Entering Link 1 = C:\G09W\l1.exe PID= 4904. 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 15-Dec-2017 ****************************************** %chk=H:\Transition States\Exercise 3\Second fragment\second_exo_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54498 -0.3997 1.75346 C -0.10348 -1.62107 1.1697 C 0.69776 -1.56014 0.04987 C 1.5552 -0.3694 -0.19246 C 1.05432 0.91072 0.37726 C -0.15933 0.80415 1.21055 H -0.51639 -2.56188 1.52005 H -1.28249 -0.439 2.55768 H -0.57372 1.73942 1.58994 C 2.71001 -0.48652 -0.86263 C 1.65525 2.09258 0.17005 H 3.38456 0.33926 -1.03986 H 3.06425 -1.41869 -1.27918 H 2.54779 2.21385 -0.42464 H 1.30165 3.02108 0.5916 S -1.4086 0.36419 -0.7909 O -0.67348 -0.83429 -1.1728 O -2.76148 0.52222 -0.37286 H 0.90313 -2.44827 -0.5506 Add virtual bond connecting atoms O17 and C3 Dist= 3.73D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3758 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3783 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4872 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.9754 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.488 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.3403 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.476 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.342 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.091 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0809 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4569 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4248 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1252 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.7192 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.7626 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.3866 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.549 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 121.4435 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.195 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 96.6376 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 121.355 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 90.2958 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 116.9576 calculate D2E/DX2 analytically ! ! A12 A(17,3,19) 95.1105 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.616 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.5481 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 123.8236 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.5193 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 123.2165 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 121.2621 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.0938 calculate D2E/DX2 analytically ! ! A20 A(1,6,9) 120.4256 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 116.5328 calculate D2E/DX2 analytically ! ! A22 A(4,10,12) 123.5679 calculate D2E/DX2 analytically ! ! A23 A(4,10,13) 123.4021 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 113.0297 calculate D2E/DX2 analytically ! ! A25 A(5,11,14) 123.6637 calculate D2E/DX2 analytically ! ! A26 A(5,11,15) 123.4108 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 112.9218 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 130.3348 calculate D2E/DX2 analytically ! ! A29 A(3,17,16) 119.3587 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7632 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -171.8631 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 172.097 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 0.9971 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -22.6244 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 173.8052 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 164.6631 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,9) 1.0928 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 26.5302 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -67.698 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,19) -167.8302 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -162.5464 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,17) 103.2254 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,19) 3.0932 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -28.308 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 150.4642 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,5) 69.5512 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,10) -111.6765 calculate D2E/DX2 analytically ! ! D19 D(19,3,4,5) 165.438 calculate D2E/DX2 analytically ! ! D20 D(19,3,4,10) -15.7898 calculate D2E/DX2 analytically ! ! D21 D(2,3,17,16) 52.5354 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,16) -67.9252 calculate D2E/DX2 analytically ! ! D23 D(19,3,17,16) 174.9708 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 5.417 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) -175.114 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -173.3103 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 6.1587 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,12) -178.053 calculate D2E/DX2 analytically ! ! D29 D(3,4,10,13) 1.7428 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,12) 0.6143 calculate D2E/DX2 analytically ! ! D31 D(5,4,10,13) -179.5899 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) 19.1914 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) -176.6275 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) -160.2889 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,9) 3.8922 calculate D2E/DX2 analytically ! ! D36 D(4,5,11,14) 0.0276 calculate D2E/DX2 analytically ! ! D37 D(4,5,11,15) -179.2223 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,14) 179.467 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,15) 0.2171 calculate D2E/DX2 analytically ! ! D40 D(18,16,17,3) -107.6061 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 -0.544976 -0.399704 1.753456 2 6 0 -0.103483 -1.621072 1.169703 3 6 0 0.697763 -1.560138 0.049872 4 6 0 1.555198 -0.369400 -0.192463 5 6 0 1.054316 0.910719 0.377256 6 6 0 -0.159334 0.804153 1.210545 7 1 0 -0.516394 -2.561883 1.520045 8 1 0 -1.282485 -0.439004 2.557684 9 1 0 -0.573716 1.739423 1.589940 10 6 0 2.710009 -0.486516 -0.862633 11 6 0 1.655249 2.092584 0.170049 12 1 0 3.384561 0.339255 -1.039855 13 1 0 3.064248 -1.418685 -1.279183 14 1 0 2.547794 2.213846 -0.424642 15 1 0 1.301645 3.021084 0.591600 16 16 0 -1.408595 0.364191 -0.790900 17 8 0 -0.673483 -0.834292 -1.172803 18 8 0 -2.761482 0.522220 -0.372859 19 1 0 0.903128 -2.448270 -0.550599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423876 0.000000 3 C 2.406908 1.378307 0.000000 4 C 2.863259 2.484633 1.487205 0.000000 5 C 2.483721 2.894553 2.517825 1.488008 0.000000 6 C 1.375770 2.426212 2.769774 2.507046 1.476033 7 H 2.174929 1.085523 2.153852 3.468596 3.978952 8 H 1.091900 2.171134 3.386362 3.952290 3.469389 9 H 2.145560 3.419159 3.856886 3.486599 2.192679 10 C 4.176887 3.651485 2.456515 1.340311 2.496179 11 C 3.682345 4.228911 3.778042 2.490540 1.341961 12 H 4.877490 4.570720 3.466134 2.137015 2.786542 13 H 4.823040 4.009055 2.717839 2.135226 3.494244 14 H 4.597823 4.927251 4.229744 2.777105 2.138143 15 H 4.057303 4.884486 4.652498 3.489187 2.135593 16 S 2.793407 3.080349 2.974338 3.111326 2.780146 17 O 2.961144 2.535992 1.975374 2.478752 2.903969 18 O 3.206877 3.746753 4.059716 4.411491 3.908186 19 H 3.406215 2.157999 1.091567 2.207976 3.488062 6 7 8 9 10 6 C 0.000000 7 H 3.399041 0.000000 8 H 2.149812 2.483990 0.000000 9 H 1.091047 4.302256 2.486851 0.000000 10 C 3.767894 4.515969 5.257455 4.663986 0.000000 11 C 2.456705 5.310611 4.554121 2.666289 2.971651 12 H 4.223698 5.494282 5.943845 4.954215 1.080891 13 H 4.640176 4.686531 5.880086 5.607165 1.080712 14 H 3.462602 5.998220 5.531990 3.745323 2.740457 15 H 2.726231 5.944476 4.745042 2.481193 4.049882 16 S 2.400000 3.833849 3.445873 2.873445 4.206156 17 O 2.937550 3.203229 3.800483 3.777130 3.415431 18 O 3.059057 4.258544 3.420448 3.181271 5.585216 19 H 3.848209 2.513069 4.298311 4.929477 2.685268 11 12 13 14 15 11 C 0.000000 12 H 2.743820 0.000000 13 H 4.051489 1.802840 0.000000 14 H 1.079351 2.143072 3.767260 0.000000 15 H 1.079284 3.767279 5.130122 1.799241 0.000000 16 S 3.646629 4.799682 4.839772 4.382737 4.039281 17 O 3.974022 4.226418 3.784635 4.497501 4.677411 18 O 4.718930 6.184837 6.207066 5.572494 4.866570 19 H 4.658795 3.763931 2.502263 4.945313 5.601542 16 17 18 19 16 S 0.000000 17 O 1.456915 0.000000 18 O 1.424793 2.615296 0.000000 19 H 3.648526 2.340463 4.720675 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 -0.544976 -0.399704 1.753456 2 6 0 -0.103483 -1.621072 1.169703 3 6 0 0.697763 -1.560138 0.049872 4 6 0 1.555198 -0.369400 -0.192463 5 6 0 1.054316 0.910719 0.377256 6 6 0 -0.159334 0.804153 1.210545 7 1 0 -0.516394 -2.561883 1.520045 8 1 0 -1.282485 -0.439004 2.557684 9 1 0 -0.573716 1.739423 1.589940 10 6 0 2.710009 -0.486516 -0.862633 11 6 0 1.655249 2.092584 0.170049 12 1 0 3.384561 0.339255 -1.039855 13 1 0 3.064248 -1.418685 -1.279183 14 1 0 2.547794 2.213846 -0.424642 15 1 0 1.301645 3.021084 0.591600 16 16 0 -1.408595 0.364191 -0.790900 17 8 0 -0.673483 -0.834292 -1.172803 18 8 0 -2.761482 0.522220 -0.372859 19 1 0 0.903128 -2.448270 -0.550599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5309050 0.9368623 0.8598469 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.029855200586 -0.755331189101 3.313551540168 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 -0.195554224609 -3.063382174499 2.210418240918 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.318581274654 -2.948233525963 0.094244335803 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 2.938898487933 -0.698064728233 -0.363702446610 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.992368561051 1.721009551539 0.712910436091 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.301097549970 1.519628880806 2.287598435637 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.975842842210 -4.841257346654 2.872468673766 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.423545227380 -0.829597496405 4.833322208567 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.084166133495 3.287033001621 3.004551081824 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 5.121175024337 -0.919381783964 -1.630140209086 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 3.127967242638 3.954410784848 0.321345953274 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 6.395893488035 0.641099318797 -1.965041253808 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 5.790589808756 -2.680925869772 -2.417305629740 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 4.814632842359 4.183562840229 -0.802457170417 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 2.459752434663 5.709021465535 1.117961894319 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 S16 Shell 16 SPD 6 bf 40 - 48 -2.661858666539 0.688221072881 -1.494584484396 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 O17 Shell 17 SP 6 bf 49 - 52 -1.272698195331 -1.576583501986 -2.216276563723 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 O18 Shell 18 SP 6 bf 53 - 56 -5.218444600339 0.986852475010 -0.704601482078 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 H19 Shell 19 S 6 bf 57 - 57 1.706664966569 -4.626559756244 -1.040481404937 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1284685569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.600243969234E-02 A.U. after 20 cycles NFock= 19 Conv=0.93D-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=1.40D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.00D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.40D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.62D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.02D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.23D-07 Max=5.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.52D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.73D-09 Max=4.49D-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 -- -1.17459 -1.11020 -1.07752 -1.01708 -0.99388 Alpha occ. eigenvalues -- -0.90256 -0.84724 -0.77325 -0.74721 -0.71959 Alpha occ. eigenvalues -- -0.63447 -0.61021 -0.60159 -0.58368 -0.54782 Alpha occ. eigenvalues -- -0.54351 -0.52759 -0.52335 -0.51340 -0.49283 Alpha occ. eigenvalues -- -0.47598 -0.45564 -0.44386 -0.43659 -0.42831 Alpha occ. eigenvalues -- -0.40416 -0.37618 -0.35008 -0.31497 Alpha virt. eigenvalues -- -0.03122 -0.01612 0.01425 0.02677 0.04687 Alpha virt. eigenvalues -- 0.08197 0.09953 0.13358 0.13599 0.14982 Alpha virt. eigenvalues -- 0.16440 0.17453 0.18780 0.19498 0.20437 Alpha virt. eigenvalues -- 0.20976 0.21121 0.21308 0.21752 0.22118 Alpha virt. eigenvalues -- 0.22288 0.22782 0.23455 0.27635 0.28638 Alpha virt. eigenvalues -- 0.29139 0.29777 0.32846 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17459 -1.11020 -1.07752 -1.01708 -0.99388 1 1 C 1S 0.10682 -0.24992 -0.20512 0.38586 -0.13879 2 1PX 0.00826 -0.06128 -0.04326 0.02406 -0.00382 3 1PY 0.01290 -0.00435 -0.01487 -0.03761 -0.13375 4 1PZ -0.04726 0.08001 0.04871 -0.05449 0.00385 5 2 C 1S 0.08272 -0.25533 -0.18054 0.35010 0.16777 6 1PX -0.00216 -0.03414 -0.02688 -0.02334 0.07680 7 1PY 0.03999 -0.08756 -0.06018 0.08547 -0.04751 8 1PZ -0.01967 0.05440 0.01621 0.00755 -0.10100 9 3 C 1S 0.07201 -0.28976 -0.18232 0.11267 0.37446 10 1PX -0.02434 0.01857 -0.02346 -0.12395 0.04817 11 1PY 0.03317 -0.08631 -0.04081 -0.04317 0.01241 12 1PZ 0.01395 -0.04156 -0.05286 0.11728 -0.00392 13 4 C 1S 0.06207 -0.30750 -0.23679 -0.31602 0.29340 14 1PX -0.03125 0.05820 0.00648 -0.13538 0.06899 15 1PY 0.00413 -0.00394 -0.01177 -0.09400 -0.18899 16 1PZ 0.01226 -0.03214 -0.02809 0.06945 -0.07522 17 5 C 1S 0.07830 -0.29312 -0.24230 -0.29568 -0.32845 18 1PX -0.03037 0.02362 0.00050 -0.13842 0.06025 19 1PY -0.02219 0.06268 0.02764 -0.06819 -0.17815 20 1PZ 0.00267 -0.00032 -0.01089 0.09128 -0.07099 21 6 C 1S 0.11625 -0.25207 -0.21453 0.14499 -0.35163 22 1PX -0.01350 -0.05250 -0.03475 -0.09517 -0.05043 23 1PY -0.03873 0.08167 0.05045 -0.13932 -0.03180 24 1PZ -0.03092 0.02899 0.00695 0.08380 0.01618 25 7 H 1S 0.02154 -0.07093 -0.05270 0.12972 0.06705 26 8 H 1S 0.03153 -0.06911 -0.06440 0.14785 -0.05816 27 9 H 1S 0.03770 -0.07092 -0.07434 0.03745 -0.16355 28 10 C 1S 0.01366 -0.13645 -0.13231 -0.34500 0.30696 29 1PX -0.01219 0.07146 0.05537 0.08690 -0.09017 30 1PY 0.00164 -0.00801 -0.00947 -0.04272 -0.04576 31 1PZ 0.00607 -0.04122 -0.03778 -0.05463 0.04171 32 11 C 1S 0.02164 -0.12651 -0.13024 -0.31985 -0.33146 33 1PX -0.01139 0.03311 0.02701 0.02019 0.08206 34 1PY -0.01505 0.07103 0.06227 0.10518 0.07175 35 1PZ 0.00257 -0.00890 -0.01130 0.00613 -0.04288 36 12 H 1S 0.00413 -0.04673 -0.04910 -0.15098 0.09021 37 13 H 1S 0.00385 -0.04528 -0.04429 -0.11850 0.14040 38 14 H 1S 0.00565 -0.04454 -0.04768 -0.14276 -0.10200 39 15 H 1S 0.00772 -0.04028 -0.04424 -0.10733 -0.14650 40 16 S 1S 0.61690 0.07176 0.09105 -0.03659 -0.01907 41 1PX -0.13117 -0.29160 0.24419 0.00275 -0.04554 42 1PY -0.16663 0.11870 -0.23008 0.01044 -0.01596 43 1PZ 0.04821 0.04451 -0.14547 0.04072 -0.02088 44 1D 0 -0.04795 -0.00939 -0.01140 0.00681 -0.00571 45 1D+1 -0.04540 -0.02317 0.00065 0.00650 -0.00528 46 1D-1 0.02523 -0.00377 0.02274 -0.00595 -0.00390 47 1D+2 0.03628 0.04687 -0.05304 -0.00158 0.00658 48 1D-2 -0.05794 0.00950 -0.03791 0.00619 -0.00292 49 17 O 1S 0.39621 -0.29866 0.56658 -0.05873 0.02902 50 1PX -0.12922 -0.01906 -0.10594 0.01624 0.03745 51 1PY 0.17271 -0.06243 0.15982 -0.03206 -0.03178 52 1PZ 0.08376 -0.06144 0.02309 0.02428 0.02255 53 18 O 1S 0.46687 0.43120 -0.35932 -0.02496 0.06693 54 1PX 0.24952 0.14100 -0.09303 -0.00837 0.00698 55 1PY -0.05767 -0.00813 -0.01549 0.00170 -0.00627 56 1PZ -0.07356 -0.05290 0.01571 0.01361 -0.01180 57 19 H 1S 0.01693 -0.09061 -0.05690 0.02324 0.17264 6 7 8 9 10 O O O O O Eigenvalues -- -0.90256 -0.84724 -0.77325 -0.74721 -0.71959 1 1 C 1S 0.28908 0.27804 -0.05901 -0.14546 0.20413 2 1PX -0.03488 -0.06142 -0.02314 0.02040 -0.10550 3 1PY 0.18640 -0.22339 0.22864 -0.02478 0.09180 4 1PZ 0.02779 0.06262 0.00874 -0.07399 0.08954 5 2 C 1S -0.26442 0.31181 -0.10696 0.10852 -0.23713 6 1PX -0.09852 -0.13690 0.09211 0.03673 0.01207 7 1PY 0.11648 0.01540 -0.09629 -0.08724 0.14994 8 1PZ 0.15202 0.15843 -0.15404 -0.04884 0.01518 9 3 C 1S -0.32999 -0.18880 0.25924 0.02132 0.12988 10 1PX 0.10488 -0.09934 0.01296 -0.02281 0.18816 11 1PY 0.07857 -0.08960 -0.17776 -0.08091 0.11826 12 1PZ -0.09384 0.09490 -0.10226 0.11111 -0.14661 13 4 C 1S 0.12076 -0.15667 -0.22790 -0.09867 0.19082 14 1PX 0.18602 0.21503 0.06930 0.04983 -0.08962 15 1PY 0.01427 0.05189 -0.27435 -0.01644 -0.16601 16 1PZ -0.10331 -0.09996 -0.11331 -0.01632 -0.00565 17 5 C 1S -0.13735 -0.14126 -0.22058 -0.01648 -0.20397 18 1PX -0.08075 0.18150 -0.12274 -0.08769 0.14631 19 1PY -0.14765 0.19134 0.24939 0.04821 -0.01237 20 1PZ 0.04017 -0.07234 0.12896 0.02547 -0.11573 21 6 C 1S 0.27506 -0.24039 0.27691 0.04518 -0.13448 22 1PX -0.11132 -0.08790 -0.11167 -0.00519 -0.18798 23 1PY -0.10202 -0.06676 0.14324 0.08118 -0.14882 24 1PZ 0.10617 0.09171 0.10752 -0.10420 0.13117 25 7 H 1S -0.12682 0.19133 -0.04924 0.07578 -0.18677 26 8 H 1S 0.14862 0.17963 -0.01835 -0.10689 0.17444 27 9 H 1S 0.11770 -0.10142 0.24581 0.04271 -0.06733 28 10 C 1S 0.36711 0.26547 0.17027 0.11002 -0.22577 29 1PX -0.02159 0.08356 0.10453 0.07775 -0.19687 30 1PY 0.00044 0.04057 -0.12270 -0.01764 -0.04001 31 1PZ 0.01237 -0.03513 -0.09081 -0.04145 0.09237 32 11 C 1S -0.32073 0.32096 0.18447 -0.02946 0.24105 33 1PX 0.02470 0.07423 -0.01379 -0.03351 0.13711 34 1PY 0.02445 0.05115 0.17811 0.01561 0.16809 35 1PZ -0.00929 -0.03620 0.04127 0.01074 -0.07107 36 12 H 1S 0.15523 0.18002 0.07902 0.07552 -0.19814 37 13 H 1S 0.16159 0.12599 0.18260 0.08573 -0.14964 38 14 H 1S -0.12646 0.20401 0.08555 -0.02842 0.20774 39 15 H 1S -0.14243 0.15185 0.18865 0.00229 0.16079 40 16 S 1S 0.03027 -0.02377 -0.07097 0.48516 0.17270 41 1PX 0.02834 -0.03314 -0.00699 0.06618 0.00544 42 1PY 0.00311 -0.04384 0.01277 0.04512 0.00956 43 1PZ 0.01806 -0.04282 0.03955 0.00619 -0.00202 44 1D 0 0.00669 -0.00186 0.00284 0.00779 0.00256 45 1D+1 0.00229 -0.00541 0.00210 0.00823 -0.00143 46 1D-1 0.00425 0.00399 -0.00191 0.00006 -0.00409 47 1D+2 -0.00585 -0.00870 0.00043 -0.01090 0.00236 48 1D-2 0.00060 -0.00327 0.00319 0.00479 -0.00102 49 17 O 1S -0.03110 0.03718 0.11882 -0.47146 -0.16116 50 1PX -0.03534 -0.07010 0.06146 -0.15306 -0.00413 51 1PY 0.04334 0.00511 -0.09395 0.23975 0.08680 52 1PZ -0.03091 -0.03227 0.01187 0.06930 0.03216 53 18 O 1S -0.06333 -0.00139 0.05625 -0.47034 -0.17542 54 1PX 0.00400 -0.00978 -0.02180 0.23513 0.10418 55 1PY 0.00180 -0.01174 0.00898 -0.01615 -0.01306 56 1PZ 0.01004 -0.00977 0.02298 -0.06204 -0.02895 57 19 H 1S -0.14325 -0.08065 0.24116 0.00682 0.06924 11 12 13 14 15 O O O O O Eigenvalues -- -0.63447 -0.61021 -0.60159 -0.58368 -0.54782 1 1 C 1S -0.03566 0.00055 -0.17016 -0.07434 0.00463 2 1PX 0.22311 -0.11199 0.12375 -0.15599 0.13386 3 1PY 0.05966 0.27654 0.09286 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1PX 0.79027 42 1PY 0.00000 0.86364 43 1PZ 0.00000 0.00000 0.80618 44 1D 0 0.00000 0.00000 0.00000 0.06131 45 1D+1 0.00000 0.00000 0.00000 0.00000 0.09313 46 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D-1 0.04162 47 1D+2 0.00000 0.10783 48 1D-2 0.00000 0.00000 0.17353 49 17 O 1S 0.00000 0.00000 0.00000 1.88569 50 1PX 0.00000 0.00000 0.00000 0.00000 1.55985 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 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0.85363 27 9 H 1S 0.83133 28 10 C 1S 1.12352 29 1PX 1.03967 30 1PY 1.14767 31 1PZ 1.02264 32 11 C 1S 1.12120 33 1PX 1.11047 34 1PY 1.06414 35 1PZ 1.10219 36 12 H 1S 0.84040 37 13 H 1S 0.84176 38 14 H 1S 0.83841 39 15 H 1S 0.83931 40 16 S 1S 1.88328 41 1PX 0.79027 42 1PY 0.86364 43 1PZ 0.80618 44 1D 0 0.06131 45 1D+1 0.09313 46 1D-1 0.04162 47 1D+2 0.10783 48 1D-2 0.17353 49 17 O 1S 1.88569 50 1PX 1.55985 51 1PY 1.57940 52 1PZ 1.58863 53 18 O 1S 1.87447 54 1PX 1.45860 55 1PY 1.65861 56 1PZ 1.62277 57 19 H 1S 0.85400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.014807 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.336716 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.998143 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.907229 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324168 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853632 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831334 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.333491 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.397995 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840402 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841757 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838414 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839311 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.820803 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.613570 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.614454 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 S 0.000000 17 O 0.000000 18 O 0.000000 19 H 0.854004 Mulliken charges: 1 1 C -0.014807 2 C -0.336716 3 C 0.090645 4 C 0.001857 5 C 0.092771 6 C -0.324168 7 H 0.169583 8 H 0.146368 9 H 0.168666 10 C -0.333491 11 C -0.397995 12 H 0.159598 13 H 0.158243 14 H 0.161586 15 H 0.160689 16 S 1.179197 17 O -0.613570 18 O -0.614454 19 H 0.145996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.131561 2 C -0.167133 3 C 0.236641 4 C 0.001857 5 C 0.092771 6 C -0.155502 10 C -0.015650 11 C -0.075720 16 S 1.179197 17 O -0.613570 18 O -0.614454 APT charges: 1 1 C -0.014807 2 C -0.336716 3 C 0.090645 4 C 0.001857 5 C 0.092771 6 C -0.324168 7 H 0.169583 8 H 0.146368 9 H 0.168666 10 C -0.333491 11 C -0.397995 12 H 0.159598 13 H 0.158243 14 H 0.161586 15 H 0.160689 16 S 1.179197 17 O -0.613570 18 O -0.614454 19 H 0.145996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.131561 2 C -0.167133 3 C 0.236641 4 C 0.001857 5 C 0.092771 6 C -0.155502 10 C -0.015650 11 C -0.075720 16 S 1.179197 17 O -0.613570 18 O -0.614454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1486 Y= 0.3799 Z= -0.0551 Tot= 2.1827 N-N= 3.471284685569D+02 E-N=-6.224914656039D+02 KE=-3.449877502328D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174589 -0.920457 2 O -1.110205 -1.022956 3 O -1.077519 -0.940200 4 O -1.017079 -1.023849 5 O -0.993882 -1.004558 6 O -0.902564 -0.910919 7 O -0.847243 -0.861465 8 O -0.773248 -0.774203 9 O -0.747209 -0.633798 10 O -0.719592 -0.716644 11 O -0.634466 -0.628045 12 O -0.610208 -0.580253 13 O -0.601587 -0.606077 14 O -0.583680 -0.489767 15 O -0.547825 -0.394516 16 O -0.543512 -0.453387 17 O -0.527592 -0.520188 18 O -0.523348 -0.447057 19 O -0.513399 -0.525860 20 O -0.492825 -0.479558 21 O -0.475984 -0.391667 22 O -0.455640 -0.438456 23 O -0.443860 -0.368029 24 O -0.436586 -0.382987 25 O -0.428307 -0.358381 26 O -0.404160 -0.395723 27 O -0.376183 -0.365115 28 O -0.350081 -0.270194 29 O -0.314972 -0.345078 30 V -0.031221 -0.302996 31 V -0.016116 -0.150006 32 V 0.014253 -0.143852 33 V 0.026768 -0.275557 34 V 0.046866 -0.215044 35 V 0.081966 -0.209277 36 V 0.099528 -0.069709 37 V 0.133579 -0.220596 38 V 0.135994 -0.223283 39 V 0.149824 -0.239910 40 V 0.164400 -0.187690 41 V 0.174528 -0.211309 42 V 0.187803 -0.236278 43 V 0.194979 -0.212102 44 V 0.204367 -0.188483 45 V 0.209759 -0.237128 46 V 0.211215 -0.245674 47 V 0.213085 -0.229422 48 V 0.217519 -0.235176 49 V 0.221184 -0.237740 50 V 0.222881 -0.237139 51 V 0.227825 -0.245893 52 V 0.234551 -0.247270 53 V 0.276348 -0.066943 54 V 0.286380 -0.126283 55 V 0.291393 -0.103615 56 V 0.297768 -0.108619 57 V 0.328460 -0.043810 Total kinetic energy from orbitals=-3.449877502328D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.233 -13.799 97.975 -25.538 3.409 64.204 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 -0.000007455 0.000041996 0.000010429 2 6 0.000018095 -0.000035119 -0.000012462 3 6 0.005605413 -0.002996382 0.005035846 4 6 -0.000002137 0.000006145 -0.000007091 5 6 0.000012798 0.000000915 -0.000007487 6 6 0.000854300 0.000293305 0.001395675 7 1 -0.000005923 0.000005883 0.000005572 8 1 0.000003005 -0.000005914 -0.000003528 9 1 0.000002127 -0.000001692 -0.000002499 10 6 0.000005884 0.000009841 -0.000001521 11 6 -0.000005182 0.000002671 -0.000000973 12 1 -0.000002932 -0.000001485 -0.000002120 13 1 0.000000708 -0.000002861 0.000002208 14 1 0.000001524 -0.000000655 0.000001008 15 1 0.000002216 -0.000001153 0.000002118 16 16 -0.000848167 -0.000293120 -0.001388602 17 8 -0.005640337 0.002987664 -0.005022366 18 8 -0.000002753 -0.000013224 -0.000000797 19 1 0.000008815 0.000003186 -0.000003410 ------------------------------------------------------------------- Cartesian Forces: Max 0.005640337 RMS 0.001551594 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009459900 RMS 0.001212580 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 --- -0.03704 0.00200 0.00904 0.01068 0.01162 Eigenvalues --- 0.01708 0.01842 0.01940 0.01963 0.02075 Eigenvalues --- 0.02422 0.02878 0.04023 0.04412 0.04548 Eigenvalues --- 0.04948 0.06903 0.07796 0.08520 0.08525 Eigenvalues --- 0.08633 0.10174 0.10487 0.10682 0.10795 Eigenvalues --- 0.10950 0.13882 0.14301 0.14815 0.15672 Eigenvalues --- 0.17892 0.19549 0.25979 0.26267 0.26847 Eigenvalues --- 0.26934 0.27160 0.27835 0.27945 0.28100 Eigenvalues --- 0.28513 0.36875 0.37851 0.38970 0.45651 Eigenvalues --- 0.49761 0.56442 0.60086 0.72239 0.75623 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R7 D5 D32 D9 D7 1 0.77000 0.20826 -0.20369 -0.18014 0.17140 R18 D15 D34 D12 R1 1 -0.17087 0.16957 -0.16121 -0.14543 0.13236 RFO step: Lambda0=1.671237436D-03 Lambda=-5.85783057D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03746502 RMS(Int)= 0.00081310 Iteration 2 RMS(Cart)= 0.00115118 RMS(Int)= 0.00034217 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00034217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69074 0.00030 0.00000 -0.02484 -0.02480 2.66593 R2 2.59983 0.00003 0.00000 0.02401 0.02404 2.62387 R3 2.06339 0.00000 0.00000 0.00039 0.00039 2.06378 R4 2.60462 0.00024 0.00000 0.02150 0.02150 2.62612 R5 2.05134 0.00000 0.00000 -0.00043 -0.00043 2.05092 R6 2.81041 0.00021 0.00000 0.00383 0.00376 2.81417 R7 3.73292 0.00946 0.00000 -0.08998 -0.08998 3.64294 R8 2.06276 0.00000 0.00000 0.00008 0.00008 2.06284 R9 2.81193 0.00025 0.00000 -0.00010 -0.00014 2.81179 R10 2.53282 0.00000 0.00000 -0.00110 -0.00110 2.53172 R11 2.78930 0.00010 0.00000 0.00302 0.00305 2.79235 R12 2.53594 0.00000 0.00000 -0.00112 -0.00112 2.53482 R13 2.06178 0.00000 0.00000 0.00092 0.00092 2.06270 R14 2.04259 0.00000 0.00000 0.00062 0.00062 2.04321 R15 2.04225 0.00000 0.00000 0.00023 0.00023 2.04248 R16 2.03968 0.00000 0.00000 -0.00018 -0.00018 2.03950 R17 2.03955 0.00000 0.00000 -0.00005 -0.00005 2.03950 R18 2.75317 -0.00019 0.00000 0.02991 0.02991 2.78308 R19 2.69247 0.00000 0.00000 0.00983 0.00983 2.70230 A1 2.09658 0.00012 0.00000 -0.00581 -0.00650 2.09009 A2 2.07204 -0.00006 0.00000 0.01138 0.01167 2.08371 A3 2.10770 -0.00002 0.00000 -0.00707 -0.00677 2.10094 A4 2.06624 0.00036 0.00000 -0.00724 -0.00793 2.05831 A5 2.08652 -0.00007 0.00000 0.01208 0.01240 2.09893 A6 2.11959 -0.00023 0.00000 -0.00568 -0.00534 2.11425 A7 2.09780 -0.00065 0.00000 -0.01258 -0.01351 2.08429 A8 1.68664 0.00113 0.00000 0.01841 0.01856 1.70520 A9 2.11804 0.00028 0.00000 -0.00259 -0.00266 2.11538 A10 1.57596 0.00102 0.00000 0.01466 0.01485 1.59081 A11 2.04130 0.00023 0.00000 0.00476 0.00467 2.04597 A12 1.65999 -0.00161 0.00000 0.00953 0.00944 1.66944 A13 2.01788 0.00034 0.00000 -0.00663 -0.00734 2.01054 A14 2.10396 -0.00015 0.00000 0.00204 0.00239 2.10635 A15 2.16113 -0.00020 0.00000 0.00467 0.00502 2.16615 A16 2.01619 0.00009 0.00000 -0.00648 -0.00713 2.00906 A17 2.15053 -0.00004 0.00000 0.00222 0.00253 2.15307 A18 2.11642 -0.00005 0.00000 0.00431 0.00463 2.12105 A19 2.11349 -0.00022 0.00000 -0.01483 -0.01667 2.09682 A20 2.10182 0.00014 0.00000 -0.00849 -0.00951 2.09232 A21 2.03388 0.00012 0.00000 0.00025 -0.00095 2.03293 A22 2.15667 0.00000 0.00000 -0.00111 -0.00111 2.15556 A23 2.15377 0.00000 0.00000 0.00096 0.00096 2.15474 A24 1.97274 0.00000 0.00000 0.00015 0.00015 1.97289 A25 2.15834 0.00000 0.00000 0.00017 0.00017 2.15851 A26 2.15393 0.00000 0.00000 -0.00005 -0.00005 2.15388 A27 1.97086 0.00000 0.00000 -0.00013 -0.00013 1.97072 A28 2.27477 -0.00004 0.00000 -0.03262 -0.03262 2.24215 A29 2.08320 0.00453 0.00000 0.00079 0.00079 2.08399 D1 -0.01332 -0.00024 0.00000 0.00711 0.00718 -0.00614 D2 -2.99958 -0.00067 0.00000 0.01366 0.01378 -2.98579 D3 3.00366 0.00010 0.00000 -0.00689 -0.00697 2.99669 D4 0.01740 -0.00032 0.00000 -0.00034 -0.00037 0.01704 D5 -0.39487 0.00034 0.00000 -0.08561 -0.08537 -0.48024 D6 3.03347 0.00015 0.00000 0.00945 0.00915 3.04263 D7 2.87391 -0.00002 0.00000 -0.07265 -0.07241 2.80151 D8 0.01907 -0.00020 0.00000 0.02242 0.02211 0.04119 D9 0.46304 0.00003 0.00000 0.06409 0.06396 0.52700 D10 -1.18155 -0.00173 0.00000 0.03808 0.03814 -1.14341 D11 -2.92919 -0.00060 0.00000 0.01553 0.01558 -2.91361 D12 -2.83697 0.00048 0.00000 0.05906 0.05894 -2.77803 D13 1.80162 -0.00128 0.00000 0.03304 0.03313 1.83475 D14 0.05399 -0.00015 0.00000 0.01049 0.01057 0.06455 D15 -0.49407 -0.00006 0.00000 -0.05611 -0.05595 -0.55002 D16 2.62610 -0.00036 0.00000 -0.05203 -0.05198 2.57412 D17 1.21390 0.00180 0.00000 -0.02721 -0.02720 1.18670 D18 -1.94912 0.00150 0.00000 -0.02312 -0.02323 -1.97235 D19 2.88744 0.00052 0.00000 -0.00873 -0.00858 2.87886 D20 -0.27558 0.00022 0.00000 -0.00464 -0.00460 -0.28019 D21 0.91692 -0.00033 0.00000 -0.02449 -0.02474 0.89218 D22 -1.18552 0.00010 0.00000 -0.01518 -0.01496 -1.20048 D23 3.05382 -0.00015 0.00000 -0.02197 -0.02193 3.03188 D24 0.09454 0.00032 0.00000 -0.01843 -0.01857 0.07598 D25 -3.05632 0.00002 0.00000 -0.01356 -0.01376 -3.07007 D26 -3.02483 0.00063 0.00000 -0.02262 -0.02265 -3.04749 D27 0.10749 0.00033 0.00000 -0.01775 -0.01784 0.08965 D28 -3.10761 0.00016 0.00000 -0.00323 -0.00318 -3.11079 D29 0.03042 0.00016 0.00000 -0.00315 -0.00310 0.02732 D30 0.01072 -0.00016 0.00000 0.00106 0.00100 0.01173 D31 -3.13443 -0.00016 0.00000 0.00114 0.00109 -3.13335 D32 0.33495 -0.00037 0.00000 0.08791 0.08763 0.42258 D33 -3.08273 -0.00018 0.00000 -0.00488 -0.00503 -3.08776 D34 -2.79757 -0.00008 0.00000 0.08316 0.08292 -2.71464 D35 0.06793 0.00011 0.00000 -0.00963 -0.00973 0.05820 D36 0.00048 0.00016 0.00000 -0.00141 -0.00139 -0.00091 D37 -3.12802 0.00016 0.00000 -0.00080 -0.00078 -3.12880 D38 3.13229 -0.00016 0.00000 0.00367 0.00366 3.13595 D39 0.00379 -0.00015 0.00000 0.00429 0.00427 0.00806 D40 -1.87808 0.00000 0.00000 0.02506 0.02506 -1.85302 Item Value Threshold Converged? Maximum Force 0.009460 0.000450 NO RMS Force 0.001213 0.000300 NO Maximum Displacement 0.137198 0.001800 NO RMS Displacement 0.037648 0.001200 NO Predicted change in Energy= 5.730331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545408 -0.399767 1.735428 2 6 0 -0.099335 -1.612798 1.169924 3 6 0 0.676069 -1.547945 0.018505 4 6 0 1.554536 -0.366641 -0.206267 5 6 0 1.049438 0.914648 0.356868 6 6 0 -0.197961 0.806247 1.141523 7 1 0 -0.480668 -2.560241 1.537087 8 1 0 -1.265379 -0.423915 2.556256 9 1 0 -0.616722 1.739986 1.521280 10 6 0 2.719271 -0.494500 -0.855816 11 6 0 1.667937 2.091981 0.181903 12 1 0 3.404260 0.325787 -1.019999 13 1 0 3.072615 -1.429432 -1.267218 14 1 0 2.582022 2.210110 -0.379601 15 1 0 1.308436 3.019941 0.599565 16 16 0 -1.414828 0.379744 -0.746447 17 8 0 -0.667638 -0.821060 -1.157228 18 8 0 -2.770103 0.474763 -0.300257 19 1 0 0.873421 -2.438395 -0.581292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410752 0.000000 3 C 2.399614 1.389684 0.000000 4 C 2.860253 2.486383 1.489197 0.000000 5 C 2.484280 2.892874 2.513614 1.487934 0.000000 6 C 1.388493 2.421221 2.750876 2.502689 1.477646 7 H 2.170525 1.085298 2.160758 3.463123 3.976052 8 H 1.092108 2.166799 3.387159 3.948004 3.462288 9 H 2.151624 3.410615 3.839288 3.483771 2.193884 10 C 4.169131 3.646746 2.459442 1.339727 2.498929 11 C 3.677111 4.221945 3.776183 2.491657 1.341368 12 H 4.870183 4.563885 3.468773 2.136139 2.790646 13 H 4.813127 4.004317 2.722235 2.135346 3.496514 14 H 4.589730 4.919891 4.232508 2.779463 2.137621 15 H 4.052323 4.875387 4.647913 3.489823 2.135004 16 S 2.742851 3.061572 2.944994 3.109021 2.752460 17 O 2.925729 2.522985 1.927760 2.459448 2.872894 18 O 3.139758 3.694907 4.008623 4.406733 3.900539 19 H 3.396509 2.166708 1.091607 2.212855 3.486262 6 7 8 9 10 6 C 0.000000 7 H 3.401417 0.000000 8 H 2.157348 2.493665 0.000000 9 H 1.091533 4.302407 2.484834 0.000000 10 C 3.767167 4.498097 5.246395 4.666087 0.000000 11 C 2.460804 5.300584 4.535596 2.671610 2.978598 12 H 4.228358 5.473619 5.929349 4.962495 1.081220 13 H 4.636482 4.665692 5.869260 5.606437 1.080833 14 H 3.465971 5.984147 5.509977 3.750511 2.749643 15 H 2.731920 5.934498 4.723696 2.488790 4.057079 16 S 2.286286 3.838059 3.402360 2.762213 4.226942 17 O 2.855343 3.212327 3.782193 3.706205 3.415939 18 O 2.967242 4.222392 3.351340 3.091252 5.601905 19 H 3.826703 2.517128 4.298465 4.909196 2.694671 11 12 13 14 15 11 C 0.000000 12 H 2.752966 0.000000 13 H 4.058746 1.803302 0.000000 14 H 1.079255 2.153337 3.778202 0.000000 15 H 1.079256 3.778086 5.137521 1.799059 0.000000 16 S 3.646510 4.827148 4.866361 4.411307 4.024744 17 O 3.966609 4.232545 3.791003 4.511429 4.663098 18 O 4.748060 6.217956 6.220797 5.626986 4.891021 19 H 4.662405 3.773368 2.514946 4.956672 5.601526 16 17 18 19 16 S 0.000000 17 O 1.472740 0.000000 18 O 1.429994 2.614176 0.000000 19 H 3.633905 2.307019 4.673407 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 -0.576578 -0.372459 1.723544 2 6 0 -0.124701 -1.595642 1.185165 3 6 0 0.672936 -1.551265 0.048051 4 6 0 1.560392 -0.376870 -0.177610 5 6 0 1.049826 0.914751 0.356229 6 6 0 -0.212847 0.823049 1.118256 7 1 0 -0.516895 -2.535931 1.559213 8 1 0 -1.312275 -0.381376 2.530619 9 1 0 -0.634995 1.764044 1.475697 10 6 0 2.736854 -0.519029 -0.802588 11 6 0 1.676392 2.086923 0.175412 12 1 0 3.428226 0.296052 -0.965940 13 1 0 3.094200 -1.461449 -1.192906 14 1 0 2.601570 2.193016 -0.370100 15 1 0 1.312741 3.022491 0.571976 16 16 0 -1.394966 0.372508 -0.786137 17 8 0 -0.644951 -0.837242 -1.164222 18 8 0 -2.758159 0.479462 -0.367632 19 1 0 0.878120 -2.451482 -0.534285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5669414 0.9447506 0.8594068 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 348.0319169509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition States\Exercise 3\Second fragment\second_exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.006180 0.005784 0.001195 