000 -0.00005 -0.00005 1.94303 A27 1.96734 0.00000 0.00000 0.00007 0.00007 1.96741 A28 1.89430 0.00000 0.00000 -0.00001 -0.00001 1.89429 A29 1.77551 0.00000 0.00000 0.00000 0.00000 1.77551 A30 1.92070 0.00000 0.00000 -0.00003 -0.00003 1.92066 A31 1.85491 -0.00001 0.00000 -0.00005 -0.00005 1.85486 A32 1.77874 0.00000 0.00000 -0.00002 -0.00002 1.77872 A33 1.82932 0.00000 0.00000 -0.00004 -0.00004 1.82928 A34 2.00111 0.00001 0.00000 0.00007 0.00007 2.00119 D1 -0.00062 0.00000 0.00000 -0.00002 -0.00002 -0.00065 D2 -3.14001 0.00000 0.00000 -0.00005 -0.00005 -3.14006 D3 3.13592 0.00000 0.00000 0.00000 0.00000 3.13592 D4 -0.00347 0.00000 0.00000 -0.00002 -0.00002 -0.00350 D5 0.00859 0.00000 0.00000 -0.00001 -0.00001 0.00859 D6 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D7 -3.12795 0.00000 0.00000 -0.00003 -0.00003 -3.12798 D8 0.00639 0.00000 0.00000 -0.00002 -0.00002 0.00636 D9 -0.00882 0.00000 0.00000 0.00004 0.00004 -0.00878 D10 3.11713 0.00000 0.00000 0.00014 0.00014 3.11726 D11 3.13049 0.00000 0.00000 0.00006 0.00006 3.13055 D12 -0.02675 0.00000 0.00000 0.00016 0.00016 -0.02659 D13 0.51749 0.00000 0.00000 0.00028 0.00028 0.51777 D14 -1.60737 0.00000 0.00000 0.00031 0.00031 -1.60706 D15 2.50764 0.00000 0.00000 0.00034 0.00034 2.50798 D16 -2.62185 0.00000 0.00000 0.00025 0.00025 -2.62160 D17 1.53647 0.00000 0.00000 0.00029 0.00029 1.53676 D18 -0.63170 0.00000 0.00000 0.00031 0.00031 -0.63139 D19 0.01048 0.00000 0.00000 -0.00003 -0.00003 0.01046 D20 -3.12898 0.00000 0.00000 -0.00002 -0.00002 -3.12900 D21 -3.11640 0.00000 0.00000 -0.00012 -0.00012 -3.11653 D22 0.02732 0.00000 0.00000 -0.00012 -0.00012 0.02721 D23 -1.96082 0.00000 0.00000 -0.00062 -0.00062 -1.96144 D24 2.31294 0.00000 0.00000 -0.00059 -0.00059 2.31235 D25 0.16632 0.00000 0.00000 -0.00061 -0.00061 0.16571 D26 1.16535 0.00000 0.00000 -0.00052 -0.00052 1.16484 D27 -0.84407 0.00000 0.00000 -0.00049 -0.00049 -0.84456 D28 -2.99069 0.00000 0.00000 -0.00051 -0.00051 -2.99121 D29 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D30 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D31 3.13686 0.00000 0.00000 -0.00001 -0.00001 3.13685 D32 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D33 -0.00696 0.00000 0.00000 0.00002 0.00002 -0.00695 D34 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14130 D35 3.13223 0.00000 0.00000 0.00001 0.00001 3.13223 D36 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00212 D37 2.14957 0.00000 0.00000 0.00048 0.00048 2.15005 D38 0.23843 0.00000 0.00000 0.00054 0.00054 0.23897 D39 -1.97725 0.00000 0.00000 0.00050 0.00050 -1.97674 D40 2.39480 0.00000 0.00000 0.00057 0.00057 2.39537 D41 -0.01434 0.00000 0.00000 0.00048 0.00048 -0.01386 D42 -1.92548 0.00000 0.00000 0.00055 0.00055 -1.92493 D43 1.11114 0.00000 0.00000 -0.00026 -0.00026 1.11088 D44 -3.07506 0.00000 0.00000 -0.00020 -0.00020 -3.07526 D45 -1.06930 0.00000 0.00000 -0.00022 -0.00022 -1.06952 D46 -0.87099 0.00000 0.00000 -0.00017 -0.00017 -0.87116 D47 -2.80162 0.00000 0.00000 -0.00009 -0.00009 -2.80171 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-2.661014D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3935 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4032 -DE/DX = 0.0 ! ! R5 R(2,13) 1.5039 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4102 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4877 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4005 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0892 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1088 -DE/DX = 0.0 ! ! R14 R(11,16) 1.1144 -DE/DX = 0.0 ! ! R15 R(11,17) 1.8288 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1135 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1085 -DE/DX = 0.0 ! ! R18 R(13,19) 1.4219 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4631 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7161 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6662 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7209 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.6122 