Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 22224. 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 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Exercise 3\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.96886 2.1284 0.95225 C -0.73784 0.83247 0.69154 C -1.43343 0.08066 -0.38638 C -2.36876 0.61594 -1.18416 H 0.80854 0.61393 2.22846 H -0.46338 2.6763 1.73398 C 0.22257 0.0517 1.49998 C -1.04553 -1.34514 -0.52897 H -2.86584 0.0661 -1.97034 C -0.53191 -2.04253 0.53854 C 0.1273 -1.31478 1.5754 H -1.37156 -1.8562 -1.43622 H -0.4857 -3.12682 0.53713 H 0.6488 -1.87272 2.3535 H -1.67198 2.73394 0.39967 H -2.70204 1.64154 -1.1091 S 1.62758 0.03107 -0.44566 O 0.75887 -0.80835 -1.24684 O 2.0512 1.38167 -0.57261 Add virtual bond connecting atoms O18 and C8 Dist= 3.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3419 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0802 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.08 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4869 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4784 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3408 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4845 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0805 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.081 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0909 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3719 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3747 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.0911 calculate D2E/DX2 analytically ! ! R14 R(8,18) 2.0148 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.428 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0903 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4495 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4212 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.3587 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.6515 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 112.9883 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.2699 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.0391 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 115.6773 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.7665 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 115.6587 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5681 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.4141 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.5392 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 113.0466 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 116.226 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 120.7304 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 120.9266 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 120.684 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 116.8491 calculate D2E/DX2 analytically ! ! A18 A(3,8,18) 90.7077 calculate D2E/DX2 analytically ! ! A19 A(10,8,12) 121.3125 calculate D2E/DX2 analytically ! ! A20 A(10,8,18) 94.4297 calculate D2E/DX2 analytically ! ! A21 A(12,8,18) 95.5166 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 118.54 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.4503 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 119.3697 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 119.9844 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.0472 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 118.5673 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.8129 calculate D2E/DX2 analytically ! ! A29 A(8,18,17) 119.6088 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.9092 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 1.4969 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -0.395 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -178.9889 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -1.0828 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 179.8588 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 177.5804 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -1.478 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -7.0337 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 156.5756 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 174.2708 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -22.1199 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) 179.5639 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -0.3086 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) -1.4219 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) 178.7055 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) 25.0649 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,12) -167.0565 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,18) -70.5099 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,10) -154.0259 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,12) 13.8526 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,18) 110.3993 calculate D2E/DX2 analytically ! ! D23 D(2,7,11,10) 23.4244 calculate D2E/DX2 analytically ! ! D24 D(2,7,11,14) -163.9491 calculate D2E/DX2 analytically ! ! D25 D(5,7,11,10) -173.7386 calculate D2E/DX2 analytically ! ! D26 D(5,7,11,14) -1.1121 calculate D2E/DX2 analytically ! ! D27 D(3,8,10,11) -25.4112 calculate D2E/DX2 analytically ! ! D28 D(3,8,10,13) 163.8182 calculate D2E/DX2 analytically ! ! D29 D(12,8,10,11) 167.2561 calculate D2E/DX2 analytically ! ! D30 D(12,8,10,13) -3.5146 calculate D2E/DX2 analytically ! ! D31 D(18,8,10,11) 68.0501 calculate D2E/DX2 analytically ! ! D32 D(18,8,10,13) -102.7206 calculate D2E/DX2 analytically ! ! D33 D(3,8,18,17) 58.1476 calculate D2E/DX2 analytically ! ! D34 D(10,8,18,17) -62.7048 calculate D2E/DX2 analytically ! ! D35 D(12,8,18,17) 175.2107 calculate D2E/DX2 analytically ! ! D36 D(8,10,11,7) 0.7859 calculate D2E/DX2 analytically ! ! D37 D(8,10,11,14) -172.0221 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,7) 171.7529 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,14) -1.0551 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,8) -109.8156 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968861 2.128398 0.952252 2 6 0 -0.737838 0.832471 0.691535 3 6 0 -1.433434 0.080663 -0.386384 4 6 0 -2.368756 0.615935 -1.184162 5 1 0 0.808535 0.613927 2.228455 6 1 0 -0.463377 2.676296 1.733975 7 6 0 0.222574 0.051695 1.499982 8 6 0 -1.045528 -1.345135 -0.528970 9 1 0 -2.865835 0.066098 -1.970336 10 6 0 -0.531911 -2.042532 0.538538 11 6 0 0.127295 -1.314780 1.575397 12 1 0 -1.371564 -1.856199 -1.436221 13 1 0 -0.485698 -3.126816 0.537131 14 1 0 0.648800 -1.872723 2.353499 15 1 0 -1.671975 2.733937 0.399670 16 1 0 -2.702038 1.641538 -1.109102 17 16 0 1.627582 0.031067 -0.445661 18 8 0 0.758871 -0.808347 -1.246840 19 8 0 2.051204 1.381671 -0.572614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341928 0.000000 3 C 2.490179 1.486936 0.000000 4 C 2.968420 2.494999 1.340818 0.000000 5 H 2.661100 2.191154 3.485424 4.662739 0.000000 6 H 1.080184 2.135814 3.489161 4.048590 2.472981 7 C 2.456058 1.478374 2.510294 3.773326 1.090930 8 C 3.776947 2.515208 1.484487 2.454792 3.857313 9 H 4.048841 3.493030 2.135624 1.080499 5.606332 10 C 4.214112 2.886426 2.485192 3.661849 3.421899 11 C 3.666789 2.477974 2.869098 4.192028 2.147204 12 H 4.663045 3.486818 2.203956 2.677568 4.927901 13 H 5.293680 3.970311 3.469727 4.529563 4.304506 14 H 4.537542 3.464529 3.957066 5.273908 2.494911 15 H 1.079997 2.138544 2.777525 2.734952 3.740565 16 H 2.736808 2.784774 2.137290 1.081005 4.951706 17 S 3.618629 2.744208 3.061992 4.105870 2.856827 18 O 4.055309 2.947833 2.517325 3.437231 3.755397 19 O 3.464623 3.111021 3.724246 4.527294 3.159058 6 7 8 9 10 6 H 0.000000 7 C 2.722832 0.000000 8 C 4.650992 2.770535 0.000000 9 H 5.129021 4.645598 2.717100 0.000000 10 C 4.868378 2.424749 1.374678 4.023428 0.000000 11 C 4.037664 1.371867 2.409314 4.841268 1.428024 12 H 5.605217 3.847418 1.091142 2.492659 2.153929 13 H 5.925288 3.395830 2.150434 4.706075 1.085269 14 H 4.723804 2.147916 3.384926 5.899766 2.171865 15 H 1.801222 3.463297 4.230087 3.762924 4.912605 16 H 3.763697 4.229453 3.464216 1.802932 4.582198 17 S 4.014992 2.400000 3.007722 4.745172 3.151487 18 O 4.745723 2.927852 2.014779 3.798236 2.525254 19 O 3.649592 3.067308 4.126394 5.278412 4.430836 11 12 13 14 15 11 C 0.000000 12 H 3.407280 0.000000 13 H 2.176518 2.508654 0.000000 14 H 1.090280 4.294662 2.481739 0.000000 15 H 4.583865 4.952786 5.981185 5.515864 0.000000 16 H 4.894025 3.756505 5.509941 5.963871 2.128558 17 S 2.854267 3.679383 3.924800 3.523880 4.348237 18 O 2.936049 2.381725 3.179120 3.755989 4.600846 19 O 3.947939 4.790090 5.290922 4.595645 4.078728 16 17 18 19 16 H 0.000000 17 S 4.666838 0.000000 18 O 4.242499 1.449539 0.000000 19 O 4.790476 1.421163 2.630757 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968859 2.128399 0.952252 2 6 0 -0.737837 0.832471 0.691535 3 6 0 -1.433434 0.080664 -0.386384 4 6 0 -2.368756 0.615937 -1.184162 5 1 0 0.808535 0.613926 2.228455 6 1 0 -0.463375 2.676296 1.733975 7 6 0 0.222574 0.051695 1.499982 8 6 0 -1.045529 -1.345134 -0.528970 9 1 0 -2.865835 0.066100 -1.970336 10 6 0 -0.531913 -2.042532 0.538538 11 6 0 0.127294 -1.314780 1.575397 12 1 0 -1.371565 -1.856198 -1.436221 13 1 0 -0.485700 -3.126816 0.537131 14 1 0 0.648799 -1.872724 2.353499 15 1 0 -1.671973 2.733938 0.399670 16 1 0 -2.702037 1.641540 -1.109102 17 16 0 1.627582 0.031066 -0.445661 18 8 0 0.758870 -0.808348 -1.246840 19 8 0 2.051205 1.381669 -0.572614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2940085 1.0820989 0.9250495 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.830879084902 4.022090427333 1.799495682760 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 -1.394310707947 1.573142984059 1.306811954573 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 -2.708797704914 0.152432738290 -0.730159748861 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 -4.476299377818 1.163951540942 -2.237741683703 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 H5 Shell 5 S 6 bf 17 - 17 1.527910453837 1.160152500240 4.211169842727 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 H6 Shell 6 S 6 bf 18 - 18 -0.875651989424 5.057466884844 3.276738064538 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 C7 Shell 7 SP 6 bf 19 - 22 0.420603848193 0.097688821575 2.834555377526 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 C8 Shell 8 SP 6 bf 23 - 26 -1.975763605789 -2.541935548331 -0.999608239245 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 H9 Shell 9 S 6 bf 27 - 27 -5.415643327878 0.124910892633 -3.723395236498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.005169119872 -3.859825606915 1.017689525419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.240550709271 -2.484574561796 2.977069073837 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.591883074346 -3.507706085957 -2.714064163032 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.917840731742 -5.908825482209 1.015030680750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.226051551144 -3.538934763343 4.447468757288 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 -3.159571133072 5.166394289435 0.755267036798 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 -5.106109639757 3.102060800954 -2.095898840168 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 3.075684153681 0.058705573981 -0.842177044841 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 1.434057093954 -1.527555775803 -2.356185938260 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 3.876215617922 2.610976651900 -1.082083446589 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 348.5887053767 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) = 0.798157518710E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.07D-04 Max=4.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.66D-05 Max=9.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.19D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.97D-06 Max=8.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.13D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.31D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.38D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.93D-09 Max=4.21D-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 -- -1.17244 -1.10809 -1.07935 -1.01418 -0.99050 Alpha occ. eigenvalues -- -0.90062 -0.84481 -0.77020 -0.74318 -0.71729 Alpha occ. eigenvalues -- -0.63222 -0.60634 -0.59814 -0.58272 -0.54404 Alpha occ. eigenvalues -- -0.53871 -0.52618 -0.52188 -0.50946 -0.48984 Alpha occ. eigenvalues -- -0.47343 -0.45275 -0.44141 -0.43351 -0.42687 Alpha occ. eigenvalues -- -0.40174 -0.37311 -0.34724 -0.31122 Alpha virt. eigenvalues -- -0.03062 -0.01304 0.02268 0.02985 0.04368 Alpha virt. eigenvalues -- 0.08702 0.10577 0.13669 0.13879 0.15271 Alpha virt. eigenvalues -- 0.16595 0.17860 0.19098 0.19708 0.20800 Alpha virt. eigenvalues -- 0.21253 0.21365 0.21600 0.21995 0.22405 Alpha virt. eigenvalues -- 0.22715 0.22791 0.23812 0.28678 0.29619 Alpha virt. eigenvalues -- 0.30099 0.30892 0.33745 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17244 -1.10809 -1.07935 -1.01418 -0.99050 1 1 C 1S 0.03613 -0.09685 -0.15271 -0.30344 -0.34484 2 1PX 0.01010 -0.00727 -0.01094 0.00906 -0.04959 3 1PY -0.02479 0.06149 0.07823 0.09012 0.10700 4 1PZ -0.00658 0.01362 0.01725 0.04902 -0.01318 5 2 C 1S 0.10389 -0.24408 -0.28367 -0.28018 -0.33690 6 1PX 0.02835 -0.00227 0.00557 0.10032 -0.08241 7 1PY -0.02667 0.06610 0.03013 -0.13015 -0.11710 8 1PZ -0.01111 0.01569 0.00605 0.07437 -0.14047 9 3 C 1S 0.07901 -0.26766 -0.27072 -0.33492 0.27695 10 1PX 0.03316 -0.04389 -0.01158 0.08563 -0.09129 11 1PY -0.00465 0.03402 0.00025 -0.14452 -0.12446 12 1PZ 0.01571 -0.03347 -0.03523 0.04837 -0.14600 13 4 C 1S 0.02224 -0.11413 -0.14609 -0.35934 0.28272 14 1PX 0.01512 -0.04947 -0.05150 -0.08238 0.05572 15 1PY -0.00540 0.02951 0.02653 0.01751 -0.08538 16 1PZ 0.01030 -0.04171 -0.05029 -0.07969 0.02671 17 5 H 1S 0.03809 -0.06597 -0.08022 0.04662 -0.16359 18 6 H 1S 0.01267 -0.03019 -0.05181 -0.09960 -0.15060 19 7 C 1S 0.11376 -0.23903 -0.23363 0.16379 -0.34636 20 1PX 0.00001 0.05669 0.05677 0.03367 0.03672 21 1PY -0.00862 0.06165 0.02208 -0.17896 -0.05521 22 1PZ -0.04743 0.05168 0.03615 0.03098 0.00305 23 8 C 1S 0.06701 -0.27412 -0.20735 0.08615 0.38424 24 1PX 0.02277 -0.03933 0.01523 0.07989 -0.03396 25 1PY 0.02452 -0.04446 -0.03608 -0.12318 0.02179 26 1PZ 0.02206 -0.07222 -0.06428 0.10221 0.00290 27 9 H 1S 0.00618 -0.03841 -0.04840 -0.12509 0.13155 28 10 C 1S 0.06306 -0.25840 -0.19259 0.33747 0.19131 29 1PX 0.00947 -0.01045 0.00791 0.04776 -0.06515 30 1PY 0.03579 -0.10323 -0.07398 0.05946 0.02063 31 1PZ -0.00324 0.01650 -0.00074 0.04825 -0.11694 32 11 C 1S 0.08110 -0.26004 -0.20953 0.39065 -0.12378 33 1PX -0.00118 0.03332 0.03341 -0.01896 -0.03884 34 1PY 0.02974 -0.04837 -0.04848 -0.00079 -0.12343 35 1PZ -0.03090 0.07731 0.04551 -0.06094 -0.05230 36 12 H 1S 0.01588 -0.08536 -0.06511 0.01177 0.17541 37 13 H 1S 0.01471 -0.07414 -0.05554 0.12681 0.07678 38 14 H 1S 0.02137 -0.07639 -0.06346 0.15269 -0.05320 39 15 H 1S 0.01056 -0.03384 -0.05547 -0.13790 -0.10857 40 16 H 1S 0.00764 -0.03800 -0.05428 -0.15468 0.07945 41 17 S 1S 0.62072 0.06693 0.09922 0.00422 -0.01021 42 1PX -0.08572 0.18882 -0.14933 0.01905 0.02824 43 1PY 0.12949 0.29118 -0.26503 0.01700 0.02490 44 1PZ -0.14049 0.01957 -0.15680 0.04423 -0.03640 45 1D 0 -0.03901 -0.02420 0.01391 -0.00217 -0.00833 46 1D+1 0.02754 -0.01707 0.03847 -0.00765 0.00180 47 1D-1 0.02372 -0.02294 0.03959 -0.00705 -0.00469 48 1D+2 -0.04780 -0.04224 0.02111 -0.00384 -0.00584 49 1D-2 0.07325 0.00796 0.01991 0.00006 0.00594 50 18 O 1S 0.40016 -0.34193 0.53248 -0.07398 0.02006 51 1PX 0.12045 -0.01043 0.13669 -0.02036 -0.04830 52 1PY 0.15804 -0.03020 0.09915 -0.02942 -0.01530 53 1PZ 0.12323 -0.09173 0.08131 0.01035 0.00266 54 19 O 1S 0.46337 0.46352 -0.31813 0.04331 0.07914 55 1PX -0.09870 -0.03470 0.01824 0.00081 0.00264 56 1PY -0.24543 -0.15412 0.07270 -0.01102 -0.01710 57 1PZ 0.00463 0.01630 -0.03316 0.00813 -0.00964 6 7 8 9 10 O O O O O Eigenvalues -- -0.90062 -0.84481 -0.77020 -0.74318 -0.71729 1 1 C 1S -0.32307 0.31867 0.18248 -0.03229 0.24311 2 1PX -0.01538 -0.05011 0.05147 0.02946 -0.07395 3 1PY 0.03475 0.07930 0.13426 -0.00464 0.20939 4 1PZ -0.00063 -0.01846 0.11103 0.01265 -0.00148 5 2 C 1S -0.14275 -0.13977 -0.22238 -0.00842 -0.20081 6 1PX 0.03099 -0.10897 0.15758 0.08251 -0.12419 7 1PY -0.16840 0.25121 0.13423 0.00216 0.08025 8 1PZ -0.02217 -0.00167 0.23011 0.03871 -0.11219 9 3 C 1S 0.12638 -0.15392 -0.23083 -0.09122 0.18728 10 1PX -0.14248 -0.16220 -0.12055 -0.04029 0.03272 11 1PY 0.10960 0.15633 -0.17737 0.02078 -0.18178 12 1PZ -0.11600 -0.09513 -0.21912 -0.02103 -0.05582 13 4 C 1S 0.37039 0.26793 0.17419 0.10485 -0.22901 14 1PX 0.01913 -0.05644 -0.11179 -0.06104 0.14290 15 1PY -0.01433 0.07621 -0.03953 0.03044 -0.13715 16 1PZ 0.01408 -0.02449 -0.14369 -0.04873 0.09199 17 5 H 1S 0.11607 -0.10203 0.24765 0.03611 -0.06834 18 6 H 1S -0.14265 0.14903 0.18662 -0.00392 0.16012 19 7 C 1S 0.27123 -0.24007 0.27583 0.03554 -0.13614 20 1PX 0.05791 0.04519 0.12661 0.04595 0.10479 21 1PY -0.16428 -0.11928 0.05769 0.10121 -0.23509 22 1PZ 0.06834 0.06580 0.16098 -0.06867 0.08180 23 8 C 1S -0.32053 -0.18986 0.26236 0.00734 0.13892 24 1PX -0.05791 0.04607 -0.04509 -0.01796 -0.11450 25 1PY 0.13953 -0.14315 -0.12649 -0.10918 0.21450 26 1PZ -0.07013 0.05965 -0.15743 0.07265 -0.10947 27 9 H 1S 0.16349 0.12673 0.18518 0.07828 -0.14948 28 10 C 1S -0.26847 0.30824 -0.09745 0.11202 -0.23568 29 1PX 0.09605 0.10136 -0.08835 -0.04369 0.02637 30 1PY 0.01938 -0.08992 -0.00448 -0.05134 0.13049 31 1PZ 0.18832 0.16337 -0.19204 -0.06819 0.06663 32 11 C 1S 0.28765 0.27779 -0.06818 -0.13865 0.20617 33 1PX 0.08424 -0.01746 0.08490 -0.01445 0.10964 34 1PY 0.14213 -0.23985 0.19028 0.00117 0.00908 35 1PZ 0.10037 -0.01849 0.09228 -0.08096 0.13136 36 12 H 1S -0.13747 -0.08027 0.24285 -0.00216 0.07660 37 13 H 1S -0.12969 0.19274 -0.04376 0.07998 -0.18698 38 14 H 1S 0.15021 0.18426 -0.02577 -0.10314 0.18212 39 15 H 1S -0.12640 0.20263 0.08409 -0.02780 0.20520 40 16 H 1S 0.15481 0.18070 0.08116 0.07436 -0.19872 41 17 S 1S 0.03579 -0.00781 -0.04750 0.48714 0.17391 42 1PX -0.00663 0.04231 0.00334 0.00068 0.01984 43 1PY -0.01764 -0.02057 0.00837 -0.05059 -0.01535 44 1PZ 0.02637 -0.05573 0.03662 0.06526 -0.00168 45 1D 0 0.00691 -0.00064 0.00035 0.00730 0.00063 46 1D+1 -0.00073 0.00677 -0.00331 -0.00380 0.00176 47 1D-1 0.00201 0.00505 -0.00166 0.00293 -0.00526 48 1D+2 0.00242 -0.00875 -0.00210 0.00823 0.00393 49 1D-2 -0.00166 0.00751 0.00026 -0.00998 -0.00013 50 18 O 1S -0.03951 0.03897 0.10177 -0.47627 -0.16665 51 1PX 0.04949 0.07074 -0.07094 0.18880 0.03036 52 1PY 0.02932 -0.00585 -0.05881 0.14671 0.07397 53 1PZ -0.00635 -0.02039 -0.02263 0.16789 0.05482 54 19 O 1S -0.04304 0.03267 0.05308 -0.47698 -0.16146 55 1PX 0.00054 0.01520 0.00709 -0.07693 -0.01976 56 1PY -0.00310 -0.00428 0.02262 -0.23362 -0.10062 57 1PZ 0.00616 -0.01593 0.01507 0.04116 0.00074 11 12 13 14 15 O O O O O Eigenvalues -- -0.63222 -0.60634 -0.59814 -0.58272 -0.54404 1 1 C 1S 0.09655 -0.03479 0.04265 -0.00343 -0.00134 2 1PX -0.08942 -0.22397 -0.03196 -0.05383 -0.00095 3 1PY 0.25636 -0.00014 0.31025 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36 12 H 1S 0.85448 37 13 H 1S 0.00000 0.83707 38 14 H 1S 0.00000 0.00000 0.86166 39 15 H 1S 0.00000 0.00000 0.00000 0.84062 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84013 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 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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 1.51910 52 1PY 0.00000 1.55834 53 1PZ 0.00000 0.00000 1.64323 54 19 O 1S 0.00000 0.00000 0.00000 1.87366 55 1PX 0.00000 0.00000 0.00000 0.00000 1.57003 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 1.47866 57 1PZ 0.00000 1.68141 Gross orbital populations: 1 1 1 C 1S 1.12270 2 1PX 1.09120 3 1PY 1.03430 4 1PZ 1.10265 5 2 C 1S 1.08574 6 1PX 0.95440 7 1PY 0.95147 8 1PZ 0.95311 9 3 C 1S 1.09761 10 1PX 0.97149 11 1PY 0.96484 12 1PZ 0.96658 13 4 C 1S 1.12355 14 1PX 1.03101 15 1PY 1.12546 16 1PZ 1.05079 17 5 H 1S 0.83462 18 6 H 1S 0.83959 19 7 C 1S 1.11882 20 1PX 1.07760 21 1PY 1.01750 22 1PZ 1.09263 23 8 C 1S 1.12384 24 1PX 0.85243 25 1PY 0.96288 26 1PZ 0.99447 27 9 H 1S 0.84265 28 10 C 1S 1.10337 29 1PX 1.10785 30 1PY 1.07979 31 1PZ 1.01426 32 11 C 1S 1.10866 33 1PX 0.95521 34 1PY 0.98283 35 1PZ 0.98359 36 12 H 1S 0.85448 37 13 H 1S 0.83707 38 14 H 1S 0.86166 39 15 H 1S 0.84062 40 16 H 1S 0.84013 41 17 S 1S 1.88824 42 1PX 0.79290 43 1PY 0.79981 44 1PZ 0.86710 45 1D 0 0.06727 46 1D+1 0.04086 47 1D-1 0.09317 48 1D+2 0.10803 49 1D-2 0.17946 50 18 O 1S 1.88528 51 1PX 1.51910 52 1PY 1.55834 53 1PZ 1.64323 54 19 O 1S 1.87366 55 1PX 1.57003 56 1PY 1.47866 57 1PZ 1.68141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.350860 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.944717 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.000515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.330805 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834624 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839590 