Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10112. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optim isation frozen TS.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 3.01062 0.28773 -0.58585 C 2.1208 1.20435 -0.13425 C 0.87861 0.80821 0.51673 C 0.58799 -0.61413 0.63992 C 1.5767 -1.55289 0.11705 C 2.72938 -1.12539 -0.45248 H 3.94667 0.5798 -1.05635 H 2.31029 2.27385 -0.23301 H 1.35593 -2.61432 0.22202 H 3.47478 -1.82774 -0.826 O -1.4511 1.18705 -0.54688 O -3.25624 -0.64219 -0.16329 S -1.98379 -0.16785 -0.60647 C -0.06236 1.75031 0.854 H 0.03923 2.79121 0.56888 H -0.87578 1.57037 1.5478 C -0.62936 -1.06317 1.09118 H -0.88087 -2.11586 1.09889 H -1.24525 -0.50066 1.78477 Add virtual bond connecting atoms C14 and O11 Dist= 3.88D+00. Add virtual bond connecting atoms H16 and O11 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.447 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4569 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3736 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4602 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3738 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4571 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0514 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.2058 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4285 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0824 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1517 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8522 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.996 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6525 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2719 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0721 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2407 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4752 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.8086 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5348 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 121.5768 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.4967 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.581 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.049 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3599 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8126 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6914 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4961 calculate D2E/DX2 analytically ! ! A19 A(13,11,14) 122.0553 calculate D2E/DX2 analytically ! ! A20 A(13,11,16) 107.2042 calculate D2E/DX2 analytically ! ! A21 A(11,13,12) 128.4441 calculate D2E/DX2 analytically ! ! A22 A(3,14,11) 96.1857 calculate D2E/DX2 analytically ! ! A23 A(3,14,15) 121.9927 calculate D2E/DX2 analytically ! ! A24 A(3,14,16) 123.8673 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 98.4808 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.4538 calculate D2E/DX2 analytically ! ! A27 A(4,17,18) 121.747 calculate D2E/DX2 analytically ! ! A28 A(4,17,19) 122.9314 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.5828 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2291 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.4751 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.9018 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3941 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2895 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7657 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.5846 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.3602 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.7984 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -173.9516 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.8774 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 6.7243 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8874 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -171.9603 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 173.0133 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) 0.1655 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,11) 109.9239 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,15) 5.8832 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,16) -163.9959 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,11) -62.0261 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) -166.0668 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) 24.054 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.5624 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.4198 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) 173.4912 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,9) -7.6514 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,18) 174.3318 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,19) -29.2999 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,18) 1.6933 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) 158.0616 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1876 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.8697 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.9958 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.0615 calculate D2E/DX2 analytically ! ! D35 D(14,11,13,12) 103.2687 calculate D2E/DX2 analytically ! ! D36 D(16,11,13,12) 75.4092 calculate D2E/DX2 analytically ! ! D37 D(13,11,14,3) 57.3524 calculate D2E/DX2 analytically ! ! D38 D(13,11,14,15) -178.9393 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 3.010624 0.287734 -0.585845 2 6 0 2.120799 1.204350 -0.134248 3 6 0 0.878611 0.808206 0.516726 4 6 0 0.587993 -0.614128 0.639923 5 6 0 1.576697 -1.552892 0.117051 6 6 0 2.729377 -1.125387 -0.452481 7 1 0 3.946669 0.579797 -1.056345 8 1 0 2.310287 2.273849 -0.233010 9 1 0 1.355930 -2.614317 0.222016 10 1 0 3.474777 -1.827741 -0.826003 11 8 0 -1.451096 1.187045 -0.546881 12 8 0 -3.256240 -0.642193 -0.163294 13 16 0 -1.983788 -0.167851 -0.606466 14 6 0 -0.062358 1.750311 0.854001 15 1 0 0.039229 2.791210 0.568877 16 1 0 -0.875777 1.570366 1.547798 17 6 0 -0.629360 -1.063166 1.091183 18 1 0 -0.880874 -2.115864 1.098886 19 1 0 -1.245247 -0.500661 1.784765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354959 0.000000 3 C 2.456020 1.457302 0.000000 4 C 2.860944 2.501139 1.456939 0.000000 5 C 2.436824 2.821627 2.494363 1.460208 0.000000 6 C 1.446996 2.428850 2.846661 2.457694 1.354916 7 H 1.087590 2.138722 3.455388 3.947592 3.397350 8 H 2.135326 1.090636 2.181722 3.474006 3.912115 9 H 3.436939 3.910776 3.468191 2.182918 1.089210 10 H 2.179071 3.391955 3.935888 3.457646 2.137195 11 O 4.551618 3.595692 2.588883 2.968267 4.137099 12 O 6.349559 5.685342 4.434307 3.927349 4.925977 13 S 5.015190 4.353569 3.226077 2.892526 3.888299 14 C 3.695336 2.457821 1.373586 2.461576 3.760418 15 H 4.053389 2.710248 2.153970 3.450002 4.630246 16 H 4.615375 3.455823 2.172987 2.781883 4.220948 17 C 4.229283 3.769176 2.471034 1.373761 2.460783 18 H 4.874357 4.642680 3.461919 2.150216 2.705659 19 H 4.934957 4.233195 2.798540 2.164326 3.442648 6 7 8 9 10 6 C 0.000000 7 H 2.180391 0.000000 8 H 3.431998 2.495083 0.000000 9 H 2.134998 4.306797 5.001201 0.000000 10 H 1.090156 2.464139 4.304732 2.491296 0.000000 11 O 4.778348 5.455655 3.927806 4.787583 5.781961 12 O 6.012048 7.360210 6.284456 5.030889 6.866680 13 S 4.811913 5.994305 4.953832 4.222001 5.709585 14 C 4.215486 4.592583 2.661791 4.632594 5.304356 15 H 4.860021 4.774912 2.463410 5.574382 5.923123 16 H 4.925986 5.569450 3.717145 4.924407 6.009108 17 C 3.697010 5.315190 4.640116 2.665126 4.593922 18 H 4.052369 5.934373 5.588116 2.453701 4.770735 19 H 4.603606 6.016252 4.940763 3.698087 5.554807 11 12 13 14 15 11 O 0.000000 12 O 2.598422 0.000000 13 S 1.457070 1.428473 0.000000 14 C 2.051422 4.118233 3.082889 0.000000 15 H 2.457505 4.815023 3.772277 1.084014 0.000000 16 H 2.205812 3.672854 2.981600 1.084152 1.812728 17 C 2.902060 2.941331 2.349059 2.879826 3.946648 18 H 3.734021 3.067111 2.814143 3.959450 5.020645 19 H 2.885706 2.803401 2.524716 2.707845 3.736934 16 17 18 19 16 H 0.000000 17 C 2.684159 0.000000 18 H 3.713467 1.082355 0.000000 19 H 2.117030 1.084797 1.792227 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 3.010624 0.287734 -0.585845 2 6 0 2.120799 1.204350 -0.134248 3 6 0 0.878611 0.808206 0.516726 4 6 0 0.587993 -0.614128 0.639923 5 6 0 1.576697 -1.552892 0.117051 6 6 0 2.729377 -1.125387 -0.452481 7 1 0 3.946669 0.579798 -1.056345 8 1 0 2.310287 2.273849 -0.233010 9 1 0 1.355930 -2.614317 0.222016 10 1 0 3.474777 -1.827740 -0.826003 11 8 0 -1.451096 1.187045 -0.546881 12 8 0 -3.256240 -0.642194 -0.163294 13 16 0 -1.983788 -0.167851 -0.606466 14 6 0 -0.062358 1.750311 0.854001 15 1 0 0.039229 2.791210 0.568877 16 1 0 -0.875777 1.570366 1.547798 17 6 0 -0.629360 -1.063166 1.091183 18 1 0 -0.880874 -2.115864 1.098886 19 1 0 -1.245247 -0.500661 1.784765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0210543 0.6911378 0.5921213 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.689254841792 0.543739283941 -1.107086348630 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 4.007728988706 2.275892204748 -0.253691696198 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 1.660333991460 1.527288133218 0.976470883431 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 1.111146022866 -1.160533690405 1.209279473825 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 2.979526113420 -2.934540233577 0.221194591270 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 5.157775493806 -2.126672489785 -0.855064912644 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 7.458123445250 1.095658670674 -1.996202494153 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 4.365809067764 4.296952475518 -0.440324828534 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 2.562337288037 -4.940342865681 0.419549694809 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 6.566377580751 -3.453928956687 -1.560919197252 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 O11 Shell 11 SP 6 bf 29 - 32 -2.742174331113 2.243189337083 -1.033455059589 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 O12 Shell 12 SP 6 bf 33 - 36 -6.153401529045 -1.213570099470 -0.308580681454 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 S13 Shell 13 SPD 6 bf 37 - 45 -3.748815885441 -0.317193213998 -1.146054391217 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 C14 Shell 14 SP 6 bf 46 - 49 -0.117840023223 3.307608266860 1.613828264900 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 H15 Shell 15 S 6 bf 50 - 50 0.074131248292 5.274622341759 1.075021990988 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.654979106224 2.967561234412 2.924914586718 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 C17 Shell 17 SP 6 bf 52 - 55 -1.189317608737 -2.009092927964 2.062037288550 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 H18 Shell 18 S 6 bf 56 - 56 -1.664609846355 -3.998403930066 2.076593848952 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 -2.353175549737 -0.946112729071 3.372717319250 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 337.4634713735 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) = -0.376039297601E-02 A.U. after 22 cycles NFock= 21 Conv=0.90D-08 -V/T= 0.9999 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=1.41D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=7.