Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9728. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\A lternative\Exo\TS\MIN(TS-PM6).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12652 -1.31546 1.57466 C -0.2225 0.05071 1.49993 C 0.73746 0.83257 0.69195 C 1.43389 0.08195 -0.3863 C 1.04994 -1.34481 -0.52796 C 0.53455 -2.04251 0.53783 H 1.67042 2.73484 0.40171 H -0.64849 -1.8744 2.35171 H -0.80957 0.6124 2.22804 C 0.96757 2.12844 0.95372 C 2.36677 0.61964 -1.18536 H 1.37705 -1.85521 -1.43522 H 0.48808 -3.1268 0.53592 H 2.86466 0.07087 -1.97176 O -0.75945 -0.80781 -1.24824 S -1.62769 0.02985 -0.44557 O -2.05361 1.37979 -0.57131 H 0.46147 2.67545 1.73566 H 2.69689 1.64634 -1.11137 Add virtual bond connecting atoms O15 and C5 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3716 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4285 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4784 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.091 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3419 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4843 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3408 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3742 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(5,15) 2.0202 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.08 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0802 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.081 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4491 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4211 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9857 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.0626 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.5507 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7383 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9372 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2227 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6866 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.0271 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.2722 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.6762 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7492 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.568 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7339 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.8354 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 90.5847 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.3199 calculate D2E/DX2 analytically ! ! A17 A(6,5,15) 94.3344 calculate D2E/DX2 analytically ! ! A18 A(12,5,15) 95.5311 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.5605 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.337 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.4642 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.6488 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.3601 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 112.9895 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4121 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.5413 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0465 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 119.5262 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 132.8192 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -23.3592 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 173.7438 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 164.0145 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.1176 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.7338 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -171.7133 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 172.0763 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 1.0969 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 22.1085 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -156.5679 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -174.2228 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.1008 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.3369 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.7332 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.9803 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.9102 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 178.9779 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -1.5183 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 0.4046 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 179.9084 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -24.8078 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 167.085 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,15) 70.5859 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 154.2943 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -13.813 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,15) -110.3121 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5689 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 0.29 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.4044 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -178.7366 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 25.198 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -164.023 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.2324 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.5466 calculate D2E/DX2 analytically ! ! D35 D(15,5,6,1) -68.0679 calculate D2E/DX2 analytically ! ! D36 D(15,5,6,13) 102.7111 calculate D2E/DX2 analytically ! ! D37 D(4,5,15,16) -58.1952 calculate D2E/DX2 analytically ! ! D38 D(6,5,15,16) 62.6899 calculate D2E/DX2 analytically ! ! D39 D(12,5,15,16) -175.2314 calculate D2E/DX2 analytically ! ! D40 D(5,15,16,17) 109.9267 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126520 -1.315464 1.574664 2 6 0 -0.222496 0.050709 1.499931 3 6 0 0.737458 0.832574 0.691947 4 6 0 1.433894 0.081949 -0.386296 5 6 0 1.049938 -1.344806 -0.527955 6 6 0 0.534553 -2.042512 0.537825 7 1 0 1.670422 2.734842 0.401714 8 1 0 -0.648494 -1.874400 2.351712 9 1 0 -0.809568 0.612400 2.228044 10 6 0 0.967574 2.128436 0.953722 11 6 0 2.366766 0.619640 -1.185363 12 1 0 1.377053 -1.855205 -1.435222 13 1 0 0.488081 -3.126799 0.535918 14 1 0 2.864655 0.070866 -1.971755 15 8 0 -0.759445 -0.807812 -1.248241 16 16 0 -1.627691 0.029845 -0.445574 17 8 0 -2.053611 1.379790 -0.571305 18 1 0 0.461470 2.675453 1.735664 19 1 0 2.696888 1.646338 -1.111368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371578 0.000000 3 C 2.477845 1.478399 0.000000 4 C 2.869324 2.510469 1.486966 0.000000 5 C 2.409548 2.771078 2.515311 1.484291 0.000000 6 C 1.428514 2.424942 2.886355 2.485186 1.374155 7 H 4.583644 3.463205 2.138523 2.777543 4.229990 8 H 1.090261 2.147801 3.464591 3.957313 3.384911 9 H 2.147119 1.091008 2.191201 3.485581 3.857972 10 C 3.666478 2.455924 1.341916 2.490223 3.776978 11 C 4.192714 3.773429 2.494850 1.340847 2.454642 12 H 3.407560 3.847881 3.486845 2.203643 1.091167 13 H 2.176617 3.395703 3.970286 3.470029 2.150118 14 H 4.842120 4.645806 3.492918 2.135622 2.716962 15 O 2.937192 2.928792 2.948884 2.519000 2.020159 16 S 2.853898 2.400000 2.744496 3.062602 3.011005 17 O 3.947563 3.067484 3.112124 3.725763 4.130051 18 H 4.037211 2.722620 2.135818 3.489210 4.651102 19 H 4.894760 4.229387 2.784515 2.137334 3.464067 6 7 8 9 10 6 C 0.000000 7 H 4.912416 0.000000 8 H 2.172107 5.515884 0.000000 9 H 3.422289 3.740400 2.495078 0.000000 10 C 4.213939 1.080017 4.537483 2.660920 0.000000 11 C 3.662436 2.734554 5.274744 4.662671 2.968146 12 H 2.153556 4.952669 4.294657 4.928479 4.663059 13 H 1.085284 5.981202 2.481414 4.304508 5.293578 14 H 4.024144 3.762488 5.900732 5.606379 4.048571 15 O 2.527637 4.601848 3.756272 3.755539 4.056204 16 S 3.152306 4.348845 3.522752 2.856034 3.619049 17 O 4.431807 4.080607 4.594359 3.157988 3.466084 18 H 4.868198 1.801254 4.723632 2.472683 1.080186 19 H 4.582919 2.127884 5.964906 4.951357 2.736337 11 12 13 14 15 11 C 0.000000 12 H 2.677092 0.000000 13 H 4.530791 2.508509 0.000000 14 H 1.080490 2.492103 4.707610 0.000000 15 O 3.437262 2.386759 3.180762 3.798638 0.000000 16 S 4.104977 3.682567 3.924821 4.744690 1.449067 17 O 4.527099 4.793850 5.291076 5.278625 2.630344 18 H 4.048323 5.605325 5.925051 5.128755 4.746310 19 H 1.081002 3.756015 5.511372 1.802921 4.241206 16 17 18 19 16 S 0.000000 17 O 1.421115 0.000000 18 H 4.015176 3.650545 0.000000 19 H 4.664581 4.788523 3.763212 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 -0.126520 -1.315464 1.574664 2 6 0 -0.222496 0.050709 1.499931 3 6 0 0.737458 0.832574 0.691947 4 6 0 1.433894 0.081949 -0.386296 5 6 0 1.049938 -1.344806 -0.527955 6 6 0 0.534553 -2.042512 0.537825 7 1 0 1.670422 2.734842 0.401714 8 1 0 -0.648494 -1.874400 2.351712 9 1 0 -0.809568 0.612400 2.228044 10 6 0 0.967574 2.128436 0.953722 11 6 0 2.366766 0.619640 -1.185363 12 1 0 1.377053 -1.855205 -1.435222 13 1 0 0.488080 -3.126799 0.535918 14 1 0 2.864655 0.070866 -1.971755 15 8 0 -0.759445 -0.807812 -1.248241 16 16 0 -1.627691 0.029845 -0.445574 17 8 0 -2.053611 1.379790 -0.571305 18 1 0 0.461470 2.675453 1.735664 19 1 0 2.696888 1.646338 -1.111368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2938557 1.0815855 0.9247834 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.239088690687 -2.485866548656 2.975683603943 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 -0.420456596342 0.095826303078 2.834458700854 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 1.393593821176 1.573336709999 1.307590221101 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 2.709666883191 0.154860802270 -0.729993753600 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 1.984094726498 -2.541315280076 -0.997690467858 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 1.010157993851 -3.859788371709 1.016341850048 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 3.156640899146 5.168101954267 0.759129336375 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 -1.225476783147 -3.542102342659 4.444091516050 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 -1.529861711748 1.157268657618 4.210392864648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.828450466502 4.022160920270 1.802273279537 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 4.472539657208 1.170949229334 -2.240011545427 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 2.602252322459 -3.505829716245 -2.712176627263 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 0.922338284112 -5.908793835861 1.012738142313 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 5.413413331156 0.133916496606 -3.726077058519 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 -1.435143436250 -1.526543089517 -2.358833745210 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.075890316510 0.056399519559 -0.842012939305 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.880762026696 2.607426004209 -1.079610095719 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.872052691794 5.055873406886 3.279929511338 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 5.096380165585 3.111127161856 -2.100181260224 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 348.5563827549 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) = 0.788086180080E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.61D-05 Max=9.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.18D-05 Max=2.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.91D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.11D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.94D-07 Max=5.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.30D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.38D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.93D-09 Max=4.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17249 -1.10803 -1.07947 -1.01423 -0.99055 Alpha occ. eigenvalues -- -0.90071 -0.84478 -0.77016 -0.74297 -0.71735 Alpha occ. eigenvalues -- -0.63223 -0.60636 -0.59805 -0.58256 -0.54386 Alpha occ. eigenvalues -- -0.53864 -0.52628 -0.52195 -0.50946 -0.48986 Alpha occ. eigenvalues -- -0.47342 -0.45274 -0.44128 -0.43348 -0.42688 Alpha occ. eigenvalues -- -0.40175 -0.37334 -0.34715 -0.31138 Alpha virt. eigenvalues -- -0.03072 -0.01286 0.02280 0.02984 0.04358 Alpha virt. eigenvalues -- 0.08706 0.10584 0.13671 0.13873 0.15267 Alpha virt. eigenvalues -- 0.16585 0.17865 0.19098 0.19705 0.20794 Alpha virt. eigenvalues -- 0.21251 0.21367 0.21600 0.21992 0.22404 Alpha virt. eigenvalues -- 0.22709 0.22785 0.23807 0.28706 0.29646 Alpha virt. eigenvalues -- 0.30127 0.30917 0.33774 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17249 -1.10803 -1.07947 -1.01423 -0.99055 1 1 C 1S 0.08095 -0.26023 -0.20966 0.39043 -0.12389 2 1PX 0.00115 -0.03335 -0.03339 0.01900 0.03907 3 1PY 0.02974 -0.04858 -0.04866 -0.00070 -0.12352 4 1PZ -0.03081 0.07718 0.04546 -0.06083 -0.05239 5 2 C 1S 0.11359 -0.23942 -0.23394 0.16365 -0.34649 6 1PX -0.00003 -0.05679 -0.05673 -0.03362 -0.03651 7 1PY -0.00858 0.06161 0.02207 -0.17909 -0.05511 8 1PZ -0.04734 0.05168 0.03618 0.03092 0.00292 9 3 C 1S 0.10366 -0.24440 -0.28366 -0.28057 -0.33630 10 1PX -0.02829 0.00223 -0.00546 -0.10021 0.08267 11 1PY -0.02661 0.06603 0.03016 -0.13042 -0.11688 12 1PZ -0.01107 0.01562 0.00595 0.07421 -0.14070 13 4 C 1S 0.07875 -0.26761 -0.27038 -0.33481 0.27749 14 1PX -0.03305 0.04376 0.01174 -0.08521 0.09139 15 1PY -0.00464 0.03393 0.00032 -0.14478 -0.12413 16 1PZ 0.01568 -0.03356 -0.03529 0.04831 -0.14591 17 5 C 1S 0.06670 -0.27376 -0.20740 0.08631 0.38447 18 1PX -0.02267 0.03940 -0.01457 -0.07988 0.03367 19 1PY 0.02434 -0.04435 -0.03615 -0.12333 0.02195 20 1PZ 0.02198 -0.07222 -0.06417 0.10214 0.00300 21 6 C 1S 0.06287 -0.25839 -0.19266 0.33744 0.19168 22 1PX -0.00946 0.01043 -0.00785 -0.04767 0.06538 23 1PY 0.03566 -0.10316 -0.07402 0.05931 0.02079 24 1PZ -0.00321 0.01636 -0.00072 0.04807 -0.11691 25 7 H 1S 0.01053 -0.03393 -0.05543 -0.13805 -0.10836 26 8 H 1S 0.02134 -0.07648 -0.06349 0.15262 -0.05324 27 9 H 1S 0.03806 -0.06611 -0.08034 0.04653 -0.16366 28 10 C 1S 0.03606 -0.09712 -0.15268 -0.30386 -0.34440 29 1PX -0.01006 0.00725 0.01092 -0.00909 0.04955 30 1PY -0.02473 0.06159 0.07822 0.09018 0.10687 31 1PZ -0.00658 0.01367 0.01728 0.04912 -0.01318 32 11 C 1S 0.02217 -0.11414 -0.14572 -0.35914 0.28294 33 1PX -0.01506 0.04935 0.05130 0.08220 -0.05556 34 1PY -0.00541 0.02959 0.02660 0.01767 -0.08554 35 1PZ 0.01029 -0.04180 -0.05028 -0.07983 0.02692 36 12 H 1S 0.01581 -0.08521 -0.06510 0.01184 0.17542 37 13 H 1S 0.01468 -0.07416 -0.05555 0.12685 0.07689 38 14 H 1S 0.00616 -0.03840 -0.04826 -0.12499 0.13159 39 15 O 1S 0.40073 -0.34138 0.53204 -0.07363 0.01994 40 1PX -0.12089 0.01078 -0.13647 0.02023 0.04772 41 1PY 0.15803 -0.03018 0.09882 -0.02922 -0.01503 42 1PZ 0.12357 -0.09160 0.08154 0.01024 0.00259 43 16 S 1S 0.62090 0.06694 0.09858 0.00434 -0.01009 44 1PX 0.08546 -0.18911 0.14957 -0.01897 -0.02822 45 1PY 0.12917 0.29097 -0.26510 0.01683 0.02473 46 1PZ -0.14089 0.01991 -0.15712 0.04414 -0.03647 47 1D 0 -0.03888 -0.02430 0.01409 -0.00218 -0.00831 48 1D+1 -0.02771 0.01710 -0.03853 0.00763 -0.00183 49 1D-1 0.02395 -0.02289 0.03956 -0.00701 -0.00463 50 1D+2 -0.04760 -0.04218 0.02119 -0.00382 -0.00581 51 1D-2 -0.07339 -0.00814 -0.01970 -0.00010 -0.00596 52 17 O 1S 0.46285 0.46365 -0.31893 0.04317 0.07882 53 1PX 0.09903 0.03500 -0.01852 -0.00078 -0.00261 54 1PY -0.24515 -0.15409 0.07304 -0.01102 -0.01706 55 1PZ 0.00432 0.01615 -0.03313 0.00811 -0.00967 56 18 H 1S 0.01265 -0.03029 -0.05182 -0.09977 -0.15047 57 19 H 1S 0.00762 -0.03803 -0.05415 -0.15464 0.07955 6 7 8 9 10 O O O O O Eigenvalues -- -0.90071 -0.84478 -0.77016 -0.74297 -0.71735 1 1 C 1S 0.28722 0.27838 -0.06921 -0.13828 0.20594 2 1PX -0.08457 0.01735 -0.08496 0.01488 -0.10968 3 1PY 0.14244 -0.23951 0.19028 0.00014 0.00882 4 1PZ 0.10044 -0.01821 0.09196 -0.08151 0.13095 5 2 C 1S 0.27147 -0.23945 0.27579 0.03443 -0.13628 6 1PX -0.05791 -0.04529 -0.12701 -0.04530 -0.10457 7 1PY -0.16431 -0.11976 0.05810 0.10125 -0.23511 8 1PZ 0.06819 0.06597 0.16071 -0.06957 0.08142 9 3 C 1S -0.14278 -0.14011 -0.22267 -0.00689 -0.20055 10 1PX -0.03103 0.10863 -0.15804 -0.08196 0.12424 11 1PY -0.16867 0.25112 0.13395 0.00137 0.08028 12 1PZ -0.02244 -0.00155 0.23028 0.03757 -0.11210 13 4 C 1S 0.12673 -0.15392 -0.23085 -0.09065 0.18719 14 1PX 0.14179 0.16184 0.12098 0.03957 -0.03220 15 1PY 0.10959 0.15685 -0.17744 0.02272 -0.18185 16 1PZ -0.11623 -0.09555 -0.21927 -0.02004 -0.05529 17 5 C 1S -0.31995 -0.19030 0.26281 0.00528 0.13894 18 1PX 0.05798 -0.04594 0.04586 0.01668 0.11412 19 1PY 0.14000 -0.14299 -0.12683 -0.10887 0.21455 20 1PZ -0.07054 0.05935 -0.15686 0.07288 -0.10924 21 6 C 1S -0.26935 0.30755 -0.09682 0.11260 -0.23541 22 1PX -0.09627 -0.10172 0.08921 0.04291 -0.02647 23 1PY 0.01933 -0.09011 -0.00453 -0.05165 0.13044 24 1PZ 0.18784 0.16350 -0.19250 -0.06696 0.06643 25 7 H 1S -0.12661 0.20254 0.08402 -0.02860 0.20507 26 8 H 1S 0.14993 0.18471 -0.02651 -0.10298 0.18187 27 9 H 1S 0.11615 -0.10173 0.24780 0.03505 -0.06851 28 10 C 1S -0.32351 0.31829 0.18237 -0.03374 0.24297 29 1PX 0.01531 0.05006 -0.05172 -0.02932 0.07382 30 1PY 0.03477 0.07953 0.13434 -0.00584 0.20927 31 1PZ -0.00061 -0.01842 0.11125 0.01190 -0.00133 32 11 C 1S 0.37006 0.26846 0.17437 0.10477 -0.22910 33 1PX -0.01921 0.05625 0.11185 0.06059 -0.14218 34 1PY -0.01456 0.07639 -0.03938 0.03137 -0.13739 35 1PZ 0.01413 -0.02461 -0.14388 -0.04830 0.09225 36 12 H 1S -0.13703 -0.08042 0.24294 -0.00356 0.07656 37 13 H 1S -0.13009 0.19251 -0.04343 0.08047 -0.18683 38 14 H 1S 0.16335 0.12699 0.18536 0.07772 -0.14950 39 15 O 1S -0.03927 0.03898 0.09917 -0.47662 -0.16768 40 1PX -0.04860 -0.07014 0.06929 -0.18840 -0.03115 41 1PY 0.02884 -0.00594 -0.05756 0.14645 0.07388 42 1PZ -0.00619 -0.02038 -0.02187 0.16822 0.05536 43 16 S 1S 0.03545 -0.00804 -0.04511 0.48707 0.17484 44 1PX 0.00668 -0.04229 -0.00328 -0.00068 -0.01999 45 1PY -0.01742 -0.02044 0.00789 -0.05027 -0.01555 46 1PZ 0.02660 -0.05551 0.03668 0.06539 -0.00151 47 1D 0 0.00687 -0.00063 0.00041 0.00727 0.00063 48 1D+1 0.00078 -0.00675 0.00327 0.00387 -0.00172 49 1D-1 0.00193 0.00501 -0.00157 0.00283 -0.00525 50 1D+2 0.00242 -0.00870 -0.00205 0.00821 0.00389 51 1D-2 0.00169 -0.00749 -0.00025 0.01007 0.00014 52 17 O 1S -0.04266 0.03280 0.05069 -0.47717 -0.16234 53 1PX -0.00052 -0.01521 -0.00679 0.07745 0.02000 54 1PY -0.00305 -0.00423 0.02164 -0.23385 -0.10109 55 1PZ 0.00622 -0.01589 0.01521 0.04099 0.00074 56 18 H 1S -0.14284 0.14889 0.18673 -0.00531 0.16000 57 19 H 1S 0.15454 0.18098 0.08121 0.07467 -0.19864 11 12 13 14 15 O O O O O Eigenvalues -- -0.63223 -0.60636 -0.59805 -0.58256 -0.54386 1 1 C 1S -0.02802 -0.02707 -0.17262 -0.04381 -0.01099 2 1PX 0.14537 -0.15852 0.08630 -0.14274 -0.09874 3 1PY 0.22623 0.23884 0.10275 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0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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-2 0.17953 52 17 O 1S 0.00000 1.87365 53 1PX 0.00000 0.00000 1.56979 54 1PY 0.00000 0.00000 0.00000 1.47906 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.68140 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 0.83960 57 19 H 1S 0.00000 0.84016 Gross orbital populations: 1 1 1 C 1S 1.10872 2 1PX 0.95571 3 1PY 0.98304 4 1PZ 0.98364 5 2 C 1S 1.11883 6 1PX 1.07707 7 1PY 1.01741 8 1PZ 1.09215 9 3 C 1S 1.08579 10 1PX 0.95449 11 1PY 0.95152 12 1PZ 0.95327 13 4 C 1S 1.09749 14 1PX 0.97132 15 1PY 0.96467 16 1PZ 0.96642 17 5 C 1S 1.12375 18 1PX 0.85411 19 1PY 0.96318 20 1PZ 0.99468 21 6 C 1S 1.10338 22 1PX 1.10644 23 1PY 1.07964 24 1PZ 1.01413 25 7 H 1S 0.84060 26 8 H 1S 0.86157 27 9 H 1S 0.83464 28 10 C 1S 1.12273 29 1PX 1.09113 30 1PY 1.03428 31 1PZ 1.10248 32 11 C 1S 1.12356 33 1PX 1.03105 34 1PY 1.12550 35 1PZ 1.05083 36 12 H 1S 0.85435 37 13 H 1S 0.83719 38 14 H 1S 0.84263 39 15 O 1S 1.88522 40 1PX 1.51975 41 1PY 1.55826 42 1PZ 1.64298 43 16 S 1S 1.88825 44 1PX 0.79254 45 1PY 0.79994 46 1PZ 0.86691 47 1D 0 0.06726 48 1D+1 0.04109 49 1D-1 0.09337 50 1D+2 0.10785 51 1D-2 0.17953 52 17 O 1S 1.87365 53 1PX 1.56979 54 1PY 1.47906 55 1PZ 1.68140 56 18 H 1S 0.83960 57 19 H 1S 0.84016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.031120 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.305457 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.945069 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.999899 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.935717 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.303591 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.840601 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861568 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834638 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.350616 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330944 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854354 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.837189 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842625 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.606203 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.836743 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.603900 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839603 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840164 Mulliken charges: 1 1 C -0.031120 2 C -0.305457 3 C 0.054931 4 C 0.000101 5 C 0.064283 6 C -0.303591 7 H 0.159399 8 H 0.138432 9 H 0.165362 10 C -0.350616 11 C -0.330944 12 H 0.145646 13 H 0.162811 14 H 0.157375 15 O -0.606203 16 S 1.163257 17 O -0.603900 18 H 0.160397 19 H 0.159836 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107313 2 C -0.140095 3 C 0.054931 4 C 0.000101 5 C 0.209930 6 C -0.140781 10 C -0.030820 11 C -0.013733 15 O -0.606203 16 S 1.163257 17 O -0.603900 APT charges: 1 1 C -0.031120 2 C -0.305457 3 C 0.054931 4 C 0.000101 5 C 0.064283 6 C -0.303591 7 H 0.159399 8 H 0.138432 9 H 0.165362 10 C -0.350616 11 C -0.330944 12 H 0.145646 13 H 0.162811 14 H 0.157375 15 O -0.606203 16 S 1.163257 17 O -0.603900 18 H 0.160397 19 H 0.159836 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.107313 2 C -0.140095 3 C 0.054931 4 C 0.000101 5 C 0.209930 6 C -0.140781 10 C -0.030820 11 C -0.013733 15 O -0.606203 16 S 1.163257 17 O -0.603900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5463 Y= -0.8996 Z= 1.5030 Tot= 1.8349 N-N= 3.485563827549D+02 E-N=-6.254505487786D+02 KE=-3.454360569565D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172494 -0.922337 2 O -1.108025 -1.005497 3 O -1.079469 -0.964890 4 O -1.014232 -1.023953 5 O -0.990546 -1.005325 6 O -0.900712 -0.911836 7 O -0.844782 -0.860928 8 O -0.770165 -0.776200 9 O -0.742969 -0.630609 10 O -0.717350 -0.718398 11 O -0.632228 -0.629436 12 O -0.606363 -0.580895 13 O -0.598050 -0.612469 14 O -0.582560 -0.483659 15 