Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7368. 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 16-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\endo\ts_endo_final_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 -0.1702 -1.27979 1.60255 C -0.22224 0.10042 1.47326 C 0.82462 0.80247 0.69876 C 1.46752 -0.00261 -0.37345 C 0.95077 -1.39006 -0.51898 C 0.44098 -2.0535 0.59457 H 0.69726 2.65473 1.75199 H -0.70089 -1.78014 2.41313 H -0.77267 0.70278 2.19662 C 1.16649 2.06986 0.97467 C 2.45309 0.44676 -1.16229 H 1.24252 -1.93997 -1.41581 H 0.37646 -3.13577 0.61805 H 2.90838 -0.14468 -1.94373 O -1.83397 1.5147 -0.6155 O -0.74747 -0.81271 -1.19805 S -1.57211 0.12618 -0.42104 H 2.87333 1.44019 -1.08309 H 1.93004 2.6142 0.43968 Add virtual bond connecting atoms O16 and C5 Dist= 3.62D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 estimate D2E/DX2 ! ! R2 R(1,6) 1.41 estimate D2E/DX2 ! ! R3 R(1,8) 1.0904 estimate D2E/DX2 ! ! R4 R(2,3) 1.4794 estimate D2E/DX2 ! ! R5 R(2,9) 1.0904 estimate D2E/DX2 ! ! R6 R(3,4) 1.487 estimate D2E/DX2 ! ! R7 R(3,10) 1.3414 estimate D2E/DX2 ! ! R8 R(4,5) 1.4877 estimate D2E/DX2 ! ! R9 R(4,11) 1.34 estimate D2E/DX2 ! ! R10 R(5,6) 1.3928 estimate D2E/DX2 ! ! R11 R(5,12) 1.0917 estimate D2E/DX2 ! ! R12 R(5,16) 1.9179 estimate D2E/DX2 ! ! R13 R(6,13) 1.0844 estimate D2E/DX2 ! ! R14 R(7,10) 1.08 estimate D2E/DX2 ! ! R15 R(10,19) 1.0796 estimate D2E/DX2 ! ! R16 R(11,14) 1.0806 estimate D2E/DX2 ! ! R17 R(11,18) 1.0816 estimate D2E/DX2 ! ! R18 R(15,17) 1.4263 estimate D2E/DX2 ! ! R19 R(16,17) 1.4715 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.7079 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.5015 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.378 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6295 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.4449 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.2535 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.2463 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.4017 estimate D2E/DX2 ! ! A9 A(4,3,10) 123.3453 estimate D2E/DX2 ! ! A10 A(3,4,5) 115.1693 estimate D2E/DX2 ! ! A11 A(3,4,11) 124.1195 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7073 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.5482 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.2136 estimate D2E/DX2 ! ! A15 A(4,5,16) 93.5234 estimate D2E/DX2 ! ! A16 A(6,5,12) 120.9733 estimate D2E/DX2 ! ! A17 A(6,5,16) 95.876 estimate D2E/DX2 ! ! A18 A(12,5,16) 95.5893 estimate D2E/DX2 ! ! A19 A(1,6,5) 117.9556 estimate D2E/DX2 ! ! A20 A(1,6,13) 120.421 estimate D2E/DX2 ! ! A21 A(5,6,13) 120.9612 estimate D2E/DX2 ! ! A22 A(3,10,7) 123.2967 estimate D2E/DX2 ! ! A23 A(3,10,19) 123.6916 estimate D2E/DX2 ! ! A24 A(7,10,19) 113.0094 estimate D2E/DX2 ! ! A25 A(4,11,14) 123.5076 estimate D2E/DX2 ! ! A26 A(4,11,18) 123.4151 estimate D2E/DX2 ! ! A27 A(14,11,18) 113.0772 estimate D2E/DX2 ! ! A28 A(5,16,17) 120.0875 estimate D2E/DX2 ! ! A29 A(15,17,16) 130.6955 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -28.1669 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 174.2305 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 159.2504 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 1.6478 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.2895 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -172.0527 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 171.3769 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.6137 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 27.3135 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -151.7794 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -174.1725 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 6.7346 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.7065 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.5751 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.7797 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.4982 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -1.1433 estimate D2E/DX2 ! ! D18 D(2,3,10,19) 179.4492 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 179.8388 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 0.4313 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -29.309 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 167.609 estimate D2E/DX2 ! ! D23 D(3,4,5,16) 69.4808 estimate D2E/DX2 ! ! D24 D(11,4,5,6) 149.9992 estimate D2E/DX2 ! ! D25 D(11,4,5,12) -13.0828 estimate D2E/DX2 ! ! D26 D(11,4,5,16) -111.211 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -179.5282 estimate D2E/DX2 ! ! D28 D(3,4,11,18) 0.3507 estimate D2E/DX2 ! ! D29 D(5,4,11,14) 1.2281 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -178.8931 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 30.4705 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -158.8185 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -167.097 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 3.6139 estimate D2E/DX2 ! ! D35 D(16,5,6,1) -66.962 estimate D2E/DX2 ! ! D36 D(16,5,6,13) 103.7489 estimate D2E/DX2 ! ! D37 D(4,5,16,17) -56.0057 estimate D2E/DX2 ! ! D38 D(6,5,16,17) 64.1954 estimate D2E/DX2 ! ! D39 D(12,5,16,17) -173.8059 estimate D2E/DX2 ! ! D40 D(5,16,17,15) 105.653 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170199 -1.279787 1.602550 2 6 0 -0.222244 0.100424 1.473256 3 6 0 0.824618 0.802467 0.698756 4 6 0 1.467519 -0.002609 -0.373447 5 6 0 0.950767 -1.390056 -0.518976 6 6 0 0.440982 -2.053504 0.594566 7 1 0 0.697260 2.654729 1.751988 8 1 0 -0.700892 -1.780137 2.413128 9 1 0 -0.772670 0.702779 2.196624 10 6 0 1.166489 2.069860 0.974669 11 6 0 2.453092 0.446763 -1.162289 12 1 0 1.242517 -1.939970 -1.415811 13 1 0 0.376455 -3.135768 0.618045 14 1 0 2.908382 -0.144683 -1.943728 15 8 0 -1.833974 1.514701 -0.615501 16 8 0 -0.747471 -0.812706 -1.198055 17 16 0 -1.572113 0.126183 -0.421040 18 1 0 2.873332 1.440192 -1.083087 19 1 0 1.930042 2.614203 0.439678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387230 0.000000 3 C 2.478364 1.479403 0.000000 4 C 2.866682 2.505240 1.486973 0.000000 5 C 2.401998 2.750722 2.511163 1.487690 0.000000 6 C 1.410040 2.418961 2.883505 2.489377 1.392846 7 H 4.031778 2.729039 2.134571 3.488871 4.645625 8 H 1.090423 2.156148 3.454865 3.953051 3.387827 9 H 2.155566 1.090441 2.192003 3.481563 3.837275 10 C 3.660752 2.460863 1.341376 2.490615 3.774723 11 C 4.184133 3.771402 2.498388 1.339985 2.458604 12 H 3.397368 3.828242 3.488122 2.211451 1.091713 13 H 2.170886 3.400407 3.964475 3.462681 2.161056 14 H 4.831378 4.640762 3.495982 2.135896 2.722706 15 O 3.936631 2.993453 3.050026 3.641521 4.025135 16 O 2.897377 2.871510 2.945868 2.498483 1.917940 17 S 2.834966 2.326192 2.730499 3.042732 2.945080 18 H 4.886104 4.232311 2.789066 2.135784 3.467677 19 H 4.574543 3.466944 2.138100 2.778993 4.232267 6 7 8 9 10 6 C 0.000000 7 H 4.855179 0.000000 8 H 2.164665 4.696804 0.000000 9 H 3.411252 2.483647 2.493371 0.000000 10 C 4.203923 1.080034 4.514283 2.668787 0.000000 11 C 3.658751 4.055992 5.262158 4.664052 2.975967 12 H 2.167248 5.607452 4.296878 4.908644 4.668930 13 H 1.084440 5.909196 2.494140 4.306605 5.277300 14 H 4.021765 5.136544 5.889292 5.604538 4.056530 15 O 4.401338 3.648536 4.616538 3.113460 3.440875 16 O 2.483041 4.776307 3.738815 3.717684 4.085726 17 S 3.136087 4.033069 3.524995 2.797094 3.636733 18 H 4.575670 3.774658 5.947194 4.959195 2.746662 19 H 4.901916 1.800986 5.488765 3.747673 1.079601 11 12 13 14 15 11 C 0.000000 12 H 2.688170 0.000000 13 H 4.507387 2.513278 0.000000 14 H 1.080622 2.505366 4.681872 0.000000 15 O 4.451787 4.694683 5.294761 5.196892 0.000000 16 O 3.439643 2.297432 3.155637 3.790454 2.633758 17 S 4.105423 3.630523 3.939155 4.739914 1.426313 18 H 1.081562 3.767726 5.483398 1.803818 4.731059 19 H 2.745483 4.965483 5.958827 3.774815 4.060803 16 17 18 19 16 O 0.000000 17 S 1.471496 0.000000 18 H 4.266026 4.682618 0.000000 19 H 4.647037 4.381343 2.141708 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 0.218099 1.282146 1.585888 2 6 0 0.270144 -0.098065 1.456594 3 6 0 -0.776718 -0.800108 0.682094 4 6 0 -1.419619 0.004968 -0.390109 5 6 0 -0.902867 1.392415 -0.535638 6 6 0 -0.393082 2.055863 0.577904 7 1 0 -0.649360 -2.652370 1.735326 8 1 0 0.748792 1.782496 2.396466 9 1 0 0.820570 -0.700420 2.179962 10 6 0 -1.118589 -2.067501 0.958007 11 6 0 -2.405192 -0.444404 -1.178951 12 1 0 -1.194617 1.942329 -1.432473 13 1 0 -0.328555 3.138127 0.601383 14 1 0 -2.860482 0.147042 -1.960390 15 8 0 1.881874 -1.512342 -0.632163 16 8 0 0.795371 0.815065 -1.214717 17 16 0 1.620013 -0.123824 -0.437702 18 1 0 -2.825432 -1.437833 -1.099749 19 1 0 -1.882142 -2.611844 0.423016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954048 1.1016659 0.9365209 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.412147472263 2.422904557746 2.996893933007 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 0.510498215608 -0.185316239858 2.752563682382 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 -1.467784290398 -1.511985202985 1.288970792462 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 -2.682691079901 0.009387977974 -0.737199236396 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 -1.706171267759 2.631282811934 -1.012209190789 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 -0.742817205514 3.885017815680 1.092080226677 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 -1.227112621017 -5.012253114249 3.279290826853 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 1.415011922204 3.368429007864 4.528664362349 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 1.550652588792 -1.323602245865 4.119531095675 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 -2.113826902064 -3.907010862533 1.810370798965 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 -4.545154151202 -0.839801995795 -2.227894578514 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.257498845816 3.670469679828 -2.706981727176 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.620878805589 5.930200376672 1.136449106551 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 -5.405527539429 0.277868984159 -3.704600278070 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 O15 Shell 15 SP 6 bf 39 - 42 3.556226461208 -2.857912508069 -1.194615005766 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 O16 Shell 16 SP 6 bf 43 - 46 1.503033438429 1.540249363603 -2.295482523383 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 S17 Shell 17 SPD 6 bf 47 - 55 3.061380939886 -0.233993747386 -0.827136972239 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 H18 Shell 18 S 6 bf 56 - 56 -5.339292699607 -2.717110722050 -2.078224489337 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -3.556732981005 -4.935670025433 0.799384325406 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 349.5568991823 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) = 0.953542784117E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0003 ********************************************************************** 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 -- -1.16843 -1.10718 -1.07132 -1.01435 -0.99005 Alpha occ. eigenvalues -- -0.89902 -0.84809 -0.77212 -0.74854 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60731 -0.60119 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53932 -0.52506 -0.51866 -0.51033 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43330 -0.42617 Alpha occ. eigenvalues -- -0.40266 -0.36911 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03076 -0.01504 0.02236 0.02841 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13395 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17306 0.18841 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20987 0.21170 0.21470 0.21974 0.22279 Alpha virt. eigenvalues -- 0.22701 0.22843 0.23895 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16843 -1.10718 -1.07132 -1.01435 -0.99005 1 1 C 1S 0.09751 -0.28305 -0.16298 0.39601 -0.11294 2 1PX -0.00431 0.03999 0.03126 -0.01926 -0.03155 3 1PY -0.03261 0.04332 0.03443 0.00733 0.12231 4 1PZ -0.03772 0.08731 0.03378 -0.06429 -0.04831 5 2 C 1S 0.13614 -0.25190 -0.18790 0.16745 -0.33900 6 1PX -0.00149 0.06301 0.05362 0.03952 0.04874 7 1PY 0.01141 -0.07131 -0.01122 0.16969 0.05823 8 1PZ -0.05513 0.04921 0.02276 0.03361 0.00311 9 3 C 1S 0.12204 -0.26231 -0.25375 -0.26369 -0.35632 10 1PX 0.03360 -0.00498 0.00984 0.11126 -0.06779 11 1PY 0.03007 -0.07157 -0.01768 0.11323 0.12606 12 1PZ -0.01254 0.01806 0.00648 0.07669 -0.13454 13 4 C 1S 0.09642 -0.29670 -0.24427 -0.34330 0.25803 14 1PX 0.03862 -0.04827 0.00089 0.09993 -0.08163 15 1PY 0.00438 -0.03575 0.00903 0.13119 0.13779 16 1PZ 0.01846 -0.03500 -0.02843 0.05452 -0.14813 17 5 C 1S 0.08534 -0.30690 -0.16307 0.07346 0.37940 18 1PX 0.02476 -0.03347 0.03788 0.08479 -0.03940 19 1PY -0.03191 0.05144 0.02827 0.11757 -0.01497 20 1PZ 0.02666 -0.07934 -0.05411 0.10508 0.00061 21 6 C 1S 0.07804 -0.28543 -0.14948 0.33851 0.18685 22 1PX 0.00903 -0.00751 0.01286 0.05061 -0.06064 23 1PY -0.04382 0.11363 0.05613 -0.06455 -0.01338 24 1PZ -0.00472 0.01958 -0.00357 0.05449 -0.11478 25 7 H 1S 0.01453 -0.03217 -0.04941 -0.09147 -0.15501 26 8 H 1S 0.02571 -0.08307 -0.04977 0.15432 -0.04954 27 9 H 1S 0.04512 -0.06917 -0.06751 0.04976 -0.16007 28 10 C 1S 0.04178 -0.10384 -0.14565 -0.28323 -0.36018 29 1PX 0.01343 -0.01281 -0.01497 0.00342 -0.05883 30 1PY 0.02795 -0.06513 -0.07020 -0.08496 -0.10809 31 1PZ -0.00763 0.01556 0.01750 0.04937 -0.00806 32 11 C 1S 0.02795 -0.12918 -0.14394 -0.36945 0.27115 33 1PX 0.01888 -0.05783 -0.04948 -0.08633 0.05895 34 1PY 0.00557 -0.02876 -0.01935 -0.01326 0.08014 35 1PZ 0.01252 -0.04593 -0.04696 -0.07877 0.02176 36 12 H 1S 0.02076 -0.09668 -0.05226 0.00662 0.17540 37 13 H 1S 0.01823 -0.08182 -0.04336 0.12600 0.07649 38 14 H 1S 0.00801 -0.04389 -0.04801 -0.13015 0.12838 39 15 O 1S 0.47363 0.42965 -0.33881 0.05208 0.09465 40 1PX -0.07160 -0.01570 0.00621 0.00254 0.00490 41 1PY 0.25721 0.15235 -0.07584 0.01188 0.02035 42 1PZ 0.02068 0.02005 -0.03884 0.01026 -0.00906 43 16 O 1S 0.37409 -0.27269 0.59726 -0.10078 0.01963 44 1PX 0.09382 0.01975 0.13295 -0.02323 -0.05901 45 1PY -0.16067 0.01286 -0.12042 0.03725 0.02320 46 1PZ 0.11539 -0.08207 0.09264 0.00982 0.00277 47 17 S 1S 0.61124 0.09350 0.11892 -0.00070 -0.01373 48 1PX -0.10452 0.14092 -0.14507 0.02199 0.02970 49 1PY -0.13452 -0.27114 0.30305 -0.02926 -0.03424 50 1PZ -0.12861 -0.01758 -0.14964 0.05174 -0.03981 51 1D 0 -0.03980 -0.02147 0.01105 -0.00166 -0.00920 52 1D+1 0.02006 -0.00937 0.03631 -0.00884 0.00191 53 1D-1 -0.01507 0.02116 -0.04638 0.00978 0.00683 54 1D+2 -0.05960 -0.04310 0.01939 -0.00413 -0.00796 55 1D-2 -0.05825 -0.00214 -0.02869 0.00224 -0.00449 56 18 H 1S 0.00938 -0.04275 -0.05449 -0.15695 0.07421 57 19 H 1S 0.01220 -0.03656 -0.05408 -0.13036 -0.11570 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84809 -0.77212 -0.74854 -0.71658 1 1 C 1S 0.29883 0.26218 -0.04297 -0.15152 0.21146 2 1PX 0.07636 -0.01631 0.08179 -0.01037 0.11090 3 1PY -0.13501 0.25077 -0.19098 -0.00726 -0.01534 4 1PZ 0.09295 -0.02086 0.09135 -0.08062 0.13660 5 2 C 1S 0.26472 -0.26041 0.27556 0.04585 -0.13660 6 1PX 0.06633 0.04462 0.12059 0.05996 0.12162 7 1PY 0.15817 0.10303 -0.05350 -0.10342 0.22541 8 1PZ 0.07084 0.06085 0.16305 -0.06812 0.08534 9 3 C 1S -0.14366 -0.12560 -0.21662 -0.03474 -0.20503 10 1PX 0.04433 -0.13598 0.14309 0.08770 -0.13461 11 1PY 0.15771 -0.24426 -0.14903 -0.02420 -0.07233 12 1PZ -0.02113 0.00192 0.22553 0.04798 -0.10412 13 4 C 1S 0.11453 -0.15043 -0.23553 -0.10145 0.18766 14 1PX -0.15810 -0.17234 -0.10630 -0.04907 0.04404 15 1PY -0.10543 -0.14092 0.17732 0.00796 0.17910 16 1PZ -0.11538 -0.08513 -0.21664 -0.03611 -0.06259 17 5 C 1S -0.33543 -0.18359 0.25068 0.03592 0.13539 18 1PX -0.05844 0.05459 -0.02292 -0.03262 -0.13182 19 1PY -0.12469 0.14163 0.12690 0.11890 -0.20557 20 1PZ -0.05995 0.06652 -0.16670 0.07627 -0.11331 21 6 C 1S -0.24215 0.32343 -0.10590 0.11435 -0.23695 22 1PX 0.09565 0.09890 -0.06962 -0.05352 0.02401 23 1PY -0.02707 0.08048 0.00938 0.05523 -0.13172 24 1PZ 0.19828 