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=9.06D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.36D-04 Max=5.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.75D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.35D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=5.89D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.36D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=4.99D-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 -- -1.16824 -1.10171 -1.07980 -1.01805 -0.99194 Alpha occ. eigenvalues -- -0.90529 -0.84906 -0.77601 -0.74875 -0.71684 Alpha occ. eigenvalues -- -0.63669 -0.61333 -0.59325 -0.56276 -0.54545 Alpha occ. eigenvalues -- -0.54021 -0.53114 -0.51818 -0.51338 -0.49685 Alpha occ. eigenvalues -- -0.48125 -0.45785 -0.44470 -0.43632 -0.42774 Alpha occ. eigenvalues -- -0.40082 -0.37932 -0.34397 -0.31209 Alpha virt. eigenvalues -- -0.03831 -0.01410 0.02235 0.03050 0.04104 Alpha virt. eigenvalues -- 0.08858 0.10029 0.13920 0.14052 0.15698 Alpha virt. eigenvalues -- 0.16601 0.17946 0.18512 0.18979 0.20320 Alpha virt. eigenvalues -- 0.20532 0.20937 0.21041 0.21258 0.21986 Alpha virt. eigenvalues -- 0.22163 0.22306 0.23513 0.27714 0.28660 Alpha virt. eigenvalues -- 0.29254 0.29786 0.32905 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16824 -1.10171 -1.07980 -1.01805 -0.99194 1 1 C 1S 0.00704 0.28476 -0.16383 0.35418 0.19771 2 1PX -0.00483 -0.10086 0.04667 -0.03685 -0.05351 3 1PY -0.00085 -0.02099 0.01531 -0.06190 0.13162 4 1PZ 0.00207 0.05030 -0.02402 0.01857 0.02771 5 2 C 1S 0.01258 0.31432 -0.14559 0.12238 0.39292 6 1PX -0.00725 -0.03482 -0.00956 0.14169 -0.02351 7 1PY -0.00502 -0.10258 0.05336 -0.08897 0.00443 8 1PZ 0.00258 0.01649 0.00242 -0.07001 0.01213 9 3 C 1S 0.04781 0.38844 -0.08984 -0.29832 0.27249 10 1PX -0.02109 0.01449 -0.05590 0.17168 0.05102 11 1PY -0.01181 -0.05897 0.02785 -0.02824 0.20734 12 1PZ 0.00184 -0.02424 0.01627 -0.07269 -0.03542 13 4 C 1S 0.06782 0.38751 -0.10292 -0.26767 -0.32333 14 1PX -0.02929 0.04289 -0.05150 0.15044 0.04324 15 1PY 0.00807 0.04585 0.00620 -0.07252 0.18997 16 1PZ -0.00169 -0.03437 0.01777 -0.06356 -0.00512 17 5 C 1S 0.02055 0.31348 -0.15178 0.15475 -0.36821 18 1PX -0.01016 0.00844 -0.02614 0.16127 0.04820 19 1PY 0.00880 0.11290 -0.04608 0.01655 -0.01326 20 1PZ 0.00330 -0.00407 0.01075 -0.07855 -0.02308 21 6 C 1S 0.00827 0.29049 -0.16841 0.37568 -0.14530 22 1PX -0.00538 -0.08331 0.03741 -0.01676 0.09507 23 1PY 0.00229 0.06355 -0.03345 0.06141 0.10284 24 1PZ 0.00231 0.04146 -0.01932 0.00890 -0.04623 25 7 H 1S 0.00118 0.08086 -0.05060 0.13461 0.07969 26 8 H 1S 0.00355 0.09775 -0.04365 0.02575 0.18112 27 9 H 1S 0.00777 0.09539 -0.04667 0.04120 -0.16948 28 10 H 1S 0.00150 0.08371 -0.05281 0.14501 -0.05941 29 11 O 1S 0.39930 0.17060 0.59614 0.15546 0.03422 30 1PX -0.10508 0.02022 -0.04866 -0.06749 0.01788 31 1PY -0.21217 -0.04479 -0.17594 -0.05405 0.01541 32 1PZ 0.01576 0.01675 -0.00727 -0.04887 0.01672 33 12 O 1S 0.48028 -0.24049 -0.49421 -0.03775 0.05052 34 1PX 0.23798 -0.07317 -0.13519 -0.01075 0.00398 35 1PY 0.11567 -0.02487 -0.02355 0.01223 0.00988 36 1PZ -0.06967 0.03255 0.05180 -0.00906 -0.00915 37 13 S 1S 0.62328 -0.03471 0.04376 0.03838 -0.00839 38 1PX -0.15409 0.15417 0.28794 -0.00510 -0.03959 39 1PY 0.12231 0.09272 0.31824 0.09221 0.01922 40 1PZ 0.12092 -0.00960 -0.05573 -0.04671 -0.01452 41 1D 0 -0.05446 0.00327 -0.01155 -0.01146 -0.00316 42 1D+1 -0.03007 0.01645 0.02778 -0.00295 -0.00491 43 1D-1 -0.01057 0.00673 0.01425 0.00031 0.00214 44 1D+2 0.00698 -0.02430 -0.07218 -0.01825 0.00320 45 1D-2 0.07418 -0.00582 0.00925 0.01104 0.00619 46 14 C 1S 0.04016 0.20390 0.00956 -0.35562 0.29479 47 1PX -0.00749 0.05752 -0.03738 -0.05094 0.08886 48 1PY -0.02445 -0.07969 -0.00155 0.08732 -0.01367 49 1PZ -0.00443 -0.02819 -0.00745 0.00437 -0.03587 50 15 H 1S 0.00947 0.06844 0.00282 -0.12537 0.13993 51 16 H 1S 0.03110 0.07884 0.01937 -0.15610 0.08939 52 17 C 1S 0.09259 0.17609 -0.02652 -0.29498 -0.30996 53 1PX -0.01523 0.09314 -0.01845 -0.07190 -0.10523 54 1PY 0.02841 0.04574 0.00984 -0.06427 0.01262 55 1PZ -0.02693 -0.03439 0.00409 0.01686 0.03949 56 18 H 1S 0.03364 0.05416 -0.01784 -0.09893 -0.13901 57 19 H 1S 0.05519 0.06347 -0.00447 -0.13448 -0.09614 6 7 8 9 10 O O O O O Eigenvalues -- -0.90529 -0.84906 -0.77601 -0.74875 -0.71684 1 1 C 1S -0.24868 0.31281 0.09645 -0.16641 0.19057 2 1PX 0.03764 0.12737 0.06416 -0.05584 0.07419 3 1PY -0.20909 -0.13270 -0.22899 -0.06596 0.10784 4 1PZ -0.02069 -0.06657 -0.03197 0.02827 -0.03811 5 2 C 1S -0.29729 -0.16875 -0.28257 0.08216 -0.10911 6 1PX -0.14107 0.16029 -0.06845 -0.15237 0.19766 7 1PY 0.04788 -0.02164 -0.18763 0.05996 -0.06387 8 1PZ 0.06873 -0.08576 0.03733 0.08092 -0.10168 9 3 C 1S 0.09978 -0.20485 0.22917 0.13556 -0.15811 10 1PX -0.14666 -0.18271 -0.10210 0.08637 -0.12460 11 1PY 0.13472 0.10886 -0.28143 0.08999 -0.06336 12 1PZ 0.06329 0.08266 0.05984 -0.03474 0.06867 13 4 C 1S -0.15525 -0.16389 0.19617 -0.16492 0.13180 14 1PX 0.14694 -0.23958 0.01960 -0.05178 0.10924 15 1PY 0.04203 -0.03559 0.32002 0.09107 -0.10802 16 1PZ -0.05924 0.10500 0.00383 0.00096 -0.07632 17 5 C 1S 0.26706 -0.20941 -0.29867 -0.04238 0.12864 18 1PX 0.17972 0.11653 0.02718 0.16287 -0.19576 19 1PY -0.03236 -0.05094 0.19944 -0.04826 0.03711 20 1PZ -0.08753 -0.06354 -0.00855 -0.08916 0.09460 21 6 C 1S 0.31108 0.26221 0.10832 0.14303 -0.19421 22 1PX -0.08294 0.18334 0.14723 0.00017 -0.05400 23 1PY -0.16041 0.09109 0.16995 -0.11816 0.12836 24 1PZ 0.04060 -0.09300 -0.07098 -0.00320 0.02624 25 7 H 1S -0.11951 0.19973 0.04879 -0.12204 0.15393 26 8 H 1S -0.12318 -0.06542 -0.24859 0.05213 -0.06180 27 9 H 1S 0.11158 -0.08024 -0.25514 -0.01602 0.06599 28 10 H 1S 0.15729 0.17518 0.05857 0.11113 -0.16843 29 11 O 1S 0.05134 -0.04608 -0.04357 -0.41432 -0.29730 30 1PX 0.03410 0.04799 -0.01104 -0.08930 -0.05628 31 1PY 0.03842 0.02108 -0.04085 -0.24948 -0.15806 32 1PZ 0.03570 0.06857 -0.02194 -0.04333 0.01816 33 12 O 1S 0.06930 -0.04527 0.00387 -0.41533 -0.29067 34 1PX -0.00669 0.01564 -0.00290 0.19193 0.15323 35 1PY 0.00832 -0.01304 0.00797 0.05065 0.06709 36 1PZ -0.00913 0.02534 -0.01185 -0.04772 -0.07692 37 13 S 1S -0.03905 0.01341 0.01386 0.41831 0.31134 38 1PX -0.04437 0.04551 -0.00346 0.07609 0.00597 39 1PY 0.01784 -0.04870 0.01647 -0.03631 -0.00332 40 1PZ -0.01633 0.06693 -0.02169 -0.00145 -0.04267 41 1D 0 -0.00309 0.01131 -0.00351 0.00820 -0.00022 42 1D+1 -0.00511 0.00730 -0.00091 0.00678 0.00162 43 1D-1 0.00417 0.00219 0.00037 -0.00342 0.00635 44 1D+2 0.00577 0.00484 0.00161 -0.00898 0.00232 45 1D-2 0.00580 -0.00915 0.00419 -0.00729 -0.00208 46 14 C 1S 0.38055 0.25997 -0.15317 -0.10764 0.21098 47 1PX 0.01442 -0.09991 0.03462 0.14355 -0.11621 48 1PY 0.00283 0.04017 -0.18360 -0.05981 0.09252 49 1PZ 0.00021 0.05432 0.00274 -0.01506 0.10172 50 15 H 1S 0.17552 0.12741 -0.17567 -0.07819 0.13086 51 16 H 1S 0.16327 0.18768 -0.07523 -0.11025 0.17415 52 17 C 1S -0.32518 0.33130 -0.16690 0.09997 -0.24294 53 1PX -0.04022 -0.09008 0.07427 -0.16342 0.11572 54 1PY -0.00017 0.00898 0.15504 0.00670 0.03277 55 1PZ 0.01141 0.05254 -0.03006 0.01418 -0.11634 56 18 H 1S -0.14365 0.15989 -0.17603 0.06751 -0.15164 57 19 H 1S -0.12783 0.21140 -0.07471 0.10634 -0.17868 11 12 13 14 15 O O O O O Eigenvalues -- -0.63669 -0.61333 -0.59325 -0.56276 -0.54545 1 1 C 1S 0.04328 -0.02332 -0.19267 -0.01131 -0.01398 2 1PX 0.32576 -0.00712 -0.13713 0.00121 0.13518 3 1PY 0.04790 0.31565 -0.03793 -0.02244 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7 H 1S 0.84547 26 8 H 1S 0.85724 27 9 H 1S 0.83936 28 10 H 1S 0.85899 29 11 O 1S 1.88538 30 1PX 1.62154 31 1PY 1.50593 32 1PZ 1.62526 33 12 O 1S 1.87503 34 1PX 1.49144 35 1PY 1.62732 36 1PZ 1.63992 37 13 S 1S 1.87997 38 1PX 0.80020 39 1PY 0.82715 40 1PZ 0.82356 41 1D 0 0.07272 42 1D+1 0.05414 43 1D-1 0.04648 44 1D+2 0.09581 45 1D-2 0.20150 46 14 C 1S 1.13816 47 1PX 0.95987 48 1PY 1.06688 49 1PZ 0.91211 50 15 H 1S 0.85261 51 16 H 1S 0.85357 52 17 C 1S 1.12859 53 1PX 1.08401 54 1PY 1.17459 55 1PZ 1.16125 56 18 H 1S 0.82344 57 19 H 1S 0.82144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.223577 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066673 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151578 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.792092 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.261486 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.053653 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.845471 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857238 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858994 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638105 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633715 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.801532 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.077031 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852610 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853569 