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.640971778751E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292441 -0.002949390 0.000862505 2 6 -0.001508053 0.000777270 0.001695483 3 6 -0.000238605 0.000670186 -0.002382792 4 6 0.000410474 0.000028192 -0.000005205 5 6 0.000751472 0.000202694 -0.000012815 6 6 -0.000626533 0.001828159 -0.001681552 7 1 0.000126310 -0.000031205 0.000142844 8 1 0.000153242 -0.000007337 0.000119519 9 1 0.000178399 0.000268695 0.000482872 10 6 -0.000051825 0.000046135 0.000038791 11 6 -0.000034007 -0.000137586 0.000024997 12 1 -0.000010908 0.000003223 -0.000022059 13 1 0.000001141 -0.000001344 0.000007141 14 1 -0.000006942 0.000004431 -0.000039566 15 1 -0.000002281 0.000010082 0.000009669 16 16 -0.000451957 0.001742946 0.000309203 17 8 0.002011346 -0.002401363 0.000215403 18 8 -0.000440923 0.000018344 0.000260982 19 1 0.000032093 -0.000072133 -0.000025420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949390 RMS 0.000865626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002403019 RMS 0.000463587 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 --- -0.05087 0.00205 0.00929 0.01078 0.01263 Eigenvalues --- 0.01716 0.01837 0.01939 0.01971 0.02071 Eigenvalues --- 0.02417 0.02876 0.04218 0.04414 0.04594 Eigenvalues --- 0.04950 0.06901 0.07784 0.08518 0.08525 Eigenvalues --- 0.08632 0.10161 0.10472 0.10681 0.10794 Eigenvalues --- 0.10929 0.13868 0.14296 0.14814 0.15660 Eigenvalues --- 0.17886 0.19542 0.25979 0.26259 0.26847 Eigenvalues --- 0.26933 0.27151 0.27802 0.27944 0.28099 Eigenvalues --- 0.28429 0.36862 0.37833 0.38968 0.45649 Eigenvalues --- 0.49755 0.56418 0.60079 0.72005 0.75621 Eigenvalues --- 0.77059 Eigenvectors required to have negative eigenvalues: R7 D5 D32 R18 D7 1 0.76488 0.20624 -0.20137 -0.18836 0.17481 D9 D34 D15 R1 D12 1 -0.16842 -0.16206 0.15778 0.14329 -0.14321 RFO step: Lambda0=1.243438496D-04 Lambda=-5.27518480D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00868196 RMS(Int)= 0.00003119 Iteration 2 RMS(Cart)= 0.00004697 RMS(Int)= 0.00001235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66593 -0.00099 0.00000 0.00301 0.00301 2.66894 R2 2.62387 0.00240 0.00000 -0.00153 -0.00153 2.62234 R3 2.06378 -0.00001 0.00000 -0.00030 -0.00030 2.06348 R4 2.62612 0.00192 0.00000 -0.00257 -0.00257 2.62356 R5 2.05092 0.00003 0.00000 0.00029 0.00029 2.05120 R6 2.81417 0.00030 0.00000 -0.00129 -0.00130 2.81288 R7 3.64294 -0.00150 0.00000 0.03332 0.03332 3.67626 R8 2.06284 0.00008 0.00000 -0.00012 -0.00012 2.06272 R9 2.81179 0.00019 0.00000 0.00008 0.00008 2.81187 R10 2.53172 -0.00007 0.00000 0.00028 0.00028 2.53200 R11 2.79235 0.00073 0.00000 0.00026 0.00027 2.79261 R12 2.53482 -0.00013 0.00000 0.00009 0.00009 2.53491 R13 2.06270 0.00033 0.00000 0.00032 0.00032 2.06302 R14 2.04321 0.00000 0.00000 -0.00011 -0.00011 2.04310 R15 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R16 2.03950 0.00002 0.00000 0.00009 0.00009 2.03959 R17 2.03950 0.00001 0.00000 0.00006 0.00006 2.03956 R18 2.78308 0.00205 0.00000 -0.00296 -0.00296 2.78011 R19 2.70230 0.00050 0.00000 -0.00088 -0.00088 2.70142 A1 2.09009 -0.00014 0.00000 0.00128 0.00125 2.09133 A2 2.08371 0.00007 0.00000 -0.00119 -0.00118 2.08253 A3 2.10094 0.00008 0.00000 0.00055 0.00056 2.10150 A4 2.05831 0.00012 0.00000 0.00271 0.00267 2.06098 A5 2.09893 -0.00010 0.00000 -0.00201 -0.00200 2.09692 A6 2.11425 -0.00001 0.00000 0.00027 0.00028 2.11453 A7 2.08429 -0.00003 0.00000 0.00365 0.00359 2.08788 A8 1.70520 0.00014 0.00000 -0.00526 -0.00526 1.69995 A9 2.11538 -0.00006 0.00000 0.00025 0.00024 2.11562 A10 1.59081 0.00000 0.00000 -0.00390 -0.00388 1.58693 A11 2.04597 0.00005 0.00000 -0.00033 -0.00034 2.04563 A12 1.66944 -0.00003 0.00000 -0.00300 -0.00301 1.66643 A13 2.01054 0.00005 0.00000 0.00211 0.00207 2.01262 A14 2.10635 0.00002 0.00000 -0.00067 -0.00065 2.10569 A15 2.16615 -0.00007 0.00000 -0.00144 -0.00142 2.16473 A16 2.00906 0.00013 0.00000 0.00211 0.00208 2.01114 A17 2.15307 -0.00010 0.00000 -0.00073 -0.00071 2.15235 A18 2.12105 -0.00003 0.00000 -0.00139 -0.00137 2.11968 A19 2.09682 -0.00025 0.00000 0.00205 0.00201 2.09882 A20 2.09232 0.00004 0.00000 0.00060 0.00060 2.09292 A21 2.03293 0.00007 0.00000 0.00014 0.00014 2.03307 A22 2.15556 0.00000 0.00000 0.00027 0.00027 2.15583 A23 2.15474 0.00000 0.00000 -0.00025 -0.00025 2.15449 A24 1.97289 0.00000 0.00000 -0.00002 -0.00002 1.97287 A25 2.15851 0.00000 0.00000 0.00002 0.00002 2.15854 A26 2.15388 0.00000 0.00000 0.00002 0.00002 2.15390 A27 1.97072 0.00000 0.00000 -0.00004 -0.00004 1.97068 A28 2.24215 0.00000 0.00000 0.00344 0.00344 2.24559 A29 2.08399 -0.00039 0.00000 -0.00365 -0.00365 2.08034 D1 -0.00614 0.00012 0.00000 0.00229 0.00228 -0.00386 D2 -2.98579 -0.00002 0.00000 -0.00439 -0.00439 -2.99018 D3 2.99669 0.00021 0.00000 0.00754 0.00753 3.00422 D4 0.01704 0.00006 0.00000 0.00086 0.00086 0.01790 D5 -0.48024 -0.00016 0.00000 0.01379 0.01379 -0.46645 D6 3.04263 0.00025 0.00000 0.00543 0.00543 3.04806 D7 2.80151 -0.00024 0.00000 0.00863 0.00863 2.81013 D8 0.04119 0.00017 0.00000 0.00027 0.00026 0.04145 D9 0.52700 0.00005 0.00000 -0.01737 -0.01738 0.50961 D10 -1.14341 -0.00002 0.00000 -0.01048 -0.01047 -1.15388 D11 -2.91361 -0.00006 0.00000 -0.00355 -0.00355 -2.91716 D12 -2.77803 0.00019 0.00000 -0.01085 -0.01086 -2.78889 D13 1.83475 0.00012 0.00000 -0.00396 -0.00395 1.83080 D14 0.06455 0.00007 0.00000 0.00297 0.00297 0.06753 D15 -0.55002 -0.00009 0.00000 0.01667 0.01668 -0.53334 D16 2.57412 -0.00009 0.00000 0.01664 0.01665 2.59077 D17 1.18670 0.00007 0.00000 0.00877 0.00877 1.19546 D18 -1.97235 0.00006 0.00000 0.00874 0.00874 -1.96361 D19 2.87886 0.00004 0.00000 0.00332 0.00333 2.88219 D20 -0.28019 0.00003 0.00000 0.00330 0.00330 -0.27689 D21 0.89218 0.00016 0.00000 0.00752 0.00751 0.89969 D22 -1.20048 0.00017 0.00000 0.00501 0.00502 -1.19546 D23 3.03188 0.00012 0.00000 0.00604 0.00604 3.03793 D24 0.07598 -0.00004 0.00000 -0.00135 -0.00135 0.07463 D25 -3.07007 -0.00003 0.00000 -0.00219 -0.00220 -3.07227 D26 -3.04749 -0.00003 0.00000 -0.00133 -0.00133 -3.04882 D27 0.08965 -0.00003 0.00000 -0.00218 -0.00218 0.08747 D28 -3.11079 -0.00002 0.00000 -0.00045 -0.00045 -3.11124 D29 0.02732 0.00000 0.00000 -0.00008 -0.00008 0.02724 D30 0.01173 -0.00002 0.00000 -0.00044 -0.00044 0.01129 D31 -3.13335 -0.00001 0.00000 -0.00008 -0.00008 -3.13342 D32 0.42258 0.00015 0.00000 -0.01339 -0.01340 0.40918 D33 -3.08776 -0.00024 0.00000 -0.00522 -0.00523 -3.09299 D34 -2.71464 0.00015 0.00000 -0.01256 -0.01257 -2.72721 D35 0.05820 -0.00025 0.00000 -0.00440 -0.00440 0.05380 D36 -0.00091 0.00003 0.00000 0.00053 0.00053 -0.00038 D37 -3.12880 0.00000 0.00000 0.00004 0.00004 -3.12875 D38 3.13595 0.00004 0.00000 -0.00036 -0.00036 3.13558 D39 0.00806 0.00001 0.00000 -0.00085 -0.00085 0.00721 D40 -1.85302 0.00023 0.00000 -0.00237 -0.00237 -1.85539 Item Value Threshold Converged? Maximum Force 0.002403 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.030286 0.001800 NO RMS Displacement 0.008694 0.001200 NO Predicted change in Energy= 3.591980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547229 -0.399924 1.738814 2 6 0 -0.101615 -1.613931 1.171073 3 6 0 0.682844 -1.551484 0.027318 4 6 0 1.554839 -0.367348 -0.203143 5 6 0 1.050415 0.913722 0.361210 6 6 0 -0.192821 0.807061 1.152943 7 1 0 -0.486913 -2.560520 1.536743 8 1 0 -1.268486 -0.425807 2.558248 9 1 0 -0.606922 1.741192 1.537307 10 6 0 2.716232 -0.491791 -0.859611 11 6 0 1.667203 2.091383 0.182082 12 1 0 3.397362 0.330559 -1.029068 13 1 0 3.070134 -1.425999 -1.272162 14 1 0 2.578446 2.209684 -0.384079 15 1 0 1.308871 3.019580 0.600304 16 16 0 -1.414572 0.377385 -0.760876 17 8 0 -0.671416 -0.825910 -1.166026 18 8 0 -2.768949 0.482964 -0.315831 19 1 0 0.882539 -2.442306 -0.571033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412344 0.000000 3 C 2.401747 1.388326 0.000000 4 C 2.861983 2.487223 1.488511 0.000000 5 C 2.485141 2.893454 2.514723 1.487977 0.000000 6 C 1.387682 2.422777 2.756185 2.504500 1.477787 7 H 2.170864 1.085450 2.159826 3.464962 3.976885 8 H 1.091949 2.167367 3.388280 3.949666 3.463901 9 H 2.151405 3.412669 3.845162 3.485444 2.194237 10 C 4.172580 3.650087 2.458508 1.339877 2.498162 11 C 3.678823 4.223289 3.776692 2.491262 1.341418 12 H 4.873866 4.567767 3.467946 2.136379 2.789464 13 H 4.817065 4.008080 2.720947 2.135337 3.495920 14 H 4.592012 4.921509 4.231896 2.778777 2.137721 15 H 4.053927 4.876953 4.649178 3.489601 2.135089 16 S 2.757706 3.069466 2.956507 3.111766 2.760959 17 O 2.938534 2.531340 1.945391 2.468529 2.885043 18 O 3.152315 3.704392 4.021392 4.408045 3.902753 19 H 3.398669 2.165570 1.091543 2.211963 3.487145 6 7 8 9 10 6 C 0.000000 7 H 3.402117 0.000000 8 H 2.156826 2.492254 0.000000 9 H 1.091703 4.303386 2.485130 0.000000 10 C 3.768286 4.503586 5.250151 4.666345 0.000000 11 C 2.460030 5.302408 4.538797 2.670377 2.976302 12 H 4.228196 5.479901 5.933890 4.960892 1.081163 13 H 4.638380 4.672223 5.873333 5.607580 1.080828 14 H 3.465503 5.986721 5.513799 3.749371 2.746467 15 H 2.730518 5.936268 4.727262 2.486466 4.054842 16 S 2.310844 3.843292 3.418046 2.791757 4.222411 17 O 2.876329 3.216811 3.792992 3.728563 3.417848 18 O 2.983080 4.231136 3.367132 3.113136 5.597593 19 H 3.832346 2.516365 4.299485 4.915815 2.692622 11 12 13 14 15 11 C 0.000000 12 H 2.749697 0.000000 13 H 4.056478 1.803239 0.000000 14 H 1.079304 2.148893 3.774737 0.000000 15 H 1.079288 3.774584 5.135304 1.799101 0.000000 16 S 3.650246 4.819629 4.860678 4.409477 4.031271 17 O 3.974562 4.232155 3.790853 4.515294 4.672180 18 O 4.744931 6.209293 6.217201 5.619684 4.889002 19 H 4.662319 3.771327 2.511978 4.955003 5.602320 16 17 18 19 16 S 0.000000 17 O 1.471172 0.000000 18 O 1.429527 2.614503 0.000000 19 H 3.641897 2.319812 4.685690 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 -0.570011 -0.376007 1.731699 2 6 0 -0.120959 -1.598935 1.186251 3 6 0 0.679970 -1.554282 0.053128 4 6 0 1.559658 -0.376419 -0.180225 5 6 0 1.052106 0.913734 0.360121 6 6 0 -0.202696 0.821927 1.135297 7 1 0 -0.515029 -2.539265 1.558662 8 1 0 -1.302979 -0.388569 2.540991 9 1 0 -0.618686 1.762493 1.501497 10 6 0 2.729818 -0.513629 -0.818323 11 6 0 1.675858 2.086717 0.174523 12 1 0 3.416417 0.303969 -0.988704 13 1 0 3.086018 -1.454424 -1.213566 14 1 0 2.595529 2.194312 -0.380027 15 1 0 1.315125 3.021591 0.575452 16 16 0 -1.398640 0.371685 -0.790060 17 8 0 -0.654358 -0.839482 -1.168828 18 8 0 -2.758818 0.487966 -0.365862 19 1 0 0.884795 -2.453566 -0.530653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5569309 0.9418220 0.8590540 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7127081535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition States\Exercise 3\Second fragment\second_exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000721 -0.001417 0.000025 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644039581493E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008153 0.000438588 -0.000104217 2 6 0.000260110 -0.000179191 -0.000302554 3 6 0.000157940 -0.000139209 0.000497466 4 6 -0.000113626 -0.000012385 -0.000014355 5 6 -0.000109684 -0.000019385 -0.000009034 6 6 0.000160314 -0.000242951 0.000189585 7 1 -0.000028745 0.000003907 -0.000029038 8 1 -0.000036163 -0.000004396 -0.000022262 9 1 -0.000062150 -0.000046764 -0.000112045 10 6 0.000007503 -0.000011855 -0.000011414 11 6 0.000011361 0.000021439 -0.000010141 12 1 0.000003283 0.000001204 0.000005748 13 1 0.000000431 -0.000000863 -0.000003451 14 1 -0.000001167 0.000000440 0.000005845 15 1 0.000000695 -0.000002125 -0.000002061 16 16 0.000099288 -0.000263356 0.000088126 17 8 -0.000356584 0.000427290 -0.000087887 18 8 0.000038328 0.000005684 -0.000070250 19 1 -0.000022981 0.000023929 -0.000008058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497466 RMS 0.000149155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352657 RMS 0.000084091 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 --- -0.05996 0.00202 0.00929 0.01080 0.01325 Eigenvalues --- 0.01712 0.01841 0.01938 0.01967 0.02071 Eigenvalues --- 0.02448 0.02878 0.04302 0.04418 0.04673 Eigenvalues --- 0.04963 0.06925 0.07794 0.08513 0.08525 Eigenvalues --- 0.08630 0.10164 0.10475 0.10682 0.10795 Eigenvalues --- 0.10933 0.13882 0.14297 0.14814 0.15676 Eigenvalues --- 0.17894 0.19540 0.25978 0.26266 0.26847 Eigenvalues --- 0.26933 0.27154 0.27826 0.27944 0.28100 Eigenvalues --- 0.28489 0.36867 0.37840 0.38969 0.45649 Eigenvalues --- 0.49757 0.56424 0.60081 0.72049 0.75621 Eigenvalues --- 0.77061 Eigenvectors required to have negative eigenvalues: R7 D5 R18 D32 D7 1 0.77243 0.19908 -0.19247 -0.19182 0.17063 D9 D15 D34 R1 D12 1 -0.16874 0.16026 -0.15798 0.14705 -0.14543 RFO step: Lambda0=2.607088035D-06 Lambda=-2.33099691D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202445 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66894 0.00018 0.00000 -0.00057 -0.00057 2.66837 R2 2.62234 -0.00029 0.00000 0.00068 0.00068 2.62302 R3 2.06348 0.00001 0.00000 0.00004 0.00004 2.06352 R4 2.62356 -0.00035 0.00000 0.00043 0.00043 2.62398 R5 2.05120 0.00000 0.00000 -0.00002 -0.00002 2.05118 R6 2.81288 -0.00008 0.00000 0.00004 0.00004 2.81292 R7 3.67626 0.00026 0.00000 -0.00324 -0.00324 3.67302 R8 2.06272 -0.00002 0.00000 0.00001 0.00001 2.06273 R9 2.81187 -0.00007 0.00000 -0.00004 -0.00004 2.81183 R10 2.53200 0.00002 0.00000 -0.00001 -0.00001 2.53199 R11 2.79261 -0.00014 0.00000 0.00008 0.00008 2.79269 R12 2.53491 0.00002 0.00000 -0.00004 -0.00004 2.53487 R13 2.06302 -0.00006 0.00000 0.00002 0.00002 2.06303 R14 2.04310 0.00000 0.00000 0.00002 0.00002 2.04313 R15 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R16 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78011 -0.00028 0.00000 0.00071 0.00071 2.78082 R19 2.70142 -0.00006 0.00000 0.00032 0.00032 2.70174 A1 2.09133 0.00000 0.00000 -0.00035 -0.00035 2.09098 A2 2.08253 -0.00001 0.00000 0.00030 0.00030 2.08284 A3 2.10150 0.00000 0.00000 -0.00008 -0.00008 2.10142 A4 2.06098 -0.00008 0.00000 -0.00048 -0.00048 2.06049 A5 2.09692 0.00004 0.00000 0.00036 0.00036 2.09728 A6 2.11453 0.00003 0.00000 -0.00004 -0.00004 2.11448 A7 2.08788 0.00009 0.00000 -0.00004 -0.00004 2.08783 A8 1.69995 -0.00013 0.00000 0.00009 0.00009 1.70004 A9 2.11562 -0.00001 0.00000 -0.00011 -0.00011 2.11551 A10 1.58693 -0.00005 0.00000 -0.00035 -0.00035 1.58658 A11 2.04563 -0.00006 0.00000 0.00001 0.00001 2.04564 A12 1.66643 0.00011 0.00000 0.00076 0.00076 1.66719 A13 2.01262 0.00000 0.00000 -0.00026 -0.00026 2.01236 A14 2.10569 -0.00001 0.00000 0.00008 0.00008 2.10577 A15 2.16473 0.00001 0.00000 0.00019 0.00019 2.16492 A16 2.01114 -0.00006 0.00000 -0.00043 -0.00044 2.01071 A17 2.15235 0.00003 0.00000 0.00021 0.00022 2.15257 A18 2.11968 0.00003 0.00000 0.00022 0.00022 2.11990 A19 2.09882 0.00007 0.00000 -0.00044 -0.00044 2.09838 A20 2.09292 -0.00002 0.00000 -0.00026 -0.00026 2.09266 A21 2.03307 -0.00002 0.00000 0.00002 0.00002 2.03309 A22 2.15583 0.00000 0.00000 -0.00005 -0.00005 2.15578 A23 2.15449 0.00000 0.00000 0.00005 0.00005 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97067 A28 2.24559 0.00001 0.00000 -0.00080 -0.00080 2.24478 A29 2.08034 -0.00013 0.00000 0.00034 0.00034 2.08067 D1 -0.00386 -0.00002 0.00000 -0.00025 -0.00025 -0.00411 D2 -2.99018 0.00004 0.00000 0.00094 0.00094 -2.98924 D3 3.00422 -0.00005 0.00000 -0.00135 -0.00135 3.00287 D4 0.01790 0.00000 0.00000 -0.00016 -0.00016 0.01774 D5 -0.46645 0.00003 0.00000 -0.00294 -0.00294 -0.46938 D6 3.04806 -0.00007 0.00000 -0.00086 -0.00086 3.04720 D7 2.81013 0.00006 0.00000 -0.00186 -0.00186 2.80827 D8 0.04145 -0.00004 0.00000 0.00022 0.00022 0.04167 D9 0.50961 -0.00002 0.00000 0.00215 0.00215 0.51177 D10 -1.15388 0.00010 0.00000 0.00252 0.00252 -1.15137 D11 -2.91716 0.00006 0.00000 0.00157 0.00157 -2.91558 D12 -2.78889 -0.00008 0.00000 0.00099 0.00099 -2.78790 D13 1.83080 0.00004 0.00000 0.00135 0.00135 1.83215 D14 0.06753 0.00000 0.00000 0.00041 0.00041 0.06794 D15 -0.53334 0.00002 0.00000 -0.00083 -0.00083 -0.53418 D16 2.59077 0.00005 0.00000 -0.00036 -0.00036 2.59040 D17 1.19546 -0.00015 0.00000 -0.00094 -0.00094 1.19453 D18 -1.96361 -0.00012 0.00000 -0.00047 -0.00047 -1.96408 D19 2.88219 -0.00006 0.00000 -0.00026 -0.00026 2.88193 D20 -0.27689 -0.00004 0.00000 0.00021 0.00021 -0.27667 D21 0.89969 -0.00003 0.00000 -0.00143 -0.00143 0.89826 D22 -1.19546 -0.00010 0.00000 -0.00134 -0.00134 -1.19680 D23 3.03793 -0.00004 0.00000 -0.00136 -0.00136 3.03657 D24 0.07463 -0.00003 0.00000 -0.00223 -0.00223 0.07240 D25 -3.07227 0.00000 0.00000 -0.00190 -0.00190 -3.07417 D26 -3.04882 -0.00005 0.00000 -0.00271 -0.00271 -3.05153 D27 0.08747 -0.00002 0.00000 -0.00239 -0.00239 0.08508 D28 -3.11124 -0.00001 0.00000 -0.00033 -0.00033 -3.11157 D29 0.02724 -0.00001 0.00000 -0.00032 -0.00032 0.02691 D30 0.01129 0.00002 0.00000 0.00018 0.00018 0.01147 D31 -3.13342 0.00001 0.00000 0.00018 0.00018 -3.13324 D32 0.40918 -0.00001 0.00000 0.00410 0.00410 0.41328 D33 -3.09299 0.00008 0.00000 0.00204 0.00203 -3.09095 D34 -2.72721 -0.00004 0.00000 0.00378 0.00378 -2.72343 D35 0.05380 0.00005 0.00000 0.00172 0.00172 0.05552 D36 -0.00038 -0.00002 0.00000 -0.00022 -0.00022 -0.00060 D37 -3.12875 -0.00002 0.00000 -0.00013 -0.00013 -3.12888 D38 3.13558 0.00001 0.00000 0.00012 0.00012 3.13571 D39 0.00721 0.00002 0.00000 0.00021 0.00021 0.00742 D40 -1.85539 -0.00012 0.00000 -0.00116 -0.00116 -1.85655 