0.16185 -0.17870 -0.08840 0.07237 25 7 H 1S -0.13802 0.15015 0.18451 0.01923 0.16157 26 8 H 1S 0.15837 0.17145 -0.00710 -0.11078 0.18939 27 9 H 1S 0.11424 -0.11201 0.24347 0.04738 -0.06644 28 10 C 1S -0.31332 0.32630 0.18665 -0.00414 0.24493 29 1PX -0.01846 -0.05545 0.03888 0.02793 -0.09332 30 1PY -0.03380 -0.06695 -0.13317 -0.01895 -0.20248 31 1PZ 0.00026 -0.01790 0.10706 0.02075 0.00351 32 11 C 1S 0.37685 0.25400 0.17504 0.10567 -0.22439 33 1PX 0.01632 -0.06095 -0.11019 -0.06735 0.15784 34 1PY 0.00806 -0.06973 0.04462 -0.01526 0.12649 35 1PZ 0.01200 -0.02093 -0.14256 -0.05518 0.09128 36 12 H 1S -0.14879 -0.07831 0.24037 0.01711 0.07500 37 13 H 1S -0.11858 0.19702 -0.04710 0.08132 -0.18728 38 14 H 1S 0.16671 0.11901 0.18435 0.08553 -0.14792 39 15 O 1S -0.05661 0.04161 0.08322 -0.46902 -0.14901 40 1PX 0.00089 0.01637 0.00743 -0.04810 -0.00586 41 1PY 0.00395 0.00393 -0.03590 0.22347 0.09508 42 1PZ 0.00643 -0.01891 0.01489 0.05224 0.00174 43 16 O 1S -0.05036 0.05057 0.13596 -0.46267 -0.15584 44 1PX 0.06758 0.08122 -0.09716 0.18354 0.01971 45 1PY -0.04205 0.00056 0.08565 -0.16104 -0.08154 46 1PZ -0.00740 -0.02126 -0.03066 0.16080 0.04596 47 17 S 1S 0.04860 -0.00903 -0.07793 0.48627 0.16507 48 1PX -0.00661 0.04608 0.00320 -0.00161 0.02105 49 1PY 0.02470 0.02001 -0.01872 0.05946 0.01554 50 1PZ 0.02894 -0.06759 0.04456 0.06959 -0.00786 51 1D 0 0.00808 -0.00215 0.00033 0.00771 0.00094 52 1D+1 -0.00059 0.00779 -0.00485 -0.00259 0.00357 53 1D-1 -0.00380 -0.00578 0.00430 -0.00637 0.00474 54 1D+2 0.00294 -0.01173 -0.00242 0.00999 0.00393 55 1D-2 0.00062 -0.00756 0.00103 0.00604 -0.00179 56 18 H 1S 0.16067 0.17273 0.08385 0.07086 -0.19842 57 19 H 1S -0.12194 0.20296 0.08706 -0.00995 0.20650 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60731 -0.60119 -0.58671 -0.54654 1 1 C 1S 0.02568 -0.00250 0.16633 0.06183 0.01399 2 1PX 0.13867 -0.17858 0.07034 -0.10997 -0.13517 3 1PY 0.20469 0.20144 0.15733 -0.16888 -0.05272 4 1PZ 0.27306 -0.11673 0.09422 0.12443 -0.11943 5 2 C 1S 0.02497 -0.03187 -0.19431 -0.00642 0.01803 6 1PX 0.08837 -0.18993 -0.13267 -0.20705 -0.09518 7 1PY -0.22109 -0.18501 0.05587 0.16350 0.04556 8 1PZ 0.17316 -0.10067 -0.16674 0.14046 0.00425 9 3 C 1S 0.10778 -0.00361 0.20196 0.07731 -0.01248 10 1PX -0.01869 0.20459 0.02319 -0.15947 -0.02561 11 1PY -0.13194 0.01876 -0.13040 0.00023 0.02403 12 1PZ 0.03496 0.23209 0.02454 0.13316 0.08828 13 4 C 1S 0.10191 0.05149 -0.19260 -0.06049 0.01381 14 1PX -0.10624 -0.03439 0.17825 -0.09630 -0.11189 15 1PY -0.05215 0.28949 0.06613 0.07536 -0.03533 16 1PZ -0.09404 -0.14275 0.02826 0.15027 -0.02893 17 5 C 1S 0.01777 -0.08526 0.12954 0.10495 -0.04556 18 1PX -0.14256 -0.14226 0.02158 -0.21234 0.05808 19 1PY 0.10358 -0.26793 -0.00677 0.15064 0.01222 20 1PZ -0.22022 0.05044 -0.25293 0.11548 -0.01723 21 6 C 1S 0.05133 0.05326 -0.17617 -0.04394 0.02463 22 1PX 0.00570 0.04689 0.10240 -0.22739 0.02600 23 1PY 0.37515 -0.04645 -0.13196 -0.10989 -0.09752 24 1PZ 0.05545 0.27916 0.07048 -0.06436 0.05881 25 7 H 1S -0.10085 0.21073 -0.13491 -0.07766 0.03601 26 8 H 1S 0.25637 -0.05620 0.20652 0.00534 -0.12391 27 9 H 1S 0.18973 -0.04843 -0.23824 -0.07819 -0.03620 28 10 C 1S -0.09740 0.04183 -0.04115 -0.01145 0.00163 29 1PX 0.11163 0.20705 0.09416 -0.05507 0.00436 30 1PY 0.23943 -0.04998 0.27979 0.15973 0.00199 31 1PZ -0.00750 0.25397 -0.07223 0.00964 0.07393 32 11 C 1S -0.08614 0.02146 0.04883 0.00329 0.00371 33 1PX 0.19245 0.01489 -0.23071 -0.13366 0.07484 34 1PY 0.13848 0.32310 -0.04168 0.01150 0.03657 35 1PZ 0.12276 -0.13253 -0.27543 -0.00248 0.09415 36 12 H 1S 0.18596 -0.13203 0.20956 0.07791 -0.01423 37 13 H 1S 0.26500 0.00260 -0.17116 -0.10594 -0.05211 38 14 H 1S -0.10103 0.17845 0.21295 0.04741 -0.05549 39 15 O 1S -0.06896 0.03795 -0.11005 0.05893 -0.29039 40 1PX 0.01223 -0.00803 -0.06238 0.18293 0.17805 41 1PY 0.06416 -0.05212 0.11280 -0.00624 0.49717 42 1PZ -0.01495 -0.06058 0.03351 -0.25417 0.10851 43 16 O 1S 0.02523 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0.00000 41 42 43 44 45 41 1PY 1.44872 42 1PZ 0.00000 1.68962 43 16 O 1S 0.00000 0.00000 1.88942 44 1PX 0.00000 0.00000 0.00000 1.51506 45 1PY 0.00000 0.00000 0.00000 0.00000 1.55285 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 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 1PZ 1.65351 47 17 S 1S 0.00000 1.88223 48 1PX 0.00000 0.00000 0.81794 49 1PY 0.00000 0.00000 0.00000 0.79127 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.86867 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.06629 52 1D+1 0.00000 0.02970 53 1D-1 0.00000 0.00000 0.09142 54 1D+2 0.00000 0.00000 0.00000 0.12380 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.15876 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83887 57 19 H 1S 0.00000 0.84105 Gross orbital populations: 1 1 1 C 1S 1.10803 2 1PX 0.94280 3 1PY 0.97482 4 1PZ 0.98000 5 2 C 1S 1.12058 6 1PX 1.08885 7 1PY 1.02311 8 1PZ 1.11326 9 3 C 1S 1.08380 10 1PX 0.94742 11 1PY 0.95044 12 1PZ 0.94872 13 4 C 1S 1.10025 14 1PX 0.97743 15 1PY 0.96961 16 1PZ 0.97455 17 5 C 1S 1.12765 18 1PX 0.80897 19 1PY 0.95528 20 1PZ 0.98537 21 6 C 1S 1.10374 22 1PX 1.13451 23 1PY 1.08361 24 1PZ 1.01793 25 7 H 1S 0.83899 26 8 H 1S 0.86340 27 9 H 1S 0.83223 28 10 C 1S 1.12163 29 1PX 1.09719 30 1PY 1.03472 31 1PZ 1.10445 32 11 C 1S 1.12366 33 1PX 1.02645 34 1PY 1.12478 35 1PZ 1.04498 36 12 H 1S 0.85683 37 13 H 1S 0.83328 38 14 H 1S 0.84341 39 15 O 1S 1.87499 40 1PX 1.59910 41 1PY 1.44872 42 1PZ 1.68962 43 16 O 1S 1.88942 44 1PX 1.51506 45 1PY 1.55285 46 1PZ 1.65351 47 17 S 1S 1.88223 48 1PX 0.81794 49 1PY 0.79127 50 1PZ 0.86867 51 1D 0 0.06629 52 1D+1 0.02970 53 1D-1 0.09142 54 1D+2 0.12380 55 1D-2 0.15876 56 18 H 1S 0.83887 57 19 H 1S 0.84105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005644 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345794 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930377 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021849 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877263 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339795 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838988 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863396 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832229 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358004 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319868 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856826 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833276 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843406 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.612436 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610841 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830078 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838875 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.841054 Mulliken charges: 1 1 C -0.005644 2 C -0.345794 3 C 0.069623 4 C -0.021849 5 C 0.122737 6 C -0.339795 7 H 0.161012 8 H 0.136604 9 H 0.167771 10 C -0.358004 11 C -0.319868 12 H 0.143174 13 H 0.166724 14 H 0.156594 15 O -0.612436 16 O -0.610841 17 S 1.169922 18 H 0.161125 19 H 0.158946 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130960 2 C -0.178024 3 C 0.069623 4 C -0.021849 5 C 0.265911 6 C -0.173071 10 C -0.038046 11 C -0.002149 15 O -0.612436 16 O -0.610841 17 S 1.169922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6130 Y= 1.0781 Z= 1.4836 Tot= 1.9337 N-N= 3.495568991823D+02 E-N=-6.274478516377D+02 KE=-3.453933503447D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168426 -0.927409 2 O -1.107181 -1.027371 3 O -1.071323 -0.931048 4 O -1.014347 -1.021962 5 O -0.990050 -1.003306 6 O -0.899022 -0.909161 7 O -0.848087 -0.862472 8 O -0.772116 -0.773505 9 O -0.748539 -0.638192 10 O -0.716583 -0.719288 11 O -0.633571 -0.629360 12 O -0.607314 -0.580550 13 O -0.601188 -0.604322 14 O -0.586707 -0.497717 15 O -0.546537 -0.405645 16 O -0.539324 -0.464983 17 O -0.525064 -0.511762 18 O -0.518660 -0.434588 19 O -0.510333 -0.528872 20 O -0.490986 -0.485158 21 O -0.471876 -0.380353 22 O -0.454002 -0.435150 23 O -0.443481 -0.394781 24 O -0.433304 -0.382130 25 O -0.426173 -0.355416 26 O -0.402663 -0.386117 27 O -0.369114 -0.361201 28 O -0.350106 -0.281308 29 O -0.307693 -0.336542 30 V -0.030762 -0.282032 31 V -0.015043 -0.177707 32 V 0.022356 -0.140947 33 V 0.028411 -0.244834 34 V 0.044688 -0.247419 35 V 0.084181 -0.212018 36 V 0.101591 -0.068041 37 V 0.133945 -0.221187 38 V 0.138745 -0.224528 39 V 0.152081 -0.239700 40 V 0.166335 -0.180803 41 V 0.173062 -0.214219 42 V 0.188413 -0.249076 43 V 0.195942 -0.212932 44 V 0.208038 -0.210230 45 V 0.209872 -0.233852 46 V 0.211698 -0.217164 47 V 0.214698 -0.225429 48 V 0.219745 -0.241866 49 V 0.222786 -0.243524 50 V 0.227010 -0.244676 51 V 0.228425 -0.232232 52 V 0.238953 -0.253143 53 V 0.275048 -0.067957 54 V 0.285032 -0.126670 55 V 0.290434 -0.107150 56 V 0.297711 -0.108778 57 V 0.326595 -0.045354 Total kinetic energy from orbitals=-3.453933503447D+01 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 0.000002172 -0.000010672 -0.000004284 2 6 -0.000001969 -0.000006263 0.000012111 3 6 -0.000001202 0.000000332 -0.000005332 4 6 -0.000001702 -0.000000646 -0.000002881 5 6 0.000014277 0.000005309 0.000002520 6 6 -0.000011108 -0.000000003 0.000003745 7 1 -0.000000556 0.000000347 0.000000194 8 1 0.000001243 -0.000000534 0.000000761 9 1 0.000001322 0.000000996 0.000001488 10 6 -0.000002204 0.000000175 -0.000002528 11 6 0.000001178 -0.000000128 0.000002330 12 1 0.000002259 -0.000003785 0.000002097 13 1 0.000000708 0.000000374 0.000001993 14 1 -0.000000273 0.000000085 -0.000000204 15 8 -0.000017157 0.000004876 -0.000014060 16 8 -0.000013410 -0.000005836 -0.000022079 17 16 0.000026412 0.000015404 0.000024293 18 1 -0.000000074 -0.000000125 -0.000000060 19 1 0.000000084 0.000000094 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026412 RMS 0.000007882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041751 RMS 0.000007319 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01008 0.01375 0.01620 0.01884 Eigenvalues --- 0.02041 0.02094 0.02159 0.02201 0.02864 Eigenvalues --- 0.02865 0.02883 0.02883 0.03807 0.04319 Eigenvalues --- 0.08897 0.10589 0.11509 0.14905 0.15609 Eigenvalues --- 0.15898 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16457 0.18672 0.21436 0.23248 0.24996 Eigenvalues --- 0.24998 0.25000 0.25000 0.32162 0.32571 Eigenvalues --- 0.34163 0.34615 0.34762 0.34764 0.35463 Eigenvalues --- 0.35806 0.35919 0.35990 0.36043 0.42508 Eigenvalues --- 0.44191 0.46912 0.56898 0.57208 0.86948 Eigenvalues --- 1.07344 RFO step: Lambda=-4.51582580D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00341886 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62149 0.00000 0.00000 0.00000 0.00000 2.62148 R2 2.66459 -0.00001 0.00000 -0.00003 -0.00003 2.66456 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 0.00001 0.00000 0.00003 0.00003 2.79570 R5 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00002 0.00002 2.80999 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R8 2.81133 -0.00001 0.00000 -0.00002 -0.00002 2.81131 R9 2.53221 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63210 0.00001 0.00000 0.00002 0.00002 2.63212 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62438 0.00001 0.00000 0.00012 0.00012 3.62450 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R18 2.69534 0.00001 0.00000 0.00001 0.00001 2.69535 R19 2.78072 0.00001 0.00000 0.00002 0.00002 2.78074 A1 2.08930 0.00000 0.00000 -0.00001 -0.00001 2.08929 A2 2.10315 0.00000 0.00000 0.00001 0.00001 2.10316 A3 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A4 2.08793 0.00000 0.00000 0.00003 0.00003 2.08796 A5 2.10216 0.00000 0.00000 0.00001 0.00001 2.10217 A6 2.02901 0.00000 0.00000 -0.00001 -0.00001 2.02900 A7 2.01143 0.00001 0.00000 0.00005 0.00005 2.01148 A8 2.11886 0.00000 0.00000 -0.00002 -0.00002 2.11884 A9 2.15278 0.00000 0.00000 -0.00002 -0.00002 2.15276 A10 2.01008 -0.00001 0.00000 -0.00002 -0.00002 2.01007 A11 2.16629 0.00000 0.00000 0.00000 0.00000 2.16630 A12 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A13 2.08651 0.00000 0.00000 0.00001 0.00001 2.08652 A14 2.04576 0.00001 0.00000 0.00007 0.00007 2.04583 A15 1.63229 -0.00001 0.00000 -0.00008 -0.00008 1.63221 A16 2.11138 -0.00001 0.00000 -0.00009 -0.00009 2.11130 A17 1.67335 0.00001 0.00000 0.00009 0.00009 1.67344 A18 1.66835 0.00000 0.00000 0.00001 0.00001 1.66836 A19 2.05871 0.00001 0.00000 0.00006 0.00006 2.05878 A20 2.10174 -0.00001 0.00000 -0.00003 -0.00003 2.10172 A21 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11116 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97239 0.00000 0.00000 0.00000 0.00000 1.97239 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09592 0.00000 0.00000 -0.00002 -0.00002 2.09591 A29 2.28107 0.00000 0.00000 -0.00002 -0.00002 2.28105 D1 -0.49161 0.00000 0.00000 0.00011 0.00011 -0.49149 D2 3.04090 0.00000 0.00000 0.00001 0.00001 3.04090 D3 2.77944 0.00000 0.00000 0.00007 0.00007 2.77952 D4 0.02876 0.00000 0.00000 -0.00003 -0.00003 0.02873 D5 -0.02251 0.00001 0.00000 0.00015 0.00015 -0.02236 D6 -3.00289 0.00000 0.00000 -0.00005 -0.00005 -3.00294 D7 2.99109 0.00000 0.00000 0.00019 0.00019 2.99128 D8 0.01071 0.00000 0.00000 -0.00001 -0.00001 0.01070 D9 0.47671 -0.00001 0.00000 -0.00032 -0.00032 0.47639 D10 -2.64905 0.00000 0.00000 -0.00029 -0.00029 -2.64934 D11 -3.03988 0.00000 0.00000 -0.00022 -0.00022 -3.04010 D12 0.11754 0.00000 0.00000 -0.00018 -0.00018 0.11736 D13 0.01233 0.00001 0.00000 0.00027 0.00027 0.01261 D14 -3.11672 0.00001 0.00000 0.00026 0.00026 -3.11646 D15 3.13775 0.00000 0.00000 0.00024 0.00024 3.13799 D16 0.00869 0.00000 0.00000 0.00023 0.00023 0.00892 D17 -0.01995 0.00000 0.00000 -0.00003 -0.00003 -0.01998 D18 3.13198 0.00000 0.00000 -0.00002 -0.00002 3.13196 D19 3.13878 0.00000 0.00000 0.00001 0.00001 3.13879 D20 0.00753 0.00000 0.00000 0.00002 0.00002 0.00755 D21 -0.51154 0.00000 0.00000 -0.00003 -0.00003 -0.51157 D22 2.92533 0.00000 0.00000 0.00001 0.00001 2.92534 D23 1.21267 0.00001 0.00000 0.00003 0.00003 1.21270 D24 2.61798 0.00000 0.00000 -0.00002 -0.00002 2.61796 D25 -0.22834 0.00000 0.00000 0.00002 0.00002 -0.22832 D26 -1.94100 0.00001 0.00000 0.00004 0.00004 -1.94096 D27 -3.13336 0.00000 0.00000 0.00002 0.00002 -3.13334 D28 0.00612 0.00000 0.00000 0.00001 0.00001 0.00613 D29 0.02143 0.00000 0.00000 0.00000 0.00000 0.02144 D30 -3.12227 0.00000 0.00000 -0.00001 -0.00001 -3.12228 D31 0.53181 0.00000 0.00000 -0.00018 -0.00018 0.53163 D32 -2.77191 0.00000 0.00000 0.00002 0.00002 -2.77189 D33 -2.91639 0.00000 0.00000 -0.00019 -0.00019 -2.91658 D34 0.06308 0.00000 0.00000 0.00001 0.00001 0.06308 D35 -1.16871 0.00000 0.00000 -0.00014 -0.00014 -1.16885 D36 1.81076 0.00001 0.00000 0.00006 0.00006 1.81082 D37 -0.97748 0.00002 0.00000 0.00755 0.00755 -0.96994 D38 1.12042 0.00002 0.00000 0.00756 0.00756 1.12798 D39 -3.03349 0.00001 0.00000 0.00749 0.00749 -3.02600 D40 1.84399 0.00004 0.00000 0.00097 0.00097 1.84496 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.020287 0.001800 NO RMS Displacement 0.003418 0.001200 NO Predicted change in Energy=-2.257917D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168909 -1.281206 1.604068 2 6 0 -0.221730 0.099006 1.475117 3 6 0 0.823969 0.801743 0.699642 4 6 0 1.466454 -0.002862 -0.373178 5 6 0 0.950256 -1.390526 -0.518504 6 6 0 0.441665 -2.054405 0.595340 7 1 0 0.696360 2.653887 1.753050 8 1 0 -0.698555 -1.781982 2.415067 9 1 0 -0.771737 0.700958 2.199140 10 6 0 1.165267 2.069348 0.975288 11 6 0 2.451199 0.447110 -1.162711 12 1 0 1.241552 -1.940237 -1.415613 13 1 0 0.377699 -3.136705 0.618695 14 1 0 2.906171 -0.143995 -1.944593 15 8 0 -1.829053 1.519663 -0.626236 16 8 0 -0.748767 -0.813734 -1.196264 17 16 0 -1.568930 0.132084 -0.422906 18 1 0 2.871011 1.440733 -1.083687 19 1 0 1.927976 2.614208 0.439618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387228 0.000000 3 C 2.478401 1.479422 0.000000 4 C 2.866718 2.505301 1.486982 0.000000 5 C 2.402040 2.750778 2.511150 1.487680 0.000000 6 C 1.410025 2.418941 2.883508 2.489387 1.392857 7 H 