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.548439 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823439 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 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821441 Mulliken charges: 1 1 C -0.223577 2 C -0.066673 3 C -0.151578 4 C 0.207908 5 C -0.261486 6 C -0.053653 7 H 0.154529 8 H 0.142762 9 H 0.160644 10 H 0.141006 11 O -0.638105 12 O -0.633715 13 S 1.198468 14 C -0.077031 15 H 0.147390 16 H 0.146431 17 C -0.548439 18 H 0.176561 19 H 0.178559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069048 2 C 0.076089 3 C -0.151578 4 C 0.207908 5 C -0.100843 6 C 0.087354 11 O -0.638105 12 O -0.633715 13 S 1.198468 14 C 0.216789 17 C -0.193319 APT charges: 1 1 C -0.223577 2 C -0.066673 3 C -0.151578 4 C 0.207908 5 C -0.261486 6 C -0.053653 7 H 0.154529 8 H 0.142762 9 H 0.160644 10 H 0.141006 11 O -0.638105 12 O -0.633715 13 S 1.198468 14 C -0.077031 15 H 0.147390 16 H 0.146431 17 C -0.548439 18 H 0.176561 19 H 0.178559 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069048 2 C 0.076089 3 C -0.151578 4 C 0.207908 5 C -0.100843 6 C 0.087354 11 O -0.638105 12 O -0.633715 13 S 1.198468 14 C 0.216789 17 C -0.193319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7951 Y= 0.5996 Z= -0.3962 Tot= 2.8860 N-N= 3.374634713735D+02 E-N=-6.034465218198D+02 KE=-3.430593604261D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168245 -0.903128 2 O -1.101711 -1.080955 3 O -1.079798 -0.892091 4 O -1.018049 -1.013180 5 O -0.991945 -1.003130 6 O -0.905291 -0.908561 7 O -0.849058 -0.860177 8 O -0.776015 -0.777314 9 O -0.748749 -0.659238 10 O -0.716845 -0.681294 11 O -0.636690 -0.621315 12 O -0.613328 -0.578679 13 O -0.593252 -0.609249 14 O -0.562757 -0.454947 15 O -0.545454 -0.418955 16 O -0.540214 -0.429647 17 O -0.531138 -0.525576 18 O -0.518178 -0.426918 19 O -0.513375 -0.530048 20 O -0.496850 -0.469105 21 O -0.481253 -0.445285 22 O -0.457852 -0.441904 23 O -0.444696 -0.334343 24 O -0.436317 -0.437348 25 O -0.427744 -0.277100 26 O -0.400819 -0.382463 27 O -0.379323 -0.365782 28 O -0.343973 -0.289715 29 O -0.312086 -0.335522 30 V -0.038306 -0.288589 31 V -0.014099 -0.178121 32 V 0.022349 -0.165033 33 V 0.030497 -0.238350 34 V 0.041042 -0.194616 35 V 0.088583 -0.198302 36 V 0.100287 -0.077909 37 V 0.139204 -0.214028 38 V 0.140521 -0.209746 39 V 0.156983 -0.225123 40 V 0.166011 -0.197029 41 V 0.179456 -0.218897 42 V 0.185117 -0.206826 43 V 0.189790 -0.214063 44 V 0.203201 -0.217552 45 V 0.205321 -0.239428 46 V 0.209375 -0.253077 47 V 0.210408 -0.247061 48 V 0.212583 -0.239004 49 V 0.219858 -0.221390 50 V 0.221632 -0.212453 51 V 0.223061 -0.224590 52 V 0.235129 -0.256614 53 V 0.277142 -0.064230 54 V 0.286604 -0.119572 55 V 0.292535 -0.096336 56 V 0.297856 -0.102668 57 V 0.329047 -0.035519 Total kinetic energy from orbitals=-3.430593604261D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.140 15.048 106.817 -17.779 -1.813 38.299 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 -0.000019750 0.000017792 0.000008261 2 6 0.000029711 -0.000014024 -0.000011251 3 6 0.000010307 0.000083817 0.000001049 4 6 -0.000040190 -0.000053930 0.000002098 5 6 0.000002478 -0.000013652 -0.000000580 6 6 -0.000009849 -0.000002126 0.000007382 7 1 0.000008228 -0.000005391 0.000005018 8 1 -0.000013474 -0.000010345 0.000002549 9 1 -0.000007156 0.000010942 -0.000006429 10 1 0.000006244 0.000002660 -0.000005712 11 8 0.000955548 0.000418778 0.000945700 12 8 0.000025974 0.000004759 -0.000013081 13 16 0.000946184 -0.000699261 0.001257829 14 6 -0.000936539 -0.000410576 -0.000972527 15 1 0.000001353 0.000007389 0.000009394 16 1 -0.000002573 -0.000005508 0.000006960 17 6 -0.000938944 0.000662872 -0.001246642 18 1 -0.000004352 -0.000006888 0.000003979 19 1 -0.000013199 0.000012692 0.000006003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257829 RMS 0.000415321 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004209097 RMS 0.000908725 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05950 0.00624 0.00757 0.00878 0.01099 Eigenvalues --- 0.01553 0.01699 0.01986 0.02283 0.02302 Eigenvalues --- 0.02577 0.02682 0.02831 0.03041 0.03275 Eigenvalues --- 0.03600 0.06205 0.07636 0.07939 0.08896 Eigenvalues --- 0.09941 0.10372 0.10824 0.10944 0.11157 Eigenvalues --- 0.11256 0.13858 0.14823 0.15014 0.16411 Eigenvalues --- 0.19614 0.22452 0.25422 0.26238 0.26460 Eigenvalues --- 0.26653 0.27186 0.27436 0.27784 0.28047 Eigenvalues --- 0.30099 0.40408 0.41207 0.43043 0.45282 Eigenvalues --- 0.49109 0.61640 0.63841 0.66922 0.70861 Eigenvalues --- 0.91676 Eigenvectors required to have negative eigenvalues: R14 D28 D22 D30 D19 1 0.68490 0.30462 -0.27689 0.25003 -0.23527 R13 R15 A21 R9 R7 1 -0.18019 0.16129 0.15286 -0.13954 -0.12523 RFO step: Lambda0=1.885022361D-04 Lambda=-1.28894660D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00951114 RMS(Int)= 0.00005532 Iteration 2 RMS(Cart)= 0.00007342 RMS(Int)= 0.00001734 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56050 0.00007 0.00000 -0.00145 -0.00145 2.55905 R2 2.73443 0.00022 0.00000 0.00183 0.00183 2.73626 R3 2.05525 0.00000 0.00000 0.00015 0.00015 2.05540 R4 2.75390 -0.00012 0.00000 0.00262 0.00262 2.75652 R5 2.06100 -0.00001 0.00000 0.00001 0.00001 2.06101 R6 2.75322 -0.00072 0.00000 0.00440 0.00440 2.75761 R7 2.59570 -0.00084 0.00000 -0.00562 -0.00562 2.59008 R8 2.75939 -0.00008 0.00000 0.00162 0.00162 2.76101 R9 2.59603 0.00022 0.00000 -0.00338 -0.00338 2.59265 R10 2.56042 0.00012 0.00000 -0.00120 -0.00120 2.55922 R11 2.05831 -0.00001 0.00000 0.00008 0.00008 2.05839 R12 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R13 2.75346 0.00024 0.00000 -0.00572 -0.00572 2.74774 R14 3.87663 -0.00231 0.00000 0.04672 0.04673 3.92335 R15 4.16838 -0.00032 0.00000 0.00254 0.00252 4.17090 R16 2.69942 -0.00003 0.00000 -0.00098 -0.00098 2.69844 R17 2.04849 0.00000 0.00000 -0.00044 -0.00044 2.04805 R18 2.04875 -0.00014 0.00000 -0.00048 -0.00045 2.04830 R19 2.04535 0.00001 0.00000 0.00048 0.00048 2.04583 R20 2.04997 0.00002 0.00000 0.00058 0.00058 2.05055 A1 2.09704 0.00001 0.00000 0.00051 0.00051 2.09756 A2 2.12672 0.00000 0.00000 0.00044 0.00044 2.12716 A3 2.05942 -0.00001 0.00000 -0.00095 -0.00095 2.05846 A4 2.12324 -0.00033 0.00000 0.00061 0.00061 2.12385 A5 2.11659 0.00018 0.00000 0.00064 0.00064 2.11723 A6 2.04329 0.00015 0.00000 -0.00124 -0.00124 2.04205 A7 2.06369 0.00039 0.00000 -0.00140 -0.00140 2.06229 A8 2.10269 0.00180 0.00000 0.00018 0.00017 2.10286 A9 2.10851 -0.00225 0.00000 0.00167 0.00167 2.11018 A10 2.05137 0.00012 0.00000 -0.00037 -0.00037 2.05100 A11 2.12192 -0.00102 0.00000 0.00059 0.00059 2.12251 A12 2.10306 0.00084 0.00000 -0.00008 -0.00008 2.10298 A13 2.12199 -0.00024 0.00000 0.00049 0.00049 2.12248 A14 2.04289 0.00011 0.00000 -0.00079 -0.00079 2.04210 A15 2.11813 0.00013 0.00000 0.00030 0.00030 2.11843 A16 2.10858 0.00004 0.00000 0.00019 0.00019 2.10877 A17 2.05410 -0.00003 0.00000 -0.00076 -0.00076 2.05334 A18 2.12051 -0.00001 0.00000 0.00057 0.00057 2.12108 A19 2.13027 -0.00284 0.00000 -0.00189 -0.00195 2.12831 A20 1.87107 -0.00209 0.00000 0.00424 0.00432 1.87538 A21 2.24177 0.00002 0.00000 0.00470 0.00470 2.24647 A22 1.67876 -0.00421 0.00000 -0.00600 -0.00600 1.67276 A23 2.12917 0.00053 0.00000 0.00196 0.00193 2.13110 A24 2.16189 0.00019 0.00000 0.00268 0.00260 2.16450 A25 1.71881 0.00289 0.00000 0.00967 0.00968 1.72849 A26 1.98014 -0.00060 0.00000 -0.00190 -0.00195 1.97819 A27 2.12489 0.00001 0.00000 0.00133 0.00133 2.12621 A28 2.14556 0.00000 0.00000 0.00090 0.00089 2.14645 A29 1.94749 0.00000 0.00000 0.00037 0.00037 1.94785 D1 0.02145 0.00020 0.00000 -0.00093 -0.00093 0.02052 D2 -3.13243 0.00003 0.00000 -0.00033 -0.00033 -3.13276 D3 -3.12243 0.00016 0.00000 -0.00070 -0.00070 -3.12312 D4 0.00688 -0.00001 0.00000 -0.00009 -0.00009 0.00679 D5 0.00505 0.00014 0.00000 -0.00021 -0.00021 0.00485 D6 -3.13750 -0.00007 0.00000 -0.00010 -0.00010 -3.13760 D7 -3.13434 0.00018 0.00000 -0.00044 -0.00044 -3.13478 D8 0.00629 -0.00004 0.00000 -0.00033 -0.00033 0.00596 D9 -0.03139 -0.00049 0.00000 0.00174 0.00174 -0.02965 D10 -3.03603 0.00016 0.00000 -0.00207 -0.00207 -3.03810 D11 3.12200 -0.00032 0.00000 0.00115 0.00114 3.12314 D12 0.11736 0.00033 0.00000 -0.00267 -0.00267 0.11470 D13 0.01549 0.00043 0.00000 -0.00136 -0.00136 0.01413 D14 -3.00127 0.00092 0.00000 -0.00262 -0.00262 -3.00389 D15 3.01965 0.00011 0.00000 0.00234 0.00234 3.02199 D16 0.00289 0.00060 0.00000 0.00108 0.00108 0.00397 D17 1.91853 0.00177 0.00000 0.00753 0.00752 1.92605 D18 0.10268 0.00096 0.00000 -0.00067 -0.00067 0.10201 D19 -2.86227 0.00010 0.00000 -0.02055 -0.02054 -2.88281 D20 -1.08256 0.00222 0.00000 0.00386 0.00385 -1.07871 D21 -2.89841 0.00140 0.00000 -0.00434 -0.00434 -2.90275 D22 0.41982 0.00055 0.00000 -0.02421 -0.02421 0.39561 D23 0.00982 -0.00010 0.00000 0.00026 0.00026 0.01008 D24 3.13147 0.00006 0.00000 0.00064 0.00064 3.13210 D25 3.02799 -0.00073 0.00000 0.00156 0.00156 3.02955 D26 -0.13354 -0.00057 0.00000 0.00193 0.00193 -0.13161 D27 3.04266 -0.00028 0.00000 0.00552 0.00551 3.04818 D28 -0.51138 -0.00028 0.00000 0.01350 0.01350 -0.49788 D29 0.02955 0.00029 0.00000 0.00424 0.00424 0.03379 D30 2.75870 0.00029 0.00000 0.01222 0.01222 2.77092 D31 -0.02073 -0.00019 0.00000 0.00053 0.00053 -0.02019 D32 3.12187 0.00003 0.00000 0.00042 0.00042 3.12229 D33 -3.14152 -0.00036 0.00000 0.00016 0.00016 -3.14136 D34 0.00107 -0.00014 0.00000 0.00005 0.00005 0.00112 D35 1.80238 0.00000 0.00000 0.01553 0.01549 1.81787 D36 1.31614 0.00001 0.00000 0.01366 0.01370 1.32984 D37 1.00099 -0.00064 0.00000 -0.01021 -0.01017 0.99081 D38 -3.12308 -0.00048 0.00000 -0.00747 -0.00749 -3.13057 Item Value Threshold Converged? Maximum Force 0.004209 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.047128 0.001800 NO RMS Displacement 0.009531 0.001200 NO Predicted change in Energy= 3.000763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010187 0.287598 -0.586819 2 6 0 2.124530 1.205687 -0.132333 3 6 0 0.880312 0.812780 0.519831 4 6 0 0.586491 -0.611400 0.641641 5 6 0 1.573105 -1.551571 0.114968 6 6 0 2.725206 -1.125974 -0.455650 7 1 0 3.946597 0.577106 -1.058353 8 1 0 2.316728 2.274897 -0.228993 9 1 0 