O -0.543865 -0.394037 16 O -0.538645 -0.441288 17 O -0.526280 -0.517292 18 O -0.521954 -0.454608 19 O -0.509460 -0.530410 20 O -0.489858 -0.485541 21 O -0.473422 -0.393690 22 O -0.452744 -0.439231 23 O -0.441277 -0.377280 24 O -0.433479 -0.348360 25 O -0.426879 -0.388921 26 O -0.401750 -0.394441 27 O -0.373336 -0.362397 28 O -0.347151 -0.272939 29 O -0.311381 -0.344936 30 V -0.030724 -0.286218 31 V -0.012861 -0.171514 32 V 0.022800 -0.105595 33 V 0.029844 -0.275018 34 V 0.043582 -0.252785 35 V 0.087056 -0.228586 36 V 0.105840 -0.044803 37 V 0.136709 -0.221249 38 V 0.138732 -0.223481 39 V 0.152674 -0.240617 40 V 0.165851 -0.187959 41 V 0.178655 -0.210555 42 V 0.190983 -0.242089 43 V 0.197051 -0.216860 44 V 0.207944 -0.197882 45 V 0.212515 -0.243535 46 V 0.213671 -0.220660 47 V 0.216001 -0.231329 48 V 0.219915 -0.231959 49 V 0.224041 -0.241344 50 V 0.227088 -0.237222 51 V 0.227854 -0.241043 52 V 0.238073 -0.250088 53 V 0.287065 -0.064345 54 V 0.296459 -0.127079 55 V 0.301272 -0.103185 56 V 0.309170 -0.108229 57 V 0.337736 -0.047274 Total kinetic energy from orbitals=-3.454360569565D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.000 -17.415 121.341 -23.743 5.001 70.899 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001264 -0.000007653 0.000020273 2 6 0.003630731 0.000042336 0.005037246 3 6 0.000007841 -0.000003069 -0.000012503 4 6 -0.000002086 0.000005672 0.000010368 5 6 0.008908722 -0.002670054 0.003528157 6 6 -0.000006564 -0.000000314 0.000000728 7 1 -0.000001272 0.000000159 0.000001464 8 1 -0.000007110 -0.000005508 -0.000009314 9 1 0.000001173 0.000006659 0.000005052 10 6 0.000010989 0.000016590 0.000001343 11 6 0.000011542 0.000016906 -0.000005875 12 1 -0.000004989 0.000005889 0.000002507 13 1 0.000012597 -0.000003687 0.000008328 14 1 0.000001807 -0.000004391 -0.000004313 15 8 -0.008945077 0.002670637 -0.003502438 16 16 -0.003610130 -0.000028204 -0.005100007 17 8 0.000000599 -0.000042379 0.000017859 18 1 -0.000006768 0.000005415 0.000001295 19 1 -0.000000742 -0.000005006 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.008945077 RMS 0.002200329 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016880110 RMS 0.002981064 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02162 0.00173 0.00695 0.01047 0.01184 Eigenvalues --- 0.01684 0.01820 0.01931 0.01990 0.02089 Eigenvalues --- 0.02341 0.02860 0.03511 0.04031 0.04440 Eigenvalues --- 0.04541 0.06597 0.07852 0.08078 0.08539 Eigenvalues --- 0.08596 0.10177 0.10469 0.10684 0.10805 Eigenvalues --- 0.10931 0.13716 0.14453 0.14887 0.15652 Eigenvalues --- 0.17936 0.18966 0.26026 0.26385 0.26848 Eigenvalues --- 0.26901 0.27284 0.27932 0.27993 0.28056 Eigenvalues --- 0.31197 0.36954 0.37455 0.39291 0.45877 Eigenvalues --- 0.50310 0.57829 0.60999 0.72820 0.75608 Eigenvalues --- 0.77279 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 -0.76492 0.21993 -0.21484 0.20523 -0.18474 D21 D10 D32 D24 R18 1 -0.18394 0.18264 0.16725 -0.15197 0.13127 RFO step: Lambda0=5.888423182D-03 Lambda=-1.96263570D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.05307620 RMS(Int)= 0.00799812 Iteration 2 RMS(Cart)= 0.01151403 RMS(Int)= 0.00080802 Iteration 3 RMS(Cart)= 0.00002466 RMS(Int)= 0.00080789 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59191 -0.00012 0.00000 0.02918 0.02925 2.62115 R2 2.69950 0.00084 0.00000 -0.03665 -0.03662 2.66288 R3 2.06030 0.00000 0.00000 0.00055 0.00055 2.06084 R4 2.79377 0.00048 0.00000 0.00181 0.00180 2.79557 R5 2.06171 0.00001 0.00000 -0.00154 -0.00154 2.06017 R6 2.80996 0.00116 0.00000 0.00005 0.00002 2.80998 R7 2.53585 0.00002 0.00000 -0.00129 -0.00129 2.53457 R8 2.80490 0.00062 0.00000 0.00897 0.00896 2.81386 R9 2.53383 0.00002 0.00000 -0.00198 -0.00198 2.53185 R10 2.59678 0.00099 0.00000 0.03661 0.03658 2.63336 R11 2.06201 -0.00001 0.00000 0.00024 0.00024 2.06224 R12 3.81755 0.01500 0.00000 -0.26861 -0.26861 3.54893 R13 2.05089 0.00000 0.00000 -0.00192 -0.00192 2.04897 R14 2.04094 0.00000 0.00000 -0.00097 -0.00097 2.03997 R15 2.04126 0.00001 0.00000 -0.00042 -0.00042 2.04083 R16 2.04183 0.00001 0.00000 0.00024 0.00024 2.04207 R17 2.04280 0.00000 0.00000 0.00122 0.00122 2.04402 R18 2.73834 -0.00069 0.00000 0.04176 0.04176 2.78010 R19 2.68552 -0.00004 0.00000 0.00990 0.00990 2.69542 A1 2.09415 0.00027 0.00000 -0.00541 -0.00714 2.08701 A2 2.11294 0.00000 0.00000 -0.01061 -0.00978 2.10316 A3 2.06910 -0.00012 0.00000 0.01485 0.01569 2.08479 A4 2.10728 -0.00078 0.00000 -0.02281 -0.02630 2.08098 A5 2.11075 0.00052 0.00000 -0.00749 -0.00864 2.10211 A6 2.02847 0.00043 0.00000 0.00152 0.00019 2.02866 A7 2.01911 0.00059 0.00000 -0.00987 -0.01155 2.00757 A8 2.11232 -0.00032 0.00000 0.00805 0.00888 2.12120 A9 2.15151 -0.00030 0.00000 0.00193 0.00276 2.15426 A10 2.01893 0.00088 0.00000 -0.00943 -0.01110 2.00783 A11 2.15983 -0.00049 0.00000 0.00751 0.00834 2.16817 A12 2.10431 -0.00041 0.00000 0.00196 0.00280 2.10711 A13 2.10720 -0.00228 0.00000 -0.02818 -0.03195 2.07526 A14 2.03916 0.00115 0.00000 0.00960 0.00825 2.04741 A15 1.58100 0.00360 0.00000 0.06827 0.06917 1.65017 A16 2.11743 0.00069 0.00000 -0.00276 -0.00373 2.11370 A17 1.64645 0.00440 0.00000 0.03726 0.03838 1.68482 A18 1.66733 -0.00605 0.00000 -0.00444 -0.00489 1.66244 A19 2.06927 0.00155 0.00000 -0.01223 -0.01410 2.05517 A20 2.08282 -0.00033 0.00000 0.02024 0.02104 2.10387 A21 2.11995 -0.00098 0.00000 -0.01066 -0.00979 2.11016 A22 2.15808 0.00000 0.00000 0.00076 0.00076 2.15884 A23 2.15304 0.00000 0.00000 -0.00130 -0.00130 2.15174 A24 1.97204 0.00000 0.00000 0.00054 0.00054 1.97257 A25 2.15395 0.00000 0.00000 0.00203 0.00203 2.15598 A26 2.15620 0.00000 0.00000 -0.00263 -0.00263 2.15357 A27 1.97303 0.00000 0.00000 0.00060 0.00060 1.97363 A28 2.08612 0.01688 0.00000 0.02619 0.02619 2.11232 A29 2.31813 0.00005 0.00000 -0.03841 -0.03841 2.27972 D1 -0.40770 0.00126 0.00000 -0.10966 -0.10920 -0.51689 D2 3.03240 0.00054 0.00000 0.00436 0.00408 3.03648 D3 2.86259 0.00000 0.00000 -0.10004 -0.09962 2.76297 D4 0.01951 -0.00071 0.00000 0.01397 0.01366 0.03316 D5 -0.01281 -0.00082 0.00000 -0.01891 -0.01891 -0.03172 D6 -2.99696 -0.00239 0.00000 0.00071 0.00095 -2.99601 D7 3.00330 0.00042 0.00000 -0.03011 -0.03023 2.97307 D8 0.01914 -0.00116 0.00000 -0.01049 -0.01037 0.00878 D9 0.38587 -0.00142 0.00000 0.11951 0.11906 0.50493 D10 -2.73263 -0.00031 0.00000 0.11484 0.11456 -2.61806 D11 -3.04076 -0.00071 0.00000 0.00940 0.00923 -3.03154 D12 0.12393 0.00040 0.00000 0.00472 0.00473 0.12866 D13 0.02333 0.00120 0.00000 -0.01064 -0.01056 0.01277 D14 -3.10203 0.00240 0.00000 -0.01372 -0.01348 -3.11551 D15 3.14125 0.00007 0.00000 -0.00577 -0.00588 3.13537 D16 0.01589 0.00127 0.00000 -0.00884 -0.00880 0.00709 D17 3.12375 -0.00059 0.00000 0.00596 0.00587 3.12962 D18 -0.02650 -0.00059 0.00000 0.00473 0.00464 -0.02186 D19 0.00706 0.00059 0.00000 0.00107 0.00116 0.00822 D20 3.13999 0.00059 0.00000 -0.00016 -0.00007 3.13993 D21 -0.43298 -0.00025 0.00000 -0.11202 -0.11113 -0.54411 D22 2.91618 0.00200 0.00000 0.00088 0.00138 2.91756 D23 1.23196 0.00688 0.00000 -0.02963 -0.03008 1.20187 D24 2.69294 -0.00141 0.00000 -0.10899 -0.10826 2.58468 D25 -0.24108 0.00084 0.00000 0.00391 0.00425 -0.23684 D26 -1.92531 0.00572 0.00000 -0.02660 -0.02721 -1.95252 D27 -3.13407 -0.00062 0.00000 0.00055 0.00047 -3.13360 D28 0.00506 -0.00062 0.00000 0.00218 0.00210 0.00716 D29 0.02451 0.00062 0.00000 -0.00257 -0.00249 0.02202 D30 -3.11954 0.00062 0.00000 -0.00094 -0.00086 -3.12040 D31 0.43979 0.00018 0.00000 0.13059 0.12985 0.56964 D32 -2.86274 0.00185 0.00000 0.11343 0.11282 -2.74992 D33 -2.91876 -0.00214 0.00000 0.01387 0.01418 -2.90458 D34 0.06190 -0.00047 0.00000 -0.00329 -0.00285 0.05905 D35 -1.18801 -0.00642 0.00000 0.03155 0.03184 -1.15617 D36 1.79265 -0.00474 0.00000 0.01439 0.01481 1.80746 D37 -1.01570 0.00140 0.00000 0.06868 0.06823 -0.94746 D38 1.09414 -0.00029 0.00000 0.04895 0.04949 1.14363 D39 -3.05836 0.00021 0.00000 0.05151 0.05141 -3.00695 D40 1.91858 0.00001 0.00000 -0.10711 -0.10711 1.81147 Item Value Threshold Converged? Maximum Force 0.016880 0.000450 NO RMS Force 0.002981 0.000300 NO Maximum Displacement 0.172960 0.001800 NO RMS Displacement 0.055543 0.001200 NO Predicted change in Energy= 2.477022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109911 -1.312132 1.573525 2 6 0 -0.278925 0.058855 1.448033 3 6 0 0.717007 0.842684 0.685001 4 6 0 1.404417 0.097502 -0.402779 5 6 0 0.972372 -1.317892 -0.567721 6 6 0 0.548877 -2.027919 0.554058 7 1 0 1.707008 2.723934 0.458306 8 1 0 -0.591717 -1.857181 2.385983 9 1 0 -0.870345 0.611619 2.178234 10 6 0 0.980535 2.123247 0.984367 11 6 0 2.357161 0.618355 -1.187668 12 1 0 1.285526 -1.834257 -1.476688 13 1 0 0.572235 -3.111839 0.568576 14 1 0 2.844458 0.068371 -1.980000 15 8 0 -0.739985 -0.878030 -1.201197 16 16 0 -1.626438 0.011804 -0.435215 17 8 0 -1.967034 1.382018 -0.637680 18 1 0 0.478753 2.662684 1.774015 19 1 0 2.716936 1.634022 -1.093089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387054 0.000000 3 C 2.473156 1.479353 0.000000 4 C 2.861125 2.502127 1.486975 0.000000 5 C 2.399231 2.743072 2.510501 1.489030 0.000000 6 C 1.409137 2.416418 2.878502 2.482922 1.393511 7 H 4.564509 3.467872 2.137895 2.780498 4.234239 8 H 1.090552 2.156104 3.448966 3.947472 3.385495 9 H 2.155169 1.090192 2.191534 3.478576 3.828693 10 C 3.652124 2.462304 1.341234 2.491484 3.774981 11 C 4.175814 3.769472 2.499465 1.339799 2.459884 12 H 3.394652 3.819080 3.487424 2.213393 1.091292 13 H 2.171219 3.398708 3.958884 3.454842 2.160909 14 H 4.823031 4.637567 3.496833 2.135929 2.724144 15 O 2.878285 2.847587 2.939630 2.487488 1.878015 16 S 2.843887 2.316166 2.727082 3.032239 2.922236 17 O 3.949276 2.991768 3.040468 3.615500 3.991806 18 H 4.023168 2.731349 2.134271 3.489332 4.644607 19 H 4.876650 4.232451 2.790616 2.135445 3.468906 6 7 8 9 10 6 C 0.000000 7 H 4.891885 0.000000 8 H 2.164730 5.476011 0.000000 9 H 3.408710 3.750037 2.493144 0.000000 10 C 4.195674 1.079504 4.503367 2.671347 0.000000 11 C 3.647776 2.750526 5.253109 4.663276 2.979520 12 H 2.168890 4.969804 4.294741 4.897811 4.670294 13 H 1.084269 5.946101 2.496382 4.305366 5.267421 14 H 4.010682 3.780363 5.880209 5.602302 4.060073 15 O 2.462586 4.660029 3.721369 3.695484 4.092010 16 S 3.141834 4.389292 3.538773 2.785959 3.642761 17 O 4.402013 4.062082 4.639660 3.118592 3.445087 18 H 4.847161 1.800959 4.685039 2.488036 1.079963 19 H 4.563265 2.148182 5.936297 4.961396 2.751409 11 12 13 14 15 11 C 0.000000 12 H 2.692069 0.000000 13 H 4.492739 2.514777 0.000000 14 H 1.080615 2.510693 4.666044 0.000000 15 O 3.439719 2.256759 3.137502 3.788197 0.000000 16 S 4.099164 3.601686 3.949544 4.730588 1.471166 17 O 4.425419 4.650538 5.300725 5.165070 2.632682 18 H 4.059466 5.607176 5.899740 5.140004 4.782662 19 H 1.081648 3.771609 5.466632 1.803923 4.274622 16 17 18 19 16 S 0.000000 17 O 1.426353 0.000000 18 H 4.042237 3.665822 0.000000 19 H 4.682871 4.712799 3.779933 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 -0.211190 -1.280300 1.589542 2 6 0 -0.267936 0.098750 1.451993 3 6 0 0.786122 0.791657 0.679123 4 6 0 1.406509 -0.016900 -0.403674 5 6 0 0.859576 -1.393608 -0.554503 6 6 0 0.383312 -2.056614 0.574864 7 1 0 1.925887 2.583510 0.432557 8 1 0 -0.733146 -1.776864 2.408254 9 1 0 -0.809631 0.704514 2.178723 10 6 0 1.154542 2.048973 0.966060 11 6 0 2.395939 0.417262 -1.195881 12 1 0 1.126297 -1.941915 -1.459565 13 1 0 0.317986 -3.138639 0.599219 14 1 0 2.833872 -0.177764 -1.984480 15 8 0 -0.813250 -0.820759 -1.187303 16 16 0 -1.621294 0.145388 -0.427068 17 8 0 -1.849376 1.537022 -0.641112 18 1 0 0.701300 2.634648 1.752112 19 1 0 2.837907 1.400886 -1.111563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957745 1.1068122 0.9407554 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 349.9526466267 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999139 0.007465 -0.000091 0.040815 Ang= 4.76 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) = 0.950096719356E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-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 0.000954568 -0.005478642 -0.001797324 2 6 -0.001988917 0.004271888 -0.001501476 3 6 0.000560576 0.000413189 0.000028165 4 6 0.000948347 0.001006775 -0.000591076 5 6 -0.001001031 0.003104299 -0.004140391 6 6 -0.003696471 -0.001889400 0.005459732 7 1 -0.000059778 0.000018806 -0.000042693 8 1 0.000372096 -0.000001194 0.000124770 9 1 0.000034314 0.000066191 0.000245286 10 6 -0.000015839 -0.000112558 -0.000159865 11 6 -0.000153786 -0.000033596 0.000194848 12 1 0.000787737 -0.000428127 -0.000202430 13 1 0.000320015 -0.000030575 0.000346574 14 1 0.000002544 -0.000001549 0.000014209 15 8 0.004512337 -0.003544509 -0.003001615 16 16 -0.001447206 0.002040143 0.004970000 17 8 -0.000107462 0.000604977 0.000078985 18 1 0.000016288 -0.000021401 0.000000639 19 1 -0.000038330 0.000015283 -0.000026336 ------------------------------------------------------------------- Cartesian Forces: Max 0.005478642 RMS 0.001923367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007846166 RMS 0.001478431 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04691 0.00177 0.00799 0.01069 0.01268 Eigenvalues --- 0.01689 0.01820 0.01931 0.01989 0.02102 Eigenvalues --- 0.02343 0.02857 0.03513 0.04132 0.04440 Eigenvalues --- 0.04556 0.06588 0.07840 0.08110 0.08538 Eigenvalues --- 0.08595 0.10159 0.10440 0.10682 0.10800 Eigenvalues --- 0.10908 0.13678 0.14451 0.14886 0.15635 Eigenvalues --- 0.17931 0.18938 0.26025 0.26386 0.26848 Eigenvalues --- 0.26901 0.27281 0.27932 0.27987 0.28055 Eigenvalues --- 0.31141 0.36911 0.37418 0.39286 0.45868 Eigenvalues --- 0.50311 0.57759 0.60939 0.72822 0.75608 Eigenvalues --- 0.77279 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 0.76222 -0.21137 0.20418 -0.18746 0.18215 D10 R18 D21 D32 D24 1 -0.17277 -0.16591 0.16441 -0.16184 0.13663 RFO step: Lambda0=7.257875728D-04 Lambda=-6.07578964D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02003126 RMS(Int)= 0.00034156 Iteration 2 RMS(Cart)= 0.00050285 RMS(Int)= 0.00006551 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00006551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62115 0.00470 0.00000 -0.00120 -0.00119 2.61996 R2 2.66288 -0.00250 0.00000 0.00339 0.00339 2.66628 R3 2.06084 -0.00007 0.00000 -0.00027 -0.00027 2.06057 R4 2.79557 0.00069 0.00000 0.00006 0.00007 2.79564 R5 2.06017 0.00018 0.00000 0.00049 0.00049 2.06065 R6 2.80998 -0.00013 0.00000 0.00013 0.00013 2.81011 R7 2.53457 -0.00017 0.00000 0.00025 0.00025 2.53481 R8 2.81386 0.00089 0.00000 -0.00259 -0.00260 2.81126 R9 2.53185 -0.00025 0.00000 0.00031 0.00031 2.53216 R10 2.63336 0.00498 0.00000 -0.00297 -0.00298 2.63037 R11 2.06224 0.00060 0.00000 0.00106 0.00106 2.06330 R12 3.54893 -0.00360 0.00000 0.09162 0.09162 3.64055 R13 2.04897 0.00004 0.00000 0.00026 0.00026 2.04923 R14 2.03997 -0.00001 0.00000 0.00022 0.00022 2.04019 R15 2.04083 -0.00002 0.00000 0.00016 0.00016 2.04100 R16 2.04207 -0.00001 0.00000 -0.00002 -0.00002 2.04205 R17 2.04402 0.00000 0.00000 -0.00024 -0.00024 2.04378 R18 2.78010 0.00517 0.00000 -0.00193 -0.00193 2.77817 R19 2.69542 0.00060 0.00000 -0.00047 -0.00047 2.69495 A1 2.08701 0.00010 0.00000 0.00306 0.00289 2.08990 A2 2.10316 0.00002 0.00000 0.00014 0.00020 2.10336 A3 2.08479 -0.00012 0.00000 -0.00189 -0.00183 2.08296 A4 2.08098 0.00028 0.00000 0.00770 0.00746 2.08844 A5 2.10211 -0.00020 0.00000 0.00085 0.00082 2.10292 A6 2.02866 -0.00014 0.00000 0.00051 0.00047 2.02914 A7 2.00757 0.00006 0.00000 0.00456 0.00440 2.01196 A8 2.12120 0.00010 0.00000 -0.00286 -0.00278 2.11842 A9 2.15426 -0.00015 0.00000 -0.00168 -0.00160 2.15266 A10 2.00783 -0.00029 0.00000 0.00260 0.00243 2.01026 A11 2.16817 0.00005 0.00000 -0.00220 -0.00211 2.16606 A12 2.10711 0.00025 0.00000 -0.00043 -0.00034 2.10676 A13 2.07526 0.00098 0.00000 0.01192 0.01164 2.08689 A14 2.04741 -0.00074 0.00000 -0.00245 -0.00246 2.04495 A15 1.65017 -0.00066 0.00000 -0.01988 -0.01979 1.63038 A16 2.11370 -0.00005 0.00000 -0.00201 -0.00202 2.11168 A17 1.68482 -0.00220 0.00000 -0.01080 -0.01068 1.67414 A18 1.66244 0.00231 0.00000 0.00748 0.00743 1.66987 A19 2.05517 -0.00105 0.00000 0.00395 0.00373 2.05890 A20 2.10387 0.00024 0.00000 -0.00292 -0.00289 2.10097 A21 2.11016 0.00078 0.00000 0.00194 0.00197 2.11213 A22 2.15884 0.00001 0.00000 -0.00008 -0.00008 2.15875 A23 2.15174 -0.00001 0.00000 0.00023 0.00023 2.15196 A24 1.97257 0.00000 0.00000 -0.00015 -0.00015 1.97243 A25 2.15598 0.00000 0.00000 -0.00044 -0.00044 2.15554 A26 2.15357 -0.00001 0.00000 0.00051 0.00051 2.15408 A27 1.97363 0.00001 0.00000 -0.00007 -0.00007 1.97356 A28 2.11232 -0.00785 0.00000 -0.01903 -0.01903 2.09328 A29 2.27972 0.00030 0.00000 0.00265 0.00265 2.28237 D1 -0.51689 -0.00011 0.00000 0.02903 0.02905 -0.48784 D2 3.03648 0.00009 0.00000 0.00401 0.00402 3.04050 D3 2.76297 -0.00015 0.00000 0.01821 0.01822 2.78119 D4 0.03316 0.00006 0.00000 -0.00680 -0.00681 0.02635 D5 -0.03172 0.00022 0.00000 0.00867 0.00865 -0.02306 D6 -2.99601 0.00029 0.00000 -0.01016 -0.01016 -3.00617 D7 2.97307 0.00026 0.00000 0.01953 0.01951 2.99259 D8 0.00878 0.00034 0.00000 0.00069 0.00070 0.00948 D9 0.50493 0.00038 0.00000 -0.03272 -0.03275 0.47218 D10 -2.61806 -0.00006 0.00000 -0.03351 -0.03352 -2.65159 D11 -3.03154 0.00016 0.00000 -0.00875 -0.00875 -3.04029 D12 0.12866 -0.00028 0.00000 -0.00954 -0.00953 0.11913 D13 0.01277 -0.00053 0.00000 0.00169 0.00170 0.01447 D14 -3.11551 -0.00088 0.00000 0.00369 0.00371 -3.11180 D15 3.13537 -0.00007 0.00000 0.00248 0.00248 3.13785 D16 0.00709 -0.00042 0.00000 0.00448 0.00449 0.01157 D17 3.12962 0.00030 0.00000 0.00126 0.00125 3.13087 D18 -0.02186 0.00026 0.00000 0.00048 0.00048 -0.02139 D19 0.00822 -0.00018 0.00000 0.00034 0.00035 0.00857 D20 3.13993 -0.00023 0.00000 -0.00043 -0.00043 3.13950 D21 -0.54411 0.00021 0.00000 0.03322 0.03331 -0.51080 D22 2.91756 -0.00038 0.00000 0.00895 0.00897 2.92653 D23 1.20187 -0.00254 0.00000 0.01144 0.01139 1.21326 D24 2.58468 0.00055 0.00000 0.03128 0.03136 2.61604 D25 -0.23684 -0.00004 0.00000 0.00701 0.00702 -0.22982 D26 -1.95252 -0.00220 0.00000 0.00950 0.00944 -1.94308 D27 -3.13360 0.00017 0.00000 -0.00057 -0.00058 -3.13418 D28 0.00716 0.00014 0.00000 -0.00216 -0.00216 0.00500 D29 0.02202 -0.00019 0.00000 0.00151 0.00152 0.02354 D30 -3.12040 -0.00022 0.00000 -0.00007 -0.00007 -3.12047 D31 0.56964 -0.00020 0.00000 -0.03943 -0.03951 0.53013 D32 -2.74992 -0.00034 0.00000 -0.02104 -0.02109 -2.77102 D33 -2.90458 0.00029 0.00000 -0.01415 -0.01417 -2.91875 D34 0.05905 0.00016 0.00000 0.00424 0.00425 0.06330 D35 -1.15617 0.00164 0.00000 -0.01255 -0.01253 -1.16870 D36 1.80746 0.00150 0.00000 0.00584 0.00589 1.81334 D37 -0.94746 -0.00119 0.00000 -0.03961 -0.03965 -0.98712 D38 1.14363 -0.00066 0.00000 -0.03269 -0.03265 1.11098 D39 -3.00695 -0.00067 0.00000 -0.03525 -0.03525 -3.04220 D40 1.81147 -0.00026 0.00000 0.03519 0.03519 1.84666 Item Value Threshold Converged? Maximum Force 0.007846 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.084265 0.001800 NO RMS Displacement 0.020018 0.001200 NO Predicted change in Energy= 6.204870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119968 -1.314662 1.568916 2 6 0 -0.266558 0.059492 1.457632 3 6 0 0.723094 0.841006 0.684057 4 6 0 1.414822 0.094090 -0.399885 5 6 0 0.995100 -1.324266 -0.558688 6 6 0 0.537811 -2.033357 0.548360 7 1 0 1.698030 2.728035 0.439190 8 1 0 -0.609647 -1.860110 2.376187 9 1 0 -0.853311 0.614435 2.190326 10 6 0 0.977583 2.126083 0.972287 11 6 0 2.364827 0.618681 -1.185881 12 1 0 1.321217 -1.842431 -1.462732 13 1 0 0.549185 -3.117630 0.561126 14 1 0 2.856630 0.068696 -1.975408 15 8 0 -0.749153 -0.853543 -1.227560 16 16 0 -1.633196 0.007928 -0.429023 17 8 0 -1.995562 1.377433 -0.593089 18 1 0 0.473444 2.668495 1.758503 19 1 0 2.716578 1.637468 -1.096254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386423 0.000000 3 C 2.478030 1.479390 0.000000 4 C 2.866415 2.505714 1.487044 0.000000 5 C 2.402117 2.751747 2.511335 1.487655 0.000000 6 C 1.410933 2.419463 2.883523 2.488844 1.391933 7 H 4.574363 3.466692 2.138069 2.778835 4.232141 8 H 1.090407 2.155534 3.454784 3.952714 3.387600 9 H 2.155309 1.090450 2.192084 3.482007 3.838263 10 C 3.660506 2.460537 1.341366 2.490588 3.774798 11 C 4.183411 3.771609 2.498276 1.339961 2.458570 12 H 3.398006 3.829734 3.488164 2.210999 1.091853 13 H 2.171199 3.400480 3.964361 3.462371 2.160782 14 H 4.830740 4.641137 3.495882 2.135821 2.722634 15 O 2.903237 2.876941 2.948439 2.503166 1.926497 16 S 2.833877 2.330199 2.735886 3.049375 2.949491 17 O 3.929312 2.988626 3.051221 3.648975 4.030438 18 H 4.031578 2.728557 2.134591 3.488896 4.645820 19 H 4.885100 4.232192 2.788878 2.135771 3.467612 6 7 8 9 10 6 C 0.000000 7 H 4.901926 0.000000 8 H 2.165093 5.488936 0.000000 9 H 3.412049 3.747415 2.493450 0.000000 10 C 4.204051 1.079622 4.514418 2.668495 0.000000 11 C 3.657716 2.744968 5.261201 4.664247 2.975634 12 H 2.166719 4.964721 4.297191 4.910152 4.668672 13 H 1.084408 5.958735 2.493732 4.306925 5.277225 14 H 4.020566 3.774218 5.888273 5.604894 4.056176 15 O 2.490408 4.646985 3.744280 3.721258 4.086455 16 S 3.136143 4.387465 3.522275 2.799475 3.642309 17 O 4.399361 4.065999 4.606414 3.103917 3.442451 18 H 4.855513 1.801040 4.697115 2.483125 1.080048 19 H 4.574575 2.141113 5.945980 4.959064 2.746218 11 12 13 14 15 11 C 0.000000 12 H 2.687534 0.000000 13 H 4.506508 2.513597 0.000000 14 H 1.080605 2.504543 4.680917 0.000000 15 O 3.444714 2.306434 3.164044 3.796245 0.000000 16 S 4.114613 3.636061 3.938565 4.749057 1.470145 17 O 4.465434 4.703704 5.292783 5.212233 2.633125 18 H 4.055671 5.607453 5.909205 5.136208 4.776617 19 H 1.081522 3.767099 5.482286 1.803766 4.270091 16 17 18 19 16 S 0.000000 17 O 1.426104 0.000000 18 H 4.037551 3.645932 0.000000 19 H 4.692669 4.746058 3.774164 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 -0.217680 -1.272571 1.590508 2 6 0 -0.268688 0.106344 1.455733 3 6 0 0.777220 0.804946 0.676870 4 6 0 1.422716 -0.005807 -0.389579 5 6 0 0.907421 -1.394453 -0.528327 6 6 0 0.395493 -2.051777 0.586722 7 1 0 1.881180 2.616183 0.408484 8 1 0 -0.748781 -1.769470 2.402918 9 1 0 -0.820462 0.712497 2.174902 10 6 0 1.117696 2.074167 0.945973 11 6 0 2.411475 0.439030 -1.176963 12 1 0 1.202788 -1.948895 -1.421352 13 1 0 0.332169 -3.133904 0.617262 14 1 0 2.869225 -0.156611 -1.953741 15 8 0 -0.796084 -0.816341 -1.217710 16 16 0 -1.623765 0.117096 -0.439914 17 8 0 -1.890022 1.505307 -0.628987 18 1 0 0.647140 2.663045 1.719474 19 1 0 2.831910 1.432614 -1.101365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2971892 1.0985574 0.9344469 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 349.4508106013 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.002361 0.003420 -0.006801 Ang= 0.91 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) = 0.953371287846E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 -0.000059360 0.000392974 