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.306547 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.933619 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842651 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.305262 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.030288 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837073 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861659 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840625 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840131 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.836844 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.605949 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.603756 Mulliken charges: 1 1 C -0.350860 2 C 0.055283 3 C -0.000515 4 C -0.330805 5 H 0.165376 6 H 0.160410 7 C -0.306547 8 C 0.066381 9 H 0.157349 10 C -0.305262 11 C -0.030288 12 H 0.145518 13 H 0.162927 14 H 0.138341 15 H 0.159375 16 H 0.159869 17 S 1.163156 18 O -0.605949 19 O -0.603756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031075 2 C 0.055283 3 C -0.000515 4 C -0.013587 7 C -0.141171 8 C 0.211899 10 C -0.142335 11 C 0.108053 17 S 1.163156 18 O -0.605949 19 O -0.603756 APT charges: 1 1 C -0.350860 2 C 0.055283 3 C -0.000515 4 C -0.330805 5 H 0.165376 6 H 0.160410 7 C -0.306547 8 C 0.066381 9 H 0.157349 10 C -0.305262 11 C -0.030288 12 H 0.145518 13 H 0.162927 14 H 0.138341 15 H 0.159375 16 H 0.159869 17 S 1.163156 18 O -0.605949 19 O -0.603756 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031075 2 C 0.055283 3 C -0.000515 4 C -0.013587 7 C -0.141171 8 C 0.211899 10 C -0.142335 11 C 0.108053 17 S 1.163156 18 O -0.605949 19 O -0.603756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5446 Y= -0.9012 Z= 1.4925 Tot= 1.8265 N-N= 3.485887053767D+02 E-N=-6.255144083468D+02 KE=-3.454409607211D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172443 -0.922354 2 O -1.108092 -1.005500 3 O -1.079348 -0.964781 4 O -1.014179 -1.023925 5 O -0.990496 -1.005279 6 O -0.900624 -0.911781 7 O -0.844808 -0.860979 8 O -0.770203 -0.776051 9 O -0.743184 -0.630747 10 O -0.717291 -0.718532 11 O -0.632218 -0.629415 12 O -0.606337 -0.580901 13 O -0.598143 -0.611927 14 O -0.582719 -0.484334 15 O -0.544044 -0.394453 16 O -0.538714 -0.441615 17 O -0.526177 -0.516883 18 O -0.521883 -0.454602 19 O -0.509459 -0.530408 20 O -0.489840 -0.485462 21 O -0.473433 -0.393231 22 O -0.452748 -0.438808 23 O -0.441410 -0.377805 24 O -0.433505 -0.348989 25 O -0.426869 -0.388766 26 O -0.401736 -0.394388 27 O -0.373110 -0.362340 28 O -0.347236 -0.272958 29 O -0.311222 -0.344834 30 V -0.030625 -0.286207 31 V -0.013036 -0.171374 32 V 0.022676 -0.106535 33 V 0.029847 -0.274406 34 V 0.043677 -0.252610 35 V 0.087016 -0.228055 36 V 0.105772 -0.045381 37 V 0.136687 -0.221259 38 V 0.138786 -0.223504 39 V 0.152711 -0.240645 40 V 0.165948 -0.187738 41 V 0.178599 -0.210609 42 V 0.190982 -0.242233 43 V 0.197079 -0.216636 44 V 0.207998 -0.197858 45 V 0.212528 -0.243997 46 V 0.213648 -0.220378 47 V 0.216005 -0.231121 48 V 0.219954 -0.232231 49 V 0.224050 -0.241391 50 V 0.227146 -0.237384 51 V 0.227915 -0.240882 52 V 0.238117 -0.250157 53 V 0.286781 -0.064356 54 V 0.296187 -0.127081 55 V 0.300994 -0.103296 56 V 0.308916 -0.108223 57 V 0.337451 -0.047280 Total kinetic energy from orbitals=-3.454409607211D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.163 17.526 121.416 23.561 5.000 70.993 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 -0.000021200 -0.000001955 0.000013475 2 6 -0.000009000 0.000019195 0.000016265 3 6 -0.000009003 -0.000005339 -0.000016792 4 6 -0.000008674 0.000008420 0.000003074 5 1 0.000011179 0.000018204 0.000009046 6 1 0.000009543 0.000002580 -0.000001738 7 6 -0.003493413 0.000066898 0.004835785 8 6 -0.008843431 -0.002622015 0.003519210 9 1 -0.000000170 -0.000002293 -0.000001005 10 6 0.000009950 -0.000035865 0.000010651 11 6 -0.000007931 -0.000031253 0.000020767 12 1 0.000007232 0.000001925 -0.000022637 13 1 -0.000000098 0.000012579 0.000005517 14 1 -0.000000093 -0.000003403 -0.000006385 15 1 0.000006286 0.000000966 -0.000006517 16 1 0.000005608 -0.000000456 -0.000002660 17 16 0.003513343 0.000001621 -0.004871282 18 8 0.008837346 0.002617546 -0.003515936 19 8 -0.000007472 -0.000047355 0.000011160 ------------------------------------------------------------------- Cartesian Forces: Max 0.008843431 RMS 0.002162086 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016257005 RMS 0.002888052 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02296 0.00175 0.00712 0.01049 0.01184 Eigenvalues --- 0.01684 0.01822 0.01932 0.01989 0.02087 Eigenvalues --- 0.02348 0.02864 0.03542 0.04048 0.04440 Eigenvalues --- 0.04544 0.06609 0.07844 0.08070 0.08538 Eigenvalues --- 0.08596 0.10176 0.10467 0.10683 0.10804 Eigenvalues --- 0.10930 0.13725 0.14482 0.14883 0.15666 Eigenvalues --- 0.17937 0.19032 0.26025 0.26384 0.26848 Eigenvalues --- 0.26901 0.27282 0.27932 0.27993 0.28056 Eigenvalues --- 0.30978 0.36940 0.37447 0.39276 0.45852 Eigenvalues --- 0.50310 0.57732 0.60996 0.72799 0.75609 Eigenvalues --- 0.77273 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 D24 1 -0.76582 -0.21906 0.21404 -0.20325 0.18436 D17 D10 D28 D20 R18 1 0.18209 -0.18102 -0.16603 0.14972 0.13446 RFO step: Lambda0=5.551488168D-03 Lambda=-1.84064472D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.05343620 RMS(Int)= 0.00791902 Iteration 2 RMS(Cart)= 0.01139717 RMS(Int)= 0.00082577 Iteration 3 RMS(Cart)= 0.00002459 RMS(Int)= 0.00082565 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53588 0.00000 0.00000 -0.00134 -0.00134 2.53454 R2 2.04125 0.00000 0.00000 -0.00042 -0.00042 2.04083 R3 2.04090 0.00000 0.00000 -0.00097 -0.00097 2.03993 R4 2.80990 0.00114 0.00000 0.00009 0.00005 2.80995 R5 2.79372 0.00046 0.00000 0.00191 0.00189 2.79561 R6 2.53378 0.00000 0.00000 -0.00202 -0.00202 2.53176 R7 2.80527 0.00060 0.00000 0.00897 0.00895 2.81423 R8 2.04185 0.00000 0.00000 0.00023 0.00023 2.04208 R9 2.04280 0.00000 0.00000 0.00127 0.00127 2.04407 R10 2.06156 0.00002 0.00000 -0.00145 -0.00145 2.06011 R11 2.59245 -0.00008 0.00000 0.03022 0.03028 2.62274 R12 2.59776 0.00098 0.00000 0.03762 0.03760 2.63536 R13 2.06196 0.00002 0.00000 0.00041 0.00041 2.06237 R14 3.80738 0.01472 0.00000 -0.26769 -0.26769 3.53969 R15 2.69857 0.00081 0.00000 -0.03772 -0.03767 2.66090 R16 2.05086 -0.00001 0.00000 -0.00199 -0.00199 2.04887 R17 2.06033 0.00000 0.00000 0.00055 0.00055 2.06088 R18 2.73923 -0.00061 0.00000 0.04325 0.04325 2.78248 R19 2.68561 -0.00005 0.00000 0.01031 0.01031 2.69592 A1 2.15302 0.00000 0.00000 -0.00134 -0.00134 2.15168 A2 2.15813 0.00000 0.00000 0.00076 0.00076 2.15888 A3 1.97202 0.00000 0.00000 0.00057 0.00057 1.97259 A4 2.15146 -0.00028 0.00000 0.00197 0.00282 2.15429 A5 2.11253 -0.00030 0.00000 0.00816 0.00901 2.12154 A6 2.01895 0.00057 0.00000 -0.01002 -0.01174 2.00721 A7 2.16013 -0.00049 0.00000 0.00760 0.00844 2.16857 A8 2.01862 0.00087 0.00000 -0.00967 -0.01136 2.00726 A9 2.10431 -0.00039 0.00000 0.00212 0.00297 2.10728 A10 2.15398 0.00000 0.00000 0.00209 0.00209 2.15607 A11 2.15617 0.00000 0.00000 -0.00270 -0.00270 2.15346 A12 1.97303 0.00000 0.00000 0.00062 0.00062 1.97365 A13 2.02853 0.00041 0.00000 0.00148 0.00007 2.02859 A14 2.10714 -0.00076 0.00000 -0.02330 -0.02692 2.08022 A15 2.11057 0.00051 0.00000 -0.00779 -0.00902 2.10155 A16 2.10633 -0.00221 0.00000 -0.02827 -0.03206 2.07428 A17 2.03940 0.00110 0.00000 0.00955 0.00815 2.04755 A18 1.58315 0.00349 0.00000 0.06843 0.06932 1.65247 A19 2.11730 0.00067 0.00000 -0.00317 -0.00416 2.11314 A20 1.64811 0.00423 0.00000 0.03669 0.03780 1.68591 A21 1.66708 -0.00584 0.00000 -0.00329 -0.00374 1.66334 A22 2.06891 0.00149 0.00000 -0.01247 -0.01436 2.05455 A23 2.11971 -0.00094 0.00000 -0.01083 -0.00994 2.10977 A24 2.08340 -0.00032 0.00000 0.02071 0.02153 2.10492 A25 2.09412 0.00026 0.00000 -0.00557 -0.00734 2.08678 A26 2.11267 -0.00001 0.00000 -0.01091 -0.01006 2.10261 A27 2.06939 -0.00012 0.00000 0.01532 0.01618 2.08557 A28 2.31802 0.00003 0.00000 -0.04007 -0.04007 2.27795 A29 2.08757 0.01626 0.00000 0.02478 0.02478 2.11235 D1 -3.14001 -0.00056 0.00000 0.00037 0.00028 -3.13973 D2 0.02613 0.00057 0.00000 -0.00496 -0.00487 0.02126 D3 -0.00689 -0.00057 0.00000 -0.00112 -0.00122 -0.00811 D4 -3.12395 0.00056 0.00000 -0.00646 -0.00636 -3.13031 D5 -0.01890 -0.00122 0.00000 0.01062 0.01059 -0.00831 D6 3.13913 -0.00007 0.00000 0.00720 0.00734 -3.13672 D7 3.09936 -0.00231 0.00000 0.01592 0.01568 3.11505 D8 -0.02580 -0.00115 0.00000 0.01250 0.01243 -0.01336 D9 -0.12276 -0.00039 0.00000 -0.00433 -0.00433 -0.12710 D10 2.73276 0.00030 0.00000 -0.11719 -0.11690 2.61587 D11 3.04160 0.00068 0.00000 -0.00942 -0.00924 3.03236 D12 -0.38606 0.00136 0.00000 -0.12228 -0.12180 -0.50787 D13 3.13398 0.00060 0.00000 -0.00050 -0.00041 3.13357 D14 -0.00539 0.00060 0.00000 -0.00189 -0.00181 -0.00719 D15 -0.02482 -0.00060 0.00000 0.00298 0.00289 -0.02193 D16 3.11900 -0.00059 0.00000 0.00158 0.00150 3.12050 D17 0.43747 0.00023 0.00000 0.11149 0.11059 0.54806 D18 -2.91569 -0.00193 0.00000 -0.00209 -0.00261 -2.91829 D19 -1.23063 -0.00662 0.00000 0.02985 0.03030 -1.20033 D20 -2.68826 0.00135 0.00000 0.10813 0.10740 -2.58086 D21 0.24177 -0.00081 0.00000 -0.00545 -0.00579 0.23598 D22 1.92683 -0.00551 0.00000 0.02649 0.02711 1.95394 D23 0.40883 -0.00121 0.00000 0.11187 0.11138 0.52021 D24 -2.86145 0.00000 0.00000 0.10243 0.10197 -2.75948 D25 -3.03231 -0.00052 0.00000 -0.00497 -0.00466 -3.03698 D26 -0.01941 0.00069 0.00000 -0.01441 -0.01407 -0.03348 D27 -0.44351 -0.00017 0.00000 -0.13072 -0.12998 -0.57349 D28 2.85917 -0.00178 0.00000 -0.11411 -0.11349 2.74568 D29 2.91917 0.00206 0.00000 -0.01338 -0.01371 2.90546 D30 -0.06134 0.00045 0.00000 0.00323 0.00278 -0.05856 D31 1.18770 0.00619 0.00000 -0.03199 -0.03228 1.15542 D32 -1.79281 0.00458 0.00000 -0.01538 -0.01579 -1.80860 D33 1.01487 -0.00135 0.00000 -0.06836 -0.06796 0.94691 D34 -1.09440 0.00028 0.00000 -0.04886 -0.04937 -1.14377 D35 3.05800 -0.00020 0.00000 -0.05110 -0.05100 3.00701 D36 0.01372 0.00079 0.00000 0.01819 0.01817 0.03189 D37 -3.00235 -0.00040 0.00000 0.02928 0.02939 -2.97297 D38 2.99765 0.00230 0.00000 -0.00097 -0.00123 2.99643 D39 -0.01842 0.00111 0.00000 0.01011 0.00999 -0.00843 D40 -1.91664 0.00000 0.00000 0.10739 0.10739 -1.80925 Item Value Threshold Converged? Maximum Force 0.016257 0.000450 NO RMS Force 0.002888 0.000300 NO Maximum Displacement 0.170435 0.001800 NO RMS Displacement 0.055993 0.001200 NO Predicted change in Energy= 2.348681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982316 2.122847 0.983444 2 6 0 -0.717210 0.842598 0.684181 3 6 0 -1.404039 0.096305 -0.403185 4 6 0 -2.358745 0.614835 -1.187144 5 1 0 0.871246 0.613435 2.176460 6 1 0 -0.480775 2.663077 1.772696 7 6 0 0.280714 0.060098 1.446016 8 6 0 -0.968260 -1.318094 -0.568601 9 1 0 -2.845402 0.063797 -1.979145 10 6 0 -0.546257 -2.027944 0.555168 11 6 0 0.111233 -1.311490 1.573555 12 1 0 -1.281374 -1.835646 -1.476985 13 1 0 -0.570866 -3.111773 0.570369 14 1 0 0.592281 -1.854837 2.387625 15 1 0 -1.709846 2.722477 0.457682 16 1 0 -2.720931 1.629623 -1.092028 17 16 0 1.626037 0.012784 -0.433135 18 8 0 0.739823 -0.878930 -1.199621 19 8 0 1.962734 1.384001 -0.637208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341222 0.000000 3 C 2.491477 1.486960 0.000000 4 C 2.979951 2.499674 1.339749 0.000000 5 H 2.671573 2.191485 3.478349 4.663333 0.000000 6 H 1.079959 2.134223 3.489296 4.059891 2.488376 7 C 2.462550 1.479375 2.501848 3.769351 1.090164 8 C 3.774800 2.510195 1.489225 2.460133 3.827525 9 H 4.060505 3.497004 2.135939 1.080622 5.602198 10 C 4.195549 2.878520 2.483277 3.647608 3.408047 11 C 3.652225 2.473338 2.861020 4.175281 2.155563 12 H 4.670418 3.487393 2.213714 2.692506 4.896879 13 H 5.266989 3.958715 3.454526 4.491433 4.305391 14 H 4.502560 3.448571 3.947260 5.252314 2.492945 15 H 1.079482 2.137890 2.780537 2.751123 3.750239 16 H 2.752023 2.790918 2.135363 1.081675 4.961793 17 S 3.641781 2.725398 3.031374 4.099936 2.782172 18 O 4.091723 2.938591 2.486270 3.439856 3.693555 19 O 3.441762 3.036657 3.612213 4.423712 3.114779 6 7 8 9 10 6 H 0.000000 7 C 2.731681 0.000000 8 C 4.644247 2.741903 0.000000 9 H 5.140430 4.637278 2.724503 0.000000 10 C 4.846889 2.416073 1.394572 4.010510 0.000000 11 C 4.023346 1.387892 2.398787 4.822321 1.408087 12 H 5.607128 3.818101 1.091358 2.511222 2.169567 13 H 5.899373 3.398928 2.161587 4.664524 1.084215 14 H 4.684135 2.156542 3.385654 5.879413 2.164285 15 H 1.800946 3.468054 4.234314 3.781030 4.891824 16 H 3.780604 4.232605 3.469130 1.803962 4.562922 17 S 4.040841 2.311567 2.918898 4.731439 3.140091 18 O 4.782295 2.844635 1.873126 3.788170 2.460390 19 O 3.662568 2.986927 3.987073 5.163517 4.399791 11 12 13 14 15 11 C 0.000000 12 H 3.394096 0.000000 13 H 2.170866 2.514951 0.000000 14 H 1.090570 4.294899 2.497042 0.000000 15 H 4.564470 4.970212 5.945456 5.475059 0.000000 16 H 4.876128 3.772082 5.465087 5.935218 2.149005 17 S 2.841679 3.599910 3.949210 3.537421 4.389090 18 O 2.876237 2.253325 3.136297 3.720550 4.660222 19 O 3.947303 4.647105 5.299939 4.638731 4.059329 16 17 18 19 16 H 0.000000 17 S 4.684489 0.000000 18 O 4.275656 1.472423 0.000000 19 O 4.712103 1.426621 2.632998 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 -1.157775 2.047344 0.965317 2 6 0 -0.786380 0.790846 0.678691 3 6 0 -1.406582 -0.020373 -0.402198 4 6 0 -2.399666 0.409342 -1.192173 5 1 0 0.812795 0.709009 2.174869 6 1 0 -0.704482 2.634957 1.749886 7 6 0 0.271801 0.101480 1.449132 8 6 0 -0.854190 -1.395059 -0.553503 9 1 0 -2.837221 -0.187827 -1.979369 10 6 0 -0.376669 -2.056570 0.577518 11 6 0 0.216914 -1.278185 1.589686 12 1 0 -1.121372 -1.945507 -1.457207 13 1 0 -0.310942 -3.138488 0.603128 14 1 0 0.739996 -1.771804 2.409484 15 1 0 -1.931720 2.579254 0.432998 16 1 0 -2.845302 1.391286 -1.107235 17 16 0 1.619971 0.148553 -0.427983 18 8 0 0.812578 -0.821137 -1.186828 19 8 0 1.841670 1.541052 -0.644878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963603 1.1080372 0.9413045 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0166780943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999104 0.007708 -0.000576 -0.041601 Ang= 4.85 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) = 0.942387291332E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008364 -0.000129395 -0.000155106 2 6 -0.000659123 0.000470138 0.000071126 3 6 -0.001012514 0.000994076 -0.000559568 4 6 0.000160149 -0.000033435 0.000200423 5 1 -0.000054236 0.000075322 0.000293193 6 1 -0.000016396 -0.000021318 0.000002222 7 6 0.002382331 0.004431749 -0.001944817 8 6 0.001717721 0.003368224 -0.004593860 9 1 -0.000002921 -0.000001717 0.000015776 10 6 0.003746917 -0.001912422 0.005653657 11 6 -0.001012710 -0.005736930 -0.001772471 12 1 -0.000794069 -0.000433785 -0.000203459 13 1 -0.000346510 -0.000036248 0.000350545 14 1 -0.000398133 0.000006345 0.000143142 15 1 0.000062472 0.000021433 -0.000048114 16 1 0.000040814 0.000016586 -0.000028871 17 16 0.001384859 0.002142856 0.005398701 18 8 -0.005320637 -0.003887607 -0.002880676 19 8 0.000113618 0.000666126 0.000058159 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736930 RMS 0.002067108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008786227 RMS 0.001630397 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04914 0.00180 0.00816 0.01070 0.01269 Eigenvalues --- 0.01689 0.01822 0.01932 0.01987 0.02100 Eigenvalues --- 0.02349 0.02861 0.03544 0.04155 0.04440 Eigenvalues --- 0.04563 0.06600 0.07832 0.08102 0.08538 Eigenvalues --- 0.08595 0.10158 0.10436 0.10682 0.10800 Eigenvalues --- 0.10906 0.13688 0.14479 0.14881 0.15648 Eigenvalues --- 0.17932 0.19002 0.26025 0.26385 0.26848 Eigenvalues --- 0.26901 0.27279 0.27932 0.27988 0.28055 Eigenvalues --- 0.30913 0.36897 0.37408 0.39272 0.45843 Eigenvalues --- 0.50311 0.57661 0.60934 0.72801 0.75609 Eigenvalues --- 0.77273 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 D24 1 0.76146 0.21105 -0.20359 0.18549 -0.18192 D10 R18 D17 D28 R15 1 0.17188 -0.16988 -0.16222 0.16041 0.13569 RFO step: Lambda0=1.001738118D-03 Lambda=-6.99260014D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02130166 RMS(Int)= 0.00038575 Iteration 2 RMS(Cart)= 0.00054703 RMS(Int)= 0.00008595 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00008595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53454 -0.00018 0.00000 0.00029 0.00029 2.53483 R2 2.04083 -0.00002 0.00000 0.00017 0.00017 2.04100 R3 2.03993 -0.00001 0.00000 0.00028 0.00028 2.04020 R4 2.80995 -0.00018 0.00000 0.00016 0.00016 2.81010 R5 2.79561 0.00074 0.00000 0.00001 0.00002 2.79564 R6 2.53176 -0.00026 0.00000 0.00042 0.00042 2.53218 R7 2.81423 0.00088 0.00000 -0.00306 -0.00307 2.81115 R8 2.04208 -0.00001 0.00000 -0.00003 -0.00003 2.04205 R9 2.04407 0.00000 0.00000 -0.00030 -0.00030 2.04377 R10 2.06011 0.00021 0.00000 0.00056 0.00056 2.06067 R11 2.62274 0.00493 0.00000 -0.00287 -0.00285 2.61988 R12 2.63536 0.00509 0.00000 -0.00511 -0.00512 2.63024 R13 2.06237 0.00060 0.00000 0.00095 0.00095 2.06331 R14 3.53969 -0.00461 0.00000 0.10370 0.10370 3.64340 R15 2.66090 -0.00260 0.00000 0.00557 0.00557 2.66647 R16 2.04887 0.00005 0.00000 0.00039 0.00039 2.04926 R17 2.06088 -0.00007 0.00000 -0.00033 -0.00033 2.06055 R18 2.78248 0.00544 0.00000 -0.00433 -0.00433 2.77814 R19 2.69592 0.00066 0.00000 -0.00100 -0.00100 2.69492 A1 2.15168 -0.00001 0.00000 0.00030 0.00030 2.15198 A2 2.15888 0.00001 0.00000 -0.00013 -0.00013 2.15875 A3 1.97259 0.00001 0.00000 -0.00017 -0.00017 1.97242 A4 2.15429 -0.00014 0.00000 -0.00177 -0.00167 2.15262 A5 2.12154 0.00012 0.00000 -0.00334 -0.00324 2.11831 A6 2.00721 0.00003 0.00000 0.00511 0.00491 2.01212 A7 2.16857 0.00007 0.00000 -0.00271 -0.00260 2.16598 A8 2.00726 -0.00033 0.00000 0.00332 0.00309 2.01035 A9 2.10728 0.00027 0.00000 -0.00063 -0.00052 2.10675 A10 2.15607 0.00000 0.00000 -0.00055 -0.00055 2.15552 A11 2.15346 -0.00001 0.00000 0.00064 0.00064 2.15411 A12 1.97365 0.00001 0.00000 -0.00009 -0.00010 1.97356 A13 2.02859 -0.00016 0.00000 0.00062 0.00056 2.02916 A14 2.08022 0.00029 0.00000 0.00877 0.00845 2.08867 A15 2.10155 -0.00023 0.00000 0.00145 0.00139 2.10294 A16 2.07428 0.00110 0.00000 0.01344 0.01306 2.08734 A17 2.04755 -0.00080 0.00000 -0.00259 -0.00265 2.04491 A18 1.65247 -0.00082 0.00000 -0.02277 -0.02265 1.62982 A19 2.11314 -0.00009 0.00000 -0.00148 -0.00152 2.11162 A20 1.68591 -0.00245 0.00000 -0.01250 -0.01235 1.67356 A21 1.66334 0.00264 0.00000 0.00657 0.00651 1.66985 A22 2.05455 -0.00114 0.00000 0.00480 0.00452 2.05907 A23 2.10977 0.00084 0.00000 0.00232 0.00238 2.11215 A24 2.10492 0.00026 0.00000 -0.00414 -0.00409 2.10083 A25 2.08678 0.00007 0.00000 0.00336 0.00315 2.08993 A26 2.10261 0.00002 0.00000 0.00073 0.00081 2.10342 A27 2.08557 -0.00010 0.00000 -0.00277 -0.00269 2.08288 A28 2.27795 0.00026 0.00000 0.00448 0.00448 2.28243 A29 2.11235 -0.00879 0.00000 -0.01964 -0.01964 2.09270 D1 -3.13973 0.00026 0.00000 0.00031 0.00030 -3.13942 D2 0.02126 -0.00030 0.00000 0.00005 0.00006 0.02131 D3 -0.00811 0.00021 0.00000 -0.00035 -0.00036 -0.00847 D4 -3.13031 -0.00035 0.00000 -0.00061 -0.00060 -3.13091 D5 -0.00831 0.00050 0.00000 -0.00278 -0.00279 -0.01110 D6 -3.13672 0.00008 0.00000 -0.00083 -0.00083 -3.13755 D7 3.11505 0.00103 0.00000 -0.00261 -0.00263 3.11241 D8 -0.01336 0.00061 0.00000 -0.00066 -0.00068 -0.01404 D9 -0.12710 0.00033 0.00000 0.00811 0.00810 -0.11899 D10 2.61587 0.00000 0.00000 0.03660 0.03662 2.65249 D11 3.03236 -0.00019 0.00000 0.00793 0.00793 3.04029 D12 -0.50787 -0.00051 0.00000 0.03642 0.03646 -0.47141 D13 3.13357 -0.00021 0.00000 0.00057 0.00058 3.13415 D14 -0.00719 -0.00017 0.00000 0.00219 0.00220 -0.00500 D15 -0.02193 0.00023 0.00000 -0.00145 -0.00145 -0.02338 D16 3.12050 0.00026 0.00000 0.00017 0.00016 3.12066 D17 0.54806 -0.00018 0.00000 -0.03875 -0.03886 0.50920 D18 -2.91829 0.00049 0.00000 -0.00856 -0.00859 -2.92688 D19 -1.20033 0.00292 0.00000 -0.01367 -0.01360 -1.21394 D20 -2.58086 -0.00058 0.00000 -0.03686 -0.03696 -2.61782 D21 0.23598 0.00008 0.00000 -0.00667 -0.00669 0.22929 D22 1.95394 0.00252 0.00000 -0.01178 -0.01170 1.94224 D23 0.52021 0.00023 0.00000 -0.03323 -0.03327 0.48694 D24 -2.75948 0.00020 0.00000 -0.02240 -0.02241 -2.78189 D25 -3.03698 -0.00009 0.00000 -0.00362 -0.00362 -3.04059 D26 -0.03348 -0.00012 0.00000 0.00722 0.00724 -0.02625 D27 -0.57349 0.00016 0.00000 0.04483 0.04493 -0.52855 D28 2.74568 0.00038 0.00000 0.02647 0.02653 2.77221 D29 2.90546 -0.00041 0.00000 0.01354 0.01355 2.91901 D30 -0.05856 -0.00019 0.00000 -0.00483 -0.00485 -0.06341 D31 1.15542 -0.00198 0.00000 0.01397 0.01394 1.16936 D32 -1.80860 -0.00176 0.00000 -0.00439 -0.00445 -1.81306 D33 0.94691 0.00125 0.00000 0.04019 0.04024 0.98715 D34 -1.14377 0.00067 0.00000 0.03259 0.03254 -1.11124 D35 3.00701 0.00069 0.00000 0.03511 0.03511 3.04211 D36 0.03189 -0.00027 0.00000 -0.00918 -0.00916 0.02273 D37 -2.97297 -0.00025 0.00000 -0.02018 -0.02016 -2.99312 D38 2.99643 -0.00042 0.00000 0.00981 0.00980 3.00622 D39 -0.00843 -0.00041 0.00000 -0.00119 -0.00120 -0.00963 D40 -1.80925 0.00026 0.00000 -0.03834 -0.03834 -1.84759 Item Value Threshold Converged? Maximum Force 0.008786 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.080538 0.001800 NO RMS Displacement 0.021280 