4.031853 2.729021 2.134570 3.488868 4.645611 8 H 1.090423 2.156151 3.454910 3.953080 3.387870 9 H 2.155571 1.090442 2.192016 3.481620 3.837337 10 C 3.660820 2.460862 1.341375 2.490607 3.774702 11 C 4.184149 3.771453 2.498399 1.339985 2.458604 12 H 3.397381 3.828318 3.488142 2.211487 1.091714 13 H 2.170856 3.400382 3.964477 3.462682 2.161061 14 H 4.831393 4.640822 3.495992 2.135896 2.722714 15 O 3.946543 3.002905 3.051539 3.639023 4.025589 16 O 2.897693 2.871783 2.945798 2.498438 1.918001 17 S 2.840083 2.327774 2.726633 3.038789 2.945129 18 H 4.886112 4.232347 2.789077 2.135784 3.467674 19 H 4.574616 3.466949 2.138100 2.778973 4.232237 6 7 8 9 10 6 C 0.000000 7 H 4.855222 0.000000 8 H 2.164653 4.696913 0.000000 9 H 3.411238 2.483594 2.493386 0.000000 10 C 4.203963 1.080034 4.514371 2.668762 0.000000 11 C 3.658763 4.055982 5.262157 4.664097 2.975956 12 H 2.167207 5.607462 4.296879 4.908735 4.668939 13 H 1.084440 5.909252 2.494103 4.306584 5.277348 14 H 4.021780 5.136533 5.889286 5.604594 4.056518 15 O 4.407082 3.650367 4.629084 3.125852 3.439910 16 O 2.483191 4.776112 3.739217 3.718009 4.085502 17 S 3.140072 4.028128 3.532039 2.798975 3.630947 18 H 4.575680 3.774643 5.947183 4.959218 2.746652 19 H 4.901971 1.800987 5.488857 3.747652 1.079601 11 12 13 14 15 11 C 0.000000 12 H 2.688239 0.000000 13 H 4.507386 2.513202 0.000000 14 H 1.080622 2.505446 4.681872 0.000000 15 O 4.445079 4.692828 5.301072 5.189236 0.000000 16 O 3.439569 2.297497 3.155819 3.790398 2.633760 17 S 4.099755 3.630260 3.944525 4.734795 1.426318 18 H 1.081562 3.767794 5.483397 1.803818 4.722933 19 H 2.745457 4.965483 5.958894 3.774786 4.055778 16 17 18 19 16 O 0.000000 17 S 1.471504 0.000000 18 H 4.265923 4.675711 0.000000 19 H 4.646703 4.374156 2.141686 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 0.203729 1.295141 1.581327 2 6 0 0.266955 -0.085359 1.460397 3 6 0 -0.771453 -0.800106 0.686101 4 6 0 -1.416812 -0.006324 -0.393036 5 6 0 -0.910333 1.384221 -0.544873 6 6 0 -0.409669 2.058116 0.566545 7 1 0 -0.633271 -2.645251 1.750403 8 1 0 0.727472 1.804372 2.390895 9 1 0 0.819328 -0.679156 2.189337 10 6 0 -1.104271 -2.068580 0.968045 11 6 0 -2.396069 -0.467951 -1.182667 12 1 0 -1.203144 1.926682 -1.445893 13 1 0 -0.353651 3.140969 0.583899 14 1 0 -2.853171 0.115363 -1.969144 15 8 0 1.890380 -1.506174 -0.628434 16 8 0 0.794712 0.815999 -1.214704 17 16 0 1.619600 -0.119397 -0.433733 18 1 0 -2.808852 -1.464146 -1.099118 19 1 0 -1.861510 -2.622028 0.433419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934349 1.1024904 0.9371180 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5411295053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\endo\ts_endo_final_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002721 0.000995 -0.003238 Ang= 0.50 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) = 0.953954857556E-02 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152962 0.000221579 -0.000035962 2 6 0.000078351 0.000103212 -0.000015638 3 6 0.000030755 -0.000010542 0.000047834 4 6 0.000013941 -0.000013107 -0.000010112 5 6 0.000044856 -0.000133986 0.000102353 6 6 0.000043008 0.000032389 -0.000159269 7 1 0.000010196 -0.000000630 0.000001000 8 1 -0.000003910 0.000009929 -0.000012765 9 1 -0.000002433 -0.000034821 -0.000026162 10 6 0.000008503 0.000024402 0.000001368 11 6 -0.000001977 0.000004055 0.000006291 12 1 0.000008382 0.000004580 0.000007655 13 1 -0.000008532 -0.000003391 -0.000005237 14 1 0.000001001 -0.000002745 -0.000000388 15 8 0.000144190 -0.000133621 0.000153707 16 8 -0.000070847 0.000220452 0.000012949 17 16 -0.000144858 -0.000291360 -0.000069225 18 1 0.000002655 0.000001258 0.000001076 19 1 -0.000000318 0.000002345 0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291360 RMS 0.000082011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453859 RMS 0.000134960 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 4.12D-06 DEPred=-2.26D-07 R=-1.83D+01 Trust test=-1.83D+01 RLast= 1.31D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.01000 0.01354 0.01612 0.01761 0.01896 Eigenvalues --- 0.02087 0.02116 0.02193 0.02478 0.02864 Eigenvalues --- 0.02866 0.02883 0.02883 0.03808 0.05439 Eigenvalues --- 0.09267 0.10573 0.11627 0.14911 0.15712 Eigenvalues --- 0.15898 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18635 0.20468 0.21760 0.23507 0.24994 Eigenvalues --- 0.24996 0.24998 0.30895 0.32260 0.33338 Eigenvalues --- 0.34194 0.34617 0.34764 0.34848 0.35464 Eigenvalues --- 0.35807 0.35919 0.35991 0.36043 0.42914 Eigenvalues --- 0.44791 0.47706 0.56916 0.57208 0.87724 Eigenvalues --- 1.07812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.19167178D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.04946 0.95054 Iteration 1 RMS(Cart)= 0.00332691 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 -0.00001 0.00000 0.00000 0.00000 2.62148 R2 2.66456 0.00021 0.00003 0.00000 0.00003 2.66459 R3 2.06060 -0.00001 0.00000 0.00000 0.00000 2.06060 R4 2.79570 -0.00012 -0.00003 0.00001 -0.00002 2.79568 R5 2.06064 -0.00004 0.00000 0.00000 0.00000 2.06063 R6 2.80999 -0.00006 -0.00002 0.00001 -0.00001 2.80998 R7 2.53483 0.00003 0.00000 0.00000 0.00000 2.53483 R8 2.81131 0.00008 0.00002 -0.00001 0.00001 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63212 -0.00018 -0.00002 0.00000 -0.00002 2.63210 R11 2.06304 -0.00001 0.00000 0.00000 0.00000 2.06304 R12 3.62450 -0.00003 -0.00011 0.00010 -0.00001 3.62449 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R18 2.69535 -0.00018 -0.00001 0.00000 -0.00001 2.69534 R19 2.78074 -0.00023 -0.00001 0.00000 -0.00001 2.78073 A1 2.08929 0.00012 0.00001 0.00002 0.00003 2.08932 A2 2.10316 -0.00006 -0.00001 -0.00001 -0.00001 2.10314 A3 2.08354 -0.00005 0.00000 -0.00001 -0.00001 2.08353 A4 2.08796 -0.00001 -0.00003 0.00003 0.00000 2.08796 A5 2.10217 -0.00002 -0.00001 0.00001 0.00000 2.10217 A6 2.02900 0.00003 0.00001 0.00001 0.00001 2.02901 A7 2.01148 -0.00009 -0.00005 0.00002 -0.00002 2.01145 A8 2.11884 0.00006 0.00002 -0.00001 0.00001 2.11885 A9 2.15276 0.00003 0.00002 -0.00001 0.00001 2.15277 A10 2.01007 0.00014 0.00002 0.00001 0.00003 2.01009 A11 2.16630 -0.00007 0.00000 -0.00001 -0.00001 2.16628 A12 2.10675 -0.00007 -0.00001 0.00000 -0.00001 2.10674 A13 2.08652 -0.00001 -0.00001 0.00001 0.00000 2.08652 A14 2.04583 -0.00014 -0.00006 0.00002 -0.00005 2.04578 A15 1.63221 0.00031 0.00007 -0.00001 0.00007 1.63228 A16 2.11130 0.00016 0.00008 -0.00002 0.00006 2.11136 A17 1.67344 -0.00044 -0.00008 -0.00007 -0.00016 1.67328 A18 1.66836 0.00009 -0.00001 0.00005 0.00004 1.66840 A19 2.05878 -0.00014 -0.00006 0.00002 -0.00004 2.05874 A20 2.10172 0.00008 0.00002 -0.00001 0.00001 2.10173 A21 2.11116 0.00006 0.00001 0.00000 0.00001 2.11117 A22 2.15193 0.00001 0.00000 0.00000 0.00000 2.15193 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97239 -0.00001 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09591 -0.00045 0.00001 -0.00011 -0.00009 2.09582 A29 2.28105 0.00011 0.00001 0.00001 0.00002 2.28107 D1 -0.49149 0.00005 -0.00011 0.00017 0.00007 -0.49143 D2 3.04090 0.00003 -0.00001 0.00005 0.00004 3.04095 D3 2.77952 -0.00001 -0.00007 0.00007 0.00000 2.77952 D4 0.02873 -0.00004 0.00003 -0.00005 -0.00002 0.02871 D5 -0.02236 -0.00011 -0.00014 -0.00001 -0.00015 -0.02251 D6 -3.00294 -0.00009 0.00005 -0.00008 -0.00003 -3.00297 D7 2.99128 -0.00004 -0.00018 0.00009 -0.00009 2.99119 D8 0.01070 -0.00002 0.00001 0.00002 0.00003 0.01073 D9 0.47639 0.00002 0.00030 -0.00023 0.00007 0.47646 D10 -2.64934 -0.00003 0.00027 -0.00025 0.00003 -2.64931 D11 -3.04010 0.00004 0.00021 -0.00012 0.00009 -3.04001 D12 0.11736 -0.00002 0.00018 -0.00013 0.00005 0.11740 D13 0.01261 -0.00011 -0.00026 0.00013 -0.00013 0.01248 D14 -3.11646 -0.00012 -0.00025 0.00015 -0.00010 -3.11656 D15 3.13799 -0.00006 -0.00023 0.00015 -0.00008 3.13791 D16 0.00892 -0.00007 -0.00022 0.00016 -0.00005 0.00887 D17 -0.01998 0.00004 0.00003 0.00001 0.00003 -0.01995 D18 3.13196 0.00003 0.00002 0.00001 0.00002 3.13199 D19 3.13879 -0.00002 -0.00001 -0.00001 -0.00001 3.13877 D20 0.00755 -0.00003 -0.00002 -0.00001 -0.00002 0.00752 D21 -0.51157 0.00005 0.00003 0.00002 0.00005 -0.51152 D22 2.92534 -0.00002 -0.00001 -0.00001 -0.00002 2.92532 D23 1.21270 -0.00027 -0.00003 -0.00007 -0.00009 1.21260 D24 2.61796 0.00006 0.00002 0.00000 0.00002 2.61798 D25 -0.22832 -0.00001 -0.00002 -0.00003 -0.00005 -0.22836 D26 -1.94096 -0.00027 -0.00004 -0.00009 -0.00012 -1.94108 D27 -3.13334 0.00000 -0.00002 0.00000 -0.00002 -3.13336 D28 0.00613 0.00001 0.00000 -0.00001 -0.00001 0.00611 D29 0.02144 -0.00001 0.00000 0.00002 0.00001 0.02145 D30 -3.12228 0.00000 0.00001 0.00001 0.00002 -3.12226 D31 0.53163 0.00000 0.00017 -0.00009 0.00008 0.53171 D32 -2.77189 -0.00002 -0.00002 -0.00002 -0.00004 -2.77192 D33 -2.91658 0.00002 0.00018 -0.00005 0.00013 -2.91645 D34 0.06308 0.00000 -0.00001 0.00002 0.00001 0.06310 D35 -1.16885 -0.00011 0.00014 -0.00004 0.00010 -1.16875 D36 1.81082 -0.00012 -0.00005 0.00003 -0.00002 1.81080 D37 -0.96994 -0.00038 -0.00717 -0.00013 -0.00730 -0.97724 D38 1.12798 -0.00040 -0.00719 -0.00013 -0.00732 1.12067 D39 -3.02600 -0.00029 -0.00712 -0.00015 -0.00727 -3.03327 D40 1.84496 -0.00035 -0.00092 0.00057 -0.00035 1.84461 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.019582 0.001800 NO RMS Displacement 0.003327 0.001200 NO Predicted change in Energy=-4.135831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170181 -1.279860 1.602565 2 6 0 -0.222142 0.100365 1.473409 3 6 0 0.824617 0.802439 0.698782 4 6 0 1.467525 -0.002633 -0.373425 5 6 0 0.950767 -1.390071 -0.518991 6 6 0 0.440933 -2.053542 0.594516 7 1 0 0.697167 2.654762 1.751900 8 1 0 -0.700820 -1.780245 2.413156 9 1 0 -0.772482 0.702693 2.196863 10 6 0 1.166394 2.069882 0.974587 11 6 0 2.453128 0.446741 -1.162227 12 1 0 1.242511 -1.939983 -1.415830 13 1 0 0.376383 -3.135805 0.617965 14 1 0 2.908427 -0.144693 -1.943669 15 8 0 -1.834132 1.514828 -0.615874 16 8 0 -0.747545 -0.812656 -1.197988 17 16 0 -1.571897 0.126448 -0.420923 18 1 0 2.873381 1.440162 -1.082991 19 1 0 1.929861 2.614258 0.439506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387229 0.000000 3 C 2.478390 1.479412 0.000000 4 C 2.866692 2.505270 1.486977 0.000000 5 C 2.402013 2.750776 2.511172 1.487686 0.000000 6 C 1.410038 2.418975 2.883524 2.489383 1.392846 7 H 4.031854 2.729034 2.134572 3.488869 4.645635 8 H 1.090422 2.156143 3.454894 3.953057 3.387840 9 H 2.155568 1.090440 2.192013 3.481594 3.837331 10 C 3.660814 2.460864 1.341376 2.490609 3.774724 11 C 4.184134 3.771422 2.498384 1.339985 2.458601 12 H 3.397376 3.828306 3.488136 2.211462 1.091713 13 H 2.170876 3.400414 3.964494 3.462688 2.161058 14 H 4.831378 4.640791 3.495980 2.135895 2.722702 15 O 3.937065 2.994047 3.050371 3.641759 4.025355 16 O 2.897365 2.871588 2.945838 2.498515 1.917996 17 S 2.834962 2.326158 2.730198 3.042533 2.945044 18 H 4.886103 4.232316 2.789057 2.135784 3.467673 19 H 4.574608 3.466948 2.138101 2.778980 4.232256 6 7 8 9 10 6 C 0.000000 7 H 4.855236 0.000000 8 H 2.164658 4.696904 0.000000 9 H 3.411265 2.483633 2.493371 0.000000 10 C 4.203971 1.080034 4.514360 2.668783 0.000000 11 C 3.658755 4.055969 5.262150 4.664071 2.975944 12 H 2.167236 5.607458 4.296881 4.908715 4.668929 13 H 1.084440 5.909262 2.494117 4.306609 5.277355 14 H 4.021767 5.136521 5.889280 5.604567 4.056506 15 O 4.401617 3.648736 4.617025 3.114186 3.441048 16 O 2.483012 4.776193 3.738820 3.717784 4.085617 17 S 3.136074 4.032639 3.525090 2.797128 3.636292 18 H 4.575675 3.774621 5.947182 4.959196 2.746630 19 H 4.901968 1.800986 5.488846 3.747671 1.079601 11 12 13 14 15 11 C 0.000000 12 H 2.688189 0.000000 13 H 4.507393 2.513262 0.000000 14 H 1.080622 2.505385 4.681876 0.000000 15 O 4.451955 4.694824 5.295009 5.197010 0.000000 16 O 3.439719 2.297530 3.155618 3.790560 2.633763 17 S 4.105234 3.630547 3.939211 4.739787 1.426314 18 H 1.081562 3.767744 5.483404 1.803818 4.731221 19 H 2.745448 4.965464 5.958890 3.774775 4.060814 16 17 18 19 16 O 0.000000 17 S 1.471497 0.000000 18 H 4.266089 4.682379 0.000000 19 H 4.646894 4.380850 2.141665 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 0.217527 1.282670 1.585651 2 6 0 0.270055 -0.097560 1.456772 3 6 0 -0.776394 -0.800215 0.682251 4 6 0 -1.419595 0.004382 -0.390136 5 6 0 -0.903398 1.392001 -0.535962 6 6 0 -0.393870 2.055902 0.577428 7 1 0 -0.648223 -2.652275 1.735742 8 1 0 0.747936 1.783432 2.396160 9 1 0 0.820616 -0.699519 2.180364 10 6 0 -1.117663 -2.067741 0.958298 11 6 0 -2.404989 -0.445551 -1.178881 12 1 0 -1.195337 1.941615 -1.432920 13 1 0 -0.329762 3.138196 0.600664 14 1 0 -2.860504 0.145542 -1.960456 15 8 0 1.882688 -1.511782 -0.632177 16 8 0 0.795171 0.815143 -1.214790 17 16 0 1.619881 -0.123471 -0.437511 18 1 0 -2.824840 -1.439127 -1.099461 19 1 0 -1.880891 -2.612535 0.423301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953715 1.1016757 0.9365184 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5551538362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\endo\ts_endo_final_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002622 -0.000983 0.003047 Ang= -0.47 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) = 0.953540310911E-02 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005936 0.000000985 0.000006166 2 6 0.000004115 -0.000003911 -0.000000516 3 6 0.000001756 -0.000001725 0.000001061 4 6 -0.000004067 -0.000002832 -0.000000251 5 6 0.000011288 -0.000004660 0.000011515 6 6 -0.000000392 0.000002074 -0.000004118 7 1 0.000000226 0.000000349 0.000000504 8 1 -0.000001157 -0.000000215 -0.000000190 9 1 0.000001747 -0.000000210 0.000001506 10 6 -0.000002438 0.000001271 -0.000001712 11 6 0.000001461 0.000000639 0.000000995 12 1 0.000001759 -0.000000784 0.000002011 13 1 -0.000000977 -0.000000417 -0.000000123 14 1 -0.000000029 -0.000000128 -0.000000263 15 8 -0.000001552 -0.000003192 0.000000164 16 8 -0.000013748 0.000009128 -0.000012041 17 16 -0.000004551 0.000003356 -0.000004511 18 1 0.000000433 -0.000000146 -0.000000033 19 1 0.000000190 0.000000418 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013748 RMS 0.000004092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026176 RMS 0.000004701 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -4.15D-06 DEPred=-4.