0.000303395 2 6 0.000425582 -0.000445260 0.000440844 3 6 -0.000085551 -0.000086909 -0.000105813 4 6 -0.000382505 -0.000155035 0.000080741 5 6 0.001081898 -0.000376419 0.000635353 6 6 0.000187686 0.000228638 -0.000639550 7 1 0.000005948 0.000000942 0.000005392 8 1 -0.000080315 -0.000043965 -0.000040489 9 1 -0.000021125 0.000015256 -0.000019114 10 6 -0.000046597 0.000039476 -0.000025675 11 6 -0.000011311 0.000019908 -0.000084986 12 1 -0.000266830 0.000087495 0.000016735 13 1 -0.000126387 -0.000014778 -0.000088977 14 1 0.000000814 0.000000775 -0.000007230 15 8 -0.000590864 0.000145184 0.000156805 16 16 0.000159716 0.000191856 -0.000469794 17 8 -0.000190170 -0.000007458 -0.000157724 18 1 -0.000007744 0.000005880 -0.000002736 19 1 0.000007115 0.000001442 0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081898 RMS 0.000268350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001693478 RMS 0.000272816 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05776 0.00179 0.00927 0.01071 0.01311 Eigenvalues --- 0.01692 0.01821 0.01930 0.01994 0.02122 Eigenvalues --- 0.02386 0.02881 0.03584 0.04117 0.04440 Eigenvalues --- 0.04555 0.06631 0.07856 0.08103 0.08539 Eigenvalues --- 0.08596 0.10181 0.10453 0.10684 0.10804 Eigenvalues --- 0.10916 0.13696 0.14494 0.14887 0.15655 Eigenvalues --- 0.17934 0.19066 0.26027 0.26390 0.26848 Eigenvalues --- 0.26901 0.27283 0.27932 0.27993 0.28059 Eigenvalues --- 0.31570 0.36955 0.37434 0.39302 0.45874 Eigenvalues --- 0.50316 0.57792 0.61032 0.72811 0.75608 Eigenvalues --- 0.77278 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D10 1 -0.75331 0.21287 -0.20214 0.19579 0.17816 D3 D21 R18 D32 D24 1 -0.17791 -0.16941 0.16692 0.16063 -0.14391 RFO step: Lambda0=2.654087097D-05 Lambda=-2.35679218D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00588034 RMS(Int)= 0.00002983 Iteration 2 RMS(Cart)= 0.00004922 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61996 -0.00043 0.00000 0.00162 0.00162 2.62158 R2 2.66628 0.00021 0.00000 -0.00193 -0.00193 2.66434 R3 2.06057 0.00003 0.00000 0.00002 0.00002 2.06059 R4 2.79564 0.00003 0.00000 0.00010 0.00010 2.79574 R5 2.06065 0.00001 0.00000 -0.00004 -0.00004 2.06061 R6 2.81011 0.00007 0.00000 -0.00007 -0.00007 2.81003 R7 2.53481 0.00003 0.00000 0.00001 0.00001 2.53482 R8 2.81126 -0.00025 0.00000 0.00018 0.00018 2.81144 R9 2.53216 0.00006 0.00000 0.00000 0.00000 2.53216 R10 2.63037 -0.00041 0.00000 0.00193 0.00193 2.63230 R11 2.06330 -0.00014 0.00000 -0.00020 -0.00020 2.06311 R12 3.64055 0.00081 0.00000 -0.01873 -0.01873 3.62183 R13 2.04923 0.00001 0.00000 0.00001 0.00001 2.04925 R14 2.04019 0.00000 0.00000 -0.00004 -0.00004 2.04015 R15 2.04100 0.00000 0.00000 -0.00003 -0.00003 2.04096 R16 2.04205 0.00001 0.00000 0.00004 0.00004 2.04209 R17 2.04378 0.00000 0.00000 0.00008 0.00008 2.04386 R18 2.77817 -0.00021 0.00000 0.00258 0.00258 2.78075 R19 2.69495 0.00006 0.00000 0.00039 0.00039 2.69534 A1 2.08990 -0.00016 0.00000 -0.00059 -0.00060 2.08930 A2 2.10336 0.00010 0.00000 -0.00030 -0.00030 2.10305 A3 2.08296 0.00006 0.00000 0.00070 0.00070 2.08366 A4 2.08844 0.00003 0.00000 -0.00074 -0.00075 2.08769 A5 2.10292 0.00003 0.00000 -0.00084 -0.00085 2.10208 A6 2.02914 0.00000 0.00000 -0.00016 -0.00016 2.02898 A7 2.01196 0.00006 0.00000 -0.00057 -0.00057 2.01139 A8 2.11842 -0.00005 0.00000 0.00051 0.00051 2.11893 A9 2.15266 -0.00001 0.00000 0.00009 0.00009 2.15275 A10 2.01026 -0.00001 0.00000 -0.00035 -0.00035 2.00991 A11 2.16606 0.00003 0.00000 0.00034 0.00034 2.16640 A12 2.10676 -0.00002 0.00000 0.00004 0.00004 2.10680 A13 2.08689 -0.00007 0.00000 -0.00054 -0.00054 2.08635 A14 2.04495 0.00023 0.00000 0.00077 0.00077 2.04571 A15 1.63038 -0.00011 0.00000 0.00282 0.00282 1.63320 A16 2.11168 -0.00013 0.00000 -0.00045 -0.00045 2.11123 A17 1.67414 0.00050 0.00000 -0.00101 -0.00101 1.67313 A18 1.66987 -0.00048 0.00000 -0.00097 -0.00097 1.66890 A19 2.05890 0.00029 0.00000 -0.00031 -0.00031 2.05858 A20 2.10097 -0.00010 0.00000 0.00095 0.00095 2.10193 A21 2.11213 -0.00017 0.00000 -0.00094 -0.00094 2.11120 A22 2.15875 0.00000 0.00000 0.00007 0.00007 2.15883 A23 2.15196 0.00000 0.00000 -0.00002 -0.00002 2.15194 A24 1.97243 0.00000 0.00000 -0.00005 -0.00005 1.97238 A25 2.15554 0.00000 0.00000 0.00008 0.00008 2.15562 A26 2.15408 0.00000 0.00000 -0.00009 -0.00009 2.15399 A27 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A28 2.09328 0.00169 0.00000 0.00253 0.00253 2.09581 A29 2.28237 -0.00005 0.00000 -0.00128 -0.00128 2.28109 D1 -0.48784 0.00013 0.00000 -0.00458 -0.00457 -0.49241 D2 3.04050 -0.00003 0.00000 0.00061 0.00061 3.04111 D3 2.78119 0.00017 0.00000 -0.00286 -0.00286 2.77833 D4 0.02635 0.00001 0.00000 0.00233 0.00232 0.02867 D5 -0.02306 0.00007 0.00000 0.00059 0.00059 -0.02248 D6 -3.00617 0.00001 0.00000 0.00273 0.00273 -3.00344 D7 2.99259 0.00003 0.00000 -0.00118 -0.00118 2.99140 D8 0.00948 -0.00003 0.00000 0.00096 0.00096 0.01044 D9 0.47218 -0.00020 0.00000 0.00529 0.00529 0.47747 D10 -2.65159 -0.00011 0.00000 0.00351 0.00351 -2.64807 D11 -3.04029 -0.00003 0.00000 0.00017 0.00017 -3.04012 D12 0.11913 0.00005 0.00000 -0.00160 -0.00160 0.11753 D13 0.01447 0.00014 0.00000 -0.00216 -0.00216 0.01232 D14 -3.11180 0.00021 0.00000 -0.00452 -0.00452 -3.11633 D15 3.13785 0.00005 0.00000 -0.00034 -0.00034 3.13751 D16 0.01157 0.00012 0.00000 -0.00270 -0.00270 0.00887 D17 3.13087 -0.00005 0.00000 0.00103 0.00103 3.13190 D18 -0.02139 -0.00005 0.00000 0.00139 0.00139 -0.02000 D19 0.00857 0.00004 0.00000 -0.00089 -0.00089 0.00769 D20 3.13950 0.00004 0.00000 -0.00053 -0.00053 3.13897 D21 -0.51080 0.00010 0.00000 -0.00150 -0.00150 -0.51230 D22 2.92653 0.00003 0.00000 -0.00061 -0.00061 2.92591 D23 1.21326 0.00060 0.00000 -0.00111 -0.00111 1.21216 D24 2.61604 0.00004 0.00000 0.00078 0.00078 2.61683 D25 -0.22982 -0.00003 0.00000 0.00167 0.00167 -0.22815 D26 -1.94308 0.00054 0.00000 0.00118 0.00118 -1.94190 D27 -3.13418 -0.00003 0.00000 0.00066 0.00066 -3.13352 D28 0.00500 -0.00003 0.00000 0.00093 0.00093 0.00593 D29 0.02354 0.00004 0.00000 -0.00183 -0.00183 0.02171 D30 -3.12047 0.00004 0.00000 -0.00156 -0.00156 -3.12203 D31 0.53013 -0.00015 0.00000 0.00248 0.00248 0.53260 D32 -2.77102 -0.00008 0.00000 0.00050 0.00050 -2.77051 D33 -2.91875 -0.00002 0.00000 0.00177 0.00177 -2.91698 D34 0.06330 0.00005 0.00000 -0.00021 -0.00021 0.06309 D35 -1.16870 -0.00030 0.00000 -0.00011 -0.00011 -1.16881 D36 1.81334 -0.00023 0.00000 -0.00209 -0.00209 1.81126 D37 -0.98712 0.00046 0.00000 0.01353 0.01353 -0.97358 D38 1.11098 0.00043 0.00000 0.01329 0.01329 1.12427 D39 -3.04220 0.00030 0.00000 0.01247 0.01247 -3.02973 D40 1.84666 0.00049 0.00000 -0.00125 -0.00125 1.84541 Item Value Threshold Converged? Maximum Force 0.001693 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.034312 0.001800 NO RMS Displacement 0.005888 0.001200 NO Predicted change in Energy= 1.485518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118777 -1.316198 1.570579 2 6 0 -0.268130 0.058384 1.457565 3 6 0 0.722618 0.840458 0.685860 4 6 0 1.413157 0.094452 -0.399412 5 6 0 0.992905 -1.323812 -0.558541 6 6 0 0.538230 -2.033888 0.550234 7 1 0 1.698228 2.727382 0.442654 8 1 0 -0.607547 -1.861346 2.378621 9 1 0 -0.854349 0.612566 2.191226 10 6 0 0.977604 2.125191 0.975199 11 6 0 2.360507 0.620064 -1.187930 12 1 0 1.316921 -1.841997 -1.463203 13 1 0 0.550282 -3.118176 0.561685 14 1 0 2.850906 0.070641 -1.978750 15 8 0 -0.745037 -0.859976 -1.220147 16 16 0 -1.626238 0.013825 -0.429387 17 8 0 -1.985756 1.382049 -0.611246 18 1 0 0.473923 2.666993 1.762107 19 1 0 2.711479 1.639232 -1.099049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387283 0.000000 3 C 2.478273 1.479442 0.000000 4 C 2.866639 2.505272 1.487005 0.000000 5 C 2.401885 2.750520 2.511106 1.487752 0.000000 6 C 1.409909 2.418898 2.883445 2.489408 1.392953 7 H 4.574304 3.467009 2.138094 2.778968 4.232263 8 H 1.090419 2.156133 3.454637 3.952955 3.387818 9 H 2.155550 1.090427 2.192006 3.481585 3.837073 10 C 3.660558 2.460939 1.341370 2.490615 3.774681 11 C 4.183938 3.771453 2.498468 1.339963 2.458683 12 H 3.397283 3.828148 3.488156 2.211503 1.091748 13 H 2.170860 3.400431 3.964328 3.462547 2.161148 14 H 4.831157 4.640775 3.496051 2.135883 2.722804 15 O 2.896290 2.870709 2.945904 2.498467 1.916588 16 S 2.835712 2.325302 2.728410 3.040612 2.943784 17 O 3.940368 2.997049 3.051408 3.640795 4.024535 18 H 4.031598 2.729144 2.134570 3.488881 4.645565 19 H 4.885881 4.232425 2.789177 2.135762 3.467748 6 7 8 9 10 6 C 0.000000 7 H 4.901720 0.000000 8 H 2.164619 5.488259 0.000000 9 H 3.411137 3.747746 2.493244 0.000000 10 C 4.203758 1.079600 4.513842 2.668859 0.000000 11 C 3.658602 2.745579 5.261846 4.664124 2.976064 12 H 2.167282 4.965572 4.296925 4.908579 4.668995 13 H 1.084415 5.958397 2.494283 4.306603 5.276978 14 H 4.021600 3.774935 5.888985 5.604578 4.056630 15 O 2.481752 4.647966 3.738018 3.717230 4.086350 16 S 3.136512 4.379032 3.526883 2.796769 3.634655 17 O 4.403199 4.061079 4.621511 3.118659 3.442465 18 H 4.855003 1.800979 4.696330 2.483771 1.080032 19 H 4.575474 2.141867 5.946778 4.959343 2.746813 11 12 13 14 15 11 C 0.000000 12 H 2.688232 0.000000 13 H 4.506940 2.513273 0.000000 14 H 1.080626 2.505410 4.681371 0.000000 15 O 3.440343 2.296761 3.154717 3.791086 0.000000 16 S 4.103297 3.629743 3.940671 4.737992 1.471511 17 O 4.450077 4.693397 5.297100 5.194531 2.633784 18 H 4.056086 5.607518 5.908894 5.136643 4.776946 19 H 1.081566 3.767805 5.482859 1.803827 4.267108 16 17 18 19 16 S 0.000000 17 O 1.426311 0.000000 18 H 4.031454 3.651562 0.000000 19 H 4.680404 4.729494 3.774806 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 -0.214518 -1.285625 1.584506 2 6 0 -0.269276 0.094740 1.457430 3 6 0 0.775782 0.799690 0.683062 4 6 0 1.418432 -0.002482 -0.391509 5 6 0 0.903096 -1.390321 -0.538941 6 6 0 0.396335 -2.056613 0.574418 7 1 0 1.878857 2.613190 0.426372 8 1 0 -0.742766 -1.788068 2.395381 9 1 0 -0.819442 0.694912 2.182786 10 6 0 1.116577 2.066886 0.961178 11 6 0 2.402772 0.449408 -1.180415 12 1 0 1.194853 -1.938420 -1.436928 13 1 0 0.334347 -3.139031 0.596444 14 1 0 2.857908 -0.140058 -1.963444 15 8 0 -0.796331 -0.815741 -1.213564 16 16 0 -1.619228 0.123971 -0.435665 17 8 0 -1.883802 1.511630 -0.632555 18 1 0 0.647687 2.649615 1.740304 19 1 0 2.822066 1.443119 -1.099697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949479 1.1020595 0.9368032 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 349.5627937303 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002941 -0.000408 0.000081 Ang= -0.34 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) = 0.953609266276E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 0.000016026 -0.000150211 -0.000016038 2 6 -0.000039081 0.000194229 -0.000107397 3 6 0.000050202 0.000016231 0.000011439 4 6 -0.000000524 -0.000013908 0.000033629 5 6 -0.000056192 0.000039799 -0.000155618 6 6 -0.000025527 -0.000013721 0.000165606 7 1 -0.000002199 0.000001489 -0.000000953 8 1 -0.000006875 -0.000004372 -0.000005009 9 1 -0.000003955 -0.000002397 0.000004003 10 6 -0.000004835 0.000005714 -0.000006873 11 6 -0.000006540 0.000004770 -0.000004033 12 1 -0.000005850 0.000003748 0.000002955 13 1 -0.000013666 -0.000008043 -0.000006468 14 1 0.000001208 -0.000000707 -0.000000492 15 8 0.000241173 -0.000053339 -0.000089195 16 16 -0.000224441 -0.000022712 0.000102313 17 8 0.000079235 0.000001280 0.000072981 18 1 0.000002349 -0.000000238 0.000000248 19 1 -0.000000509 0.000002388 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241173 RMS 0.000069830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244006 RMS 0.000063133 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06355 0.00170 0.00979 0.01080 0.01332 Eigenvalues --- 0.01692 0.01801 0.01926 0.01993 0.02122 Eigenvalues --- 0.02385 0.02881 0.03928 0.04368 0.04482 Eigenvalues --- 0.04561 0.06658 0.07865 0.08139 0.08539 Eigenvalues --- 0.08596 0.10199 0.10452 0.10685 0.10806 Eigenvalues --- 0.10915 0.13701 0.14533 0.14889 0.15670 Eigenvalues --- 0.17934 0.19419 0.26030 0.26391 0.26848 Eigenvalues --- 0.26901 0.27284 0.27933 0.27999 0.28063 Eigenvalues --- 0.32036 0.37002 0.37433 0.39336 0.45888 Eigenvalues --- 0.50316 0.57795 0.61217 0.72789 0.75608 Eigenvalues --- 0.77276 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D10 1 -0.75990 0.21261 -0.19827 0.18715 0.17256 R18 D3 D21 D32 R2 1 0.17100 -0.16708 -0.15829 0.14054 -0.13403 RFO step: Lambda0=7.699203261D-07 Lambda=-2.33275954D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131058 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62158 0.00018 0.00000 -0.00013 -0.00013 2.62146 R2 2.66434 -0.00002 0.00000 0.00028 0.00028 2.66462 R3 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.79574 -0.00003 0.00000 -0.00009 -0.00009 2.79565 R5 2.06061 0.00000 0.00000 0.00002 0.00002 2.06063 R6 2.81003 -0.00005 0.00000 -0.00007 -0.00007 2.80996 R7 2.53482 0.00000 0.00000 0.00001 0.00001 2.53483 R8 2.81144 0.00002 0.00000 -0.00011 -0.00011 2.81133 R9 2.53216 0.00000 0.00000 0.00005 0.00005 2.53221 R10 2.63230 0.00010 0.00000 -0.00023 -0.00023 2.63208 R11 2.06311 -0.00001 0.00000 -0.00007 -0.00007 2.06304 R12 3.62183 -0.00013 0.00000 0.00245 0.00245 3.62427 R13 2.04925 0.00001 0.00000 0.00004 0.00004 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04096 0.00000 0.00000 0.00000 0.00000 2.04097 R16 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R17 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04386 R18 2.78075 0.00017 0.00000 -0.00008 -0.00008 2.78067 R19 2.69534 -0.00003 0.00000 0.00000 0.00000 2.69534 A1 2.08930 0.00001 0.00000 0.00000 0.00000 2.08930 A2 2.10305 0.00000 0.00000 0.00010 0.00010 2.10316 A3 2.08366 -0.00001 0.00000 -0.00014 -0.00014 2.08352 A4 2.08769 0.00001 0.00000 0.00020 0.00020 2.08789 A5 2.10208 -0.00001 0.00000 0.00009 0.00009 2.10217 A6 2.02898 0.00000 0.00000 0.00004 0.00004 2.02901 A7 2.01139 -0.00004 0.00000 0.00002 0.00002 2.01141 A8 2.11893 0.00002 0.00000 -0.00006 -0.00006 2.11887 A9 2.15275 0.00002 0.00000 0.00005 0.00005 2.15279 A10 2.00991 0.00006 0.00000 0.00019 0.00019 2.01010 A11 2.16640 -0.00003 0.00000 -0.00011 -0.00011 2.16629 A12 2.10680 -0.00003 0.00000 -0.00008 -0.00008 2.10672 A13 2.08635 0.00001 0.00000 0.00021 0.00021 2.08656 A14 2.04571 -0.00006 0.00000 0.00001 0.00001 2.04572 A15 1.63320 0.00004 0.00000 -0.00082 -0.00082 1.63238 A16 2.11123 0.00006 0.00000 0.00020 0.00020 2.11142 A17 1.67313 -0.00012 0.00000 0.00002 0.00002 1.67315 A18 1.66890 0.00006 0.00000 -0.00059 -0.00059 1.66831 A19 2.05858 -0.00006 0.00000 0.00011 0.00011 2.05870 A20 2.10193 0.00003 0.00000 -0.00018 -0.00018 2.10175 A21 2.11120 0.00003 0.00000 -0.00003 -0.00003 2.11116 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A24 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A25 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A26 2.15399 0.00000 0.00000 0.00001 0.00001 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.09581 -0.00024 0.00000 0.00023 0.00023 2.09604 A29 2.28109 0.00004 0.00000 -0.00003 -0.00003 2.28106 D1 -0.49241 -0.00001 0.00000 0.00073 0.00073 -0.49168 D2 3.04111 0.00000 0.00000 -0.00022 -0.00022 3.04089 D3 2.77833 -0.00001 0.00000 0.00105 0.00105 2.77939 D4 0.02867 0.00000 0.00000 0.00011 0.00011 0.02878 D5 -0.02248 -0.00002 0.00000 -0.00010 -0.00010 -0.02258 D6 -3.00344 0.00000 0.00000 0.00060 0.00060 -3.00284 D7 2.99140 -0.00002 0.00000 -0.00041 -0.00041 2.99100 D8 0.01044 0.00000 0.00000 0.00030 0.00030 0.01074 D9 0.47747 0.00003 0.00000 -0.00038 -0.00038 0.47709 D10 -2.64807 0.00000 0.00000 -0.00060 -0.00060 -2.64867 D11 -3.04012 0.00002 0.00000 0.00054 0.00054 -3.03958 D12 0.11753 -0.00001 0.00000 0.00032 0.00032 0.11785 D13 0.01232 -0.00004 0.00000 -0.00049 -0.00049 0.01183 D14 -3.11633 -0.00006 0.00000 -0.00109 -0.00109 -3.11741 D15 3.13751 0.00000 0.00000 -0.00027 -0.00027 3.13724 D16 0.00887 -0.00003 0.00000 -0.00086 -0.00086 0.00800 D17 3.13190 0.00002 0.00000 0.00005 0.00005 3.13195 D18 -0.02000 0.00002 0.00000 0.00004 0.00004 -0.01996 D19 0.00769 -0.00001 0.00000 -0.00019 -0.00019 0.00750 D20 3.13897 -0.00002 0.00000 -0.00020 -0.00020 3.13877 D21 -0.51230 0.00000 0.00000 0.00113 0.00113 -0.51117 D22 2.92591 -0.00004 0.00000 -0.00038 -0.00038 2.92553 D23 1.21216 -0.00012 0.00000 0.00071 0.00071 1.21287 D24 2.61683 0.00002 0.00000 0.00171 0.00171 2.61853 D25 -0.22815 -0.00001 0.00000 0.00019 0.00019 -0.22795 D26 -1.94190 -0.00009 0.00000 0.00129 0.00129 -1.94062 D27 -3.13352 0.00001 0.00000 0.00020 0.00020 -3.13332 D28 0.00593 0.00001 0.00000 0.00024 0.00024 0.00618 D29 0.02171 -0.00001 0.00000 -0.00043 -0.00043 0.02127 D30 -3.12203 -0.00001 0.00000 -0.00039 -0.00039 -3.12242 D31 0.53260 0.00000 0.00000 -0.00087 -0.00087 0.53173 D32 -2.77051 -0.00002 0.00000 -0.00159 -0.00159 -2.77210 D33 -2.91698 0.00002 0.00000 0.00067 0.00067 -2.91631 D34 0.06309 -0.00001 0.00000 -0.00005 -0.00005 0.06304 D35 -1.16881 0.00003 0.00000 0.00003 0.00003 -1.16878 D36 1.81126 0.00000 0.00000 -0.00069 -0.00069 1.81057 D37 -0.97358 -0.00017 0.00000 -0.00337 -0.00337 -0.97695 D38 1.12427 -0.00017 0.00000 -0.00328 -0.00328 1.12099 D39 -3.02973 -0.00012 0.00000 -0.00319 -0.00319 -3.03292 D40 1.84541 -0.00021 0.00000 -0.00255 -0.00255 1.84286 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008346 0.001800 NO RMS Displacement 0.001311 0.001200 NO Predicted change in Energy=-7.814133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119355 -1.315865 1.570335 2 6 0 -0.267971 0.058730 1.457350 3 6 0 0.723082 0.840528 0.685847 4 6 0 1.413793 0.094322 -0.399127 5 6 0 0.994043 -1.324056 -0.558008 6 6 0 0.538224 -2.033828 0.550342 7 1 0 1.698774 2.727408 0.442591 8 1 0 -0.609242 -1.861013 2.377704 9 1 0 -0.854692 0.613167 2.190438 10 6 0 0.977961 2.125328 0.975004 11 6 0 2.360598 0.620200 -1.188164 12 1 0 1.317988 -1.842187 -1.462682 13 1 0 0.549184 -3.118153 0.561548 14 1 0 2.851074 0.070755 -1.978916 15 8 0 -0.744330 -0.859097 -1.221441 16 16 0 -1.627570 0.011743 -0.429767 17 8 0 -1.985638 1.380975 -0.606829 18 1 0 0.473983 2.667289 1.761614 19 1 0 2.711019 1.639597 -1.099775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387215 0.000000 3 C 2.478317 1.479396 0.000000 4 C 2.866697 2.505215 1.486968 0.000000 5 C 2.401992 2.750717 2.511179 1.487693 0.000000 6 C 1.410059 2.418970 2.883480 2.489405 1.392834 7 H 4.574435 3.466938 2.138098 2.779001 4.232282 8 H 1.090423 2.156139 3.454822 3.953075 3.387810 9 H 2.155554 1.090440 2.191999 3.481532 3.837266 10 C 3.660646 2.460859 1.341374 2.490616 3.774736 11 C 4.184236 3.771388 2.498383 1.339988 2.458597 12 H 3.397375 3.828229 3.488130 2.211424 1.091712 13 H 2.170906 3.400411 3.964448 3.462722 2.161039 14 H 4.831495 4.640745 3.495978 2.135900 2.722690 15 O 2.897110 2.871454 2.946145 2.498540 1.917882 16 S 2.835077 2.326355 2.730759 3.042638 2.945108 17 O 3.936497 2.993250 3.049632 3.640706 4.024683 18 H 4.031645 2.729038 2.134568 3.488869 4.645637 19 H 4.886232 4.232305 2.789059 2.135785 3.467673 6 7 8 9 10 6 C 0.000000 7 H 4.901822 0.000000 8 H 2.164670 5.488644 0.000000 9 H 3.411262 3.747689 2.493367 0.000000 10 C 4.203842 1.079600 4.514166 2.668806 0.000000 11 C 3.658868 2.745487 5.262299 4.664021 2.975969 12 H 2.167262 4.965507 4.296876 4.908623 4.668951 13 H 1.084438 5.958716 2.494148 4.306611 5.277204 14 H 4.021902 3.774824 5.889454 5.604500 4.056534 15 O 2.482771 4.647664 3.738440 3.717615 4.086251 16 S 3.136182 4.381827 3.525067 2.797235 3.637226 17 O 4.401114 4.060672 4.616535 3.113402 3.440810 18 H 4.855081 1.800986 4.696644 2.483684 1.080033 19 H 4.575803 2.141697 5.947375 4.959169 2.746659 11 12 13 14 15 11 C 0.000000 12 H 2.688075 0.000000 13 H 4.507549 2.513296 0.000000 14 H 1.080622 2.505234 4.682071 0.000000 15 O 3.439477 2.297350 3.155244 3.790162 0.000000 16 S 4.104981 3.630465 3.939189 4.739367 1.471470 17 O 4.450449 4.694166 5.294580 5.195487 2.633727 18 H 4.055994 5.607478 5.909074 5.136547 4.776851 19 H 1.081563 3.767633 5.483585 1.803820 4.265877 16 17 18 19 16 S 0.000000 17 O 1.426310 0.000000 18 H 4.033683 3.648816 0.000000 19 H 4.682112 4.729531 3.774657 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 -0.219021 -1.281929 1.585950 2 6 0 -0.269953 0.098309 1.456661 3 6 0 0.777512 0.799461 0.682185 4 6 0 1.419406 -0.006027 -0.390305 5 6 0 0.901666 -1.393127 -0.535667 6 6 0 0.391486 -2.056160 0.577926 7 1 0 1.884794 2.610103 0.423404 8 1 0 -0.750094 -1.781858 2.396539 9 1 0 -0.819854 0.701113 2.180053 10 6 0 1.120738 2.066430 0.958358 11 6 0 2.404809 0.442763 -1.179694 12 1 0 1.192859 -1.943233 -1.432564 13 1 0 0.326045 -3.138368 0.601383 14 1 0 2.859345 -0.148964 -1.961359 15 8 0 -0.796331 -0.814815 -1.214364 16 16 0 -1.620035 0.125120 -0.437669 17 8 0 -1.879955 1.513992 -0.632186 18 1 0 0.652228 2.651594 1.735887 19 1 0 2.825663 1.435952 -1.100736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952476 1.1017684 0.9366252 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 349.5598786349 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000731 0.000308 0.000981 Ang= 0.14 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) = 0.953549263585E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 0.000004704 -0.000026994 -0.000010879 2 6 -0.000001554 -0.000003326 0.000020224 3 6 -0.000006840 0.000001813 -0.000011764 4 6 -0.000003798 -0.000000710 -0.000012251 5 6 0.000014459 0.000009292 -0.000000065 6 6 -0.000014857 -0.000000197 0.000018709 7 1 0.000000017 0.000000009 -0.000000086 8 1 0.000000954 -0.000000959 0.000000514 9 1 -0.000000017 0.000001827 -0.000000512 10 6 -0.000001208 -0.000000013 -0.000001349 11 6 0.000004519 -0.000000939 0.000006493 12 1 0.000006151 -0.000009059 0.000004572 13 1 0.000002952 0.000000030 0.000005585 14 1 -0.000000717 0.000000381 -0.000000525 15 8 -0.000015378 -0.000003338 -0.000053449 16 16 0.000041671 0.000022757 0.000058614 17 8 -0.000030100 0.000009399 -0.000023423 18 1 -0.000001070 0.000000148 -0.000000532 19 1 0.000000112 -0.000000120 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058614 RMS 0.000015162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069552 RMS 0.000012874 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05798 0.00191 0.00945 0.01050 0.01265 Eigenvalues --- 0.01688 0.01818 0.01925 0.01988 0.02115 Eigenvalues --- 0.02445 0.02884 0.04020 0.04418 0.04551 Eigenvalues --- 0.05148 0.06676 0.07862 0.08354 0.08542 Eigenvalues --- 0.08596 0.10209 0.10453 0.10686 0.10806 Eigenvalues --- 0.10917 0.13706 0.14568 0.14888 0.15678 Eigenvalues --- 0.17940 0.20009 0.26032 0.26400 0.26848 Eigenvalues --- 0.26901 0.27282 0.27933 0.28009 0.28066 Eigenvalues --- 0.32313 0.37035 0.37427 0.39361 0.45879 Eigenvalues --- 0.50318 0.57841 0.61333 0.72718 0.75605 Eigenvalues --- 0.77266 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D10 1 -0.76706 0.21028 -0.19665 0.18148 0.16937 D3 R18 D21 D32 R2 1 -0.16452 0.16329 -0.15348 0.13476 -0.12955 RFO step: Lambda0=2.405868026D-09 