0.001200 NO Predicted change in Energy= 1.580341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979983 2.125427 0.971597 2 6 0 -0.724291 0.840413 0.684116 3 6 0 -1.415279 0.092298 -0.399468 4 6 0 -2.365329 0.615875 -1.186105 5 1 0 0.852314 0.616431 2.190590 6 1 0 -0.476363 2.668783 1.757497 7 6 0 0.266181 0.060433 1.458186 8 6 0 -0.994672 -1.325841 -0.557321 9 1 0 -2.856608 0.065080 -1.975395 10 6 0 -0.535281 -2.033858 0.549456 11 6 0 0.121861 -1.313903 1.569678 12 1 0 -1.320607 -1.844826 -1.460966 13 1 0 -0.544846 -3.118161 0.562529 14 1 0 0.612618 -1.858509 2.376851 15 1 0 -1.701013 2.726388 0.438156 16 1 0 -2.717622 1.634544 -1.097319 17 16 0 1.632847 0.009976 -0.429556 18 8 0 0.750070 -0.853045 -1.227794 19 8 0 1.994049 1.379657 -0.594589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341374 0.000000 3 C 2.490565 1.487042 0.000000 4 C 2.975501 2.498229 1.339972 0.000000 5 H 2.668393 2.192103 3.482110 4.664257 0.000000 6 H 1.080050 2.134608 3.488887 4.055541 2.482961 7 C 2.460466 1.479388 2.505834 3.771689 1.090459 8 C 3.774793 2.511360 1.487598 2.458522 3.838593 9 H 4.056047 3.495843 2.135817 1.080606 5.604955 10 C 4.204237 2.883625 2.489055 3.658187 3.412150 11 C 3.660703 2.478159 2.866660 4.183838 2.155292 12 H 4.668650 3.488191 2.210925 2.687386 4.910523 13 H 5.277489 3.964504 3.462678 4.507206 4.306949 14 H 4.514738 3.454976 3.952969 5.261692 2.493487 15 H 1.079628 2.138079 2.778792 2.744778 3.747321 16 H 2.746046 2.788821 2.135794 1.081517 4.958966 17 S 3.642149 2.736054 3.049386 4.113988 2.800390 18 O 4.086772 2.949058 2.503705 3.444587 3.722252 19 O 3.442961 3.052088 3.649505 4.465135 3.105365 6 7 8 9 10 6 H 0.000000 7 C 2.728452 0.000000 8 C 4.645864 2.752049 0.000000 9 H 5.136080 4.641262 2.722572 0.000000 10 C 4.855683 2.419542 1.391863 4.021066 0.000000 11 C 4.031741 1.386383 2.402273 4.831192 1.411036 12 H 5.607488 3.830060 1.091858 2.504331 2.166626 13 H 5.909429 3.400503 2.160744 4.681701 1.084424 14 H 4.697430 2.155528 3.387695 5.888783 2.165131 15 H 1.801040 3.466645 4.232075 3.774015 4.902169 16 H 3.773972 4.232199 3.467569 1.803761 4.575112 17 S 4.037478 2.331071 2.950354 4.748459 3.136319 18 O 4.776963 2.878034 1.928004 3.796049 2.490997 19 O 3.646518 2.989944 4.031572 5.211872 4.399822 11 12 13 14 15 11 C 0.000000 12 H 3.398146 0.000000 13 H 2.171219 2.513508 0.000000 14 H 1.090397 4.297253 2.493633 0.000000 15 H 4.574621 4.964612 5.959106 5.489327 0.000000 16 H 4.885579 3.766949 5.483088 5.946577 2.140865 17 S 2.834196 3.636892 3.938504 3.522502 4.387077 18 O 2.903944 2.307749 3.164303 3.744772 4.647100 19 O 3.929937 4.704768 5.292946 4.606900 4.066169 16 17 18 19 16 H 0.000000 17 S 4.691664 0.000000 18 O 4.269662 1.470130 0.000000 19 O 4.745266 1.426089 2.633133 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 -1.117343 2.073956 0.946788 2 6 0 -0.777375 0.804654 0.677384 3 6 0 -1.422759 -0.005315 -0.389727 4 6 0 -2.410522 0.440652 -1.177739 5 1 0 0.819559 0.711111 2.176172 6 1 0 -0.646855 2.662337 1.720711 7 6 0 0.267913 0.105416 1.456504 8 6 0 -0.908526 -1.394279 -0.528611 9 1 0 -2.868215 -0.154374 -1.955023 10 6 0 -0.395996 -2.052170 0.585739 11 6 0 0.217145 -1.273574 1.590165 12 1 0 -1.204068 -1.948262 -1.421869 13 1 0 -0.332430 -3.134317 0.615591 14 1 0 0.748203 -1.771084 2.402217 15 1 0 -1.880333 2.616536 0.409155 16 1 0 -2.830097 1.434601 -1.102228 17 16 0 1.623761 0.117079 -0.439659 18 8 0 0.796441 -0.815897 -1.218364 19 8 0 1.890913 1.505165 -0.628284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2968550 1.0983715 0.9343843 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4316298005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.001593 -0.002575 0.008252 Ang= 1.01 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) = 0.952973276696E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043313 0.000043077 -0.000021450 2 6 0.000119313 -0.000094741 -0.000112140 3 6 0.000413902 -0.000185321 0.000094028 4 6 0.000004999 0.000018437 -0.000087887 5 1 0.000024274 0.000010478 -0.000034066 6 1 0.000007334 0.000005845 -0.000003014 7 6 -0.000510447 -0.000575944 0.000508247 8 6 -0.001127270 -0.000504435 0.000793053 9 1 -0.000000511 0.000000744 -0.000008300 10 6 -0.000311045 0.000288823 -0.000812448 11 6 0.000099719 0.000585265 0.000330795 12 1 0.000276735 0.000097019 0.000023793 13 1 0.000132284 -0.000009979 -0.000096452 14 1 0.000091603 -0.000042297 -0.000045272 15 1 -0.000007275 -0.000000316 0.000007600 16 1 -0.000008744 0.000001085 0.000004956 17 16 -0.000210791 0.000084924 -0.000654835 18 8 0.000793117 0.000316478 0.000256754 19 8 0.000169491 -0.000039143 -0.000143361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127270 RMS 0.000325084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001886535 RMS 0.000306975 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06137 0.00179 0.00930 0.01074 0.01321 Eigenvalues --- 0.01691 0.01822 0.01930 0.01992 0.02126 Eigenvalues --- 0.02392 0.02880 0.03598 0.04141 0.04440 Eigenvalues --- 0.04561 0.06635 0.07851 0.08110 0.08538 Eigenvalues --- 0.08596 0.10180 0.10452 0.10684 0.10804 Eigenvalues --- 0.10916 0.13708 0.14521 0.14882 0.15666 Eigenvalues --- 0.17936 0.19115 0.26027 0.26390 0.26848 Eigenvalues --- 0.26901 0.27283 0.27932 0.27993 0.28059 Eigenvalues --- 0.31379 0.36937 0.37427 0.39286 0.45850 Eigenvalues --- 0.50315 0.57698 0.61012 0.72789 0.75609 Eigenvalues --- 0.77272 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 D24 1 -0.75389 -0.21066 0.20072 -0.19255 0.17728 D10 R18 D17 D28 D20 1 -0.17461 0.17307 0.16716 -0.15915 0.14135 RFO step: Lambda0=3.615713159D-05 Lambda=-2.55227693D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00570108 RMS(Int)= 0.00002810 Iteration 2 RMS(Cart)= 0.00004689 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00003 0.00000 0.00000 0.00000 2.53482 R2 2.04100 0.00000 0.00000 -0.00003 -0.00003 2.04096 R3 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R4 2.81010 0.00006 0.00000 -0.00007 -0.00007 2.81003 R5 2.79564 -0.00001 0.00000 0.00009 0.00009 2.79573 R6 2.53218 0.00006 0.00000 -0.00001 -0.00001 2.53217 R7 2.81115 -0.00027 0.00000 0.00026 0.00026 2.81141 R8 2.04205 0.00001 0.00000 0.00004 0.00004 2.04209 R9 2.04377 0.00000 0.00000 0.00009 0.00009 2.04386 R10 2.06067 0.00000 0.00000 -0.00006 -0.00006 2.06061 R11 2.61988 -0.00058 0.00000 0.00165 0.00165 2.62154 R12 2.63024 -0.00058 0.00000 0.00199 0.00199 2.63223 R13 2.06331 -0.00015 0.00000 -0.00021 -0.00021 2.06310 R14 3.64340 0.00096 0.00000 -0.02065 -0.02065 3.62275 R15 2.66647 0.00030 0.00000 -0.00204 -0.00204 2.66444 R16 2.04926 0.00001 0.00000 -0.00001 -0.00001 2.04926 R17 2.06055 0.00003 0.00000 0.00004 0.00004 2.06059 R18 2.77814 -0.00043 0.00000 0.00257 0.00257 2.78071 R19 2.69492 0.00002 0.00000 0.00041 0.00041 2.69532 A1 2.15198 0.00000 0.00000 -0.00003 -0.00003 2.15194 A2 2.15875 0.00000 0.00000 0.00007 0.00007 2.15882 A3 1.97242 0.00000 0.00000 -0.00004 -0.00004 1.97238 A4 2.15262 0.00000 0.00000 0.00013 0.00013 2.15275 A5 2.11831 -0.00005 0.00000 0.00059 0.00059 2.11890 A6 2.01212 0.00005 0.00000 -0.00069 -0.00069 2.01142 A7 2.16598 0.00002 0.00000 0.00040 0.00040 2.16637 A8 2.01035 0.00001 0.00000 -0.00040 -0.00041 2.00995 A9 2.10675 -0.00003 0.00000 0.00004 0.00004 2.10679 A10 2.15552 0.00000 0.00000 0.00009 0.00009 2.15561 A11 2.15411 0.00000 0.00000 -0.00011 -0.00011 2.15400 A12 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A13 2.02916 0.00001 0.00000 -0.00016 -0.00017 2.02899 A14 2.08867 0.00002 0.00000 -0.00092 -0.00093 2.08774 A15 2.10294 0.00004 0.00000 -0.00083 -0.00084 2.10211 A16 2.08734 -0.00010 0.00000 -0.00088 -0.00088 2.08645 A17 2.04491 0.00023 0.00000 0.00079 0.00079 2.04570 A18 1.62982 -0.00008 0.00000 0.00313 0.00313 1.63296 A19 2.11162 -0.00012 0.00000 -0.00038 -0.00038 2.11125 A20 1.67356 0.00054 0.00000 -0.00048 -0.00048 1.67308 A21 1.66985 -0.00053 0.00000 -0.00102 -0.00102 1.66883 A22 2.05907 0.00030 0.00000 -0.00044 -0.00045 2.05862 A23 2.11215 -0.00019 0.00000 -0.00095 -0.00095 2.11121 A24 2.10083 -0.00010 0.00000 0.00104 0.00104 2.10187 A25 2.08993 -0.00015 0.00000 -0.00062 -0.00063 2.08931 A26 2.10342 0.00009 0.00000 -0.00034 -0.00034 2.10308 A27 2.08288 0.00005 0.00000 0.00074 0.00074 2.08362 A28 2.28243 -0.00005 0.00000 -0.00131 -0.00131 2.28112 A29 2.09270 0.00189 0.00000 0.00304 0.00304 2.09574 D1 -3.13942 -0.00005 0.00000 0.00046 0.00046 -3.13896 D2 0.02131 0.00006 0.00000 -0.00127 -0.00127 0.02004 D3 -0.00847 -0.00005 0.00000 0.00079 0.00079 -0.00768 D4 -3.13091 0.00006 0.00000 -0.00094 -0.00094 -3.13186 D5 -0.01110 -0.00013 0.00000 0.00253 0.00253 -0.00857 D6 -3.13755 -0.00005 0.00000 0.00027 0.00027 -3.13729 D7 3.11241 -0.00023 0.00000 0.00418 0.00418 3.11659 D8 -0.01404 -0.00015 0.00000 0.00191 0.00191 -0.01213 D9 -0.11899 -0.00006 0.00000 0.00128 0.00128 -0.11771 D10 2.65249 0.00012 0.00000 -0.00433 -0.00433 2.64816 D11 3.04029 0.00004 0.00000 -0.00032 -0.00032 3.03997 D12 -0.47141 0.00022 0.00000 -0.00594 -0.00594 -0.47735 D13 3.13415 0.00003 0.00000 -0.00064 -0.00064 3.13350 D14 -0.00500 0.00003 0.00000 -0.00095 -0.00095 -0.00595 D15 -0.02338 -0.00004 0.00000 0.00173 0.00173 -0.02165 D16 3.12066 -0.00005 0.00000 0.00143 0.00143 3.12209 D17 0.50920 -0.00010 0.00000 0.00268 0.00267 0.51187 D18 -2.92688 -0.00005 0.00000 0.00093 0.00093 -2.92595 D19 -1.21394 -0.00066 0.00000 0.00154 0.00154 -1.21240 D20 -2.61782 -0.00003 0.00000 0.00049 0.00049 -2.61732 D21 0.22929 0.00003 0.00000 -0.00125 -0.00125 0.22804 D22 1.94224 -0.00059 0.00000 -0.00065 -0.00065 1.94159 D23 0.48694 -0.00014 0.00000 0.00525 0.00525 0.49219 D24 -2.78189 -0.00018 0.00000 0.00332 0.00332 -2.77858 D25 -3.04059 0.00004 0.00000 -0.00047 -0.00047 -3.04106 D26 -0.02625 0.00000 0.00000 -0.00240 -0.00240 -0.02864 D27 -0.52855 0.00015 0.00000 -0.00371 -0.00370 -0.53226 D28 2.77221 0.00008 0.00000 -0.00130 -0.00130 2.77091 D29 2.91901 0.00003 0.00000 -0.00209 -0.00209 2.91692 D30 -0.06341 -0.00004 0.00000 0.00031 0.00031 -0.06310 D31 1.16936 0.00035 0.00000 -0.00050 -0.00050 1.16887 D32 -1.81306 0.00028 0.00000 0.00190 0.00190 -1.81115 D33 0.98715 -0.00045 0.00000 -0.01308 -0.01308 0.97407 D34 -1.11124 -0.00041 0.00000 -0.01261 -0.01261 -1.12384 D35 3.04211 -0.00029 0.00000 -0.01195 -0.01195 3.03016 D36 0.02273 -0.00005 0.00000 -0.00027 -0.00027 0.02246 D37 -2.99312 -0.00002 0.00000 0.00171 0.00171 -2.99141 D38 3.00622 0.00001 0.00000 -0.00285 -0.00285 3.00338 D39 -0.00963 0.00004 0.00000 -0.00086 -0.00086 -0.01049 D40 -1.84759 -0.00046 0.00000 0.00216 0.00216 -1.84544 Item Value Threshold Converged? Maximum Force 0.001887 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.032357 0.001800 NO RMS Displacement 0.005708 0.001200 NO Predicted change in Energy= 5.320917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980019 2.124584 0.974473 2 6 0 -0.723610 0.840015 0.685658 3 6 0 -1.413473 0.092741 -0.399169 4 6 0 -2.361322 0.617052 -1.187961 5 1 0 0.853934 0.614663 2.190811 6 1 0 -0.476824 2.667314 1.761053 7 6 0 0.268134 0.059443 1.457594 8 6 0 -0.991877 -1.325185 -0.557585 9 1 0 -2.851226 0.066740 -1.978469 10 6 0 -0.535960 -2.034188 0.551320 11 6 0 0.120503 -1.315250 1.571208 12 1 0 -1.315486 -1.844150 -1.461943 13 1 0 -0.546595 -3.118491 0.563236 14 1 0 0.610188 -1.859503 2.379296 15 1 0 -1.701427 2.725712 0.441786 16 1 0 -2.713231 1.635945 -1.099640 17 16 0 1.626278 0.015299 -0.429702 18 8 0 0.745751 -0.859464 -1.220108 19 8 0 1.984307 1.383886 -0.611711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341372 0.000000 3 C 2.490615 1.487003 0.000000 4 C 2.976033 2.498452 1.339968 0.000000 5 H 2.668843 2.192012 3.481599 4.664116 0.000000 6 H 1.080032 2.134572 3.488882 4.056056 2.483744 7 C 2.460915 1.479438 2.505291 3.771463 1.090429 8 C 3.774686 2.511118 1.487734 2.458667 3.837148 9 H 4.056600 3.496037 2.135884 1.080626 5.604581 10 C 4.203764 2.883453 2.489435 3.658705 3.411179 11 C 3.660560 2.478285 2.866689 4.184049 2.155549 12 H 4.668995 3.488159 2.211479 2.688188 4.908641 13 H 5.277007 3.964352 3.462616 4.507129 4.306613 14 H 4.513894 3.454682 3.953015 5.261989 2.493278 15 H 1.079601 2.138095 2.778968 2.745539 3.747730 16 H 2.746768 2.789154 2.135769 1.081565 4.959309 17 S 3.635049 2.728766 3.040891 4.103416 2.796935 18 O 4.086442 2.946047 2.498576 3.440209 3.717407 19 O 3.442650 3.051521 3.641035 4.450235 3.118266 6 7 8 9 10 6 H 0.000000 7 C 2.729109 0.000000 8 C 4.645580 2.750595 0.000000 9 H 5.136613 4.640797 2.722783 0.000000 10 C 4.855004 2.418924 1.392916 4.021715 0.000000 11 C 4.031582 1.387258 2.401925 4.831281 1.409959 12 H 5.607528 3.828214 1.091747 2.505354 2.167258 13 H 5.908906 3.400430 2.161124 4.681590 1.084420 14 H 4.696370 2.156129 3.387828 5.889136 2.164640 15 H 1.800980 3.466991 4.232254 3.774892 4.901730 16 H 3.774759 4.232416 3.467733 1.803825 4.575593 17 S 4.031828 2.325595 2.944145 4.738077 3.136571 18 O 4.777046 2.870992 1.917077 3.790938 2.482080 19 O 3.651625 2.996902 4.024881 5.194736 4.403138 11 12 13 14 15 11 C 0.000000 12 H 3.397323 0.000000 13 H 2.170876 2.513262 0.000000 14 H 1.090417 4.296926 2.494247 0.000000 15 H 4.574319 4.965559 5.958447 5.488325 0.000000 16 H 4.886003 3.767760 5.483076 5.946954 2.141807 17 S 2.835729 3.630021 3.940550 3.526725 4.379436 18 O 2.896570 2.297126 3.154944 3.738203 4.648016 19 O 3.940081 4.693799 5.296920 4.621028 4.061402 16 17 18 19 16 H 0.000000 17 S 4.680454 0.000000 18 O 4.266864 1.471489 0.000000 19 O 4.729531 1.426304 2.633778 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 -1.117022 2.066837 0.960991 2 6 0 -0.776015 0.799671 0.682997 3 6 0 -1.418545 -0.002720 -0.391481 4 6 0 -2.402755 0.449067 -1.180616 5 1 0 0.819316 0.695391 2.182650 6 1 0 -0.648214 2.649729 1.740045 7 6 0 0.269152 0.095002 1.457468 8 6 0 -0.903220 -1.390575 -0.538622 9 1 0 -2.857810 -0.140535 -1.963589 10 6 0 -0.396085 -2.056590 0.574685 11 6 0 0.214760 -1.285342 1.584652 12 1 0 -1.194936 -1.938828 -1.436527 13 1 0 -0.333737 -3.138990 0.596804 14 1 0 0.743267 -1.787625 2.395455 15 1 0 -1.879412 2.612954 0.426148 16 1 0 -2.822010 1.442814 -1.100161 17 16 0 1.619381 0.123986 -0.435792 18 8 0 0.796408 -0.815565 -1.213761 19 8 0 1.883820 1.511716 -0.632315 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949347 1.1019318 0.9367466 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5571471315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002653 0.000308 -0.000279 Ang= -0.31 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) = 0.953603066506E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005674 0.000006277 -0.000007218 2 6 -0.000039389 0.000011380 0.000007850 3 6 0.000009892 -0.000017861 0.000031993 4 6 0.000004526 0.000004220 -0.000003896 5 1 0.000003134 -0.000002866 0.000002210 6 1 -0.000002106 -0.000000192 0.000000245 7 6 0.000016240 0.000148987 -0.000076274 8 6 0.000026387 0.000011127 -0.000104850 9 1 -0.000000943 -0.000000596 -0.000000660 10 6 0.000008208 0.000002745 0.000113340 11 6 -0.000006507 -0.000102168 -0.000012638 12 1 0.000008401 0.000004938 0.000004966 13 1 0.000012976 -0.000006308 -0.000006417 14 1 0.000007866 -0.000003898 -0.000005298 15 1 0.000001778 0.000001169 -0.000000595 16 1 0.000000197 0.000002015 -0.000000687 17 16 0.000184389 -0.000037428 0.000058283 18 8 -0.000169060 -0.000017299 -0.000065954 19 8 -0.000071664 -0.000004241 0.000065598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184389 RMS 0.000051129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186929 RMS 0.000049943 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06540 0.00172 0.00983 0.01081 0.01352 Eigenvalues --- 0.01690 0.01808 0.01927 0.01991 0.02133 Eigenvalues --- 0.02391 0.02883 0.03934 0.04303 0.04458 Eigenvalues --- 0.04562 0.06659 0.07858 0.08141 0.08538 Eigenvalues --- 0.08596 0.10197 0.10450 0.10685 0.10805 Eigenvalues --- 0.10914 0.13712 0.14554 0.14883 0.15679 Eigenvalues --- 0.17936 0.19424 0.26030 0.26391 0.26848 Eigenvalues --- 0.26901 0.27284 0.27933 0.27999 0.28063 Eigenvalues --- 0.31862 0.36979 0.37430 0.39315 0.45866 Eigenvalues --- 0.50315 0.57702 0.61176 0.72775 0.75609 Eigenvalues --- 0.77271 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 R18 1 -0.75914 -0.20904 0.19706 -0.19003 0.17422 D10 D24 D17 D28 R15 1 -0.17040 0.16693 0.16341 -0.14479 -0.13636 RFO step: Lambda0=3.372519994D-07 Lambda=-1.80637590D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126995 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53482 0.00000 0.00000 0.00001 0.00001 2.53483 R2 2.04096 0.00000 0.00000 0.00000 0.00000 2.04097 R3 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R4 2.81003 -0.00004 0.00000 -0.00006 -0.00006 2.80996 R5 2.79573 -0.00003 0.00000 -0.00007 -0.00007 2.79566 R6 2.53217 0.00000 0.00000 0.00003 0.00003 2.53221 R7 2.81141 0.00002 0.00000 -0.00008 -0.00008 2.81133 R8 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R9 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04386 R10 2.06061 0.00000 0.00000 0.00002 0.00002 2.06063 R11 2.62154 0.00013 0.00000 -0.00010 -0.00010 2.62144 R12 2.63223 0.00006 0.00000 -0.00017 -0.00017 2.63206 R13 2.06310 -0.00001 0.00000 -0.00007 -0.00007 2.06303 R14 3.62275 -0.00009 0.00000 0.00157 0.00157 3.62432 R15 2.66444 0.00000 0.00000 0.00021 0.00021 2.66464 R16 2.04926 0.00001 0.00000 0.00003 0.00003 2.04929 R17 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R18 2.78071 0.00011 0.00000 -0.00006 -0.00006 2.78065 R19 2.69532 -0.00003 0.00000 0.00000 0.00000 2.69533 A1 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A2 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A3 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A4 2.15275 0.00002 0.00000 0.00004 0.00004 2.15279 A5 2.11890 0.00002 0.00000 -0.00002 -0.00002 2.11887 A6 2.01142 -0.00004 0.00000 -0.00002 -0.00002 2.01141 A7 2.16637 -0.00003 0.00000 -0.00008 -0.00008 2.16629 A8 2.00995 0.00006 0.00000 0.00016 0.00016 2.01010 A9 2.10679 -0.00003 0.00000 -0.00007 -0.00007 2.10672 A10 2.15561 0.00000 0.00000 0.00000 0.00000 2.15562 A11 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A12 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A13 2.02899 0.00000 0.00000 0.00002 0.00002 2.02901 A14 2.08774 0.00001 0.00000 0.00018 0.00018 2.08792 A15 2.10211 -0.00001 0.00000 0.00007 0.00007 2.10217 A16 2.08645 0.00000 0.00000 0.00003 0.00003 2.08648 A17 2.04570 -0.00005 0.00000 0.00003 0.00003 2.04574 A18 1.63296 0.00004 0.00000 -0.00051 -0.00051 1.63244 A19 2.11125 0.00005 0.00000 0.00021 0.00021 2.11145 A20 1.67308 -0.00009 0.00000 0.00018 0.00018 1.67327 A21 1.66883 0.00004 0.00000 -0.00059 -0.00059 1.66824 A22 2.05862 -0.00005 0.00000 0.00006 0.00006 2.05868 A23 2.11121 0.00002 0.00000 -0.00003 -0.00003 2.11118 A24 2.10187 0.00003 0.00000 -0.00013 -0.00013 2.10174 A25 2.08931 0.00001 0.00000 0.00001 0.00001 2.08931 A26 2.10308 0.00000 0.00000 0.00007 0.00007 2.10316 A27 2.08362 -0.00001 0.00000 -0.00011 -0.00011 2.08351 A28 2.28112 0.00003 0.00000 -0.00002 -0.00002 2.28110 A29 2.09574 -0.00018 0.00000 0.00032 0.00032 2.09606 D1 -3.13896 0.00001 0.00000 0.00017 0.00017 -3.13880 D2 0.02004 -0.00001 0.00000 -0.00008 -0.00008 0.01996 D3 -0.00768 0.00001 0.00000 0.00014 0.00014 -0.00754 D4 -3.13186 -0.00001 0.00000 -0.00011 -0.00011 -3.13197 D5 -0.00857 0.00002 0.00000 -0.00012 -0.00012 -0.00869 D6 -3.13729 0.00000 0.00000 -0.00047 -0.00047 -3.13776 D7 3.11659 0.00004 0.00000 0.00011 0.00011 3.11670 D8 -0.01213 0.00003 0.00000 -0.00024 -0.00024 -0.01237 D9 -0.11771 0.00001 0.00000 0.00010 0.00010 -0.11761 D10 2.64816 0.00001 0.00000 0.00086 0.00086 2.64902 D11 3.03997 -0.00001 0.00000 -0.00013 -0.00013 3.03983 D12 -0.47735 -0.00002 0.00000 0.00063 0.00063 -0.47672 D13 3.13350 -0.00001 0.00000 -0.00014 -0.00014 3.13336 D14 -0.00595 -0.00001 0.00000 -0.00019 -0.00019 -0.00614 D15 -0.02165 0.00001 0.00000 0.00023 0.00023 -0.02142 D16 3.12209 0.00001 0.00000 0.00018 0.00018 3.12227 D17 0.51187 0.00000 0.00000 -0.00025 -0.00025 0.51163 D18 -2.92595 0.00003 0.00000 0.00077 0.00077 -2.92518 D19 -1.21240 0.00009 0.00000 -0.00016 -0.00016 -1.21256 D20 -2.61732 -0.00002 0.00000 -0.00058 -0.00058 -2.61791 D21 0.22804 0.00001 0.00000 0.00043 0.00043 0.22848 D22 1.94159 0.00007 0.00000 -0.00050 -0.00050 1.94109 D23 0.49219 0.00000 0.00000 -0.00056 -0.00056 0.49163 D24 -2.77858 0.00000 0.00000 -0.00088 -0.00088 -2.77946 D25 -3.04106 0.00000 0.00000 0.00022 0.00022 -3.04084 D26 -0.02864 0.00000 0.00000 -0.00010 -0.00010 -0.02874 D27 -0.53226 0.00000 0.00000 0.00037 0.00037 -0.53189 D28 2.77091 0.00002 0.00000 0.00106 0.00106 2.77197 D29 2.91692 -0.00001 0.00000 -0.00066 -0.00066 2.91627 D30 -0.06310 0.00001 0.00000 0.00003 0.00003 -0.06307 D31 1.16887 -0.00001 0.00000 -0.00012 -0.00012 1.16875 D32 -1.81115 0.00001 0.00000 0.00057 0.00057 -1.81058 D33 0.97407 0.00015 0.00000 0.00317 0.00317 0.97724 D34 -1.12384 0.00015 0.00000 0.00320 0.00320 -1.12065 D35 3.03016 0.00011 0.00000 0.00306 0.00306 3.03322 D36 0.02246 0.00002 0.00000 0.00008 0.00008 0.02254 D37 -2.99141 0.00002 0.00000 0.00039 0.00039 -2.99102 D38 3.00338 0.00000 0.00000 -0.00059 -0.00059 3.00278 D39 -0.01049 0.00000 0.00000 -0.00029 -0.00029 -0.01078 D40 -1.84544 0.00019 0.00000 0.00227 0.00227 -1.84316 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.008893 