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8612 -DE/DX = 0.0 ! ! A5 A(1,2,13) 118.2674 -DE/DX = 0.0 ! ! A6 A(3,2,13) 121.8713 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.019 -DE/DX = 0.0 ! ! A8 A(2,3,11) 123.4921 -DE/DX = 0.0 ! ! A9 A(4,3,11) 117.4832 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7688 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.6296 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.6015 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0005 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0372 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.9622 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6804 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.2153 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.103 -DE/DX = 0.0 ! ! A19 A(3,11,12) 109.9452 -DE/DX = 0.0 ! ! A20 A(3,11,16) 109.6467 -DE/DX = 0.0 ! ! A21 A(3,11,17) 117.0134 -DE/DX = 0.0 ! ! A22 A(12,11,16) 105.1468 -DE/DX = 0.0 ! ! A23 A(12,11,17) 106.6972 -DE/DX = 0.0 ! ! A24 A(16,11,17) 107.708 -DE/DX = 0.0 ! ! A25 A(2,13,14) 112.0295 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.3299 -DE/DX = 0.0 ! ! A27 A(2,13,19) 112.7203 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.5355 -DE/DX = 0.0 ! ! A29 A(14,13,19) 101.7291 -DE/DX = 0.0 ! ! A30 A(15,13,19) 110.0478 -DE/DX = 0.0 ! ! A31 A(11,17,18) 106.2785 -DE/DX = 0.0 ! ! A32 A(11,17,19) 101.9144 -DE/DX = 0.0 ! ! A33 A(18,17,19) 104.8124 -DE/DX = 0.0 ! ! A34 A(13,19,17) 114.6554 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0358 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.9096 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6749 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) -0.1989 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.4924 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.923 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.2186 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.366 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5053 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 178.5982 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.3638 -DE/DX = 0.0 ! ! D12 D(13,2,3,11) -1.5327 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 29.6499 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -92.0956 -DE/DX = 0.0 ! ! D15 D(1,2,13,19) 143.6771 -DE/DX = 0.0 ! ! D16 D(3,2,13,14) -150.2212 -DE/DX = 0.0 ! ! D17 D(3,2,13,15) 88.0333 -DE/DX = 0.0 ! ! D18 D(3,2,13,19) -36.194 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.6005 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.2773 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -178.5568 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 1.5655 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) -112.3465 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) 132.5218 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) 9.5295 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) 66.7698 -DE/DX = 0.0 ! ! D27 D(4,3,11,16) -48.3618 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) -171.3541 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.1492 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9886 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7286 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.1336 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.399 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9841 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.4633 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1218 -DE/DX = 0.0 ! ! D37 D(3,11,17,18) 123.1613 -DE/DX = 0.0 ! ! D38 D(3,11,17,19) 13.6611 -DE/DX = 0.0 ! ! D39 D(12,11,17,18) -113.2879 -DE/DX = 0.0 ! ! D40 D(12,11,17,19) 137.2119 -DE/DX = 0.0 ! ! D41 D(16,11,17,18) -0.8217 -DE/DX = 0.0 ! ! D42 D(16,11,17,19) -110.3218 -DE/DX = 0.0 ! ! D43 D(2,13,19,17) 63.6634 -DE/DX = 0.0 ! ! D44 D(14,13,19,17) -176.1879 -DE/DX = 0.0 ! ! D45 D(15,13,19,17) -61.2664 -DE/DX = 0.0 ! ! D46 D(11,17,19,13) -49.9039 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 16:18:59 2017.