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 2.5227D-01 3.7952D-02 Trust test= 1.00D+00 RLast= 1.27D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.01000 0.01349 0.01614 0.01722 0.01895 Eigenvalues --- 0.02087 0.02118 0.02194 0.02489 0.02864 Eigenvalues --- 0.02865 0.02883 0.02883 0.03808 0.05418 Eigenvalues --- 0.09317 0.10590 0.11627 0.14912 0.15712 Eigenvalues --- 0.15898 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18639 0.20454 0.21755 0.23487 0.24995 Eigenvalues --- 0.24997 0.24998 0.31199 0.32281 0.33521 Eigenvalues --- 0.34199 0.34617 0.34764 0.34872 0.35464 Eigenvalues --- 0.35807 0.35919 0.35991 0.36043 0.42933 Eigenvalues --- 0.44827 0.47725 0.56915 0.57208 0.87743 Eigenvalues --- 1.07801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.46563 0.02461 0.50976 Iteration 1 RMS(Cart)= 0.00013003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 0.00000 0.00000 -0.00001 0.00000 2.62148 R2 2.66459 0.00000 0.00000 0.00000 0.00000 2.66458 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 -0.00001 0.00001 0.00000 2.79568 R5 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R6 2.80998 0.00000 0.00000 0.00000 0.00000 2.80998 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81132 0.00000 0.00000 -0.00001 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53221 R10 2.63210 0.00000 0.00000 0.00000 0.00000 2.63210 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62449 0.00003 -0.00005 0.00017 0.00012 3.62460 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R18 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R19 2.78073 0.00000 0.00000 0.00000 0.00000 2.78073 A1 2.08932 0.00000 -0.00001 0.00001 0.00000 2.08932 A2 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A3 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A4 2.08796 0.00000 -0.00001 0.00003 0.00001 2.08797 A5 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A6 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A7 2.01145 0.00000 -0.00001 0.00002 0.00001 2.01146 A8 2.11885 0.00000 0.00000 -0.00001 0.00000 2.11885 A9 2.15277 0.00000 0.00001 -0.00001 0.00000 2.15276 A10 2.01009 0.00000 -0.00001 0.00002 0.00001 2.01010 A11 2.16628 0.00000 0.00001 -0.00001 -0.00001 2.16628 A12 2.10674 0.00000 0.00000 -0.00001 0.00000 2.10674 A13 2.08652 0.00000 -0.00001 0.00001 0.00000 2.08653 A14 2.04578 0.00000 -0.00001 0.00000 -0.00001 2.04578 A15 1.63228 0.00000 0.00000 0.00002 0.00002 1.63230 A16 2.11136 0.00000 0.00001 -0.00002 -0.00001 2.11135 A17 1.67328 0.00001 0.00004 0.00002 0.00006 1.67334 A18 1.66840 -0.00001 -0.00003 0.00000 -0.00003 1.66837 A19 2.05874 0.00000 -0.00001 0.00003 0.00002 2.05876 A20 2.10173 0.00000 0.00001 -0.00001 0.00000 2.10173 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09582 0.00002 0.00006 -0.00001 0.00004 2.09586 A29 2.28107 0.00000 0.00000 0.00001 0.00001 2.28108 D1 -0.49143 0.00000 -0.00009 0.00011 0.00002 -0.49141 D2 3.04095 0.00000 -0.00003 0.00003 0.00001 3.04095 D3 2.77952 0.00000 -0.00004 0.00007 0.00003 2.77955 D4 0.02871 0.00000 0.00003 -0.00001 0.00002 0.02872 D5 -0.02251 0.00000 0.00000 0.00006 0.00006 -0.02244 D6 -3.00297 0.00000 0.00004 -0.00008 -0.00004 -3.00301 D7 2.99119 0.00000 -0.00005 0.00010 0.00005 2.99125 D8 0.01073 0.00000 -0.00001 -0.00003 -0.00005 0.01069 D9 0.47646 0.00000 0.00012 -0.00020 -0.00008 0.47639 D10 -2.64931 0.00000 0.00013 -0.00021 -0.00008 -2.64939 D11 -3.04001 0.00000 0.00006 -0.00012 -0.00006 -3.04007 D12 0.11740 0.00000 0.00007 -0.00013 -0.00006 0.11734 D13 0.01248 0.00000 -0.00007 0.00012 0.00005 0.01252 D14 -3.11656 0.00001 -0.00008 0.00017 0.00009 -3.11647 D15 3.13791 0.00000 -0.00008 0.00013 0.00005 3.13796 D16 0.00887 0.00000 -0.00009 0.00018 0.00009 0.00896 D17 -0.01995 0.00000 0.00000 0.00001 0.00001 -0.01994 D18 3.13199 0.00000 -0.00001 0.00001 0.00000 3.13199 D19 3.13877 0.00000 0.00000 0.00000 0.00000 3.13878 D20 0.00752 0.00000 0.00000 0.00000 0.00000 0.00752 D21 -0.51152 0.00000 -0.00001 0.00005 0.00004 -0.51148 D22 2.92532 0.00000 0.00001 0.00009 0.00010 2.92541 D23 1.21260 0.00001 0.00004 0.00008 0.00012 1.21272 D24 2.61798 0.00000 0.00000 0.00000 0.00000 2.61798 D25 -0.22836 0.00000 0.00001 0.00004 0.00006 -0.22831 D26 -1.94108 0.00001 0.00005 0.00003 0.00008 -1.94100 D27 -3.13336 0.00000 0.00000 -0.00002 -0.00002 -3.13338 D28 0.00611 0.00000 0.00000 -0.00002 -0.00002 0.00610 D29 0.02145 0.00000 -0.00001 0.00003 0.00002 0.02147 D30 -3.12226 0.00000 -0.00001 0.00003 0.00002 -3.12224 D31 0.53171 0.00000 0.00005 -0.00014 -0.00009 0.53162 D32 -2.77192 0.00000 0.00001 0.00000 0.00001 -2.77192 D33 -2.91645 -0.00001 0.00003 -0.00018 -0.00015 -2.91660 D34 0.06310 0.00000 -0.00001 -0.00004 -0.00005 0.06304 D35 -1.16875 -0.00001 0.00002 -0.00018 -0.00016 -1.16891 D36 1.81080 -0.00001 -0.00002 -0.00004 -0.00006 1.81074 D37 -0.97724 0.00000 0.00006 -0.00020 -0.00014 -0.97738 D38 1.12067 0.00000 0.00006 -0.00018 -0.00012 1.12054 D39 -3.03327 0.00000 0.00007 -0.00020 -0.00013 -3.03340 D40 1.84461 0.00000 -0.00031 0.00035 0.00005 1.84466 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-9.537043D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3928 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,16) 1.918 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.08 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0816 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4263 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7092 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5012 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3776 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4454 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2539 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2478 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4012 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3445 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1698 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1189 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7073 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5489 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2147 -DE/DX = 0.0 ! ! A15 A(4,5,16) 93.5228 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.9721 -DE/DX = 0.0 ! ! A17 A(6,5,16) 95.872 -DE/DX = 0.0 ! ! A18 A(12,5,16) 95.5923 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9568 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4202 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9614 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.2967 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.6917 -DE/DX = 0.0 ! ! A24 A(7,10,19) 113.0093 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5075 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.4152 -DE/DX = 0.0 ! ! A27 A(14,11,18) 113.0772 -DE/DX = 0.0 ! ! A28 A(5,16,17) 120.0814 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.6958 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.1568 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.2333 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 159.2546 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 1.6447 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.2895 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -172.0574 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 171.3828 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.6149 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 27.2993 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -151.7943 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -174.1797 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.7267 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7148 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.5658 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.7887 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.5081 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.1429 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 179.4497 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.8385 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 0.431 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -29.3079 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 167.6084 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) 69.4769 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 149.9994 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -13.0843 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) -111.2158 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5282 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 0.3502 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.2291 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -178.8925 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 30.465 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -158.8194 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.1004 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.6152 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) -66.9646 -DE/DX = 0.0 ! ! D36 D(16,5,6,13) 103.7509 -DE/DX = 0.0 ! ! D37 D(4,5,16,17) -55.9917 -DE/DX = 0.0 ! ! D38 D(6,5,16,17) 64.2094 -DE/DX = 0.0 ! ! D39 D(12,5,16,17) -173.7933 -DE/DX = 0.0 ! ! D40 D(5,16,17,15) 105.6885 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170181 -1.279860 1.602565 2 6 0 -0.222142 0.100365 1.473409 3 6 0 0.824617 0.802439 0.698782 4 6 0 1.467525 -0.002633 -0.373425 5 6 0 0.950767 -1.390071 -0.518991 6 6 0 0.440933 -2.053542 0.594516 7 1 0 0.697167 2.654762 1.751900 8 1 0 -0.700820 -1.780245 2.413156 9 1 0 -0.772482 0.702693 2.196863 10 6 0 1.166394 2.069882 0.974587 11 6 0 2.453128 0.446741 -1.162227 12 1 0 1.242511 -1.939983 -1.415830 13 1 0 0.376383 -3.135805 0.617965 14 1 0 2.908427 -0.144693 -1.943669 15 8 0 -1.834132 1.514828 -0.615874 16 8 0 -0.747545 -0.812656 -1.197988 17 16 0 -1.571897 0.126448 -0.420923 18 1 0 2.873381 1.440162 -1.082991 19 1 0 1.929861 2.614258 0.439506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387229 0.000000 3 C 2.478390 1.479412 0.000000 4 C 2.866692 2.505270 1.486977 0.000000 5 C 2.402013 2.750776 2.511172 1.487686 0.000000 6 C 1.410038 2.418975 2.883524 2.489383 1.392846 7 H 4.031854 2.729034 2.134572 3.488869 4.645635 8 H 1.090422 2.156143 3.454894 3.953057 3.387840 9 H 2.155568 1.090440 2.192013 3.481594 3.837331 10 C 3.660814 2.460864 1.341376 2.490609 3.774724 11 C 4.184134 3.771422 2.498384 1.339985 2.458601 12 H 3.397376 3.828306 3.488136 2.211462 1.091713 13 H 2.170876 3.400414 3.964494 3.462688 2.161058 14 H 4.831378 4.640791 3.495980 2.135895 2.722702 15 O 3.937065 2.994047 3.050371 3.641759 4.025355 16 O 2.897365 2.871588 2.945838 2.498515 1.917996 17 S 2.834962 2.326158 2.730198 3.042533 2.945044 18 H 4.886103 4.232316 2.789057 2.135784 3.467673 19 H 4.574608 3.466948 2.138101 2.778980 4.232256 6 7 8 9 10 6 C 0.000000 7 H 4.855236 0.000000 8 H 2.164658 4.696904 0.000000 9 H 3.411265 2.483633 2.493371 0.000000 10 C 4.203971 1.080034 4.514360 2.668783 0.000000 11 C 3.658755 4.055969 5.262150 4.664071 2.975944 12 H 2.167236 5.607458 4.296881 4.908715 4.668929 13 H 1.084440 5.909262 2.494117 4.306609 5.277355 14 H 4.021767 5.136521 5.889280 5.604567 4.056506 15 O 4.401617 3.648736 4.617025 3.114186 3.441048 16 O 2.483012 4.776193 3.738820 3.717784 4.085617 17 S 3.136074 4.032639 3.525090 2.797128 3.636292 18 H 4.575675 3.774621 5.947182 4.959196 2.746630 19 H 4.901968 1.800986 5.488846 3.747671 1.079601 11 12 13 14 15 11 C 0.000000 12 H 2.688189 0.000000 13 H 4.507393 2.513262 0.000000 14 H 1.080622 2.505385 4.681876 0.000000 15 O 4.451955 4.694824 5.295009 5.197010 0.000000 16 O 3.439719 2.297530 3.155618 3.790560 2.633763 17 S 4.105234 3.630547 3.939211 4.739787 1.426314 18 H 1.081562 3.767744 5.483404 1.803818 4.731221 19 H 2.745448 4.965464 5.958890 3.774775 4.060814 16 17 18 19 16 O 0.000000 17 S 1.471497 0.000000 18 H 4.266089 4.682379 0.000000 19 H 4.646894 4.380850 2.141665 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 0.217527 1.282670 1.585651 2 6 0 0.270055 -0.097560 1.456772 3 6 0 -0.776394 -0.800215 0.682251 4 6 0 -1.419595 0.004382 -0.390136 5 6 0 -0.903398 1.392001 -0.535962 6 6 0 -0.393870 2.055902 0.577428 7 1 0 -0.648223 -2.652275 1.735742 8 1 0 0.747936 1.783432 2.396160 9 1 0 0.820616 -0.699519 2.180364 10 6 0 -1.117663 -2.067741 0.958298 11 6 0 -2.404989 -0.445551 -1.178881 12 1 0 -1.195337 1.941615 -1.432920 13 1 0 -0.329762 3.138196 0.600664 14 1 0 -2.860504 0.145542 -1.960456 15 8 0 1.882688 -1.511782 -0.632177 16 8 0 0.795171 0.815143 -1.214790 17 16 0 1.619881 -0.123471 -0.437511 18 1 0 -2.824840 -1.439127 -1.099461 19 1 0 -1.880891 -2.612535 0.423301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953715 1.1016757 0.9365184 ********************************************************************** 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 -- -1.16842 -1.10719 -1.07132 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84809 -0.77212 -0.74854 -0.71659 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60119 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17306 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10719 -1.07132 -1.01435 -0.99006 1 1 C 1S 0.09748 -0.28304 -0.16296 0.39602 -0.11293 2 1PX -0.00430 0.03997 0.03125 -0.01927 -0.03159 3 1PY -0.03261 0.04336 0.03445 0.00730 0.12228 4 1PZ -0.03771 0.08729 0.03376 -0.06430 -0.04834 5 2 C 1S 0.13610 -0.25192 -0.18789 0.16746 -0.33900 6 1PX -0.00150 0.06302 0.05363 0.03945 0.04870 7 1PY 0.01139 -0.07126 -0.01118 0.16972 0.05825 8 1PZ -0.05513 0.04925 0.02277 0.03357 0.00312 9 3 C 1S 0.12205 -0.26233 -0.25378 -0.26368 -0.35629 10 1PX 0.03359 -0.00496 0.00986 0.11120 -0.06786 11 1PY 0.03007 -0.07157 -0.01766 0.11331 0.12601 12 1PZ -0.01255 0.01807 0.00648 0.07668 -0.13457 13 4 C 1S 0.09643 -0.29670 -0.24430 -0.34325 0.25807 14 1PX 0.03862 -0.04826 0.00090 0.09987 -0.08170 15 1PY 0.00440 -0.03577 0.00903 0.13125 0.13772 16 1PZ 0.01846 -0.03500 -0.02843 0.05449 -0.14816 17 5 C 1S 0.08533 -0.30687 -0.16307 0.07351 0.37939 18 1PX 0.02477 -0.03348 0.03788 0.08474 -0.03940 19 1PY -0.03189 0.05141 0.02828 0.11762 -0.01500 20 1PZ 0.02666 -0.07935 -0.05411 0.10506 0.00061 21 6 C 1S 0.07803 -0.28540 -0.14946 0.33854 0.18685 22 1PX 0.00904 -0.00755 0.01285 0.05062 -0.06063 23 1PY -0.04381 0.11363 0.05612 -0.06453 -0.01343 24 1PZ -0.00471 0.01954 -0.00358 0.05450 -0.11477 25 7 H 1S 0.01453 -0.03217 -0.04942 -0.09147 -0.15500 26 8 H 1S 0.02571 -0.08307 -0.04977 0.15432 -0.04953 27 9 H 1S 0.04511 -0.06918 -0.06750 0.04976 -0.16007 28 10 C 1S 0.04179 -0.10385 -0.14569 -0.28324 -0.36016 29 1PX 0.01342 -0.01278 -0.01494 0.00346 -0.05878 30 1PY 0.02796 -0.06514 -0.07021 -0.08495 -0.10811 31 1PZ -0.00763 0.01557 0.01751 0.04938 -0.00806 32 11 C 1S 0.02796 -0.12918 -0.14398 -0.36942 0.27120 33 1PX 0.01888 -0.05782 -0.04948 -0.08632 0.05893 34 1PY 0.00558 -0.02879 -0.01938 -0.01330 0.08017 35 1PZ 0.01252 -0.04592 -0.04696 -0.07876 0.02175 36 12 H 1S 0.02076 -0.09667 -0.05226 0.00664 0.17540 37 13 H 1S 0.01823 -0.08181 -0.04336 0.12601 0.07649 38 14 H 1S 0.00801 -0.04389 -0.04802 -0.13014 0.12840 39 15 O 1S 0.47364 0.42966 -0.33880 0.05213 0.09463 40 1PX -0.07177 -0.01581 0.00628 0.00253 0.00488 41 1PY 0.25716 0.15233 -0.07583 0.01189 0.02035 42 1PZ 0.02071 0.02008 -0.03886 0.01027 -0.00905 43 16 O 1S 0.37410 -0.27270 0.59724 -0.10079 0.01963 44 1PX 0.09385 0.01976 0.13295 -0.02325 -0.05900 45 1PY -0.16063 0.01287 -0.12038 0.03725 0.02318 46 1PZ 0.11542 -0.08208 0.09268 0.00980 0.00276 47 17 S 1S 0.61125 0.09346 0.11890 -0.00069 -0.01376 48 1PX -0.10435 0.14108 -0.14516 0.02201 0.02973 49 1PY -0.13453 -0.27109 0.30298 -0.02926 -0.03422 50 1PZ -0.12870 -0.01759 -0.14966 0.05174 -0.03983 51 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 52 1D+1 0.02006 -0.00938 0.03633 -0.00884 0.00191 53 1D-1 -0.01506 0.02117 -0.04638 0.00978 0.00683 54 1D+2 -0.05955 -0.04308 0.01939 -0.00413 -0.00795 55 1D-2 -0.05832 -0.00220 -0.02865 0.00223 -0.00450 56 18 H 1S 0.00938 -0.04275 -0.05451 -0.15695 0.07423 57 19 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11569 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84809 -0.77212 -0.74854 -0.71659 1 1 C 1S 0.29882 0.26221 -0.04301 -0.15151 0.21145 2 1PX 0.07639 -0.01640 0.08184 -0.01038 0.11088 3 1PY -0.13498 0.25073 -0.19093 -0.00722 -0.01528 4 1PZ 0.09300 -0.02092 0.09140 -0.08064 0.13660 5 2 C 1S 0.26475 -0.26037 0.27558 0.04579 -0.13658 6 1PX 0.06626 0.04458 0.12059 0.05999 0.12153 7 1PY 0.15821 0.10308 -0.05344 -0.10343 0.22548 8 1PZ 0.07080 0.06084 0.16306 -0.06813 0.08529 9 3 C 1S -0.14364 -0.12561 -0.21663 -0.03472 -0.20505 10 1PX 0.04427 -0.13586 0.14315 0.08772 -0.13454 11 1PY 0.15773 -0.24432 -0.14892 -0.02414 -0.07241 12 1PZ -0.02114 0.00195 0.22558 0.04796 -0.10413 13 4 C 1S 0.11453 -0.15043 -0.23552 -0.10147 0.18765 14 1PX -0.15805 -0.17228 -0.10638 -0.04907 0.04398 15 1PY -0.10551 -0.14101 0.17724 0.00789 0.17910 16 1PZ -0.11535 -0.08511 -0.21667 -0.03611 -0.06264 17 5 C 1S -0.33543 -0.18361 0.25070 0.03585 0.13538 18 1PX -0.05839 0.05454 -0.02298 -0.03263 -0.13173 19 1PY -0.12473 0.14165 0.12686 0.11890 -0.20564 20 1PZ -0.05993 0.06648 -0.16670 0.07624 -0.11326 21 6 C 1S -0.24218 0.32341 -0.10588 0.11439 -0.23693 22 1PX 0.09565 0.09886 -0.06963 -0.05351 0.02405 23 1PY -0.02698 0.08054 0.00931 0.05521 -0.13169 24 1PZ 0.19829 0.16185 -0.17873 -0.08837 0.07239 25 7 H 1S -0.13802 0.15015 0.18451 0.01920 0.16158 26 8 H 1S 0.15836 0.17146 -0.00713 -0.11077 0.18938 27 9 H 1S 0.11425 -0.11200 0.24349 0.04733 -0.06643 28 10 C 1S -0.31332 0.32630 0.18664 -0.00418 0.24493 29 1PX -0.01844 -0.05542 0.03894 0.02794 -0.09321 30 1PY -0.03380 -0.06699 -0.13314 -0.01891 -0.20254 31 1PZ 0.00026 -0.01790 0.10709 0.02074 0.00353 32 11 C 1S 0.37683 0.25401 0.17505 0.10570 -0.22438 33 1PX 0.01632 -0.06093 -0.11021 -0.06735 0.15779 34 1PY 0.00807 -0.06976 0.04455 -0.01533 0.12656 35 1PZ 0.01200 -0.02092 -0.14257 -0.05518 0.09125 36 12 H 1S -0.14879 -0.07831 0.24037 0.01707 