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-7.345604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979949 2.124884 0.973852 2 6 0 -0.723922 0.840136 0.685480 3 6 0 -1.414054 0.092616 -0.398958 4 6 0 -2.361950 0.616905 -1.187740 5 1 0 0.854012 0.615095 2.190256 6 1 0 -0.476406 2.667797 1.760085 7 6 0 0.267898 0.059714 1.457397 8 6 0 -0.992530 -1.325282 -0.557434 9 1 0 -2.852018 0.066511 -1.978084 10 6 0 -0.535940 -2.034109 0.551192 11 6 0 0.120800 -1.314993 1.570926 12 1 0 -1.315829 -1.844096 -1.461946 13 1 0 -0.545649 -3.118440 0.562823 14 1 0 0.611263 -1.859275 2.378531 15 1 0 -1.701337 2.725979 0.441103 16 1 0 -2.713755 1.635839 -1.099533 17 16 0 1.627655 0.013409 -0.429662 18 8 0 0.745265 -0.858447 -1.221139 19 8 0 1.984492 1.382921 -0.607006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341374 0.000000 3 C 2.490616 1.486969 0.000000 4 C 2.975972 2.498384 1.339986 0.000000 5 H 2.668804 2.192001 3.481542 4.664040 0.000000 6 H 1.080034 2.134569 3.488870 4.055997 2.483676 7 C 2.460867 1.479399 2.505215 3.771381 1.090440 8 C 3.774737 2.511179 1.487693 2.458594 3.837262 9 H 4.056534 3.495978 2.135898 1.080622 5.604521 10 C 4.203927 2.883514 2.489342 3.658698 3.411272 11 C 3.660723 2.478336 2.866632 4.184078 2.155553 12 H 4.668911 3.488107 2.211434 2.688137 4.908605 13 H 5.277311 3.964486 3.462662 4.507352 4.306608 14 H 4.514266 3.454845 3.953003 5.262105 2.493367 15 H 1.079600 2.138098 2.778999 2.745493 3.747689 16 H 2.746666 2.789060 2.135783 1.081562 4.959193 17 S 3.637001 2.730738 3.042895 4.105586 2.797234 18 O 4.085905 2.945996 2.498632 3.439850 3.717629 19 O 3.440571 3.049695 3.641193 4.451470 3.113232 6 7 8 9 10 6 H 0.000000 7 C 2.729049 0.000000 8 C 4.645638 2.750716 0.000000 9 H 5.136548 4.640739 2.722688 0.000000 10 C 4.855192 2.418979 1.392825 4.021698 0.000000 11 C 4.031755 1.387208 2.401984 4.831322 1.410069 12 H 5.607432 3.828217 1.091711 2.505333 2.167269 13 H 5.909211 3.400410 2.161041 4.681822 1.084437 14 H 4.696795 2.156132 3.387800 5.889232 2.164673 15 H 1.800987 3.466945 4.232280 3.774825 4.901908 16 H 3.774664 4.232295 3.467669 1.803818 4.575619 17 S 4.033341 2.326386 2.945129 4.740032 3.136168 18 O 4.776461 2.871490 1.917908 3.790641 2.482907 19 O 3.648293 2.993214 4.024857 5.196597 4.401147 11 12 13 14 15 11 C 0.000000 12 H 3.397376 0.000000 13 H 2.170910 2.513328 0.000000 14 H 1.090423 4.296879 2.494141 0.000000 15 H 4.574509 4.965460 5.958831 5.488743 0.000000 16 H 4.886048 3.767690 5.483365 5.947142 2.141718 17 S 2.835069 3.630431 3.939132 3.525045 4.381604 18 O 2.897244 2.297303 3.155400 3.738614 4.647260 19 O 3.936429 4.694324 5.294560 4.616386 4.060501 16 17 18 19 16 H 0.000000 17 S 4.682825 0.000000 18 O 4.266272 1.471455 0.000000 19 O 4.730758 1.426305 2.633738 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 -1.119371 2.067263 0.957764 2 6 0 -0.777034 0.799967 0.681986 3 6 0 -1.419599 -0.005453 -0.390154 4 6 0 -2.405306 0.443479 -1.179080 5 1 0 0.820256 0.700969 2.179895 6 1 0 -0.650387 2.652371 1.735051 7 6 0 0.270027 0.098353 1.456596 8 6 0 -0.902342 -1.392728 -0.535555 9 1 0 -2.860354 -0.148211 -1.960475 10 6 0 -0.392454 -2.055896 0.578081 11 6 0 0.218424 -1.281840 1.586028 12 1 0 -1.193769 -1.942747 -1.432428 13 1 0 -0.327486 -3.138129 0.601640 14 1 0 0.749260 -1.781943 2.396665 15 1 0 -1.883093 2.611282 0.422687 16 1 0 -2.825922 1.436758 -1.099983 17 16 0 1.620157 0.124248 -0.437751 18 8 0 0.795832 -0.815102 -1.214468 19 8 0 1.881032 1.512952 -0.632160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953969 1.1016822 0.9365131 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5579312791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000747 -0.000366 -0.000678 Ang= 0.12 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) = 0.953547981965E-02 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002130 0.000000497 -0.000001715 2 6 0.000006168 -0.000003769 -0.000007853 3 6 0.000004810 0.000002671 -0.000012073 4 6 -0.000001951 -0.000000152 0.000003500 5 1 -0.000000851 0.000001706 0.000000489 6 1 0.000001025 0.000000166 -0.000000456 7 6 -0.000000243 -0.000002833 0.000019585 8 6 -0.000025866 0.000009657 0.000001057 9 1 0.000000562 0.000000332 -0.000000358 10 6 0.000023654 -0.000000219 0.000017124 11 6 -0.000005603 -0.000026855 -0.000010227 12 1 -0.000006375 -0.000008794 0.000004520 13 1 -0.000002456 -0.000000050 0.000004970 14 1 -0.000001179 -0.000000999 0.000000740 15 1 0.000000020 0.000000075 -0.000000157 16 1 0.000000082 -0.000000077 -0.000000132 17 16 -0.000040845 0.000027931 0.000054555 18 8 0.000016249 -0.000008618 -0.000049357 19 8 0.000030669 0.000009333 -0.000024210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054555 RMS 0.000015200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071422 RMS 0.000013246 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06121 0.00122 0.00780 0.01060 0.01272 Eigenvalues --- 0.01684 0.01812 0.01924 0.01989 0.02127 Eigenvalues --- 0.02461 0.02884 0.04034 0.04415 0.04555 Eigenvalues --- 0.05135 0.06664 0.07857 0.08387 0.08543 Eigenvalues --- 0.08596 0.10207 0.10451 0.10685 0.10806 Eigenvalues --- 0.10915 0.13716 0.14579 0.14884 0.15688 Eigenvalues --- 0.17938 0.19918 0.26032 0.26395 0.26848 Eigenvalues --- 0.26901 0.27283 0.27933 0.28007 0.28066 Eigenvalues --- 0.31995 0.37009 0.37427 0.39337 0.45867 Eigenvalues --- 0.50309 0.57720 0.61281 0.72733 0.75607 Eigenvalues --- 0.77266 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 D10 1 -0.76604 -0.20714 0.19496 -0.18678 -0.16944 R18 D24 D17 D28 R15 1 0.16603 0.16319 0.16016 -0.13936 -0.13130 RFO step: Lambda0=4.525785288D-09 Lambda=-2.10928845D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146064 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R2 2.04097 0.00000 0.00000 0.00001 0.00001 2.04097 R3 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R4 2.80996 0.00001 0.00000 0.00003 0.00003 2.80999 R5 2.79566 0.00001 0.00000 0.00006 0.00006 2.79571 R6 2.53221 0.00000 0.00000 -0.00002 -0.00002 2.53219 R7 2.81133 -0.00001 0.00000 0.00001 0.00001 2.81134 R8 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R9 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R10 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R11 2.62144 0.00000 0.00000 0.00009 0.00009 2.62153 R12 2.63206 0.00003 0.00000 0.00011 0.00011 2.63217 R13 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R14 3.62432 0.00002 0.00000 -0.00075 -0.00075 3.62357 R15 2.66464 -0.00002 0.00000 -0.00015 -0.00015 2.66449 R16 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R17 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R18 2.78065 0.00003 0.00000 0.00014 0.00014 2.78079 R19 2.69533 0.00002 0.00000 0.00001 0.00001 2.69534 A1 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A2 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A3 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A4 2.15279 0.00000 0.00000 -0.00004 -0.00004 2.15276 A5 2.11887 -0.00001 0.00000 0.00002 0.00002 2.11889 A6 2.01141 0.00001 0.00000 0.00002 0.00002 2.01142 A7 2.16629 0.00001 0.00000 0.00005 0.00005 2.16634 A8 2.01010 -0.00002 0.00000 -0.00010 -0.00010 2.01000 A9 2.10672 0.00001 0.00000 0.00005 0.00005 2.10677 A10 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A11 2.15400 0.00000 0.00000 0.00001 0.00001 2.15400 A12 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A13 2.02901 0.00000 0.00000 -0.00004 -0.00004 2.02897 A14 2.08792 0.00000 0.00000 0.00008 0.00008 2.08800 A15 2.10217 0.00000 0.00000 -0.00004 -0.00004 2.10213 A16 2.08648 0.00000 0.00000 -0.00024 -0.00024 2.08625 A17 2.04574 0.00001 0.00000 0.00019 0.00019 2.04593 A18 1.63244 -0.00003 0.00000 0.00002 0.00002 1.63246 A19 2.11145 -0.00002 0.00000 -0.00010 -0.00010 2.11135 A20 1.67327 0.00002 0.00000 0.00063 0.00063 1.67389 A21 1.66824 0.00001 0.00000 -0.00019 -0.00019 1.66805 A22 2.05868 0.00001 0.00000 0.00000 0.00000 2.05869 A23 2.11118 0.00000 0.00000 -0.00002 -0.00002 2.11116 A24 2.10174 -0.00001 0.00000 0.00002 0.00002 2.10176 A25 2.08931 -0.00001 0.00000 -0.00003 -0.00003 2.08929 A26 2.10316 0.00000 0.00000 -0.00003 -0.00003 2.10312 A27 2.08351 0.00000 0.00000 0.00006 0.00006 2.08357 A28 2.28110 -0.00001 0.00000 0.00003 0.00003 2.28113 A29 2.09606 -0.00003 0.00000 -0.00011 -0.00011 2.09594 D1 -3.13880 0.00000 0.00000 0.00003 0.00003 -3.13876 D2 0.01996 0.00000 0.00000 -0.00016 -0.00016 0.01980 D3 -0.00754 0.00000 0.00000 0.00001 0.00001 -0.00753 D4 -3.13197 0.00000 0.00000 -0.00018 -0.00018 -3.13215 D5 -0.00869 -0.00001 0.00000 -0.00234 -0.00234 -0.01103 D6 -3.13776 0.00000 0.00000 -0.00203 -0.00203 -3.13979 D7 3.11670 -0.00001 0.00000 -0.00216 -0.00216 3.11455 D8 -0.01237 -0.00001 0.00000 -0.00185 -0.00185 -0.01421 D9 -0.11761 0.00000 0.00000 0.00131 0.00131 -0.11631 D10 2.64902 0.00000 0.00000 0.00128 0.00128 2.65030 D11 3.03983 0.00000 0.00000 0.00113 0.00113 3.04096 D12 -0.47672 0.00001 0.00000 0.00111 0.00111 -0.47562 D13 3.13336 0.00000 0.00000 0.00003 0.00003 3.13339 D14 -0.00614 0.00000 0.00000 0.00001 0.00001 -0.00613 D15 -0.02142 0.00000 0.00000 -0.00029 -0.00029 -0.02171 D16 3.12227 0.00000 0.00000 -0.00032 -0.00032 3.12195 D17 0.51163 0.00000 0.00000 0.00162 0.00162 0.51324 D18 -2.92518 -0.00001 0.00000 0.00109 0.00109 -2.92408 D19 -1.21256 -0.00001 0.00000 0.00092 0.00092 -1.21165 D20 -2.61791 0.00000 0.00000 0.00191 0.00191 -2.61599 D21 0.22848 0.00000 0.00000 0.00139 0.00139 0.22987 D22 1.94109 -0.00001 0.00000 0.00121 0.00121 1.94230 D23 0.49163 0.00000 0.00000 0.00005 0.00005 0.49168 D24 -2.77946 -0.00001 0.00000 0.00001 0.00001 -2.77945 D25 -3.04084 0.00000 0.00000 0.00003 0.00003 -3.04081 D26 -0.02874 0.00000 0.00000 -0.00001 -0.00001 -0.02875 D27 -0.53189 0.00001 0.00000 -0.00050 -0.00050 -0.53238 D28 2.77197 0.00000 0.00000 -0.00052 -0.00052 2.77145 D29 2.91627 0.00000 0.00000 0.00000 0.00000 2.91626 D30 -0.06307 0.00000 0.00000 -0.00002 -0.00002 -0.06309 D31 1.16875 -0.00002 0.00000 -0.00015 -0.00015 1.16860 D32 -1.81058 -0.00002 0.00000 -0.00017 -0.00017 -1.81075 D33 0.97724 -0.00003 0.00000 0.00103 0.00103 0.97828 D34 -1.12065 -0.00003 0.00000 0.00119 0.00119 -1.11946 D35 3.03322 -0.00002 0.00000 0.00121 0.00121 3.03443 D36 0.02254 -0.00001 0.00000 -0.00034 -0.00034 0.02220 D37 -2.99102 -0.00001 0.00000 -0.00030 -0.00030 -2.99132 D38 3.00278 -0.00001 0.00000 -0.00032 -0.00032 3.00246 D39 -0.01078 0.00000 0.00000 -0.00028 -0.00028 -0.01106 D40 -1.84316 -0.00007 0.00000 -0.00321 -0.00321 -1.84637 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004343 0.001800 NO RMS Displacement 0.001461 0.001200 NO Predicted change in Energy=-1.032011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978863 2.125284 0.972603 2 6 0 -0.723789 0.840138 0.685155 3 6 0 -1.414295 0.092473 -0.398968 4 6 0 -2.363399 0.616207 -1.186647 5 1 0 0.853015 0.614706 2.191058 6 1 0 -0.475055 2.668339 1.758573 7 6 0 0.267414 0.059474 1.457676 8 6 0 -0.991865 -1.325090 -0.558084 9 1 0 -2.853719 0.065671 -1.976735 10 6 0 -0.535772 -2.034187 0.550648 11 6 0 0.120180 -1.315288 1.570933 12 1 0 -1.314498 -1.843794 -1.462899 13 1 0 -0.545294 -3.118524 0.561939 14 1 0 0.610052 -1.859654 2.378840 15 1 0 -1.699651 2.726595 0.439283 16 1 0 -2.716054 1.634782 -1.097711 17 16 0 1.627570 0.014040 -0.428497 18 8 0 0.745359 -0.856973 -1.221239 19 8 0 1.986708 1.382963 -0.605783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341376 0.000000 3 C 2.490609 1.486985 0.000000 4 C 2.976007 2.498421 1.339975 0.000000 5 H 2.668756 2.192003 3.481618 4.664141 0.000000 6 H 1.080037 2.134576 3.488875 4.056034 2.483591 7 C 2.460909 1.479428 2.505267 3.771415 1.090441 8 C 3.774686 2.511119 1.487699 2.458623 3.837209 9 H 4.056561 3.496006 2.135885 1.080622 5.604625 10 C 4.204233 2.883607 2.489228 3.658279 3.411203 11 C 3.661069 2.478456 2.866516 4.183668 2.155569 12 H 4.668823 3.488060 2.211569 2.688515 4.908538 13 H 5.277703 3.964599 3.462514 4.506802 4.306542 14 H 4.514631 3.454936 3.952848 5.261558 2.493342 15 H 1.079602 2.138102 2.778973 2.745533 3.747652 16 H 2.746748 2.789120 2.135775 1.081559 4.959315 17 S 3.635097 2.729752 3.043019 4.106729 2.796928 18 O 4.084084 2.944982 2.498336 3.440324 3.717688 19 O 3.440488 3.050898 3.643482 4.455194 3.114129 6 7 8 9 10 6 H 0.000000 7 C 2.729099 0.000000 8 C 4.645586 2.750652 0.000000 9 H 5.136580 4.640763 2.722735 0.000000 10 C 4.855566 2.418930 1.392885 4.021187 0.000000 11 C 4.032220 1.387254 2.401968 4.830845 1.409989 12 H 5.607307 3.828137 1.091712 2.505850 2.167265 13 H 5.909708 3.400369 2.161084 4.681109 1.084437 14 H 4.697331 2.156154 3.387835 5.888601 2.164639 15 H 1.800987 3.466988 4.232240 3.774856 4.902251 16 H 3.774742 4.232337 3.467689 1.803814 4.575156 17 S 4.031082 2.325884 2.944741 4.741482 3.135922 18 O 4.774570 2.871392 1.917513 3.791491 2.483287 19 O 3.647280 2.994238 4.025882 5.200433 4.401949 11 12 13 14 15 11 C 0.000000 12 H 3.397316 0.000000 13 H 2.170849 2.513281 0.000000 14 H 1.090424 4.296872 2.494135 0.000000 15 H 4.574847 4.965390 5.959278 5.489107 0.000000 16 H 4.885569 3.768051 5.482750 5.946467 2.141841 17 S 2.834970 3.630055 3.938941 3.525226 4.379657 18 O 2.897779 2.296786 3.155967 3.739552 4.645144 19 O 3.937331 4.695165 5.295092 4.617113 4.060388 16 17 18 19 16 H 0.000000 17 S 4.684199 0.000000 18 O 4.266788 1.471529 0.000000 19 O 4.735122 1.426311 2.633828 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 -1.112332 2.070491 0.957017 2 6 0 -0.774481 0.801842 0.681926 3 6 0 -1.420175 -0.001963 -0.389569 4 6 0 -2.406276 0.449033 -1.176805 5 1 0 0.822283 0.698027 2.180072 6 1 0 -0.641086 2.654456 1.733801 7 6 0 0.270527 0.097102 1.456527 8 6 0 -0.905856 -1.390233 -0.535970 9 1 0 -2.863593 -0.141552 -1.957711 10 6 0 -0.397605 -2.055122 0.577462 11 6 0 0.215151 -1.283019 1.585657 12 1 0 -1.198610 -1.939274 -1.433013 13 1 0 -0.335352 -3.137523 0.600596 14 1 0 0.744511 -1.784705 2.396282 15 1 0 -1.874308 2.616836 0.421816 16 1 0 -2.824993 1.443029 -1.096688 17 16 0 1.620003 0.120356 -0.437703 18 8 0 0.792833 -0.815898 -1.215273 19 8 0 1.886840 1.507926 -0.632148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958289 1.1014956 0.9362567 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5539899708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000089 -0.000187 0.001339 Ang= -0.16 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) = 0.953544604289E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000019 0.000000319 0.000000397 2 6 -0.000009126 -0.000007050 0.000010442 3 6 -0.000002095 0.000010569 0.000001599 4 6 0.000002319 0.000001228 -0.000001445 5 1 -0.000002310 -0.000000616 0.000004603 6 1 -0.000000626 -0.000000008 0.000000428 7 6 0.000007879 0.000042706 -0.000024943 8 6 0.000005737 0.000024383 -0.000036681 9 1 -0.000000141 -0.000000115 0.000000088 10 6 0.000043778 -0.000015220 0.000019551 11 6 -0.000003904 -0.000033970 -0.000008072 12 1 -0.000016848 0.000002572 0.000001179 13 1 -0.000007070 -0.000000798 0.000003904 14 1 -0.000003374 0.000000631 0.000002612 15 1 0.000000487 0.000000465 -0.000000536 16 1 0.000000540 0.000000385 -0.000000838 17 16 0.000034336 0.000026626 0.000011142 18 8 -0.000036181 -0.000048753 0.000004044 19 8 -0.000013417 -0.000003354 0.000012527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048753 RMS 0.000016267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040078 RMS 0.000011504 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06067 0.00106 0.01019 0.01114 0.01271 Eigenvalues --- 0.01683 0.01815 0.01922 0.01997 0.02121 Eigenvalues --- 0.02518 0.02891 0.03997 0.04413 0.04549 Eigenvalues --- 0.05102 0.06660 0.07857 0.08432 0.08546 Eigenvalues --- 0.08595 0.10208 0.10452 0.10685 0.10806 Eigenvalues --- 0.10916 0.13713 0.14593 0.14884 0.15694 Eigenvalues --- 0.17937 0.20051 0.26033 0.26397 0.26848 Eigenvalues --- 0.26901 0.27283 0.27933 0.28010 0.28068 Eigenvalues --- 0.32155 0.37035 0.37413 0.39354 0.45858 Eigenvalues --- 0.50304 0.57724 0.61377 0.72716 0.75606 Eigenvalues --- 0.77264 Eigenvectors required to have negative eigenvalues: R14 D23 D12 D27 D17 1 -0.77088 0.19425 -0.19398 -0.19241 0.17723 R18 D24 D10 D20 R15 1 0.17504 0.15714 -0.15166 0.14402 -0.13814 RFO step: Lambda0=3.377055496D-08 Lambda=-1.18086321D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083903 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R2 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R3 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R4 2.80999 -0.00001 0.00000 -0.00002 -0.00002 2.80997 R5 2.79571 -0.00001 0.00000 -0.00004 -0.00004 2.79568 R6 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R7 2.81134 0.00001 0.00000 -0.00002 -0.00002 2.81133 R8 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R9 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R10 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R11 2.62153 0.00004 0.00000 -0.00001 -0.00001 2.62152 R12 2.63217 0.00003 0.00000 -0.00003 -0.00003 2.63214 R13 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R14 3.62357 -0.00003 0.00000 0.00055 0.00055 3.62413 R15 2.66449 -0.00001 0.00000 0.00005 0.00005 2.66454 R16 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R17 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R18 2.78079 0.00004 0.00000 -0.00001 -0.00001 2.78077 R19 2.69534 -0.00001 0.00000 0.00000 0.00000 2.69534 A1 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A2 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A3 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A4 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A5 2.11889 0.00000 0.00000 -0.00002 -0.00002 2.11887 A6 2.01142 0.00000 0.00000 0.00001 0.00001 2.01143 A7 2.16634 0.00000 0.00000 -0.00004 -0.00004 2.16630 A8 2.01000 0.00000 0.00000 0.00006 0.00006 2.01007 A9 2.10677 0.00000 0.00000 -0.00002 -0.00002 2.10674 A10 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A11 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A12 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A13 2.02897 0.00000 0.00000 0.00002 0.00002 2.02899 A14 2.08800 0.00000 0.00000 -0.00001 -0.00001 2.08798 A15 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A16 2.08625 0.00001 0.00000 0.00018 0.00018 2.08642 A17 2.04593 -0.00001 0.00000 -0.00013 -0.00013 2.04580 A18 1.63246 0.00001 0.00000 -0.00002 -0.00002 1.63244 A19 2.11135 0.00001 0.00000 0.00001 0.00001 2.11136 A20 1.67389 -0.00003 0.00000 -0.00048 -0.00048 1.67342 A21 1.66805 0.00002 0.00000 0.00030 0.00030 1.66835 A22 2.05869 -0.00001 0.00000 0.00002 0.00002 2.05871 A23 2.11116 0.00001 0.00000 0.00001 0.00001 2.11117 A24 2.10176 0.00001 0.00000 -0.00001 -0.00001 2.10176 A25 2.08929 0.00000 0.00000 0.00002 0.00002 2.08930 A26 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A27 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A28 2.28113 0.00001 0.00000 -0.00003 -0.00003 2.28110 A29 2.09594 -0.00004 0.00000 -0.00007 -0.00007 2.09587 D1 -3.13876 0.00000 0.00000 0.00001 0.00001 -3.13875 D2 0.01980 0.00000 0.00000 0.00004 0.00004 0.01984 D3 -0.00753 0.00000 0.00000 0.00003 0.00003 -0.00751 D4 -3.13215 0.00000 0.00000 0.00005 0.00005 -3.13210 D5 -0.01103 0.00001 0.00000 0.00123 0.00123 -0.00980 D6 -3.13979 0.00000 0.00000 0.00108 0.00108 -3.13870 D7 3.11455 0.00001 0.00000 0.00120 0.00120 3.11575 D8 -0.01421 0.00001 0.00000 0.00106 0.00106 -0.01316 D9 -0.11631 0.00000 0.00000 -0.00054 -0.00054 -0.11684 D10 2.65030 0.00000 0.00000 -0.00054 -0.00054 2.64975 D11 3.04096 0.00000 0.00000 -0.00051 -0.00051 3.04045 D12 -0.47562 -0.00001 0.00000 -0.00052 -0.00052 -0.47614 D13 3.13339 0.00000 0.00000 -0.00002 -0.00002 3.13337 D14 -0.00613 0.00000 0.00000 0.00002 0.00002 -0.00612 D15 -0.02171 0.00000 0.00000 0.00014 0.00014 -0.02157 D16 3.12195 0.00000 0.00000 0.00017 0.00017 3.12212 D17 0.51324 -0.00001 0.00000 -0.00107 -0.00107 0.51217 D18 -2.92408 0.00000 0.00000 -0.00085 -0.00085 -2.92493 D19 -1.21165 0.00002 0.00000 -0.00053 -0.00053 -1.21218 D20 -2.61599 -0.00001 0.00000 -0.00121 -0.00121 -2.61720 D21 0.22987 0.00000 0.00000 -0.00099 -0.00099 0.22888 D22 1.94230 0.00002 0.00000 -0.00067 -0.00067 1.94163 D23 0.49168 0.00000 0.00000 -0.00012 -0.00012 0.49156 D24 -2.77945 0.00001 0.00000 -0.00002 -0.00002 -2.77947 D25 -3.04081 0.00000 0.00000 -0.00012 -0.00012 -3.04093 D26 -0.02875 0.00000 0.00000 -0.00002 -0.00002 -0.02877 D27 -0.53238 0.00000 0.00000 0.00046 0.00046 -0.53193 D28 2.77145 0.00000 0.00000 0.00028 0.00028 2.77173 D29 2.91626 0.00000 0.00000 0.00025 0.00025 2.91651 D30 -0.06309 0.00000 0.00000 0.00007 0.00007 -0.06302 D31 1.16860 0.00000 0.00000 0.00019 0.00019 1.16878 D32 -1.81075 0.00000 0.00000 0.00001 0.00001 -1.81075 D33 0.97828 0.00001 0.00000 -0.00084 -0.00084 0.97743 D34 -1.11946 0.00001 0.00000 -0.00096 -0.00096 -1.12042 D35 3.03443 0.00000 0.00000 -0.00094 -0.00094 3.03350 D36 0.02220 0.00000 0.00000 0.00014 0.00014 0.02234 D37 -2.99132 0.00000 0.00000 0.00004 0.00004 -2.99128 D38 3.00246 0.00001 0.00000 0.00032 0.00032 3.00278 D39 -0.01106 0.00000 0.00000 0.00022 0.00022 -0.01084 D40 -1.84637 0.00003 0.00000 0.00148 0.00148 -1.84489 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002589 0.001800 NO RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-4.215783D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979420 2.125053 0.973282 2 6 0 -0.723874 