1.349639 -2.612625 0.218424 10 1 0 3.468518 -1.828947 -0.832178 11 8 0 -1.462739 1.179288 -0.549763 12 8 0 -3.251957 -0.667132 -0.175771 13 16 0 -1.982229 -0.177524 -0.608347 14 6 0 -0.053565 1.755976 0.861638 15 1 0 0.050972 2.797812 0.581940 16 1 0 -0.878001 1.574465 1.541508 17 6 0 -0.628573 -1.058749 1.095293 18 1 0 -0.881234 -2.111397 1.106965 19 1 0 -1.247736 -0.491622 1.782651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354191 0.000000 3 C 2.457002 1.458688 0.000000 4 C 2.862100 2.503279 1.459266 0.000000 5 C 2.437263 2.822711 2.496804 1.461066 0.000000 6 C 1.447966 2.429401 2.848502 2.458238 1.354280 7 H 1.087668 2.138353 3.456633 3.948777 3.397265 8 H 2.135014 1.090639 2.182158 3.475980 3.913201 9 H 3.437605 3.911904 3.470520 2.183210 1.089254 10 H 2.179457 3.391916 3.937697 3.458416 2.136963 11 O 4.561091 3.611571 2.601586 2.970750 4.137126 12 O 6.347828 5.693501 4.444058 3.924914 4.914060 13 S 5.014082 4.359510 3.232279 2.889471 3.879638 14 C 3.693337 2.456602 1.370612 2.462223 3.760777 15 H 4.052669 2.710109 2.152212 3.451532 4.631640 16 H 4.615605 3.457301 2.171556 2.780738 4.220787 17 C 4.228798 3.770188 2.471945 1.371971 2.459939 18 H 4.875166 4.644731 3.463897 2.149589 2.705780 19 H 4.934722 4.233225 2.797278 2.163478 3.444097 6 7 8 9 10 6 C 0.000000 7 H 2.180717 0.000000 8 H 3.432806 2.495357 0.000000 9 H 2.134641 4.306824 5.002331 0.000000 10 H 1.090164 2.463494 4.304880 2.491498 0.000000 11 O 4.781420 5.466462 3.948117 4.783114 5.783298 12 O 6.001279 7.358414 6.298303 5.011488 6.851676 13 S 4.804458 5.993575 4.963799 4.208873 5.699820 14 C 4.214553 4.591012 2.660271 4.633290 5.303372 15 H 4.860476 4.774724 2.462661 5.575976 5.923365 16 H 4.925862 5.570525 3.719082 4.923886 6.009146 17 C 3.695643 5.314734 4.641307 2.663973 4.592876 18 H 4.052065 5.935032 5.590288 2.453065 4.770786 19 H 4.603983 6.016193 4.940217 3.700245 5.555972 11 12 13 14 15 11 O 0.000000 12 O 2.598160 0.000000 13 S 1.454042 1.427952 0.000000 14 C 2.076150 4.144561 3.101455 0.000000 15 H 2.488312 4.846577 3.795170 1.083781 0.000000 16 H 2.207147 3.689101 2.985073 1.083912 1.811171 17 C 2.900147 2.941277 2.347623 2.882345 3.949479 18 H 3.729812 3.058045 2.809688 3.962549 5.024440 19 H 2.877208 2.807690 2.520914 2.706660 3.734800 16 17 18 19 16 H 0.000000 17 C 2.682376 0.000000 18 H 3.711390 1.082608 0.000000 19 H 2.112717 1.085106 1.792915 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 3.010781 0.272280 -0.591856 2 6 0 2.130179 1.197649 -0.142339 3 6 0 0.884958 0.815117 0.514066 4 6 0 0.584431 -0.606782 0.645759 5 6 0 1.565786 -1.555202 0.124072 6 6 0 2.719158 -1.138992 -0.450886 7 1 0 3.947942 0.554108 -1.066540 8 1 0 2.327404 2.265249 -0.246382 9 1 0 1.337341 -2.614449 0.234897 10 1 0 3.458561 -1.848045 -0.823693 11 8 0 -1.457735 1.185814 -0.554869 12 8 0 -3.255338 -0.649399 -0.166218 13 16 0 -1.983846 -0.168829 -0.603718 14 6 0 -0.043894 1.765075 0.850800 15 1 0 0.065293 2.804506 0.564022 16 1 0 -0.868281 1.592087 1.532949 17 6 0 -0.632166 -1.045218 1.103981 18 1 0 -0.889889 -2.096530 1.123006 19 1 0 -1.247658 -0.470536 1.788354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0126512 0.6909369 0.5919949 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 337.3377762569 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation frozen TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003621 -0.000354 0.001412 Ang= 0.45 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) = -0.372799167536E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 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 0.000012308 -0.000041383 -0.000005798 2 6 -0.000036260 0.000006406 0.000031582 3 6 0.000113490 -0.000111252 -0.000042433 4 6 0.000094049 0.000041737 -0.000032645 5 6 -0.000031353 0.000007234 0.000024674 6 6 0.000023936 0.000030315 -0.000011208 7 1 -0.000000625 0.000000072 -0.000000536 8 1 0.000000113 -0.000000432 -0.000000540 9 1 -0.000000335 0.000000157 -0.000000876 10 1 -0.000000725 0.000000134 -0.000000540 11 8 0.000088965 0.000156272 0.000080401 12 8 -0.000008947 -0.000001817 0.000003202 13 16 0.000010004 -0.000137834 0.000014877 14 6 -0.000191403 0.000027550 -0.000095827 15 1 0.000014912 0.000018601 0.000013341 16 1 0.000012143 -0.000007911 0.000025876 17 6 -0.000113001 0.000019420 -0.000025266 18 1 0.000001593 -0.000001038 0.000003007 19 1 0.000011135 -0.000006229 0.000018707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191403 RMS 0.000054120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129208 RMS 0.000037835 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.05550 0.00612 0.00745 0.00878 0.01099 Eigenvalues --- 0.01546 0.01699 0.01978 0.02283 0.02298 Eigenvalues --- 0.02576 0.02685 0.02822 0.03040 0.03261 Eigenvalues --- 0.03602 0.06205 0.07637 0.07928 0.08896 Eigenvalues --- 0.09937 0.10373 0.10824 0.10944 0.11158 Eigenvalues --- 0.11256 0.13856 0.14823 0.15014 0.16411 Eigenvalues --- 0.19617 0.22447 0.25412 0.26238 0.26460 Eigenvalues --- 0.26652 0.27185 0.27436 0.27784 0.28047 Eigenvalues --- 0.30099 0.40408 0.41210 0.43044 0.45284 Eigenvalues --- 0.49108 0.61635 0.63841 0.66923 0.70861 Eigenvalues --- 0.91660 Eigenvectors required to have negative eigenvalues: R14 D28 D22 D30 D19 1 0.68369 0.30938 -0.27583 0.25343 -0.23365 R13 R15 A21 R9 R7 1 -0.17628 0.16468 0.15293 -0.13750 -0.12223 RFO step: Lambda0=7.959455433D-07 Lambda=-4.02931529D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096041 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55905 0.00003 0.00000 -0.00003 -0.00003 2.55902 R2 2.73626 -0.00002 0.00000 0.00007 0.00007 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75652 -0.00003 0.00000 0.00004 0.00004 2.75656 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75761 -0.00007 0.00000 0.00022 0.00022 2.75783 R7 2.59008 0.00010 0.00000 -0.00014 -0.00014 2.58995 R8 2.76101 -0.00003 0.00000 0.00008 0.00008 2.76109 R9 2.59265 0.00008 0.00000 -0.00023 -0.00023 2.59242 R10 2.55922 0.00003 0.00000 -0.00004 -0.00004 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.74774 0.00013 0.00000 -0.00019 -0.00019 2.74755 R14 3.92335 -0.00012 0.00000 0.00241 0.00241 3.92576 R15 4.17090 -0.00001 0.00000 0.00023 0.00023 4.17114 R16 2.69844 0.00001 0.00000 -0.00015 -0.00015 2.69829 R17 2.04805 0.00002 0.00000 0.00000 0.00000 2.04805 R18 2.04830 0.00000 0.00000 0.00001 0.00001 2.04831 R19 2.04583 0.00000 0.00000 -0.00003 -0.00003 2.04580 R20 2.05055 0.00000 0.00000 -0.00006 -0.00006 2.05049 A1 2.09756 0.00000 0.00000 0.00003 0.00003 2.09759 A2 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05846 0.00000 0.00000 -0.00004 -0.00004 2.05843 A4 2.12385 -0.00002 0.00000 0.00001 0.00001 2.12386 A5 2.11723 0.00001 0.00000 0.00002 0.00002 2.11725 A6 2.04205 0.00001 0.00000 -0.00003 -0.00003 2.04202 A7 2.06229 0.00002 0.00000 -0.00004 -0.00004 2.06226 A8 2.10286 0.00008 0.00000 0.00013 0.00013 2.10299 A9 2.11018 -0.00011 0.00000 -0.00003 -0.00003 2.11015 A10 2.05100 0.00001 0.00000 -0.00002 -0.00002 2.05097 A11 2.12251 -0.00006 0.00000 0.00001 0.00001 2.12252 A12 2.10298 0.00004 0.00000 0.00005 0.00005 2.10303 A13 2.12248 -0.00001 0.00000 0.00000 0.00000 2.12248 A14 2.04210 0.00001 0.00000 -0.00003 -0.00003 2.04208 A15 2.11843 0.00001 0.00000 0.00002 0.00002 2.11846 A16 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A17 2.05334 0.00000 0.00000 -0.00003 -0.00003 2.05331 A18 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A19 2.12831 -0.00008 0.00000 -0.00010 -0.00010 2.12821 A20 1.87538 -0.00006 0.00000 0.00070 0.00070 1.87608 A21 2.24647 0.00000 0.00000 0.00046 0.00046 2.24693 A22 1.67276 -0.00011 0.00000 0.00026 0.00026 1.67302 A23 2.13110 0.00003 0.00000 0.00012 0.00012 2.13122 A24 2.16450 -0.00002 0.00000 -0.00012 -0.00012 2.16438 A25 1.72849 0.00008 0.00000 0.00049 0.00049 1.72898 A26 1.97819 -0.00001 0.00000 0.00003 0.00003 1.97822 A27 2.12621 0.00000 0.00000 0.00016 0.00016 2.12637 A28 2.14645 -0.00001 0.00000 0.00019 0.00019 2.14663 A29 1.94785 0.00000 0.00000 0.00011 0.00011 1.94797 D1 0.02052 0.00000 0.00000 -0.00009 -0.00009 0.02043 D2 -3.13276 0.00000 0.00000 -0.00004 -0.00004 -3.13280 D3 -3.12312 0.00000 0.00000 -0.00006 -0.00006 -3.12318 D4 0.00679 0.00000 0.00000 -0.00001 -0.00001 0.00677 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13760 0.00000 0.00000 0.00000 0.00000 -3.13760 D7 -3.13478 0.00000 0.00000 -0.00003 -0.00003 -3.13481 D8 0.00596 0.00000 0.00000 -0.00002 -0.00002 0.00594 D9 -0.02965 -0.00001 0.00000 0.00013 0.00013 -0.02952 D10 -3.03810 0.00001 0.00000 -0.00038 -0.00038 -3.03848 D11 3.12314 -0.00001 0.00000 0.00008 0.00008 3.12323 D12 0.11470 0.00001 0.00000 -0.00042 -0.00042 0.11427 D13 0.01413 0.00001 0.00000 -0.00008 -0.00008 0.01405 D14 -3.00389 0.00001 0.00000 -0.00038 -0.00038 -3.00427 D15 3.02199 0.00000 0.00000 0.00044 0.00044 3.02243 D16 0.00397 0.00001 0.00000 0.00014 0.00014 0.00411 D17 1.92605 0.00004 0.00000 0.00029 0.00029 1.92635 D18 0.10201 0.00001 0.00000 -0.00051 -0.00051 0.10150 D19 -2.88281 0.00002 0.00000 -0.00072 -0.00072 -2.88353 D20 -1.07871 0.00005 0.00000 -0.00023 -0.00023 -1.07894 D21 -2.90275 0.00002 0.00000 -0.00103 -0.00103 -2.90378 D22 0.39561 0.00003 0.00000 -0.00124 -0.00124 0.39437 D23 0.01008 0.00000 0.00000 -0.00001 -0.00001 0.01007 D24 3.13210 0.00000 0.00000 0.00002 0.00002 3.13212 D25 3.02955 -0.00002 0.00000 0.00028 0.00028 3.02983 D26 -0.13161 -0.00001 0.00000 0.00032 0.00032 -0.13130 D27 3.04818 0.00000 0.00000 0.00011 0.00011 3.04829 D28 -0.49788 -0.00002 0.00000 0.00156 0.00156 -0.49632 D29 0.03379 0.00001 0.00000 -0.00019 -0.00019 0.03360 D30 2.77092 -0.00001 0.00000 0.00126 0.00126 2.77218 D31 -0.02019 0.00000 0.00000 0.00006 0.00006 -0.02013 D32 3.12229 0.00000 0.00000 0.00005 0.00005 3.12233 D33 -3.14136 -0.00001 0.00000 0.00002 0.00002 -3.14134 D34 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D35 1.81787 0.00000 0.00000 0.00223 0.00223 1.82010 D36 1.32984 0.00000 0.00000 0.00180 0.00180 1.33164 D37 0.99081 -0.00005 0.00000 -0.00201 -0.00201 0.98880 D38 -3.13057 -0.00003 0.00000 -0.00171 -0.00171 -3.13228 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004963 0.001800 NO RMS Displacement 0.000961 0.001200 