0.07500 37 13 H 1S -0.11859 0.19701 -0.04709 0.08135 -0.18727 38 14 H 1S 0.16670 0.11901 0.18435 0.08554 -0.14791 39 15 O 1S -0.05658 0.04160 0.08318 -0.46901 -0.14905 40 1PX 0.00089 0.01636 0.00745 -0.04826 -0.00594 41 1PY 0.00395 0.00393 -0.03587 0.22344 0.09509 42 1PZ 0.00643 -0.01891 0.01488 0.05227 0.00176 43 16 O 1S -0.05035 0.05062 0.13592 -0.46267 -0.15588 44 1PX 0.06759 0.08121 -0.09714 0.18354 0.01975 45 1PY -0.04202 0.00059 0.08559 -0.16098 -0.08155 46 1PZ -0.00738 -0.02126 -0.03067 0.16085 0.04599 47 17 S 1S 0.04861 -0.00908 -0.07787 0.48628 0.16509 48 1PX -0.00662 0.04609 0.00322 -0.00167 0.02103 49 1PY 0.02470 0.02003 -0.01870 0.05943 0.01556 50 1PZ 0.02894 -0.06760 0.04455 0.06961 -0.00787 51 1D 0 0.00808 -0.00215 0.00033 0.00771 0.00094 52 1D+1 -0.00059 0.00779 -0.00485 -0.00259 0.00358 53 1D-1 -0.00380 -0.00578 0.00430 -0.00638 0.00474 54 1D+2 0.00293 -0.01172 -0.00242 0.00998 0.00393 55 1D-2 0.00062 -0.00756 0.00102 0.00606 -0.00179 56 18 H 1S 0.16066 0.17274 0.08385 0.07088 -0.19841 57 19 H 1S -0.12194 0.20296 0.08705 -0.00997 0.20651 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60119 -0.58670 -0.54654 1 1 C 1S 0.02568 -0.00248 0.16634 0.06184 0.01401 2 1PX 0.13857 -0.17860 0.07035 -0.10997 -0.13508 3 1PY 0.20482 0.20141 0.15735 -0.16880 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36 37 38 39 40 36 12 H 1S 0.85682 37 13 H 1S 0.00000 0.83328 38 14 H 1S 0.00000 0.00000 0.84340 39 15 O 1S 0.00000 0.00000 0.00000 1.87500 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59891 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.44886 42 1PZ 0.00000 1.68966 43 16 O 1S 0.00000 0.00000 1.88943 44 1PX 0.00000 0.00000 0.00000 1.51494 45 1PY 0.00000 0.00000 0.00000 0.00000 1.55291 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 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 1PZ 1.65355 47 17 S 1S 0.00000 1.88224 48 1PX 0.00000 0.00000 0.81783 49 1PY 0.00000 0.00000 0.00000 0.79129 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.86873 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.06629 52 1D+1 0.00000 0.02974 53 1D-1 0.00000 0.00000 0.09140 54 1D+2 0.00000 0.00000 0.00000 0.12369 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.15886 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83887 57 19 H 1S 0.00000 0.84105 Gross orbital populations: 1 1 1 C 1S 1.10802 2 1PX 0.94281 3 1PY 0.97485 4 1PZ 0.98002 5 2 C 1S 1.12057 6 1PX 1.08887 7 1PY 1.02307 8 1PZ 1.11323 9 3 C 1S 1.08381 10 1PX 0.94745 11 1PY 0.95044 12 1PZ 0.94873 13 4 C 1S 1.10025 14 1PX 0.97744 15 1PY 0.96961 16 1PZ 0.97455 17 5 C 1S 1.12765 18 1PX 0.80899 19 1PY 0.95528 20 1PZ 0.98541 21 6 C 1S 1.10374 22 1PX 1.13446 23 1PY 1.08361 24 1PZ 1.01792 25 7 H 1S 0.83899 26 8 H 1S 0.86339 27 9 H 1S 0.83224 28 10 C 1S 1.12163 29 1PX 1.09719 30 1PY 1.03472 31 1PZ 1.10446 32 11 C 1S 1.12366 33 1PX 1.02644 34 1PY 1.12476 35 1PZ 1.04501 36 12 H 1S 0.85682 37 13 H 1S 0.83328 38 14 H 1S 0.84340 39 15 O 1S 1.87500 40 1PX 1.59891 41 1PY 1.44886 42 1PZ 1.68966 43 16 O 1S 1.88943 44 1PX 1.51494 45 1PY 1.55291 46 1PZ 1.65355 47 17 S 1S 1.88224 48 1PX 0.81783 49 1PY 0.79129 50 1PZ 0.86873 51 1D 0 0.06629 52 1D+1 0.02974 53 1D-1 0.09140 54 1D+2 0.12369 55 1D-2 0.15886 56 18 H 1S 0.83887 57 19 H 1S 0.84105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005696 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345748 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930426 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021845 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877326 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339726 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838988 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863391 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832237 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358009 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319866 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856822 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833281 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.612420 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610831 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830061 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838875 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.841049 Mulliken charges: 1 1 C -0.005696 2 C -0.345748 3 C 0.069574 4 C -0.021845 5 C 0.122674 6 C -0.339726 7 H 0.161012 8 H 0.136609 9 H 0.167763 10 C -0.358009 11 C -0.319866 12 H 0.143178 13 H 0.166719 14 H 0.156597 15 O -0.612420 16 O -0.610831 17 S 1.169939 18 H 0.161125 19 H 0.158951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130913 2 C -0.177985 3 C 0.069574 4 C -0.021845 5 C 0.265852 6 C -0.173008 10 C -0.038046 11 C -0.002144 15 O -0.612420 16 O -0.610831 17 S 1.169939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6146 Y= 1.0776 Z= 1.4843 Tot= 1.9345 N-N= 3.495551538362D+02 E-N=-6.274442069903D+02 KE=-3.453929748464D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168419 -0.927398 2 O -1.107190 -1.027372 3 O -1.071318 -0.931051 4 O -1.014352 -1.021960 5 O -0.990057 -1.003306 6 O -0.899027 -0.909163 7 O -0.848093 -0.862472 8 O -0.772120 -0.773510 9 O -0.748540 -0.638192 10 O -0.716587 -0.719281 11 O -0.633574 -0.629358 12 O -0.607319 -0.580557 13 O -0.601194 -0.604319 14 O -0.586703 -0.497718 15 O -0.546538 -0.405653 16 O -0.539326 -0.464960 17 O -0.525069 -0.511765 18 O -0.518668 -0.434591 19 O -0.510339 -0.528875 20 O -0.490992 -0.485156 21 O -0.471882 -0.380362 22 O -0.454003 -0.435152 23 O -0.443483 -0.394767 24 O -0.433308 -0.382207 25 O -0.426180 -0.355349 26 O -0.402669 -0.386103 27 O -0.369121 -0.361199 28 O -0.350104 -0.281323 29 O -0.307689 -0.336527 30 V -0.030767 -0.282010 31 V -0.015046 -0.177730 32 V 0.022359 -0.140809 33 V 0.028397 -0.244995 34 V 0.044688 -0.247405 35 V 0.084181 -0.212026 36 V 0.101586 -0.068013 37 V 0.133940 -0.221187 38 V 0.138735 -0.224530 39 V 0.152073 -0.239700 40 V 0.166335 -0.180805 41 V 0.173060 -0.214216 42 V 0.188413 -0.249065 43 V 0.195938 -0.212933 44 V 0.208031 -0.210082 45 V 0.209871 -0.233999 46 V 0.211694 -0.217184 47 V 0.214691 -0.225435 48 V 0.219738 -0.241860 49 V 0.222780 -0.243513 50 V 0.227006 -0.244665 51 V 0.228415 -0.232245 52 V 0.238944 -0.253140 53 V 0.275051 -0.067954 54 V 0.285035 -0.126672 55 V 0.290435 -0.107158 56 V 0.297714 -0.108779 57 V 0.326598 -0.045359 Total kinetic energy from orbitals=-3.453929748464D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C8H8O2S1|EO1013|16-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.1701813841,-1.2798604 291,1.6025646031|C,-0.2221421767,0.1003653658,1.4734086879|C,0.8246172 402,0.8024389054,0.6987820859|C,1.4675252538,-0.0026334586,-0.37342469 09|C,0.9507671959,-1.3900707756,-0.5189905585|C,0.4409333512,-2.053542 2254,0.5945156045|H,0.6971673519,2.6547615233,1.7518997627|H,-0.700819 783,-1.780245052,2.4131561897|H,-0.7724816605,0.7026930803,2.196863315 4|C,1.1663944843,2.0698815325,0.9745870905|C,2.4531279367,0.4467410247 ,-1.1622269388|H,1.242510909,-1.9399829418,-1.4158296849|H,0.376383411 7,-3.1358051951,0.6179649212|H,2.9084273095,-0.144693492,-1.9436693619 |O,-1.8341317175,1.5148278017,-0.6158738384|O,-0.7475448993,-0.8126560 346,-1.1979879819|S,-1.5718970675,0.1264482875,-0.420922711|H,2.873380 9383,1.4401617775,-1.0829913781|H,1.929860816,2.6142579558,0.439505823 4||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=7.880e-009|RMS F=4.092e-006|Dipole=0.2416299,-0.423939,0.584055|PG=C01 [X(C8H8O2S1)]| |@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 19:17:06 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\endo\ts_endo_final_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1701813841,-1.2798604291,1.6025646031 C,0,-0.2221421767,0.1003653658,1.4734086879 C,0,0.8246172402,0.8024389054,0.6987820859 C,0,1.4675252538,-0.0026334586,-0.3734246909 C,0,0.9507671959,-1.3900707756,-0.5189905585 C,0,0.4409333512,-2.0535422254,0.5945156045 H,0,0.6971673519,2.6547615233,1.7518997627 H,0,-0.700819783,-1.780245052,2.4131561897 H,0,-0.7724816605,0.7026930803,2.1968633154 C,0,1.1663944843,2.0698815325,0.9745870905 C,0,2.4531279367,0.4467410247,-1.1622269388 H,0,1.242510909,-1.9399829418,-1.4158296849 H,0,0.3763834117,-3.1358051951,0.6179649212 H,0,2.9084273095,-0.144693492,-1.9436693619 O,0,-1.8341317175,1.5148278017,-0.6158738384 O,0,-0.7475448993,-0.8126560346,-1.1979879819 S,0,-1.5718970675,0.1264482875,-0.420922711 H,0,2.8733809383,1.4401617775,-1.0829913781 H,0,1.929860816,2.6142579558,0.4395058234 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3928 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.918 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.08 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7092 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5012 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3776 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6311 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4454 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2539 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2478 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4012 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3445 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.1698 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.1189 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7073 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5489 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2147 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 93.5228 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.9721 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 95.872 calculate D2E/DX2 analytically ! ! A18 A(12,5,16) 95.5923 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9568 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.4202 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.9614 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.2967 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 123.6917 calculate D2E/DX2 analytically ! ! A24 A(7,10,19) 113.0093 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.5075 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.4152 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 113.0772 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 120.0814 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.6958 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.1568 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.2333 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 159.2546 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.6447 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2895 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -172.0574 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 171.3828 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.6149 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 27.2993 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -151.7943 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -174.1797 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.7267 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7148 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.5658 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.7887 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.5081 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.1429 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 179.4497 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 179.8385 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 0.431 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -29.3079 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 167.6084 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) 69.4769 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 149.9994 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -13.0843 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,16) -111.2158 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5282 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 0.3502 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.2291 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -178.8925 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 30.465 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -158.8194 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.1004 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.6152 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) -66.9646 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,13) 103.7509 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,17) -55.9917 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,17) 64.2094 calculate D2E/DX2 analytically ! ! D39 D(12,5,16,17) -173.7933 calculate D2E/DX2 analytically ! ! D40 D(5,16,17,15) 105.6885 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170181 -1.279860 1.602565 2 6 0 -0.222142 0.100365 1.473409 3 6 0 0.824617 0.802439 0.698782 4 6 0 1.467525 -0.002633 -0.373425 5 6 0 0.950767 -1.390071 -0.518991 6 6 0 0.440933 -2.053542 0.594516 7 1 0 0.697167 2.654762 1.751900 8 1 0 -0.700820 -1.780245 2.413156 9 1 0 -0.772482 0.702693 2.196863 10 6 0 1.166394 2.069882 0.974587 11 6 0 2.453128 0.446741 -1.162227 12 1 0 1.242511 -1.939983 -1.415830 13 1 0 0.376383 -3.135805 0.617965 14 1 0 2.908427 -0.144693 -1.943669 15 8 0 -1.834132 1.514828 -0.615874 16 8 0 -0.747545 -0.812656 -1.197988 17 16 0 -1.571897 0.126448 -0.420923 18 1 0 2.873381 1.440162 -1.082991 19 1 0 1.929861 2.614258 0.439506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387229 0.000000 3 C 2.478390 1.479412 0.000000 4 C 2.866692 2.505270 1.486977 0.000000 5 C 2.402013 2.750776 2.511172 1.487686 0.000000 6 C 1.410038 2.418975 2.883524 2.489383 1.392846 7 H 4.031854 2.729034 2.134572 3.488869 4.645635 8 H 1.090422 2.156143 3.454894 3.953057 3.387840 9 H 2.155568 1.090440 2.192013 3.481594 3.837331 10 C 3.660814 2.460864 1.341376 2.490609 3.774724 11 C 4.184134 3.771422 2.498384 1.339985 2.458601 12 H 3.397376 3.828306 3.488136 2.211462 1.091713 13 H 2.170876 3.400414 3.964494 3.462688 2.161058 14 H 4.831378 4.640791 3.495980 2.135895 2.722702 15 O 3.937065 2.994047 3.050371 3.641759 4.025355 16 O 2.897365 2.871588 2.945838 2.498515 1.917996 17 S 2.834962 2.326158 2.730198 3.042533 2.945044 18 H 4.886103 4.232316 2.789057 2.135784 3.467673 19 H 4.574608 3.466948 2.138101 2.778980 4.232256 6 7 8 9 10 6 C 0.000000 7 H 4.855236 0.000000 8 H 2.164658 4.696904 0.000000 9 H 3.411265 2.483633 2.493371 0.000000 10 C 4.203971 1.080034 4.514360 2.668783 0.000000 11 C 3.658755 4.055969 5.262150 4.664071 2.975944 12 H 2.167236 5.607458 4.296881 4.908715 4.668929 13 H 1.084440 5.909262 2.494117 4.306609 5.277355 14 H 4.021767 5.136521 5.889280 5.604567 4.056506 15 O 4.401617 3.648736 4.617025 3.114186 3.441048 16 O 2.483012 4.776193 3.738820 3.717784 4.085617 17 S 3.136074 4.032639 3.525090 2.797128 3.636292 18 H 4.575675 3.774621 5.947182 4.959196 2.746630 19 H 4.901968 1.800986 5.488846 3.747671 1.079601 11 12 13 14 15 11 C 0.000000 12 H 2.688189 0.000000 13 H 4.507393 2.513262 0.000000 14 H 1.080622 2.505385 4.681876 0.000000 15 O 4.451955 4.694824 5.295009 5.197010 0.000000 16 O 3.439719 2.297530 3.155618 3.790560 2.633763 17 S 4.105234 3.630547 3.939211 4.739787 1.426314 18 H 1.081562 3.767744 5.483404 1.803818 4.731221 19 H 2.745448 4.965464 5.958890 3.774775 4.060814 16 17 18 19 16 O 0.000000 17 S 1.471497 0.000000 18 H 4.266089 4.682379 0.000000 19 H 4.646894 4.380850 2.141665 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 0.217527 1.282670 1.585651 2 6 0 0.270055 -0.097560 1.456772 3 6 0 -0.776394 -0.800215 0.682251 4 6 0 -1.419595 0.004382 -0.390136 5 6 0 -0.903398 1.392001 -0.535962 6 6 0 -0.393870 2.055902 0.577428 7 1 0 -0.648223 -2.652275 1.735742 8 1 0 0.747936 1.783432 2.396160 9 1 0 0.820616 -0.699519 2.180364 10 6 0 -1.117663 -2.067741 0.958298 11 6 0 -2.404989 -0.445551 -1.178881 12 1 0 -1.195337 1.941615 -1.432920 13 1 0 -0.329762 3.138196 0.600664 14 1 0 -2.860504 0.145542 -1.960456 15 8 0 1.882688 -1.511782 -0.632177 16 8 0 0.795171 0.815143 -1.214790 17 16 0 1.619881 -0.123471 -0.437511 18 1 0 -2.824840 -1.439127 -1.099461 19 1 0 -1.880891 -2.612535 0.423301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953715 1.1016757 0.9365184 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.411067297892 2.423894956636 2.996445700598 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 0.510329451283 -0.184362171816 2.752899463067 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 -1.467171412969 -1.512186446095 1.289268386972 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 -2.682646074042 0.008280832089 -0.737250962372 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 -1.707174304112 2.630500150959 -1.012821896767 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 -0.744306509497 3.885091308937 1.091180730351 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 -1.224963914124 -5.012073745046 3.280077815780 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 1.413393964673 3.370198628186 4.528085442330 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 1.550740051128 -1.321900260004 4.120290793602 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 -2.112077691570 -3.907464909292 1.810921020812 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 -4.544771163078 -0.841969734503 -2.227761609243 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.258858869838 3.669121007998 -2.707827023206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.623159479867 5.930330245958 1.135089750738 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 -5.405570086768 0.275034526492 -3.704724127199 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 O15 Shell 15 SP 6 bf 39 - 42 3.557763901431 -2.856854382200 -1.194641740508 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 O16 Shell 16 SP 6 bf 43 - 46 1.502655985743 1.540396347699 -2.295620616846 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 S17 Shell 17 SPD 6 bf 47 - 55 3.061131502622 -0.233326070189 -0.826776388392 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 H18 Shell 18 S 6 bf 56 - 56 -5.338174147707 -2.719556415027 -2.077679359835 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -3.554368220283 -4.936976511009 0.799922780383 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 349.5551538362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\endo\ts_endo_final_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) = 0.953540311951E-02 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16842 -1.10719 -1.07132 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84809 -0.77212 -0.74854 -0.71659 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60119 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44348 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17306 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10719 -1.07132 -1.01435 -0.99006 1 1 C 1S 0.09748 -0.28304 -0.16296 0.39602 -0.11293 2 1PX -0.00430 0.03997 0.03125 -0.01927 -0.03159 3 1PY -0.03261 0.04336 0.03445 0.00730 0.12228 4 1PZ -0.03771 0.08729 0.03376 -0.06430 -0.04834 5 2 C 1S 0.13610 -0.25192 -0.18789 0.16746 -0.33900 6 1PX -0.00150 0.06302 0.05363 0.03945 0.04870 7 1PY 0.01139 -0.07126 -0.01118 0.16972 0.05825 8 1PZ -0.05513 0.04925 0.02277 0.03357 0.00312 9 3 C 1S 0.12205 -0.26233 -0.25378 -0.26368 -0.35629 10 1PX 0.03359 -0.00496 0.00986 0.11120 -0.06786 11 1PY 0.03007 -0.07157 -0.01766 0.11331 0.12601 12 1PZ -0.01255 0.01807 0.00648 0.07668 -0.13457 13 4 C 1S 0.09643 -0.29670 -0.24430 -0.34325 0.25807 14 1PX 0.03862 -0.04826 0.00090 0.09987 -0.08170 15 1PY 0.00440 -0.03577 0.00903 0.13125 0.13772 16 1PZ 0.01846 -0.03500 -0.02843 0.05449 -0.14816 17 5 C 1S 0.08533 -0.30687 -0.16307 0.07351 0.37939 18 1PX 0.02477 -0.03348 0.03788 0.08474 -0.03940 19 1PY -0.03189 0.05141 0.02828 0.11762 -0.01500 20 1PZ 0.02666 -0.07935 -0.05411 0.10506 0.00061 21 6 C 1S 0.07803 -0.28540 -0.14946 0.33854 0.18685 22 1PX 0.00904 -0.00755 0.01285 0.05062 -0.06063 23 1PY -0.04381 0.11363 0.05612 -0.06453 -0.01343 24 1PZ -0.00471 0.01954 -0.00358 0.05450 -0.11477 25 7 H 1S 0.01453 -0.03217 -0.04942 -0.09147 -0.15500 26 8 H 1S 0.02571 -0.08307 -0.04977 0.15432 -0.04953 27 9 H 1S 0.04511 -0.06918 -0.06750 0.04976 -0.16007 28 10 C 1S 0.04179 -0.10385 -0.14569 -0.28324 -0.36016 29 1PX 0.01342 -0.01278 -0.01494 0.00346 -0.05878 30 1PY 0.02796 -0.06514 -0.07021 -0.08495 -0.10811 31 1PZ -0.00763 0.01557 0.01751 0.04938 -0.00806 32 11 C 1S 0.02796 -0.12918 -0.14398 -0.36942 0.27120 33 1PX 0.01888 -0.05782 -0.04948 -0.08632 0.05893 34 1PY 0.00558 -0.02879 -0.01938 -0.01330 0.08017 35 1PZ 0.01252 -0.04592 -0.04696 -0.07876 0.02175 36 12 H 1S 0.02076 -0.09667 -0.05226 0.00664 0.17540 37 13 H 1S 0.01823 -0.08181 -0.04336 0.12601 0.07649 38 14 H 1S 0.00801 -0.04389 -0.04802 -0.13014 0.12840 39 15 O 1S 0.47364 0.42966 -0.33880 0.05213 0.09463 40 1PX -0.07177 -0.01581 0.00628 0.00253 0.00488 41 1PY 0.25716 0.15233 -0.07583 0.01189 0.02035 42 1PZ 0.02071 0.02008 -0.03886 0.01027 -0.00905 43 16 O 1S 0.37410 -0.27270 0.59724 -0.10079 0.01963 44 1PX 0.09385 0.01976 0.13295 -0.02325 -0.05900 45 1PY -0.16063 0.01287 -0.12038 0.03725 0.02318 46 1PZ 0.11542 -0.08208 0.09268 0.00980 0.00276 47 17 S 1S 0.61125 0.09346 0.11890 -0.00069 -0.01376 48 1PX -0.10435 0.14108 -0.14516 0.02201 0.02973 49 1PY -0.13453 -0.27109 0.30298 -0.02926 -0.03422 50 1PZ -0.12870 -0.01759 -0.14966 0.05174 -0.03983 51 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 52 1D+1 0.02006 -0.00938 0.03633 -0.00884 0.00191 53 1D-1 -0.01506 0.02117 -0.04638 0.00978 0.00683 54 1D+2 -0.05955 -0.04308 0.01939 -0.00413 -0.00795 55 1D-2 -0.05832 -0.00220 -0.02865 0.00223 -0.00450 56 18 H 1S 0.00938 -0.04275 -0.05451 -0.15695 0.07423 57 19 H 1S 0.01221 -0.03656 -0.05409 -0.13037 -0.11569 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84809 -0.77212 -0.74854 -0.71659 1 1 C 1S 0.29882 0.26221 -0.04301 -0.15151 0.21145 2 1PX 0.07639 -0.01640 0.08184 -0.01038 0.11088 3 1PY -0.13498 0.25073 -0.19093 -0.00722 -0.01528 4 1PZ 0.09300 -0.02092 0.09140 -0.08064 0.13660 5 2 C 1S 0.26475 -0.26037 0.27558 0.04579 -0.13658 6 1PX 0.06626 0.04458 0.12059 0.05999 0.12153 7 1PY 0.15821 0.10308 -0.05344 -0.10343 0.22548 8 1PZ 0.07080 0.06084 0.16306 -0.06813 0.08529 9 3 C 1S -0.14364 -0.12561 -0.21663 -0.03472 -0.20505 10 1PX 0.04427 -0.13586 0.14315 0.08772 -0.13454 11 1PY 0.15773 -0.24432 -0.14892 -0.02414 -0.07241 12 1PZ -0.02114 0.00195 0.22558 0.04796 -0.10413 13 4 C 1S 0.11453 -0.15043 -0.23552 -0.10147 0.18765 14 1PX -0.15805 -0.17228 -0.10638 -0.04907 0.04398 15 1PY -0.10551 -0.14101 0.17724 0.00789 0.17910 16 1PZ -0.11535 -0.08511 -0.21667 -0.03611 -0.06264 17 5 C 1S -0.33543 -0.18361 0.25070 0.03585 0.13538 18 1PX -0.05839 0.05454 -0.02298 -0.03263 -0.13173 19 1PY -0.12473 0.14165 0.12686 0.11890 -0.20564 20 1PZ -0.05993 0.06648 -0.16670 0.07624 -0.11326 21 6 C 1S -0.24218 0.32341 -0.10588 0.11439 -0.23693 22 1PX 0.09565 0.09886 -0.06963 -0.05351 0.02405 23 1PY -0.02698 0.08054 0.00931 0.05521 -0.13169 24 1PZ 0.19829 0.16185 -0.17873 -0.08837 0.07239 25 7 H 1S -0.13802 0.15015 0.18451 0.01920 0.16158 26 8 H 1S 0.15836 0.17146 -0.00713 -0.11077 0.18938 27 9 H 1S 0.11425 -0.11200 0.24349 0.04733 -0.06643 28 10 C 1S -0.31332 0.32630 0.18664 -0.00418 0.24493 29 1PX -0.01844 -0.05542 0.03894 0.02794 -0.09321 30 1PY -0.03380 -0.06699 -0.13314 -0.01891 -0.20254 31 1PZ 0.00026 -0.01790 0.10709 0.02074 0.00353 32 11 C 1S 0.37683 0.25401 0.17505 0.10570 -0.22438 33 1PX 0.01632 -0.06093 -0.11021 -0.06735 0.15779 34 1PY 0.00807 -0.06976 0.04455 -0.01533 0.12656 35 1PZ 0.01200 -0.02092 -0.14257 -0.05518 0.09125 36 12 H 1S -0.14879 -0.07831 0.24037 0.01707 0.07500 37 13 H 1S -0.11859 0.19701 -0.04709 0.08135 -0.18727 38 14 H 1S 0.16670 0.11901 0.18435 0.08554 -0.14791 39 15 O 1S -0.05658 0.04160 0.08318 -0.46901 -0.14905 40 1PX 0.00089 0.01636 0.00745 -0.04826 -0.00594 41 1PY 0.00395 0.00393 -0.03587 0.22344 0.09509 42 1PZ 0.00643 -0.01891 0.01488 0.05227 0.00176 43 16 O 1S -0.05035 0.05062 0.13592 -0.46267 -0.15588 44 1PX 0.06759 0.08121 -0.09714 0.18354 0.01975 45 1PY -0.04202 0.00059 0.08559 -0.16098 -0.08155 46 1PZ -0.00738 -0.02126 -0.03067 0.16085 0.04599 47 17 S 1S 0.04861 -0.00908 -0.07787 0.48628 0.16509 48 1PX -0.00662 0.04609 0.00322 -0.00167 0.02103 49 1PY 0.02470 0.02003 -0.01870 0.05943 0.01556 50 1PZ 0.02894 -0.06760 0.04455 0.06961 -0.00787 51 1D 0 0.00808 -0.00215 0.00033 0.00771 0.00094 52 1D+1 -0.00059 0.00779 -0.00485 -0.00259 0.00358 53 1D-1 -0.00380 -0.00578 0.00430 -0.00638 0.00474 54 1D+2 0.00293 -0.01172 -0.00242 0.00998 0.00393 55 1D-2 0.00062 -0.00756 0.00102 0.00606 -0.00179 56 18 H 1S 0.16066 0.17274 0.08385 0.07088 -0.19841 57 19 H 1S -0.12194 0.20296 0.08705 -0.00997 0.20651 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60119 -0.58670 -0.54654 1 1 C 1S 0.02568 -0.00248 0.16634 0.06184 0.01401 2 1PX 0.13857 -0.17860 0.07035 -0.10997 -0.13508 3 1PY 0.20482 0.20141 0.15735 -0.16880 -0.05278 4 1PZ 0.27300 -0.11683 0.09421 0.12442 -0.11947 5 2 C 1S 0.02497 -0.03193 -0.19430 -0.00645 0.01798 6 1PX 0.08844 -0.18983 -0.13258 -0.20718 -0.09513 7 1PY -0.22101 -0.18512 0.05582 0.16341 0.04555 8 1PZ 0.17324 -0.10073 -0.16676 0.14034 0.00419 9 3 C 1S 0.10776 -0.00358 0.20194 0.07736 -0.01246 10 1PX -0.01864 0.20459 0.02325 -0.15947 -0.02566 11 1PY -0.13195 0.01887 -0.13042 0.00015 0.02387 12 1PZ 0.03499 0.23208 0.02447 0.13323 0.08831 13 4 C 1S 0.10192 0.05147 -0.19260 -0.06050 0.01380 14 1PX -0.10623 -0.03447 0.17825 -0.09633 -0.11197 15 1PY -0.05220 0.28944 0.06615 0.07543 -0.03538 16 1PZ -0.09404 -0.14283 0.02823 0.15024 -0.02898 17 5 C 1S 0.01777 -0.08527 0.12956 0.10494 -0.04554 18 1PX -0.14259 -0.14209 0.02163 -0.21242 0.05812 19 1PY 0.10346 -0.26802 -0.00678 0.15050 0.01226 20 1PZ -0.22024 0.05043 -0.25296 0.11543 -0.01718 21 6 C 1S 0.05134 0.05323 -0.17618 -0.04395 0.02460 22 1PX 0.00555 0.04698 0.10245 -0.22731 0.02607 23 1PY 0.37515 -0.04638 -0.13187 -0.11003 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36 37 38 39 40 36 12 H 1S 0.85682 37 13 H 1S 0.00000 0.83328 38 14 H 1S 0.00000 0.00000 0.84340 39 15 O 1S 0.00000 0.00000 0.00000 1.87500 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59891 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.44886 42 1PZ 0.00000 1.68966 43 16 O 1S 0.00000 0.00000 1.88943 44 1PX 0.00000 0.00000 0.00000 1.51494 45 1PY 0.00000 0.00000 0.00000 0.00000 1.55291 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 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 1PZ 1.65355 47 17 S 1S 0.00000 1.88224 48 1PX 0.00000 0.00000 0.81783 49 1PY 0.00000 0.00000 0.00000 0.79129 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.86873 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.06629 52 1D+1 0.00000 0.02974 53 1D-1 0.00000 0.00000 0.09140 54 1D+2 0.00000 0.00000 0.00000 0.12369 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.15886 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83887 57 19 H 1S 0.00000 0.84105 Gross orbital populations: 1 1 1 C 1S 1.10802 2 1PX 0.94281 3 1PY 0.97485 4 1PZ 0.98002 5 2 C 1S 1.12057 6 1PX 1.08887 7 1PY 1.02307 8 1PZ 1.11323 9 3 C 1S 1.08381 10 1PX 0.94745 11 1PY 0.95044 12 1PZ 0.94873 13 4 C 1S 1.10025 14 1PX 0.97744 15 1PY 0.96961 16 1PZ 0.97455 17 5 C 1S 1.12765 18 1PX 0.80899 19 1PY 0.95528 20 1PZ 0.98541 21 6 C 1S 1.10374 22 1PX 1.13446 23 1PY 1.08361 24 1PZ 1.01792 25 7 H 1S 0.83899 26 8 H 1S 0.86339 27 9 H 1S 0.83224 28 10 C 1S 1.12163 29 1PX 1.09719 30 1PY 1.03472 31 1PZ 1.10446 32 11 C 1S 1.12366 33 1PX 1.02644 34 1PY 1.12476 35 1PZ 1.04501 36 12 H 1S 0.85682 37 13 H 1S 0.83328 38 14 H 1S 0.84340 39 15 O 1S 1.87500 40 1PX 1.59891 41 1PY 1.44886 42 1PZ 1.68966 43 16 O 1S 1.88943 44 1PX 1.51494 45 1PY 1.55291 46 1PZ 1.65355 47 17 S 1S 1.88224 48 1PX 0.81783 49 1PY 0.79129 50 1PZ 0.86873 51 1D 0 0.06629 52 1D+1 0.02974 53 1D-1 0.09140 54 1D+2 0.12369 55 1D-2 0.15886 56 18 H 1S 0.83887 57 19 H 1S 0.84105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005696 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345748 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930425 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021845 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877326 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339726 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838988 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863391 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832237 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358009 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319866 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856822 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833281 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.612420 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610831 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830061 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838875 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.841049 Mulliken charges: 1 1 C -0.005696 2 C -0.345748 3 C 0.069575 4 C -0.021845 5 C 0.122674 6 C -0.339726 7 H 0.161012 8 H 0.136609 9 H 0.167763 10 C -0.358009 11 C -0.319866 12 H 0.143178 13 H 0.166719 14 H 0.156597 15 O -0.612420 16 O -0.610831 17 S 1.169939 18 H 0.161125 19 H 0.158951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130913 2 C -0.177985 3 C 0.069575 4 C -0.021845 5 C 0.265852 6 C -0.173008 10 C -0.038046 11 C -0.002144 15 O -0.612420 16 O -0.610831 17 S 1.169939 APT charges: 1 1 C 0.315899 2 C -0.604617 3 C 0.124487 4 C -0.021310 5 C 0.317421 6 C -0.749167 7 H 0.213619 8 H 0.156108 9 H 0.180120 10 C -0.441878 11 C -0.384192 12 H 0.142633 13 H 0.217121 14 H 0.211955 15 O -0.678025 16 O -0.518508 17 S 1.197244 18 H 0.162696 19 H 0.158398 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472006 2 C -0.424497 3 C 0.124487 4 C -0.021310 5 C 0.460054 6 C -0.532045 10 C -0.069861 11 C -0.009541 15 O -0.678025 16 O -0.518508 17 S 1.197244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6146 Y= 1.0776 Z= 1.4843 Tot= 1.9345 N-N= 3.495551538362D+02 E-N=-6.274442069887D+02 KE=-3.453929748376D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168419 -0.927398 2 O -1.107190 -1.027372 3 O -1.071318 -0.931051 4 O -1.014352 -1.021960 5 O -0.990057 -1.003306 6 O -0.899027 -0.909163 7 O -0.848093 -0.862472 8 O -0.772120 -0.773510 9 O -0.748540 -0.638192 10 O -0.716587 -0.719281 11 O -0.633574 -0.629358 12 O -0.607319 -0.580557 13 O -0.601194 -0.604319 14 O -0.586703 -0.497718 15 O -0.546538 -0.405653 16 O -0.539326 -0.464960 17 O -0.525069 -0.511765 18 O -0.518668 -0.434591 19 O -0.510339 -0.528875 20 O -0.490992 -0.485156 21 O -0.471882 -0.380362 22 O -0.454003 -0.435152 23 O -0.443483 -0.394767 24 O -0.433308 -0.382207 25 O -0.426180 -0.355349 26 O -0.402669 -0.386103 27 O -0.369121 -0.361199 28 O -0.350104 -0.281323 29 O -0.307689 -0.336527 30 V -0.030767 -0.282010 31 V -0.015046 -0.177730 32 V 0.022359 -0.140809 33 V 0.028397 -0.244995 34 V 0.044688 -0.247405 35 V 0.084181 -0.212026 36 V 0.101586 -0.068013 37 V 0.133940 -0.221187 38 V 0.138735 -0.224530 39 V 0.152073 -0.239700 40 V 0.166335 -0.180805 41 V 0.173060 -0.214216 42 V 0.188413 -0.249065 43 V 0.195938 -0.212933 44 V 0.208031 -0.210082 45 V 0.209871 -0.233999 46 V 0.211694 -0.217184 47 V 0.214691 -0.225435 48 V 0.219738 -0.241860 49 V 0.222780 -0.243513 50 V 0.227006 -0.244665 51 V 0.228415 -0.232245 52 V 0.238944 -0.253140 53 V 0.275051 -0.067954 54 V 0.285035 -0.126672 55 V 0.290435 -0.107158 56 V 0.297714 -0.108779 57 V 0.326598 -0.045359 Total kinetic energy from orbitals=-3.453929748376D+01 Exact polarizability: 93.818 -11.179 130.093 19.080 -6.232 92.226 Approx polarizability: 69.718 -17.883 123.320 17.782 -5.516 75.