0.840101 0.685374 3 6 0 -1.414142 0.092542 -0.398959 4 6 0 -2.362534 0.616622 -1.187276 5 1 0 0.853413 0.614868 2.190794 6 1 0 -0.475770 2.668027 1.759407 7 6 0 0.267636 0.059571 1.457599 8 6 0 -0.992266 -1.325219 -0.557704 9 1 0 -2.852699 0.066189 -1.977534 10 6 0 -0.535773 -2.034189 0.550925 11 6 0 0.120564 -1.315195 1.570929 12 1 0 -1.315447 -1.844020 -1.462268 13 1 0 -0.545440 -3.118524 0.562408 14 1 0 0.610749 -1.859510 2.378681 15 1 0 -1.700482 2.726268 0.440226 16 1 0 -2.714684 1.635410 -1.098755 17 16 0 1.627436 0.013919 -0.429068 18 8 0 0.745374 -0.857842 -1.221139 19 8 0 1.985405 1.383094 -0.606778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341378 0.000000 3 C 2.490608 1.486974 0.000000 4 C 2.975967 2.498393 1.339982 0.000000 5 H 2.668758 2.191997 3.481587 4.664084 0.000000 6 H 1.080036 2.134576 3.488869 4.055994 2.483603 7 C 2.460880 1.479410 2.505249 3.771401 1.090442 8 C 3.774713 2.511153 1.487691 2.458605 3.837279 9 H 4.056527 3.495986 2.135893 1.080623 5.604576 10 C 4.204105 2.883575 2.489336 3.658578 3.411233 11 C 3.660936 2.478424 2.866619 4.183944 2.155561 12 H 4.668871 3.488099 2.211479 2.688265 4.908660 13 H 5.277523 3.964552 3.462631 4.507165 4.306581 14 H 4.514479 3.454911 3.952970 5.261909 2.493338 15 H 1.079601 2.138103 2.778981 2.745484 3.747650 16 H 2.746676 2.789078 2.135782 1.081561 4.959229 17 S 3.635818 2.730059 3.042743 4.105849 2.797129 18 O 4.085102 2.945589 2.498543 3.440099 3.717772 19 O 3.440535 3.050359 3.642201 4.452980 3.114158 6 7 8 9 10 6 H 0.000000 7 C 2.729063 0.000000 8 C 4.645620 2.750717 0.000000 9 H 5.136544 4.640763 2.722709 0.000000 10 C 4.855395 2.418957 1.392869 4.021547 0.000000 11 C 4.032021 1.387247 2.401993 4.831160 1.410014 12 H 5.607389 3.828242 1.091713 2.505502 2.167257 13 H 5.909470 3.400404 2.161076 4.681575 1.084439 14 H 4.697086 2.156151 3.387843 5.889006 2.164652 15 H 1.800986 3.466960 4.232255 3.774810 4.902117 16 H 3.774669 4.232310 3.467676 1.803816 4.575484 17 S 4.032021 2.326082 2.944940 4.740474 3.136018 18 O 4.775625 2.871501 1.917805 3.791055 2.483010 19 O 3.647912 2.994010 4.025405 5.198121 4.401640 11 12 13 14 15 11 C 0.000000 12 H 3.397362 0.000000 13 H 2.170869 2.513281 0.000000 14 H 1.090423 4.296901 2.494140 0.000000 15 H 4.574727 4.965408 5.959081 5.488967 0.000000 16 H 4.885889 3.767816 5.483153 5.946892 2.141738 17 S 2.834995 3.630427 3.939113 3.525173 4.380360 18 O 2.897448 2.297318 3.155617 3.739006 4.646309 19 O 3.937106 4.694864 5.294972 4.617046 4.060307 16 17 18 19 16 H 0.000000 17 S 4.683131 0.000000 18 O 4.266530 1.471522 0.000000 19 O 4.732498 1.426311 2.633801 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 -1.115791 2.068710 0.957758 2 6 0 -0.775739 0.800763 0.682130 3 6 0 -1.419810 -0.003614 -0.389897 4 6 0 -2.405566 0.446591 -1.178030 5 1 0 0.821147 0.699048 2.180283 6 1 0 -0.645707 2.653091 1.734931 7 6 0 0.270238 0.097431 1.456667 8 6 0 -0.904168 -1.391419 -0.535954 9 1 0 -2.861714 -0.144368 -1.959337 10 6 0 -0.395015 -2.055649 0.577440 11 6 0 0.216787 -1.282772 1.585656 12 1 0 -1.196456 -1.940847 -1.432912 13 1 0 -0.331497 -3.137977 0.600634 14 1 0 0.746851 -1.783810 2.396221 15 1 0 -1.878574 2.614024 0.422657 16 1 0 -2.825119 1.440270 -1.098327 17 16 0 1.619945 0.122470 -0.437619 18 8 0 0.794449 -0.815483 -1.214907 19 8 0 1.883843 1.510583 -0.632202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955300 1.1016495 0.9364229 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5555565542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000101 -0.000665 Ang= -0.08 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) = 0.953540228443E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000215 -0.000000117 0.000000281 2 6 -0.000001447 -0.000000235 0.000000482 3 6 -0.000000001 0.000001767 -0.000000970 4 6 0.000000774 0.000000328 -0.000000416 5 1 0.000000058 0.000000009 0.000000282 6 1 -0.000000030 0.000000004 -0.000000007 7 6 0.000001622 0.000006997 -0.000002704 8 6 -0.000001253 0.000003122 -0.000004618 9 1 0.000000021 0.000000002 -0.000000016 10 6 0.000008985 -0.000002456 0.000005931 11 6 -0.000001184 -0.000008020 -0.000002037 12 1 -0.000002441 -0.000000870 0.000000558 13 1 -0.000001319 -0.000000186 0.000000988 14 1 -0.000000795 0.000000041 0.000000491 15 1 0.000000087 0.000000068 -0.000000084 16 1 0.000000119 0.000000070 -0.000000145 17 16 0.000003578 0.000003617 0.000009031 18 8 -0.000006805 -0.000004661 -0.000007110 19 8 0.000000247 0.000000522 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009031 RMS 0.000003044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011364 RMS 0.000002238 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06026 0.00084 0.01022 0.01100 0.01238 Eigenvalues --- 0.01681 0.01821 0.01919 0.01989 0.02104 Eigenvalues --- 0.02482 0.02892 0.04004 0.04410 0.04548 Eigenvalues --- 0.05160 0.06674 0.07855 0.08443 0.08547 Eigenvalues --- 0.08595 0.10208 0.10452 0.10686 0.10807 Eigenvalues --- 0.10916 0.13713 0.14606 0.14884 0.15698 Eigenvalues --- 0.17939 0.20178 0.26034 0.26399 0.26848 Eigenvalues --- 0.26901 0.27281 0.27933 0.28011 0.28070 Eigenvalues --- 0.32277 0.37051 0.37402 0.39363 0.45847 Eigenvalues --- 0.50305 0.57731 0.61425 0.72684 0.75605 Eigenvalues --- 0.77260 Eigenvectors required to have negative eigenvalues: R14 D23 D12 D27 R18 1 -0.77728 0.18954 -0.18910 -0.18493 0.17420 D17 D24 D10 R15 D20 1 0.17062 0.15241 -0.14249 -0.13683 0.13576 RFO step: Lambda0=7.622417940D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035512 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53484 0.00000 0.00000 0.00000 0.00000 2.53483 R2 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R3 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R4 2.80997 0.00000 0.00000 0.00000 0.00000 2.80998 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R7 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R8 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R9 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R10 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R11 2.62152 0.00001 0.00000 0.00000 0.00000 2.62152 R12 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R13 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R14 3.62413 0.00000 0.00000 0.00006 0.00006 3.62418 R15 2.66454 0.00000 0.00000 -0.00001 -0.00001 2.66453 R16 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R17 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R18 2.78077 0.00001 0.00000 0.00001 0.00001 2.78079 R19 2.69534 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A2 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A3 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A4 2.15277 0.00000 0.00000 0.00001 0.00001 2.15277 A5 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11886 A6 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A7 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A8 2.01007 0.00000 0.00000 -0.00001 -0.00001 2.01006 A9 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A10 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A11 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A12 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A13 2.02899 0.00000 0.00000 0.00001 0.00001 2.02899 A14 2.08798 0.00000 0.00000 -0.00004 -0.00004 2.08794 A15 2.10213 0.00000 0.00000 0.00001 0.00001 2.10214 A16 2.08642 0.00000 0.00000 0.00004 0.00004 2.08647 A17 2.04580 0.00000 0.00000 0.00000 0.00000 2.04581 A18 1.63244 0.00000 0.00000 -0.00013 -0.00013 1.63230 A19 2.11136 0.00000 0.00000 -0.00003 -0.00003 2.11134 A20 1.67342 0.00000 0.00000 0.00004 0.00004 1.67346 A21 1.66835 0.00000 0.00000 0.00002 0.00002 1.66837 A22 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A23 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11116 A24 2.10176 0.00000 0.00000 0.00000 0.00000 2.10175 A25 2.08930 0.00000 0.00000 -0.00002 -0.00002 2.08928 A26 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 A27 2.08356 0.00000 0.00000 0.00001 0.00001 2.08356 A28 2.28110 0.00000 0.00000 -0.00003 -0.00003 2.28107 A29 2.09587 -0.00001 0.00000 -0.00005 -0.00005 2.09583 D1 -3.13875 0.00000 0.00000 -0.00001 -0.00001 -3.13876 D2 0.01984 0.00000 0.00000 0.00005 0.00005 0.01989 D3 -0.00751 0.00000 0.00000 0.00001 0.00001 -0.00750 D4 -3.13210 0.00000 0.00000 0.00006 0.00006 -3.13204 D5 -0.00980 0.00000 0.00000 0.00063 0.00063 -0.00917 D6 -3.13870 0.00000 0.00000 0.00051 0.00051 -3.13819 D7 3.11575 0.00000 0.00000 0.00058 0.00058 3.11633 D8 -0.01316 0.00000 0.00000 0.00046 0.00046 -0.01269 D9 -0.11684 0.00000 0.00000 -0.00034 -0.00034 -0.11719 D10 2.64975 0.00000 0.00000 -0.00041 -0.00041 2.64935 D11 3.04045 0.00000 0.00000 -0.00029 -0.00029 3.04016 D12 -0.47614 0.00000 0.00000 -0.00036 -0.00036 -0.47649 D13 3.13337 0.00000 0.00000 -0.00002 -0.00002 3.13335 D14 -0.00612 0.00000 0.00000 -0.00002 -0.00002 -0.00613 D15 -0.02157 0.00000 0.00000 0.00010 0.00010 -0.02148 D16 3.12212 0.00000 0.00000 0.00010 0.00010 3.12223 D17 0.51217 0.00000 0.00000 -0.00034 -0.00034 0.51184 D18 -2.92493 0.00000 0.00000 -0.00026 -0.00026 -2.92519 D19 -1.21218 0.00000 0.00000 -0.00031 -0.00031 -1.21249 D20 -2.61720 0.00000 0.00000 -0.00045 -0.00045 -2.61765 D21 0.22888 0.00000 0.00000 -0.00038 -0.00038 0.22850 D22 1.94163 0.00000 0.00000 -0.00043 -0.00043 1.94120 D23 0.49156 0.00000 0.00000 0.00008 0.00008 0.49164 D24 -2.77947 0.00000 0.00000 0.00007 0.00007 -2.77940 D25 -3.04093 0.00000 0.00000 0.00001 0.00001 -3.04092 D26 -0.02877 0.00000 0.00000 -0.00001 -0.00001 -0.02878 D27 -0.53193 0.00000 0.00000 0.00006 0.00006 -0.53187 D28 2.77173 0.00000 0.00000 0.00006 0.00006 2.77178 D29 2.91651 0.00000 0.00000 -0.00003 -0.00003 2.91649 D30 -0.06302 0.00000 0.00000 -0.00003 -0.00003 -0.06304 D31 1.16878 0.00000 0.00000 -0.00007 -0.00007 1.16872 D32 -1.81075 0.00000 0.00000 -0.00007 -0.00007 -1.81081 D33 0.97743 0.00000 0.00000 0.00006 0.00006 0.97749 D34 -1.12042 0.00000 0.00000 0.00003 0.00003 -1.12038 D35 3.03350 0.00000 0.00000 0.00005 0.00005 3.03355 D36 0.02234 0.00000 0.00000 0.00006 0.00006 0.02240 D37 -2.99128 0.00000 0.00000 0.00008 0.00008 -2.99120 D38 3.00278 0.00000 0.00000 0.00006 0.00006 3.00284 D39 -0.01084 0.00000 0.00000 0.00008 0.00008 -0.01076 D40 -1.84489 0.00000 0.00000 -0.00005 -0.00005 -1.84495 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-1.625904D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.08 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0796 -DE/DX = 0.0 ! ! R4 R(2,3) 1.487 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.34 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4877 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0806 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0816 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3872 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3929 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0917 -DE/DX = 0.0 ! ! R14 R(8,18) 1.9178 -DE/DX = 0.0 ! ! R15 R(10,11) 1.41 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0844 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0904 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.2968 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.6917 -DE/DX = 0.0 ! ! A3 A(6,1,15) 113.0092 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3444 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4025 -DE/DX = 0.0 ! ! A6 A(3,2,7) 115.2465 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1201 -DE/DX = 0.0 ! ! A8 A(2,3,8) 115.1684 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.7075 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.5075 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.4153 -DE/DX = 0.0 ! ! A12 A(9,4,16) 113.0771 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.2525 -DE/DX = 0.0 ! ! A14 A(2,7,11) 119.6327 -DE/DX = 0.0 ! ! A15 A(5,7,11) 120.443 -DE/DX = 0.0 ! ! A16 A(3,8,10) 119.5433 -DE/DX = 0.0 ! ! A17 A(3,8,12) 117.216 -DE/DX = 0.0 ! ! A18 A(3,8,18) 93.5318 -DE/DX = 0.0 ! ! A19 A(10,8,12) 120.9722 -DE/DX = 0.0 ! ! A20 A(10,8,18) 95.8796 -DE/DX = 0.0 ! ! A21 A(12,8,18) 95.5896 -DE/DX = 0.0 ! ! A22 A(8,10,11) 117.9554 -DE/DX = 0.0 ! ! A23 A(8,10,13) 120.9612 -DE/DX = 0.0 ! ! A24 A(11,10,13) 120.4217 -DE/DX = 0.0 ! ! A25 A(7,11,10) 119.7082 -DE/DX = 0.0 ! ! A26 A(7,11,14) 120.5004 -DE/DX = 0.0 ! ! A27 A(10,11,14) 119.3789 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6975 -DE/DX = 0.0 ! ! A29 A(8,18,17) 120.0848 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.8374 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 1.1367 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -0.4301 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -179.456 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.5615 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -179.8345 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 178.5193 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.7538 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -6.6947 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 151.8198 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 174.205 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -27.2805 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 179.5291 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -0.3504 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -1.2361 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) 178.8844 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) 29.3454 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) -167.5861 -DE/DX = 0.0 ! ! D19 D(2,3,8,18) -69.4527 -DE/DX = 0.0 ! ! D20 D(4,3,8,10) -149.9547 -DE/DX = 0.0 ! ! D21 D(4,3,8,12) 13.1139 -DE/DX = 0.0 ! ! D22 D(4,3,8,18) 111.2472 -DE/DX = 0.0 ! ! D23 D(2,7,11,10) 28.1641 -DE/DX = 0.0 ! ! D24 D(2,7,11,14) -159.2519 -DE/DX = 0.0 ! ! D25 D(5,7,11,10) -174.2326 -DE/DX = 0.0 ! ! D26 D(5,7,11,14) -1.6486 -DE/DX = 0.0 ! ! D27 D(3,8,10,11) -30.4771 -DE/DX = 0.0 ! ! D28 D(3,8,10,13) 158.8083 -DE/DX = 0.0 ! ! D29 D(12,8,10,11) 167.1038 -DE/DX = 0.0 ! ! D30 D(12,8,10,13) -3.6107 -DE/DX = 0.0 ! ! D31 D(18,8,10,11) 66.9664 -DE/DX = 0.0 ! ! D32 D(18,8,10,13) -103.7481 -DE/DX = 0.0 ! ! D33 D(3,8,18,17) 56.0028 -DE/DX = 0.0 ! ! D34 D(10,8,18,17) -64.1951 -DE/DX = 0.0 ! ! D35 D(12,8,18,17) 173.8066 -DE/DX = 0.0 ! ! D36 D(8,10,11,7) 1.2798 -DE/DX = 0.0 ! ! D37 D(8,10,11,14) -171.3878 -DE/DX = 0.0 ! ! D38 D(13,10,11,7) 172.0465 -DE/DX = 0.0 ! ! D39 D(13,10,11,14) -0.6211 -DE/DX = 0.0 ! ! D40 D(19,17,18,8) -105.7047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979420 2.125053 0.973282 2 6 0 -0.723874 0.840101 0.685374 3 6 0 -1.414142 0.092542 -0.398959 4 6 0 -2.362534 0.616622 -1.187276 5 1 0 0.853413 0.614868 2.190794 6 1 0 -0.475770 2.668027 1.759407 7 6 0 0.267636 0.059571 1.457599 8 6 0 -0.992266 -1.325219 -0.557704 9 1 0 -2.852699 0.066189 -1.977534 10 6 0 -0.535773 -2.034189 0.550925 11 6 0 0.120564 -1.315195 1.570929 12 1 0 -1.315447 -1.844020 -1.462268 13 1 0 -0.545440 -3.118524 0.562408 14 1 0 0.610749 -1.859510 2.378681 15 1 0 -1.700482 2.726268 0.440226 16 1 0 -2.714684 1.635410 -1.098755 17 16 0 1.627436 0.013919 -0.429068 18 8 0 0.745374 -0.857842 -1.221139 19 8 0 1.985405 1.383094 -0.606778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341378 0.000000 3 C 2.490608 1.486974 0.000000 4 C 2.975967 2.498393 1.339982 0.000000 5 H 2.668758 2.191997 3.481587 4.664084 0.000000 6 H 1.080036 2.134576 3.488869 4.055994 2.483603 7 C 2.460880 1.479410 2.505249 3.771401 1.090442 8 C 3.774713 2.511153 1.487691 2.458605 3.837279 9 H 4.056527 3.495986 2.135893 1.080623 5.604576 10 C 4.204105 2.883575 2.489336 3.658578 3.411233 11 C 3.660936 2.478424 2.866619 4.183944 2.155561 12 H 4.668871 3.488099 2.211479 2.688265 4.908660 13 H 5.277523 3.964552 3.462631 4.507165 4.306581 14 H 4.514479 3.454911 3.952970 5.261909 2.493338 15 H 1.079601 2.138103 2.778981 2.745484 3.747650 16 H 2.746676 2.789078 2.135782 1.081561 4.959229 17 S 3.635818 2.730059 3.042743 4.105849 2.797129 18 O 4.085102 2.945589 2.498543 3.440099 3.717772 19 O 3.440535 3.050359 3.642201 4.452980 3.114158 6 7 8 9 10 6 H 0.000000 7 C 2.729063 0.000000 8 C 4.645620 2.750717 0.000000 9 H 5.136544 4.640763 2.722709 0.000000 10 C 4.855395 2.418957 1.392869 4.021547 0.000000 11 C 4.032021 1.387247 2.401993 4.831160 1.410014 12 H 5.607389 3.828242 1.091713 2.505502 2.167257 13 H 5.909470 3.400404 2.161076 4.681575 1.084439 14 H 4.697086 2.156151 3.387843 5.889006 2.164652 15 H 1.800986 3.466960 4.232255 3.774810 4.902117 16 H 3.774669 4.232310 3.467676 1.803816 4.575484 17 S 4.032021 2.326082 2.944940 4.740474 3.136018 18 O 4.775625 2.871501 1.917805 3.791055 2.483010 19 O 3.647912 2.994010 4.025405 5.198121 4.401640 11 12 13 14 15 11 C 0.000000 12 H 3.397362 0.000000 13 H 2.170869 2.513281 0.000000 14 H 1.090423 4.296901 2.494140 0.000000 15 H 4.574727 4.965408 5.959081 5.488967 0.000000 16 H 4.885889 3.767816 5.483153 5.946892 2.141738 17 S 2.834995 3.630427 3.939113 3.525173 4.380360 18 O 2.897448 2.297318 3.155617 3.739006 4.646309 19 O 3.937106 4.694864 5.294972 4.617046 4.060307 16 17 18 19 16 H 0.000000 17 S 4.683131 0.000000 18 O 4.266530 1.471522 0.000000 19 O 4.732498 1.426311 2.633801 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 -1.115791 2.068710 0.957758 2 6 0 -0.775739 0.800763 0.682130 3 6 0 -1.419810 -0.003614 -0.389897 4 6 0 -2.405566 0.446591 -1.178030 5 1 0 0.821147 0.699048 2.180283 6 1 0 -0.645707 2.653091 1.734931 7 6 0 0.270238 0.097431 1.456667 8 6 0 -0.904168 -1.391419 -0.535954 9 1 0 -2.861714 -0.144368 -1.959337 10 6 0 -0.395015 -2.055649 0.577440 11 6 0 0.216787 -1.282772 1.585656 12 1 0 -1.196456 -1.940847 -1.432912 13 1 0 -0.331497 -3.137977 0.600634 14 1 0 0.746851 -1.783810 2.396221 15 1 0 -1.878574 2.614024 0.422657 16 1 0 -2.825119 1.440270 -1.098327 17 16 0 1.619945 0.122470 -0.437619 18 8 0 0.794449 -0.815483 -1.214907 19 8 0 1.883843 1.510583 -0.632202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955300 1.1016495 0.9364229 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.04181 -0.10382 -0.14568 -0.28327 -0.36015 2 1PX 0.01340 -0.01272 -0.01486 0.00354 -0.05868 3 1PY -0.02798 0.06515 0.07023 0.08498 0.10816 4 1PZ -0.00763 0.01555 0.01749 0.04934 -0.00809 5 2 C 1S 0.12208 -0.26231 -0.25376 -0.26371 -0.35630 6 1PX 0.03358 -0.00490 0.00988 0.11112 -0.06800 7 1PY -0.03010 0.07158 0.01765 -0.11338 -0.12598 8 1PZ -0.01254 0.01807 0.00649 0.07667 -0.13451 9 3 C 1S 0.09643 -0.29670 -0.24432 -0.34323 0.25808 10 1PX 0.03862 -0.04825 0.00090 0.09983 -0.08185 11 1PY -0.00442 0.03580 -0.00903 -0.13130 -0.13769 12 1PZ 0.01846 -0.03498 -0.02842 0.05443 -0.14812 13 4 C 1S 0.02796 -0.12918 -0.14401 -0.36939 0.27123 14 1PX 0.01888 -0.05783 -0.04951 -0.08636 0.05892 15 1PY -0.00558 0.02881 0.01940 0.01332 -0.08019 16 1PZ 0.01251 -0.04589 -0.04694 -0.07870 0.02172 17 5 H 1S 0.04512 -0.06917 -0.06749 0.04975 -0.16008 18 6 H 1S 0.01454 -0.03216 -0.04942 -0.09148 -0.15500 19 7 C 1S 0.13613 -0.25190 -0.18786 0.16743 -0.33903 20 1PX -0.00151 0.06307 0.05363 0.03934 0.04865 21 1PY -0.01138 0.07122 0.01115 -0.16975 -0.05828 22 1PZ -0.05514 0.04925 0.02276 0.03358 0.00313 23 8 C 1S 0.08535 -0.30690 -0.16306 0.07353 0.37936 24 1PX 0.02479 -0.03351 0.03790 0.08468 -0.03943 25 1PY 0.03188 -0.05139 -0.02829 -0.11766 0.01502 26 1PZ 0.02667 -0.07936 -0.05413 0.10504 0.00061 27 9 H 1S 0.00801 -0.04389 -0.04803 -0.13012 0.12841 28 10 C 1S 0.07804 -0.28541 -0.14946 0.33856 0.18679 29 1PX 0.00907 -0.00761 0.01282 0.05066 -0.06063 30 1PY 0.04381 -0.11363 -0.05613 0.06451 0.01346 31 1PZ -0.00471 0.01955 -0.00359 0.05450 -0.11477 32 11 C 1S 0.09749 -0.28303 -0.16295 0.39602 -0.11297 33 1PX -0.00428 0.03994 0.03122 -0.01927 -0.03167 34 1PY 0.03262 -0.04338 -0.03446 -0.00731 -0.12225 35 1PZ -0.03771 0.08731 0.03377 -0.06431 -0.04832 36 12 H 1S 0.02076 -0.09668 -0.05226 0.00665 0.17539 37 13 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07647 38 14 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04955 39 15 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11568 40 16 H 1S 0.00938 -0.04275 -0.05452 -0.15693 0.07424 41 17 S 1S 0.61124 0.09346 0.11894 -0.00070 -0.01374 42 1PX -0.10424 0.14129 -0.14541 0.02205 0.02977 43 1PY 0.13465 0.27098 -0.30284 0.02925 0.03419 44 1PZ -0.12865 -0.01758 -0.14968 0.05175 -0.03985 45 1D 0 -0.03979 -0.02147 0.01107 -0.00166 -0.00920 46 1D+1 0.02007 -0.00940 0.03637 -0.00885 0.00191 47 1D-1 0.01504 -0.02116 0.04635 -0.00977 -0.00683 48 1D+2 -0.05946 -0.04308 0.01944 -0.00414 -0.00795 49 1D-2 0.05841 0.00227 0.02862 -0.00222 0.00451 50 18 O 1S 0.37405 -0.27271 0.59728 -0.10082 0.01969 51 1PX 0.09396 0.01976 0.13304 -0.02328 -0.05901 52 1PY 0.16053 -0.01287 0.12028 -0.03724 -0.02314 53 1PZ 0.11541 -0.08210 0.09268 0.00980 0.00277 54 19 O 1S 0.47368 0.42964 -0.33875 0.05215 0.09466 55 1PX -0.07197 -0.01593 0.00633 0.00253 0.00487 56 1PY -0.25711 -0.15232 0.07580 -0.01189 -0.02036 57 1PZ 0.02070 0.02007 -0.03885 0.01026 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 1 1 C 1S -0.31329 0.32634 0.18663 -0.00416 0.24493 2 1PX -0.01842 -0.05537 0.03907 0.02798 -0.09301 3 1PY 0.03382 0.06702 0.13313 0.01891 0.20265 4 1PZ 0.00026 -0.01790 0.10703 0.02076 0.00345 5 2 C 1S -0.14364 -0.12558 -0.21661 -0.03476 -0.20506 