YES Predicted change in Energy= 1.965130D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010055 0.287478 -0.587144 2 6 0 2.124601 1.205680 -0.132542 3 6 0 0.880419 0.812958 0.519851 4 6 0 0.586526 -0.611306 0.641891 5 6 0 1.573028 -1.551589 0.115095 6 6 0 2.725000 -1.126099 -0.455809 7 1 0 3.946399 0.576851 -1.058894 8 1 0 2.316880 2.274867 -0.229296 9 1 0 1.349514 -2.612618 0.218701 10 1 0 3.468198 -1.829124 -0.832460 11 8 0 -1.464249 1.179882 -0.549275 12 8 0 -3.251570 -0.669171 -0.178397 13 16 0 -1.982227 -0.177336 -0.609305 14 6 0 -0.053131 1.756168 0.862224 15 1 0 0.051648 2.798189 0.583310 16 1 0 -0.877749 1.574273 1.541783 17 6 0 -0.628234 -1.058507 1.096132 18 1 0 -0.881077 -2.111091 1.108141 19 1 0 -1.247776 -0.490837 1.782645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457013 1.458710 0.000000 4 C 2.862138 2.503370 1.459382 0.000000 5 C 2.437284 2.822780 2.496921 1.461106 0.000000 6 C 1.448001 2.429440 2.848567 2.458257 1.354257 7 H 1.087669 2.138341 3.456648 3.948815 3.397263 8 H 2.135008 1.090639 2.182159 3.476074 3.913270 9 H 3.437636 3.911973 3.470636 2.183229 1.089254 10 H 2.179468 3.391928 3.937758 3.458442 2.136950 11 O 4.562588 3.613056 2.602908 2.972020 4.138522 12 O 6.347457 5.693890 4.444952 3.925201 4.913405 13 S 5.013923 4.359595 3.232711 2.890037 3.879841 14 C 3.693349 2.456647 1.370540 2.462243 3.760831 15 H 4.052876 2.710288 2.152215 3.451693 4.631888 16 H 4.615537 3.457358 2.171428 2.780406 4.220516 17 C 4.228740 3.770183 2.471946 1.371847 2.459902 18 H 4.875248 4.644821 3.463960 2.149559 2.705885 19 H 4.934653 4.233088 2.797096 2.163445 3.444249 6 7 8 9 10 6 C 0.000000 7 H 2.180727 0.000000 8 H 3.432847 2.495360 0.000000 9 H 2.134634 4.306829 5.002400 0.000000 10 H 1.090162 2.463466 4.304890 2.491510 0.000000 11 O 4.782895 5.467949 3.949470 4.784360 5.784750 12 O 6.000427 7.357895 6.299016 5.010454 6.850443 13 S 4.804342 5.993291 4.963873 4.209120 5.699590 14 C 4.214580 4.591049 2.660342 4.633338 5.303398 15 H 4.860722 4.774962 2.462818 5.576220 5.923617 16 H 4.925665 5.570527 3.719302 4.923545 6.008942 17 C 3.695574 5.314678 4.641319 2.663950 4.592828 18 H 4.052153 5.935116 5.590375 2.453196 4.770915 19 H 4.604040 6.016125 4.940020 3.700512 5.556095 11 12 13 14 15 11 O 0.000000 12 O 2.598282 0.000000 13 S 1.453941 1.427871 0.000000 14 C 2.077423 4.146706 3.102458 0.000000 15 H 2.489901 4.849127 3.796409 1.083780 0.000000 16 H 2.207271 3.691489 2.985831 1.083918 1.811192 17 C 2.901150 2.942431 2.349102 2.882334 3.949599 18 H 3.730632 3.058358 2.810972 3.962532 5.024585 19 H 2.876806 2.809392 2.521731 2.706174 3.734247 16 17 18 19 16 H 0.000000 17 C 2.681864 0.000000 18 H 3.710790 1.082592 0.000000 19 H 2.111780 1.085072 1.792944 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 3.010567 0.271697 -0.592854 2 6 0 2.130394 1.197424 -0.143286 3 6 0 0.885356 0.815433 0.513828 4 6 0 0.584642 -0.606472 0.646315 5 6 0 1.565635 -1.555284 0.124549 6 6 0 2.718759 -1.139500 -0.451161 7 1 0 3.947557 0.553129 -1.068114 8 1 0 2.327786 2.264944 -0.247837 9 1 0 1.337061 -2.614444 0.235944 10 1 0 3.457866 -1.848809 -0.824061 11 8 0 -1.459213 1.186448 -0.554100 12 8 0 -3.255025 -0.651107 -0.167422 13 16 0 -1.983976 -0.168580 -0.603791 14 6 0 -0.042972 1.765619 0.851072 15 1 0 0.066489 2.805131 0.564695 16 1 0 -0.867367 1.592564 1.533203 17 6 0 -0.631566 -1.044473 1.105617 18 1 0 -0.889577 -2.095684 1.125406 19 1 0 -1.247181 -0.468955 1.789123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113975 0.6908474 0.5919408 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 337.3161229355 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation frozen TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 -0.000061 0.000008 Ang= 0.02 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) = -0.372778134783E-02 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9999 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 0.000000521 -0.000002539 -0.000000231 2 6 -0.000002247 0.000000119 0.000001806 3 6 0.000006232 -0.000006035 -0.000001040 4 6 0.000004992 0.000003633 -0.000003313 5 6 -0.000001892 0.000000537 0.000001643 6 6 0.000001534 0.000001868 -0.000000689 7 1 -0.000000021 0.000000019 -0.000000052 8 1 0.000000011 -0.000000047 -0.000000028 9 1 -0.000000017 -0.000000011 -0.000000039 10 1 -0.000000067 0.000000022 -0.000000023 11 8 0.000003103 0.000007039 0.000007467 12 8 0.000000172 -0.000000337 0.000000943 13 16 0.000004960 -0.000008004 0.000001284 14 6 -0.000010844 0.000002209 -0.000005809 15 1 0.000001247 0.000000257 -0.000000181 16 1 0.000001722 -0.000000002 0.000000959 17 6 -0.000009732 0.000001330 -0.000002739 18 1 -0.000000323 0.000000400 -0.000000528 19 1 0.000000649 -0.000000457 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010844 RMS 0.000003316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019422 RMS 0.000004561 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.05148 0.00525 0.00715 0.00878 0.01099 Eigenvalues --- 0.01544 0.01699 0.01976 0.02283 0.02298 Eigenvalues --- 0.02578 0.02689 0.02819 0.03040 0.03249 Eigenvalues --- 0.03598 0.06192 0.07637 0.07916 0.08895 Eigenvalues --- 0.09935 0.10373 0.10824 0.10944 0.11157 Eigenvalues --- 0.11256 0.13852 0.14823 0.15013 0.16411 Eigenvalues --- 0.19615 0.22444 0.25403 0.26238 0.26459 Eigenvalues --- 0.26650 0.27185 0.27436 0.27782 0.28047 Eigenvalues --- 0.30027 0.40408 0.41209 0.43030 0.45282 Eigenvalues --- 0.49107 0.61624 0.63841 0.66923 0.70860 Eigenvalues --- 0.91641 Eigenvectors required to have negative eigenvalues: R14 D28 D22 D30 D19 1 0.68774 0.30852 -0.27537 0.25271 -0.23552 R13 R15 A21 R9 R7 1 -0.17413 0.16948 0.15177 -0.13525 -0.12087 RFO step: Lambda0=6.135075753D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012405 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R8 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59242 0.00001 0.00000 -0.00001 -0.00001 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 R14 3.92576 -0.00001 0.00000 0.00028 0.00028 3.92604 R15 4.17114 0.00000 0.00000 -0.00003 -0.00003 4.17111 R16 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R20 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 -0.00001 0.00000 0.00001 0.00001 2.12252 A12 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.12821 -0.00001 0.00000 0.00002 0.00002 2.12823 A20 1.87608 -0.00001 0.00000 0.00016 0.00016 1.87625 A21 2.24693 0.00000 0.00000 0.00004 0.00004 2.24697 A22 1.67302 -0.00002 0.00000 0.00003 0.00003 1.67304 A23 2.13122 0.00000 0.00000 0.00000 0.00000 2.13121 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72898 0.00001 0.00000 0.00005 0.00005 1.72903 A26 1.97822 0.00000 0.00000 0.00001 0.00001 1.97823 A27 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A28 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A29 1.94797 0.00000 0.00000 0.00001 0.00001 1.94798 D1 0.02043 0.00000 0.00000 0.00000 0.00000 0.02043 D2 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D3 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12319 D4 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D5 0.00484 0.00000 0.00000 0.00001 0.00001 0.00484 D6 -3.13760 0.00000 0.00000 0.00001 0.00001 -3.13759 D7 -3.13481 0.00000 0.00000 0.00001 0.00001 -3.13481 D8 0.00594 0.00000 0.00000 0.00001 0.00001 0.00595 D9 -0.02952 0.00000 0.00000 -0.00001 -0.00001 -0.02953 D10 -3.03848 0.00000 0.00000 -0.00005 -0.00005 -3.03852 D11 3.12323 0.00000 0.00000 -0.00001 -0.00001 3.12322 D12 0.11427 0.00000 0.00000 -0.00005 -0.00005 0.11423 D13 0.01405 0.00000 0.00000 0.00002 0.00002 0.01407 D14 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D15 3.02243 0.00000 0.00000 0.00006 0.00006 3.02249 D16 0.00411 0.00000 0.00000 0.00004 0.00004 0.00416 D17 1.92635 0.00001 0.00000 0.00009 0.00009 1.92644 D18 0.10150 0.00000 0.00000 0.00001 0.00001 0.10151 D19 -2.88353 0.00000 0.00000 -0.00006 -0.00006 -2.88359 D20 -1.07894 0.00001 0.00000 0.00005 0.00005 -1.07888 D21 -2.90378 0.00001 0.00000 -0.00003 -0.00003 -2.90381 D22 0.39437 0.00000 0.00000 -0.00010 -0.00010 0.39427 D23 0.01007 0.00000 0.00000 -0.00002 -0.00002 0.01005 D24 3.13212 0.00000 0.00000 -0.00002 -0.00002 3.13211 D25 3.02983 0.00000 0.00000 0.00000 0.00000 3.02983 D26 -0.13130 0.00000 0.00000 0.00000 0.00000 -0.13129 D27 3.04829 0.00000 0.00000 0.00001 0.00001 3.04830 D28 -0.49632 0.00000 0.00000 0.00009 0.00009 -0.49622 D29 0.03360 0.00000 0.00000 -0.00001 -0.00001 0.03359 D30 2.77218 0.00000 0.00000 0.00007 0.00007 2.77225 D31 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D32 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D33 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D34 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D35 1.82010 0.00000 0.00000 0.00034 0.00034 1.82044 D36 1.33164 0.00000 0.00000 0.00024 0.00024 1.33188 D37 0.98880 -0.00001 0.00000 -0.00036 -0.00036 0.98844 D38 -3.13228 -0.00001 0.00000 -0.00034 -0.00034 -3.13262 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.290170D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0774 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2073 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0826 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.183 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9393 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6883 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3093 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1585 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4923 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.9025 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5122 -DE/DX = 0.0 ! ! A11 A(3,4,17) 121.6112 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.4948 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6093 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0023 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8245 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5296 -DE/DX = 0.0 ! ! A19 A(13,11,14) 121.9377 -DE/DX = 0.0 ! ! A20 A(13,11,16) 107.4917 -DE/DX = 0.0 ! ! A21 A(11,13,12) 128.7397 -DE/DX = 0.0 ! ! A22 A(3,14,11) 95.8568 -DE/DX = 0.0 ! ! A23 A(3,14,15) 122.1098 -DE/DX = 0.0 ! ! A24 A(3,14,16) 124.0097 -DE/DX = 0.0 ! ! A25 A(11,14,15) 99.0635 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3436 -DE/DX = 0.0 ! ! A27 A(4,17,18) 121.8321 -DE/DX = 0.0 ! ! A28 A(4,17,19) 122.9931 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6103 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1706 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.496 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.9453 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.3881 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.277 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7711 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.6115 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.3403 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6914 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -174.0918 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.9478 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 6.5474 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8049 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -172.1321 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 173.1727 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) 0.2357 -DE/DX = 0.0 ! ! D17 D(2,3,14,11) 110.3715 -DE/DX = 0.0 ! ! D18 D(2,3,14,15) 5.8156 -DE/DX = 0.0 ! ! D19 D(2,3,14,16) -165.2143 -DE/DX = 0.0 ! ! D20 D(4,3,14,11) -61.8185 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) -166.3744 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) 22.5956 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5767 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.4575 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) 173.5965 -DE/DX = 0.0 ! ! D26 D(17,4,5,9) -7.5227 -DE/DX = 0.0 ! ! D27 D(3,4,17,18) 174.6541 -DE/DX = 0.0 ! ! D28 D(3,4,17,19) -28.4368 -DE/DX = 0.0 ! ! D29 D(5,4,17,18) 1.925 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) 158.8341 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1535 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.8966 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.9854 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.0646 -DE/DX = 0.0 ! ! D35 D(14,11,13,12) 104.2843 -DE/DX = 0.0 ! ! D36 D(16,11,13,12) 76.2972 -DE/DX = 0.0 ! ! D37 D(13,11,14,3) 56.6542 -DE/DX = 0.0 ! ! D38 D(13,11,14,15) -179.4661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010055 0.287478 -0.587144 2 6 0 2.124601 1.205680 -0.132542 3 6 0 0.880419 0.812958 0.519851 4 6 0 0.586526 -0.611306 0.641891 5 6 0 1.573028 -1.551589 0.115095 6 6 0 2.725000 -1.126099 -0.455809 7 1 0 3.946399 0.576851 -1.058894 8 1 0 2.316880 2.274867 -0.229296 9 1 0 1.349514 -2.612618 0.218701 10 1 0 3.468198 -1.829124 -0.832460 11 8 0 -1.464249 1.179882 -0.549275 12 8 0 -3.251570 -0.669171 -0.178397 13 16 0 -1.982227 -0.177336 -0.609305 14 6 0 -0.053131 1.756168 0.862224 15 1 0 0.051648 2.798189 0.583310 16 1 0 -0.877749 1.574273 1.541783 17 6 0 -0.628234 -1.058507 1.096132 18 1 0 -0.881077 -2.111091 1.108141 19 1 0 -1.247776 -0.490837 1.782645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457013 1.458710 0.000000 4 C 2.862138 2.503370 1.459382 0.000000 5 C 2.437284 2.822780 2.496921 1.461106 0.000000 6 C 1.448001 2.429440 2.848567 2.458257 1.354257 7 H 1.087669 2.138341 3.456648 3.948815 3.397263 8 H 2.135008 1.090639 2.182159 3.476074 3.913270 9 H 3.437636 3.911973 3.470636 2.183229 1.089254 10 H 2.179468 3.391928 3.937758 3.458442 2.136950 11 O 4.562588 3.613056 2.602908 2.972020 4.138522 12 O 6.347457 5.693890 4.444952 3.925201 4.913405 13 S 5.013923 4.359595 3.232711 2.890037 3.879841 14 C 3.693349 2.456647 1.370540 2.462243 3.760831 15 H 4.052876 2.710288 2.152215 3.451693 4.631888 16 H 4.615537 3.457358 2.171428 2.780406 4.220516 17 C 4.228740 3.770183 2.471946 1.371847 2.459902 18 H 4.875248 4.644821 3.463960 2.149559 2.705885 19 H 4.934653 4.233088 2.797096 2.163445 3.444249 6 7 8 9 10 6 C 0.000000 7 H 2.180727 0.000000 8 H 3.432847 2.495360 0.000000 9 H 2.134634 4.306829 5.002400 0.000000 10 H 1.090162 2.463466 4.304890 2.491510 0.000000 11 O 4.782895 5.467949 3.949470 4.784360 5.784750 12 O 6.000427 7.357895 6.299016 5.010454 6.850443 13 S 4.804342 5.993291 4.963873 4.209120 5.699590 14 C 4.214580 4.591049 2.660342 4.633338 5.303398 15 H 4.860722 4.774962 2.462818 5.576220 5.923617 16 H 4.925665 5.570527 3.719302 4.923545 6.008942 17 C 3.695574 5.314678 4.641319 2.663950 4.592828 18 H 4.052153 5.935116 5.590375 2.453196 4.770915 19 H 4.604040 6.016125 4.940020 3.700512 5.556095 11 12 13 14 15 11 O 0.000000 12 O 2.598282 0.000000 13 S 1.453941 1.427871 0.000000 14 C 2.077423 4.146706 3.102458 0.000000 15 H 2.489901 4.849127 3.796409 1.083780 0.000000 16 H 2.207271 3.691489 2.985831 1.083918 1.811192 17 C 2.901150 2.942431 2.349102 2.882334 3.949599 18 H 3.730632 3.058358 2.810972 3.962532 5.024585 19 H 2.876806 2.809392 2.521731 2.706174 3.734247 16 17 18 19 16 H 0.000000 17 C 2.681864 0.000000 18 H 3.710790 1.082592 0.000000 19 H 2.111780 1.085072 1.792944 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 3.010567 0.271697 -0.592854 2 6 0 2.130394 1.197424 -0.143286 3 6 0 0.885356 0.815433 0.513828 4 6 0 0.584642 -0.606472 0.646315 5 6 0 1.565635 -1.555284 0.124549 6 6 0 2.718759 -1.139500 -0.451161 7 1 0 3.947557 0.553129 -1.068114 8 1 0 2.327786 2.264944 -0.247837 9 1 0 1.337061 -2.614444 0.235944 10 1 0 3.457866 -1.848809 -0.824061 11 8 0 -1.459213 1.186448 -0.554100 12 8 0 -3.255025 -0.651107 -0.167422 13 16 0 -1.983976 -0.168580 -0.603791 14 6 0 -0.042972 1.765619 0.851072 15 1 0 0.066489 2.805131 0.564695 16 1 0 -0.867367 1.592564 1.533203 17 6 0 -0.631566 -1.044473 1.105617 18 1 0 -0.889577 -2.095684 1.125406 19 1 0 -1.247181 -0.468955 1.789123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113975 0.6908474 0.5919408 ********************************************************************** 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 -- -1.16874 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28447 -0.16340 0.35598 0.19455 2 1PX -0.00475 -0.10053 0.04688 -0.03778 -0.05233 3 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 4 1PZ 0.00206 0.05061 -0.02434 0.01930 0.02719 5 2 C 1S 0.01234 0.31332 -0.14638 0.12574 0.39193 6 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02507 7 1PY -0.00487 -0.10196 0.05335 -0.09070 0.00508 8 1PZ 0.00258 0.01687 0.00183 -0.06991 0.01298 9 3 C 1S 0.04703 0.38665 -0.09382 -0.29621 0.27742 10 1PX -0.02075 0.01402 -0.05371 0.17129 0.05059 11 1PY -0.01161 -0.05882 0.02785 -0.02851 0.20613 12 1PZ 0.00198 -0.02347 0.01597 -0.07351 -0.03551 13 4 C 1S 0.06748 0.38693 -0.10603 -0.27090 -0.31983 14 1PX -0.02935 0.04238 -0.05035 0.15111 0.04395 15 1PY 0.00787 0.04435 0.00587 -0.07190 0.19086 16 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00615 17 5 C 1S 0.02044 0.31352 -0.15231 0.15302 -0.36895 18 1PX -0.01011 0.00934 -0.02580 0.16206 0.04617 19 1PY 0.00878 0.11234 -0.04612 0.01501 -0.01341 20 1PZ 0.00328 -0.00475 0.01081 -0.07968 -0.02225 21 6 C 1S 0.00815 0.29039 -0.16791 0.37551 -0.14889 22 1PX -0.00532 -0.08267 0.03733 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0.08744 0.17028 -0.11661 0.12764 24 1PZ 0.04252 -0.09417 -0.07206 -0.00368 0.02524 25 7 H 1S -0.12189 0.19839 0.04967 -0.12426 0.15278 26 8 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06185 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 28 10 H 1S 0.15553 0.17755 0.05646 0.11266 -0.16632 29 11 O 1S 0.05049 -0.04618 -0.03669 -0.41147 -0.30342 30 1PX 0.03125 0.04679 -0.00922 -0.08627 -0.05601 31 1PY 0.03600 0.02006 -0.03590 -0.24660 -0.16207 32 1PZ 0.03224 0.06667 -0.02040 -0.03959 0.01667 33 12 O 1S 0.06761 -0.04544 0.00981 -0.41216 -0.29638 34 1PX -0.00663 0.01564 -0.00520 0.19169 0.15645 35 1PY 0.00847 -0.01254 0.00732 0.05158 0.06849 36 1PZ -0.00957 0.02528 -0.01154 -0.04639 -0.07751 37 13 S 1S -0.03712 0.01418 0.00794 0.41395 0.31693 38 1PX -0.04397 0.04526 -0.00498 0.07479 0.00700 39 1PY 0.01865 -0.04692 0.01637 -0.03754 -0.00531 40 1PZ -0.01787 0.06678 -0.02189 0.00015 -0.04347 41 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 42 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 43 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 44 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 45 1D-2 0.00601 -0.00887 0.00420 -0.00764 -0.00220 46 14 C 1S 0.37824 0.26298 -0.15397 -0.11638 0.20961 47 1PX 0.01654 -0.09878 0.03094 0.14312 -0.11434 48 1PY 0.00057 0.04045 -0.18318 -0.06414 0.09306 49 1PZ -0.00078 0.05377 0.00328 -0.01968 0.09787 50 15 H 1S 0.17367 0.12866 -0.17568 -0.08339 0.13065 51 16 H 1S 0.16104 0.18874 -0.07485 -0.11660 0.17109 52 17 C 1S -0.32728 0.32719 -0.16772 0.10093 -0.24096 53 1PX -0.03949 -0.09165 0.07832 -0.16431 0.11444 54 1PY 0.00041 0.01057 0.15468 0.00905 0.03073 55 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 56 18 H 1S -0.14469 0.15787 -0.17706 0.06744 -0.15043 57 19 H 1S -0.12880 0.21035 -0.07592 0.10790 -0.17718 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.04183 -0.02305 -0.19246 -0.01160 -0.01723 2 1PX 0.32493 -0.00226 -0.13979 0.00299 0.14038 3 1PY 0.04235 0.31659 -0.03664 -0.02907 0.02785 4 1PZ -0.16628 0.00453 0.07112 -0.09382 -0.02214 5 2 C 1S 0.00205 0.07564 0.17456 0.00559 0.01401 6 1PX -0.00478 0.25132 0.03362 -0.08446 -0.05732 7 1PY 0.27969 0.06211 0.22375 0.04686 0.00828 8 1PZ 0.00073 -0.12402 -0.01624 -0.08629 0.08607 9 3 C 1S 0.09592 -0.01551 -0.21243 -0.01721 0.06750 10 1PX -0.11851 -0.18831 0.11583 -0.07687 0.14027 11 1PY 0.14140 -0.20251 -0.13187 -0.00399 -0.14854 12 1PZ 0.05577 0.10832 -0.04901 -0.23941 0.02317 13 4 C 1S 0.10299 -0.02736 0.21073 0.00373 0.03513 14 1PX -0.15024 -0.07587 -0.14924 -0.06066 0.17239 15 1PY -0.07304 0.27013 -0.03601 -0.01855 0.08695 16 1PZ 0.06405 0.05656 0.06075 -0.23562 0.05462 17 5 C 1S 0.00752 0.07970 -0.17719 -0.00426 0.00149 18 1PX -0.12527 0.20477 0.06594 -0.09697 -0.06554 19 1PY -0.25011 -0.18299 0.20865 0.02379 -0.07553 20 1PZ 0.05738 -0.09877 -0.03369 -0.08256 0.11033 21 6 C 1S 0.03269 -0.03113 0.18268 0.00428 -0.02843 22 1PX 0.27513 -0.12696 0.10998 0.00958 0.16897 23 1PY -0.18979 -0.27660 -0.12774 