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.5877 -1.7470 -1.5425 -0.0601 0.0294 0.3665 Low frequencies --- 2.1714 53.3764 97.5937 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9028364 14.0331648 46.6037329 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.5877 53.3764 97.5937 Red. masses -- 9.3121 4.0844 6.4760 Frc consts -- 1.2778 0.0069 0.0363 IR Inten -- 36.8089 0.2379 1.9930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.05 0.04 -0.01 0.03 -0.07 0.11 0.02 2 6 0.24 -0.05 -0.29 0.05 -0.01 0.01 -0.02 0.11 0.07 3 6 0.01 -0.02 0.00 -0.01 0.01 0.07 0.11 0.02 -0.01 4 6 0.02 -0.04 -0.02 0.07 -0.04 -0.02 0.06 0.00 0.00 5 6 0.45 -0.19 -0.24 -0.02 0.00 0.06 0.02 0.01 -0.03 6 6 0.07 -0.02 0.07 -0.02 -0.01 0.07 -0.05 0.06 -0.03 7 1 0.01 -0.01 0.00 -0.21 0.12 0.28 0.38 -0.05 -0.17 8 1 -0.22 -0.06 0.16 0.07 -0.02 0.01 -0.13 0.16 0.03 9 1 0.11 0.02 -0.13 0.08 -0.02 -0.03 -0.04 0.16 0.13 10 6 -0.01 0.00 0.02 -0.15 0.08 0.21 0.32 -0.06 -0.14 11 6 -0.02 0.02 0.01 0.25 -0.14 -0.19 0.07 -0.05 0.02 12 1 0.31 -0.08 -0.14 -0.06 0.03 0.08 0.03 -0.03 -0.06 13 1 -0.28 -0.01 0.07 -0.07 -0.01 0.10 -0.07 0.07 -0.07 14 1 0.03 0.00 -0.03 0.32 -0.17 -0.25 0.04 -0.07 0.01 15 8 -0.04 0.01 -0.01 -0.13 0.00 -0.14 -0.41 -0.12 -0.07 16 8 -0.36 0.13 0.14 0.00 0.09 0.02 0.10 0.09 0.08 17 16 -0.07 0.02 0.13 -0.02 0.01 -0.04 -0.03 -0.06 0.05 18 1 -0.11 0.06 0.09 0.35 -0.19 -0.28 0.10 -0.06 0.04 19 1 -0.05 0.01 0.06 -0.21 0.10 0.28 0.45 -0.16 -0.24 4 5 6 A A A Frequencies -- 146.6554 181.2222 222.1653 Red. masses -- 6.8151 10.3167 5.5502 Frc consts -- 0.0864 0.1996 0.1614 IR Inten -- 5.2110 0.3198 14.9191 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.04 -0.12 0.16 0.09 -0.03 -0.02 0.09 2 6 0.06 0.01 0.00 -0.11 0.14 0.15 -0.22 -0.03 0.28 3 6 0.04 0.04 -0.01 -0.02 0.10 0.08 -0.06 -0.05 0.12 4 6 0.01 0.07 0.03 0.01 0.07 0.04 0.08 -0.05 0.04 5 6 -0.04 0.09 0.12 0.04 0.06 0.00 0.22 -0.10 -0.07 6 6 0.08 0.05 0.10 -0.03 0.12 0.01 0.22 -0.05 -0.09 7 1 0.21 -0.07 -0.21 0.11 0.05 -0.02 -0.15 -0.11 0.04 8 1 0.18 -0.04 0.03 -0.20 0.18 0.12 -0.07 0.00 0.10 9 1 0.07 -0.03 -0.04 -0.18 0.20 0.24 -0.30 -0.02 0.34 10 6 0.14 -0.02 -0.13 0.12 0.04 -0.03 -0.03 -0.10 -0.01 11 6 0.20 0.00 -0.17 0.11 0.03 -0.06 0.06 0.00 0.04 12 1 -0.12 0.16 0.19 0.07 0.04 -0.02 0.19 -0.12 -0.08 13 1 0.10 0.04 0.13 -0.04 0.12 -0.03 0.38 -0.06 -0.21 14 1 0.24 0.01 -0.18 0.18 0.00 -0.12 0.17 -0.02 -0.03 15 8 0.00 -0.03 0.33 0.39 -0.03 -0.39 -0.05 0.11 -0.04 16 8 -0.25 -0.14 -0.13 -0.14 -0.14 0.12 -0.04 0.03 -0.16 17 16 -0.14 -0.01 -0.08 -0.14 -0.21 0.03 -0.05 0.10 -0.05 18 1 0.32 -0.06 -0.32 0.13 0.02 -0.09 -0.07 0.06 0.13 19 1 0.16 -0.01 -0.17 0.23 -0.02 -0.13 0.11 -0.12 -0.20 7 8 9 A A A Frequencies -- 252.8170 296.5835 327.8639 Red. masses -- 4.6254 11.4363 3.0747 Frc consts -- 0.1742 0.5927 0.1947 IR Inten -- 13.8931 40.5902 16.4051 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 0.13 -0.01 -0.11 0.02 -0.04 -0.03 2 6 -0.02 -0.02 -0.03 -0.03 -0.02 0.01 -0.01 -0.03 -0.04 3 6 -0.10 0.01 0.03 -0.02 -0.02 0.01 -0.02 -0.06 -0.02 4 6 -0.13 0.01 0.05 0.03 -0.01 -0.02 -0.01 -0.05 -0.02 5 6 -0.13 0.00 0.03 0.01 0.00 -0.05 -0.03 -0.03 0.01 6 6 0.18 0.01 -0.12 0.07 0.00 -0.07 0.02 -0.03 -0.03 7 1 0.07 -0.11 -0.20 -0.10 -0.06 -0.04 0.32 0.15 0.26 8 1 0.47 -0.01 -0.30 0.29 -0.01 -0.22 0.05 -0.05 -0.04 9 1 -0.10 -0.04 0.03 -0.02 -0.02 0.00 0.00 -0.03 -0.04 10 6 0.00 -0.04 -0.10 -0.04 -0.03 -0.06 0.16 -0.06 0.20 11 6 0.00 -0.11 -0.05 0.00 -0.15 0.10 -0.04 0.19 -0.12 12 1 -0.21 -0.01 0.05 -0.11 0.00 -0.01 -0.04 -0.03 0.02 13 1 0.38 0.01 -0.24 0.13 0.00 -0.10 0.06 -0.03 -0.04 14 1 0.02 -0.18 -0.11 -0.11 -0.27 0.07 0.10 0.40 -0.06 15 8 -0.02 0.07 -0.10 0.20 -0.04 0.21 0.02 0.03 -0.01 16 8 -0.04 -0.03 0.08 0.21 0.50 0.21 0.08 0.03 -0.07 17 16 -0.01 0.05 0.17 -0.27 -0.12 -0.13 -0.09 0.00 0.06 18 1 0.11 -0.16 -0.08 0.05 -0.16 0.27 -0.21 0.25 -0.31 19 1 -0.01 -0.02 -0.12 -0.01 -0.01 -0.12 0.19 -0.27 0.37 10 11 12 A A A Frequencies -- 334.9786 401.4558 427.4338 Red. masses -- 7.2543 2.5833 3.0205 Frc consts -- 0.4796 0.2453 0.3251 IR Inten -- 71.9615 0.0324 2.6708 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.06 -0.08 -0.06 0.12 -0.06 0.00 0.01 2 6 -0.15 0.03 0.06 -0.04 -0.03 -0.05 0.05 0.00 -0.10 3 6 -0.16 0.00 0.11 -0.06 0.07 -0.11 -0.17 0.04 0.16 4 6 -0.14 -0.04 0.07 -0.11 0.08 -0.06 -0.14 0.07 0.18 5 6 0.01 -0.09 0.01 0.02 0.06 0.00 0.05 -0.02 -0.01 6 6 -0.01 0.02 -0.03 0.16 -0.02 0.00 -0.05 0.01 0.03 7 1 0.24 -0.02 0.02 0.32 0.24 0.07 0.36 -0.24 -0.39 8 1 0.19 0.05 -0.16 -0.27 -0.14 0.28 -0.11 -0.02 0.05 9 1 -0.15 0.05 0.07 -0.09 -0.11 -0.07 0.17 0.00 -0.19 10 6 0.08 -0.08 0.06 0.10 0.07 0.07 0.01 -0.05 -0.04 11 6 -0.03 0.11 -0.16 -0.06 -0.13 -0.02 0.06 -0.02 -0.01 12 1 -0.01 -0.11 -0.01 0.07 0.12 0.03 0.16 -0.08 -0.08 13 1 0.00 0.02 -0.12 0.40 -0.03 -0.05 -0.10 0.02 0.05 14 1 0.26 0.23 -0.25 -0.21 -0.30 -0.05 0.38 -0.19 -0.32 15 8 -0.01 -0.08 0.07 0.00 -0.01 0.01 0.02 -0.01 0.00 16 8 -0.16 0.08 0.30 -0.01 0.01 0.02 0.12 0.02 -0.12 17 16 0.20 -0.01 -0.19 0.02 0.00 -0.02 0.00 -0.01 0.00 18 1 -0.21 0.19 -0.31 0.15 -0.21 0.11 -0.09 0.05 0.14 19 1 0.17 -0.21 0.08 0.07 -0.10 0.30 -0.17 0.05 0.12 13 14 15 A A A Frequencies -- 455.3144 490.9669 550.0867 Red. masses -- 2.7432 3.6167 3.3717 Frc consts -- 0.3351 0.5137 0.6011 IR Inten -- 7.1871 3.2464 3.2645 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.02 0.00 -0.05 -0.15 0.04 0.17 0.09 2 6 -0.05 0.00 0.08 -0.16 -0.06 -0.09 -0.06 0.14 -0.14 3 6 -0.09 0.13 0.01 -0.12 -0.11 -0.04 -0.06 -0.06 -0.01 4 6 -0.02 0.00 -0.13 0.12 0.12 -0.01 -0.07 -0.10 -0.01 5 6 0.08 -0.04 -0.03 0.07 0.17 -0.01 0.08 -0.10 0.17 6 6 -0.11 -0.10 0.12 -0.06 0.17 0.05 0.06 0.12 0.10 7 1 0.04 0.21 0.10 0.04 0.09 0.24 -0.34 0.04 0.24 8 1 0.42 0.03 -0.17 0.21 -0.17 -0.21 0.08 0.03 0.13 9 1 -0.08 -0.10 0.02 -0.16 -0.03 -0.05 -0.02 0.13 -0.17 10 6 0.07 0.09 -0.01 0.01 -0.14 0.08 -0.05 -0.07 -0.02 11 6 -0.08 -0.06 -0.03 0.10 -0.01 0.12 -0.07 -0.06 -0.04 12 1 0.16 0.07 0.01 0.09 0.14 -0.03 0.10 -0.10 0.16 13 1 -0.42 -0.08 0.26 -0.19 0.16 0.26 0.00 0.13 -0.07 14 1 0.01 -0.21 -0.20 -0.06 -0.19 0.08 -0.31 0.09 0.21 15 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 16 8 0.02 -0.01 -0.05 -0.03 -0.03 -0.01 0.06 0.02 -0.08 17 16 0.00 0.00 0.01 0.02 0.00 0.01 0.01 -0.01 0.00 18 1 -0.22 0.02 0.24 0.23 -0.06 0.32 0.15 -0.18 -0.31 19 1 0.26 -0.07 -0.12 0.18 -0.39 0.11 0.23 -0.20 -0.29 16 17 18 A A A Frequencies -- 596.8233 603.7243 720.9555 Red. masses -- 1.1845 1.4057 3.5489 Frc consts -- 0.2486 0.3019 1.0868 IR Inten -- 5.4524 5.3317 5.5906 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.01 -0.01 -0.05 -0.03 0.02 -0.02 -0.07 2 6 -0.06 0.02 0.04 0.03 -0.05 0.03 -0.02 -0.03 0.07 3 6 0.02 -0.02 -0.04 -0.04 0.05 0.06 0.22 -0.08 -0.20 4 6 0.00 -0.01 -0.01 -0.05 0.06 0.07 -0.24 0.09 0.20 5 6 0.05 -0.02 0.00 0.02 0.00 -0.07 0.07 -0.03 0.02 6 6 -0.02 0.02 0.02 -0.04 -0.05 -0.02 -0.04 0.05 0.02 7 1 0.39 -0.18 -0.36 -0.12 0.09 0.13 -0.30 0.17 0.30 8 1 0.11 0.02 -0.05 0.01 0.00 -0.07 0.06 -0.02 -0.09 9 1 -0.15 0.03 0.12 0.08 -0.05 -0.02 -0.27 0.03 0.31 10 6 -0.01 0.00 0.00 0.02 0.02 0.00 -0.01 0.03 0.01 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.03 -0.03 12 1 0.09 -0.02 -0.01 0.13 -0.04 -0.13 0.32 -0.15 -0.14 13 1 -0.13 0.02 0.04 -0.03 -0.05 0.02 -0.10 0.05 0.05 14 1 -0.24 0.09 0.20 -0.37 0.21 0.38 0.30 -0.16 -0.31 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.20 -0.12 -0.20 0.48 -0.21 -0.43 -0.06 0.00 0.00 19 1 -0.43 0.19 0.42 0.21 -0.07 -0.19 0.03 0.02 -0.03 19 20 21 A A A Frequencies -- 779.3257 823.6028 840.7407 Red. masses -- 1.4023 5.1096 2.8449 Frc consts -- 0.5018 2.0421 1.1848 IR Inten -- 112.2540 0.7713 1.6173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 -0.14 -0.15 -0.23 0.04 0.03 0.01 2 6 0.00 0.02 0.00 0.09 -0.17 0.09 0.12 0.01 0.11 3 6 0.01 -0.02 -0.01 0.00 0.12 0.12 0.04 -0.10 0.09 4 6 0.01 0.00 -0.02 0.02 -0.14 -0.10 -0.09 0.04 -0.10 5 6 0.03 0.00 0.01 0.08 -0.03 0.18 0.01 0.15 -0.07 6 6 -0.06 0.01 0.02 0.00 0.30 0.04 0.06 0.05 -0.02 7 1 0.00 -0.02 -0.01 0.03 -0.04 -0.11 -0.21 -0.39 -0.01 8 1 0.35 0.04 -0.23 -0.13 -0.26 -0.14 -0.22 0.12 0.13 9 1 0.37 -0.03 -0.33 -0.05 -0.03 0.30 0.28 0.10 0.06 10 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 0.07 11 6 0.00 0.00 -0.01 -0.10 -0.08 -0.06 -0.12 -0.01 -0.12 12 1 0.49 -0.13 -0.21 0.19 -0.15 0.06 0.17 0.21 -0.08 13 1 0.44 -0.01 -0.22 0.25 0.26 0.07 -0.30 0.07 0.31 14 1 -0.01 -0.02 -0.01 -0.07 0.08 0.03 -0.29 -0.25 -0.18 15 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 16 8 0.02 -0.07 0.08 0.00 0.01 -0.03 0.03 -0.04 0.03 17 16 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.03 0.01 0.05 -0.27 0.00 -0.16 0.01 -0.07 0.04 19 1 -0.05 0.02 0.03 0.07 0.26 -0.17 -0.05 0.04 -0.09 22 23 24 A A A Frequencies -- 856.1613 916.8023 947.1529 Red. masses -- 2.6358 1.4188 1.5576 Frc consts -- 1.1384 0.7026 0.8233 IR Inten -- 6.6148 2.7880 7.9030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.04 -0.07 -0.02 0.03 -0.02 0.00 -0.04 2 6 0.03 0.00 0.05 -0.07 -0.01 0.06 0.03 -0.02 0.05 3 6 0.03 -0.04 0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 4 6 -0.01 0.03 -0.04 -0.02 -0.01 0.02 0.00 0.04 0.00 5 6 -0.02 0.06 -0.04 0.03 0.00 -0.01 0.03 -0.12 0.07 6 6 -0.09 -0.02 0.07 0.08 0.04 -0.05 -0.02 0.01 -0.02 7 1 -0.06 -0.15 -0.02 0.01 0.07 0.02 0.08 0.14 0.03 8 1 0.38 0.10 -0.27 0.28 -0.01 -0.21 -0.06 0.08 -0.06 9 1 0.03 0.06 0.10 0.56 -0.07 -0.47 0.18 0.02 -0.04 10 6 0.00 -0.05 0.03 0.01 0.02 -0.01 -0.02 0.00 -0.03 11 6 -0.03 0.01 -0.03 -0.01 -0.03 0.01 0.01 0.13 -0.06 12 1 -0.06 0.17 0.04 -0.26 0.04 0.10 -0.29 -0.09 0.18 13 1 0.68 -0.04 -0.28 -0.35 0.05 0.21 -0.06 0.01 -0.19 14 1 -0.09 -0.11 -0.08 0.09 0.07 0.01 -0.36 -0.39 -0.17 15 8 0.04 -0.14 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 16 8 -0.10 0.15 -0.13 -0.02 0.03 -0.02 0.01 -0.01 0.00 17 16 0.05 -0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 1 0.02 -0.01 0.08 -0.09 0.00 -0.12 0.42 -0.06 0.45 19 1 -0.05 0.04 -0.01 -0.05 0.03 0.06 0.01 -0.14 0.09 25 26 27 A A A Frequencies -- 949.8962 980.5196 989.3591 Red. masses -- 1.5538 1.5752 1.5626 Frc consts -- 0.8260 0.8923 0.9012 IR Inten -- 4.4788 2.6712 47.8158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 -0.08 0.01 -0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 0.03 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 4 6 -0.01 0.01 0.01 -0.02 0.00 0.00 0.03 -0.01 -0.01 5 6 0.01 -0.03 0.00 0.04 0.02 -0.03 -0.12 -0.01 0.06 6 6 0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 -0.01 -0.05 7 1 -0.30 -0.45 -0.08 0.11 0.11 -0.01 0.07 0.02 -0.03 8 1 0.23 -0.15 -0.10 0.52 0.09 -0.39 0.24 0.01 -0.14 9 1 -0.19 -0.03 -0.02 -0.31 0.12 0.39 -0.16 0.01 0.14 10 6 0.11 0.03 0.10 -0.04 -0.01 -0.02 -0.01 0.01 0.00 11 6 0.01 0.05 -0.01 -0.02 -0.02 0.00 0.02 0.04 -0.02 12 1 -0.16 0.02 0.09 -0.31 0.15 0.18 0.62 -0.27 -0.35 13 1 -0.06 -0.03 0.04 -0.05 0.00 0.08 -0.39 0.01 0.15 14 1 -0.10 -0.12 -0.06 0.03 0.03 0.00 -0.11 -0.08 -0.01 15 8 0.00 0.02 0.00 -0.01 0.05 0.01 0.01 -0.05 0.00 16 8 0.01 -0.02 0.01 0.04 -0.04 0.03 -0.04 0.04 -0.02 17 16 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.01 18 1 0.15 -0.02 0.13 -0.03 -0.02 -0.11 0.07 0.02 0.20 19 1 -0.04 0.56 -0.33 0.07 -0.21 0.04 0.03 -0.05 0.00 28 29 30 A A A Frequencies -- 1028.5593 1039.6142 1138.6050 Red. masses -- 1.3860 1.3606 1.5367 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0495 102.9290 7.8788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.11 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.05 -0.04 3 6 -0.04 0.02 0.04 0.01 0.00 -0.01 0.03 0.00 0.04 4 6 0.02 -0.01 -0.02 0.04 -0.02 -0.03 -0.01 0.02 -0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 0.02 7 1 -0.44 0.22 0.43 0.16 -0.07 -0.15 0.06 0.09 0.01 8 1 0.03 0.01 -0.02 -0.02 0.00 0.01 -0.11 0.05 -0.10 9 1 -0.06 0.01 0.06 0.03 -0.01 -0.03 0.27 0.59 0.16 10 6 0.11 -0.05 -0.11 -0.04 0.02 0.04 -0.01 0.01 -0.02 11 6 -0.04 0.02 0.04 -0.11 0.06 0.11 0.00 0.00 0.00 12 1 0.04 -0.01 -0.02 0.06 -0.01 -0.02 0.33 0.47 0.25 13 1 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.08 -0.12 0.23 14 1 0.14 -0.08 -0.14 0.44 -0.23 -0.43 0.02 0.03 0.01 15 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.16 -0.08 -0.14 0.45 -0.22 -0.42 0.00 0.00 0.01 19 1 -0.45 0.20 0.43 0.15 -0.07 -0.15 0.00 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.1928 1168.0835 1182.6714 Red. masses -- 1.4809 9.6197 1.0942 Frc consts -- 1.1462 7.7332 0.9017 IR Inten -- 31.9479 180.9148 7.8249 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 0.03 0.03 0.00 0.00 -0.02 2 6 -0.05 0.04 -0.03 0.01 -0.05 0.04 0.01 0.02 0.00 3 6 0.06 0.00 0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.04 4 6 0.00 -0.09 0.04 0.01 0.04 -0.03 0.00 -0.03 0.01 5 6 -0.02 0.04 -0.08 -0.09 0.00 0.02 0.01 0.00 0.03 6 6 0.00 0.02 0.03 0.03 0.02 0.00 0.01 -0.02 0.00 7 1 0.12 0.18 0.02 0.00 -0.10 -0.06 -0.03 -0.05 -0.01 8 1 0.14 -0.44 0.20 0.02 0.03 0.00 -0.21 0.62 -0.26 9 1 0.07 0.23 0.05 0.02 -0.24 -0.15 -0.09 -0.17 -0.09 10 6 -0.03 0.03 -0.04 0.00 -0.01 0.03 0.01 0.00 0.01 11 6 -0.02 0.04 -0.04 0.01 -0.01 0.02 0.00 0.01 0.00 12 1 -0.20 -0.34 -0.24 0.24 0.10 -0.03 -0.07 -0.20 -0.07 13 1 0.28 -0.01 0.47 -0.31 0.05 -0.52 0.28 -0.05 0.56 14 1 -0.15 -0.16 -0.08 0.09 0.07 0.02 0.00 -0.01 0.00 15 8 -0.01 0.04 0.01 -0.10 0.49 0.07 0.00 0.02 0.00 16 8 0.00 0.01 -0.01 -0.12 0.15 -0.13 -0.01 0.01 -0.01 17 16 0.01 -0.03 0.00 0.12 -0.32 0.03 0.01 -0.01 0.00 18 1 0.07 -0.02 0.07 -0.01 0.01 0.00 0.03 0.00 0.03 19 1 0.01 -0.08 0.05 0.03 0.00 -0.03 -0.01 0.04 -0.03 34 35 36 A A A Frequencies -- 1243.9570 1305.8683 1328.8555 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3014 IR Inten -- 0.6715 15.7616 19.1459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.04 0.02 0.02 0.01 0.03 2 6 -0.03 0.01 -0.02 -0.05 -0.05 -0.05 0.02 -0.03 0.02 3 6 0.08 0.00 0.08 0.03 -0.02 0.04 -0.06 -0.03 -0.05 4 6 -0.01 -0.11 0.06 0.02 -0.04 0.04 -0.02 -0.08 0.02 5 6 -0.01 0.02 -0.04 0.02 0.09 0.00 -0.01 0.01 -0.04 6 6 0.00 0.02 -0.01 0.02 -0.01 0.05 -0.01 0.04 -0.01 7 1 0.08 0.13 0.02 0.24 0.31 0.09 0.25 0.32 0.11 8 1 -0.02 0.04 -0.02 -0.13 0.39 -0.15 0.02 0.01 0.03 9 1 -0.30 -0.56 -0.27 0.05 0.17 0.06 0.09 0.11 0.08 10 6 -0.02 0.02 -0.03 -0.01 0.00 -0.01 0.00 -0.03 0.02 11 6 -0.01 0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.02 12 1 0.25 0.55 0.21 -0.07 -0.14 -0.10 0.06 0.16 0.04 13 1 0.02 0.02 0.02 -0.19 0.01 -0.40 0.02 0.03 0.02 14 1 -0.11 -0.11 -0.05 -0.24 -0.30 -0.09 0.25 0.34 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.02 0.08 -0.19 0.07 -0.23 0.32 -0.12 0.40 19 1 0.01 -0.08 0.06 -0.06 0.26 -0.19 -0.10 0.41 -0.31 37 38 39 A A A Frequencies -- 1344.5250 1371.1339 1433.9823 Red. masses -- 1.3759 2.4255 4.2635 Frc consts -- 1.4654 2.6866 5.1653 IR Inten -- 4.7603 26.3429 10.0781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 -0.02 0.00 -0.04 -0.11 -0.02 -0.19 2 6 -0.05 -0.03 -0.04 -0.04 0.04 -0.04 0.11 0.25 0.11 3 6 0.05 0.03 0.04 0.15 -0.03 0.17 -0.09 0.00 -0.09 4 6 -0.03 -0.06 0.00 -0.02 0.19 -0.12 0.00 -0.12 0.05 5 6 0.02 0.08 -0.01 0.01 -0.03 0.06 0.12 0.23 0.12 6 6 0.02 0.00 0.05 0.01 -0.05 0.02 0.04 -0.21 0.04 7 1 -0.24 -0.27 -0.11 0.31 0.36 0.13 0.01 0.01 0.01 8 1 -0.09 0.26 -0.11 -0.03 0.00 -0.04 0.05 -0.47 0.03 9 1 0.05 0.13 0.04 -0.22 -0.33 -0.18 -0.17 -0.31 -0.20 10 6 0.01 0.05 -0.02 -0.04 -0.07 -0.01 -0.01 -0.03 0.01 11 6 -0.04 -0.01 -0.04 -0.05 -0.06 -0.02 -0.02 0.00 -0.02 12 1 -0.08 -0.13 -0.09 -0.17 -0.35 -0.10 -0.09 -0.31 -0.10 13 1 -0.13 0.02 -0.27 0.00 -0.04 0.03 -0.19 -0.15 -0.34 14 1 0.23 0.33 0.07 0.26 0.36 0.07 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.28 -0.12 0.36 0.08 -0.07 0.12 0.06 -0.04 0.10 19 1 0.10 -0.34 0.27 -0.07 0.15 -0.14 -0.04 0.07 -0.08 40 41 42 A A A Frequencies -- 1491.2446 1600.4411 1761.1634 Red. masses -- 9.7105 8.6321 9.9172 Frc consts -- 12.7230 13.0270 18.1233 IR Inten -- 233.3296 50.8132 3.