6 1PX 0.04408 -0.13567 0.14330 0.08778 -0.13445 7 1PY -0.15777 0.24445 0.14886 0.02411 0.07252 8 1PZ -0.02107 0.00190 0.22550 0.04800 -0.10416 9 3 C 1S 0.11452 -0.15043 -0.23552 -0.10150 0.18764 10 1PX -0.15812 -0.17225 -0.10655 -0.04913 0.04392 11 1PY 0.10558 0.14107 -0.17718 -0.00794 -0.17910 12 1PZ -0.11524 -0.08501 -0.21661 -0.03612 -0.06272 13 4 C 1S 0.37686 0.25396 0.17506 0.10572 -0.22436 14 1PX 0.01631 -0.06090 -0.11030 -0.06740 0.15782 15 1PY -0.00807 0.06978 -0.04450 0.01531 -0.12660 16 1PZ 0.01200 -0.02088 -0.14250 -0.05516 0.09113 17 5 H 1S 0.11424 -0.11201 0.24348 0.04736 -0.06641 18 6 H 1S -0.13801 0.15017 0.18449 0.01923 0.16158 19 7 C 1S 0.26471 -0.26041 0.27558 0.04584 -0.13657 20 1PX 0.06614 0.04451 0.12063 0.06007 0.12140 21 1PY -0.15825 -0.10308 0.05335 0.10341 -0.22555 22 1PZ 0.07082 0.06083 0.16306 -0.06813 0.08530 23 8 C 1S -0.33547 -0.18358 0.25067 0.03590 0.13538 24 1PX -0.05834 0.05447 -0.02304 -0.03273 -0.13165 25 1PY 0.12474 -0.14170 -0.12683 -0.11891 0.20570 26 1PZ -0.05987 0.06648 -0.16672 0.07626 -0.11324 27 9 H 1S 0.16671 0.11899 0.18435 0.08557 -0.14790 28 10 C 1S -0.24212 0.32345 -0.10590 0.11439 -0.23694 29 1PX 0.09566 0.09880 -0.06961 -0.05357 0.02411 30 1PY 0.02692 -0.08060 -0.00926 -0.05518 0.13168 31 1PZ 0.19831 0.16183 -0.17870 -0.08842 0.07240 32 11 C 1S 0.29884 0.26217 -0.04296 -0.15155 0.21145 33 1PX 0.07647 -0.01656 0.08197 -0.01037 0.11089 34 1PY 0.13490 -0.25074 0.19088 0.00726 0.01522 35 1PZ 0.09299 -0.02093 0.09140 -0.08065 0.13661 36 12 H 1S -0.14882 -0.07830 0.24036 0.01710 0.07500 37 13 H 1S -0.11857 0.19703 -0.04711 0.08135 -0.18728 38 14 H 1S 0.15837 0.17143 -0.00709 -0.11080 0.18938 39 15 H 1S -0.12192 0.20297 0.08704 -0.00997 0.20651 40 16 H 1S 0.16068 0.17272 0.08386 0.07088 -0.19840 41 17 S 1S 0.04863 -0.00908 -0.07795 0.48626 0.16511 42 1PX -0.00663 0.04607 0.00324 -0.00174 0.02102 43 1PY -0.02471 -0.02006 0.01871 -0.05945 -0.01557 44 1PZ 0.02891 -0.06762 0.04457 0.06961 -0.00787 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 47 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 48 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 49 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 50 18 O 1S -0.05034 0.05062 0.13600 -0.46263 -0.15588 51 1PX 0.06767 0.08124 -0.09726 0.18368 0.01980 52 1PY 0.04201 -0.00063 -0.08558 0.16083 0.08154 53 1PZ -0.00740 -0.02127 -0.03069 0.16083 0.04600 54 19 O 1S -0.05659 0.04159 0.08325 -0.46898 -0.14907 55 1PX 0.00089 0.01636 0.00748 -0.04843 -0.00602 56 1PY -0.00396 -0.00395 0.03590 -0.22337 -0.09510 57 1PZ 0.00642 -0.01891 0.01488 0.05225 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58670 -0.54655 1 1 C 1S 0.09740 -0.04189 0.04110 -0.01145 -0.00164 2 1PX -0.11128 -0.20704 -0.09409 -0.05518 -0.00447 3 1PY 0.23960 -0.05009 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0.21756 -0.34974 43 1PY -0.01930 0.00617 -0.07840 -0.12508 -0.19341 44 1PZ 0.06153 0.10188 -0.04249 -0.35099 -0.04433 45 1D 0 -0.01043 -0.01005 0.01308 0.02746 0.01870 46 1D+1 -0.00406 -0.01060 0.00632 0.01265 0.03870 47 1D-1 -0.00604 -0.00950 0.02104 0.01384 0.03302 48 1D+2 0.00446 -0.00744 -0.00373 -0.00857 0.04228 49 1D-2 0.00694 0.00214 0.00774 0.01598 -0.00760 50 18 O 1S -0.02524 0.02452 0.01033 -0.07328 -0.25968 51 1PX -0.06850 -0.07695 0.18718 0.42661 0.11839 52 1PY -0.01290 -0.11989 0.01728 0.09789 0.35945 53 1PZ 0.11539 0.05200 -0.02295 -0.17449 0.32369 54 19 O 1S 0.06900 -0.03813 0.11006 0.05872 0.29033 55 1PX -0.01213 0.00791 0.06279 0.18284 -0.17737 56 1PY 0.06420 -0.05234 0.11260 0.00576 0.49731 57 1PZ 0.01495 0.06060 -0.03374 -0.25412 -0.10874 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 1 1 C 1S 0.00514 -0.01667 0.00597 -0.03883 -0.02538 2 1PX 0.13144 -0.00130 -0.08929 0.27784 -0.20259 3 1PY -0.29841 -0.05386 0.22718 0.10768 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-0.01622 -0.22170 -0.05159 -0.07821 44 1PZ 0.22385 0.05490 0.19164 -0.01759 -0.04102 45 1D 0 -0.02786 -0.01572 -0.01900 -0.00639 0.01883 46 1D+1 -0.00694 -0.00166 -0.01652 -0.00018 -0.00071 47 1D-1 0.03850 0.01422 0.04613 0.00329 0.00693 48 1D+2 -0.01764 -0.01375 -0.01094 0.00042 0.02013 49 1D-2 0.04272 0.02791 0.04998 0.00845 0.00591 50 18 O 1S -0.03159 0.06166 0.01909 -0.03927 -0.03520 51 1PX 0.14940 0.02166 0.22496 0.03977 0.08639 52 1PY -0.22496 -0.11538 -0.27639 -0.01792 0.03496 53 1PZ 0.30932 0.03260 0.14432 0.08264 -0.03471 54 19 O 1S 0.15554 -0.02210 0.11523 0.02897 0.04481 55 1PX 0.18869 0.15484 0.36817 0.03613 0.13909 56 1PY 0.18119 -0.07426 0.10703 0.03688 0.07088 57 1PZ 0.18307 0.09332 0.19437 -0.02583 -0.06808 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42619 1 1 C 1S -0.00616 0.03414 -0.00243 0.00931 -0.02431 2 1PX -0.14146 0.13489 -0.31053 0.06150 -0.05688 3 1PY -0.02547 -0.22120 -0.08545 0.04159 0.05405 4 1PZ -0.02488 0.13627 0.00962 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0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612413 Mulliken charges: 1 1 C -0.358002 2 C 0.069560 3 C -0.021836 4 C -0.319890 5 H 0.167764 6 H 0.161016 7 C -0.345805 8 C 0.122760 9 H 0.156597 10 C -0.339800 11 C -0.005659 12 H 0.143177 13 H 0.166725 14 H 0.136606 15 H 0.158951 16 H 0.161127 17 S 1.169944 18 O -0.610821 19 O -0.612413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038035 2 C 0.069560 3 C -0.021836 4 C -0.002166 7 C -0.178041 8 C 0.265937 10 C -0.173075 11 C 0.130946 17 S 1.169944 18 O -0.610821 19 O -0.612413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6160 Y= -1.0776 Z= 1.4841 Tot= 1.9347 N-N= 3.495555565542D+02 E-N=-6.274449118368D+02 KE=-3.453931191508D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168414 -0.927403 2 O -1.107199 -1.027378 3 O -1.071314 -0.931043 4 O -1.014350 -1.021956 5 O -0.990057 -1.003304 6 O -0.899025 -0.909159 7 O -0.848097 -0.862475 8 O -0.772123 -0.773501 9 O -0.748553 -0.638213 10 O -0.716584 -0.719275 11 O -0.633575 -0.629357 12 O -0.607322 -0.580560 13 O -0.601206 -0.604240 14 O -0.586704 -0.497796 15 O -0.546545 -0.405672 16 O -0.539331 -0.464970 17 O -0.525064 -0.511769 18 O -0.518667 -0.434567 19 O -0.510341 -0.528881 20 O -0.490992 -0.485146 21 O -0.471884 -0.380364 22 O -0.454002 -0.435126 23 O -0.443488 -0.394742 24 O -0.433308 -0.382332 25 O -0.426186 -0.355267 26 O -0.402674 -0.386110 27 O -0.369114 -0.361205 28 O -0.350109 -0.281331 29 O -0.307683 -0.336512 30 V -0.030765 -0.281993 31 V -0.015049 -0.177741 32 V 0.022349 -0.140884 33 V 0.028399 -0.244950 34 V 0.044693 -0.247385 35 V 0.084177 -0.212010 36 V 0.101587 -0.068020 37 V 0.133937 -0.221184 38 V 0.138737 -0.224532 39 V 0.152075 -0.239695 40 V 0.166335 -0.180798 41 V 0.173053 -0.214224 42 V 0.188411 -0.249075 43 V 0.195939 -0.212910 44 V 0.208031 -0.210114 45 V 0.209867 -0.233970 46 V 0.211692 -0.217187 47 V 0.214690 -0.225427 48 V 0.219740 -0.241874 49 V 0.222780 -0.243510 50 V 0.227006 -0.244669 51 V 0.228417 -0.232247 52 V 0.238945 -0.253144 53 V 0.275044 -0.067951 54 V 0.285029 -0.126672 55 V 0.290428 -0.107164 56 V 0.297711 -0.108780 57 V 0.326591 -0.045361 Total kinetic energy from orbitals=-3.453931191508D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|JJB215|28-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.9794202941 ,2.1250526624,0.9732822015|C,-0.7238743229,0.8401013048,0.6853743288|C ,-1.4141419101,0.0925417294,-0.3989587021|C,-2.3625344308,0.6166215957 ,-1.1872759644|H,0.8534130342,0.6148677925,2.1907936414|H,-0.475769885 2,2.6680270345,1.759406795|C,0.2676362146,0.0595706742,1.4575993108|C, -0.9922656663,-1.3252186062,-0.5577043895|H,-2.8526990586,0.066189096, -1.9775339564|C,-0.5357734111,-2.0341890217,0.550925158|C,0.1205638426 ,-1.3151950798,1.5709293321|H,-1.3154466214,-1.8440200751,-1.462268350 7|H,-0.5454397975,-3.1185237197,0.5624078628|H,0.6107490857,-1.8595098 485,2.3786808884|H,-1.7004818504,2.7262683789,0.4402256561|H,-2.714683 7371,1.6354097166,-1.0987550669|S,1.6274361968,0.0139186777,-0.4290684 294|O,0.7453736974,-0.8578418368,-1.2211386023|O,1.9854049143,1.383093 5252,-0.6067777133||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RM SD=8.325e-009|RMSF=3.044e-006|Dipole=-0.2738947,-0.4129118,0.5778241|P G=C01 [X(C8H8O2S1)]||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 19:05:34 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9794202941,2.1250526624,0.9732822015 C,0,-0.7238743229,0.8401013048,0.6853743288 C,0,-1.4141419101,0.0925417294,-0.3989587021 C,0,-2.3625344308,0.6166215957,-1.1872759644 H,0,0.8534130342,0.6148677925,2.1907936414 H,0,-0.4757698852,2.6680270345,1.759406795 C,0,0.2676362146,0.0595706742,1.4575993108 C,0,-0.9922656663,-1.3252186062,-0.5577043895 H,0,-2.8526990586,0.066189096,-1.9775339564 C,0,-0.5357734111,-2.0341890217,0.550925158 C,0,0.1205638426,-1.3151950798,1.5709293321 H,0,-1.3154466214,-1.8440200751,-1.4622683507 H,0,-0.5454397975,-3.1185237197,0.5624078628 H,0,0.6107490857,-1.8595098485,2.3786808884 H,0,-1.7004818504,2.7262683789,0.4402256561 H,0,-2.7146837371,1.6354097166,-1.0987550669 S,0,1.6274361968,0.0139186777,-0.4290684294 O,0,0.7453736974,-0.8578418368,-1.2211386023 O,0,1.9854049143,1.3830935252,-0.6067777133 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.08 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0796 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.487 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.34 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0806 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0816 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3929 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.9178 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.41 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0844 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.2968 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.6917 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 113.0092 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.3444 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.4025 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 115.2465 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.1201 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 115.1684 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.7075 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.5075 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.4153 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 113.0771 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 116.2525 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 119.6327 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 120.443 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 119.5433 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 117.216 calculate D2E/DX2 analytically ! ! A18 A(3,8,18) 93.5318 calculate D2E/DX2 analytically ! ! A19 A(10,8,12) 120.9722 calculate D2E/DX2 analytically ! ! A20 A(10,8,18) 95.8796 calculate D2E/DX2 analytically ! ! A21 A(12,8,18) 95.5896 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 117.9554 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 120.9612 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 120.4217 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 119.7082 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 120.5004 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 119.3789 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6975 calculate D2E/DX2 analytically ! ! A29 A(8,18,17) 120.0848 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.8374 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 1.1367 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -0.4301 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -179.456 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.5615 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -179.8345 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 178.5193 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -0.7538 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -6.6947 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 151.8198 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 174.205 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -27.2805 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) 179.5291 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -0.3504 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) -1.2361 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) 178.8844 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) 29.3454 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,12) -167.5861 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,18) -69.4527 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,10) -149.9547 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,12) 13.1139 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,18) 111.2472 calculate D2E/DX2 analytically ! ! D23 D(2,7,11,10) 28.1641 calculate D2E/DX2 analytically ! ! D24 D(2,7,11,14) -159.2519 calculate D2E/DX2 analytically ! ! D25 D(5,7,11,10) -174.2326 calculate D2E/DX2 analytically ! ! D26 D(5,7,11,14) -1.6486 calculate D2E/DX2 analytically ! ! D27 D(3,8,10,11) -30.4771 calculate D2E/DX2 analytically ! ! D28 D(3,8,10,13) 158.8083 calculate D2E/DX2 analytically ! ! D29 D(12,8,10,11) 167.1038 calculate D2E/DX2 analytically ! ! D30 D(12,8,10,13) -3.6107 calculate D2E/DX2 analytically ! ! D31 D(18,8,10,11) 66.9664 calculate D2E/DX2 analytically ! ! D32 D(18,8,10,13) -103.7481 calculate D2E/DX2 analytically ! ! D33 D(3,8,18,17) 56.0028 calculate D2E/DX2 analytically ! ! D34 D(10,8,18,17) -64.1951 calculate D2E/DX2 analytically ! ! D35 D(12,8,18,17) 173.8066 calculate D2E/DX2 analytically ! ! D36 D(8,10,11,7) 1.2798 calculate D2E/DX2 analytically ! ! D37 D(8,10,11,14) -171.3878 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,7) 172.0465 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,14) -0.6211 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,8) -105.7047 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979420 2.125053 0.973282 2 6 0 -0.723874 0.840101 0.685374 3 6 0 -1.414142 0.092542 -0.398959 4 6 0 -2.362534 0.616622 -1.187276 5 1 0 0.853413 0.614868 2.190794 6 1 0 -0.475770 2.668027 1.759407 7 6 0 0.267636 0.059571 1.457599 8 6 0 -0.992266 -1.325219 -0.557704 9 1 0 -2.852699 0.066189 -1.977534 10 6 0 -0.535773 -2.034189 0.550925 11 6 0 0.120564 -1.315195 1.570929 12 1 0 -1.315447 -1.844020 -1.462268 13 1 0 -0.545440 -3.118524 0.562408 14 1 0 0.610749 -1.859510 2.378681 15 1 0 -1.700482 2.726268 0.440226 16 1 0 -2.714684 1.635410 -1.098755 17 16 0 1.627436 0.013919 -0.429068 18 8 0 0.745374 -0.857842 -1.221139 19 8 0 1.985405 1.383094 -0.606778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341378 0.000000 3 C 2.490608 1.486974 0.000000 4 C 2.975967 2.498393 1.339982 0.000000 5 H 2.668758 2.191997 3.481587 4.664084 0.000000 6 H 1.080036 2.134576 3.488869 4.055994 2.483603 7 C 2.460880 1.479410 2.505249 3.771401 1.090442 8 C 3.774713 2.511153 1.487691 2.458605 3.837279 9 H 4.056527 3.495986 2.135893 1.080623 5.604576 10 C 4.204105 2.883575 2.489336 3.658578 3.411233 11 C 3.660936 2.478424 2.866619 4.183944 2.155561 12 H 4.668871 3.488099 2.211479 2.688265 4.908660 13 H 5.277523 3.964552 3.462631 4.507165 4.306581 14 H 4.514479 3.454911 3.952970 5.261909 2.493338 15 H 1.079601 2.138103 2.778981 2.745484 3.747650 16 H 2.746676 2.789078 2.135782 1.081561 4.959229 17 S 3.635818 2.730059 3.042743 4.105849 2.797129 18 O 4.085102 2.945589 2.498543 3.440099 3.717772 19 O 3.440535 3.050359 3.642201 4.452980 3.114158 6 7 8 9 10 6 H 0.000000 7 C 2.729063 0.000000 8 C 4.645620 2.750717 0.000000 9 H 5.136544 4.640763 2.722709 0.000000 10 C 4.855395 2.418957 1.392869 4.021547 0.000000 11 C 4.032021 1.387247 2.401993 4.831160 1.410014 12 H 5.607389 3.828242 1.091713 2.505502 2.167257 13 H 5.909470 3.400404 2.161076 4.681575 1.084439 14 H 4.697086 2.156151 3.387843 5.889006 2.164652 15 H 1.800986 3.466960 4.232255 3.774810 4.902117 16 H 3.774669 4.232310 3.467676 1.803816 4.575484 17 S 4.032021 2.326082 2.944940 4.740474 3.136018 18 O 4.775625 2.871501 1.917805 3.791055 2.483010 19 O 3.647912 2.994010 4.025405 5.198121 4.401640 11 12 13 14 15 11 C 0.000000 12 H 3.397362 0.000000 13 H 2.170869 2.513281 0.000000 14 H 1.090423 4.296901 2.494140 0.000000 15 H 4.574727 4.965408 5.959081 5.488967 0.000000 16 H 4.885889 3.767816 5.483153 5.946892 2.141738 17 S 2.834995 3.630427 3.939113 3.525173 4.380360 18 O 2.897448 2.297318 3.155617 3.739006 4.646309 19 O 3.937106 4.694864 5.294972 4.617046 4.060307 16 17 18 19 16 H 0.000000 17 S 4.683131 0.000000 18 O 4.266530 1.471522 0.000000 19 O 4.732498 1.426311 2.633801 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 -1.115791 2.068710 0.957758 2 6 0 -0.775739 0.800763 0.682130 3 6 0 -1.419810 -0.003614 -0.389897 4 6 0 -2.405566 0.446591 -1.178030 5 1 0 0.821147 0.699048 2.180283 6 1 0 -0.645707 2.653091 1.734931 7 6 0 0.270238 0.097431 1.456667 8 6 0 -0.904168 -1.391419 -0.535954 9 1 0 -2.861714 -0.144368 -1.959337 10 6 0 -0.395015 -2.055649 0.577440 11 6 0 0.216787 -1.282772 1.585656 12 1 0 -1.196456 -1.940847 -1.432912 13 1 0 -0.331497 -3.137977 0.600634 14 1 0 0.746851 -1.783810 2.396221 15 1 0 -1.878574 2.614024 0.422657 16 1 0 -2.825119 1.440270 -1.098327 17 16 0 1.619945 0.122470 -0.437619 18 8 0 0.794449 -0.815483 -1.214907 19 8 0 1.883843 1.510583 -0.632202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955300 1.1016495 0.9364229 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.108538693964 3.909295799405 1.809900428139 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 -1.465934645223 1.513223547421 1.289039802382 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 -2.683052990546 -0.006829413540 -0.736797718643 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 -4.545860186661 0.843934995691 -2.226154150238 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 H5 Shell 5 S 6 bf 17 - 17 1.551743470283 1.321008821872 4.120137371099 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 H6 Shell 6 S 6 bf 18 - 18 -1.220209292461 5.013615350579 3.278543828812 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 C7 Shell 7 SP 6 bf 19 - 22 0.510676049309 0.184117475361 2.752702235686 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 C8 Shell 8 SP 6 bf 23 - 26 -1.708629189810 -2.629401518927 -1.012806254904 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 H9 Shell 9 S 6 bf 27 - 27 -5.407854998627 -0.272815993871 -3.702611151849 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.746469400768 -3.884613696247 1.091203170455 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.409667764746 -2.424087819980 2.996455316885 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.260974232419 -3.667669034884 -2.707811335431 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.626438369898 -5.929917795683 1.135033125614 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.411344562615 -3.370912544131 4.528200652261 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 -3.549991259043 4.939789665053 0.798706263626 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 -5.338700666900 2.721715270512 -2.075538176077 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 3.061251610310 0.231435105118 -0.826980179957 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 1.501290294571 -1.541039525679 -2.295840902395 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 3.559947552804 2.854588071124 -1.194688432269 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 349.5555565542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\exo\2nd_exo_product_TS_pm6_freeze.