Lambda=-1.70713816D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053628 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62146 0.00001 0.00000 0.00007 0.00007 2.62153 R2 2.66462 -0.00002 0.00000 -0.00011 -0.00011 2.66452 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79565 0.00002 0.00000 0.00004 0.00004 2.79570 R5 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R6 2.80996 0.00001 0.00000 0.00002 0.00002 2.80998 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R8 2.81133 -0.00001 0.00000 0.00000 0.00000 2.81133 R9 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R10 2.63208 0.00002 0.00000 0.00008 0.00008 2.63215 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62427 0.00002 0.00000 -0.00041 -0.00041 3.62387 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 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 2.78067 0.00003 0.00000 0.00011 0.00011 2.78078 R19 2.69534 0.00002 0.00000 0.00001 0.00001 2.69535 A1 2.08930 -0.00001 0.00000 -0.00003 -0.00003 2.08927 A2 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 A3 2.08352 0.00000 0.00000 0.00005 0.00005 2.08357 A4 2.08789 0.00000 0.00000 -0.00001 -0.00001 2.08788 A5 2.10217 0.00000 0.00000 -0.00002 -0.00002 2.10214 A6 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02900 A7 2.01141 0.00001 0.00000 0.00000 0.00000 2.01141 A8 2.11887 0.00000 0.00000 0.00001 0.00001 2.11888 A9 2.15279 0.00000 0.00000 -0.00001 -0.00001 2.15278 A10 2.01010 -0.00001 0.00000 -0.00005 -0.00005 2.01005 A11 2.16629 0.00000 0.00000 0.00002 0.00002 2.16631 A12 2.10672 0.00001 0.00000 0.00004 0.00004 2.10676 A13 2.08656 0.00000 0.00000 -0.00011 -0.00011 2.08645 A14 2.04572 0.00001 0.00000 0.00010 0.00010 2.04581 A15 1.63238 -0.00003 0.00000 -0.00006 -0.00006 1.63232 A16 2.11142 -0.00002 0.00000 -0.00008 -0.00008 2.11134 A17 1.67315 0.00002 0.00000 0.00038 0.00038 1.67353 A18 1.66831 0.00001 0.00000 0.00000 0.00000 1.66831 A19 2.05870 0.00001 0.00000 0.00001 0.00001 2.05870 A20 2.10175 -0.00001 0.00000 0.00001 0.00001 2.10177 A21 2.11116 0.00000 0.00000 -0.00001 -0.00001 2.11115 A22 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A23 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A24 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15562 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 2.09604 -0.00004 0.00000 -0.00019 -0.00019 2.09586 A29 2.28106 -0.00001 0.00000 0.00000 0.00000 2.28106 D1 -0.49168 0.00000 0.00000 -0.00013 -0.00013 -0.49182 D2 3.04089 0.00000 0.00000 0.00000 0.00000 3.04089 D3 2.77939 0.00001 0.00000 -0.00013 -0.00013 2.77926 D4 0.02878 0.00000 0.00000 0.00000 0.00000 0.02878 D5 -0.02258 0.00001 0.00000 0.00013 0.00013 -0.02245 D6 -3.00284 0.00001 0.00000 0.00004 0.00004 -3.00280 D7 2.99100 0.00000 0.00000 0.00012 0.00012 2.99111 D8 0.01074 0.00000 0.00000 0.00003 0.00003 0.01077 D9 0.47709 -0.00001 0.00000 -0.00026 -0.00026 0.47682 D10 -2.64867 0.00000 0.00000 -0.00027 -0.00027 -2.64895 D11 -3.03958 0.00000 0.00000 -0.00039 -0.00039 -3.03997 D12 0.11785 0.00000 0.00000 -0.00040 -0.00040 0.11745 D13 0.01183 0.00001 0.00000 0.00062 0.00062 0.01245 D14 -3.11741 0.00001 0.00000 0.00075 0.00075 -3.11666 D15 3.13724 0.00000 0.00000 0.00063 0.00063 3.13788 D16 0.00800 0.00001 0.00000 0.00076 0.00076 0.00877 D17 3.13195 0.00000 0.00000 0.00003 0.00003 3.13198 D18 -0.01996 0.00000 0.00000 0.00002 0.00002 -0.01994 D19 0.00750 0.00000 0.00000 0.00002 0.00002 0.00752 D20 3.13877 0.00000 0.00000 0.00001 0.00001 3.13879 D21 -0.51117 0.00000 0.00000 -0.00065 -0.00065 -0.51181 D22 2.92553 0.00000 0.00000 -0.00029 -0.00029 2.92525 D23 1.21287 0.00001 0.00000 -0.00026 -0.00026 1.21261 D24 2.61853 0.00000 0.00000 -0.00077 -0.00077 2.61776 D25 -0.22795 0.00000 0.00000 -0.00041 -0.00041 -0.22837 D26 -1.94062 0.00000 0.00000 -0.00039 -0.00039 -1.94101 D27 -3.13332 0.00000 0.00000 -0.00001 -0.00001 -3.13333 D28 0.00618 0.00000 0.00000 -0.00001 -0.00001 0.00616 D29 0.02127 0.00000 0.00000 0.00013 0.00013 0.02140 D30 -3.12242 0.00000 0.00000 0.00013 0.00013 -3.12229 D31 0.53173 0.00000 0.00000 0.00027 0.00027 0.53201 D32 -2.77210 0.00000 0.00000 0.00036 0.00036 -2.77174 D33 -2.91631 0.00000 0.00000 -0.00007 -0.00007 -2.91638 D34 0.06304 0.00000 0.00000 0.00002 0.00002 0.06305 D35 -1.16878 0.00002 0.00000 0.00015 0.00015 -1.16864 D36 1.81057 0.00002 0.00000 0.00023 0.00023 1.81080 D37 -0.97695 0.00002 0.00000 -0.00042 -0.00042 -0.97737 D38 1.12099 0.00002 0.00000 -0.00049 -0.00049 1.12050 D39 -3.03292 0.00001 0.00000 -0.00050 -0.00050 -3.03342 D40 1.84286 0.00007 0.00000 0.00211 0.00211 1.84497 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002273 0.001800 NO RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-8.415394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119107 -1.315993 1.570363 2 6 0 -0.267859 0.058630 1.457411 3 6 0 0.723008 0.840517 0.685717 4 6 0 1.413835 0.094265 -0.399165 5 6 0 0.993734 -1.323986 -0.558264 6 6 0 0.538178 -2.033853 0.550187 7 1 0 1.698271 2.727567 0.442052 8 1 0 -0.608713 -1.861151 2.377897 9 1 0 -0.854393 0.613011 2.190691 10 6 0 0.977626 2.125424 0.974625 11 6 0 2.361079 0.619942 -1.187800 12 1 0 1.317486 -1.842141 -1.462995 13 1 0 0.549209 -3.118178 0.561336 14 1 0 2.851631 0.070453 -1.978475 15 8 0 -0.744299 -0.858430 -1.221548 16 16 0 -1.627321 0.012169 -0.429261 17 8 0 -1.986840 1.380972 -0.606742 18 1 0 0.473583 2.667423 1.761169 19 1 0 2.711820 1.639205 -1.099136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387254 0.000000 3 C 2.478365 1.479418 0.000000 4 C 2.866667 2.505243 1.486978 0.000000 5 C 2.401985 2.750671 2.511146 1.487694 0.000000 6 C 1.410002 2.418933 2.883493 2.489363 1.392876 7 H 4.574531 3.466966 2.138099 2.778999 4.232268 8 H 1.090423 2.156162 3.454847 3.953027 3.387834 9 H 2.155576 1.090440 2.192008 3.481567 3.837223 10 C 3.660749 2.460886 1.341374 2.490619 3.774711 11 C 4.184093 3.771410 2.498398 1.339983 2.458619 12 H 3.397336 3.828188 3.488126 2.211489 1.091713 13 H 2.170865 3.400391 3.964461 3.462648 2.161071 14 H 4.831332 4.640762 3.495991 2.135894 2.722727 15 O 2.897412 2.871378 2.945686 2.498296 1.917667 16 S 2.834999 2.325903 2.730089 3.042413 2.944806 17 O 3.937237 2.994030 3.050544 3.641881 4.025292 18 H 4.031785 2.729067 2.134571 3.488876 4.645608 19 H 4.886059 4.232333 2.789081 2.135782 3.467689 6 7 8 9 10 6 C 0.000000 7 H 4.901901 0.000000 8 H 2.164650 5.488716 0.000000 9 H 3.411216 3.747690 2.493367 0.000000 10 C 4.203909 1.079601 4.514247 2.668803 0.000000 11 C 3.658715 2.745508 5.262098 4.664066 2.975987 12 H 2.167251 4.965525 4.296865 4.908589 4.668947 13 H 1.084439 5.958801 2.494152 4.306585 5.277283 14 H 4.021728 3.774844 5.889231 5.604545 4.056550 15 O 2.483025 4.646836 3.738962 3.717611 4.085533 16 S 3.136066 4.380883 3.525198 2.796887 3.636275 17 O 4.401731 4.061198 4.617214 3.114135 3.441365 18 H 4.855166 1.800985 4.696775 2.483670 1.080034 19 H 4.575624 2.141746 5.947116 4.959225 2.746692 11 12 13 14 15 11 C 0.000000 12 H 2.688247 0.000000 13 H 4.507315 2.513252 0.000000 14 H 1.080623 2.505461 4.681789 0.000000 15 O 3.439491 2.297159 3.155678 3.790313 0.000000 16 S 4.105132 3.630283 3.939243 4.739670 1.471525 17 O 4.452100 4.694699 5.295121 5.197106 2.633783 18 H 4.056012 5.607456 5.909188 5.136565 4.776135 19 H 1.081562 3.767802 5.483315 1.803820 4.265902 16 17 18 19 16 S 0.000000 17 O 1.426316 0.000000 18 H 4.032636 3.649060 0.000000 19 H 4.682320 4.731442 3.774690 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 -0.217236 -1.282731 1.585688 2 6 0 -0.270159 0.097494 1.456646 3 6 0 0.776289 0.800293 0.682243 4 6 0 1.419545 -0.004202 -0.390189 5 6 0 0.903371 -1.391832 -0.536072 6 6 0 0.394185 -2.055849 0.577442 7 1 0 1.880733 2.612675 0.423503 8 1 0 -0.747468 -1.783540 2.396284 9 1 0 -0.820801 0.699368 2.180248 10 6 0 1.117502 2.067805 0.958418 11 6 0 2.404875 0.445829 -1.178954 12 1 0 1.195248 -1.941408 -1.433074 13 1 0 0.330281 -3.138154 0.600658 14 1 0 2.860400 -0.145204 -1.960571 15 8 0 -0.794931 -0.815143 -1.214781 16 16 0 -1.619828 0.123298 -0.437438 17 8 0 -1.883080 1.511515 -0.632192 18 1 0 0.648021 2.652247 1.735907 19 1 0 2.824676 1.439423 -1.099496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954006 1.1016768 0.9365472 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 349.5573650277 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000105 0.000045 -0.000674 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540617661E-02 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 0.000003504 -0.000031806 -0.000010588 2 6 -0.000008472 0.000029000 -0.000010808 3 6 0.000005882 -0.000000052 0.000001704 4 6 0.000003018 0.000005969 -0.000003231 5 6 -0.000007347 0.000017442 -0.000026072 6 6 -0.000025129 -0.000008274 0.000023242 7 1 -0.000000383 0.000000278 -0.000000451 8 1 0.000002285 0.000000131 0.000001438 9 1 0.000001895 0.000000177 0.000003754 10 6 -0.000002179 0.000000449 -0.000002290 11 6 0.000002268 -0.000000611 0.000003819 12 1 0.000008092 -0.000001852 0.000000723 13 1 0.000003503 -0.000000456 0.000003047 14 1 -0.000000147 0.000000033 -0.000000089 15 8 0.000029445 -0.000025494 -0.000012816 16 16 -0.000020652 0.000013450 0.000024139 17 8 0.000004499 0.000001482 0.000004662 18 1 0.000000122 0.000000000 0.000000147 19 1 -0.000000206 0.000000133 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031806 RMS 0.000011546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040048 RMS 0.000008677 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05551 0.00001 0.01043 0.01150 0.01230 Eigenvalues --- 0.01685 0.01820 0.01924 0.01994 0.02104 Eigenvalues --- 0.02465 0.02888 0.04022 0.04416 0.04550 Eigenvalues --- 0.05245 0.06669 0.07855 0.08356 0.08542 Eigenvalues --- 0.08596 0.10210 0.10453 0.10686 0.10807 Eigenvalues --- 0.10917 0.13705 0.14596 0.14887 0.15684 Eigenvalues --- 0.17940 0.20245 0.26033 0.26399 0.26848 Eigenvalues --- 0.26901 0.27279 0.27933 0.28013 0.28068 Eigenvalues --- 0.32067 0.37054 0.37408 0.39371 0.45849 Eigenvalues --- 0.50312 0.57847 0.61401 0.72679 0.75604 Eigenvalues --- 0.77261 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D21 1 -0.77799 -0.20069 0.19527 0.18896 -0.17890 R18 D3 D10 D24 D32 1 0.16728 -0.16304 0.14964 -0.14050 0.13717 RFO step: Lambda0=1.992126759D-08 Lambda=-2.32700552D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09495848 RMS(Int)= 0.00181768 Iteration 2 RMS(Cart)= 0.00322342 RMS(Int)= 0.00039675 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00039675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 0.00003 0.00000 0.00009 0.00021 2.62174 R2 2.66452 -0.00001 0.00000 0.00094 0.00131 2.66583 R3 2.06060 0.00000 0.00000 0.00017 0.00017 2.06077 R4 2.79570 0.00000 0.00000 -0.00087 -0.00110 2.79460 R5 2.06063 0.00000 0.00000 0.00053 0.00053 2.06116 R6 2.80998 0.00000 0.00000 -0.00131 -0.00167 2.80831 R7 2.53483 0.00000 0.00000 0.00067 0.00067 2.53550 R8 2.81133 0.00001 0.00000 0.00046 0.00037 2.81171 R9 2.53220 0.00000 0.00000 -0.00029 -0.00029 2.53191 R10 2.63215 0.00002 0.00000 -0.00050 -0.00028 2.63188 R11 2.06304 0.00000 0.00000 -0.00015 -0.00015 2.06289 R12 3.62387 -0.00002 0.00000 0.00019 0.00019 3.62405 R13 2.04929 0.00000 0.00000 -0.00065 -0.00065 2.04864 R14 2.04015 0.00000 0.00000 0.00015 0.00015 2.04030 R15 2.04097 0.00000 0.00000 0.00032 0.00032 2.04129 R16 2.04208 0.00000 0.00000 -0.00017 -0.00017 2.04192 R17 2.04386 0.00000 0.00000 -0.00025 -0.00025 2.04361 R18 2.78078 0.00003 0.00000 -0.00026 -0.00026 2.78052 R19 2.69535 0.00000 0.00000 -0.00156 -0.00156 2.69379 A1 2.08927 0.00000 0.00000 0.00470 0.00424 2.09352 A2 2.10314 0.00000 0.00000 -0.00239 -0.00219 2.10095 A3 2.08357 0.00000 0.00000 -0.00139 -0.00114 2.08243 A4 2.08788 0.00000 0.00000 0.01330 0.01212 2.10001 A5 2.10214 0.00000 0.00000 -0.00428 -0.00388 2.09827 A6 2.02900 0.00000 0.00000 -0.00197 -0.00141 2.02758 A7 2.01141 0.00000 0.00000 0.00019 -0.00170 2.00971 A8 2.11888 0.00000 0.00000 0.00163 0.00250 2.12138 A9 2.15278 0.00000 0.00000 -0.00157 -0.00069 2.15209 A10 2.01005 0.00000 0.00000 0.00230 0.00047 2.01053 A11 2.16631 0.00000 0.00000 0.00004 0.00078 2.16708 A12 2.10676 0.00000 0.00000 -0.00266 -0.00193 2.10483 A13 2.08645 0.00000 0.00000 -0.00684 -0.00750 2.07895 A14 2.04581 -0.00001 0.00000 -0.00248 -0.00221 2.04361 A15 1.63232 0.00000 0.00000 0.02508 0.02503 1.65735 A16 2.11134 0.00000 0.00000 0.00530 0.00557 2.11692 A17 1.67353 -0.00002 0.00000 -0.01330 -0.01318 1.66035 A18 1.66831 0.00001 0.00000 0.00231 0.00229 1.67061 A19 2.05870 -0.00001 0.00000 -0.00182 -0.00220 2.05650 A20 2.10177 0.00000 0.00000 0.00125 0.00140 2.10316 A21 2.11115 0.00000 0.00000 0.00295 0.00308 2.11423 A22 2.15883 0.00000 0.00000 0.00002 0.00001 2.15884 A23 2.15193 0.00000 0.00000 0.00014 0.00014 2.15208 A24 1.97238 0.00000 0.00000 -0.00018 -0.00018 1.97220 A25 2.15561 0.00000 0.00000 0.00038 0.00038 2.15599 A26 2.15400 0.00000 0.00000 0.00018 0.00018 2.15418 A27 1.97357 0.00000 0.00000 -0.00056 -0.00056 1.97301 A28 2.09586 -0.00004 0.00000 0.00900 0.00900 2.10486 A29 2.28106 0.00000 0.00000 0.00710 0.00710 2.28816 D1 -0.49182 0.00000 0.00000 0.02496 0.02538 -0.46644 D2 3.04089 0.00000 0.00000 0.00477 0.00508 3.04597 D3 2.77926 0.00000 0.00000 0.01682 0.01704 2.79630 D4 0.02878 0.00000 0.00000 -0.00337 -0.00325 0.02553 D5 -0.02245 0.00000 0.00000 0.02596 0.02601 0.00356 D6 -3.00280 0.00000 0.00000 0.00925 0.00913 -2.99367 D7 2.99111 0.00000 0.00000 0.03393 0.03418 3.02529 D8 0.01077 0.00000 0.00000 0.01722 0.01729 0.02806 D9 0.47682 0.00000 0.00000 -0.10186 -0.10180 0.37502 D10 -2.64895 0.00000 0.00000 -0.11889 -0.11893 -2.76787 D11 -3.03997 0.00000 0.00000 -0.08319 -0.08299 -3.12296 D12 0.11745 0.00000 0.00000 -0.10022 -0.10012 0.01732 D13 0.01245 0.00000 0.00000 0.11984 0.11975 0.13220 D14 -3.11666 0.00000 0.00000 0.14863 0.14857 -2.96809 D15 3.13788 0.00000 0.00000 0.13728 0.13724 -3.00807 D16 0.00877 0.00000 0.00000 0.16606 0.16607 0.17484 D17 3.13198 0.00000 0.00000 0.01818 0.01822 -3.13299 D18 -0.01994 0.00000 0.00000 0.01521 0.01525 -0.00469 D19 0.00752 0.00000 0.00000 -0.00028 -0.00033 0.00719 D20 3.13879 0.00000 0.00000 -0.00325 -0.00329 3.13549 D21 -0.51181 0.00000 0.00000 -0.07415 -0.07408 -0.58590 D22 2.92525 0.00000 0.00000 -0.06045 -0.06052 2.86473 D23 1.21261 -0.00002 0.00000 -0.07598 -0.07605 1.13656 D24 2.61776 0.00000 0.00000 -0.10185 -0.10178 2.51598 D25 -0.22837 0.00000 0.00000 -0.08814 -0.08821 -0.31657 D26 -1.94101 -0.00002 0.00000 -0.10368 -0.10374 -2.04474 D27 -3.13333 0.00000 0.00000 -0.00524 -0.00525 -3.13858 D28 0.00616 0.00000 0.00000 -0.00527 -0.00528 0.00089 D29 0.02140 0.00000 0.00000 0.02503 0.02504 0.04644 D30 -3.12229 0.00000 0.00000 0.02500 0.02501 -3.09728 D31 0.53201 0.00000 0.00000 -0.00385 -0.00411 0.52790 D32 -2.77174 0.00000 0.00000 0.01280 0.01272 -2.75902 D33 -2.91638 0.00000 0.00000 -0.01952 -0.01973 -2.93611 D34 0.06305 0.00000 0.00000 -0.00288 -0.00290 0.06016 D35 -1.16864 0.00000 0.00000 -0.02401 -0.02418 -1.19281 D36 1.81080 0.00001 0.00000 -0.00737 -0.00735 1.80345 D37 -0.97737 -0.00001 0.00000 -0.00953 -0.00909 -0.98646 D38 1.12050 -0.00001 0.00000 -0.01432 -0.01470 1.10580 D39 -3.03342 -0.00001 0.00000 -0.01088 -0.01095 -3.04437 D40 1.84497 -0.00001 0.00000 0.00808 0.00808 1.85306 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.266748 0.001800 NO RMS Displacement 0.094850 0.001200 NO Predicted change in Energy=-1.454479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088478 -1.329956 1.559916 2 6 0 -0.222923 0.048721 1.482716 3 6 0 0.717613 0.846019 0.666218 4 6 0 1.429320 0.089437 -0.396573 5 6 0 0.964339 -1.309549 -0.597699 6 6 0 0.515740 -2.039063 0.500602 7 1 0 1.570537 2.773597 0.305471 8 1 0 -0.546145 -1.883546 2.380463 9 1 0 -0.767898 0.591361 2.256159 10 6 0 0.899416 2.157300 0.884683 11 6 0 2.452312 0.577468 -1.111032 12 1 0 1.264006 -1.804806 -1.523217 13 1 0 0.503747 -3.123001 0.486569 14 1 0 2.960853 0.018929 -1.883675 15 8 0 -0.787287 -0.816623 -1.203227 16 16 0 -1.659225 0.024567 -0.368295 17 8 0 -2.036017 1.393965 -0.489973 18 1 0 0.378039 2.708381 1.653655 19 1 0 2.852977 1.572643 -0.974698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387366 0.000000 3 C 2.486633 1.478838 0.000000 4 C 2.854161 2.502657 1.486092 0.000000 5 C 2.400863 2.753655 2.510943 1.487892 0.000000 6 C 1.410694 2.422604 2.896874 2.483961 1.392730 7 H 4.600555 3.468048 2.138498 2.778043 4.225551 8 H 1.090513 2.155012 3.462116 3.937900 3.388286 9 H 2.153561 1.090720 2.190777 3.480902 3.841694 10 C 3.686845 2.462397 1.341729 2.489673 3.771037 11 C 4.150643 3.763507 2.497983 1.339828 2.457317 12 H 3.400059 3.831730 3.481242 2.210161 1.091633 13 H 2.172053 3.402966 3.978836 3.457800 2.162496 14 H 4.793352 4.633563 3.495449 2.135893 2.721150 15 O 2.895998 2.877780 2.919576 2.526852 1.917767 16 S 2.831957 2.343030 2.719257 3.089355 2.952216 17 O 3.926156 2.998082 3.036363 3.703927 4.040139 18 H 4.066274 2.732063 2.135119 3.488193 4.642855 19 H 4.847834 4.221656 2.789331 2.135633 3.466427 6 7 8 9 10 6 C 0.000000 7 H 4.930757 0.000000 8 H 2.164639 5.520410 0.000000 9 H 3.413039 3.746414 2.487929 0.000000 10 C 4.231334 1.079681 4.544826 2.667030 0.000000 11 C 3.632342 2.758078 5.218992 4.659176 2.981650 12 H 2.170397 4.939619 4.303669 4.914665 4.650720 13 H 1.084095 5.995057 2.495067 4.306392 5.310050 14 H 3.987315 3.783324 5.839634 5.600847 4.060291 15 O 2.468860 4.552491 3.746906 3.734989 4.006065 16 S 3.121542 4.294471 3.526403 2.829042 3.558813 17 O 4.390715 3.942505 4.604476 3.129464 3.330034 18 H 4.887403 1.801084 4.740059 2.481523 1.080204 19 H 4.547923 2.173885 5.895454 4.950968 2.759623 11 12 13 14 15 11 C 0.000000 12 H 2.693918 0.000000 13 H 4.476908 2.520887 0.000000 14 H 1.080536 2.516988 4.639736 0.000000 15 O 3.528029 2.299283 3.137126 3.899963 0.000000 16 S 4.214509 3.636719 3.913620 4.862255 1.471390 17 O 4.604072 4.710613 5.273236 5.366734 2.637187 18 H 4.060405 5.589840 5.948353 5.139726 4.684592 19 H 1.081431 3.772647 5.450069 1.803304 4.360313 16 17 18 19 16 S 0.000000 17 O 1.425492 0.000000 18 H 3.929578 3.485756 0.000000 19 H 4.808765 4.916212 3.784633 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 -0.127789 -1.290535 1.577171 2 6 0 -0.272585 0.084058 1.457536 3 6 0 0.692471 0.869708 0.658547 4 6 0 1.454257 0.093085 -0.353880 5 6 0 1.011675 -1.315746 -0.535914 6 6 0 0.525992 -2.020787 0.562597 7 1 0 1.540296 2.796283 0.280820 8 1 0 -0.612971 -1.827180 2.393155 9 1 0 -0.853902 0.640990 2.193448 10 6 0 0.852285 2.188228 0.848818 11 6 0 2.500599 0.573200 -1.039298 12 1 0 1.353618 -1.832028 -1.434908 13 1 0 0.525280 -3.104783 0.577260 14 1 0 3.045639 -0.000002 -1.775456 15 8 0 -0.718648 -0.858246 -1.224759 16 16 0 -1.632090 -0.004840 -0.448673 17 8 0 -2.017119 1.356645 -0.622276 18 1 0 0.294644 2.753736 1.580991 19 1 0 2.885543 1.575966 -0.913713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3218240 1.0968476 0.9179428 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 349.4471239717 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999175 0.005066 0.010036 -0.039029 Ang= 4.66 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) = 0.977087085818E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-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 0.000106978 0.001485084 0.000791109 2 6 0.000385290 -0.001585943 0.000321031 3 6 -0.000693967 -0.000303668 0.000260901 4 6 0.000223729 -0.000065949 -0.000101345 5 6 0.000130559 -0.000837863 0.000665346 6 6 0.001727314 0.000515559 0.000038725 7 1 0.000024388 -0.000059800 0.000043396 8 1 -0.000322513 -0.000020587 -0.000197137 9 1 -0.000301303 -0.000005295 -0.000511550 10 6 0.000491095 -0.000173360 0.000253849 11 6 -0.000507256 0.000253532 -0.000399683 12 1 -0.000469228 -0.000139149 0.000054877 13 1 -0.000298293 0.000032515 -0.000181412 14 1 0.000018720 -0.000013338 0.000028274 15 8 -0.001228614 0.001329001 -0.000153069 16 16 0.001143497 -0.000511453 -0.000583728 17 8 -0.000351637 0.000130719 -0.000327847 18 1 -0.000043407 -0.000008075 -0.000026539 19 1 -0.000035352 -0.000021931 0.000024803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727314 RMS 0.000560023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001674040 RMS 0.000449477 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04800 0.00220 0.01039 0.01126 0.01235 Eigenvalues --- 0.01685 0.01821 0.01926 0.01997 0.02106 Eigenvalues --- 0.02512 0.02892 0.04026 0.04415 0.04549 Eigenvalues --- 0.05250 0.06663 0.07851 0.08349 0.08542 Eigenvalues --- 0.08595 0.10213 0.10462 0.10686 0.10808 Eigenvalues --- 0.10923 0.13695 0.14605 0.14878 0.15680 Eigenvalues --- 0.17941 0.20404 0.26032 0.26398 0.26848 Eigenvalues --- 0.26901 0.27275 0.27933 0.28017 0.28074 Eigenvalues --- 0.32171 0.37066 0.37413 0.39354 0.45858 Eigenvalues --- 0.50312 0.57873 0.61453 0.72681 0.75600 Eigenvalues --- 0.77264 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D21 1 -0.77830 0.20889 -0.20457 0.18858 -0.16796 R18 D10 D3 R2 D32 1 0.16666 0.16480 -0.16451 -0.13297 0.13278 RFO step: Lambda0=3.012089675D-05 Lambda=-4.38905950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07896536 RMS(Int)= 0.00126361 Iteration 2 RMS(Cart)= 0.00223789 RMS(Int)= 0.00027828 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00027828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62174 -0.00167 0.00000 -0.00037 -0.00029 2.62145 R2 2.66583 0.00024 0.00000 -0.00160 -0.00135 2.66447 R3 2.06077 0.00000 0.00000 -0.00014 -0.00014 2.06063 R4 2.79460 -0.00018 0.00000 0.00108 0.00091 2.79551 R5 2.06116 -0.00021 0.00000 -0.00054 -0.00054 2.06062 R6 2.80831 0.00024 0.00000 0.00192 0.00167 2.80998 R7 2.53550 -0.00013 0.00000 -0.00059 -0.00059 2.53491 R8 2.81171 -0.00028 0.00000 -0.00013 -0.00017 2.81153 R9 2.53191 -0.00014 0.00000 0.00014 0.00014 2.53205 R10 2.63188 -0.00038 0.00000 0.00027 0.00043 2.63231 R11 2.06289 -0.00011 0.00000 0.00008 0.00008 2.06297 R12 3.62405 0.00098 0.00000 -0.00207 -0.00207 3.62198 R13 2.04864 -0.00003 0.00000 0.00057 0.00057 2.04922 R14 2.04030 -0.00004 0.00000 -0.00015 -0.00015 2.04015 R15 2.04129 0.00000 0.00000 -0.00026 -0.00026 2.04103 R16 2.04192 0.00000 0.00000 0.00014 0.00014 2.04205 R17 2.04361 -0.00003 0.00000 0.00020 0.00020 2.04380 R18 2.78052 -0.00120 0.00000 0.00026 0.00026 2.78078 R19 2.69379 0.00025 0.00000 0.00137 0.00137 2.69516 A1 2.09352 -0.00024 0.00000 -0.00346 -0.00380 2.08972 A2 2.10095 0.00010 0.00000 0.00178 0.00192 2.10287 A3 2.08243 0.00010 0.00000 0.00081 0.00099 2.08342 A4 2.10001 -0.00003 0.00000 -0.00949 -0.01032 2.08969 A5 2.09827 0.00006 0.00000 0.00311 0.00339 2.10166 A6 2.02758 0.00000 0.00000 0.00083 0.00122 2.02880 A7 2.00971 0.00037 0.00000 0.00311 0.00178 2.01149 A8 2.12138 -0.00004 0.00000 -0.00266 -0.00204 2.11934 A9 2.15209 -0.00032 0.00000 -0.00043 0.00019 2.15228 A10 2.01053 -0.00044 0.00000 0.00064 -0.00062 2.00991 A11 2.16708 0.00009 0.00000 -0.00114 -0.00063 2.16646 A12 2.10483 0.00035 