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.009084 0.001800 NO RMS Displacement 0.002024 0.001200 NO Predicted change in Energy= 1.381043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547607 -0.399764 1.737830 2 6 0 -0.100996 -1.613766 1.171611 3 6 0 0.682809 -1.551287 0.027137 4 6 0 1.555026 -0.367340 -0.203594 5 6 0 1.050541 0.913742 0.360623 6 6 0 -0.194368 0.806918 1.149777 7 1 0 -0.485570 -2.560441 1.537790 8 1 0 -1.269327 -0.424999 2.556901 9 1 0 -0.609922 1.741087 1.532500 10 6 0 2.716145 -0.491932 -0.860511 11 6 0 1.668214 2.091193 0.183341 12 1 0 3.397201 0.330413 -1.030374 13 1 0 3.069896 -1.426205 -1.273056 14 1 0 2.580582 2.209383 -0.381023 15 1 0 1.309582 3.019312 0.601477 16 16 0 -1.414368 0.377881 -0.757384 17 8 0 -0.670539 -0.824965 -1.163995 18 8 0 -2.769503 0.481481 -0.313636 19 1 0 0.882167 -2.442200 -0.571199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412043 0.000000 3 C 2.401333 1.388552 0.000000 4 C 2.862035 2.487403 1.488533 0.000000 5 C 2.485170 2.893446 2.514519 1.487957 0.000000 6 C 1.388043 2.422582 2.755158 2.504172 1.477828 7 H 2.170804 1.085439 2.159994 3.464988 3.976846 8 H 1.091968 2.167300 3.388077 3.949763 3.463762 9 H 2.151577 3.412372 3.844086 3.485181 2.194296 10 C 4.172762 3.650249 2.458578 1.339873 2.498264 11 C 3.678473 4.222974 3.776651 2.491369 1.341396 12 H 4.874178 4.567926 3.468003 2.136360 2.789616 13 H 4.817192 4.008258 2.721090 2.135363 3.496005 14 H 4.591595 4.921179 4.232113 2.778984 2.137698 15 H 4.053458 4.876493 4.648988 3.489670 2.135073 16 S 2.753561 3.068000 2.955558 3.111164 2.759142 17 O 2.935387 2.530146 1.943680 2.466765 2.882651 18 O 3.149909 3.703640 4.020788 4.408419 3.903103 19 H 3.398149 2.165710 1.091547 2.211994 3.486974 6 7 8 9 10 6 C 0.000000 7 H 3.402126 0.000000 8 H 2.157116 2.492584 0.000000 9 H 1.091711 4.303328 2.485183 0.000000 10 C 3.768203 4.503505 5.250444 4.666433 0.000000 11 C 2.460198 5.301983 4.538078 2.670713 2.976629 12 H 4.228414 5.479819 5.934279 4.961387 1.081176 13 H 4.638144 4.672118 5.873656 5.607490 1.080833 14 H 3.465632 5.986180 5.512999 3.749692 2.746887 15 H 2.730785 5.935730 4.726280 2.486998 4.055201 16 S 2.304287 3.842425 3.413230 2.783708 4.222363 17 O 2.871119 3.216478 3.789932 3.722819 3.416524 18 O 2.979733 4.230534 3.363364 3.107832 5.598119 19 H 3.831117 2.516450 4.299190 4.914445 2.692717 11 12 13 14 15 11 C 0.000000 12 H 2.750063 0.000000 13 H 4.056833 1.803255 0.000000 14 H 1.079301 2.149198 3.775268 0.000000 15 H 1.079286 3.775085 5.135679 1.799092 0.000000 16 S 3.650030 4.819541 4.860995 4.410859 4.030330 17 O 3.973545 4.230751 3.790018 4.515540 4.670785 18 O 4.746736 6.210054 6.217583 5.622597 4.890496 19 H 4.662495 3.771421 2.512172 4.955604 5.602318 16 17 18 19 16 S 0.000000 17 O 1.471549 0.000000 18 O 1.429698 2.614491 0.000000 19 H 3.641648 2.318998 4.684970 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 -0.572329 -0.375451 1.729500 2 6 0 -0.121717 -1.598506 1.186406 3 6 0 0.679819 -1.554136 0.053424 4 6 0 1.560002 -0.376538 -0.179533 5 6 0 1.051810 0.913773 0.359777 6 6 0 -0.205480 0.821993 1.130992 7 1 0 -0.515492 -2.538815 1.559151 8 1 0 -1.306643 -0.387147 2.537609 9 1 0 -0.623289 1.762682 1.494823 10 6 0 2.730594 -0.514083 -0.816757 11 6 0 1.676636 2.086512 0.176419 12 1 0 3.417322 0.303451 -0.987004 13 1 0 3.087067 -1.455050 -1.211356 14 1 0 2.598014 2.193860 -0.375330 15 1 0 1.315173 3.021417 0.576614 16 16 0 -1.397658 0.371980 -0.788887 17 8 0 -0.652275 -0.838869 -1.167973 18 8 0 -2.759046 0.486395 -0.367501 19 1 0 0.884938 -2.453666 -0.529883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589252 0.9423291 0.8590606 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7696359653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition States\Exercise 3\Second fragment\second_exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000355 -0.000017 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644065670218E-02 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001094 -0.000057121 0.000030205 2 6 0.000004081 0.000013731 0.000020234 3 6 -0.000024932 0.000008943 -0.000034635 4 6 0.000001736 -0.000007532 0.000005312 5 6 0.000021338 0.000008840 -0.000005904 6 6 -0.000024168 0.000037464 -0.000018412 7 1 0.000002260 -0.000000956 0.000001182 8 1 0.000002356 0.000000242 0.000002529 9 1 0.000007614 0.000010712 0.000017628 10 6 0.000001778 -0.000000110 0.000004961 11 6 0.000000223 -0.000004661 0.000002416 12 1 -0.000000123 -0.000000023 -0.000000008 13 1 0.000000001 -0.000000068 -0.000000089 14 1 0.000000058 -0.000000098 -0.000000572 15 1 0.000000030 0.000000358 0.000000371 16 16 -0.000013492 0.000010704 -0.000052878 17 8 0.000029831 -0.000022378 0.000012787 18 8 -0.000004583 -0.000001212 0.000016215 19 1 -0.000005100 0.000003164 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057121 RMS 0.000016332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089627 RMS 0.000017242 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 --- -0.06185 0.00181 0.00916 0.01079 0.01279 Eigenvalues --- 0.01702 0.01833 0.01936 0.01955 0.02070 Eigenvalues --- 0.02443 0.02875 0.04284 0.04418 0.04671 Eigenvalues --- 0.05068 0.07071 0.07797 0.08525 0.08538 Eigenvalues --- 0.08656 0.10165 0.10475 0.10682 0.10796 Eigenvalues --- 0.10932 0.13934 0.14333 0.14815 0.15733 Eigenvalues --- 0.17964 0.19636 0.25979 0.26266 0.26847 Eigenvalues --- 0.26933 0.27160 0.27829 0.27945 0.28101 Eigenvalues --- 0.28495 0.36872 0.37855 0.38987 0.45668 Eigenvalues --- 0.49793 0.56427 0.60103 0.72614 0.75629 Eigenvalues --- 0.77096 Eigenvectors required to have negative eigenvalues: R7 D5 D32 R18 D9 1 0.77627 0.19730 -0.19315 -0.18912 -0.17368 D7 D34 D15 R1 D12 1 0.16680 -0.16256 0.16183 0.14562 -0.14492 RFO step: Lambda0=2.799616775D-09 Lambda=-9.69166816D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027386 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66837 -0.00001 0.00000 0.00007 0.00007 2.66845 R2 2.62302 0.00005 0.00000 -0.00004 -0.00004 2.62298 R3 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351 R4 2.62398 0.00002 0.00000 -0.00006 -0.00006 2.62392 R5 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R6 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R7 3.67302 0.00000 0.00000 0.00012 0.00012 3.67314 R8 2.06273 0.00000 0.00000 -0.00002 -0.00002 2.06271 R9 2.81183 0.00001 0.00000 0.00002 0.00002 2.81185 R10 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R11 2.79269 0.00003 0.00000 0.00001 0.00001 2.79270 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.06303 0.00001 0.00000 0.00000 0.00000 2.06304 R14 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78082 0.00001 0.00000 -0.00011 -0.00011 2.78071 R19 2.70174 0.00001 0.00000 -0.00003 -0.00003 2.70170 A1 2.09098 0.00000 0.00000 0.00002 0.00002 2.09101 A2 2.08284 0.00000 0.00000 -0.00003 -0.00003 2.08281 A3 2.10142 0.00000 0.00000 0.00001 0.00001 2.10143 A4 2.06049 0.00002 0.00000 0.00005 0.00005 2.06054 A5 2.09728 -0.00001 0.00000 -0.00005 -0.00005 2.09724 A6 2.11448 -0.00001 0.00000 0.00000 0.00000 2.11448 A7 2.08783 -0.00002 0.00000 -0.00010 -0.00010 2.08773 A8 1.70004 0.00005 0.00000 0.00025 0.00025 1.70029 A9 2.11551 0.00000 0.00000 0.00005 0.00005 2.11555 A10 1.58658 0.00001 0.00000 0.00007 0.00007 1.58664 A11 2.04564 0.00001 0.00000 0.00005 0.00005 2.04569 A12 1.66719 -0.00004 0.00000 -0.00032 -0.00032 1.66687 A13 2.01236 0.00001 0.00000 0.00003 0.00003 2.01239 A14 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A15 2.16492 -0.00001 0.00000 -0.00002 -0.00002 2.16490 A16 2.01071 0.00001 0.00000 0.00003 0.00003 2.01074 A17 2.15257 0.00000 0.00000 -0.00002 -0.00002 2.15254 A18 2.11990 0.00000 0.00000 -0.00001 -0.00001 2.11989 A19 2.09838 -0.00002 0.00000 -0.00003 -0.00003 2.09835 A20 2.09266 0.00001 0.00000 0.00004 0.00004 2.09271 A21 2.03309 0.00001 0.00000 0.00001 0.00001 2.03310 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15854 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24478 0.00000 0.00000 0.00011 0.00011 2.24489 A29 2.08067 0.00009 0.00000 0.00011 0.00011 2.08079 D1 -0.00411 0.00000 0.00000 -0.00002 -0.00002 -0.00413 D2 -2.98924 -0.00001 0.00000 -0.00002 -0.00002 -2.98926 D3 3.00287 0.00001 0.00000 0.00002 0.00002 3.00289 D4 0.01774 0.00000 0.00000 0.00002 0.00002 0.01775 D5 -0.46938 0.00000 0.00000 0.00013 0.00013 -0.46926 D6 3.04720 0.00001 0.00000 0.00005 0.00005 3.04725 D7 2.80827 -0.00001 0.00000 0.00009 0.00009 2.80837 D8 0.04167 0.00001 0.00000 0.00002 0.00002 0.04169 D9 0.51177 0.00001 0.00000 0.00006 0.00006 0.51183 D10 -1.15137 -0.00003 0.00000 -0.00014 -0.00014 -1.15151 D11 -2.91558 -0.00001 0.00000 0.00006 0.00006 -2.91552 D12 -2.78790 0.00002 0.00000 0.00006 0.00006 -2.78784 D13 1.83215 -0.00002 0.00000 -0.00015 -0.00015 1.83201 D14 0.06794 0.00000 0.00000 0.00006 0.00006 0.06800 D15 -0.53418 -0.00001 0.00000 -0.00022 -0.00022 -0.53440 D16 2.59040 -0.00002 0.00000 -0.00037 -0.00037 2.59003 D17 1.19453 0.00005 0.00000 0.00010 0.00010 1.19463 D18 -1.96408 0.00004 0.00000 -0.00005 -0.00005 -1.96413 D19 2.88193 0.00001 0.00000 -0.00022 -0.00022 2.88171 D20 -0.27667 0.00000 0.00000 -0.00037 -0.00037 -0.27704 D21 0.89826 0.00000 0.00000 -0.00009 -0.00009 0.89817 D22 -1.19680 0.00002 0.00000 -0.00002 -0.00002 -1.19682 D23 3.03657 0.00001 0.00000 -0.00006 -0.00006 3.03650 D24 0.07240 0.00001 0.00000 0.00032 0.00032 0.07272 D25 -3.07417 0.00000 0.00000 0.00015 0.00015 -3.07402 D26 -3.05153 0.00002 0.00000 0.00048 0.00048 -3.05105 D27 0.08508 0.00001 0.00000 0.00031 0.00031 0.08539 D28 -3.11157 0.00000 0.00000 0.00011 0.00011 -3.11145 D29 0.02691 0.00000 0.00000 0.00011 0.00011 0.02702 D30 0.01147 0.00000 0.00000 -0.00005 -0.00005 0.01142 D31 -3.13324 0.00000 0.00000 -0.00005 -0.00005 -3.13329 D32 0.41328 0.00000 0.00000 -0.00028 -0.00028 0.41300 D33 -3.09095 -0.00001 0.00000 -0.00020 -0.00020 -3.09116 D34 -2.72343 0.00001 0.00000 -0.00012 -0.00012 -2.72355 D35 0.05552 -0.00001 0.00000 -0.00004 -0.00004 0.05548 D36 -0.00060 0.00001 0.00000 0.00011 0.00011 -0.00049 D37 -3.12888 0.00001 0.00000 0.00008 0.00008 -3.12880 D38 3.13571 0.00000 0.00000 -0.00007 -0.00007 3.13564 D39 0.00742 0.00000 0.00000 -0.00010 -0.00010 0.00733 D40 -1.85655 0.00003 0.00000 0.00079 0.00079 -1.85577 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-4.705854D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.412 -DE/DX = 0.0 ! ! R2 R(1,6) 1.388 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3886 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4885 -DE/DX = 0.0 ! ! R7 R(3,17) 1.9437 -DE/DX = 0.0 ! ! R8 R(3,19) 1.0915 -DE/DX = 0.0 ! ! R9 R(4,5) 1.488 -DE/DX = 0.0 ! ! R10 R(4,10) 1.3399 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4778 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0917 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0812 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4715 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8044 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.3377 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4023 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0576 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.1655 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.1509 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6241 -DE/DX = 0.0 ! ! A8 A(2,3,17) 97.4049 -DE/DX = 0.0 ! ! A9 A(2,3,19) 121.2096 -DE/DX = 0.0 ! ! A10 A(4,3,17) 90.9042 -DE/DX = 0.0 ! ! A11 A(4,3,19) 117.2064 -DE/DX = 0.0 ! ! A12 A(17,3,19) 95.5229 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2996 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.6519 -DE/DX = 0.0 ! ! A15 A(5,4,10) 124.0407 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.2051 -DE/DX = 0.0 ! ! A17 A(4,5,11) 123.3331 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.4611 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.2283 -DE/DX = 0.0 ! ! A20 A(1,6,9) 119.9006 -DE/DX = 0.0 ! ! A21 A(5,6,9) 116.4875 -DE/DX = 0.0 ! ! A22 A(4,10,12) 123.517 -DE/DX = 0.0 ! ! A23 A(4,10,13) 123.4457 -DE/DX = 0.0 ! ! A24 A(12,10,13) 113.0371 -DE/DX = 0.0 ! ! A25 A(5,11,14) 123.6749 -DE/DX = 0.0 ! ! A26 A(5,11,15) 123.41 -DE/DX = 0.0 ! ! A27 A(14,11,15) 112.9113 -DE/DX = 0.0 ! ! A28 A(17,16,18) 128.6166 -DE/DX = 0.0 ! ! A29 A(3,17,16) 119.2138 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.2354 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -171.271 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 172.052 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 1.0164 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -26.8936 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 174.5915 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 160.9023 -DE/DX = 0.0 ! ! D8 D(8,1,6,9) 2.3874 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 29.3222 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -65.9685 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) -167.0506 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -159.7349 -DE/DX = 0.0 ! ! D13 D(7,2,3,17) 104.9745 -DE/DX = 0.0 ! ! D14 D(7,2,3,19) 3.8924 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -30.6062 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 148.4192 -DE/DX = 0.0 ! ! D17 D(17,3,4,5) 68.4413 -DE/DX = 0.0 ! ! D18 D(17,3,4,10) -112.5333 -DE/DX = 0.0 ! ! D19 D(19,3,4,5) 165.1224 -DE/DX = 0.0 ! ! D20 D(19,3,4,10) -15.8522 -DE/DX = 0.0 ! ! D21 D(2,3,17,16) 51.4666 -DE/DX = 0.0 ! ! D22 D(4,3,17,16) -68.5716 -DE/DX = 0.0 ! ! D23 D(19,3,17,16) 173.9824 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 4.1484 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) -176.1371 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -174.8398 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 4.8747 -DE/DX = 0.0 ! ! D28 D(3,4,10,12) -178.2796 -DE/DX = 0.0 ! ! D29 D(3,4,10,13) 1.542 -DE/DX = 0.0 ! ! D30 D(5,4,10,12) 0.6571 -DE/DX = 0.0 ! ! D31 D(5,4,10,13) -179.5214 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 23.6793 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -177.0985 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -156.0411 -DE/DX = 0.0 ! ! D35 D(11,5,6,9) 3.1812 -DE/DX = 0.0 ! ! D36 D(4,5,11,14) -0.0344 -DE/DX = 0.0 ! ! D37 D(4,5,11,15) -179.2718 -DE/DX = 0.0 ! ! D38 D(6,5,11,14) 179.6627 -DE/DX = 0.0 ! ! D39 D(6,5,11,15) 0.4254 -DE/DX = 0.0 ! ! D40 D(18,16,17,3) -106.3726 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547607 -0.399764 1.737830 2 6 0 -0.100996 -1.613766 1.171611 3 6 0 0.682809 -1.551287 0.027137 4 6 0 1.555026 -0.367340 -0.203594 5 6 0 1.050541 0.913742 0.360623 6 6 0 -0.194368 0.806918 1.149777 7 1 0 -0.485570 -2.560441 1.537790 8 1 0 -1.269327 -0.424999 2.556901 9 1 0 -0.609922 1.741087 1.532500 10 6 0 2.716145 -0.491932 -0.860511 11 6 0 1.668214 2.091193 0.183341 12 1 0 3.397201 0.330413 -1.030374 13 1 0 3.069896 -1.426205 -1.273056 14 1 0 2.580582 2.209383 -0.381023 15 1 0 1.309582 3.019312 0.601477 16 16 0 -1.414368 0.377881 -0.757384 17 8 0 -0.670539 -0.824965 -1.163995 18 8 0 -2.769503 0.481481 -0.313636 19 1 0 0.882167 -2.442200 -0.571199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412043 0.000000 3 C 2.401333 1.388552 0.000000 4 C 2.862035 2.487403 1.488533 0.000000 5 C 2.485170 2.893446 2.514519 1.487957 0.000000 6 C 1.388043 2.422582 2.755158 2.504172 1.477828 7 H 2.170804 1.085439 2.159994 3.464988 3.976846 8 H 1.091968 2.167300 3.388077 3.949763 3.463762 9 H 2.151577 3.412372 3.844086 3.485181 2.194296 10 C 4.172762 3.650249 2.458578 1.339873 2.498264 11 C 3.678473 4.222974 3.776651 2.491369 1.341396 12 H 4.874178 4.567926 3.468003 2.136360 2.789616 13 H 4.817192 4.008258 2.721090 2.135363 3.496005 14 H 4.591595 4.921179 4.232113 2.778984 2.137698 15 H 4.053458 4.876493 4.648988 3.489670 2.135073 16 S 2.753561 3.068000 2.955558 3.111164 2.759142 17 O 2.935387 2.530146 1.943680 2.466765 2.882651 18 O 3.149909 3.703640 4.020788 4.408419 3.903103 19 H 3.398149 2.165710 1.091547 2.211994 3.486974 6 7 8 9 10 6 C 0.000000 7 H 3.402126 0.000000 8 H 2.157116 2.492584 0.000000 9 H 1.091711 4.303328 2.485183 0.000000 10 C 3.768203 4.503505 5.250444 4.666433 0.000000 11 C 2.460198 5.301983 4.538078 2.670713 2.976629 12 H 4.228414 5.479819 5.934279 4.961387 1.081176 13 H 4.638144 4.672118 5.873656 5.607490 1.080833 14 H 3.465632 5.986180 5.512999 3.749692 2.746887 15 H 2.730785 5.935730 4.726280 2.486998 4.055201 16 S 2.304287 3.842425 3.413230 2.783708 4.222363 17 O 2.871119 3.216478 3.789932 3.722819 3.416524 18 O 2.979733 4.230534 3.363364 3.107832 5.598119 19 H 3.831117 2.516450 4.299190 4.914445 2.692717 11 12 13 14 15 11 C 0.000000 12 H 2.750063 0.000000 13 H 4.056833 1.803255 0.000000 14 H 1.079301 2.149198 3.775268 0.000000 15 H 1.079286 3.775085 5.135679 1.799092 0.000000 16 S 3.650030 4.819541 4.860995 4.410859 4.030330 17 O 3.973545 4.230751 3.790018 4.515540 4.670785 18 O 4.746736 6.210054 6.217583 5.622597 4.890496 19 H 4.662495 3.771421 2.512172 4.955604 5.602318 16 17 18 19 16 S 0.000000 17 O 1.471549 0.000000 18 O 1.429698 2.614491 0.000000 19 H 3.641648 2.318998 4.684970 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 -0.572329 -0.375451 1.729500 2 6 0 -0.121717 -1.598506 1.186406 3 6 0 0.679819 -1.554136 0.053424 4 6 0 1.560002 -0.376538 -0.179533 5 6 0 1.051810 0.913773 0.359777 6 6 0 -0.205480 0.821993 1.130992 7 1 0 -0.515492 -2.538815 1.559151 8 1 0 -1.306643 -0.387147 2.537609 9 1 0 -0.623289 1.762682 1.494823 10 6 0 2.730594 -0.514083 -0.816757 11 6 0 1.676636 2.086512 0.176419 12 1 0 3.417322 0.303451 -0.987004 13 1 0 3.087067 -1.455050 -1.211356 14 1 0 2.598014 2.193860 -0.375330 15 1 0 1.315173 3.021417 0.576614 16 16 0 -1.397658 0.371980 -0.788887 17 8 0 -0.652275 -0.838869 -1.167973 18 8 0 -2.759046 0.486395 -0.367501 19 1 0 0.884938 -2.453666 -0.529883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589252 0.9423291 0.8590606 ********************************************************************** 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 -- -1.17072 -1.10938 -1.07004 -1.01845 -0.99501 Alpha occ. eigenvalues -- -0.90241 -0.85089 -0.77494 -0.74984 -0.71958 Alpha occ. eigenvalues -- -0.63637 -0.61214 -0.60351 -0.58619 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52824 -0.52117 -0.51495 -0.49413 Alpha occ. eigenvalues -- -0.47358 -0.45721 -0.44430 -0.43760 -0.42661 Alpha occ. eigenvalues -- -0.40591 -0.37556 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03288 -0.01500 0.01497 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13076 0.13463 0.14823 Alpha virt. eigenvalues -- 0.16322 0.16930 0.18460 0.19319 0.20270 Alpha virt. eigenvalues -- 0.20748 0.20903 0.21112 0.21595 0.21938 Alpha virt. eigenvalues -- 0.22190 0.22621 0.23366 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10938 -1.07004 -1.01845 -0.99501 1 1 C 1S 0.13068 -0.26551 -0.16729 0.38711 -0.13392 2 1PX 0.01137 -0.06624 -0.03448 0.02427 -0.00239 3 1PY 0.01381 0.00096 -0.01111 -0.04454 -0.13035 4 1PZ -0.05642 0.08339 0.03579 -0.05443 0.00745 5 2 C 1S 0.10137 -0.27315 -0.14380 0.35310 0.16301 6 1PX -0.00170 -0.03622 -0.02178 -0.02677 0.07561 7 1PY 0.04804 -0.09256 -0.04748 0.08849 -0.04914 8 1PZ -0.02359 0.05760 0.00833 0.00737 -0.09751 9 3 C 1S 0.08938 -0.31021 -0.14135 0.10926 0.37114 10 1PX -0.02675 0.01370 -0.03192 -0.12451 0.05108 11 1PY 0.03932 -0.09046 -0.02799 -0.04168 0.01023 12 1PZ 0.01723 -0.04567 -0.04837 0.11697 -0.00383 13 4 C 1S 0.07730 -0.33125 -0.20259 -0.31864 0.28879 14 1PX -0.03663 0.05968 -0.00526 -0.13754 0.07027 15 1PY 0.00484 -0.00401 -0.01206 -0.08995 -0.19273 16 1PZ 0.01456 -0.03318 -0.02210 0.06777 -0.07196 17 5 C 1S 0.09605 -0.31223 -0.20560 -0.29251 -0.33514 18 1PX -0.03577 0.02284 -0.00696 -0.14016 0.05900 19 1PY -0.02636 0.06633 0.01791 -0.06301 -0.17931 20 1PZ 0.00354 -0.00079 -0.00964 0.08621 -0.06564 21 6 C 1S 0.14427 -0.26346 -0.17412 0.14111 -0.34802 22 1PX -0.01458 -0.06253 -0.03112 -0.09308 -0.05652 23 1PY -0.04770 0.08562 0.03540 -0.13500 -0.03354 24 1PZ -0.03500 0.02208 -0.00345 0.08531 0.01380 25 7 H 1S 0.02619 -0.07596 -0.04263 0.13013 0.06589 26 8 H 1S 0.03849 -0.07348 -0.05421 0.14774 -0.05677 27 9 H 1S 0.04687 -0.07391 -0.06397 0.03670 -0.16196 28 10 C 1S 0.01836 -0.14987 -0.12286 -0.34723 0.30605 29 1PX -0.01553 0.07822 0.04863 0.08864 -0.09070 30 1PY 0.00215 -0.00972 -0.00984 -0.04354 -0.04505 31 1PZ 0.00752 -0.04286 -0.03231 -0.05189 0.03917 32 11 C 1S 0.02729 -0.13593 -0.11835 -0.31350 -0.33672 33 1PX -0.01408 0.03617 0.02340 0.02108 0.08536 34 1PY -0.01848 0.07562 0.05400 0.10384 0.07289 35 1PZ 0.00299 -0.00847 -0.00910 0.00724 -0.03914 36 12 H 1S 0.00559 -0.05135 -0.04641 -0.15121 0.08966 37 13 H 1S 0.00531 -0.04993 -0.04144 -0.11963 0.14040 38 14 H 1S 0.00722 -0.04805 -0.04422 -0.14003 -0.10425 39 15 H 1S 0.00970 -0.04320 -0.04043 -0.10474 -0.14794 40 16 S 1S 0.60939 0.10646 0.10006 -0.04463 -0.02021 41 1PX -0.12714 -0.26904 0.26947 0.00178 -0.05269 42 1PY -0.16391 0.07751 -0.24175 0.01692 -0.02019 43 1PZ 0.06216 0.02600 -0.14672 0.04504 -0.02516 44 1D 0 -0.04559 -0.01305 -0.01206 0.00826 -0.00666 45 1D+1 -0.04287 -0.02579 0.00204 0.00744 -0.00662 46 1D-1 0.02212 -0.00050 0.02332 -0.00652 -0.00422 47 1D+2 0.03779 0.04198 -0.05629 -0.00151 0.00713 48 1D-2 -0.05141 0.00472 -0.04212 0.00735 -0.00321 49 17 O 1S 0.38052 -0.21587 0.61749 -0.07599 0.03553 50 1PX -0.12123 -0.03951 -0.10593 0.01917 0.03751 51 1PY 0.16581 -0.03546 0.17029 -0.03692 -0.03340 52 1PZ 0.08652 -0.05813 0.03301 0.02403 0.02383 53 18 O 1S 0.46258 0.40691 -0.38593 -0.02778 0.07640 54 1PX 0.25082 0.14064 -0.09906 -0.01005 0.00912 55 1PY -0.04852 -0.00714 -0.02095 0.00251 -0.00685 56 1PZ -0.07093 -0.05436 0.01861 0.01522 -0.01370 57 19 H 1S 0.02161 -0.09746 -0.04467 0.02223 0.17208 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85089 -0.77494 -0.74984 -0.71958 1 1 C 1S 0.29092 0.27489 -0.05403 -0.15738 0.20187 2 1PX -0.03892 -0.05562 -0.02953 0.02270 -0.10868 3 1PY 0.18131 -0.22782 0.22435 -0.04611 0.08963 4 1PZ 0.02146 0.06794 -0.00065 -0.07961 0.08427 5 2 C 1S -0.25408 0.31609 -0.10311 0.12740 -0.23280 6 1PX -0.10203 -0.13690 0.08787 0.03474 0.00719 7 1PY 0.12113 0.02049 -0.09796 -0.09387 0.15077 8 1PZ 0.15126 0.15801 -0.14985 -0.04449 0.01533 9 3 C 1S -0.33716 -0.19089 0.25702 0.01039 0.12447 10 1PX 0.09981 -0.10036 0.00882 -0.02747 0.19031 11 1PY 0.07610 -0.08584 -0.18255 -0.07806 0.11416 12 1PZ -0.08857 0.09583 -0.09855 0.12724 -0.14071 13 4 C 1S 0.11433 -0.15247 -0.23525 -0.09440 0.19070 14 1PX 0.19102 0.21737 0.07347 0.05182 -0.08646 15 1PY 0.01447 0.05184 -0.27501 -0.00455 -0.16359 16 1PZ -0.09959 -0.09092 -0.11061 -0.01138 -0.00693 17 5 C 1S -0.13671 -0.13253 -0.22265 -0.01144 -0.20528 18 1PX -0.08555 0.19028 -0.12509 -0.08284 0.15210 19 1PY -0.14357 0.18819 0.25558 0.04204 -0.01521 20 1PZ 0.03758 -0.06490 0.12040 0.01180 -0.10736 21 6 C 1S 0.27442 -0.24968 0.27635 0.03100 -0.13715 22 1PX -0.11091 -0.08294 -0.11760 -0.00697 -0.19294 23 1PY -0.09730 -0.06291 0.14271 0.07554 -0.14517 24 1PZ 0.10489 0.08885 0.10128 -0.12699 0.12181 25 7 H 1S -0.12290 0.19085 -0.04565 0.08871 -0.18381 26 8 H 1S 0.15098 0.17475 -0.01386 -0.11616 0.17394 27 9 H 1S 0.11844 -0.10620 0.24488 0.03009 -0.06851 28 10 C 1S 0.36801 0.26030 0.17633 0.10774 -0.22133 29 1PX -0.01917 0.08246 0.11022 0.07722 -0.20024 30 1PY 0.00185 0.03999 -0.12433 -0.01249 -0.03573 31 1PZ 0.01034 -0.03103 -0.08888 -0.03644 0.08859 32 11 C 1S -0.31831 0.32230 0.18891 -0.03294 0.23912 33 1PX 0.02456 0.07424 -0.01266 -0.03135 0.14373 34 1PY 0.02427 0.04526 0.17898 0.01040 0.16592 35 1PZ -0.00798 -0.03193 0.03870 0.00521 -0.06501 36 12 H 1S 0.15698 0.17645 0.08393 0.07627 -0.19595 37 13 H 1S 0.16219 0.12232 0.18652 0.08045 -0.14874 38 14 H 1S -0.12581 0.20261 0.08860 -0.02819 0.20767 39 15 H 1S -0.14104 0.15066 0.19038 -0.00369 0.15955 40 16 S 1S 0.03623 -0.02972 -0.05016 0.48301 0.18354 41 1PX 0.03577 -0.03720 -0.00148 0.07603 0.00606 42 1PY 0.00529 -0.05090 0.02058 0.04410 0.00629 43 1PZ 0.02402 -0.05020 0.04854 0.00860 -0.00184 44 1D 0 0.00808 -0.00297 0.00465 0.00743 0.00293 45 1D+1 0.00347 -0.00693 0.00344 0.00858 -0.00190 46 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 47 1D+2 -0.00693 -0.00903 -0.00032 -0.01231 0.00126 48 1D-2 0.00058 -0.00461 0.00454 0.00297 -0.00177 49 17 O 1S -0.03832 0.04960 0.10079 -0.46680 -0.17075 50 1PX -0.03846 -0.07467 0.06038 -0.15649 -0.00903 51 1PY 0.04799 0.00617 -0.09029 0.24147 0.09276 52 1PZ -0.03250 -0.03577 0.01858 0.06521 0.03341 53 18 O 1S -0.07654 0.00486 0.03262 -0.46367 -0.18812 54 1PX 0.00413 -0.01111 -0.01136 0.22387 0.10933 55 1PY 0.00241 -0.01339 0.00992 -0.00807 -0.01134 56 1PZ 0.01260 -0.01124 0.02393 -0.05691 -0.02898 57 19 H 1S -0.14885 -0.08235 0.24118 -0.00375 0.06483 11 12 13 14 15 O O O O O Eigenvalues -- -0.63637 -0.61214 -0.60351 -0.58619 -0.54763 1 1 C 1S -0.03605 0.01068 -0.17105 -0.06848 0.00839 2 1PX 0.21689 -0.13290 0.10671 -0.15208 0.15658 3 1PY 0.05257 0.25678 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0.18596 43 1PZ 0.08929 0.11882 -0.03141 0.37485 -0.03874 44 1D 0 -0.00047 0.00588 0.00424 0.01049 -0.00125 45 1D+1 0.00697 0.00233 -0.00041 -0.00453 -0.00193 46 1D-1 -0.01289 -0.01427 0.01516 -0.03003 -0.01073 47 1D+2 0.00108 0.00133 -0.01897 0.02443 0.05887 48 1D-2 -0.00368 0.00880 -0.00338 -0.00577 0.03263 49 17 O 1S -0.02232 0.02103 0.01670 0.08218 0.25908 50 1PX 0.04841 0.04870 -0.10732 0.35978 0.10613 51 1PY 0.00069 -0.11715 0.04654 -0.12888 -0.44975 52 1PZ 0.12386 0.10706 -0.06711 0.28537 -0.21301 53 18 O 1S 0.05706 -0.07666 0.07435 -0.02907 -0.33222 54 1PX -0.03928 0.09251 -0.09424 0.14341 0.45386 55 1PY -0.01047 -0.00730 0.00009 0.10525 0.06786 56 1PZ 0.05963 0.04849 0.02219 0.24993 -0.28005 57 19 H 1S -0.18362 0.15462 -0.20207 -0.06576 -0.01304 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52824 -0.52117 -0.51495 -0.49413 1 1 C 1S 0.01956 -0.02961 0.03576 0.06214 0.00078 2 1PX 0.05688 -0.10400 0.16388 -0.04342 -0.13693 3 1PY 0.02884 -0.10250 0.04065 -0.09810 0.33611 4 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C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 S 0.000000 17 O 0.000000 18 O 0.000000 19 H 0.854874 Mulliken charges: 1 1 C 0.003081 2 C -0.353727 3 C 0.122938 4 C -0.008111 5 C 0.099426 6 C -0.349674 7 H 0.172589 8 H 0.146581 9 H 0.171423 10 C -0.327548 11 C -0.400742 12 H 0.160329 13 H 0.158196 14 H 0.161899 15 H 0.161330 16 S 1.189890 17 O -0.624220 18 O -0.628784 19 H 0.145126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149662 2 C -0.181138 3 C 0.268064 4 C -0.008111 5 C 0.099426 6 C -0.178251 10 C -0.009023 11 C -0.077513 16 S 1.189890 17 O -0.624220 18 O -0.628784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4751 Y= 0.3387 Z= 0.0838 Tot= 2.4996 N-N= 3.477696359653D+02 E-N=-6.237664133486D+02 KE=-3.449021370457D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170719 -0.928114 2 O -1.109375 -1.039679 3 O -1.070041 -0.910450 4 O -1.018454 -1.022800 5 O -0.995009 -1.003379 6 O -0.902413 -0.909152 7 O -0.850886 -0.862417 8 O -0.774941 -0.775810 9 O -0.749839 -0.639479 10 O -0.719575 -0.713579 11 O -0.636374 -0.628323 12 O -0.612140 -0.580049 13 O -0.603507 -0.608382 14 O -0.586189 -0.493929 15 O -0.547626 -0.401937 16 O -0.543873 -0.468403 17 O -0.528239 -0.520705 18 O -0.521169 -0.435026 19 O -0.514950 -0.520535 20 O -0.494128 -0.478173 21 O -0.473579 -0.384906 22 O -0.457205 -0.441337 23 O -0.444297 -0.383848 24 O -0.437603 -0.394221 25 O -0.426615 -0.333357 26 O -0.405906 -0.387156 27 O -0.375556 -0.363620 28 O -0.350524 -0.278971 29 O -0.314147 -0.337370 30 V -0.032878 -0.297154 31 V -0.014999 -0.161557 32 V 0.014974 -0.156507 33 V 0.024346 -0.268624 34 V 0.047549 -0.207584 35 V 0.079100 -0.202462 36 V 0.097063 -0.079985 37 V 0.130760 -0.220411 38 V 0.134630 -0.223520 39 V 0.148226 -0.239216 40 V 0.163223 -0.183409 41 V 0.169304 -0.213331 42 V 0.184600 -0.243106 43 V 0.193190 -0.210280 44 V 0.202705 -0.185511 45 V 0.207479 -0.241322 46 V 0.209025 -0.240914 47 V 0.211115 -0.227805 48 V 0.215951 -0.239433 49 V 0.219381 -0.240664 50 V 0.221899 -0.234881 51 V 0.226214 -0.247098 52 V 0.233664 -0.249053 53 V 0.269959 -0.070502 54 V 0.280088 -0.125988 55 V 0.285778 -0.105907 56 V 0.291383 -0.109253 57 V 0.322450 -0.042694 Total kinetic energy from orbitals=-3.449021370457D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|WM1415|15-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.5476067661 ,-0.3997635374,1.7378296512|C,-0.1009963488,-1.6137657271,1.1716109407 |C,0.6828094641,-1.5512873899,0.027136754|C,1.5550259652,-0.3673403335 ,-0.203594285|C,1.0505409737,0.9137415239,0.3606229606|C,-0.1943682729 ,0.8069179905,1.1497772436|H,-0.4855703214,-2.5604410255,1.5377899116| H,-1.2693266196,-0.4249985797,2.5569007732|H,-0.6099221151,1.741086705 5,1.5324998645|C,2.7161446897,-0.4919315511,-0.8605113487|C,1.66821427 03,2.0911934645,0.1833411935|H,3.3972008643,0.3304126947,-1.0303738501 |H,3.0698964642,-1.4262045943,-1.27305583|H,2.5805819326,2.2093831934, -0.3810228615|H,1.3095817492,3.0193115815,0.6014769278|S,-1.4143684339 ,0.3778813874,-0.7573840496|O,-0.6705385565,-0.8249653303,-1.163995289 9|O,-2.7695032725,0.4814807439,-0.3136364596|H,0.8821673336,-2.4422002 165,-0.5711992465||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMS D=2.938e-009|RMSF=1.633e-005|Dipole=0.9736964,0.1365183,0.0197557|PG=C 01 [X(C8H8O2S1)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:57:26 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: "H:\Transition States\Exercise 3\Second fragment\second_exo_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5476067661,-0.3997635374,1.7378296512 C,0,-0.1009963488,-1.6137657271,1.1716109407 C,0,0.6828094641,-1.5512873899,0.027136754 C,0,1.5550259652,-0.3673403335,-0.203594285 C,0,1.0505409737,0.9137415239,0.3606229606 C,0,-0.1943682729,0.8069179905,1.1497772436 H,0,-0.4855703214,-2.5604410255,1.5377899116 H,0,-1.2693266196,-0.4249985797,2.5569007732 H,0,-0.6099221151,1.7410867055,1.5324998645 C,0,2.7161446897,-0.4919315511,-0.8605113487 C,0,1.6682142703,2.0911934645,0.1833411935 H,0,3.3972008643,0.3304126947,-1.0303738501 H,0,3.0698964642,-1.4262045943,-1.27305583 H,0,2.5805819326,2.2093831934,-0.3810228615 H,0,1.3095817492,3.0193115815,0.6014769278 S,0,-1.4143684339,0.3778813874,-0.7573840496 O,0,-0.6705385565,-0.8249653303,-1.1639952899 O,0,-2.7695032725,0.4814807439,-0.3136364596 H,0,0.8821673336,-2.4422002165,-0.5711992465 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.412 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.388 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3886 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4885 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.9437 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.488 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.3399 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4778 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8044 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.3377 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4023 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0576 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.1655 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 121.1509 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6241 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 97.4049 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 121.2096 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 90.9042 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 117.2064 calculate D2E/DX2 analytically ! ! A12 A(17,3,19) 95.5229 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2996 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.6519 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 124.0407 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.2051 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 123.3331 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 121.4611 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.2283 calculate D2E/DX2 analytically ! ! A20 A(1,6,9) 119.9006 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 116.4875 calculate D2E/DX2 analytically ! ! A22 A(4,10,12) 123.517 calculate D2E/DX2 analytically ! ! A23 A(4,10,13) 123.4457 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 113.0371 calculate D2E/DX2 analytically ! ! A25 A(5,11,14) 123.6749 calculate D2E/DX2 analytically ! ! A26 A(5,11,15) 123.41 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 112.9113 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 128.6166 calculate D2E/DX2 analytically ! ! A29 A(3,17,16) 119.2138 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2354 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -171.271 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 172.052 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 1.0164 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -26.8936 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 174.5915 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 160.9023 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,9) 2.3874 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 29.3222 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -65.9685 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,19) -167.0506 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -159.7349 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,17) 104.9745 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,19) 3.8924 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -30.6062 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 148.4192 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,5) 68.4413 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,10) -112.5333 calculate D2E/DX2 analytically ! ! D19 D(19,3,4,5) 165.1224 calculate D2E/DX2 analytically ! ! D20 D(19,3,4,10) -15.8522 calculate D2E/DX2 analytically ! ! D21 D(2,3,17,16) 51.4666 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,16) -68.5716 calculate D2E/DX2 analytically ! ! D23 D(19,3,17,16) 173.9824 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 4.1484 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) -176.1371 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -174.8398 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 4.8747 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,12) -178.2796 calculate D2E/DX2 analytically ! ! D29 D(3,4,10,13) 1.542 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,12) 0.6571 calculate D2E/DX2 analytically ! ! D31 D(5,4,10,13) -179.5214 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) 23.6793 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) -177.0985 