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.41 -0.25 -0.02 0.46 0.01 0.00 -0.02 0.01 2 6 0.00 -0.22 0.10 -0.05 -0.43 -0.05 -0.04 -0.05 -0.03 3 6 -0.02 0.02 -0.07 0.02 -0.01 0.03 0.15 0.63 -0.15 4 6 0.03 0.01 0.01 0.01 -0.03 0.02 0.17 0.01 0.17 5 6 -0.21 -0.11 -0.22 0.16 0.22 0.26 0.01 -0.02 0.01 6 6 0.26 -0.06 0.51 -0.13 -0.21 -0.28 -0.01 0.00 -0.02 7 1 -0.01 -0.05 -0.01 -0.03 0.00 -0.03 0.11 -0.15 0.19 8 1 0.06 0.01 -0.09 0.18 -0.20 0.21 0.00 0.00 -0.03 9 1 0.07 -0.28 -0.12 0.13 -0.02 0.12 0.06 0.12 0.03 10 6 0.01 -0.01 0.02 0.02 0.06 -0.01 -0.13 -0.49 0.11 11 6 0.02 0.02 0.02 -0.04 -0.02 -0.03 -0.12 -0.05 -0.10 12 1 -0.09 -0.15 -0.24 -0.01 -0.16 0.07 0.04 0.02 0.04 13 1 0.07 0.00 -0.07 0.13 -0.15 0.28 0.01 -0.01 0.00 14 1 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.06 0.02 -0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 17 16 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.03 -0.03 -0.01 -0.04 0.03 -0.03 -0.08 0.01 19 1 -0.01 0.07 -0.01 0.05 0.00 0.04 -0.19 -0.14 -0.14 43 44 45 A A A Frequencies -- 1767.6279 2723.0417 2728.1439 Red. masses -- 9.8019 1.0946 1.0950 Frc consts -- 18.0443 4.7818 4.8015 IR Inten -- 3.6803 37.0340 40.8675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.10 -0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 0.24 0.38 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.06 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.02 -0.08 0.03 -0.04 0.05 0.26 -0.40 0.47 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 0.03 9 1 -0.04 -0.01 -0.03 -0.01 0.01 -0.01 -0.06 0.07 -0.08 10 6 0.05 0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 11 6 -0.39 -0.18 -0.31 0.00 0.08 -0.04 0.00 -0.01 0.00 12 1 0.07 0.09 0.03 -0.04 0.08 -0.13 0.00 0.00 0.00 13 1 0.01 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 14 1 -0.11 0.17 -0.20 0.30 -0.32 0.48 -0.03 0.04 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.27 0.03 -0.31 -0.65 0.02 0.03 0.07 0.00 19 1 0.07 0.05 0.05 0.05 0.04 0.04 0.50 0.40 0.33 46 47 48 A A A Frequencies -- 2736.1260 2743.3540 2753.0366 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1925 23.7656 127.2163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.03 -0.04 -0.02 -0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 -0.03 0.02 -0.03 0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.01 -0.01 0.02 -0.02 0.04 -0.04 0.00 0.00 0.00 8 1 -0.02 -0.02 -0.02 0.39 0.37 0.61 0.25 0.25 0.40 9 1 0.05 -0.06 0.07 -0.28 0.30 -0.36 0.41 -0.45 0.53 10 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.26 -0.49 0.80 0.03 -0.05 0.09 -0.01 0.02 -0.03 13 1 0.01 0.14 0.00 -0.01 -0.10 0.00 -0.01 -0.23 -0.01 14 1 0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.12 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 19 1 0.01 0.01 0.01 -0.05 -0.04 -0.03 0.07 0.05 0.05 49 50 51 A A A Frequencies -- 2771.0399 2779.5119 2788.2671 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3862 220.5055 122.7584 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 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.01 0.01 -0.01 0.15 -0.18 0.24 0.28 -0.35 0.47 8 1 0.10 0.10 0.16 -0.01 -0.01 -0.01 0.02 0.02 0.04 9 1 0.05 -0.06 0.07 0.00 0.00 0.00 0.03 -0.04 0.05 10 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.05 -0.01 11 6 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 0.02 0.01 0.02 12 1 -0.04 0.07 -0.11 0.01 -0.02 0.04 -0.01 0.02 -0.03 13 1 0.05 0.94 0.03 -0.01 -0.13 0.00 0.00 0.08 0.00 14 1 0.05 -0.07 0.09 0.28 -0.35 0.47 -0.14 0.18 -0.24 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.11 -0.01 0.23 0.54 -0.04 -0.12 -0.28 0.02 19 1 0.02 0.02 0.01 -0.22 -0.16 -0.15 -0.43 -0.30 -0.30 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.222851638.178301927.07491 X 0.99024 0.11602 0.07727 Y -0.11450 0.99314 -0.02384 Z -0.07950 0.01476 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29537 1.10168 0.93652 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.9 (Joules/Mol) 82.36996 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.80 140.42 211.00 260.74 319.65 (Kelvin) 363.75 426.72 471.72 481.96 577.60 614.98 655.10 706.39 791.45 858.69 868.62 1037.29 1121.27 1184.98 1209.64 1231.82 1319.07 1362.74 1366.69 1410.75 1423.47 1479.87 1495.77 1638.20 1649.11 1680.61 1701.60 1789.77 1878.85 1911.92 1934.47 1972.75 2063.18 2145.57 2302.67 2533.92 2543.22 3917.84 3925.19 3936.67 3947.07 3961.00 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.812 98.803 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.673 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.116039D-43 -43.935397 -101.164990 Total V=0 0.276776D+17 16.442129 37.859402 Vib (Bot) 0.180552D-57 -57.743397 -132.959086 Vib (Bot) 1 0.387162D+01 0.587893 1.353674 Vib (Bot) 2 0.210385D+01 0.323014 0.743767 Vib (Bot) 3 0.138394D+01 0.141118 0.324936 Vib (Bot) 4 0.110784D+01 0.044478 0.102415 Vib (Bot) 5 0.889534D+00 -0.050838 -0.117058 Vib (Bot) 6 0.770953D+00 -0.112972 -0.260128 Vib (Bot) 7 0.642453D+00 -0.192159 -0.442462 Vib (Bot) 8 0.570637D+00 -0.243640 -0.561003 Vib (Bot) 9 0.556069D+00 -0.254871 -0.586863 Vib (Bot) 10 0.443502D+00 -0.353105 -0.813054 Vib (Bot) 11 0.408454D+00 -0.388857 -0.895376 Vib (Bot) 12 0.375006D+00 -0.425962 -0.980814 Vib (Bot) 13 0.337428D+00 -0.471819 -1.086403 Vib (Bot) 14 0.285263D+00 -0.544754 -1.254343 Vib (Bot) 15 0.251008D+00 -0.600312 -1.382271 Vib (Bot) 16 0.246383D+00 -0.608389 -1.400867 Vib (V=0) 0.430654D+03 2.634128 6.065305 Vib (V=0) 1 0.440378D+01 0.643825 1.482462 Vib (V=0) 2 0.266244D+01 0.425281 0.979245 Vib (V=0) 3 0.197149D+01 0.294796 0.678792 Vib (V=0) 4 0.171545D+01 0.234378 0.539675 Vib (V=0) 5 0.152043D+01 0.181965 0.418991 Vib (V=0) 6 0.141890D+01 0.151950 0.349879 Vib (V=0) 7 0.131409D+01 0.118626 0.273146 Vib (V=0) 8 0.125870D+01 0.099922 0.230080 Vib (V=0) 9 0.124781D+01 0.096147 0.221386 Vib (V=0) 10 0.116835D+01 0.067573 0.155594 Vib (V=0) 11 0.114563D+01 0.059043 0.135952 Vib (V=0) 12 0.112500D+01 0.051154 0.117786 Vib (V=0) 13 0.110321D+01 0.042657 0.098221 Vib (V=0) 14 0.107565D+01 0.031672 0.072927 Vib (V=0) 15 0.105947D+01 0.025088 0.057767 Vib (V=0) 16 0.105741D+01 0.024243 0.055821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750735D+06 5.875487 13.528808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005935 0.000000991 0.000006169 2 6 0.000004117 -0.000003915 -0.000000513 3 6 0.000001756 -0.000001725 0.000001061 4 6 -0.000004066 -0.000002832 -0.000000251 5 6 0.000011289 -0.000004664 0.000011519 6 6 -0.000000388 0.000002073 -0.000004124 7 1 0.000000226 0.000000349 0.000000504 8 1 -0.000001157 -0.000000215 -0.000000189 9 1 0.000001747 -0.000000210 0.000001506 10 6 -0.000002438 0.000001272 -0.000001712 11 6 0.000001460 0.000000639 0.000000995 12 1 0.000001759 -0.000000784 0.000002011 13 1 -0.000000977 -0.000000417 -0.000000123 14 1 -0.000000030 -0.000000128 -0.000000264 15 8 -0.000001554 -0.000003192 0.000000164 16 8 -0.000013753 0.000009132 -0.000012042 17 16 -0.000004549 0.000003353 -0.000004514 18 1 0.000000433 -0.000000146 -0.000000033 19 1 0.000000190 0.000000418 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013753 RMS 0.000004093 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026182 RMS 0.000004702 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07489 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02529 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07220 0.07905 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13987 0.14736 0.15125 0.16088 Eigenvalues --- 0.18492 0.22370 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27600 0.27924 0.28068 Eigenvalues --- 0.28525 0.36632 0.37091 0.39171 0.44804 Eigenvalues --- 0.50192 0.53863 0.62493 0.75610 0.76643 Eigenvalues --- 0.81647 Eigenvalue 1 is -7.49D-02 should be greater than 0.000000 Eigenvector: R12 R19 D9 D1 R2 1 0.76464 -0.23239 -0.18918 0.18353 0.16933 D3 R10 R1 D31 D10 1 0.16465 -0.16219 -0.15551 -0.15022 -0.14118 Angle between quadratic step and forces= 73.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039938 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 0.00000 0.00000 -0.00007 -0.00007 2.62142 R2 2.66459 0.00000 0.00000 0.00007 0.00007 2.66465 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 -0.00002 -0.00002 2.79566 R5 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R6 2.80998 0.00000 0.00000 0.00000 0.00000 2.80998 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81132 0.00000 0.00000 -0.00001 -0.00001 2.81131 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63210 0.00000 0.00000 -0.00007 -0.00007 2.63203 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06303 R12 3.62449 0.00003 0.00000 0.00029 0.00029 3.62478 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.69534 0.00000 0.00000 -0.00004 -0.00004 2.69530 R19 2.78073 0.00000 0.00000 -0.00010 -0.00010 2.78063 A1 2.08932 0.00000 0.00000 -0.00001 -0.00001 2.08931 A2 2.10314 0.00000 0.00000 0.00001 0.00001 2.10315 A3 2.08353 0.00000 0.00000 0.00000 0.00000 2.08353 A4 2.08796 0.00000 0.00000 0.00004 0.00004 2.08800 A5 2.10217 0.00000 0.00000 -0.00002 -0.00002 2.10215 A6 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02900 A7 2.01145 0.00000 0.00000 0.00000 0.00000 2.01145 A8 2.11885 0.00000 0.00000 0.00000 0.00000 2.11885 A9 2.15277 0.00000 0.00000 0.00000 0.00000 2.15276 A10 2.01009 0.00000 0.00000 0.00000 0.00000 2.01009 A11 2.16628 0.00000 0.00000 0.00000 0.00000 2.16628 A12 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A13 2.08652 0.00000 0.00000 -0.00004 -0.00004 2.08648 A14 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 A15 1.63228 0.00000 0.00000 0.00003 0.00003 1.63231 A16 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A17 1.67328 0.00001 0.00000 0.00012 0.00012 1.67340 A18 1.66840 -0.00001 0.00000 -0.00004 -0.00004 1.66836 A19 2.05874 0.00000 0.00000 0.00001 0.00001 2.05874 A20 2.10173 0.00000 0.00000 -0.00001 -0.00001 2.10172 A21 2.11117 0.00000 0.00000 0.00001 0.00001 2.11119 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09582 0.00002 0.00000 0.00005 0.00005 2.09586 A29 2.28107 0.00000 0.00000 0.00010 0.00010 2.28117 D1 -0.49143 0.00000 0.00000 0.00000 0.00000 -0.49143 D2 3.04095 0.00000 0.00000 -0.00002 -0.00002 3.04092 D3 2.77952 0.00000 0.00000 0.00004 0.00004 2.77956 D4 0.02871 0.00000 0.00000 0.00002 0.00002 0.02872 D5 -0.02251 0.00000 0.00000 0.00017 0.00017 -0.02234 D6 -3.00297 0.00000 0.00000 0.00010 0.00010 -3.00287 D7 2.99119 0.00000 0.00000 0.00012 0.00012 2.99132 D8 0.01073 0.00000 0.00000 0.00006 0.00006 0.01079 D9 0.47646 0.00000 0.00000 -0.00034 -0.00034 0.47612 D10 -2.64931 0.00000 0.00000 -0.00042 -0.00042 -2.64973 D11 -3.04001 0.00000 0.00000 -0.00032 -0.00032 -3.04033 D12 0.11740 0.00000 0.00000 -0.00040 -0.00040 0.11701 D13 0.01248 0.00000 0.00000 0.00049 0.00049 0.01297 D14 -3.11656 0.00001 0.00000 0.00059 0.00059 -3.11597 D15 3.13791 0.00000 0.00000 0.00057 0.00057 3.13847 D16 0.00887 0.00000 0.00000 0.00067 0.00067 0.00954 D17 -0.01995 0.00000 0.00000 0.00007 0.00007 -0.01987 D18 3.13199 0.00000 0.00000 0.00007 0.00007 3.13205 D19 3.13877 0.00000 0.00000 -0.00001 -0.00001 3.13877 D20 0.00752 0.00000 0.00000 -0.00001 -0.00001 0.00751 D21 -0.51152 0.00000 0.00000 -0.00034 -0.00034 -0.51186 D22 2.92532 0.00000 0.00000 -0.00022 -0.00022 2.92510 D23 1.21260 0.00001 0.00000 -0.00019 -0.00019 1.21241 D24 2.61798 0.00000 0.00000 -0.00044 -0.00044 2.61755 D25 -0.22836 0.00000 0.00000 -0.00032 -0.00032 -0.22868 D26 -1.94108 0.00001 0.00000 -0.00029 -0.00029 -1.94137 D27 -3.13336 0.00000 0.00000 -0.00001 -0.00001 -3.13337 D28 0.00611 0.00000 0.00000 0.00000 0.00000 0.00611 D29 0.02145 0.00000 0.00000 0.00009 0.00009 0.02154 D30 -3.12226 0.00000 0.00000 0.00011 0.00011 -3.12216 D31 0.53171 0.00000 0.00000 -0.00001 -0.00001 0.53171 D32 -2.77192 0.00000 0.00000 0.00006 0.00006 -2.77186 D33 -2.91645 -0.00001 0.00000 -0.00013 -0.00013 -2.91658 D34 0.06310 0.00000 0.00000 -0.00006 -0.00006 0.06304 D35 -1.16875 -0.00001 0.00000 -0.00010 -0.00010 -1.16885 D36 1.81080 -0.00001 0.00000 -0.00003 -0.00003 1.81076 D37 -0.97724 0.00000 0.00000 -0.00027 -0.00027 -0.97751 D38 1.12067 0.00000 0.00000 -0.00029 -0.00029 1.12037 D39 -3.03327 0.00000 0.00000 -0.00028 -0.00028 -3.03354 D40 1.84461 0.00000 0.00000 0.00036 0.00036 1.84497 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-2.000934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3928 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,16) 1.918 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.08 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0816 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4263 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7092 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5012 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3776 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4454 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2539 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2478 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4012 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3445 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1698 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1189 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7073 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5489 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2147 -DE/DX = 0.0 ! ! A15 A(4,5,16) 93.5228 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.9721 -DE/DX = 0.0 ! ! A17 A(6,5,16) 95.872 -DE/DX = 0.0 ! ! A18 A(12,5,16) 95.5923 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9568 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4202 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9614 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.2967 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.6917 -DE/DX = 0.0 ! ! A24 A(7,10,19) 113.0093 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5075 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.4152 -DE/DX = 0.0 ! ! A27 A(14,11,18) 113.0772 -DE/DX = 0.0 ! ! A28 A(5,16,17) 120.0814 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.6958 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.1568 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.2333 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 159.2546 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 1.6447 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.2895 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -172.0574 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 171.3828 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.6149 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 27.2993 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -151.7943 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -174.1797 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.7267 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7148 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.5658 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.7887 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.5081 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.1429 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 179.4497 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 179.8385 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 0.431 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -29.3079 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 167.6084 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) 69.4769 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 149.9994 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -13.0843 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) -111.2158 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5282 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 0.3502 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.2291 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -178.8925 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 30.465 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -158.8194 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.1004 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.6152 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) -66.9646 -DE/DX = 0.0 ! ! D36 D(16,5,6,13) 103.7509 -DE/DX = 0.0 ! ! D37 D(4,5,16,17) -55.9917 -DE/DX = 0.0 ! ! D38 D(6,5,16,17) 64.2094 -DE/DX = 0.0 ! ! D39 D(12,5,16,17) -173.7933 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 19:17:09 2017.