0.00000 0.00135 0.00185 2.10669 A13 2.07895 -0.00036 0.00000 0.00604 0.00559 2.08454 A14 2.04361 0.00061 0.00000 0.00241 0.00259 2.04620 A15 1.65735 -0.00088 0.00000 -0.02144 -0.02147 1.63588 A16 2.11692 -0.00026 0.00000 -0.00509 -0.00489 2.11202 A17 1.66035 0.00152 0.00000 0.01357 0.01366 1.67401 A18 1.67061 -0.00064 0.00000 -0.00349 -0.00349 1.66711 A19 2.05650 0.00051 0.00000 0.00223 0.00196 2.05847 A20 2.10316 -0.00026 0.00000 -0.00135 -0.00127 2.10190 A21 2.11423 -0.00030 0.00000 -0.00299 -0.00290 2.11133 A22 2.15884 -0.00003 0.00000 -0.00003 -0.00003 2.15881 A23 2.15208 -0.00001 0.00000 -0.00013 -0.00013 2.15194 A24 1.97220 0.00003 0.00000 0.00019 0.00019 1.97239 A25 2.15599 0.00002 0.00000 -0.00033 -0.00033 2.15566 A26 2.15418 -0.00005 0.00000 -0.00020 -0.00020 2.15399 A27 1.97301 0.00003 0.00000 0.00052 0.00052 1.97353 A28 2.10486 0.00104 0.00000 -0.00782 -0.00782 2.09704 A29 2.28816 -0.00023 0.00000 -0.00609 -0.00609 2.28207 D1 -0.46644 -0.00017 0.00000 -0.02248 -0.02217 -0.48861 D2 3.04597 -0.00027 0.00000 -0.00537 -0.00515 3.04082 D3 2.79630 0.00020 0.00000 -0.01426 -0.01408 2.78222 D4 0.02553 0.00010 0.00000 0.00286 0.00294 0.02847 D5 0.00356 -0.00003 0.00000 -0.02298 -0.02293 -0.01937 D6 -2.99367 0.00039 0.00000 -0.00647 -0.00655 -3.00022 D7 3.02529 -0.00040 0.00000 -0.03104 -0.03086 2.99443 D8 0.02806 0.00002 0.00000 -0.01453 -0.01448 0.01359 D9 0.37502 0.00024 0.00000 0.08641 0.08642 0.46144 D10 -2.76787 0.00039 0.00000 0.10048 0.10045 -2.66742 D11 -3.12296 0.00035 0.00000 0.07055 0.07067 -3.05230 D12 0.01732 0.00050 0.00000 0.08462 0.08470 0.10203 D13 0.13220 0.00007 0.00000 -0.09976 -0.09979 0.03241 D14 -2.96809 0.00004 0.00000 -0.12352 -0.12355 -3.09163 D15 -3.00807 -0.00008 0.00000 -0.11411 -0.11412 -3.12218 D16 0.17484 -0.00011 0.00000 -0.13787 -0.13788 0.03696 D17 -3.13299 -0.00013 0.00000 -0.01519 -0.01516 3.13504 D18 -0.00469 -0.00012 0.00000 -0.01261 -0.01258 -0.01727 D19 0.00719 0.00003 0.00000 0.00006 0.00003 0.00722 D20 3.13549 0.00004 0.00000 0.00264 0.00261 3.13811 D21 -0.58590 -0.00003 0.00000 0.05968 0.05971 -0.52619 D22 2.86473 0.00008 0.00000 0.04913 0.04906 2.91379 D23 1.13656 0.00117 0.00000 0.06408 0.06401 1.20057 D24 2.51598 0.00000 0.00000 0.08247 0.08252 2.59850 D25 -0.31657 0.00010 0.00000 0.07191 0.07187 -0.24470 D26 -2.04474 0.00119 0.00000 0.08686 0.08682 -1.95792 D27 -3.13858 -0.00002 0.00000 0.00422 0.00421 -3.13437 D28 0.00089 0.00001 0.00000 0.00433 0.00432 0.00521 D29 0.04644 -0.00004 0.00000 -0.02075 -0.02074 0.02570 D30 -3.09728 -0.00001 0.00000 -0.02064 -0.02063 -3.11791 D31 0.52790 0.00027 0.00000 0.00647 0.00629 0.53419 D32 -2.75902 -0.00014 0.00000 -0.01001 -0.01004 -2.76906 D33 -2.93611 0.00032 0.00000 0.01896 0.01880 -2.91730 D34 0.06016 -0.00009 0.00000 0.00249 0.00248 0.06263 D35 -1.19281 0.00047 0.00000 0.02240 0.02228 -1.17053 D36 1.80345 0.00006 0.00000 0.00593 0.00595 1.80940 D37 -0.98646 0.00067 0.00000 0.00561 0.00594 -0.98052 D38 1.10580 0.00040 0.00000 0.01051 0.01023 1.11604 D39 -3.04437 0.00029 0.00000 0.00710 0.00704 -3.03733 D40 1.85306 0.00086 0.00000 -0.00302 -0.00302 1.85004 Item Value Threshold Converged? Maximum Force 0.001674 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.220287 0.001800 NO RMS Displacement 0.079056 0.001200 NO Predicted change in Energy=-2.311431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113319 -1.318680 1.569418 2 6 0 -0.261016 0.056431 1.461637 3 6 0 0.721773 0.841004 0.682564 4 6 0 1.416144 0.093212 -0.398988 5 6 0 0.987905 -1.321907 -0.565118 6 6 0 0.535732 -2.034858 0.542841 7 1 0 1.677308 2.735541 0.419359 8 1 0 -0.597904 -1.865345 2.378979 9 1 0 -0.841794 0.608917 2.200893 10 6 0 0.964648 2.130814 0.959695 11 6 0 2.376752 0.612939 -1.175166 12 1 0 1.305790 -1.836753 -1.473765 13 1 0 0.543195 -3.119210 0.549689 14 1 0 2.870413 0.062092 -1.962934 15 8 0 -0.750763 -0.850010 -1.219313 16 16 0 -1.631875 0.015157 -0.418988 17 8 0 -1.996327 1.383655 -0.587750 18 1 0 0.457861 2.674531 1.743326 19 1 0 2.736406 1.628314 -1.078318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387213 0.000000 3 C 2.479541 1.479319 0.000000 4 C 2.864842 2.505223 1.486976 0.000000 5 C 2.401864 2.750883 2.511119 1.487800 0.000000 6 C 1.409979 2.419191 2.885259 2.488142 1.392959 7 H 4.578830 3.467142 2.138129 2.778453 4.231708 8 H 1.090438 2.155976 3.455965 3.950878 3.387894 9 H 2.155241 1.090432 2.191786 3.481898 3.837538 10 C 3.665076 2.461151 1.341417 2.490319 3.774504 11 C 4.179037 3.770975 2.498426 1.339902 2.458593 12 H 3.397534 3.828265 3.487293 2.211806 1.091676 13 H 2.170891 3.400455 3.966464 3.461456 2.161217 14 H 4.825629 4.640427 3.496000 2.135836 2.722715 15 O 2.898794 2.872104 2.940243 2.501617 1.916671 16 S 2.835294 2.327597 2.726738 3.049084 2.944884 17 O 3.937221 2.995465 3.048972 3.653195 4.028178 18 H 4.037601 2.729576 2.134640 3.488700 4.645576 19 H 4.880186 4.231634 2.789141 2.135678 3.467626 6 7 8 9 10 6 C 0.000000 7 H 4.906644 0.000000 8 H 2.164548 5.494074 0.000000 9 H 3.411196 3.747301 2.492623 0.000000 10 C 4.208392 1.079603 4.519427 2.668327 0.000000 11 C 3.654002 2.745391 5.255703 4.664421 2.975839 12 H 2.167703 4.962642 4.297500 4.908822 4.666872 13 H 1.084399 5.965007 2.494110 4.306228 5.282847 14 H 4.015824 3.774407 5.881874 5.605083 4.056269 15 O 2.482765 4.630006 3.741921 3.719484 4.071366 16 S 3.134677 4.365090 3.526189 2.800099 3.621975 17 O 4.401794 4.041963 4.616608 3.116038 3.423478 18 H 4.860615 1.801017 4.704165 2.482988 1.080064 19 H 4.570553 2.142586 5.939375 4.959426 2.746840 11 12 13 14 15 11 C 0.000000 12 H 2.690187 0.000000 13 H 4.501776 2.514084 0.000000 14 H 1.080607 2.508573 4.674388 0.000000 15 O 3.453045 2.295173 3.154831 3.807601 0.000000 16 S 4.122892 3.629325 3.936181 4.759892 1.471527 17 O 4.479161 4.696810 5.293272 5.227124 2.634305 18 H 4.055848 5.605385 5.916036 5.136304 4.760294 19 H 1.081535 3.769579 5.477186 1.803762 4.280458 16 17 18 19 16 S 0.000000 17 O 1.426216 0.000000 18 H 4.014333 3.622611 0.000000 19 H 4.703070 4.764376 3.774654 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 -0.198583 -1.286300 1.584374 2 6 0 -0.272973 0.092999 1.456466 3 6 0 0.758601 0.814406 0.679412 4 6 0 1.425716 0.016475 -0.383302 5 6 0 0.926147 -1.376607 -0.535951 6 6 0 0.424277 -2.049538 0.575635 7 1 0 1.814829 2.652772 0.403035 8 1 0 -0.720603 -1.795659 2.394993 9 1 0 -0.832807 0.685223 2.180965 10 6 0 1.065214 2.093559 0.942386 11 6 0 2.421273 0.474616 -1.154216 12 1 0 1.227436 -1.919920 -1.433611 13 1 0 0.375013 -3.132607 0.597000 14 1 0 2.894777 -0.112113 -1.928333 15 8 0 -0.777640 -0.823995 -1.218121 16 16 0 -1.621770 0.096943 -0.440490 17 8 0 -1.912227 1.480074 -0.631998 18 1 0 0.578280 2.673793 1.712297 19 1 0 2.832297 1.471141 -1.066380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2994857 1.1009543 0.9335522 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 349.5408284398 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999487 -0.004379 -0.007955 0.030724 Ang= -3.67 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) = 0.954052200046E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-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 0.000011948 0.000040929 0.000051800 2 6 0.000007058 -0.000009832 -0.000054023 3 6 -0.000028393 -0.000036165 -0.000018443 4 6 0.000005521 -0.000038366 0.000072154 5 6 0.000000166 0.000013903 0.000024914 6 6 0.000008481 -0.000001581 -0.000041329 7 1 0.000004209 0.000004431 0.000003029 8 1 -0.000009599 -0.000000279 -0.000000376 9 1 -0.000029125 0.000008900 -0.000024764 10 6 0.000050316 -0.000001495 0.000082289 11 6 -0.000060375 0.000019155 -0.000097627 12 1 0.000013922 -0.000002051 0.000005747 13 1 0.000002109 -0.000003516 0.000001937 14 1 0.000003210 -0.000000068 0.000001954 15 8 0.000009842 0.000009212 0.000031170 16 16 0.000007810 0.000000326 -0.000030053 17 8 0.000000361 -0.000008499 -0.000001590 18 1 0.000000222 0.000001147 -0.000002342 19 1 0.000002318 0.000003849 -0.000004448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097627 RMS 0.000028519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061234 RMS 0.000020765 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05666 0.00220 0.01038 0.01232 0.01233 Eigenvalues --- 0.01685 0.01821 0.01925 0.01991 0.02105 Eigenvalues --- 0.02493 0.02884 0.04039 0.04414 0.04551 Eigenvalues --- 0.05231 0.06668 0.07857 0.08353 0.08542 Eigenvalues --- 0.08596 0.10210 0.10455 0.10687 0.10808 Eigenvalues --- 0.10918 0.13703 0.14629 0.14889 0.15692 Eigenvalues --- 0.17949 0.20451 0.26036 0.26398 0.26848 Eigenvalues --- 0.26901 0.27280 0.27933 0.28017 0.28074 Eigenvalues --- 0.32221 0.37066 0.37407 0.39385 0.45864 Eigenvalues --- 0.50308 0.57882 0.61436 0.72656 0.75603 Eigenvalues --- 0.77258 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 -0.77622 0.20628 -0.20095 0.18957 0.17046 D21 D10 D3 R2 D32 1 -0.16849 0.16385 -0.16137 -0.13536 0.13271 RFO step: Lambda0=1.594286016D-09 Lambda=-1.01190485D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01514489 RMS(Int)= 0.00004693 Iteration 2 RMS(Cart)= 0.00008319 RMS(Int)= 0.00000968 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62145 -0.00002 0.00000 -0.00001 0.00000 2.62145 R2 2.66447 0.00002 0.00000 0.00016 0.00017 2.66464 R3 2.06063 0.00000 0.00000 -0.00002 -0.00002 2.06061 R4 2.79551 -0.00003 0.00000 0.00009 0.00008 2.79559 R5 2.06062 0.00000 0.00000 0.00004 0.00004 2.06066 R6 2.80998 0.00000 0.00000 -0.00005 -0.00006 2.80992 R7 2.53491 0.00003 0.00000 -0.00002 -0.00002 2.53489 R8 2.81153 -0.00003 0.00000 -0.00025 -0.00025 2.81128 R9 2.53205 0.00003 0.00000 0.00020 0.00020 2.53225 R10 2.63231 -0.00002 0.00000 -0.00022 -0.00022 2.63209 R11 2.06297 0.00000 0.00000 0.00008 0.00008 2.06305 R12 3.62198 -0.00002 0.00000 0.00198 0.00198 3.62396 R13 2.04922 0.00000 0.00000 0.00007 0.00007 2.04929 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04016 R15 2.04103 0.00000 0.00000 -0.00007 -0.00007 2.04096 R16 2.04205 0.00000 0.00000 0.00002 0.00002 2.04208 R17 2.04380 0.00000 0.00000 0.00005 0.00005 2.04386 R18 2.78078 -0.00003 0.00000 -0.00012 -0.00012 2.78066 R19 2.69516 -0.00001 0.00000 0.00013 0.00013 2.69529 A1 2.08972 -0.00001 0.00000 -0.00042 -0.00043 2.08929 A2 2.10287 0.00000 0.00000 0.00027 0.00027 2.10314 A3 2.08342 0.00000 0.00000 0.00014 0.00014 2.08356 A4 2.08969 0.00000 0.00000 -0.00161 -0.00163 2.08805 A5 2.10166 0.00000 0.00000 0.00039 0.00040 2.10206 A6 2.02880 0.00000 0.00000 0.00019 0.00021 2.02901 A7 2.01149 0.00000 0.00000 -0.00002 -0.00007 2.01142 A8 2.11934 -0.00003 0.00000 -0.00063 -0.00061 2.11872 A9 2.15228 0.00003 0.00000 0.00062 0.00065 2.15293 A10 2.00991 0.00000 0.00000 0.00021 0.00016 2.01007 A11 2.16646 0.00003 0.00000 0.00000 0.00002 2.16648 A12 2.10669 -0.00003 0.00000 -0.00014 -0.00012 2.10657 A13 2.08454 0.00001 0.00000 0.00196 0.00194 2.08648 A14 2.04620 0.00000 0.00000 -0.00044 -0.00043 2.04577 A15 1.63588 0.00000 0.00000 -0.00343 -0.00343 1.63245 A16 2.11202 0.00000 0.00000 -0.00067 -0.00066 2.11136 A17 1.67401 0.00000 0.00000 -0.00067 -0.00067 1.67334 A18 1.66711 -0.00001 0.00000 0.00125 0.00125 1.66836 A19 2.05847 -0.00001 0.00000 0.00019 0.00018 2.05865 A20 2.10190 0.00000 0.00000 -0.00013 -0.00013 2.10177 A21 2.11133 0.00000 0.00000 -0.00009 -0.00008 2.11125 A22 2.15881 0.00000 0.00000 0.00005 0.00005 2.15885 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97239 0.00000 0.00000 -0.00004 -0.00004 1.97235 A25 2.15566 0.00000 0.00000 -0.00005 -0.00005 2.15562 A26 2.15399 0.00000 0.00000 0.00005 0.00005 2.15403 A27 1.97353 0.00000 0.00000 0.00000 0.00000 1.97353 A28 2.09704 0.00005 0.00000 -0.00083 -0.00083 2.09621 A29 2.28207 0.00000 0.00000 -0.00083 -0.00083 2.28124 D1 -0.48861 -0.00001 0.00000 -0.00296 -0.00295 -0.49156 D2 3.04082 0.00000 0.00000 0.00002 0.00002 3.04085 D3 2.78222 -0.00001 0.00000 -0.00280 -0.00280 2.77942 D4 0.02847 0.00000 0.00000 0.00017 0.00017 0.02864 D5 -0.01937 -0.00001 0.00000 -0.00284 -0.00284 -0.02221 D6 -3.00022 0.00000 0.00000 -0.00263 -0.00264 -3.00285 D7 2.99443 -0.00001 0.00000 -0.00298 -0.00298 2.99145 D8 0.01359 -0.00001 0.00000 -0.00277 -0.00277 0.01081 D9 0.46144 0.00004 0.00000 0.01453 0.01453 0.47597 D10 -2.66742 0.00005 0.00000 0.01743 0.01743 -2.64999 D11 -3.05230 0.00003 0.00000 0.01174 0.01174 -3.04055 D12 0.10203 0.00004 0.00000 0.01464 0.01464 0.11666 D13 0.03241 -0.00004 0.00000 -0.01906 -0.01906 0.01335 D14 -3.09163 -0.00006 0.00000 -0.02401 -0.02401 -3.11564 D15 -3.12218 -0.00005 0.00000 -0.02202 -0.02202 3.13898 D16 0.03696 -0.00006 0.00000 -0.02698 -0.02698 0.00998 D17 3.13504 -0.00001 0.00000 -0.00287 -0.00287 3.13216 D18 -0.01727 0.00000 0.00000 -0.00248 -0.00248 -0.01975 D19 0.00722 0.00000 0.00000 0.00027 0.00027 0.00749 D20 3.13811 0.00000 0.00000 0.00066 0.00066 3.13877 D21 -0.52619 0.00002 0.00000 0.01392 0.01392 -0.51227 D22 2.91379 0.00002 0.00000 0.01099 0.01099 2.92477 D23 1.20057 0.00003 0.00000 0.01145 0.01144 1.21201 D24 2.59850 0.00003 0.00000 0.01869 0.01869 2.61719 D25 -0.24470 0.00003 0.00000 0.01576 0.01576 -0.22894 D26 -1.95792 0.00004 0.00000 0.01622 0.01621 -1.94171 D27 -3.13437 0.00000 0.00000 0.00111 0.00111 -3.13327 D28 0.00521 0.00000 0.00000 0.00105 0.00105 0.00626 D29 0.02570 -0.00001 0.00000 -0.00411 -0.00411 0.02159 D30 -3.11791 -0.00001 0.00000 -0.00417 -0.00417 -3.12207 D31 0.53419 0.00000 0.00000 -0.00234 -0.00235 0.53184 D32 -2.76906 0.00000 0.00000 -0.00256 -0.00256 -2.77162 D33 -2.91730 0.00001 0.00000 0.00076 0.00076 -2.91655 D34 0.06263 0.00000 0.00000 0.00055 0.00055 0.06318 D35 -1.17053 0.00000 0.00000 0.00168 0.00168 -1.16885 D36 1.80940 0.00000 0.00000 0.00147 0.00147 1.81087 D37 -0.98052 0.00001 0.00000 0.00307 0.00307 -0.97745 D38 1.11604 0.00001 0.00000 0.00442 0.00441 1.12045 D39 -3.03733 0.00001 0.00000 0.00385 0.00385 -3.03348 D40 1.85004 0.00001 0.00000 -0.00500 -0.00500 1.84503 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.044019 0.001800 NO RMS Displacement 0.015146 0.001200 NO Predicted change in Energy=-5.081644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118867 -1.316077 1.570296 2 6 0 -0.267378 0.058556 1.457654 3 6 0 0.723074 0.840536 0.685629 4 6 0 1.414042 0.094232 -0.399083 5 6 0 0.993616 -1.323859 -0.558504 6 6 0 0.538012 -2.033923 0.549757 7 1 0 1.697155 2.728164 0.441279 8 1 0 -0.608274 -1.861287 2.377923 9 1 0 -0.853649 0.612837 2.191242 10 6 0 0.976959 2.125717 0.974122 11 6 0 2.361828 0.619503 -1.187379 12 1 0 1.317180 -1.841811 -1.463424 13 1 0 0.548872 -3.118248 0.560736 14 1 0 2.852347 0.069840 -1.977949 15 8 0 -0.744571 -0.857980 -1.221299 16 16 0 -1.627704 0.012347 -0.428957 17 8 0 -1.987537 1.381088 -0.606043 18 1 0 0.472709 2.667644 1.760577 19 1 0 2.713111 1.638563 -1.098514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387213 0.000000 3 C 2.478403 1.479362 0.000000 4 C 2.866572 2.505178 1.486945 0.000000 5 C 2.401973 2.750649 2.511109 1.487667 0.000000 6 C 1.410068 2.418966 2.883613 2.489331 1.392843 7 H 4.574768 3.466874 2.138148 2.779201 4.232425 8 H 1.090428 2.156131 3.454880 3.952920 3.387844 9 H 2.155502 1.090455 2.191979 3.481545 3.837224 10 C 3.660902 2.460758 1.341408 2.490715 3.774757 11 C 4.183908 3.771416 2.498505 1.340007 2.458483 12 H 3.397365 3.828174 3.488033 2.211440 1.091718 13 H 2.170924 3.400414 3.964583 3.462629 2.161095 14 H 4.831038 4.640709 3.496058 2.135915 2.722517 15 O 2.897303 2.871331 2.945389 2.498471 1.917716 16 S 2.835192 2.326355 2.730267 3.042995 2.945089 17 O 3.937395 2.994476 3.050906 3.642742 4.025701 18 H 4.031898 2.728889 2.134600 3.488938 4.645598 19 H 4.885954 4.232462 2.789312 2.135824 3.467595 6 7 8 9 10 6 C 0.000000 7 H 4.902331 0.000000 8 H 2.164709 5.488957 0.000000 9 H 3.411236 3.747476 2.493261 0.000000 10 C 4.204208 1.079604 4.514401 2.668578 0.000000 11 C 3.658499 2.746045 5.261863 4.664162 2.976344 12 H 2.167236 4.965576 4.296941 4.908603 4.668903 13 H 1.084436 5.959309 2.494215 4.306578 5.277624 14 H 4.021351 3.775423 5.888868 5.604588 4.056899 15 O 2.482842 4.646140 3.738931 3.717612 4.084848 16 S 3.136149 4.380372 3.525382 2.797355 3.635827 17 O 4.401883 4.060597 4.617296 3.114597 3.440876 18 H 4.855418 1.800965 4.696899 2.483330 1.080030 19 H 4.575479 2.142512 5.946946 4.959474 2.747246 11 12 13 14 15 11 C 0.000000 12 H 2.688039 0.000000 13 H 4.507050 2.513327 0.000000 14 H 1.080620 2.505171 4.681327 0.000000 15 O 3.440032 2.297252 3.155544 3.790934 0.000000 16 S 4.106118 3.630478 3.939239 4.740626 1.471462 17 O 4.453643 4.695033 5.295165 5.198651 2.633805 18 H 4.056364 5.607361 5.909482 5.136909 4.775289 19 H 1.081564 3.767597 5.483092 1.803797 4.266541 16 17 18 19 16 S 0.000000 17 O 1.426286 0.000000 18 H 4.031923 3.648140 0.000000 19 H 4.683542 4.733383 3.775289 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 -0.215827 -1.282879 1.585695 2 6 0 -0.269995 0.097263 1.456729 3 6 0 0.775434 0.801200 0.682091 4 6 0 1.419926 -0.002824 -0.389908 5 6 0 0.904992 -1.390863 -0.535997 6 6 0 0.396245 -2.055453 0.577335 7 1 0 1.876806 2.615397 0.422582 8 1 0 -0.745480 -1.784202 2.396360 9 1 0 -0.821191 0.698537 2.180431 10 6 0 1.114490 2.069447 0.957707 11 6 0 2.405434 0.447720 -1.178198 12 1 0 1.197482 -1.940053 -1.433042 13 1 0 0.333353 -3.137815 0.600542 14 1 0 2.861721 -0.143109 -1.959520 15 8 0 -0.793938 -0.815809 -1.214661 16 16 0 -1.620151 0.121591 -0.437582 17 8 0 -1.885204 1.509450 -0.632221 18 1 0 0.644000 2.653443 1.734915 19 1 0 2.824657 1.441551 -1.098610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955665 1.1015167 0.9363415 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 349.5520756156 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000632 -0.002042 0.007765 Ang= -0.92 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) = 0.953544414040E-02 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 0.000010578 -0.000038669 -0.000020405 2 6 -0.000027388 0.000002656 0.000032778 3 6 0.000006653 0.000054131 0.000001540 4 6 0.000029318 0.000025094 -0.000035403 5 6 0.000006873 -0.000025750 -0.000007335 6 6 -0.000009427 0.000010923 0.000048833 7 1 -0.000000826 -0.000006410 -0.000000220 8 1 0.000000209 -0.000000642 -0.000006732 9 1 0.000001902 0.000000547 -0.000004290 10 6 0.000015933 -0.000027403 -0.000025421 11 6 -0.000017253 0.000014798 0.000030271 12 1 0.000003417 -0.000003705 0.000001364 13 1 -0.000004179 0.000003311 -0.000001791 14 1 -0.000000361 -0.000001653 0.000001203 15 8 -0.000016484 -0.000012272 -0.000047717 16 16 0.000007118 0.000002384 0.000026523 17 8 0.000002022 0.000006294 0.000004206 18 1 -0.000002479 -0.000000613 0.000000519 19 1 -0.000005626 -0.000003023 0.000002078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054131 RMS 0.000018619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091170 RMS 0.000015823 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05940 0.00216 0.01047 0.01222 0.01285 Eigenvalues --- 0.01684 0.01835 0.01927 0.01992 0.02105 Eigenvalues --- 0.02506 0.02889 0.04040 0.04413 0.04551 Eigenvalues --- 0.05225 0.06710 0.07860 0.08368 0.08542 Eigenvalues --- 0.08595 0.10208 0.10454 0.10687 0.10809 Eigenvalues --- 0.10917 0.13704 0.14637 0.14888 0.15694 Eigenvalues --- 0.17952 0.20503 0.26036 0.26400 0.26848 Eigenvalues --- 0.26900 0.27279 0.27933 0.28018 0.28074 Eigenvalues --- 0.32308 0.37081 0.37402 0.39379 0.45860 Eigenvalues --- 0.50310 0.57885 0.61473 0.72638 0.75603 Eigenvalues --- 0.77260 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 -0.77748 0.20445 -0.19892 0.18561 0.17600 D21 D10 D3 R2 R10 1 -0.16478 0.15939 -0.15781 -0.13740 0.12856 RFO step: Lambda0=4.994877775D-11 Lambda=-8.79669193D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034692 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62145 0.00003 0.00000 0.00006 0.00006 2.62152 R2 2.66464 -0.00002 0.00000 -0.00011 -0.00011 2.66454 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.79559 0.00004 0.00000 0.00009 0.00009 2.79568 R5 2.06066 0.00000 0.00000 -0.00003 -0.00003 2.06064 R6 2.80992 0.00000 0.00000 0.00006 0.00006 2.80997 R7 2.53489 -0.00004 0.00000 -0.00006 -0.00006 2.53484 R8 2.81128 0.00003 0.00000 0.00005 0.00005 2.81133 R9 2.53225 -0.00003 0.00000 -0.00005 -0.00005 2.53220 R10 2.63209 0.00002 0.00000 0.00005 0.00005 2.63214 R11 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R12 3.62396 0.00001 0.00000 0.00020 0.00020 3.62416 R13 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R14 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R15 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 R16 2.04208 0.00000 0.00000 0.00001 0.00001 2.04208 R17 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R18 2.78066 0.00002 0.00000 0.00010 0.00010 2.78076 R19 2.69529 0.00001 0.00000 0.00004 0.00004 2.69533 A1 2.08929 0.00001 0.00000 0.00001 0.00001 2.08930 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08356 -0.00001 0.00000 -0.00001 -0.00001 2.08355 A4 2.08805 -0.00001 0.00000 -0.00009 -0.00009 2.08797 A5 2.10206 0.00001 0.00000 0.00007 0.00007 2.10213 A6 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02899 A7 2.01142 0.00000 0.00000 0.00001 0.00001 2.01143 A8 2.11872 0.00003 0.00000 0.00015 0.00015 2.11887 A9 2.15293 -0.00004 0.00000 -0.00016 -0.00016 2.15277 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.16648 -0.00004 0.00000 -0.00017 -0.00017 2.16631 A12 2.10657 0.00004 0.00000 0.00018 0.00018 2.10675 A13 2.08648 -0.00001 0.00000 -0.00004 -0.00004 2.08644 A14 2.04577 0.00000 0.00000 0.00003 0.00003 2.04580 A15 1.63245 -0.00001 0.00000 -0.00003 -0.00003 1.63242 A16 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A17 1.67334 0.00000 0.00000 0.00010 0.00010 1.67345 A18 1.66836 0.00001 0.00000 -0.00006 -0.00006 1.66831 A19 2.05865 0.00001 0.00000 0.00006 0.00006 2.05871 A20 2.10177 -0.00001 0.00000 -0.00002 -0.00002 2.10175 A21 2.11125 0.00000 0.00000 -0.00009 -0.00009 2.11116 A22 2.15885 -0.00001 0.00000 -0.00003 -0.00003 2.15883 A23 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A24 1.97235 0.00000 0.00000 0.00003 0.00003 1.97238 A25 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15403 -0.00001 0.00000 -0.00003 -0.00003 2.15400 A27 1.97353 0.00000 0.00000 0.00003 0.00003 1.97357 A28 2.09621 -0.00009 0.00000 -0.00045 -0.00045 2.09576 A29 2.28124 0.00001 0.00000 -0.00013 -0.00013 2.28111 D1 -0.49156 0.00000 0.00000 -0.00003 -0.00003 -0.49159 D2 3.04085 0.00000 0.00000 0.00007 0.00007 3.04092 D3 2.77942 0.00001 0.00000 0.00004 0.00004 2.77946 D4 0.02864 0.00000 0.00000 0.00014 0.00014 0.02878 D5 -0.02221 0.00000 0.00000 -0.00015 -0.00015 -0.02236 D6 -3.00285 0.00000 0.00000 0.00011 0.00011 -3.00274 D7 2.99145 0.00000 0.00000 -0.00022 -0.00022 2.99123 D8 0.01081 0.00000 0.00000 0.00004 0.00004 0.01085 D9 0.47597 0.00000 0.00000 0.00030 0.00030 0.47627 D10 -2.64999 0.00000 0.00000 0.00038 0.00038 -2.64961 D11 -3.04055 0.00000 0.00000 0.00022 0.00022 -3.04033 D12 0.11666 0.00000 0.00000 0.00031 0.00031 