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) -156.0411 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,9) 3.1812 calculate D2E/DX2 analytically ! ! D36 D(4,5,11,14) -0.0344 calculate D2E/DX2 analytically ! ! D37 D(4,5,11,15) -179.2718 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,14) 179.6627 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,15) 0.4254 calculate D2E/DX2 analytically ! ! D40 D(18,16,17,3) -106.3726 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 -0.547607 -0.399764 1.737830 2 6 0 -0.100996 -1.613766 1.171611 3 6 0 0.682809 -1.551287 0.027137 4 6 0 1.555026 -0.367340 -0.203594 5 6 0 1.050541 0.913742 0.360623 6 6 0 -0.194368 0.806918 1.149777 7 1 0 -0.485570 -2.560441 1.537790 8 1 0 -1.269327 -0.424999 2.556901 9 1 0 -0.609922 1.741087 1.532500 10 6 0 2.716145 -0.491932 -0.860511 11 6 0 1.668214 2.091193 0.183341 12 1 0 3.397201 0.330413 -1.030374 13 1 0 3.069896 -1.426205 -1.273056 14 1 0 2.580582 2.209383 -0.381023 15 1 0 1.309582 3.019312 0.601477 16 16 0 -1.414368 0.377881 -0.757384 17 8 0 -0.670539 -0.824965 -1.163995 18 8 0 -2.769503 0.481481 -0.313636 19 1 0 0.882167 -2.442200 -0.571199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412043 0.000000 3 C 2.401333 1.388552 0.000000 4 C 2.862035 2.487403 1.488533 0.000000 5 C 2.485170 2.893446 2.514519 1.487957 0.000000 6 C 1.388043 2.422582 2.755158 2.504172 1.477828 7 H 2.170804 1.085439 2.159994 3.464988 3.976846 8 H 1.091968 2.167300 3.388077 3.949763 3.463762 9 H 2.151577 3.412372 3.844086 3.485181 2.194296 10 C 4.172762 3.650249 2.458578 1.339873 2.498264 11 C 3.678473 4.222974 3.776651 2.491369 1.341396 12 H 4.874178 4.567926 3.468003 2.136360 2.789616 13 H 4.817192 4.008258 2.721090 2.135363 3.496005 14 H 4.591595 4.921179 4.232113 2.778984 2.137698 15 H 4.053458 4.876493 4.648988 3.489670 2.135073 16 S 2.753561 3.068000 2.955558 3.111164 2.759142 17 O 2.935387 2.530146 1.943680 2.466765 2.882651 18 O 3.149909 3.703640 4.020788 4.408419 3.903103 19 H 3.398149 2.165710 1.091547 2.211994 3.486974 6 7 8 9 10 6 C 0.000000 7 H 3.402126 0.000000 8 H 2.157116 2.492584 0.000000 9 H 1.091711 4.303328 2.485183 0.000000 10 C 3.768203 4.503505 5.250444 4.666433 0.000000 11 C 2.460198 5.301983 4.538078 2.670713 2.976629 12 H 4.228414 5.479819 5.934279 4.961387 1.081176 13 H 4.638144 4.672118 5.873656 5.607490 1.080833 14 H 3.465632 5.986180 5.512999 3.749692 2.746887 15 H 2.730785 5.935730 4.726280 2.486998 4.055201 16 S 2.304287 3.842425 3.413230 2.783708 4.222363 17 O 2.871119 3.216478 3.789932 3.722819 3.416524 18 O 2.979733 4.230534 3.363364 3.107832 5.598119 19 H 3.831117 2.516450 4.299190 4.914445 2.692717 11 12 13 14 15 11 C 0.000000 12 H 2.750063 0.000000 13 H 4.056833 1.803255 0.000000 14 H 1.079301 2.149198 3.775268 0.000000 15 H 1.079286 3.775085 5.135679 1.799092 0.000000 16 S 3.650030 4.819541 4.860995 4.410859 4.030330 17 O 3.973545 4.230751 3.790018 4.515540 4.670785 18 O 4.746736 6.210054 6.217583 5.622597 4.890496 19 H 4.662495 3.771421 2.512172 4.955604 5.602318 16 17 18 19 16 S 0.000000 17 O 1.471549 0.000000 18 O 1.429698 2.614491 0.000000 19 H 3.641648 2.318998 4.684970 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 -0.572329 -0.375451 1.729500 2 6 0 -0.121717 -1.598506 1.186406 3 6 0 0.679819 -1.554136 0.053424 4 6 0 1.560002 -0.376538 -0.179533 5 6 0 1.051810 0.913773 0.359777 6 6 0 -0.205480 0.821993 1.130992 7 1 0 -0.515492 -2.538815 1.559151 8 1 0 -1.306643 -0.387147 2.537609 9 1 0 -0.623289 1.762682 1.494823 10 6 0 2.730594 -0.514083 -0.816757 11 6 0 1.676636 2.086512 0.176419 12 1 0 3.417322 0.303451 -0.987004 13 1 0 3.087067 -1.455050 -1.211356 14 1 0 2.598014 2.193860 -0.375330 15 1 0 1.315173 3.021417 0.576614 16 16 0 -1.397658 0.371980 -0.788887 17 8 0 -0.652275 -0.838869 -1.167973 18 8 0 -2.759046 0.486395 -0.367501 19 1 0 0.884938 -2.453666 -0.529883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589252 0.9423291 0.8590606 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.081544306627 -0.709500316476 3.268281954995 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 -0.230011778563 -3.020739442120 2.241982690258 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.284671046911 -2.936891489599 0.100957041338 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 2.947975838079 -0.711553157880 -0.339268690387 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.987633059151 1.726781657879 0.679879548424 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.388300882797 1.553341670385 2.137264901530 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.974139564057 -4.797665216765 2.946368771911 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.469196549257 -0.731601331942 4.795386600385 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.177846391820 3.330985503381 2.824805793430 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 5.160074809209 -0.971475763713 -1.543447737757 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 3.168381967987 3.942936097048 0.333383937425 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 6.457802002162 0.573439724426 -1.865167840889 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 5.833711335317 -2.749645414928 -2.289130174803 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 4.909535886479 4.145793996305 -0.709271660425 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 2.485316438402 5.709650049199 1.089642372258 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 S16 Shell 16 SPD 6 bf 40 - 48 -2.641190936609 0.702939841167 -1.490781174326 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 O17 Shell 17 SP 6 bf 49 - 52 -1.232620239749 -1.585231814800 -2.207148552785 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 O18 Shell 18 SP 6 bf 53 - 56 -5.213842015268 0.919152527328 -0.694476770452 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 H19 Shell 19 S 6 bf 57 - 57 1.672291348555 -4.636756001717 -1.001334361714 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7696359653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition States\Exercise 3\Second fragment\second_exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644065670343E-02 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.89D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.61D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.75D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17072 -1.10938 -1.07004 -1.01845 -0.99501 Alpha occ. eigenvalues -- -0.90241 -0.85089 -0.77494 -0.74984 -0.71958 Alpha occ. eigenvalues -- -0.63637 -0.61214 -0.60351 -0.58619 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52824 -0.52117 -0.51495 -0.49413 Alpha occ. eigenvalues -- -0.47358 -0.45721 -0.44430 -0.43760 -0.42661 Alpha occ. eigenvalues -- -0.40591 -0.37556 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03288 -0.01500 0.01497 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13076 0.13463 0.14823 Alpha virt. eigenvalues -- 0.16322 0.16930 0.18460 0.19319 0.20270 Alpha virt. eigenvalues -- 0.20748 0.20903 0.21112 0.21595 0.21938 Alpha virt. eigenvalues -- 0.22190 0.22621 0.23366 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17072 -1.10938 -1.07004 -1.01845 -0.99501 1 1 C 1S 0.13068 -0.26551 -0.16729 0.38711 -0.13392 2 1PX 0.01137 -0.06624 -0.03448 0.02427 -0.00239 3 1PY 0.01381 0.00096 -0.01111 -0.04454 -0.13035 4 1PZ -0.05642 0.08339 0.03579 -0.05443 0.00745 5 2 C 1S 0.10137 -0.27315 -0.14380 0.35310 0.16301 6 1PX -0.00170 -0.03622 -0.02178 -0.02677 0.07561 7 1PY 0.04804 -0.09256 -0.04748 0.08849 -0.04914 8 1PZ -0.02359 0.05760 0.00833 0.00737 -0.09751 9 3 C 1S 0.08938 -0.31021 -0.14135 0.10926 0.37114 10 1PX -0.02675 0.01370 -0.03192 -0.12451 0.05108 11 1PY 0.03932 -0.09046 -0.02799 -0.04168 0.01023 12 1PZ 0.01723 -0.04567 -0.04837 0.11697 -0.00383 13 4 C 1S 0.07730 -0.33125 -0.20259 -0.31864 0.28879 14 1PX -0.03663 0.05968 -0.00526 -0.13754 0.07027 15 1PY 0.00484 -0.00401 -0.01206 -0.08995 -0.19273 16 1PZ 0.01456 -0.03318 -0.02210 0.06777 -0.07196 17 5 C 1S 0.09605 -0.31223 -0.20560 -0.29251 -0.33514 18 1PX -0.03577 0.02284 -0.00696 -0.14016 0.05900 19 1PY -0.02636 0.06633 0.01791 -0.06301 -0.17931 20 1PZ 0.00354 -0.00079 -0.00964 0.08621 -0.06564 21 6 C 1S 0.14427 -0.26346 -0.17412 0.14111 -0.34802 22 1PX -0.01458 -0.06253 -0.03112 -0.09308 -0.05652 23 1PY -0.04770 0.08562 0.03540 -0.13500 -0.03354 24 1PZ -0.03500 0.02208 -0.00345 0.08531 0.01380 25 7 H 1S 0.02619 -0.07596 -0.04263 0.13013 0.06589 26 8 H 1S 0.03849 -0.07348 -0.05421 0.14774 -0.05677 27 9 H 1S 0.04687 -0.07391 -0.06397 0.03670 -0.16196 28 10 C 1S 0.01836 -0.14987 -0.12286 -0.34723 0.30605 29 1PX -0.01553 0.07822 0.04863 0.08864 -0.09070 30 1PY 0.00215 -0.00972 -0.00984 -0.04354 -0.04505 31 1PZ 0.00752 -0.04286 -0.03231 -0.05189 0.03917 32 11 C 1S 0.02729 -0.13593 -0.11835 -0.31350 -0.33672 33 1PX -0.01408 0.03617 0.02340 0.02108 0.08536 34 1PY -0.01848 0.07562 0.05400 0.10384 0.07289 35 1PZ 0.00299 -0.00847 -0.00910 0.00724 -0.03914 36 12 H 1S 0.00559 -0.05135 -0.04641 -0.15121 0.08966 37 13 H 1S 0.00531 -0.04993 -0.04144 -0.11963 0.14040 38 14 H 1S 0.00722 -0.04805 -0.04422 -0.14003 -0.10425 39 15 H 1S 0.00970 -0.04320 -0.04043 -0.10474 -0.14794 40 16 S 1S 0.60939 0.10646 0.10006 -0.04463 -0.02021 41 1PX -0.12714 -0.26904 0.26947 0.00178 -0.05269 42 1PY -0.16391 0.07751 -0.24175 0.01692 -0.02019 43 1PZ 0.06216 0.02600 -0.14672 0.04504 -0.02516 44 1D 0 -0.04559 -0.01305 -0.01206 0.00826 -0.00666 45 1D+1 -0.04287 -0.02579 0.00204 0.00744 -0.00662 46 1D-1 0.02212 -0.00050 0.02332 -0.00652 -0.00422 47 1D+2 0.03779 0.04198 -0.05629 -0.00151 0.00713 48 1D-2 -0.05141 0.00472 -0.04212 0.00735 -0.00321 49 17 O 1S 0.38052 -0.21587 0.61749 -0.07599 0.03553 50 1PX -0.12123 -0.03951 -0.10593 0.01917 0.03751 51 1PY 0.16581 -0.03546 0.17029 -0.03692 -0.03340 52 1PZ 0.08652 -0.05813 0.03301 0.02403 0.02383 53 18 O 1S 0.46258 0.40691 -0.38593 -0.02778 0.07640 54 1PX 0.25082 0.14064 -0.09906 -0.01005 0.00912 55 1PY -0.04852 -0.00714 -0.02095 0.00251 -0.00685 56 1PZ -0.07093 -0.05436 0.01861 0.01522 -0.01370 57 19 H 1S 0.02161 -0.09746 -0.04467 0.02223 0.17208 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85089 -0.77494 -0.74984 -0.71958 1 1 C 1S 0.29092 0.27489 -0.05403 -0.15738 0.20187 2 1PX -0.03892 -0.05562 -0.02953 0.02270 -0.10868 3 1PY 0.18131 -0.22782 0.22435 -0.04611 0.08963 4 1PZ 0.02146 0.06794 -0.00065 -0.07961 0.08427 5 2 C 1S -0.25408 0.31609 -0.10311 0.12740 -0.23280 6 1PX -0.10203 -0.13690 0.08787 0.03474 0.00719 7 1PY 0.12113 0.02049 -0.09796 -0.09387 0.15077 8 1PZ 0.15126 0.15801 -0.14985 -0.04449 0.01533 9 3 C 1S -0.33716 -0.19089 0.25702 0.01039 0.12447 10 1PX 0.09981 -0.10036 0.00882 -0.02747 0.19031 11 1PY 0.07610 -0.08584 -0.18255 -0.07806 0.11416 12 1PZ -0.08857 0.09583 -0.09855 0.12724 -0.14071 13 4 C 1S 0.11433 -0.15247 -0.23525 -0.09440 0.19070 14 1PX 0.19102 0.21737 0.07347 0.05182 -0.08646 15 1PY 0.01447 0.05184 -0.27501 -0.00455 -0.16359 16 1PZ -0.09959 -0.09092 -0.11061 -0.01138 -0.00693 17 5 C 1S -0.13671 -0.13253 -0.22265 -0.01144 -0.20528 18 1PX -0.08555 0.19028 -0.12509 -0.08284 0.15210 19 1PY -0.14357 0.18819 0.25558 0.04204 -0.01521 20 1PZ 0.03758 -0.06490 0.12040 0.01180 -0.10736 21 6 C 1S 0.27442 -0.24968 0.27635 0.03100 -0.13715 22 1PX -0.11091 -0.08294 -0.11760 -0.00697 -0.19294 23 1PY -0.09730 -0.06291 0.14271 0.07554 -0.14517 24 1PZ 0.10489 0.08885 0.10128 -0.12699 0.12181 25 7 H 1S -0.12290 0.19085 -0.04565 0.08871 -0.18381 26 8 H 1S 0.15098 0.17475 -0.01386 -0.11616 0.17394 27 9 H 1S 0.11844 -0.10620 0.24488 0.03009 -0.06851 28 10 C 1S 0.36801 0.26030 0.17633 0.10774 -0.22133 29 1PX -0.01917 0.08246 0.11022 0.07722 -0.20024 30 1PY 0.00185 0.03999 -0.12433 -0.01249 -0.03573 31 1PZ 0.01034 -0.03103 -0.08888 -0.03644 0.08859 32 11 C 1S -0.31831 0.32230 0.18891 -0.03294 0.23912 33 1PX 0.02456 0.07424 -0.01266 -0.03135 0.14373 34 1PY 0.02427 0.04526 0.17898 0.01040 0.16592 35 1PZ -0.00798 -0.03193 0.03870 0.00521 -0.06501 36 12 H 1S 0.15698 0.17645 0.08393 0.07627 -0.19595 37 13 H 1S 0.16219 0.12232 0.18652 0.08045 -0.14874 38 14 H 1S -0.12581 0.20261 0.08860 -0.02819 0.20767 39 15 H 1S -0.14104 0.15066 0.19038 -0.00369 0.15955 40 16 S 1S 0.03623 -0.02972 -0.05016 0.48301 0.18354 41 1PX 0.03577 -0.03720 -0.00148 0.07603 0.00606 42 1PY 0.00529 -0.05090 0.02058 0.04410 0.00629 43 1PZ 0.02402 -0.05020 0.04854 0.00860 -0.00184 44 1D 0 0.00808 -0.00297 0.00465 0.00743 0.00293 45 1D+1 0.00347 -0.00693 0.00344 0.00858 -0.00190 46 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 47 1D+2 -0.00693 -0.00903 -0.00032 -0.01231 0.00126 48 1D-2 0.00058 -0.00461 0.00454 0.00297 -0.00177 49 17 O 1S -0.03832 0.04960 0.10079 -0.46680 -0.17075 50 1PX -0.03846 -0.07467 0.06038 -0.15649 -0.00903 51 1PY 0.04799 0.00617 -0.09029 0.24147 0.09276 52 1PZ -0.03250 -0.03577 0.01858 0.06521 0.03341 53 18 O 1S -0.07654 0.00486 0.03262 -0.46367 -0.18812 54 1PX 0.00413 -0.01111 -0.01136 0.22387 0.10933 55 1PY 0.00241 -0.01339 0.00992 -0.00807 -0.01134 56 1PZ 0.01260 -0.01124 0.02393 -0.05691 -0.02898 57 19 H 1S -0.14885 -0.08235 0.24118 -0.00375 0.06483 11 12 13 14 15 O O O O O Eigenvalues -- -0.63637 -0.61214 -0.60351 -0.58619 -0.54763 1 1 C 1S -0.03605 0.01068 -0.17105 -0.06848 0.00839 2 1PX 0.21689 -0.13290 0.10671 -0.15208 0.15658 3 1PY 0.05257 0.25678 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0.18596 43 1PZ 0.08929 0.11882 -0.03141 0.37485 -0.03874 44 1D 0 -0.00047 0.00588 0.00424 0.01049 -0.00125 45 1D+1 0.00697 0.00233 -0.00041 -0.00453 -0.00193 46 1D-1 -0.01289 -0.01427 0.01516 -0.03003 -0.01073 47 1D+2 0.00108 0.00133 -0.01897 0.02443 0.05887 48 1D-2 -0.00368 0.00880 -0.00338 -0.00577 0.03263 49 17 O 1S -0.02232 0.02103 0.01670 0.08218 0.25908 50 1PX 0.04841 0.04870 -0.10732 0.35978 0.10613 51 1PY 0.00069 -0.11715 0.04654 -0.12888 -0.44975 52 1PZ 0.12386 0.10706 -0.06711 0.28537 -0.21301 53 18 O 1S 0.05706 -0.07666 0.07435 -0.02907 -0.33222 54 1PX -0.03928 0.09251 -0.09424 0.14341 0.45386 55 1PY -0.01047 -0.00730 0.00009 0.10525 0.06786 56 1PZ 0.05963 0.04849 0.02219 0.24993 -0.28005 57 19 H 1S -0.18362 0.15462 -0.20207 -0.06576 -0.01304 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52824 -0.52117 -0.51495 -0.49413 1 1 C 1S 0.01956 -0.02961 0.03576 0.06214 0.00078 2 1PX 0.05688 -0.10400 0.16388 -0.04342 -0.13693 3 1PY 0.02884 -0.10250 0.04065 -0.09810 0.33611 4 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C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 S 0.000000 17 O 0.000000 18 O 0.000000 19 H 0.854874 Mulliken charges: 1 1 C 0.003081 2 C -0.353727 3 C 0.122938 4 C -0.008111 5 C 0.099426 6 C -0.349674 7 H 0.172589 8 H 0.146581 9 H 0.171423 10 C -0.327548 11 C -0.400742 12 H 0.160329 13 H 0.158196 14 H 0.161899 15 H 0.161330 16 S 1.189890 17 O -0.624220 18 O -0.628784 19 H 0.145126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149662 2 C -0.181138 3 C 0.268064 4 C -0.008111 5 C 0.099426 6 C -0.178251 10 C -0.009023 11 C -0.077513 16 S 1.189890 17 O -0.624220 18 O -0.628784 APT charges: 1 1 C 0.309434 2 C -0.744484 3 C 0.339118 4 C -0.023595 5 C 0.219138 6 C -0.612336 7 H 0.217056 8 H 0.163276 9 H 0.185965 10 C -0.397869 11 C -0.519234 12 H 0.166716 13 H 0.215834 14 H 0.170381 15 H 0.218232 16 S 1.275730 17 O -0.566383 18 O -0.762182 19 H 0.145176 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472710 2 C -0.527428 3 C 0.484293 4 C -0.023595 5 C 0.219138 6 C -0.426371 10 C -0.015319 11 C -0.130621 16 S 1.275730 17 O -0.566383 18 O -0.762182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4751 Y= 0.3387 Z= 0.0838 Tot= 2.4996 N-N= 3.477696359653D+02 E-N=-6.237664133496D+02 KE=-3.449021370539D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170719 -0.928114 2 O -1.109375 -1.039679 3 O -1.070041 -0.910450 4 O -1.018454 -1.022800 5 O -0.995009 -1.003379 6 O -0.902413 -0.909152 7 O -0.850886 -0.862417 8 O -0.774941 -0.775810 9 O -0.749839 -0.639479 10 O -0.719575 -0.713579 11 O -0.636374 -0.628323 12 O -0.612140 -0.580049 13 O -0.603507 -0.608382 14 O -0.586189 -0.493929 15 O -0.547626 -0.401937 16 O -0.543873 -0.468403 17 O -0.528239 -0.520705 18 O -0.521169 -0.435026 19 O -0.514950 -0.520535 20 O -0.494128 -0.478173 21 O -0.473579 -0.384906 22 O -0.457205 -0.441337 23 O -0.444297 -0.383848 24 O -0.437603 -0.394221 25 O -0.426615 -0.333357 26 O -0.405906 -0.387156 27 O -0.375556 -0.363620 28 O -0.350524 -0.278971 29 O -0.314147 -0.337370 30 V -0.032878 -0.297154 31 V -0.014999 -0.161557 32 V 0.014974 -0.156507 33 V 0.024346 -0.268624 34 V 0.047549 -0.207584 35 V 0.079100 -0.202462 36 V 0.097063 -0.079985 37 V 0.130760 -0.220411 38 V 0.134630 -0.223520 39 V 0.148226 -0.239216 40 V 0.163223 -0.183409 41 V 0.169304 -0.213331 42 V 0.184600 -0.243106 43 V 0.193190 -0.210280 44 V 0.202705 -0.185511 45 V 0.207479 -0.241322 46 V 0.209025 -0.240914 47 V 0.211115 -0.227805 48 V 0.215951 -0.239433 49 V 0.219381 -0.240664 50 V 0.221899 -0.234881 51 V 0.226214 -0.247098 52 V 0.233664 -0.249053 53 V 0.269959 -0.070502 54 V 0.280088 -0.125988 55 V 0.285778 -0.105907 56 V 0.291383 -0.109253 57 V 0.322450 -0.042694 Total kinetic energy from orbitals=-3.449021370539D+01 Exact polarizability: 120.750 -11.420 119.324 -18.414 3.487 76.853 Approx polarizability: 95.258 -15.586 98.098 -20.899 3.371 65.976 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.8714 -2.4305 -1.8307 -0.9321 0.1382 0.2243 Low frequencies --- 0.3852 57.3880 91.9212 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2442535 41.3734795 34.3858429 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.8714 57.3880 91.9212 Red. masses -- 9.1976 3.7857 7.4139 Frc consts -- 1.1163 0.0073 0.0369 IR Inten -- 35.5646 0.1061 6.8399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 -0.06 -0.01 -0.06 0.15 -0.10 2 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 -0.10 0.11 -0.06 3 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 -0.03 0.05 -0.01 4 6 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 -0.01 0.01 5 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 0.10 0.02 -0.01 6 6 0.20 0.01 0.32 0.04 -0.04 0.03 0.03 0.11 -0.11 7 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 -0.18 0.14 -0.07 8 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 -0.10 0.20 -0.13 9 1 0.11 0.04 0.14 0.07 -0.05 0.09 0.06 0.15 -0.15 10 6 0.00 0.02 -0.02 0.16 -0.07 0.27 0.06 -0.09 0.06 11 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 0.25 -0.04 0.13 12 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 0.11 -0.13 0.07 13 1 0.04 0.02 0.03 0.21 -0.08 0.34 0.01 -0.12 0.08 14 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 0.33 -0.12 0.24 15 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 0.32 -0.02 0.13 16 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 -0.11 0.01 0.00 17 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 0.16 -0.13 18 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 -0.09 -0.41 0.20 19 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 -0.07 0.03 0.00 4 5 6 A A A Frequencies -- 145.8430 175.9229 223.1603 Red. masses -- 6.3119 10.7346 5.6747 Frc consts -- 0.0791 0.1957 0.1665 IR Inten -- 4.2287 6.3396 16.4512 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 2 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 3 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 4 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 5 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 6 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 7 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 8 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 9 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.07 0.35 10 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 11 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 12 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 13 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 14 1 0.23 0.01 0.30 -0.08 0.08 0.05 -0.06 0.05 -0.19 15 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 16 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 17 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 18 8 -0.09 0.22 0.04 0.34 0.12 0.55 0.06 -0.06 -0.05 19 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 7 8 9 A A A Frequencies -- 261.8512 307.3590 329.3117 Red. masses -- 4.4660 12.7259 2.6938 Frc consts -- 0.1804 0.7083 0.1721 IR Inten -- 0.1884 57.4367 7.4471 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 0.02 -0.01 0.05 2 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 -0.01 0.04 3 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 -0.04 -0.04 -0.01 4 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 5 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 -0.07 -0.04 0.01 6 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 -0.04 0.00 0.02 7 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 0.04 -0.01 0.08 8 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 0.07 -0.02 0.10 9 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 -0.05 0.00 0.01 10 6 -0.04 -0.10 0.08 0.04 0.16 0.05 -0.01 0.24 0.05 11 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 0.14 -0.17 -0.10 12 1 0.02 -0.15 0.10 -0.06 0.27 0.15 -0.18 0.42 0.17 13 1 -0.05 -0.15 0.18 0.20 0.23 0.03 0.22 0.36 -0.03 14 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 0.15 -0.43 -0.15 15 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 0.37 -0.05 -0.18 16 16 0.01 0.08 -0.14 0.18 0.30 -0.02 -0.03 -0.01 -0.04 17 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 0.06 0.03 -0.01 18 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 0.03 0.02 19 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 -0.06 -0.03 -0.01 10 11 12 A A A Frequencies -- 340.3457 402.0773 429.1646 Red. masses -- 11.7750 2.5729 3.0359 Frc consts -- 0.8036 0.2451 0.3295 IR Inten -- 82.1269 0.1828 7.9088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 2 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.02 0.03 3 6 -0.01 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 4 6 0.16 0.01 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 5 6 0.15 -0.03 0.21 -0.04 0.12 0.08 0.11 -0.04 0.19 6 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 7 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 8 1 -0.16 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 9 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 10 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 -0.01 0.02 -0.05 11 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 12 1 0.12 -0.12 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 13 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 14 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 15 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.09 -0.50 16 16 -0.19 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 17 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 18 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 19 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 13 14 15 A A A Frequencies -- 454.9137 492.4571 550.2034 Red. masses -- 2.7994 3.6313 3.5573 Frc consts -- 0.3413 0.5189 0.6345 IR Inten -- 7.2943 3.6521 2.4971 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 2 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 3 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 4 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 5 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 6 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 7 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 8 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 9 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 10 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 11 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 12 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 13 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 14 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 15 1 0.07 0.15 -0.19 -0.16 0.05 0.11 -0.26 -0.01 -0.26 16 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 17 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 18 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 19 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 16 17 18 A A A Frequencies -- 599.2525 604.6150 721.6008 Red. masses -- 1.1493 1.4051 3.4758 Frc consts -- 0.2432 0.3026 1.0663 IR Inten -- 6.5296 3.9924 4.1382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 0.03 0.00 0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 3 6 -0.04 0.02 -0.03 0.00 0.03 0.06 -0.05 0.05 -0.01 4 6 0.01 -0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 5 6 -0.02 0.00 -0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 6 6 0.04 0.00 0.06 0.02 -0.06 0.00 0.03 0.05 0.06 7 1 0.11 -0.02 0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 8 1 -0.09 -0.02 -0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 9 1 0.12 0.00 0.14 0.09 -0.06 0.08 0.23 0.03 0.33 10 6 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 11 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 12 1 -0.16 0.08 -0.30 0.32 -0.12 0.54 0.07 -0.03 0.03 13 1 0.18 -0.06 0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 14 1 0.31 -0.08 0.51 0.22 -0.04 0.30 -0.04 -0.01 -0.02 15 1 -0.30 0.08 -0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 -0.08 0.03 -0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 19 20 21 A A A Frequencies -- 783.7331 824.2805 840.9542 Red. masses -- 1.3374 5.2228 3.0398 Frc consts -- 0.4840 2.0908 1.2666 IR Inten -- 115.6616 0.1239 1.2046 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 2 6 0.06 -0.02 0.03 0.11 0.27 -0.13 0.05 0.02 0.01 3 6 -0.02 0.01 0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 4 6 -0.01 -0.01 -0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 5 6 -0.01 0.01 -0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 6 6 0.00 -0.02 0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 7 1 -0.41 0.04 -0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 8 1 -0.32 -0.04 -0.28 -0.27 -0.14 0.14 -0.08 0.14 -0.16 9 1 -0.31 -0.01 -0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 10 6 0.00 0.00 -0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 11 6 0.00 0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 12 1 0.02 0.00 0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 13 1 0.01 0.01 -0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 14 1 0.04 -0.01 0.05 0.11 0.30 0.06 -0.06 0.08 0.05 15 1 0.01 0.02 -0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 16 16 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 8 -0.03 0.07 0.06 0.00 0.01 0.02 0.01 -0.01 0.00 18 8 0.05 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 19 1 -0.40 0.14 -0.34 0.16 -0.19 0.04 0.21 0.22 0.02 22 23 24 A A A Frequencies -- 863.4677 920.2681 945.9363 Red. masses -- 2.6201 1.4085 1.5571 Frc consts -- 1.1510 0.7028 0.8209 IR Inten -- 4.6615 4.4254 7.6771 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 0.02 -0.02 -0.03 2 6 0.09 0.02 0.08 0.08 0.03 0.04 0.02 -0.02 -0.01 3 6 0.01 -0.04 -0.01 0.03 0.00 0.02 -0.01 0.14 0.02 4 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.01 5 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.00 0.00 -0.01 6 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 -0.03 0.04 0.03 7 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 0.05 -0.09 -0.17 8 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 0.03 -0.10 -0.02 9 1 0.05 -0.01 0.17 0.47 -0.01 0.55 -0.16 0.01 -0.05 10 6 0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.04 -0.13 -0.01 11 6 0.00 0.03 0.01 0.01 0.02 0.01 0.02 -0.01 -0.02 12 1 -0.02 0.02 0.05 -0.09 0.06 0.08 -0.44 0.33 0.29 13 1 0.07 0.02 -0.05 0.09 0.03 -0.01 0.48 0.20 -0.21 14 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 0.02 0.15 0.02 15 1 0.05 0.06 -0.04 0.03 0.05 -0.05 -0.10 -0.08 0.06 16 16 -0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 17 8 0.11 -0.18 -0.10 -0.02 0.04 0.01 -0.01 0.01 0.00 18 8 -0.14 0.03 0.04 0.03 0.00 -0.01 0.01 0.00 0.00 19 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 0.28 0.07 0.20 25 26 27 A A A Frequencies -- 950.0895 981.7980 988.0855 Red. masses -- 1.5577 1.6255 1.5646 Frc consts -- 0.8284 0.9232 0.9000 IR Inten -- 3.4836 13.4542 44.1120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 -0.09 0.01 -0.07 0.08 0.01 0.08 2 6 0.01 -0.03 0.02 0.00 0.00 -0.01 -0.09 0.01 -0.07 3 6 0.01 -0.02 0.02 0.08 0.02 0.05 0.09 0.00 0.06 4 6 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.02 5 6 0.04 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 6 6 -0.09 0.07 0.07 0.09 -0.01 0.04 -0.05 0.00 -0.04 7 1 -0.05 -0.03 -0.03 0.09 -0.03 0.00 0.36 -0.04 0.25 8 1 0.16 -0.15 0.19 0.39 0.10 0.36 -0.35 -0.03 -0.31 9 1 -0.19 0.03 0.00 -0.20 0.04 -0.41 0.21 -0.01 0.29 10 6 0.02 0.04 0.00 -0.03 -0.03 0.00 -0.02 -0.03 0.00 11 6 0.12 -0.04 -0.08 -0.04 0.01 0.01 0.02 -0.01 0.00 12 1 0.14 -0.10 -0.06 -0.08 0.06 0.15 -0.09 0.07 0.14 13 1 -0.12 -0.06 0.07 0.08 0.03 -0.01 0.12 0.04 -0.01 14 1 0.07 0.65 0.07 0.03 -0.20 0.06 -0.03 0.09 -0.05 15 1 -0.42 -0.31 0.19 0.12 0.06 -0.01 -0.10 -0.03 -0.04 16 16 0.00 0.01 0.00 0.01 0.03 0.00 0.01 0.00 0.00 17 8 0.01 -0.02 -0.01 0.05 -0.07 -0.01 0.02 -0.03 0.00 18 8 -0.02 0.00 0.01 -0.07 0.01 0.02 -0.03 0.01 0.01 19 1 -0.14 0.03 -0.12 -0.35 0.21 -0.41 -0.37 0.20 -0.41 28 29 30 A A A Frequencies -- 1026.0100 1039.1639 1137.3347 Red. masses -- 1.3821 1.3604 1.5412 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1635 115.9024 13.2721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.04 -0.10 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 3 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 4 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 -0.02 0.00 5 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 -0.03 0.03 0.02 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.08 0.00 7 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.07 0.22 0.16 8 1 0.03 0.01 0.03 0.01 0.00 0.01 0.10 -0.14 -0.06 9 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 -0.42 -0.39 0.29 10 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 0.01 0.00 11 6 0.08 -0.02 0.14 0.02 -0.01 0.04 0.01 -0.02 -0.01 12 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 0.01 13 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 -0.04 -0.02 0.02 14 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 0.01 0.02 0.01 15 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 -0.07 -0.06 0.03 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 0.00 0.01 -0.06 0.01 -0.03 -0.48 -0.25 0.33 31 32 33 A A A Frequencies -- 1146.7116 1160.4954 1182.5697 Red. masses -- 1.4853 11.1606 1.0783 Frc consts -- 1.1507 8.8557 0.8885 IR Inten -- 41.0330 200.8654 2.6787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 3 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 4 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 5 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 6 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 7 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 8 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 9 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 10 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 11 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 13 1 0.20 0.07 -0.09 0.11 0.04 -0.04 -0.01 -0.01 0.01 14 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 15 1 -0.16 -0.13 0.07 -0.06 -0.06 0.05 -0.05 -0.03 0.02 16 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 17 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 18 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 19 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 34 35 36 A A A Frequencies -- 1244.5238 1305.5610 1328.9104 Red. masses -- 1.3881 1.3337 1.2448 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3012 15.3300 17.5587 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 -0.02 0.01 0.03 2 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 -0.04 0.01 3 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 0.01 -0.02 -0.03 4 6 0.03 0.12 0.02 0.01 -0.06 -0.01 0.04 0.07 -0.01 5 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 0.07 -0.01 -0.04 6 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 -0.02 0.04 0.00 7 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 -0.03 -0.01 0.03 8 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 -0.03 0.01 0.03 9 1 0.47 0.33 -0.39 0.11 0.12 -0.10 -0.12 -0.05 0.10 10 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.02 11 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.03 0.00 12 1 -0.07 0.06 0.05 -0.18 0.19 0.13 -0.33 0.35 0.25 13 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 -0.36 -0.22 0.14 14 1 0.00 0.10 0.02 0.00 0.34 0.06 0.02 -0.50 -0.10 15 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 -0.32 -0.18 0.17 16 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.01 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 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 -0.10 -0.11 0.07 37 38 39 A A A Frequencies -- 1344.2661 1371.2814 1435.2802 Red. masses -- 1.3860 2.4114 4.2119 Frc consts -- 1.4756 2.6716 5.1122 IR Inten -- 5.1389 31.9663 6.5140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 2 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 3 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 4 6 0.04 0.06 -0.01 0.02 0.22 0.04 0.03 0.13 0.01 5 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 6 6 0.06 0.00 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 7 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 8 1 0.02 -0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 9 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 10 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 11 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 12 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 13 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 14 1 -0.03 0.45 0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 15 1 0.32 0.15 -0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 40 41 42 A A A Frequencies -- 1499.9400 1604.8491 1763.8567 Red. masses -- 10.2184 8.7244 9.9428 Frc consts -- 13.5451 13.2390 18.2257 IR Inten -- 258.7198 48.8266 7.7091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 3 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.27 -0.10 -0.16 5 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 6 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 7 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 8 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 9 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 10 