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) = 0.953540228448E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.04181 -0.10382 -0.14568 -0.28327 -0.36015 2 1PX 0.01340 -0.01272 -0.01486 0.00354 -0.05868 3 1PY -0.02798 0.06515 0.07023 0.08498 0.10816 4 1PZ -0.00763 0.01555 0.01749 0.04934 -0.00809 5 2 C 1S 0.12208 -0.26231 -0.25376 -0.26371 -0.35630 6 1PX 0.03358 -0.00490 0.00988 0.11112 -0.06800 7 1PY -0.03010 0.07158 0.01765 -0.11338 -0.12598 8 1PZ -0.01254 0.01807 0.00649 0.07667 -0.13451 9 3 C 1S 0.09643 -0.29670 -0.24432 -0.34323 0.25808 10 1PX 0.03862 -0.04825 0.00090 0.09983 -0.08185 11 1PY -0.00442 0.03580 -0.00903 -0.13130 -0.13769 12 1PZ 0.01846 -0.03498 -0.02842 0.05443 -0.14812 13 4 C 1S 0.02796 -0.12918 -0.14401 -0.36939 0.27123 14 1PX 0.01888 -0.05783 -0.04951 -0.08636 0.05892 15 1PY -0.00558 0.02881 0.01940 0.01332 -0.08019 16 1PZ 0.01251 -0.04589 -0.04694 -0.07870 0.02172 17 5 H 1S 0.04512 -0.06917 -0.06749 0.04975 -0.16008 18 6 H 1S 0.01454 -0.03216 -0.04942 -0.09148 -0.15500 19 7 C 1S 0.13613 -0.25190 -0.18786 0.16743 -0.33903 20 1PX -0.00151 0.06307 0.05363 0.03934 0.04865 21 1PY -0.01138 0.07122 0.01115 -0.16975 -0.05828 22 1PZ -0.05514 0.04925 0.02276 0.03358 0.00313 23 8 C 1S 0.08535 -0.30690 -0.16306 0.07353 0.37936 24 1PX 0.02479 -0.03351 0.03790 0.08468 -0.03943 25 1PY 0.03188 -0.05139 -0.02829 -0.11766 0.01502 26 1PZ 0.02667 -0.07936 -0.05413 0.10504 0.00061 27 9 H 1S 0.00801 -0.04389 -0.04803 -0.13012 0.12841 28 10 C 1S 0.07804 -0.28541 -0.14946 0.33856 0.18679 29 1PX 0.00907 -0.00761 0.01282 0.05066 -0.06063 30 1PY 0.04381 -0.11363 -0.05613 0.06451 0.01346 31 1PZ -0.00471 0.01955 -0.00359 0.05450 -0.11477 32 11 C 1S 0.09749 -0.28303 -0.16295 0.39602 -0.11297 33 1PX -0.00428 0.03994 0.03122 -0.01927 -0.03167 34 1PY 0.03262 -0.04338 -0.03446 -0.00731 -0.12225 35 1PZ -0.03771 0.08731 0.03377 -0.06431 -0.04832 36 12 H 1S 0.02076 -0.09668 -0.05226 0.00665 0.17539 37 13 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07647 38 14 H 1S 0.02571 -0.08306 -0.04976 0.15432 -0.04955 39 15 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11568 40 16 H 1S 0.00938 -0.04275 -0.05452 -0.15693 0.07424 41 17 S 1S 0.61124 0.09346 0.11894 -0.00070 -0.01374 42 1PX -0.10424 0.14129 -0.14541 0.02205 0.02977 43 1PY 0.13465 0.27098 -0.30284 0.02925 0.03419 44 1PZ -0.12865 -0.01758 -0.14968 0.05175 -0.03985 45 1D 0 -0.03979 -0.02147 0.01107 -0.00166 -0.00920 46 1D+1 0.02007 -0.00940 0.03637 -0.00885 0.00191 47 1D-1 0.01504 -0.02116 0.04635 -0.00977 -0.00683 48 1D+2 -0.05946 -0.04308 0.01944 -0.00414 -0.00795 49 1D-2 0.05841 0.00227 0.02862 -0.00222 0.00451 50 18 O 1S 0.37405 -0.27271 0.59728 -0.10082 0.01969 51 1PX 0.09396 0.01976 0.13304 -0.02328 -0.05901 52 1PY 0.16053 -0.01287 0.12028 -0.03724 -0.02314 53 1PZ 0.11541 -0.08210 0.09268 0.00980 0.00277 54 19 O 1S 0.47367 0.42964 -0.33875 0.05215 0.09466 55 1PX -0.07197 -0.01593 0.00633 0.00253 0.00487 56 1PY -0.25711 -0.15232 0.07580 -0.01189 -0.02036 57 1PZ 0.02070 0.02007 -0.03885 0.01026 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 1 1 C 1S -0.31329 0.32634 0.18663 -0.00416 0.24493 2 1PX -0.01842 -0.05537 0.03907 0.02798 -0.09301 3 1PY 0.03382 0.06702 0.13313 0.01891 0.20265 4 1PZ 0.00026 -0.01790 0.10703 0.02076 0.00345 5 2 C 1S -0.14364 -0.12558 -0.21661 -0.03476 -0.20506 6 1PX 0.04408 -0.13567 0.14330 0.08778 -0.13445 7 1PY -0.15777 0.24445 0.14886 0.02411 0.07252 8 1PZ -0.02107 0.00190 0.22550 0.04800 -0.10416 9 3 C 1S 0.11452 -0.15043 -0.23552 -0.10150 0.18764 10 1PX -0.15812 -0.17225 -0.10655 -0.04913 0.04392 11 1PY 0.10558 0.14107 -0.17718 -0.00794 -0.17910 12 1PZ -0.11524 -0.08501 -0.21661 -0.03612 -0.06272 13 4 C 1S 0.37686 0.25396 0.17506 0.10572 -0.22436 14 1PX 0.01631 -0.06090 -0.11030 -0.06740 0.15782 15 1PY -0.00807 0.06978 -0.04450 0.01531 -0.12660 16 1PZ 0.01200 -0.02088 -0.14250 -0.05516 0.09113 17 5 H 1S 0.11424 -0.11201 0.24348 0.04736 -0.06641 18 6 H 1S -0.13801 0.15017 0.18449 0.01923 0.16158 19 7 C 1S 0.26471 -0.26041 0.27558 0.04584 -0.13657 20 1PX 0.06614 0.04451 0.12063 0.06007 0.12140 21 1PY -0.15825 -0.10308 0.05335 0.10341 -0.22555 22 1PZ 0.07082 0.06083 0.16306 -0.06813 0.08530 23 8 C 1S -0.33547 -0.18358 0.25067 0.03590 0.13538 24 1PX -0.05834 0.05447 -0.02304 -0.03273 -0.13165 25 1PY 0.12474 -0.14170 -0.12683 -0.11891 0.20570 26 1PZ -0.05987 0.06648 -0.16672 0.07626 -0.11324 27 9 H 1S 0.16671 0.11899 0.18435 0.08557 -0.14790 28 10 C 1S -0.24212 0.32345 -0.10590 0.11439 -0.23694 29 1PX 0.09566 0.09880 -0.06961 -0.05357 0.02411 30 1PY 0.02692 -0.08060 -0.00926 -0.05518 0.13168 31 1PZ 0.19831 0.16183 -0.17870 -0.08842 0.07240 32 11 C 1S 0.29884 0.26217 -0.04296 -0.15155 0.21145 33 1PX 0.07647 -0.01656 0.08197 -0.01037 0.11089 34 1PY 0.13490 -0.25074 0.19088 0.00726 0.01522 35 1PZ 0.09299 -0.02093 0.09140 -0.08065 0.13661 36 12 H 1S -0.14882 -0.07830 0.24036 0.01710 0.07500 37 13 H 1S -0.11857 0.19703 -0.04711 0.08135 -0.18728 38 14 H 1S 0.15837 0.17143 -0.00709 -0.11080 0.18938 39 15 H 1S -0.12192 0.20297 0.08704 -0.00997 0.20651 40 16 H 1S 0.16068 0.17272 0.08386 0.07088 -0.19840 41 17 S 1S 0.04863 -0.00908 -0.07795 0.48626 0.16511 42 1PX -0.00663 0.04607 0.00324 -0.00174 0.02102 43 1PY -0.02471 -0.02006 0.01871 -0.05945 -0.01557 44 1PZ 0.02891 -0.06762 0.04457 0.06961 -0.00787 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 47 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 48 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 49 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 50 18 O 1S -0.05034 0.05062 0.13600 -0.46263 -0.15588 51 1PX 0.06767 0.08124 -0.09726 0.18368 0.01980 52 1PY 0.04201 -0.00063 -0.08558 0.16083 0.08154 53 1PZ -0.00740 -0.02127 -0.03069 0.16083 0.04600 54 19 O 1S -0.05659 0.04159 0.08325 -0.46898 -0.14907 55 1PX 0.00089 0.01636 0.00748 -0.04843 -0.00602 56 1PY -0.00396 -0.00395 0.03590 -0.22337 -0.09510 57 1PZ 0.00642 -0.01891 0.01488 0.05225 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58670 -0.54655 1 1 C 1S 0.09740 -0.04189 0.04110 -0.01145 -0.00164 2 1PX -0.11128 -0.20704 -0.09409 -0.05518 -0.00447 3 1PY 0.23960 -0.05009 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0.21756 -0.34974 43 1PY -0.01930 0.00617 -0.07840 -0.12508 -0.19341 44 1PZ 0.06153 0.10188 -0.04249 -0.35099 -0.04433 45 1D 0 -0.01043 -0.01005 0.01308 0.02746 0.01870 46 1D+1 -0.00406 -0.01060 0.00632 0.01265 0.03870 47 1D-1 -0.00604 -0.00950 0.02104 0.01384 0.03302 48 1D+2 0.00446 -0.00744 -0.00373 -0.00857 0.04228 49 1D-2 0.00694 0.00214 0.00774 0.01598 -0.00760 50 18 O 1S -0.02524 0.02452 0.01033 -0.07328 -0.25968 51 1PX -0.06850 -0.07695 0.18718 0.42661 0.11839 52 1PY -0.01290 -0.11989 0.01728 0.09789 0.35945 53 1PZ 0.11539 0.05200 -0.02295 -0.17449 0.32369 54 19 O 1S 0.06900 -0.03813 0.11006 0.05872 0.29033 55 1PX -0.01213 0.00791 0.06279 0.18284 -0.17737 56 1PY 0.06420 -0.05234 0.11260 0.00576 0.49731 57 1PZ 0.01495 0.06060 -0.03374 -0.25412 -0.10874 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 1 1 C 1S 0.00514 -0.01667 0.00597 -0.03883 -0.02538 2 1PX 0.13144 -0.00130 -0.08929 0.27784 -0.20259 3 1PY -0.29841 -0.05386 0.22718 0.10768 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-0.01622 -0.22170 -0.05159 -0.07821 44 1PZ 0.22385 0.05490 0.19164 -0.01759 -0.04102 45 1D 0 -0.02786 -0.01572 -0.01900 -0.00639 0.01883 46 1D+1 -0.00694 -0.00166 -0.01652 -0.00018 -0.00071 47 1D-1 0.03850 0.01422 0.04613 0.00329 0.00693 48 1D+2 -0.01764 -0.01375 -0.01094 0.00042 0.02013 49 1D-2 0.04272 0.02791 0.04998 0.00845 0.00591 50 18 O 1S -0.03159 0.06166 0.01909 -0.03927 -0.03520 51 1PX 0.14940 0.02166 0.22496 0.03977 0.08639 52 1PY -0.22496 -0.11538 -0.27639 -0.01792 0.03496 53 1PZ 0.30932 0.03260 0.14432 0.08264 -0.03471 54 19 O 1S 0.15554 -0.02210 0.11523 0.02897 0.04481 55 1PX 0.18869 0.15484 0.36817 0.03613 0.13909 56 1PY 0.18119 -0.07426 0.10703 0.03688 0.07088 57 1PZ 0.18307 0.09332 0.19437 -0.02583 -0.06808 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42619 1 1 C 1S -0.00616 0.03414 -0.00243 0.00931 -0.02431 2 1PX -0.14146 0.13489 -0.31053 0.06150 -0.05688 3 1PY -0.02547 -0.22120 -0.08545 0.04159 0.05405 4 1PZ -0.02488 0.13627 0.00962 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0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612413 Mulliken charges: 1 1 C -0.358002 2 C 0.069560 3 C -0.021836 4 C -0.319890 5 H 0.167764 6 H 0.161016 7 C -0.345805 8 C 0.122760 9 H 0.156597 10 C -0.339800 11 C -0.005659 12 H 0.143177 13 H 0.166725 14 H 0.136606 15 H 0.158951 16 H 0.161127 17 S 1.169944 18 O -0.610821 19 O -0.612413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038035 2 C 0.069560 3 C -0.021836 4 C -0.002166 7 C -0.178041 8 C 0.265937 10 C -0.173074 11 C 0.130946 17 S 1.169944 18 O -0.610821 19 O -0.612413 APT charges: 1 1 C -0.441863 2 C 0.124512 3 C -0.021248 4 C -0.384243 5 H 0.180115 6 H 0.213617 7 C -0.604827 8 C 0.317528 9 H 0.211953 10 C -0.749262 11 C 0.316047 12 H 0.142618 13 H 0.217133 14 H 0.156109 15 H 0.158400 16 H 0.162702 17 S 1.197321 18 O -0.518537 19 O -0.678072 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069846 2 C 0.124512 3 C -0.021248 4 C -0.009589 7 C -0.424712 8 C 0.460147 10 C -0.532129 11 C 0.472157 17 S 1.197321 18 O -0.518537 19 O -0.678072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6160 Y= -1.0776 Z= 1.4841 Tot= 1.9347 N-N= 3.495555565542D+02 E-N=-6.274449118213D+02 KE=-3.453931191554D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168414 -0.927403 2 O -1.107199 -1.027378 3 O -1.071314 -0.931043 4 O -1.014350 -1.021956 5 O -0.990057 -1.003304 6 O -0.899025 -0.909159 7 O -0.848097 -0.862475 8 O -0.772123 -0.773501 9 O -0.748553 -0.638213 10 O -0.716584 -0.719275 11 O -0.633575 -0.629357 12 O -0.607322 -0.580560 13 O -0.601206 -0.604240 14 O -0.586704 -0.497796 15 O -0.546545 -0.405672 16 O -0.539331 -0.464970 17 O -0.525064 -0.511769 18 O -0.518667 -0.434567 19 O -0.510341 -0.528881 20 O -0.490992 -0.485146 21 O -0.471884 -0.380364 22 O -0.454002 -0.435126 23 O -0.443488 -0.394742 24 O -0.433308 -0.382332 25 O -0.426186 -0.355267 26 O -0.402674 -0.386110 27 O -0.369114 -0.361205 28 O -0.350109 -0.281331 29 O -0.307683 -0.336512 30 V -0.030765 -0.281993 31 V -0.015049 -0.177741 32 V 0.022349 -0.140884 33 V 0.028399 -0.244950 34 V 0.044693 -0.247385 35 V 0.084177 -0.212010 36 V 0.101587 -0.068020 37 V 0.133937 -0.221184 38 V 0.138737 -0.224532 39 V 0.152075 -0.239695 40 V 0.166335 -0.180798 41 V 0.173053 -0.214224 42 V 0.188411 -0.249075 43 V 0.195939 -0.212910 44 V 0.208031 -0.210114 45 V 0.209867 -0.233971 46 V 0.211692 -0.217187 47 V 0.214690 -0.225427 48 V 0.219740 -0.241874 49 V 0.222780 -0.243510 50 V 0.227006 -0.244669 51 V 0.228417 -0.232247 52 V 0.238945 -0.253144 53 V 0.275044 -0.067951 54 V 0.285029 -0.126672 55 V 0.290428 -0.107164 56 V 0.297711 -0.108780 57 V 0.326591 -0.045361 Total kinetic energy from orbitals=-3.453931191554D+01 Exact polarizability: 93.865 11.221 130.081 19.078 6.219 92.194 Approx polarizability: 69.766 17.933 123.292 17.781 5.504 75.210 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 --- -482.8502 -1.4408 -1.1450 -0.0510 0.0552 0.4578 Low frequencies --- 1.8044 53.3861 97.6087 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9123016 14.0294400 46.6196935 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 -- -482.8502 53.3861 97.6087 Red. masses -- 9.3143 4.0848 6.4753 Frc consts -- 1.2794 0.0069 0.0363 IR Inten -- 36.8300 0.2384 1.9953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 2 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 3 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 4 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 5 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 6 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 7 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 8 6 0.45 0.19 -0.24 -0.02 0.00 0.06 0.02 -0.01 -0.03 9 1 0.03 -0.01 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 10 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 11 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 12 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 13 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 14 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 15 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.15 -0.24 16 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 17 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 18 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 19 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 4 5 6 A A A Frequencies -- 146.6768 181.2468 222.1892 Red. masses -- 6.8144 10.3129 5.5517 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2153 0.3188 14.9239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 2 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 3 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 4 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 5 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 6 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 7 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 8 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 9 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 10 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 11 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 12 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 13 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 14 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 15 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 16 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 17 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 18 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 19 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8113 296.5608 327.8707 Red. masses -- 4.6265 11.4251 3.0710 Frc consts -- 0.1742 0.5920 0.1945 IR Inten -- 13.9101 40.5928 16.2912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.10 0.04 -0.03 0.06 0.16 0.06 0.19 2 6 0.10 0.01 -0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 3 6 0.13 0.01 -0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 4 6 0.00 -0.11 0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 5 1 0.10 -0.04 -0.03 0.02 -0.02 0.00 0.00 0.03 -0.04 6 1 -0.07 -0.11 0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 7 6 0.02 -0.02 0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 8 6 0.13 0.00 -0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 9 1 -0.02 -0.18 0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 10 6 -0.18 0.01 0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 11 6 -0.24 0.00 0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 12 1 0.21 -0.01 -0.05 0.11 0.00 0.01 -0.04 0.03 0.02 13 1 -0.38 0.01 0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 14 1 -0.47 -0.01 0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 15 1 0.01 -0.02 0.12 0.01 -0.01 0.12 0.20 0.27 0.37 16 1 -0.11 -0.16 0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 17 16 0.01 0.05 -0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 18 8 0.04 -0.03 -0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 19 8 0.02 0.07 0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 10 11 12 A A A Frequencies -- 334.9894 401.4609 427.4665 Red. masses -- 7.2751 2.5836 3.0197 Frc consts -- 0.4810 0.2453 0.3251 IR Inten -- 72.0600 0.0324 2.6795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 2 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 3 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 4 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 5 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 6 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 7 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 8 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 9 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 10 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 11 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 12 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 13 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 14 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 15 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 16 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 17 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 18 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 19 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3198 490.9739 550.0946 Red. masses -- 2.7443 3.6165 3.3713 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1841 3.2487 3.2665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 2 6 0.09 0.13 -0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 3 6 0.02 0.00 0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 4 6 0.08 -0.06 0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 5 1 0.08 -0.10 -0.02 0.16 -0.03 0.06 0.02 0.13 0.17 6 1 -0.04 0.21 -0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 7 6 0.05 0.00 -0.08 0.16 -0.06 0.09 0.06 0.14 0.14 8 6 -0.08 -0.04 0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 9 1 -0.01 -0.21 0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 10 6 0.11 -0.10 -0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 11 6 -0.17 -0.01 -0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 12 1 -0.16 0.07 -0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 13 1 0.42 -0.08 -0.26 0.19 0.16 -0.26 0.00 0.13 0.07 14 1 -0.42 0.03 0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 15 1 -0.26 -0.07 0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.29 16 1 0.22 0.02 -0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 17 16 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 18 8 -0.02 -0.01 0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 19 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8153 603.7401 720.9596 Red. masses -- 1.1846 1.4056 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4533 5.3329 5.5880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.01 2 6 0.02 0.02 -0.04 -0.04 -0.05 0.06 0.22 0.08 -0.20 3 6 0.00 0.01 -0.01 -0.05 -0.06 0.07 -0.24 -0.09 0.20 4 6 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 0.03 -0.03 5 1 -0.15 -0.03 0.12 0.08 0.05 -0.02 -0.27 -0.03 0.31 6 1 0.39 0.18 -0.36 -0.12 -0.09 0.13 -0.30 -0.17 0.30 7 6 -0.06 -0.02 0.04 0.03 0.05 0.03 -0.02 0.03 0.07 8 6 0.05 0.02 0.00 0.02 0.00 -0.07 0.07 0.03 0.02 9 1 -0.24 -0.09 0.20 -0.37 -0.21 0.38 0.30 0.16 -0.31 10 6 -0.02 -0.02 0.02 -0.04 0.05 -0.02 -0.04 -0.05 0.02 11 6 0.04 -0.02 -0.01 -0.01 0.05 -0.03 0.02 0.02 -0.07 12 1 0.08 0.02 -0.01 0.13 0.04 -0.13 0.32 0.15 -0.14 13 1 -0.13 -0.02 0.04 -0.03 0.05 0.02 -0.10 -0.05 0.05 14 1 0.11 -0.02 -0.05 0.01 0.00 -0.07 0.06 0.02 -0.09 15 1 -0.43 -0.19 0.42 0.21 0.07 -0.19 0.03 -0.02 -0.03 16 1 0.20 0.12 -0.20 0.48 0.21 -0.43 -0.06 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3150 823.6100 840.7439 Red. masses -- 1.4031 5.1096 2.8436 Frc consts -- 0.5021 2.0421 1.1843 IR Inten -- 112.2827 0.7732 1.6245 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 0.15 0.07 2 6 0.01 0.02 -0.01 0.00 0.12 -0.12 0.04 0.10 0.09 3 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 -0.09 -0.04 -0.10 4 6 0.00 0.00 -0.01 0.10 -0.08 0.06 -0.12 0.01 -0.12 5 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 0.28 -0.10 0.06 6 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 -0.21 0.39 -0.01 7 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 0.12 -0.01 0.11 8 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 0.01 -0.15 -0.07 9 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 -0.29 0.25 -0.18 10 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 0.06 -0.05 -0.02 11 6 -0.03 0.01 0.04 0.14 -0.15 0.23 0.04 -0.03 0.01 12 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 0.17 -0.21 -0.08 13 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 -0.30 -0.07 0.31 14 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 -0.22 -0.12 0.13 15 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 -0.05 -0.04 -0.09 16 1 -0.03 -0.01 0.05 0.27 0.00 0.16 0.01 0.07 0.04 17 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 0.02 0.07 0.08 0.00 0.01 0.03 0.03 0.04 0.03 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 22 23 24 A A A Frequencies -- 856.1160 916.8058 947.1548 Red. masses -- 2.6351 1.4187 1.5576 Frc consts -- 1.1379 0.7026 0.8233 IR Inten -- 6.6303 2.7848 7.9027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 2 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 3 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 0.04 0.00 4 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 5 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 6 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 7 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 8 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 9 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 10 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 11 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 12 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 13 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 14 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 15 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 16 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 17 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.10 0.14 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 19 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8989 980.5297 989.3911 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4821 2.6614 47.8464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 2 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 3 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 4 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 5 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 6 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 7 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 8 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 9 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 10 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 11 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 12 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 13 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 14 1 -0.23 -0.15 0.10 0.53 -0.09 -0.39 0.24 -0.01 -0.14 15 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 16 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 17 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 18 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 19 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5600 1039.6128 1138.6168 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0381 102.9314 