0.11697 D13 0.01335 0.00000 0.00000 -0.00037 -0.00037 0.01298 D14 -3.11564 0.00000 0.00000 -0.00036 -0.00036 -3.11601 D15 3.13898 0.00000 0.00000 -0.00046 -0.00046 3.13852 D16 0.00998 0.00000 0.00000 -0.00045 -0.00045 0.00953 D17 3.13216 0.00000 0.00000 -0.00009 -0.00009 3.13207 D18 -0.01975 0.00000 0.00000 -0.00011 -0.00011 -0.01985 D19 0.00749 0.00000 0.00000 0.00000 0.00000 0.00749 D20 3.13877 0.00000 0.00000 -0.00002 -0.00002 3.13875 D21 -0.51227 0.00000 0.00000 0.00022 0.00022 -0.51205 D22 2.92477 0.00000 0.00000 0.00024 0.00024 2.92501 D23 1.21201 0.00000 0.00000 0.00032 0.00032 1.21233 D24 2.61719 0.00000 0.00000 0.00021 0.00021 2.61741 D25 -0.22894 0.00000 0.00000 0.00023 0.00023 -0.22871 D26 -1.94171 0.00000 0.00000 0.00031 0.00031 -1.94140 D27 -3.13327 0.00000 0.00000 -0.00009 -0.00009 -3.13336 D28 0.00626 0.00000 0.00000 -0.00012 -0.00012 0.00614 D29 0.02159 0.00000 0.00000 -0.00008 -0.00008 0.02150 D30 -3.12207 0.00000 0.00000 -0.00011 -0.00011 -3.12218 D31 0.53184 0.00000 0.00000 0.00007 0.00007 0.53191 D32 -2.77162 -0.00001 0.00000 -0.00018 -0.00018 -2.77180 D33 -2.91655 0.00000 0.00000 0.00006 0.00006 -2.91649 D34 0.06318 0.00000 0.00000 -0.00020 -0.00020 0.06298 D35 -1.16885 0.00001 0.00000 0.00005 0.00005 -1.16880 D36 1.81087 0.00001 0.00000 -0.00020 -0.00020 1.81067 D37 -0.97745 0.00000 0.00000 0.00004 0.00004 -0.97741 D38 1.12045 -0.00001 0.00000 0.00000 0.00000 1.12045 D39 -3.03348 0.00000 0.00000 0.00002 0.00002 -3.03346 D40 1.84503 -0.00001 0.00000 -0.00017 -0.00017 1.84487 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-4.395849D-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) 1.4101 -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) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4869 -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(5,15) 1.9177 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0796 -DE/DX = 0.0 ! ! R15 R(10,18) 1.08 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0816 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7075 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.501 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6367 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4393 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2537 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2461 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3938 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3537 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1684 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1302 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6975 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5463 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.214 -DE/DX = 0.0 ! ! A15 A(4,5,15) 93.5325 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.972 -DE/DX = 0.0 ! ! A17 A(6,5,15) 95.8755 -DE/DX = 0.0 ! ! A18 A(12,5,15) 95.5901 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9518 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4225 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9656 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.6933 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.2971 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0074 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5077 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.417 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0752 -DE/DX = 0.0 ! ! A28 A(5,15,16) 120.104 -DE/DX = -0.0001 ! ! A29 A(15,16,17) 130.7052 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.1642 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.2278 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 159.2491 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 1.6411 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.2727 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -172.0508 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 171.3977 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.6195 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 27.2713 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -151.8335 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -174.2108 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.6843 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7651 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.5131 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8503 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.5721 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 179.4598 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -1.1313 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 0.4291 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 179.838 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -29.351 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 167.5772 -DE/DX = 0.0 ! ! D23 D(3,4,5,15) 69.4431 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 149.9542 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -13.1176 -DE/DX = 0.0 ! ! D26 D(11,4,5,15) -111.2517 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5229 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 0.3588 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.2368 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -178.8815 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 30.4722 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -158.8022 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.1058 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.6199 -DE/DX = 0.0 ! ! D35 D(15,5,6,1) -66.9704 -DE/DX = 0.0 ! ! D36 D(15,5,6,13) 103.7552 -DE/DX = 0.0 ! ! D37 D(4,5,15,16) -56.0036 -DE/DX = 0.0 ! ! D38 D(6,5,15,16) 64.197 -DE/DX = 0.0 ! ! D39 D(12,5,15,16) -173.8056 -DE/DX = 0.0 ! ! D40 D(5,15,16,17) 105.7125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118867 -1.316077 1.570296 2 6 0 -0.267378 0.058556 1.457654 3 6 0 0.723074 0.840536 0.685629 4 6 0 1.414042 0.094232 -0.399083 5 6 0 0.993616 -1.323859 -0.558504 6 6 0 0.538012 -2.033923 0.549757 7 1 0 1.697155 2.728164 0.441279 8 1 0 -0.608274 -1.861287 2.377923 9 1 0 -0.853649 0.612837 2.191242 10 6 0 0.976959 2.125717 0.974122 11 6 0 2.361828 0.619503 -1.187379 12 1 0 1.317180 -1.841811 -1.463424 13 1 0 0.548872 -3.118248 0.560736 14 1 0 2.852347 0.069840 -1.977949 15 8 0 -0.744571 -0.857980 -1.221299 16 16 0 -1.627704 0.012347 -0.428957 17 8 0 -1.987537 1.381088 -0.606043 18 1 0 0.472709 2.667644 1.760577 19 1 0 2.713111 1.638563 -1.098514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387213 0.000000 3 C 2.478403 1.479362 0.000000 4 C 2.866572 2.505178 1.486945 0.000000 5 C 2.401973 2.750649 2.511109 1.487667 0.000000 6 C 1.410068 2.418966 2.883613 2.489331 1.392843 7 H 4.574768 3.466874 2.138148 2.779201 4.232425 8 H 1.090428 2.156131 3.454880 3.952920 3.387844 9 H 2.155502 1.090455 2.191979 3.481545 3.837224 10 C 3.660902 2.460758 1.341408 2.490715 3.774757 11 C 4.183908 3.771416 2.498505 1.340007 2.458483 12 H 3.397365 3.828174 3.488033 2.211440 1.091718 13 H 2.170924 3.400414 3.964583 3.462629 2.161095 14 H 4.831038 4.640709 3.496058 2.135915 2.722517 15 O 2.897303 2.871331 2.945389 2.498471 1.917716 16 S 2.835192 2.326355 2.730267 3.042995 2.945089 17 O 3.937395 2.994476 3.050906 3.642742 4.025701 18 H 4.031898 2.728889 2.134600 3.488938 4.645598 19 H 4.885954 4.232462 2.789312 2.135824 3.467595 6 7 8 9 10 6 C 0.000000 7 H 4.902331 0.000000 8 H 2.164709 5.488957 0.000000 9 H 3.411236 3.747476 2.493261 0.000000 10 C 4.204208 1.079604 4.514401 2.668578 0.000000 11 C 3.658499 2.746045 5.261863 4.664162 2.976344 12 H 2.167236 4.965576 4.296941 4.908603 4.668903 13 H 1.084436 5.959309 2.494215 4.306578 5.277624 14 H 4.021351 3.775423 5.888868 5.604588 4.056899 15 O 2.482842 4.646140 3.738931 3.717612 4.084848 16 S 3.136149 4.380372 3.525382 2.797355 3.635827 17 O 4.401883 4.060597 4.617296 3.114597 3.440876 18 H 4.855418 1.800965 4.696899 2.483330 1.080030 19 H 4.575479 2.142512 5.946946 4.959474 2.747246 11 12 13 14 15 11 C 0.000000 12 H 2.688039 0.000000 13 H 4.507050 2.513327 0.000000 14 H 1.080620 2.505171 4.681327 0.000000 15 O 3.440032 2.297252 3.155544 3.790934 0.000000 16 S 4.106118 3.630478 3.939239 4.740626 1.471462 17 O 4.453643 4.695033 5.295165 5.198651 2.633805 18 H 4.056364 5.607361 5.909482 5.136909 4.775289 19 H 1.081564 3.767597 5.483092 1.803797 4.266541 16 17 18 19 16 S 0.000000 17 O 1.426286 0.000000 18 H 4.031923 3.648140 0.000000 19 H 4.683542 4.733383 3.775289 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 -0.215827 -1.282879 1.585695 2 6 0 -0.269995 0.097263 1.456729 3 6 0 0.775434 0.801200 0.682091 4 6 0 1.419926 -0.002824 -0.389908 5 6 0 0.904992 -1.390863 -0.535997 6 6 0 0.396245 -2.055453 0.577335 7 1 0 1.876806 2.615397 0.422582 8 1 0 -0.745480 -1.784202 2.396360 9 1 0 -0.821191 0.698537 2.180431 10 6 0 1.114490 2.069447 0.957707 11 6 0 2.405434 0.447720 -1.178198 12 1 0 1.197482 -1.940053 -1.433042 13 1 0 0.333353 -3.137815 0.600542 14 1 0 2.861721 -0.143109 -1.959520 15 8 0 -0.793938 -0.815809 -1.214661 16 16 0 -1.620151 0.121591 -0.437582 17 8 0 -1.885204 1.509450 -0.632221 18 1 0 0.644000 2.653443 1.734915 19 1 0 2.824657 1.441551 -1.098610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955665 1.1015167 0.9363415 ********************************************************************** 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 -1.10721 -1.07134 -1.01432 -0.99007 Alpha occ. eigenvalues -- -0.89902 -0.84807 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63356 -0.60731 -0.60120 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52505 -0.51868 -0.51035 -0.49097 Alpha occ. eigenvalues -- -0.47190 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40266 -0.36911 -0.35010 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02234 0.02841 0.04470 Alpha virt. eigenvalues -- 0.08419 0.10160 0.13395 0.13875 0.15209 Alpha virt. eigenvalues -- 0.16634 0.17308 0.18842 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21170 0.21470 0.21975 0.22279 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27507 0.28505 Alpha virt. eigenvalues -- 0.29045 0.29774 0.32661 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16843 -1.10721 -1.07134 -1.01432 -0.99007 1 1 C 1S 0.09741 -0.28294 -0.16314 0.39603 -0.11292 2 1PX 0.00425 -0.03989 -0.03123 0.01926 0.03172 3 1PY 0.03260 -0.04341 -0.03450 -0.00728 -0.12223 4 1PZ -0.03769 0.08729 0.03383 -0.06430 -0.04833 5 2 C 1S 0.13603 -0.25187 -0.18801 0.16744 -0.33901 6 1PX 0.00151 -0.06307 -0.05367 -0.03925 -0.04863 7 1PY -0.01137 0.07116 0.01118 -0.16980 -0.05835 8 1PZ -0.05511 0.04927 0.02280 0.03360 0.00315 9 3 C 1S 0.12199 -0.26223 -0.25384 -0.26372 -0.35635 10 1PX -0.03355 0.00490 -0.00986 -0.11102 0.06808 11 1PY -0.03010 0.07159 0.01773 -0.11343 -0.12596 12 1PZ -0.01253 0.01806 0.00649 0.07669 -0.13451 13 4 C 1S 0.09635 -0.29661 -0.24446 -0.34329 0.25802 14 1PX -0.03860 0.04825 -0.00084 -0.09976 0.08192 15 1PY -0.00444 0.03584 -0.00895 -0.13131 -0.13766 16 1PZ 0.01845 -0.03497 -0.02843 0.05447 -0.14813 17 5 C 1S 0.08527 -0.30683 -0.16331 0.07347 0.37934 18 1PX -0.02480 0.03355 -0.03785 -0.08464 0.03941 19 1PY 0.03185 -0.05137 -0.02834 -0.11774 0.01504 20 1PZ 0.02665 -0.07933 -0.05418 0.10505 0.00061 21 6 C 1S 0.07796 -0.28531 -0.14967 0.33854 0.18680 22 1PX -0.00909 0.00766 -0.01280 -0.05069 0.06060 23 1PY 0.04378 -0.11361 -0.05622 0.06447 0.01351 24 1PZ -0.00471 0.01955 -0.00356 0.05452 -0.11475 25 7 H 1S 0.01220 -0.03652 -0.05407 -0.13034 -0.11571 26 8 H 1S 0.02568 -0.08303 -0.04982 0.15433 -0.04953 27 9 H 1S 0.04509 -0.06916 -0.06753 0.04975 -0.16007 28 10 C 1S 0.04177 -0.10376 -0.14565 -0.28323 -0.36020 29 1PX -0.01338 0.01267 0.01482 -0.00360 0.05859 30 1PY -0.02797 0.06513 0.07025 0.08497 0.10823 31 1PZ -0.00762 0.01553 0.01748 0.04933 -0.00809 32 11 C 1S 0.02792 -0.12910 -0.14402 -0.36942 0.27120 33 1PX -0.01886 0.05780 0.04952 0.08636 -0.05888 34 1PY -0.00558 0.02883 0.01944 0.01337 -0.08020 35 1PZ 0.01250 -0.04587 -0.04695 -0.07870 0.02173 36 12 H 1S 0.02074 -0.09666 -0.05234 0.00662 0.17538 37 13 H 1S 0.01821 -0.08177 -0.04342 0.12601 0.07647 38 14 H 1S 0.00800 -0.04387 -0.04804 -0.13015 0.12840 39 15 O 1S 0.37413 -0.27309 0.59707 -0.10069 0.01975 40 1PX -0.09412 -0.01968 -0.13316 0.02328 0.05903 41 1PY 0.16050 -0.01296 0.12018 -0.03721 -0.02312 42 1PZ 0.11539 -0.08216 0.09259 0.00983 0.00277 43 16 S 1S 0.61127 0.09332 0.11890 -0.00068 -0.01373 44 1PX 0.10412 -0.14159 0.14559 -0.02204 -0.02978 45 1PY 0.13470 0.27101 -0.30265 0.02919 0.03414 46 1PZ -0.12870 -0.01749 -0.14963 0.05170 -0.03984 47 1D 0 -0.03980 -0.02146 0.01105 -0.00166 -0.00919 48 1D+1 -0.02008 0.00944 -0.03640 0.00885 -0.00191 49 1D-1 0.01503 -0.02118 0.04631 -0.00976 -0.00682 50 1D+2 -0.05938 -0.04307 0.01947 -0.00414 -0.00794 51 1D-2 -0.05852 -0.00231 -0.02858 0.00221 -0.00453 52 17 O 1S 0.47370 0.42972 -0.33866 0.05209 0.09460 53 1PX 0.07218 0.01606 -0.00640 -0.00251 -0.00485 54 1PY -0.25706 -0.15230 0.07577 -0.01188 -0.02035 55 1PZ 0.02070 0.02010 -0.03884 0.01026 -0.00905 56 18 H 1S 0.01453 -0.03215 -0.04941 -0.09148 -0.15502 57 19 H 1S 0.00936 -0.04271 -0.05450 -0.15693 0.07424 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84807 -0.77213 -0.74855 -0.71659 1 1 C 1S 0.29885 0.26216 -0.04298 -0.15155 0.21144 2 1PX -0.07652 0.01667 -0.08206 0.01035 -0.11086 3 1PY 0.13488 -0.25070 0.19086 0.00733 0.01516 4 1PZ 0.09301 -0.02092 0.09142 -0.08061 0.13662 5 2 C 1S 0.26474 -0.26033 0.27559 0.04592 -0.13655 6 1PX -0.06603 -0.04447 -0.12063 -0.06012 -0.12126 7 1PY -0.15830 -0.10309 0.05329 0.10339 -0.22561 8 1PZ 0.07084 0.06084 0.16307 -0.06806 0.08533 9 3 C 1S -0.14359 -0.12558 -0.21661 -0.03477 -0.20505 10 1PX -0.04396 0.13547 -0.14342 -0.08783 0.13438 11 1PY -0.15780 0.24457 0.14874 0.02405 0.07259 12 1PZ -0.02104 0.00191 0.22551 0.04807 -0.10419 13 4 C 1S 0.11452 -0.15042 -0.23551 -0.10149 0.18766 14 1PX 0.15805 0.17221 0.10660 0.04914 -0.04383 15 1PY 0.10565 0.14113 -0.17717 -0.00801 -0.17911 16 1PZ -0.11522 -0.08507 -0.21661 -0.03614 -0.06272 17 5 C 1S -0.33547 -0.18353 0.25067 0.03600 0.13537 18 1PX 0.05829 -0.05437 0.02309 0.03287 0.13154 19 1PY 0.12479 -0.14174 -0.12675 -0.11890 0.20578 20 1PZ -0.05987 0.06647 -0.16676 0.07622 -0.11322 21 6 C 1S -0.24215 0.32344 -0.10597 0.11435 -0.23693 22 1PX -0.09566 -0.09872 0.06960 0.05363 -0.02417 23 1PY 0.02686 -0.08066 -0.00919 -0.05513 0.13165 24 1PZ 0.19831 0.16181 -0.17871 -0.08845 0.07240 25 7 H 1S -0.12194 0.20299 0.08700 -0.01001 0.20654 26 8 H 1S 0.15838 0.17143 -0.00711 -0.11080 0.18936 27 9 H 1S 0.11425 -0.11195 0.24349 0.04742 -0.06639 28 10 C 1S -0.31327 0.32640 0.18659 -0.00417 0.24493 29 1PX 0.01838 0.05531 -0.03919 -0.02802 0.09287 30 1PY 0.03381 0.06707 0.13307 0.01888 0.20274 31 1PZ 0.00027 -0.01789 0.10704 0.02079 0.00343 32 11 C 1S 0.37684 0.25405 0.17500 0.10570 -0.22438 33 1PX -0.01630 0.06088 0.11027 0.06738 -0.15780 34 1PY -0.00805 0.06978 -0.04450 0.01529 -0.12669 35 1PZ 0.01201 -0.02091 -0.14250 -0.05517 0.09116 36 12 H 1S -0.14881 -0.07827 0.24036 0.01717 0.07499 37 13 H 1S -0.11858 0.19703 -0.04716 0.08131 -0.18727 38 14 H 1S 0.16669 0.11904 0.18432 0.08558 -0.14791 39 15 O 1S -0.05037 0.05056 0.13606 -0.46264 -0.15583 40 1PX -0.06772 -0.08125 0.09736 -0.18381 -0.01984 41 1PY 0.04199 -0.00069 -0.08555 0.16072 0.08152 42 1PZ -0.00740 -0.02126 -0.03072 0.16081 0.04596 43 16 S 1S 0.04863 -0.00904 -0.07802 0.48624 0.16508 44 1PX 0.00665 -0.04604 -0.00324 0.00177 -0.02100 45 1PY -0.02470 -0.02012 0.01873 -0.05943 -0.01557 46 1PZ 0.02889 -0.06758 0.04455 0.06960 -0.00786 47 1D 0 0.00808 -0.00214 0.00032 0.00771 0.00094 48 1D+1 0.00057 -0.00780 0.00486 0.00258 -0.00357 49 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 50 1D+2 0.00293 -0.01169 -0.00243 0.00997 0.00393 51 1D-2 0.00063 -0.00759 0.00102 0.00609 -0.00177 52 17 O 1S -0.05659 0.04151 0.08331 -0.46897 -0.14907 53 1PX -0.00088 -0.01634 -0.00751 0.04862 0.00611 54 1PY -0.00396 -0.00396 0.03592 -0.22334 -0.09508 55 1PZ 0.00642 -0.01889 0.01487 0.05226 0.00178 56 18 H 1S -0.13799 0.15021 0.18447 0.01925 0.16158 57 19 H 1S 0.16069 0.17274 0.08381 0.07084 -0.19845 11 12 13 14 15 O O O O O Eigenvalues -- -0.63356 -0.60731 -0.60120 -0.58670 -0.54655 1 1 C 1S -0.02568 0.00278 -0.16627 -0.06208 -0.01399 2 1PX 0.13826 -0.17892 0.06991 -0.10963 -0.13502 3 1PY 0.20490 0.20091 0.15812 -0.16872 -0.05283 4 1PZ -0.27304 0.11695 -0.09383 -0.12454 0.11948 5 2 C 1S -0.02499 0.03153 0.19436 0.00676 -0.01798 6 1PX 0.08866 -0.18933 -0.13267 -0.20755 -0.09528 7 1PY -0.22087 -0.18546 0.05503 0.16327 0.04531 8 1PZ -0.17328 0.10042 0.16714 -0.14002 -0.00420 9 3 C 1S -0.10776 0.00398 -0.20180 -0.07765 0.01245 10 1PX -0.01850 0.20456 0.02411 -0.15942 -0.02566 11 1PY -0.13196 0.01938 -0.13040 -0.00028 0.02392 12 1PZ -0.03499 -0.23200 -0.02463 -0.13316 -0.08842 13 4 C 1S -0.10191 -0.05181 0.19238 0.06081 -0.01384 14 1PX -0.10621 -0.03514 0.17833 -0.09596 -0.11195 15 1PY -0.05231 0.28937 0.06675 0.07537 -0.03543 16 1PZ 0.09400 0.14276 -0.02762 -0.15036 0.02889 17 5 C 1S -0.01779 0.08549 -0.12921 -0.10519 0.04557 18 1PX -0.14275 -0.14202 0.02168 -0.21252 0.05816 19 1PY 0.10333 -0.26811 -0.00760 0.15040 0.01222 20 1PZ 0.22023 -0.05104 0.25302 -0.11503 0.01716 21 6 C 1S -0.05135 -0.05356 0.17598 0.04426 -0.02460 22 1PX 0.00508 0.04670 0.10300 -0.22704 0.02622 23 1PY 0.37516 -0.04604 -0.13168 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C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838879 Mulliken charges: 1 1 C -0.005676 2 C -0.345806 3 C 0.069570 4 C -0.021792 5 C 0.122710 6 C -0.339775 7 H 0.158947 8 H 0.136600 9 H 0.167752 10 C -0.358013 11 C -0.319916 12 H 0.143172 13 H 0.166718 14 H 0.156597 15 O -0.610774 16 S 1.169918 17 O -0.612365 18 H 0.161013 19 H 0.161121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130924 2 C -0.178054 3 C 0.069570 4 C -0.021792 5 C 0.265881 6 C -0.173057 10 C -0.038053 11 C -0.002198 15 O -0.610774 16 S 1.169918 17 O -0.612365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6165 Y= -1.0771 Z= 1.4832 Tot= 1.9340 N-N= 3.495520756156D+02 E-N=-6.274380124187D+02 KE=-3.453934846738D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168427 -0.927369 2 O -1.107214 -1.027317 3 O -1.071339 -0.931159 4 O -1.014320 -1.021944 5 O -0.990070 -1.003327 6 O -0.899019 -0.909162 7 O -0.848070 -0.862465 8 O -0.772127 -0.773499 9 O -0.748551 -0.638205 10 O -0.716585 -0.719285 11 O -0.633565 -0.629354 12 O -0.607306 -0.580537 13 O -0.601203 -0.604207 14 O -0.586700 -0.497811 15 O -0.546549 -0.405663 16 O -0.539333 -0.464907 17 O -0.525052 -0.511747 18 O -0.518678 -0.434674 19 O -0.510351 -0.528897 20 O -0.490971 -0.485125 21 O -0.471897 -0.380383 22 O -0.453998 -0.435101 23 O -0.443486 -0.394731 24 O -0.433312 -0.382222 25 O -0.426189 -0.355398 26 O -0.402659 -0.386133 27 O -0.369110 -0.361205 28 O -0.350102 -0.281311 29 O -0.307677 -0.336539 30 V -0.030757 -0.282020 31 V -0.015054 -0.177689 32 V 0.022339 -0.140881 33 V 0.028410 -0.244957 34 V 0.044699 -0.247389 35 V 0.084188 -0.212020 36 V 0.101603 -0.067986 37 V 0.133950 -0.221175 38 V 0.138749 -0.224534 39 V 0.152094 -0.239690 40 V 0.166342 -0.180811 41 V 0.173077 -0.214216 42 V 0.188424 -0.249060 43 V 0.195942 -0.212901 44 V 0.208033 -0.209972 45 V 0.209875 -0.234125 46 V 0.211701 -0.217210 47 V 0.214698 -0.225417 48 V 0.219748 -0.241864 49 V 0.222790 -0.243509 50 V 0.227014 -0.244652 51 V 0.228420 -0.232256 52 V 0.238944 -0.253144 53 V 0.275073 -0.067940 54 V 0.285054 -0.126672 55 V 0.290450 -0.107152 56 V 0.297737 -0.108770 57 V 0.326614 -0.045364 Total kinetic energy from orbitals=-3.453934846738D+01 1|1| IMPERIAL COLLEGE-CHWS-147|FTS|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.1188674763 ,-1.3160769384,1.5702961041|C,-0.2673776659,0.0585558598,1.4576544016| C,0.7230742743,0.8405364449,0.6856287957|C,1.4140422685,0.0942317538,- 0.3990825301|C,0.9936164816,-1.3238585762,-0.5585043046|C,0.5380121002 ,-2.0339227836,0.5497573822|H,1.697154546,2.7281637799,0.4412788656|H, -0.6082736847,-1.8612869742,2.3779230944|H,-0.8536486993,0.612837489,2 .1912419131|C,0.9769591234,2.1257167446,0.9741219333|C,2.3618276583,0. 6195030392,-1.1873786222|H,1.3171804654,-1.8418107469,-1.463424124|H,0 .5488720355,-3.1182483841,0.5607355992|H,2.8523467161,0.0698402224,-1. 9779491424|O,-0.7445707088,-0.8579797931,-1.2212994475|S,-1.6277043827 ,0.0123470874,-0.4289573652|O,-1.9875367639,1.3810881789,-0.6060434231 |H,0.4727092745,2.6676443872,1.7605766596|H,2.7131114379,1.6385632092, -1.0985137899||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=7. 312e-009|RMSF=1.862e-005|Dipole=0.2743555,-0.4128364,0.5772609|PG=C01 [X(C8H8O2S1)]||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 18:18:50 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Exo\TS\MIN(TS-PM6).