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 11 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 12 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.07 -0.10 0.02 13 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.08 0.09 0.05 14 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 15 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 16 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 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 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 43 44 45 A A A Frequencies -- 1768.1929 2723.4120 2729.5705 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0616 4.7830 4.8046 IR Inten -- 7.0384 37.1112 41.5893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.54 -0.04 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 7 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 8 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 0.05 9 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 0.06 -0.14 -0.05 10 6 -0.44 0.05 0.23 -0.02 -0.08 -0.01 0.00 0.01 0.00 11 6 0.12 0.21 -0.04 0.01 0.00 0.00 0.06 -0.04 -0.05 12 1 -0.16 -0.21 0.04 0.48 0.51 -0.13 -0.05 -0.05 0.01 13 1 -0.07 0.24 0.09 -0.26 0.56 0.26 0.03 -0.06 -0.03 14 1 0.11 0.01 -0.07 -0.06 -0.01 0.04 -0.61 -0.12 0.35 15 1 -0.08 0.10 0.07 -0.02 0.06 0.02 -0.19 0.60 0.23 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 2736.1279 2739.2841 2750.1067 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5004 34.8936 135.1301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 2 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 7 1 -0.06 -0.14 0.06 0.04 0.08 -0.04 0.07 0.18 -0.07 8 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.34 9 1 -0.06 0.12 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 12 1 0.09 0.10 -0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 13 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 15 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 49 50 51 A A A Frequencies -- 2769.2486 2780.2940 2790.1325 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5328 217.4988 151.8379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 -0.02 -0.06 0.02 8 1 0.13 0.00 -0.15 -0.01 0.00 0.01 -0.03 0.00 0.03 9 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 10 6 -0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 11 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 12 1 0.06 0.08 -0.02 0.39 0.46 -0.10 0.17 0.20 -0.04 13 1 0.03 -0.09 -0.04 0.22 -0.58 -0.24 0.10 -0.25 -0.11 14 1 0.03 0.00 -0.02 -0.23 -0.03 0.14 0.53 0.06 -0.32 15 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 -0.22 0.58 0.25 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.683031915.192092100.83098 X 0.99861 0.02360 -0.04720 Y -0.02259 0.99950 0.02197 Z 0.04769 -0.02088 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04123 Rotational constants (GHZ): 1.55893 0.94233 0.85906 1 imaginary frequencies ignored. Zero-point vibrational energy 344902.1 (Joules/Mol) 82.43357 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.25 209.84 253.11 321.08 (Kelvin) 376.75 442.22 473.81 489.68 578.50 617.47 654.52 708.54 791.62 862.19 869.91 1038.22 1127.62 1185.95 1209.94 1242.34 1324.06 1360.99 1366.97 1412.59 1421.63 1476.20 1495.12 1636.37 1649.86 1669.69 1701.45 1790.59 1878.41 1912.00 1934.10 1972.97 2065.05 2158.08 2309.02 2537.79 2544.03 3918.38 3927.24 3936.67 3941.21 3956.79 3984.33 4000.22 4014.37 Zero-point correction= 0.131366 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095632 Sum of electronic and zero-point Energies= 0.137807 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.737 98.713 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.922 Vibrational 87.071 32.775 27.525 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.371 Vibration 5 0.649 1.806 1.933 Vibration 6 0.669 1.743 1.649 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.263 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.791 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.102851D-43 -43.987791 -101.285631 Total V=0 0.273128D+17 16.436366 37.846130 Vib (Bot) 0.155508D-57 -57.808248 -133.108410 Vib (Bot) 1 0.359943D+01 0.556234 1.280777 Vib (Bot) 2 0.223600D+01 0.349471 0.804688 Vib (Bot) 3 0.139197D+01 0.143630 0.330720 Vib (Bot) 4 0.114329D+01 0.058155 0.133907 Vib (Bot) 5 0.885194D+00 -0.052962 -0.121948 Vib (Bot) 6 0.741087D+00 -0.130131 -0.299638 Vib (Bot) 7 0.616158D+00 -0.210308 -0.484251 Vib (Bot) 8 0.567624D+00 -0.245939 -0.566295 Vib (Bot) 9 0.545459D+00 -0.263238 -0.606128 Vib (Bot) 10 0.442614D+00 -0.353975 -0.815058 Vib (Bot) 11 0.406260D+00 -0.391196 -0.900763 Vib (Bot) 12 0.375459D+00 -0.425437 -0.979605 Vib (Bot) 13 0.335969D+00 -0.473701 -1.090738 Vib (Bot) 14 0.285171D+00 -0.544895 -1.254667 Vib (Bot) 15 0.249368D+00 -0.603159 -1.388824 Vib (Bot) 16 0.245794D+00 -0.609429 -1.403263 Vib (V=0) 0.412960D+03 2.615908 6.023352 Vib (V=0) 1 0.413400D+01 0.616370 1.419244 Vib (V=0) 2 0.279122D+01 0.445794 1.026478 Vib (V=0) 3 0.197905D+01 0.296456 0.682615 Vib (V=0) 4 0.174784D+01 0.242502 0.558381 Vib (V=0) 5 0.151665D+01 0.180884 0.416501 Vib (V=0) 6 0.139399D+01 0.144258 0.332167 Vib (V=0) 7 0.129351D+01 0.111768 0.257356 Vib (V=0) 8 0.125644D+01 0.099141 0.228280 Vib (V=0) 9 0.123995D+01 0.093404 0.215071 Vib (V=0) 10 0.116776D+01 0.067355 0.155090 Vib (V=0) 11 0.114424D+01 0.058518 0.134742 Vib (V=0) 12 0.112528D+01 0.051259 0.118028 Vib (V=0) 13 0.110239D+01 0.042336 0.097481 Vib (V=0) 14 0.107561D+01 0.031653 0.072884 Vib (V=0) 15 0.105873D+01 0.024787 0.057075 Vib (V=0) 16 0.105715D+01 0.024136 0.055575 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772579D+06 5.887943 13.557490 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001094 -0.000057121 0.000030205 2 6 0.000004081 0.000013731 0.000020233 3 6 -0.000024932 0.000008943 -0.000034634 4 6 0.000001736 -0.000007532 0.000005312 5 6 0.000021338 0.000008839 -0.000005904 6 6 -0.000024167 0.000037464 -0.000018412 7 1 0.000002260 -0.000000956 0.000001182 8 1 0.000002356 0.000000242 0.000002530 9 1 0.000007614 0.000010712 0.000017628 10 6 0.000001778 -0.000000109 0.000004961 11 6 0.000000223 -0.000004661 0.000002415 12 1 -0.000000123 -0.000000023 -0.000000007 13 1 0.000000001 -0.000000068 -0.000000090 14 1 0.000000058 -0.000000098 -0.000000572 15 1 0.000000030 0.000000358 0.000000371 16 16 -0.000013493 0.000010705 -0.000052877 17 8 0.000029832 -0.000022378 0.000012787 18 8 -0.000004583 -0.000001213 0.000016215 19 1 -0.000005100 0.000003165 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057121 RMS 0.000016332 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089629 RMS 0.000017242 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06422 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04200 0.04422 0.04656 Eigenvalues --- 0.06076 0.07783 0.07989 0.08516 0.08589 Eigenvalues --- 0.09259 0.10118 0.10408 0.10655 0.10774 Eigenvalues --- 0.10869 0.14122 0.14727 0.14871 0.16123 Eigenvalues --- 0.18477 0.22933 0.25904 0.26380 0.26833 Eigenvalues --- 0.26938 0.27187 0.27654 0.27936 0.28115 Eigenvalues --- 0.28724 0.36842 0.37733 0.39070 0.45012 Eigenvalues --- 0.49936 0.53984 0.61827 0.75673 0.76881 Eigenvalues --- 0.83900 Eigenvectors required to have negative eigenvalues: R7 R18 D5 D32 D7 1 0.77750 -0.21985 0.18896 -0.18250 0.16066 R1 R2 D9 R4 D15 1 0.15875 -0.15192 -0.14972 -0.14624 0.14248 Angle between quadratic step and forces= 77.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048187 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66837 -0.00001 0.00000 0.00005 0.00005 2.66843 R2 2.62302 0.00005 0.00000 -0.00002 -0.00002 2.62300 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.62398 0.00002 0.00000 -0.00005 -0.00005 2.62393 R5 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R6 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R7 3.67302 0.00000 0.00000 0.00003 0.00003 3.67305 R8 2.06273 0.00000 0.00000 -0.00002 -0.00002 2.06271 R9 2.81183 0.00001 0.00000 0.00001 0.00001 2.81185 R10 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R11 2.79269 0.00003 0.00000 0.00001 0.00001 2.79270 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.06303 0.00001 0.00000 0.00000 0.00000 2.06304 R14 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78082 0.00001 0.00000 -0.00009 -0.00009 2.78073 R19 2.70174 0.00001 0.00000 -0.00003 -0.00003 2.70171 A1 2.09098 0.00000 0.00000 0.00003 0.00003 2.09101 A2 2.08284 0.00000 0.00000 -0.00003 -0.00003 2.08281 A3 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A4 2.06049 0.00002 0.00000 0.00003 0.00003 2.06052 A5 2.09728 -0.00001 0.00000 -0.00003 -0.00003 2.09725 A6 2.11448 -0.00001 0.00000 0.00000 0.00000 2.11449 A7 2.08783 -0.00002 0.00000 -0.00013 -0.00013 2.08770 A8 1.70004 0.00005 0.00000 0.00021 0.00021 1.70025 A9 2.11551 0.00000 0.00000 0.00006 0.00006 2.11557 A10 1.58658 0.00001 0.00000 0.00015 0.00015 1.58672 A11 2.04564 0.00001 0.00000 0.00005 0.00005 2.04569 A12 1.66719 -0.00004 0.00000 -0.00029 -0.00029 1.66690 A13 2.01236 0.00001 0.00000 0.00002 0.00002 2.01237 A14 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A15 2.16492 -0.00001 0.00000 -0.00001 -0.00001 2.16491 A16 2.01071 0.00001 0.00000 0.00001 0.00001 2.01072 A17 2.15257 0.00000 0.00000 -0.00003 -0.00003 2.15254 A18 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A19 2.09838 -0.00002 0.00000 0.00000 0.00000 2.09838 A20 2.09266 0.00001 0.00000 0.00003 0.00003 2.09269 A21 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24478 0.00000 0.00000 0.00008 0.00008 2.24486 A29 2.08067 0.00009 0.00000 0.00010 0.00010 2.08077 D1 -0.00411 0.00000 0.00000 0.00005 0.00005 -0.00406 D2 -2.98924 -0.00001 0.00000 0.00005 0.00005 -2.98920 D3 3.00287 0.00001 0.00000 0.00008 0.00008 3.00296 D4 0.01774 0.00000 0.00000 0.00008 0.00008 0.01782 D5 -0.46938 0.00000 0.00000 0.00015 0.00015 -0.46924 D6 3.04720 0.00001 0.00000 0.00007 0.00007 3.04726 D7 2.80827 -0.00001 0.00000 0.00012 0.00012 2.80839 D8 0.04167 0.00001 0.00000 0.00004 0.00004 0.04170 D9 0.51177 0.00001 0.00000 0.00013 0.00013 0.51189 D10 -1.15137 -0.00003 0.00000 -0.00014 -0.00014 -1.15151 D11 -2.91558 -0.00001 0.00000 0.00005 0.00005 -2.91553 D12 -2.78790 0.00002 0.00000 0.00012 0.00012 -2.78777 D13 1.83215 -0.00002 0.00000 -0.00014 -0.00014 1.83201 D14 0.06794 0.00000 0.00000 0.00005 0.00005 0.06798 D15 -0.53418 -0.00001 0.00000 -0.00051 -0.00051 -0.53469 D16 2.59040 -0.00002 0.00000 -0.00074 -0.00074 2.58967 D17 1.19453 0.00005 0.00000 -0.00020 -0.00020 1.19432 D18 -1.96408 0.00004 0.00000 -0.00043 -0.00043 -1.96450 D19 2.88193 0.00001 0.00000 -0.00044 -0.00044 2.88149 D20 -0.27667 0.00000 0.00000 -0.00067 -0.00067 -0.27734 D21 0.89826 0.00000 0.00000 -0.00013 -0.00013 0.89814 D22 -1.19680 0.00002 0.00000 -0.00003 -0.00003 -1.19683 D23 3.03657 0.00001 0.00000 -0.00008 -0.00008 3.03648 D24 0.07240 0.00001 0.00000 0.00069 0.00069 0.07309 D25 -3.07417 0.00000 0.00000 0.00061 0.00061 -3.07357 D26 -3.05153 0.00002 0.00000 0.00092 0.00092 -3.05061 D27 0.08508 0.00001 0.00000 0.00084 0.00084 0.08592 D28 -3.11157 0.00000 0.00000 0.00018 0.00018 -3.11138 D29 0.02691 0.00000 0.00000 0.00018 0.00018 0.02709 D30 0.01147 0.00000 0.00000 -0.00006 -0.00006 0.01140 D31 -3.13324 0.00000 0.00000 -0.00007 -0.00007 -3.13331 D32 0.41328 0.00000 0.00000 -0.00053 -0.00053 0.41275 D33 -3.09095 -0.00001 0.00000 -0.00045 -0.00045 -3.09140 D34 -2.72343 0.00001 0.00000 -0.00045 -0.00045 -2.72388 D35 0.05552 -0.00001 0.00000 -0.00037 -0.00037 0.05515 D36 -0.00060 0.00001 0.00000 0.00009 0.00009 -0.00051 D37 -3.12888 0.00001 0.00000 0.00006 0.00006 -3.12882 D38 3.13571 0.00000 0.00000 0.00000 0.00000 3.13571 D39 0.00742 0.00000 0.00000 -0.00002 -0.00002 0.00740 D40 -1.85655 0.00003 0.00000 0.00068 0.00068 -1.85587 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001755 0.001800 YES RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-4.189441D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.412 -DE/DX = 0.0 ! ! R2 R(1,6) 1.388 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3886 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4885 -DE/DX = 0.0 ! ! R7 R(3,17) 1.9437 -DE/DX = 0.0 ! ! R8 R(3,19) 1.0915 -DE/DX = 0.0 ! ! R9 R(4,5) 1.488 -DE/DX = 0.0 ! ! R10 R(4,10) 1.3399 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4778 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0917 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0812 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4715 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8044 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.3377 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4023 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0576 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.1655 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.1509 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6241 -DE/DX = 0.0 ! ! A8 A(2,3,17) 97.4049 -DE/DX = 0.0 ! ! A9 A(2,3,19) 121.2096 -DE/DX = 0.0 ! ! A10 A(4,3,17) 90.9042 -DE/DX = 0.0 ! ! A11 A(4,3,19) 117.2064 -DE/DX = 0.0 ! ! A12 A(17,3,19) 95.5229 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2996 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.6519 -DE/DX = 0.0 ! ! A15 A(5,4,10) 124.0407 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.2051 -DE/DX = 0.0 ! ! A17 A(4,5,11) 123.3331 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.4611 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.2283 -DE/DX = 0.0 ! ! A20 A(1,6,9) 119.9006 -DE/DX = 0.0 ! ! A21 A(5,6,9) 116.4875 -DE/DX = 0.0 ! ! A22 A(4,10,12) 123.517 -DE/DX = 0.0 ! ! A23 A(4,10,13) 123.4457 -DE/DX = 0.0 ! ! A24 A(12,10,13) 113.0371 -DE/DX = 0.0 ! ! A25 A(5,11,14) 123.6749 -DE/DX = 0.0 ! ! A26 A(5,11,15) 123.41 -DE/DX = 0.0 ! ! A27 A(14,11,15) 112.9113 -DE/DX = 0.0 ! ! A28 A(17,16,18) 128.6166 -DE/DX = 0.0 ! ! A29 A(3,17,16) 119.2138 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.2354 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -171.271 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 172.052 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 1.0164 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -26.8936 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 174.5915 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 160.9023 -DE/DX = 0.0 ! ! D8 D(8,1,6,9) 2.3874 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 29.3222 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -65.9685 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) -167.0506 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -159.7349 -DE/DX = 0.0 ! ! D13 D(7,2,3,17) 104.9745 -DE/DX = 0.0 ! ! D14 D(7,2,3,19) 3.8924 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -30.6062 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 148.4192 -DE/DX = 0.0 ! ! D17 D(17,3,4,5) 68.4413 -DE/DX = 0.0 ! ! D18 D(17,3,4,10) -112.5333 -DE/DX = 0.0 ! ! D19 D(19,3,4,5) 165.1224 -DE/DX = 0.0 ! ! D20 D(19,3,4,10) -15.8522 -DE/DX = 0.0 ! ! D21 D(2,3,17,16) 51.4666 -DE/DX = 0.0 ! ! D22 D(4,3,17,16) -68.5716 -DE/DX = 0.0 ! ! D23 D(19,3,17,16) 173.9824 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 4.1484 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) -176.1371 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -174.8398 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 4.8747 -DE/DX = 0.0 ! ! D28 D(3,4,10,12) -178.2796 -DE/DX = 0.0 ! ! D29 D(3,4,10,13) 1.542 -DE/DX = 0.0 ! ! D30 D(5,4,10,12) 0.6571 -DE/DX = 0.0 ! ! D31 D(5,4,10,13) -179.5214 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 23.6793 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -177.0985 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -156.0411 -DE/DX = 0.0 ! ! D35 D(11,5,6,9) 3.1812 -DE/DX = 0.0 ! ! D36 D(4,5,11,14) -0.0344 -DE/DX = 0.0 ! ! D37 D(4,5,11,15) -179.2718 -DE/DX = 0.0 ! ! D38 D(6,5,11,14) 179.6627 -DE/DX = 0.0 ! ! D39 D(6,5,11,15) 0.4254 -DE/DX = 0.0 ! ! D40 D(18,16,17,3) -106.3726 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|WM1415|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.5476067661,-0.3997635374,1.7378296512|C,- 0.1009963488,-1.6137657271,1.1716109407|C,0.6828094641,-1.5512873899,0 .027136754|C,1.5550259652,-0.3673403335,-0.203594285|C,1.0505409737,0. 9137415239,0.3606229606|C,-0.1943682729,0.8069179905,1.1497772436|H,-0 .4855703214,-2.5604410255,1.5377899116|H,-1.2693266196,-0.4249985797,2 .5569007732|H,-0.6099221151,1.7410867055,1.5324998645|C,2.7161446897,- 0.4919315511,-0.8605113487|C,1.6682142703,2.0911934645,0.1833411935|H, 3.3972008643,0.3304126947,-1.0303738501|H,3.0698964642,-1.4262045943,- 1.27305583|H,2.5805819326,2.2093831934,-0.3810228615|H,1.3095817492,3. 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00000531,-0.00002134,-0.00000884,0.00000590,0.00002417,-0.00003746,0.0 0001841,-0.00000226,0.00000096,-0.00000118,-0.00000236,-0.00000024,-0. 00000253,-0.00000761,-0.00001071,-0.00001763,-0.00000178,0.00000011,-0 .00000496,-0.00000022,0.00000466,-0.00000242,0.00000012,0.00000002,0., 0.,0.00000007,0.00000009,-0.00000006,0.00000010,0.00000057,-0.00000003 ,-0.00000036,-0.00000037,0.00001349,-0.00001071,0.00005288,-0.00002983 ,0.00002238,-0.00001279,0.00000458,0.00000121,-0.00001621,0.00000510,- 0.00000316,0.00000134|||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:57:30 2017.