0.00343 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0.13370 0.05224 0.03698 0.10514 25 7 H 1S 0.09390 0.19811 -0.12679 0.12679 -0.08608 26 8 H 1S 0.04864 0.29749 -0.00163 -0.11612 0.09891 27 9 H 1S 0.05586 -0.28767 -0.01042 0.08340 0.13059 28 10 H 1S 0.10247 -0.16874 -0.14376 -0.08175 -0.11740 29 11 O 1S -0.16451 0.02509 0.01458 -0.00385 0.05784 30 1PX -0.19829 -0.01109 -0.20882 -0.02433 0.17637 31 1PY -0.20172 0.03687 0.17313 0.03477 -0.02626 32 1PZ 0.33171 -0.03084 0.28036 -0.05410 -0.05891 33 12 O 1S 0.08885 -0.02422 -0.14029 -0.00531 0.01099 34 1PX -0.13358 0.03730 0.13286 0.00412 0.10335 35 1PY 0.13592 0.01141 0.36547 0.06512 -0.26207 36 1PZ 0.40525 0.00896 0.15470 0.07323 -0.04527 37 13 S 1S -0.08460 -0.01279 -0.09970 -0.00940 0.04063 38 1PX 0.06162 -0.02727 -0.21433 -0.00936 0.10208 39 1PY 0.22065 -0.00727 0.14125 0.03336 -0.15836 40 1PZ 0.34471 0.01223 0.26330 0.04900 -0.03992 41 1D 0 0.02519 0.00339 0.01995 0.01325 -0.00744 42 1D+1 -0.00739 -0.00589 -0.02286 -0.00838 0.00143 43 1D-1 0.03561 -0.00642 0.02982 -0.00828 -0.01529 44 1D+2 -0.04120 0.00033 0.02527 0.00629 -0.00606 45 1D-2 -0.03919 -0.00125 -0.06340 -0.01591 0.05733 46 14 C 1S -0.02900 -0.02076 -0.01277 -0.02966 -0.03302 47 1PX -0.12111 0.11883 0.16008 0.17492 -0.02598 48 1PY 0.07111 -0.04010 -0.19328 0.42931 -0.11919 49 1PZ 0.10513 -0.05698 -0.09981 -0.26517 0.13861 50 15 H 1S 0.00421 -0.01014 -0.11658 0.35520 -0.13451 51 16 H 1S 0.11018 -0.09507 -0.11407 -0.27053 0.09134 52 17 C 1S -0.04931 0.01752 0.00554 0.03640 -0.03574 53 1PX -0.14356 -0.15053 0.23126 -0.02178 0.04189 54 1PY 0.00268 0.00557 0.08243 0.42865 0.35497 55 1PZ 0.06614 0.12166 -0.08421 0.12044 0.14599 56 18 H 1S -0.00230 0.02402 -0.09943 -0.26707 -0.26891 57 19 H 1S 0.08131 0.12171 -0.09429 0.22141 0.17228 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S -0.00074 0.02942 0.00120 0.01654 -0.00456 2 1PX 0.11171 0.29577 -0.13531 -0.05915 0.06692 3 1PY 0.17376 -0.04822 -0.01367 -0.28569 0.03157 4 1PZ 0.30568 -0.09930 -0.15155 0.10403 -0.00092 5 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0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821419 Mulliken charges: 1 1 C -0.221141 2 C -0.069775 3 C -0.142550 4 C 0.204510 5 C -0.259794 6 C -0.055103 7 H 0.154486 8 H 0.143322 9 H 0.160586 10 H 0.141272 11 O -0.638789 12 O -0.633179 13 S 1.198140 14 C -0.089150 15 H 0.147764 16 H 0.147590 17 C -0.543459 18 H 0.176690 19 H 0.178581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066656 2 C 0.073547 3 C -0.142550 4 C 0.204510 5 C -0.099208 6 C 0.086170 11 O -0.638789 12 O -0.633179 13 S 1.198140 14 C 0.206203 17 C -0.188188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8202 Y= 0.5582 Z= -0.3804 Tot= 2.8999 N-N= 3.373161229355D+02 E-N=-6.031490365035D+02 KE=-3.430472234036D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168740 -0.903630 2 O -1.101674 -1.079835 3 O -1.080564 -0.893075 4 O -1.018449 -1.014051 5 O -0.992431 -1.003333 6 O -0.905681 -0.908851 7 O -0.848905 -0.859794 8 O -0.775894 -0.777238 9 O -0.747677 -0.660435 10 O -0.716779 -0.679388 11 O -0.636857 -0.621374 12 O -0.613533 -0.578996 13 O -0.593756 -0.609626 14 O -0.561412 -0.453684 15 O -0.544897 -0.420780 16 O -0.540173 -0.425731 17 O -0.531517 -0.525536 18 O -0.518625 -0.427111 19 O -0.513117 -0.530803 20 O -0.496814 -0.469513 21 O -0.481655 -0.445770 22 O -0.457804 -0.442639 23 O -0.443673 -0.332511 24 O -0.436213 -0.436622 25 O -0.427617 -0.277550 26 O -0.401411 -0.384029 27 O -0.380388 -0.366194 28 O -0.343877 -0.288707 29 O -0.312835 -0.335554 30 V -0.038819 -0.289052 31 V -0.013124 -0.177987 32 V 0.022820 -0.163571 33 V 0.030636 -0.238950 34 V 0.040733 -0.195685 35 V 0.088663 -0.205842 36 V 0.100916 -0.068917 37 V 0.138644 -0.214490 38 V 0.140115 -0.210252 39 V 0.156067 -0.225793 40 V 0.165492 -0.197083 41 V 0.179586 -0.216216 42 V 0.185505 -0.207822 43 V 0.189863 -0.214368 44 V 0.203150 -0.217393 45 V 0.205690 -0.239005 46 V 0.209842 -0.244583 47 V 0.210877 -0.255881 48 V 0.212361 -0.238428 49 V 0.219696 -0.221969 50 V 0.221230 -0.212583 51 V 0.222688 -0.224490 52 V 0.234457 -0.256053 53 V 0.279212 -0.063812 54 V 0.288614 -0.119637 55 V 0.294508 -0.095717 56 V 0.299852 -0.102748 57 V 0.331059 -0.035809 Total kinetic energy from orbitals=-3.430472234036D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|JR3915|23-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,3.0100550656, 0.2874784991,-0.5871439672|C,2.1246005693,1.2056802284,-0.1325419233|C ,0.8804193494,0.8129581231,0.5198511376|C,0.5865257225,-0.6113061058,0 .6418912938|C,1.5730279758,-1.5515886595,0.1150954041|C,2.7249995984,- 1.1260992957,-0.4558090039|H,3.9463991987,0.5768512316,-1.0588936795|H ,2.3168803951,2.2748668327,-0.229295974|H,1.3495138061,-2.6126177202,0 .2187005134|H,3.4681975039,-1.8291238458,-0.8324601035|O,-1.4642486294 ,1.1798817477,-0.549274541|O,-3.2515704188,-0.6691714262,-0.1783972015 |S,-1.9822271776,-0.1773357019,-0.6093052832|C,-0.0531314894,1.7561675 297,0.8622242125|H,0.0516476187,2.7981888106,0.5833103394|H,-0.8777485 805,1.5742729321,1.5417827233|C,-0.6282339535,-1.0585073043,1.09613233 83|H,-0.8810773,-2.1110909342,1.1081414657|H,-1.2477762545,-0.49083694 14,1.7826452491||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD =2.324e-009|RMSF=3.316e-006|Dipole=1.1086736,0.2261059,-0.1462924|PG=C 01 [X(C8H8O2S1)]||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:46:56 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation frozen TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0100550656,0.2874784991,-0.5871439672 C,0,2.1246005693,1.2056802284,-0.1325419233 C,0,0.8804193494,0.8129581231,0.5198511376 C,0,0.5865257225,-0.6113061058,0.6418912938 C,0,1.5730279758,-1.5515886595,0.1150954041 C,0,2.7249995984,-1.1260992957,-0.4558090039 H,0,3.9463991987,0.5768512316,-1.0588936795 H,0,2.3168803951,2.2748668327,-0.229295974 H,0,1.3495138061,-2.6126177202,0.2187005134 H,0,3.4681975039,-1.8291238458,-0.8324601035 O,0,-1.4642486294,1.1798817477,-0.549274541 O,0,-3.2515704188,-0.6691714262,-0.1783972015 S,0,-1.9822271776,-0.1773357019,-0.6093052832 C,0,-0.0531314894,1.7561675297,0.8622242125 H,0,0.0516476187,2.7981888106,0.5833103394 H,0,-0.8777485805,1.5742729321,1.5417827233 C,0,-0.6282339535,-1.0585073043,1.0961323383 H,0,-0.8810773,-2.1110909342,1.1081414657 H,0,-1.2477762545,-0.4908369414,1.7826452491 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4539 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0774 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.2073 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4279 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0826 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0851 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.183 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8777 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9393 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6883 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3093 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9992 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1585 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.4923 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 120.9025 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5122 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 121.6112 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.4948 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6093 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0023 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3786 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8245 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6459 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5296 calculate D2E/DX2 analytically ! ! A19 A(13,11,14) 121.9377 calculate D2E/DX2 analytically ! ! A20 A(13,11,16) 107.4917 calculate D2E/DX2 analytically ! ! A21 A(11,13,12) 128.7397 calculate D2E/DX2 analytically ! ! A22 A(3,14,11) 95.8568 calculate D2E/DX2 analytically ! ! A23 A(3,14,15) 122.1098 calculate D2E/DX2 analytically ! ! A24 A(3,14,16) 124.0097 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 99.0635 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3436 calculate D2E/DX2 analytically ! ! A27 A(4,17,18) 121.8321 calculate D2E/DX2 analytically ! ! A28 A(4,17,19) 122.9931 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6103 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1706 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.496 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.9453 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3881 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.277 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7711 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.6115 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.3403 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.6914 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -174.0918 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 178.9478 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 6.5474 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8049 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) -172.1321 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 173.1727 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) 0.2357 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,11) 110.3715 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,15) 5.8156 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,16) -165.2143 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,11) -61.8185 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) -166.3744 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) 22.5956 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.5767 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.4575 calculate D2E/DX2 analytically ! ! D25 D(17,4,5,6) 173.5965 calculate D2E/DX2 analytically ! ! D26 D(17,4,5,9) -7.5227 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,18) 174.6541 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,19) -28.4368 