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1188674763,-1.3160769384,1.5702961041 C,0,-0.2673776659,0.0585558598,1.4576544016 C,0,0.7230742743,0.8405364449,0.6856287957 C,0,1.4140422685,0.0942317538,-0.3990825301 C,0,0.9936164816,-1.3238585762,-0.5585043046 C,0,0.5380121002,-2.0339227836,0.5497573822 H,0,1.697154546,2.7281637799,0.4412788656 H,0,-0.6082736847,-1.8612869742,2.3779230944 H,0,-0.8536486993,0.612837489,2.1912419131 C,0,0.9769591234,2.1257167446,0.9741219333 C,0,2.3618276583,0.6195030392,-1.1873786222 H,0,1.3171804654,-1.8418107469,-1.463424124 H,0,0.5488720355,-3.1182483841,0.5607355992 H,0,2.8523467161,0.0698402224,-1.9779491424 O,0,-0.7445707088,-0.8579797931,-1.2212994475 S,0,-1.6277043827,0.0123470874,-0.4289573652 O,0,-1.9875367639,1.3810881789,-0.6060434231 H,0,0.4727092745,2.6676443872,1.7605766596 H,0,2.7131114379,1.6385632092,-1.0985137899 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) 1.4101 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) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4869 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(5,15) 1.9177 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.08 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7075 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.501 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3793 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6367 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4393 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2537 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2461 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3938 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3537 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.1684 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.1302 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6975 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5463 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.214 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 93.5325 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.972 calculate D2E/DX2 analytically ! ! A17 A(6,5,15) 95.8755 calculate D2E/DX2 analytically ! ! A18 A(12,5,15) 95.5901 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9518 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.4225 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.9656 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.6933 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.2971 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 113.0074 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.5077 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.417 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0752 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 120.104 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.7052 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.1642 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.2278 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 159.2491 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.6411 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2727 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -172.0508 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 171.3977 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.6195 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 27.2713 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -151.8335 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -174.2108 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.6843 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7651 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.5131 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.8503 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.5721 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 179.4598 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -1.1313 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 0.4291 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 179.838 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -29.351 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 167.5772 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,15) 69.4431 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 149.9542 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -13.1176 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,15) -111.2517 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5229 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 0.3588 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.2368 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -178.8815 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 30.4722 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -158.8022 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.1058 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.6199 calculate D2E/DX2 analytically ! ! D35 D(15,5,6,1) -66.9704 calculate D2E/DX2 analytically ! ! D36 D(15,5,6,13) 103.7552 calculate D2E/DX2 analytically ! ! D37 D(4,5,15,16) -56.0036 calculate D2E/DX2 analytically ! ! D38 D(6,5,15,16) 64.197 calculate D2E/DX2 analytically ! ! D39 D(12,5,15,16) -173.8056 calculate D2E/DX2 analytically ! ! D40 D(5,15,16,17) 105.7125 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118867 -1.316077 1.570296 2 6 0 -0.267378 0.058556 1.457654 3 6 0 0.723074 0.840536 0.685629 4 6 0 1.414042 0.094232 -0.399083 5 6 0 0.993616 -1.323859 -0.558504 6 6 0 0.538012 -2.033923 0.549757 7 1 0 1.697155 2.728164 0.441279 8 1 0 -0.608274 -1.861287 2.377923 9 1 0 -0.853649 0.612837 2.191242 10 6 0 0.976959 2.125717 0.974122 11 6 0 2.361828 0.619503 -1.187379 12 1 0 1.317180 -1.841811 -1.463424 13 1 0 0.548872 -3.118248 0.560736 14 1 0 2.852347 0.069840 -1.977949 15 8 0 -0.744571 -0.857980 -1.221299 16 16 0 -1.627704 0.012347 -0.428957 17 8 0 -1.987537 1.381088 -0.606043 18 1 0 0.472709 2.667644 1.760577 19 1 0 2.713111 1.638563 -1.098514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387213 0.000000 3 C 2.478403 1.479362 0.000000 4 C 2.866572 2.505178 1.486945 0.000000 5 C 2.401973 2.750649 2.511109 1.487667 0.000000 6 C 1.410068 2.418966 2.883613 2.489331 1.392843 7 H 4.574768 3.466874 2.138148 2.779201 4.232425 8 H 1.090428 2.156131 3.454880 3.952920 3.387844 9 H 2.155502 1.090455 2.191979 3.481545 3.837224 10 C 3.660902 2.460758 1.341408 2.490715 3.774757 11 C 4.183908 3.771416 2.498505 1.340007 2.458483 12 H 3.397365 3.828174 3.488033 2.211440 1.091718 13 H 2.170924 3.400414 3.964583 3.462629 2.161095 14 H 4.831038 4.640709 3.496058 2.135915 2.722517 15 O 2.897303 2.871331 2.945389 2.498471 1.917716 16 S 2.835192 2.326355 2.730267 3.042995 2.945089 17 O 3.937395 2.994476 3.050906 3.642742 4.025701 18 H 4.031898 2.728889 2.134600 3.488938 4.645598 19 H 4.885954 4.232462 2.789312 2.135824 3.467595 6 7 8 9 10 6 C 0.000000 7 H 4.902331 0.000000 8 H 2.164709 5.488957 0.000000 9 H 3.411236 3.747476 2.493261 0.000000 10 C 4.204208 1.079604 4.514401 2.668578 0.000000 11 C 3.658499 2.746045 5.261863 4.664162 2.976344 12 H 2.167236 4.965576 4.296941 4.908603 4.668903 13 H 1.084436 5.959309 2.494215 4.306578 5.277624 14 H 4.021351 3.775423 5.888868 5.604588 4.056899 15 O 2.482842 4.646140 3.738931 3.717612 4.084848 16 S 3.136149 4.380372 3.525382 2.797355 3.635827 17 O 4.401883 4.060597 4.617296 3.114597 3.440876 18 H 4.855418 1.800965 4.696899 2.483330 1.080030 19 H 4.575479 2.142512 5.946946 4.959474 2.747246 11 12 13 14 15 11 C 0.000000 12 H 2.688039 0.000000 13 H 4.507050 2.513327 0.000000 14 H 1.080620 2.505171 4.681327 0.000000 15 O 3.440032 2.297252 3.155544 3.790934 0.000000 16 S 4.106118 3.630478 3.939239 4.740626 1.471462 17 O 4.453643 4.695033 5.295165 5.198651 2.633805 18 H 4.056364 5.607361 5.909482 5.136909 4.775289 19 H 1.081564 3.767597 5.483092 1.803797 4.266541 16 17 18 19 16 S 0.000000 17 O 1.426286 0.000000 18 H 4.031923 3.648140 0.000000 19 H 4.683542 4.733383 3.775289 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 -0.215827 -1.282879 1.585695 2 6 0 -0.269995 0.097263 1.456729 3 6 0 0.775434 0.801200 0.682091 4 6 0 1.419926 -0.002824 -0.389908 5 6 0 0.904992 -1.390863 -0.535997 6 6 0 0.396245 -2.055453 0.577335 7 1 0 1.876806 2.615397 0.422582 8 1 0 -0.745480 -1.784202 2.396360 9 1 0 -0.821191 0.698537 2.180431 10 6 0 1.114490 2.069447 0.957707 11 6 0 2.405434 0.447720 -1.178198 12 1 0 1.197482 -1.940053 -1.433042 13 1 0 0.333353 -3.137815 0.600542 14 1 0 2.861721 -0.143109 -1.959520 15 8 0 -0.793938 -0.815809 -1.214661 16 16 0 -1.620151 0.121591 -0.437582 17 8 0 -1.885204 1.509450 -0.632221 18 1 0 0.644000 2.653443 1.734915 19 1 0 2.824657 1.441551 -1.098610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955665 1.1015167 0.9363415 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.407852995177 -2.424290493090 2.996529197408 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 -0.510216081088 0.183800202481 2.752818998498 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 1.465357016227 1.514048583265 1.288964752893 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 2.683271489072 -0.005336291056 -0.736819095103 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 1.710186975696 -2.628351084029 -1.012887929641 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 0.748794941167 -3.884243546412 1.091004365270 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 3.546650026572 4.942383324693 0.798564310701 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 -1.408752191160 -3.371653053814 4.528463173656 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 -1.551826199655 1.320043830267 4.120417319840 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 2.106080880025 3.910688284289 1.809803575885 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 4.545611532094 0.846068775235 -2.226472272923 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 2.262912532931 -3.666168541031 -2.708056307540 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 0.629946100439 -5.929610412982 1.134859527717 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 5.407869495157 -0.270436122292 -3.702955580769 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 -1.500325131051 -1.541656040550 -2.295377516516 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.061641535470 0.229773874926 -0.826910099266 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.562518626167 2.852447920986 -1.194725342080 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.216984557133 5.014281350358 3.278514069880 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 5.337827755751 2.724135998393 -2.076071610177 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 349.5520756156 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Exo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953544414392E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.99D-01 Max=3.32D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.80D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16843 -1.10721 -1.07134 -1.01432 -0.99007 Alpha occ. eigenvalues -- -0.89902 -0.84807 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63356 -0.60731 -0.60120 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52505 -0.51868 -0.51035 -0.49097 Alpha occ. eigenvalues -- -0.47190 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40266 -0.36911 -0.35010 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02234 0.02841 0.04470 Alpha virt. eigenvalues -- 0.08419 0.10160 0.13395 0.13875 0.15209 Alpha virt. eigenvalues -- 0.16634 0.17308 0.18842 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21170 0.21470 0.21975 0.22279 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27507 0.28505 Alpha virt. eigenvalues -- 0.29045 0.29774 0.32661 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16843 -1.10721 -1.07134 -1.01432 -0.99007 1 1 C 1S 0.09741 -0.28294 -0.16314 0.39603 -0.11292 2 1PX 0.00425 -0.03989 -0.03123 0.01926 0.03172 3 1PY 0.03260 -0.04341 -0.03450 -0.00728 -0.12223 4 1PZ -0.03769 0.08729 0.03383 -0.06430 -0.04833 5 2 C 1S 0.13603 -0.25187 -0.18801 0.16744 -0.33901 6 1PX 0.00151 -0.06307 -0.05367 -0.03925 -0.04863 7 1PY -0.01137 0.07116 0.01118 -0.16980 -0.05835 8 1PZ -0.05511 0.04927 0.02280 0.03360 0.00315 9 3 C 1S 0.12199 -0.26223 -0.25384 -0.26372 -0.35635 10 1PX -0.03355 0.00490 -0.00986 -0.11102 0.06808 11 1PY -0.03010 0.07159 0.01773 -0.11343 -0.12596 12 1PZ -0.01253 0.01806 0.00649 0.07669 -0.13451 13 4 C 1S 0.09635 -0.29661 -0.24446 -0.34329 0.25802 14 1PX -0.03860 0.04825 -0.00084 -0.09976 0.08192 15 1PY -0.00444 0.03584 -0.00895 -0.13131 -0.13766 16 1PZ 0.01845 -0.03497 -0.02843 0.05447 -0.14813 17 5 C 1S 0.08527 -0.30683 -0.16331 0.07347 0.37934 18 1PX -0.02480 0.03355 -0.03785 -0.08464 0.03941 19 1PY 0.03185 -0.05137 -0.02834 -0.11774 0.01504 20 1PZ 0.02665 -0.07933 -0.05418 0.10505 0.00061 21 6 C 1S 0.07796 -0.28531 -0.14967 0.33854 0.18680 22 1PX -0.00909 0.00766 -0.01280 -0.05069 0.06060 23 1PY 0.04378 -0.11361 -0.05622 0.06447 0.01351 24 1PZ -0.00471 0.01955 -0.00356 0.05452 -0.11475 25 7 H 1S 0.01220 -0.03652 -0.05407 -0.13034 -0.11571 26 8 H 1S 0.02568 -0.08303 -0.04982 0.15433 -0.04953 27 9 H 1S 0.04509 -0.06916 -0.06753 0.04975 -0.16007 28 10 C 1S 0.04177 -0.10376 -0.14565 -0.28323 -0.36020 29 1PX -0.01338 0.01267 0.01482 -0.00360 0.05859 30 1PY -0.02797 0.06513 0.07025 0.08497 0.10823 31 1PZ -0.00762 0.01553 0.01748 0.04933 -0.00809 32 11 C 1S 0.02792 -0.12910 -0.14402 -0.36942 0.27120 33 1PX -0.01886 0.05780 0.04952 0.08636 -0.05888 34 1PY -0.00558 0.02883 0.01944 0.01337 -0.08020 35 1PZ 0.01250 -0.04587 -0.04695 -0.07870 0.02173 36 12 H 1S 0.02074 -0.09666 -0.05234 0.00662 0.17538 37 13 H 1S 0.01821 -0.08177 -0.04342 0.12601 0.07647 38 14 H 1S 0.00800 -0.04387 -0.04804 -0.13015 0.12840 39 15 O 1S 0.37413 -0.27309 0.59707 -0.10069 0.01975 40 1PX -0.09412 -0.01968 -0.13316 0.02328 0.05903 41 1PY 0.16050 -0.01296 0.12018 -0.03721 -0.02312 42 1PZ 0.11539 -0.08216 0.09259 0.00983 0.00277 43 16 S 1S 0.61127 0.09332 0.11890 -0.00068 -0.01373 44 1PX 0.10412 -0.14159 0.14559 -0.02204 -0.02978 45 1PY 0.13470 0.27101 -0.30265 0.02919 0.03414 46 1PZ -0.12870 -0.01749 -0.14963 0.05170 -0.03984 47 1D 0 -0.03980 -0.02146 0.01105 -0.00166 -0.00919 48 1D+1 -0.02008 0.00944 -0.03640 0.00885 -0.00191 49 1D-1 0.01503 -0.02118 0.04631 -0.00976 -0.00682 50 1D+2 -0.05938 -0.04307 0.01947 -0.00414 -0.00794 51 1D-2 -0.05852 -0.00231 -0.02858 0.00221 -0.00453 52 17 O 1S 0.47370 0.42972 -0.33866 0.05209 0.09460 53 1PX 0.07218 0.01606 -0.00640 -0.00251 -0.00485 54 1PY -0.25706 -0.15230 0.07577 -0.01188 -0.02035 55 1PZ 0.02070 0.02010 -0.03884 0.01026 -0.00905 56 18 H 1S 0.01453 -0.03215 -0.04941 -0.09148 -0.15502 57 19 H 1S 0.00936 -0.04271 -0.05450 -0.15693 0.07424 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84807 -0.77213 -0.74855 -0.71659 1 1 C 1S 0.29885 0.26216 -0.04298 -0.15155 0.21144 2 1PX -0.07652 0.01667 -0.08206 0.01035 -0.11086 3 1PY 0.13488 -0.25070 0.19086 0.00733 0.01516 4 1PZ 0.09301 -0.02092 0.09142 -0.08061 0.13662 5 2 C 1S 0.26474 -0.26033 0.27559 0.04592 -0.13655 6 1PX -0.06603 -0.04447 -0.12063 -0.06012 -0.12126 7 1PY -0.15830 -0.10309 0.05329 0.10339 -0.22561 8 1PZ 0.07084 0.06084 0.16307 -0.06806 0.08533 9 3 C 1S -0.14359 -0.12558 -0.21661 -0.03477 -0.20505 10 1PX -0.04396 0.13547 -0.14342 -0.08783 0.13438 11 1PY -0.15780 0.24457 0.14874 0.02405 0.07259 12 1PZ -0.02104 0.00191 0.22551 0.04807 -0.10419 13 4 C 1S 0.11452 -0.15042 -0.23551 -0.10149 0.18766 14 1PX 0.15805 0.17221 0.10660 0.04914 -0.04383 15 1PY 0.10565 0.14113 -0.17717 -0.00801 -0.17911 16 1PZ -0.11522 -0.08507 -0.21661 -0.03614 -0.06272 17 5 C 1S -0.33547 -0.18353 0.25067 0.03600 0.13537 18 1PX 0.05829 -0.05437 0.02309 0.03287 0.13154 19 1PY 0.12479 -0.14174 -0.12675 -0.11890 0.20578 20 1PZ -0.05987 0.06647 -0.16676 0.07622 -0.11322 21 6 C 1S -0.24215 0.32344 -0.10597 0.11435 -0.23693 22 1PX -0.09566 -0.09872 0.06960 0.05363 -0.02417 23 1PY 0.02686 -0.08066 -0.00919 -0.05513 0.13165 24 1PZ 0.19831 0.16181 -0.17871 -0.08845 0.07240 25 7 H 1S -0.12194 0.20299 0.08700 -0.01001 0.20654 26 8 H 1S 0.15838 0.17143 -0.00711 -0.11080 0.18936 27 9 H 1S 0.11425 -0.11195 0.24349 0.04742 -0.06639 28 10 C 1S -0.31327 0.32640 0.18659 -0.00417 0.24493 29 1PX 0.01838 0.05531 -0.03919 -0.02802 0.09287 30 1PY 0.03381 0.06707 0.13307 0.01888 0.20274 31 1PZ 0.00027 -0.01789 0.10704 0.02079 0.00343 32 11 C 1S 0.37684 0.25405 0.17500 0.10570 -0.22438 33 1PX -0.01630 0.06088 0.11027 0.06738 -0.15780 34 1PY -0.00805 0.06978 -0.04450 0.01529 -0.12669 35 1PZ 0.01201 -0.02091 -0.14250 -0.05517 0.09116 36 12 H 1S -0.14881 -0.07827 0.24036 0.01717 0.07499 37 13 H 1S -0.11858 0.19703 -0.04716 0.08131 -0.18727 38 14 H 1S 0.16669 0.11904 0.18432 0.08558 -0.14791 39 15 O 1S -0.05037 0.05056 0.13606 -0.46264 -0.15583 40 1PX -0.06772 -0.08125 0.09736 -0.18381 -0.01984 41 1PY 0.04199 -0.00069 -0.08555 0.16072 0.08152 42 1PZ -0.00740 -0.02126 -0.03072 0.16081 0.04596 43 16 S 1S 0.04863 -0.00904 -0.07802 0.48624 0.16508 44 1PX 0.00665 -0.04604 -0.00324 0.00177 -0.02100 45 1PY -0.02470 -0.02012 0.01873 -0.05943 -0.01557 46 1PZ 0.02889 -0.06758 0.04455 0.06960 -0.00786 47 1D 0 0.00808 -0.00214 0.00032 0.00771 0.00094 48 1D+1 0.00057 -0.00780 0.00486 0.00258 -0.00357 49 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 50 1D+2 0.00293 -0.01169 -0.00243 0.00997 0.00393 51 1D-2 0.00063 -0.00759 0.00102 0.00609 -0.00177 52 17 O 1S -0.05659 0.04151 0.08331 -0.46897 -0.14907 53 1PX -0.00088 -0.01634 -0.00751 0.04862 0.00611 54 1PY -0.00396 -0.00396 0.03592 -0.22334 -0.09508 55 1PZ 0.00642 -0.01889 0.01487 0.05226 0.00178 56 18 H 1S -0.13799 0.15021 0.18447 0.01925 0.16158 57 19 H 1S 0.16069 0.17274 0.08381 0.07084 -0.19845 11 12 13 14 15 O O O O O Eigenvalues -- -0.63356 -0.60731 -0.60120 -0.58670 -0.54655 1 1 C 1S -0.02568 0.00278 -0.16627 -0.06208 -0.01399 2 1PX 0.13826 -0.17892 0.06991 -0.10963 -0.13502 3 1PY 0.20490 0.20091 0.15812 -0.16872 -0.05283 4 1PZ -0.27304 0.11695 -0.09383 -0.12454 0.11948 5 2 C 1S -0.02499 0.03153 0.19436 0.00676 -0.01798 6 1PX 0.08866 -0.18933 -0.13267 -0.20755 -0.09528 7 1PY -0.22087 -0.18546 0.05503 0.16327 0.04531 8 1PZ -0.17328 0.10042 0.16714 -0.14002 -0.00420 9 3 C 1S -0.10776 0.00398 -0.20180 -0.07765 0.01245 10 1PX -0.01850 0.20456 0.02411 -0.15942 -0.02566 11 1PY -0.13196 0.01938 -0.13040 -0.00028 0.02392 12 1PZ -0.03499 -0.23200 -0.02463 -0.13316 -0.08842 13 4 C 1S -0.10191 -0.05181 0.19238 0.06081 -0.01384 14 1PX -0.10621 -0.03514 0.17833 -0.09596 -0.11195 15 1PY -0.05231 0.28937 0.06675 0.07537 -0.03543 16 1PZ 0.09400 0.14276 -0.02762 -0.15036 0.02889 17 5 C 1S -0.01779 0.08549 -0.12921 -0.10519 0.04557 18 1PX -0.14275 -0.14202 0.02168 -0.21252 0.05816 19 1PY 0.10333 -0.26811 -0.00760 0.15040 0.01222 20 1PZ 0.22023 -0.05104 0.25302 -0.11503 0.01716 21 6 C 1S -0.05135 -0.05356 0.17598 0.04426 -0.02460 22 1PX 0.00508 0.04670 0.10300 -0.22704 0.02622 23 1PY 0.37516 -0.04604 -0.13168 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C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838879 Mulliken charges: 1 1 C -0.005675 2 C -0.345806 3 C 0.069570 4 C -0.021792 5 C 0.122710 6 C -0.339775 7 H 0.158947 8 H 0.136600 9 H 0.167752 10 C -0.358013 11 C -0.319916 12 H 0.143172 13 H 0.166718 14 H 0.156597 15 O -0.610774 16 S 1.169918 17 O -0.612365 18 H 0.161013 19 H 0.161121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130924 2 C -0.178054 3 C 0.069570 4 C -0.021792 5 C 0.265882 6 C -0.173057 10 C -0.038053 11 C -0.002198 15 O -0.610774 16 S 1.169918 17 O -0.612365 APT charges: 1 1 C 0.315970 2 C -0.604752 3 C 0.124513 4 C -0.021178 5 C 0.317456 6 C -0.749209 7 H 0.158414 8 H 0.156101 9 H 0.180099 10 C -0.441882 11 C -0.384294 12 H 0.142612 13 H 0.217123 14 H 0.211958 15 O -0.518591 16 S 1.197414 17 O -0.678077 18 H 0.213618 19 H 0.162709 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472071 2 C -0.424654 3 C 0.124513 4 C -0.021178 5 C 0.460068 6 C -0.532085 10 C -0.069851 11 C -0.009626 15 O -0.518591 16 S 1.197414 17 O -0.678077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6165 Y= -1.0771 Z= 1.4832 Tot= 1.9340 N-N= 3.495520756156D+02 E-N=-6.274380124171D+02 KE=-3.453934846514D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168427 -0.927369 2 O -1.107214 -1.027317 3 O -1.071339 -0.931158 4 O -1.014320 -1.021944 5 O -0.990070 -1.003327 6 O -0.899019 -0.909162 7 O -0.848070 -0.862465 8 O -0.772127 -0.773499 9 O -0.748551 -0.638205 10 O -0.716585 -0.719285 11 O -0.633565 -0.629354 12 O -0.607306 -0.580537 13 O -0.601203 -0.604207 14 O -0.586700 -0.497811 15 O -0.546549 -0.405663 16 O -0.539333 -0.464907 17 O -0.525052 -0.511747 18 O -0.518678 -0.434674 19 O -0.510351 -0.528897 20 O -0.490971 -0.485125 21 O -0.471897 -0.380383 22 O -0.453998 -0.435101 23 O -0.443486 -0.394731 24 O -0.433312 -0.382222 25 O -0.426189 -0.355398 26 O -0.402659 -0.386133 27 O -0.369110 -0.361205 28 O -0.350102 -0.281311 29 O -0.307677 -0.336539 30 V -0.030757 -0.282020 31 V -0.015054 -0.177689 32 V 0.022339 -0.140881 33 V 0.028410 -0.244957 34 V 0.044699 -0.247389 35 V 0.084188 -0.212020 36 V 0.101603 -0.067986 37 V 0.133950 -0.221175 38 V 0.138749 -0.224534 39 V 0.152094 -0.239690 40 V 0.166342 -0.180811 41 V 0.173077 -0.214216 42 V 0.188424 -0.249060 43 V 0.195942 -0.212901 44 V 0.208033 -0.209972 45 V 0.209875 -0.234125 46 V 0.211701 -0.217210 47 V 0.214698 -0.225416 48 V 0.219748 -0.241864 49 V 0.222790 -0.243509 50 V 0.227014 -0.244652 51 V 0.228420 -0.232256 52 V 0.238944 -0.253144 53 V 0.275073 -0.067940 54 V 0.285054 -0.126672 55 V 0.290450 -0.107152 56 V 0.297737 -0.108770 57 V 0.326614 -0.045364 Total kinetic energy from orbitals=-3.453934846514D+01 Exact polarizability: 93.876 -11.245 130.074 -19.086 6.209 92.196 Approx polarizability: 69.787 -17.970 123.273 -17.787 5.492 75.205 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 --- -482.6372 -2.1743 -1.0005 -0.0829 0.0321 0.4203 Low frequencies --- 1.6119 53.4990 97.5754 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9189748 14.0193021 46.6345373 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 -- -482.6372 53.4989 97.5754 Red. masses -- 9.3120 4.0868 6.4729 Frc consts -- 1.2780 0.0069 0.0363 IR Inten -- 36.7982 0.2398 1.9948 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 -0.05 0.01 -0.06 0.21 -0.10 0.28 0.45 -0.15 0.24 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 0.01 0.03 -0.32 0.17 -0.25 0.04 -0.07 -0.01 15 8 -0.36 0.13 -0.14 0.00 -0.09 0.02 0.10 0.09 -0.08 16 16 -0.07 0.02 -0.13 0.02 -0.01 -0.04 -0.03 -0.06 -0.05 17 8 -0.04 0.01 0.01 0.13 0.00 -0.14 -0.41 -0.12 0.07 18 1 0.01 -0.01 0.00 0.21 -0.11 0.28 0.38 -0.05 0.17 19 1 -0.11 0.06 -0.09 -0.35 0.19 -0.28 0.10 -0.06 -0.04 4 5 6 A A A Frequencies -- 146.6403 181.1575 222.1791 Red. masses -- 6.8154 10.3067 5.5524 Frc consts -- 0.0863 0.1993 0.1615 IR Inten -- 5.2057 0.3180 14.9380 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 0.16 -0.01 0.17 -0.23 0.02 -0.13 -0.11 0.12 -0.20 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 -0.25 -0.14 0.13 0.14 0.14 0.12 0.04 -0.03 -0.16 16 16 -0.14 -0.01 0.08 0.14 0.21 0.03 0.05 -0.10 -0.05 17 8 0.00 -0.03 -0.33 -0.39 0.03 -0.39 0.05 -0.11 -0.04 18 1 0.21 -0.07 0.21 -0.11 -0.05 -0.02 0.15 0.11 0.04 19 1 0.32 -0.06 0.32 -0.13 -0.02 -0.09 0.07 -0.06 0.13 7 8 9 A A A Frequencies -- 252.7823 296.5024 327.8345 Red. masses -- 4.6277 11.4269 3.0769 Frc consts -- 0.1742 0.5919 0.1948 IR Inten -- 13.9361 40.5476 16.4664 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 -0.01 -0.02 0.12 -0.01 -0.01 0.12 0.20 -0.27 -0.37 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 -0.04 -0.03 -0.08 0.21 0.50 -0.21 0.08 0.03 0.07 16 16 -0.01 0.05 -0.17 -0.27 -0.12 0.13 -0.09 0.00 -0.06 17 8 -0.02 0.07 0.10 0.20 -0.04 -0.21 0.02 0.03 0.01 18 1 0.07 -0.11 0.20 -0.10 -0.06 0.04 0.32 0.15 -0.26 19 1 0.11 -0.16 0.08 0.05 -0.16 -0.27 -0.21 0.25 0.31 10 11 12 A A A Frequencies -- 334.9248 401.4948 427.4698 Red. masses -- 7.2415 2.5834 3.0193 Frc consts -- 0.4786 0.2454 0.3251 IR Inten -- 71.8783 0.0329 2.6687 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 0.15 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 -0.17 0.21 0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 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 -0.09 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 -0.05 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 0.16 -0.08 0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 16 16 -0.20 0.01 -0.19 0.02 0.00 0.02 0.00 0.01 0.00 17 8 0.01 0.08 0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 18 1 -0.24 0.01 0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 19 1 0.21 -0.19 -0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 