7.8855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 2 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 3 6 -0.02 -0.01 0.02 0.04 0.02 -0.04 0.01 0.02 0.01 4 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 5 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 6 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 8 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 9 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 12 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 13 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 14 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 15 1 0.45 0.20 -0.44 0.15 0.07 -0.15 0.00 -0.02 -0.02 16 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1824 1168.0681 1182.6668 Red. masses -- 1.4809 9.6137 1.0942 Frc consts -- 1.1463 7.7282 0.9017 IR Inten -- 31.9851 180.9306 7.8255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 0.01 2 6 0.06 0.00 0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.04 3 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 0.03 0.01 4 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 -0.01 0.00 5 1 0.07 -0.23 0.05 0.02 0.24 -0.15 -0.09 0.17 -0.09 6 1 0.11 -0.18 0.02 0.00 0.10 -0.06 -0.03 0.05 -0.01 7 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 0.01 -0.02 0.00 8 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 0.02 0.00 0.03 9 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 0.01 0.00 10 6 0.00 -0.02 0.03 0.03 -0.02 0.00 0.01 0.02 0.00 11 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 -0.02 12 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 -0.07 0.20 -0.07 13 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 0.28 0.05 0.56 14 1 0.14 0.44 0.20 0.02 -0.03 0.00 -0.21 -0.62 -0.26 15 1 0.01 0.08 0.05 0.03 0.00 -0.03 -0.01 -0.04 -0.03 16 1 0.07 0.02 0.07 -0.01 -0.01 0.00 0.03 0.00 0.03 17 16 0.01 0.03 0.00 0.12 0.32 0.03 0.01 0.01 0.00 18 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 -0.01 -0.01 -0.01 19 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1243.9477 1305.8647 1328.8560 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6708 15.7657 19.1384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 2 6 0.08 0.00 0.08 -0.03 -0.02 -0.04 0.06 -0.03 0.05 3 6 -0.01 0.11 0.06 -0.02 -0.04 -0.04 0.02 -0.08 -0.02 4 6 -0.01 -0.03 -0.03 0.00 0.01 0.00 0.02 0.00 0.02 5 1 -0.30 0.56 -0.27 -0.05 0.17 -0.06 -0.09 0.11 -0.08 6 1 0.08 -0.13 0.02 -0.24 0.31 -0.09 -0.25 0.32 -0.11 7 6 -0.03 -0.01 -0.02 0.05 -0.05 0.05 -0.02 -0.03 -0.02 8 6 -0.01 -0.02 -0.04 -0.02 0.09 0.00 0.01 0.01 0.04 9 1 -0.11 0.11 -0.05 0.24 -0.30 0.09 -0.25 0.34 -0.09 10 6 0.00 -0.02 -0.01 -0.02 -0.01 -0.05 0.01 0.04 0.01 11 6 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 -0.02 0.01 -0.03 12 1 0.25 -0.55 0.21 0.07 -0.14 0.10 -0.06 0.16 -0.04 13 1 0.02 -0.02 0.02 0.19 0.01 0.40 -0.02 0.03 -0.02 14 1 -0.02 -0.04 -0.02 0.13 0.39 0.15 -0.02 0.01 -0.03 15 1 0.01 0.08 0.06 0.06 0.26 0.19 0.10 0.41 0.31 16 1 0.07 0.02 0.08 0.19 0.07 0.23 -0.32 -0.12 -0.40 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 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 37 38 39 A A A Frequencies -- 1344.5219 1371.1311 1433.9723 Red. masses -- 1.3759 2.4256 4.2647 Frc consts -- 1.4654 2.6867 5.1667 IR Inten -- 4.7706 26.3499 10.1619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 2 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 3 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 4 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 5 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 6 1 0.23 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 7 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 8 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 9 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 10 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 11 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.19 12 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 13 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 14 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 15 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 16 1 -0.29 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2163 1600.3791 1761.1619 Red. masses -- 9.7050 8.6315 9.9170 Frc consts -- 12.7153 13.0252 18.1230 IR Inten -- 233.3584 50.8477 3.2579 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 2 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 3 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 4 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 5 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 6 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 7 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 8 6 -0.21 0.11 -0.22 0.16 -0.22 0.26 -0.01 -0.01 -0.01 9 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 10 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 11 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 12 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 13 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 14 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 15 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 16 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 17 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.09 0.07 0.02 -0.01 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 43 44 45 A A A Frequencies -- 1767.6417 2723.0433 2728.1412 Red. masses -- 9.8021 1.0946 1.0950 Frc consts -- 18.0450 4.7818 4.8015 IR Inten -- 3.6684 37.0389 40.8720 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 2 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 5 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 6 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 7 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 13 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 15 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 16 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 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 46 47 48 A A A Frequencies -- 2736.1276 2743.3519 2753.0347 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1858 23.7540 127.2303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 6 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 8 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 12 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 13 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 14 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 15 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 16 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 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 49 50 51 A A A Frequencies -- 2771.0423 2779.5133 2788.2660 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3673 220.5290 122.7395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.05 -0.01 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 0.00 0.01 -0.04 0.02 -0.04 0.02 -0.01 0.02 5 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 6 1 0.01 0.01 0.01 0.15 0.18 0.24 0.28 0.35 0.47 7 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 -0.07 -0.09 0.28 0.35 0.47 -0.14 -0.18 -0.24 10 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 11 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 0.07 0.11 0.01 0.02 0.04 -0.01 -0.02 -0.03 13 1 -0.05 0.94 -0.03 -0.01 0.13 0.00 0.00 -0.08 0.00 14 1 -0.10 0.10 -0.16 -0.01 0.01 -0.01 0.02 -0.02 0.04 15 1 -0.02 0.02 -0.01 -0.22 0.16 -0.16 -0.43 0.30 -0.30 16 1 -0.04 0.11 0.01 0.23 -0.54 -0.04 -0.12 0.28 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 0.00 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 1393.052431638.217271927.27157 X 0.99027 -0.11575 0.07723 Y 0.11424 0.99317 0.02376 Z -0.07946 -0.01471 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29553 1.10165 0.93642 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.1 (Joules/Mol) 82.37000 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.44 211.03 260.77 319.68 (Kelvin) 363.74 426.68 471.73 481.97 577.61 615.03 655.10 706.40 791.46 858.68 868.65 1037.30 1121.26 1184.99 1209.64 1231.76 1319.08 1362.74 1366.69 1410.76 1423.51 1479.87 1495.77 1638.21 1649.10 1680.59 1701.59 1789.76 1878.85 1911.93 1934.46 1972.75 2063.16 2145.52 2302.59 2533.92 2543.24 3917.85 3925.18 3936.67 3947.07 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115968D-43 -43.935664 -101.165604 Total V=0 0.276628D+17 16.441896 37.858864 Vib (Bot) 0.180441D-57 -57.743665 -132.959702 Vib (Bot) 1 0.387091D+01 0.587813 1.353490 Vib (Bot) 2 0.210352D+01 0.322946 0.743610 Vib (Bot) 3 0.138373D+01 0.141052 0.324784 Vib (Bot) 4 0.110768D+01 0.044416 0.102271 Vib (Bot) 5 0.889429D+00 -0.050889 -0.117176 Vib (Bot) 6 0.770973D+00 -0.112961 -0.260102 Vib (Bot) 7 0.642510D+00 -0.192120 -0.442373 Vib (Bot) 8 0.570622D+00 -0.243651 -0.561028 Vib (Bot) 9 0.556047D+00 -0.254888 -0.586902 Vib (Bot) 10 0.443494D+00 -0.353112 -0.813071 Vib (Bot) 11 0.408412D+00 -0.388901 -0.895478 Vib (Bot) 12 0.375000D+00 -0.425969 -0.980830 Vib (Bot) 13 0.337421D+00 -0.471828 -1.086423 Vib (Bot) 14 0.285257D+00 -0.544764 -1.254365 Vib (Bot) 15 0.251013D+00 -0.600303 -1.382249 Vib (Bot) 16 0.246373D+00 -0.608407 -1.400910 Vib (V=0) 0.430422D+03 2.633894 6.064766 Vib (V=0) 1 0.440307D+01 0.643755 1.482302 Vib (V=0) 2 0.266212D+01 0.425228 0.979124 Vib (V=0) 3 0.197130D+01 0.294752 0.678692 Vib (V=0) 4 0.171530D+01 0.234341 0.539590 Vib (V=0) 5 0.152034D+01 0.181939 0.418931 Vib (V=0) 6 0.141891D+01 0.151955 0.349890 Vib (V=0) 7 0.131414D+01 0.118641 0.273180 Vib (V=0) 8 0.125869D+01 0.099919 0.230071 Vib (V=0) 9 0.124779D+01 0.096141 0.221373 Vib (V=0) 10 0.116835D+01 0.067572 0.155590 Vib (V=0) 11 0.114560D+01 0.059033 0.135929 Vib (V=0) 12 0.112500D+01 0.051152 0.117783 Vib (V=0) 13 0.110320D+01 0.042655 0.098217 Vib (V=0) 14 0.107565D+01 0.031670 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105740D+01 0.024241 0.055817 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750736D+06 5.875487 13.528810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000216 -0.000000117 0.000000282 2 6 -0.000001446 -0.000000236 0.000000479 3 6 -0.000000003 0.000001766 -0.000000969 4 6 0.000000775 0.000000329 -0.000000417 5 1 0.000000058 0.000000009 0.000000282 6 1 -0.000000030 0.000000004 -0.000000007 7 6 0.000001624 0.000007000 -0.000002706 8 6 -0.000001252 0.000003125 -0.000004621 9 1 0.000000020 0.000000002 -0.000000015 10 6 0.000008989 -0.000002455 0.000005936 11 6 -0.000001185 -0.000008025 -0.000002039 12 1 -0.000002441 -0.000000870 0.000000559 13 1 -0.000001319 -0.000000187 0.000000988 14 1 -0.000000795 0.000000041 0.000000491 15 1 0.000000087 0.000000068 -0.000000084 16 1 0.000000119 0.000000070 -0.000000145 17 16 0.000003577 0.000003617 0.000009035 18 8 -0.000006808 -0.000004664 -0.000007111 19 8 0.000000246 0.000000524 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009035 RMS 0.000003045 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011375 RMS 0.000002239 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 --- -0.07497 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05447 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22372 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62495 0.75610 0.76644 Eigenvalues --- 0.81661 Eigenvectors required to have negative eigenvalues: R14 R18 D12 D23 R15 1 -0.76460 0.23252 -0.18914 0.18348 -0.16938 D24 R12 R11 D27 D10 1 0.16461 0.16226 0.15559 -0.15018 -0.14113 Angle between quadratic step and forces= 81.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015967 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R2 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R3 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R4 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R7 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R8 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R9 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R10 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R11 2.62152 0.00001 0.00000 0.00001 0.00001 2.62153 R12 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R13 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R14 3.62413 0.00000 0.00000 0.00012 0.00012 3.62425 R15 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R16 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R17 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R18 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A2 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A3 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A4 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A5 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A6 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A7 2.16630 0.00000 0.00000 -0.00001 -0.00001 2.16630 A8 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A9 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A10 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A11 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A12 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A13 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A14 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A15 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A16 2.08642 0.00000 0.00000 0.00004 0.00004 2.08647 A17 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A18 1.63244 0.00000 0.00000 -0.00008 -0.00008 1.63235 A19 2.11136 0.00000 0.00000 -0.00002 -0.00002 2.11134 A20 1.67342 0.00000 0.00000 -0.00002 -0.00002 1.67340 A21 1.66835 0.00000 0.00000 0.00005 0.00005 1.66841 A22 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A23 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A24 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A25 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A26 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A27 2.08356 0.00000 0.00000 0.00001 0.00001 2.08356 A28 2.28110 0.00000 0.00000 -0.00002 -0.00002 2.28108 A29 2.09587 -0.00001 0.00000 -0.00005 -0.00005 2.09583 D1 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D2 0.01984 0.00000 0.00000 0.00001 0.00001 0.01985 D3 -0.00751 0.00000 0.00000 0.00001 0.00001 -0.00750 D4 -3.13210 0.00000 0.00000 0.00002 0.00002 -3.13208 D5 -0.00980 0.00000 0.00000 0.00028 0.00028 -0.00952 D6 -3.13870 0.00000 0.00000 0.00022 0.00022 -3.13848 D7 3.11575 0.00000 0.00000 0.00027 0.00027 3.11602 D8 -0.01316 0.00000 0.00000 0.00022 0.00022 -0.01294 D9 -0.11684 0.00000 0.00000 -0.00011 -0.00011 -0.11695 D10 2.64975 0.00000 0.00000 -0.00013 -0.00013 2.64963 D11 3.04045 0.00000 0.00000 -0.00010 -0.00010 3.04035 D12 -0.47614 0.00000 0.00000 -0.00012 -0.00012 -0.47625 D13 3.13337 0.00000 0.00000 -0.00001 -0.00001 3.13336 D14 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D15 -0.02157 0.00000 0.00000 0.00005 0.00005 -0.02153 D16 3.12212 0.00000 0.00000 0.00005 0.00005 3.12218 D17 0.51217 0.00000 0.00000 -0.00022 -0.00022 0.51195 D18 -2.92493 0.00000 0.00000 -0.00017 -0.00017 -2.92510 D19 -1.21218 0.00000 0.00000 -0.00016 -0.00016 -1.21234 D20 -2.61720 0.00000 0.00000 -0.00028 -0.00028 -2.61748 D21 0.22888 0.00000 0.00000 -0.00023 -0.00023 0.22865 D22 1.94163 0.00000 0.00000 -0.00021 -0.00021 1.94142 D23 0.49156 0.00000 0.00000 0.00000 0.00000 0.49156 D24 -2.77947 0.00000 0.00000 0.00003 0.00003 -2.77944 D25 -3.04093 0.00000 0.00000 -0.00002 -0.00002 -3.04095 D26 -0.02877 0.00000 0.00000 0.00001 0.00001 -0.02877 D27 -0.53193 0.00000 0.00000 0.00011 0.00011 -0.53181 D28 2.77173 0.00000 0.00000 0.00004 0.00004 2.77177 D29 2.91651 0.00000 0.00000 0.00006 0.00006 2.91657 D30 -0.06302 0.00000 0.00000 -0.00001 -0.00001 -0.06303 D31 1.16878 0.00000 0.00000 0.00001 0.00001 1.16880 D32 -1.81075 0.00000 0.00000 -0.00006 -0.00006 -1.81080 D33 0.97743 0.00000 0.00000 0.00007 0.00007 0.97750 D34 -1.12042 0.00000 0.00000 0.00004 0.00004 -1.12037 D35 3.03350 0.00000 0.00000 0.00006 0.00006 3.03355 D36 0.02234 0.00000 0.00000 -0.00001 -0.00001 0.02233 D37 -2.99128 0.00000 0.00000 -0.00003 -0.00003 -2.99131 D38 3.00278 0.00000 0.00000 0.00006 0.00006 3.00284 D39 -0.01084 0.00000 0.00000 0.00004 0.00004 -0.01080 D40 -1.84489 0.00000 0.00000 -0.00005 -0.00005 -1.84495 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.322807D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.08 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0796 -DE/DX = 0.0 ! ! R4 R(2,3) 1.487 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.34 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4877 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0806 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0816 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3872 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3929 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0917 -DE/DX = 0.0 ! ! R14 R(8,18) 1.9178 -DE/DX = 0.0 ! ! R15 R(10,11) 1.41 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0844 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0904 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.2968 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.6917 -DE/DX = 0.0 ! ! A3 A(6,1,15) 113.0092 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3444 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4025 -DE/DX = 0.0 ! ! A6 A(3,2,7) 115.2465 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.1201 -DE/DX = 0.0 ! ! A8 A(2,3,8) 115.1684 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.7075 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.5075 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.4153 -DE/DX = 0.0 ! ! A12 A(9,4,16) 113.0771 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.2525 -DE/DX = 0.0 ! ! A14 A(2,7,11) 119.6327 -DE/DX = 0.0 ! ! A15 A(5,7,11) 120.443 -DE/DX = 0.0 ! ! A16 A(3,8,10) 119.5433 -DE/DX = 0.0 ! ! A17 A(3,8,12) 117.216 -DE/DX = 0.0 ! ! A18 A(3,8,18) 93.5318 -DE/DX = 0.0 ! ! A19 A(10,8,12) 120.9722 -DE/DX = 0.0 ! ! A20 A(10,8,18) 95.8796 -DE/DX = 0.0 ! ! A21 A(12,8,18) 95.5896 -DE/DX = 0.0 ! ! A22 A(8,10,11) 117.9554 -DE/DX = 0.0 ! ! A23 A(8,10,13) 120.9612 -DE/DX = 0.0 ! ! A24 A(11,10,13) 120.4217 -DE/DX = 0.0 ! ! A25 A(7,11,10) 119.7082 -DE/DX = 0.0 ! ! A26 A(7,11,14) 120.5004 -DE/DX = 0.0 ! ! A27 A(10,11,14) 119.3789 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6975 -DE/DX = 0.0 ! ! A29 A(8,18,17) 120.0848 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.8374 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 1.1367 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -0.4301 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -179.456 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.5615 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -179.8345 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 178.5193 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.7538 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -6.6947 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 151.8198 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 174.205 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -27.2805 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 179.5291 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -0.3504 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -1.2361 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) 178.8844 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) 29.3454 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) -167.5861 -DE/DX = 0.0 ! ! D19 D(2,3,8,18) -69.4527 -DE/DX = 0.0 ! ! D20 D(4,3,8,10) -149.9547 -DE/DX = 0.0 ! ! D21 D(4,3,8,12) 13.1139 -DE/DX = 0.0 ! ! D22 D(4,3,8,18) 111.2472 -DE/DX = 0.0 ! ! D23 D(2,7,11,10) 28.1641 -DE/DX = 0.0 ! ! D24 D(2,7,11,14) -159.2519 -DE/DX = 0.0 ! ! D25 D(5,7,11,10) -174.2326 -DE/DX = 0.0 ! ! D26 D(5,7,11,14) -1.6486 -DE/DX = 0.0 ! ! D27 D(3,8,10,11) -30.4771 -DE/DX = 0.0 ! ! D28 D(3,8,10,13) 158.8083 -DE/DX = 0.0 ! ! D29 D(12,8,10,11) 167.1038 -DE/DX = 0.0 ! ! D30 D(12,8,10,13) -3.6107 -DE/DX = 0.0 ! ! D31 D(18,8,10,11) 66.9664 -DE/DX = 0.0 ! ! D32 D(18,8,10,13) -103.7481 -DE/DX = 0.0 ! ! D33 D(3,8,18,17) 56.0028 -DE/DX = 0.0 ! ! D34 D(10,8,18,17) -64.1951 -DE/DX = 0.0 ! ! D35 D(12,8,18,17) 173.8066 -DE/DX = 0.0 ! ! D36 D(8,10,11,7) 1.2798 -DE/DX = 0.0 ! ! D37 D(8,10,11,14) -171.3878 -DE/DX = 0.0 ! ! D38 D(13,10,11,7) 172.0465 -DE/DX = 0.0 ! ! D39 D(13,10,11,14) -0.6211 -DE/DX = 0.0 ! ! D40 D(19,17,18,8) -105.7047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H8O2S1|JJB215|28-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.9794202941,2.1250526624,0.9732822015|C,-0 .7238743229,0.8401013048,0.6853743288|C,-1.4141419101,0.0925417294,-0. 3989587021|C,-2.3625344308,0.6166215957,-1.1872759644|H,0.8534130342,0 .6148677925,2.1907936414|H,-0.4757698852,2.6680270345,1.759406795|C,0. 2676362146,0.0595706742,1.4575993108|C,-0.9922656663,-1.3252186062,-0. 5577043895|H,-2.8526990586,0.066189096,-1.9775339564|C,-0.5357734111,- 2.0341890217,0.550925158|C,0.1205638426,-1.3151950798,1.5709293321|H,- 1.3154466214,-1.8440200751,-1.4622683507|H,-0.5454397975,-3.1185237197 ,0.5624078628|H,0.6107490857,-1.8595098485,2.3786808884|H,-1.700481850 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 19:05:39 2017.