13 14 15 A A A Frequencies -- 455.3272 490.9672 550.1032 Red. masses -- 2.7447 3.6160 3.3706 Frc consts -- 0.3353 0.5136 0.6010 IR Inten -- 7.1802 3.2493 3.2598 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 0.26 -0.07 0.12 0.18 -0.39 -0.11 0.23 -0.20 0.29 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 0.06 -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 0.02 -0.01 0.05 -0.03 -0.03 0.01 0.06 0.02 0.08 16 16 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 18 1 0.04 0.21 -0.10 0.04 0.09 -0.24 -0.34 0.04 -0.24 19 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 0.15 -0.18 0.31 16 17 18 A A A Frequencies -- 596.8115 603.7405 720.9598 Red. masses -- 1.1848 1.4054 3.5491 Frc consts -- 0.2486 0.3018 1.0869 IR Inten -- 5.4429 5.3411 5.5774 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 0.01 -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 0.43 -0.19 0.42 -0.21 0.07 -0.18 0.03 0.02 0.03 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 -0.08 0.02 -0.01 -0.13 0.04 -0.13 0.32 -0.15 0.14 13 1 0.13 -0.02 0.04 0.03 0.05 0.02 -0.10 0.05 -0.05 14 1 0.23 -0.09 0.20 0.37 -0.21 0.38 0.30 -0.16 0.31 15 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.03 16 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.39 0.18 -0.36 0.12 -0.09 0.13 -0.30 0.17 -0.30 19 1 -0.20 0.12 -0.20 -0.48 0.21 -0.43 -0.06 0.00 0.00 19 20 21 A A A Frequencies -- 779.3358 823.6192 840.7746 Red. masses -- 1.4027 5.1092 2.8439 Frc consts -- 0.5020 2.0420 1.1845 IR Inten -- 112.2887 0.7738 1.6208 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 0.02 -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 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 8 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 9 1 0.37 -0.02 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 -0.12 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 13 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 14 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 15 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 16 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 18 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 19 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 22 23 24 A A A Frequencies -- 856.1608 916.7956 947.1574 Red. masses -- 2.6353 1.4189 1.5580 Frc consts -- 1.1381 0.7026 0.8235 IR Inten -- 6.6247 2.7836 7.8782 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 -0.05 0.04 0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 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 0.03 -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 -0.35 -0.39 0.17 15 8 -0.10 0.14 0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 16 16 0.05 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 17 8 0.04 -0.14 0.01 0.01 -0.04 0.01 0.00 0.01 0.00 18 1 -0.06 -0.15 0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 19 1 0.02 -0.01 -0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 25 26 27 A A A Frequencies -- 949.9254 980.5427 989.4027 Red. masses -- 1.5533 1.5750 1.5625 Frc consts -- 0.8258 0.8922 0.9012 IR Inten -- 4.5040 2.6598 47.8373 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 -0.05 0.56 0.32 0.08 -0.21 -0.04 0.03 -0.05 0.00 8 1 0.23 -0.15 0.10 0.53 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 0.63 -0.27 0.35 13 1 -0.06 -0.03 -0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 14 1 -0.10 -0.12 0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 15 8 0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 16 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 8 0.00 0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 18 1 -0.30 -0.45 0.08 0.11 0.11 0.01 0.07 0.02 0.03 19 1 0.15 -0.02 -0.14 -0.03 -0.02 0.11 0.07 0.02 -0.20 28 29 30 A A A Frequencies -- 1028.5645 1039.6197 1138.6254 Red. masses -- 1.3860 1.3606 1.5368 Frc consts -- 0.8639 0.8664 1.1739 IR Inten -- 34.0420 102.9381 7.8900 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 -0.04 -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 -0.45 0.19 -0.44 -0.15 0.07 -0.15 0.00 -0.02 -0.02 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 18 1 -0.44 0.22 -0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 19 1 0.16 -0.08 0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1146.2132 1168.1444 1182.6741 Red. masses -- 1.4805 9.6140 1.0943 Frc consts -- 1.1460 7.7295 0.9018 IR Inten -- 31.9311 180.9963 7.8639 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 -0.01 0.08 0.05 -0.03 0.00 -0.03 -0.01 0.04 0.03 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 -0.53 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 0.00 -0.01 -0.01 0.12 -0.15 -0.13 -0.01 0.01 0.01 16 16 -0.01 0.03 0.00 -0.12 0.32 0.03 0.01 -0.01 0.00 17 8 0.01 -0.04 0.01 0.10 -0.49 0.07 0.00 0.02 0.00 18 1 -0.11 -0.18 0.02 0.00 0.10 -0.06 -0.03 -0.05 0.01 19 1 -0.07 0.02 0.07 0.01 -0.01 0.00 0.03 0.00 -0.03 34 35 36 A A A Frequencies -- 1244.0090 1305.8875 1328.8724 Red. masses -- 1.3947 1.3360 1.2508 Frc consts -- 1.2717 1.3424 1.3014 IR Inten -- 0.6695 15.7674 19.1370 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 0.01 -0.08 -0.06 0.06 -0.26 -0.19 -0.10 0.41 0.31 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 0.08 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 -0.39 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.13 -0.02 -0.24 -0.31 0.09 0.25 0.32 -0.11 19 1 0.07 -0.02 -0.08 0.19 -0.07 -0.23 0.32 -0.12 -0.40 37 38 39 A A A Frequencies -- 1344.5330 1371.1798 1434.0364 Red. masses -- 1.3765 2.4251 4.2645 Frc consts -- 1.4661 2.6864 5.1670 IR Inten -- 4.7681 26.3489 10.0417 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 -0.10 0.34 0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 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 -0.16 -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 -0.02 -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 -0.01 0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 0.27 -0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 19 1 -0.29 0.12 0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 40 41 42 A A A Frequencies -- 1491.1803 1600.5040 1761.0660 Red. masses -- 9.7141 8.6333 9.9166 Frc consts -- 12.7267 13.0298 18.1203 IR Inten -- 233.3918 50.8307 3.2807 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 -0.09 -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 -0.01 -0.02 6 6 0.26 -0.06 -0.51 -0.13 -0.21 0.28 -0.01 0.00 0.02 7 1 -0.01 0.07 0.01 0.05 0.00 -0.04 -0.19 -0.14 0.14 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 -0.08 -0.15 0.24 0.00 -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 -0.03 0.01 0.00 0.02 0.02 -0.06 0.02 0.07 15 8 0.09 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 16 16 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.05 0.01 -0.03 0.00 0.03 0.11 -0.15 -0.19 19 1 -0.02 0.03 0.03 -0.01 -0.04 -0.03 -0.03 -0.08 -0.01 43 44 45 A A A Frequencies -- 1767.5390 2723.0359 2728.1390 Red. masses -- 9.8024 1.0945 1.0950 Frc consts -- 18.0435 4.7818 4.8015 IR Inten -- 3.6436 37.0249 40.8628 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 0.05 -0.05 0.05 0.04 -0.04 0.50 0.40 -0.33 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 -0.03 9 1 -0.03 -0.01 0.03 -0.01 0.01 0.02 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.02 0.08 0.03 -0.04 -0.05 0.26 -0.40 -0.47 19 1 -0.09 -0.27 -0.03 -0.31 -0.65 -0.02 0.03 0.07 0.00 46 47 48 A A A Frequencies -- 2736.1293 2743.3271 2753.0102 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7444 4.7933 IR Inten -- 96.1903 23.7522 127.1682 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 0.01 0.05 0.04 -0.03 -0.07 -0.06 0.05 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 0.44 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 0.48 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 19 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2771.0361 2779.5130 2788.2764 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3069 220.6590 122.7622 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 0.02 0.02 -0.01 0.22 0.16 -0.16 0.42 0.30 -0.30 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 0.04 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 -0.15 0.18 0.24 -0.28 0.35 0.47 19 1 0.04 0.11 0.01 -0.23 -0.54 -0.04 0.12 0.28 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 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 -- 1393.013201638.414731927.43911 X 0.99030 0.11551 -0.07722 Y -0.11400 0.99320 0.02370 Z 0.07943 -0.01467 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05286 0.04494 Rotational constants (GHZ): 1.29557 1.10152 0.93634 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.9 (Joules/Mol) 82.37021 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.97 140.39 210.98 260.64 319.67 (Kelvin) 363.70 426.60 471.68 481.88 577.66 615.03 655.11 706.39 791.47 858.68 868.65 1037.30 1121.29 1185.00 1209.69 1231.82 1319.06 1362.75 1366.73 1410.78 1423.53 1479.87 1495.78 1638.23 1649.14 1680.70 1701.60 1789.85 1878.88 1911.95 1934.48 1972.82 2063.26 2145.47 2302.77 2533.78 2543.09 3917.84 3925.18 3936.67 3947.03 3960.96 3986.90 3999.09 4011.70 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142464 Thermal correction to Gibbs Free Energy= 0.095520 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151055 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.866 Vibrational 87.027 32.850 27.670 Vibration 1 0.596 1.976 4.684 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 1.437 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115839D-43 -43.936147 -101.166717 Total V=0 0.276416D+17 16.441563 37.858097 Vib (Bot) 0.180224D-57 -57.744187 -132.960905 Vib (Bot) 1 0.386271D+01 0.586892 1.351368 Vib (Bot) 2 0.210425D+01 0.323097 0.743958 Vib (Bot) 3 0.138409D+01 0.141165 0.325043 Vib (Bot) 4 0.110826D+01 0.044643 0.102795 Vib (Bot) 5 0.889473D+00 -0.050867 -0.117126 Vib (Bot) 6 0.771072D+00 -0.112905 -0.259974 Vib (Bot) 7 0.642657D+00 -0.192020 -0.442144 Vib (Bot) 8 0.570698D+00 -0.243594 -0.560895 Vib (Bot) 9 0.556177D+00 -0.254787 -0.586669 Vib (Bot) 10 0.443446D+00 -0.353160 -0.813180 Vib (Bot) 11 0.408408D+00 -0.388906 -0.895488 Vib (Bot) 12 0.374991D+00 -0.425979 -0.980852 Vib (Bot) 13 0.337428D+00 -0.471819 -1.086404 Vib (Bot) 14 0.285250D+00 -0.544774 -1.254389 Vib (Bot) 15 0.251016D+00 -0.600299 -1.382239 Vib (Bot) 16 0.246372D+00 -0.608408 -1.400911 Vib (V=0) 0.430053D+03 2.633522 6.063909 Vib (V=0) 1 0.439493D+01 0.642952 1.480452 Vib (V=0) 2 0.266284D+01 0.425344 0.979391 Vib (V=0) 3 0.197163D+01 0.294826 0.678863 Vib (V=0) 4 0.171583D+01 0.234475 0.539899 Vib (V=0) 5 0.152037D+01 0.181950 0.418956 Vib (V=0) 6 0.141899D+01 0.151981 0.349949 Vib (V=0) 7 0.131425D+01 0.118679 0.273269 Vib (V=0) 8 0.125875D+01 0.099938 0.230116 Vib (V=0) 9 0.124789D+01 0.096175 0.221451 Vib (V=0) 10 0.116831D+01 0.067560 0.155562 Vib (V=0) 11 0.114560D+01 0.059032 0.135927 Vib (V=0) 12 0.112499D+01 0.051151 0.117778 Vib (V=0) 13 0.110321D+01 0.042657 0.098221 Vib (V=0) 14 0.107565D+01 0.031669 0.072921 Vib (V=0) 15 0.105947D+01 0.025090 0.057771 Vib (V=0) 16 0.105740D+01 0.024241 0.055817 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750803D+06 5.875526 13.528899 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010578 -0.000038668 -0.000020405 2 6 -0.000027389 0.000002656 0.000032776 3 6 0.000006652 0.000054133 0.000001540 4 6 0.000029321 0.000025094 -0.000035401 5 6 0.000006873 -0.000025750 -0.000007335 6 6 -0.000009426 0.000010923 0.000048834 7 1 -0.000000826 -0.000006410 -0.000000219 8 1 0.000000209 -0.000000642 -0.000006731 9 1 0.000001903 0.000000547 -0.000004290 10 6 0.000015933 -0.000027403 -0.000025421 11 6 -0.000017254 0.000014798 0.000030270 12 1 0.000003417 -0.000003705 0.000001364 13 1 -0.000004179 0.000003311 -0.000001792 14 1 -0.000000360 -0.000001653 0.000001203 15 8 -0.000016483 -0.000012271 -0.000047718 16 16 0.000007116 0.000002383 0.000026523 17 8 0.000002023 0.000006293 0.000004206 18 1 -0.000002480 -0.000000613 0.000000518 19 1 -0.000005626 -0.000003022 0.000002078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054133 RMS 0.000018620 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091171 RMS 0.000015823 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04428 0.04713 Eigenvalues --- 0.05442 0.07218 0.07903 0.08493 0.08531 Eigenvalues --- 0.08609 0.10139 0.10339 0.10663 0.10776 Eigenvalues --- 0.10852 0.13988 0.14734 0.15126 0.16088 Eigenvalues --- 0.18489 0.22362 0.25907 0.26450 0.26827 Eigenvalues --- 0.26895 0.27040 0.27594 0.27924 0.28068 Eigenvalues --- 0.28521 0.36639 0.37096 0.39168 0.44805 Eigenvalues --- 0.50193 0.53866 0.62487 0.75600 0.76631 Eigenvalues --- 0.81589 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 R2 1 -0.76454 0.23245 0.18917 -0.18351 -0.16942 D3 R10 R1 D31 D10 1 -0.16464 0.16226 0.15558 0.15023 0.14116 Angle between quadratic step and forces= 67.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034673 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62145 0.00003 0.00000 0.00007 0.00007 2.62153 R2 2.66464 -0.00002 0.00000 -0.00011 -0.00011 2.66454 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.79559 0.00004 0.00000 0.00009 0.00009 2.79568 R5 2.06066 0.00000 0.00000 -0.00002 -0.00002 2.06064 R6 2.80992 0.00000 0.00000 0.00005 0.00005 2.80997 R7 2.53489 -0.00004 0.00000 -0.00006 -0.00006 2.53484 R8 2.81128 0.00003 0.00000 0.00004 0.00004 2.81132 R9 2.53225 -0.00003 0.00000 -0.00004 -0.00004 2.53220 R10 2.63209 0.00002 0.00000 0.00005 0.00005 2.63214 R11 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R12 3.62396 0.00001 0.00000 0.00029 0.00029 3.62425 R13 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R14 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R15 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R18 2.78066 0.00002 0.00000 0.00013 0.00013 2.78079 R19 2.69529 0.00001 0.00000 0.00005 0.00005 2.69534 A1 2.08929 0.00001 0.00000 0.00001 0.00001 2.08930 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08356 -0.00001 0.00000 0.00000 0.00000 2.08356 A4 2.08805 -0.00001 0.00000 -0.00007 -0.00007 2.08798 A5 2.10206 0.00001 0.00000 0.00006 0.00006 2.10212 A6 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02899 A7 2.01142 0.00000 0.00000 0.00001 0.00001 2.01144 A8 2.11872 0.00003 0.00000 0.00014 0.00014 2.11887 A9 2.15293 -0.00004 0.00000 -0.00016 -0.00016 2.15277 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.16648 -0.00004 0.00000 -0.00018 -0.00018 2.16630 A12 2.10657 0.00004 0.00000 0.00018 0.00018 2.10675 A13 2.08648 -0.00001 0.00000 -0.00001 -0.00001 2.08647 A14 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A15 1.63245 -0.00001 0.00000 -0.00010 -0.00010 1.63235 A16 2.11136 0.00000 0.00000 -0.00002 -0.00002 2.11134 A17 1.67334 0.00000 0.00000 0.00005 0.00005 1.67340 A18 1.66836 0.00001 0.00000 0.00004 0.00004 1.66841 A19 2.05865 0.00001 0.00000 0.00007 0.00007 2.05872 A20 2.10177 -0.00001 0.00000 -0.00001 -0.00001 2.10176 A21 2.11125 0.00000 0.00000 -0.00008 -0.00008 2.11117 A22 2.15885 -0.00001 0.00000 -0.00003 -0.00003 2.15883 A23 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A24 1.97235 0.00000 0.00000 0.00003 0.00003 1.97238 A25 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15403 -0.00001 0.00000 -0.00003 -0.00003 2.15400 A27 1.97353 0.00000 0.00000 0.00003 0.00003 1.97357 A28 2.09621 -0.00009 0.00000 -0.00038 -0.00038 2.09583 A29 2.28124 0.00001 0.00000 -0.00015 -0.00015 2.28108 D1 -0.49156 0.00000 0.00000 0.00000 0.00000 -0.49156 D2 3.04085 0.00000 0.00000 0.00010 0.00010 3.04095 D3 2.77942 0.00001 0.00000 0.00002 0.00002 2.77944 D4 0.02864 0.00000 0.00000 0.00012 0.00012 0.02877 D5 -0.02221 0.00000 0.00000 -0.00012 -0.00012 -0.02233 D6 -3.00285 0.00000 0.00000 0.00001 0.00001 -3.00284 D7 2.99145 0.00000 0.00000 -0.00014 -0.00014 2.99131 D8 0.01081 0.00000 0.00000 -0.00001 -0.00001 0.01080 D9 0.47597 0.00000 0.00000 0.00028 0.00028 0.47625 D10 -2.64999 0.00000 0.00000 0.00037 0.00037 -2.64963 D11 -3.04055 0.00000 0.00000 0.00020 0.00020 -3.04035 D12 0.11666 0.00000 0.00000 0.00029 0.00029 0.11695 D13 0.01335 0.00000 0.00000 -0.00041 -0.00041 0.01294 D14 -3.11564 0.00000 0.00000 -0.00038 -0.00038 -3.11602 D15 3.13898 0.00000 0.00000 -0.00050 -0.00050 3.13848 D16 0.00998 0.00000 0.00000 -0.00046 -0.00046 0.00952 D17 3.13216 0.00000 0.00000 -0.00008 -0.00008 3.13208 D18 -0.01975 0.00000 0.00000 -0.00011 -0.00011 -0.01985 D19 0.00749 0.00000 0.00000 0.00001 0.00001 0.00750 D20 3.13877 0.00000 0.00000 -0.00001 -0.00001 3.13875 D21 -0.51227 0.00000 0.00000 0.00032 0.00032 -0.51195 D22 2.92477 0.00000 0.00000 0.00033 0.00033 2.92510 D23 1.21201 0.00000 0.00000 0.00033 0.00033 1.21234 D24 2.61719 0.00000 0.00000 0.00029 0.00029 2.61748 D25 -0.22894 0.00000 0.00000 0.00029 0.00029 -0.22865 D26 -1.94171 0.00000 0.00000 0.00029 0.00029 -1.94142 D27 -3.13327 0.00000 0.00000 -0.00010 -0.00010 -3.13336 D28 0.00626 0.00000 0.00000 -0.00014 -0.00014 0.00612 D29 0.02159 0.00000 0.00000 -0.00006 -0.00006 0.02153 D30 -3.12207 0.00000 0.00000 -0.00011 -0.00011 -3.12218 D31 0.53184 0.00000 0.00000 -0.00003 -0.00003 0.53181 D32 -2.77162 -0.00001 0.00000 -0.00015 -0.00015 -2.77177 D33 -2.91655 0.00000 0.00000 -0.00003 -0.00003 -2.91657 D34 0.06318 0.00000 0.00000 -0.00015 -0.00015 0.06303 D35 -1.16885 0.00001 0.00000 0.00006 0.00006 -1.16880 D36 1.81087 0.00001 0.00000 -0.00007 -0.00007 1.81080 D37 -0.97745 0.00000 0.00000 -0.00006 -0.00006 -0.97750 D38 1.12045 -0.00001 0.00000 -0.00007 -0.00007 1.12037 D39 -3.03348 0.00000 0.00000 -0.00007 -0.00007 -3.03355 D40 1.84503 -0.00001 0.00000 -0.00009 -0.00009 1.84495 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-4.318268D-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) 1.4101 -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) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4869 -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(5,15) 1.9177 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0796 -DE/DX = 0.0 ! ! R15 R(10,18) 1.08 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0816 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7075 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.501 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6367 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4393 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2537 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2461 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3938 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3537 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1684 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1302 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6975 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5463 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.214 -DE/DX = 0.0 ! ! A15 A(4,5,15) 93.5325 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.972 -DE/DX = 0.0 ! ! A17 A(6,5,15) 95.8755 -DE/DX = 0.0 ! ! A18 A(12,5,15) 95.5901 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9518 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4225 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9656 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.6933 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.2971 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0074 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5077 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.417 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0752 -DE/DX = 0.0 ! ! A28 A(5,15,16) 120.104 -DE/DX = -0.0001 ! ! A29 A(15,16,17) 130.7052 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.1642 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.2278 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 159.2491 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 1.6411 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.2727 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -172.0508 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 171.3977 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.6195 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 27.2713 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -151.8335 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -174.2108 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.6843 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7651 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.5131 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.8503 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.5721 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 179.4598 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -1.1313 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 0.4291 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 179.838 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -29.351 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 167.5772 -DE/DX = 0.0 ! ! D23 D(3,4,5,15) 69.4431 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 149.9542 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -13.1176 -DE/DX = 0.0 ! ! D26 D(11,4,5,15) -111.2517 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5229 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 0.3588 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.2368 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -178.8815 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 30.4722 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -158.8022 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.1058 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.6199 -DE/DX = 0.0 ! ! D35 D(15,5,6,1) -66.9704 -DE/DX = 0.0 ! ! D36 D(15,5,6,13) 103.7552 -DE/DX = 0.0 ! ! D37 D(4,5,15,16) -56.0036 -DE/DX = 0.0 ! ! D38 D(6,5,15,16) 64.197 -DE/DX = 0.0 ! ! D39 D(12,5,15,16) -173.8056 -DE/DX = 0.0 ! ! D40 D(5,15,16,17) 105.7125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-147|Freq|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.1188674763,-1.3160769384,1.5702961041|C,- 0.2673776659,0.0585558598,1.4576544016|C,0.7230742743,0.8405364449,0.6 856287957|C,1.4140422685,0.0942317538,-0.3990825301|C,0.9936164816,-1. 3238585762,-0.5585043046|C,0.5380121002,-2.0339227836,0.5497573822|H,1 .697154546,2.7281637799,0.4412788656|H,-0.6082736847,-1.8612869742,2.3 779230944|H,-0.8536486993,0.612837489,2.1912419131|C,0.9769591234,2.12 57167446,0.9741219333|C,2.3618276583,0.6195030392,-1.1873786222|H,1.31 71804654,-1.8418107469,-1.463424124|H,0.5488720355,-3.1182483841,0.560 7355992|H,2.8523467161,0.0698402224,-1.9779491424|O,-0.7445707088,-0.8 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THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 18:18:54 2018.