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,18) 1.925 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) 158.8341 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1535 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.8966 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.9854 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.0646 calculate D2E/DX2 analytically ! ! D35 D(14,11,13,12) 104.2843 calculate D2E/DX2 analytically ! ! D36 D(16,11,13,12) 76.2972 calculate D2E/DX2 analytically ! ! D37 D(13,11,14,3) 56.6542 calculate D2E/DX2 analytically ! ! D38 D(13,11,14,15) -179.4661 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 3.010055 0.287478 -0.587144 2 6 0 2.124601 1.205680 -0.132542 3 6 0 0.880419 0.812958 0.519851 4 6 0 0.586526 -0.611306 0.641891 5 6 0 1.573028 -1.551589 0.115095 6 6 0 2.725000 -1.126099 -0.455809 7 1 0 3.946399 0.576851 -1.058894 8 1 0 2.316880 2.274867 -0.229296 9 1 0 1.349514 -2.612618 0.218701 10 1 0 3.468198 -1.829124 -0.832460 11 8 0 -1.464249 1.179882 -0.549275 12 8 0 -3.251570 -0.669171 -0.178397 13 16 0 -1.982227 -0.177336 -0.609305 14 6 0 -0.053131 1.756168 0.862224 15 1 0 0.051648 2.798189 0.583310 16 1 0 -0.877749 1.574273 1.541783 17 6 0 -0.628234 -1.058507 1.096132 18 1 0 -0.881077 -2.111091 1.108141 19 1 0 -1.247776 -0.490837 1.782645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457013 1.458710 0.000000 4 C 2.862138 2.503370 1.459382 0.000000 5 C 2.437284 2.822780 2.496921 1.461106 0.000000 6 C 1.448001 2.429440 2.848567 2.458257 1.354257 7 H 1.087669 2.138341 3.456648 3.948815 3.397263 8 H 2.135008 1.090639 2.182159 3.476074 3.913270 9 H 3.437636 3.911973 3.470636 2.183229 1.089254 10 H 2.179468 3.391928 3.937758 3.458442 2.136950 11 O 4.562588 3.613056 2.602908 2.972020 4.138522 12 O 6.347457 5.693890 4.444952 3.925201 4.913405 13 S 5.013923 4.359595 3.232711 2.890037 3.879841 14 C 3.693349 2.456647 1.370540 2.462243 3.760831 15 H 4.052876 2.710288 2.152215 3.451693 4.631888 16 H 4.615537 3.457358 2.171428 2.780406 4.220516 17 C 4.228740 3.770183 2.471946 1.371847 2.459902 18 H 4.875248 4.644821 3.463960 2.149559 2.705885 19 H 4.934653 4.233088 2.797096 2.163445 3.444249 6 7 8 9 10 6 C 0.000000 7 H 2.180727 0.000000 8 H 3.432847 2.495360 0.000000 9 H 2.134634 4.306829 5.002400 0.000000 10 H 1.090162 2.463466 4.304890 2.491510 0.000000 11 O 4.782895 5.467949 3.949470 4.784360 5.784750 12 O 6.000427 7.357895 6.299016 5.010454 6.850443 13 S 4.804342 5.993291 4.963873 4.209120 5.699590 14 C 4.214580 4.591049 2.660342 4.633338 5.303398 15 H 4.860722 4.774962 2.462818 5.576220 5.923617 16 H 4.925665 5.570527 3.719302 4.923545 6.008942 17 C 3.695574 5.314678 4.641319 2.663950 4.592828 18 H 4.052153 5.935116 5.590375 2.453196 4.770915 19 H 4.604040 6.016125 4.940020 3.700512 5.556095 11 12 13 14 15 11 O 0.000000 12 O 2.598282 0.000000 13 S 1.453941 1.427871 0.000000 14 C 2.077423 4.146706 3.102458 0.000000 15 H 2.489901 4.849127 3.796409 1.083780 0.000000 16 H 2.207271 3.691489 2.985831 1.083918 1.811192 17 C 2.901150 2.942431 2.349102 2.882334 3.949599 18 H 3.730632 3.058358 2.810972 3.962532 5.024585 19 H 2.876806 2.809392 2.521731 2.706174 3.734247 16 17 18 19 16 H 0.000000 17 C 2.681864 0.000000 18 H 3.710790 1.082592 0.000000 19 H 2.111780 1.085072 1.792944 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 3.010567 0.271697 -0.592854 2 6 0 2.130394 1.197424 -0.143286 3 6 0 0.885356 0.815433 0.513828 4 6 0 0.584642 -0.606472 0.646315 5 6 0 1.565635 -1.555284 0.124549 6 6 0 2.718759 -1.139500 -0.451161 7 1 0 3.947557 0.553129 -1.068114 8 1 0 2.327786 2.264944 -0.247837 9 1 0 1.337061 -2.614444 0.235944 10 1 0 3.457866 -1.848809 -0.824061 11 8 0 -1.459213 1.186448 -0.554100 12 8 0 -3.255025 -0.651107 -0.167422 13 16 0 -1.983976 -0.168580 -0.603791 14 6 0 -0.042972 1.765619 0.851072 15 1 0 0.066489 2.805131 0.564695 16 1 0 -0.867367 1.592564 1.533203 17 6 0 -0.631566 -1.044473 1.105617 18 1 0 -0.889577 -2.095684 1.125406 19 1 0 -1.247181 -0.468955 1.789123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113975 0.6908474 0.5919408 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.689147704546 0.513433344693 -1.120331864523 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 4.025861066498 2.262803649053 -0.270770940757 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 1.673081061979 1.540945017946 0.970994148137 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 1.104813244721 -1.146065995769 1.221359160275 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 2.958621711321 -2.939060322603 0.235362893488 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 5.137709585877 -2.153343572561 -0.852570842740 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 7.459801162810 1.045262101442 -2.018442355155 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 4.398878125674 4.280123446211 -0.468344484705 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 2.526678219233 -4.940582791291 0.445868876512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 6.534419249779 -3.493742959565 -1.557250382753 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 O11 Shell 11 SP 6 bf 29 - 32 -2.757513834329 2.242061983942 -1.047097681556 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 O12 Shell 12 SP 6 bf 33 - 36 -6.151105845982 -1.230413344153 -0.316381715121 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 S13 Shell 13 SPD 6 bf 37 - 45 -3.749171170292 -0.318569106788 -1.141000150040 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 C14 Shell 14 SP 6 bf 46 - 49 -0.081205965165 3.336535868956 1.608292373616 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 H15 Shell 15 S 6 bf 50 - 50 0.125646589814 5.300930123852 1.067119158021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.639086960011 3.009509313692 2.897334146793 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 C17 Shell 17 SP 6 bf 52 - 55 -1.193486997770 -1.973767473899 2.089313656281 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 H18 Shell 18 S 6 bf 56 - 56 -1.681057333570 -3.960268706730 2.126709381123 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 -2.356831358607 -0.886197032207 3.380951731565 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 337.3161229355 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation frozen TS.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) = -0.372778134647E-02 A.U. after 2 cycles NFock= 1 Conv=0.26D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28447 -0.16340 0.35598 0.19455 2 1PX -0.00475 -0.10053 0.04688 -0.03778 -0.05233 3 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 4 1PZ 0.00206 0.05061 -0.02434 0.01930 0.02719 5 2 C 1S 0.01234 0.31332 -0.14638 0.12574 0.39193 6 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02507 7 1PY -0.00487 -0.10196 0.05335 -0.09070 0.00508 8 1PZ 0.00258 0.01687 0.00183 -0.06991 0.01298 9 3 C 1S 0.04703 0.38665 -0.09382 -0.29621 0.27742 10 1PX -0.02075 0.01402 -0.05371 0.17129 0.05059 11 1PY -0.01161 -0.05882 0.02785 -0.02851 0.20613 12 1PZ 0.00198 -0.02347 0.01597 -0.07351 -0.03551 13 4 C 1S 0.06748 0.38693 -0.10603 -0.27090 -0.31983 14 1PX -0.02935 0.04238 -0.05035 0.15111 0.04395 15 1PY 0.00787 0.04435 0.00587 -0.07190 0.19086 16 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00615 17 5 C 1S 0.02044 0.31352 -0.15231 0.15302 -0.36895 18 1PX -0.01011 0.00934 -0.02580 0.16206 0.04617 19 1PY 0.00878 0.11234 -0.04612 0.01501 -0.01341 20 1PZ 0.00328 -0.00475 0.01081 -0.07968 -0.02225 21 6 C 1S 0.00815 0.29039 -0.16791 0.37551 -0.14889 22 1PX -0.00532 -0.08267 0.03733 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0.08744 0.17028 -0.11661 0.12764 24 1PZ 0.04252 -0.09417 -0.07206 -0.00368 0.02524 25 7 H 1S -0.12189 0.19839 0.04967 -0.12426 0.15278 26 8 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06185 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 28 10 H 1S 0.15553 0.17755 0.05646 0.11266 -0.16632 29 11 O 1S 0.05049 -0.04618 -0.03669 -0.41147 -0.30342 30 1PX 0.03125 0.04679 -0.00922 -0.08627 -0.05601 31 1PY 0.03600 0.02006 -0.03590 -0.24660 -0.16207 32 1PZ 0.03224 0.06667 -0.02040 -0.03959 0.01667 33 12 O 1S 0.06761 -0.04544 0.00981 -0.41216 -0.29638 34 1PX -0.00663 0.01564 -0.00520 0.19169 0.15645 35 1PY 0.00847 -0.01254 0.00732 0.05158 0.06849 36 1PZ -0.00957 0.02528 -0.01154 -0.04639 -0.07751 37 13 S 1S -0.03712 0.01418 0.00794 0.41395 0.31693 38 1PX -0.04397 0.04526 -0.00498 0.07479 0.00700 39 1PY 0.01865 -0.04692 0.01637 -0.03754 -0.00531 40 1PZ -0.01787 0.06678 -0.02189 0.00015 -0.04347 41 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 42 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 43 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 44 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 45 1D-2 0.00601 -0.00887 0.00420 -0.00764 -0.00220 46 14 C 1S 0.37824 0.26298 -0.15397 -0.11638 0.20961 47 1PX 0.01654 -0.09878 0.03094 0.14312 -0.11434 48 1PY 0.00057 0.04045 -0.18318 -0.06414 0.09306 49 1PZ -0.00078 0.05377 0.00328 -0.01968 0.09787 50 15 H 1S 0.17367 0.12866 -0.17568 -0.08339 0.13065 51 16 H 1S 0.16104 0.18874 -0.07485 -0.11660 0.17109 52 17 C 1S -0.32728 0.32719 -0.16772 0.10093 -0.24096 53 1PX -0.03949 -0.09165 0.07832 -0.16431 0.11444 54 1PY 0.00041 0.01057 0.15468 0.00905 0.03073 55 1PZ 0.01143 0.05288 -0.03179 0.01546 -0.11700 56 18 H 1S -0.14469 0.15787 -0.17706 0.06744 -0.15043 57 19 H 1S -0.12880 0.21035 -0.07592 0.10790 -0.17718 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.04183 -0.02305 -0.19246 -0.01160 -0.01723 2 1PX 0.32493 -0.00226 -0.13979 0.00299 0.14038 3 1PY 0.04235 0.31659 -0.03664 -0.02907 0.02785 4 1PZ -0.16628 0.00453 0.07112 -0.09382 -0.02214 5 2 C 1S 0.00205 0.07564 0.17456 0.00559 0.01401 6 1PX -0.00478 0.25132 0.03362 -0.08446 -0.05732 7 1PY 0.27969 0.06211 0.22375 0.04686 0.00828 8 1PZ 0.00073 -0.12402 -0.01624 -0.08629 0.08607 9 3 C 1S 0.09592 -0.01551 -0.21243 -0.01721 0.06750 10 1PX -0.11851 -0.18831 0.11583 -0.07687 0.14027 11 1PY 0.14140 -0.20251 -0.13187 -0.00399 -0.14854 12 1PZ 0.05577 0.10832 -0.04901 -0.23941 0.02317 13 4 C 1S 0.10299 -0.02736 0.21073 0.00373 0.03513 14 1PX -0.15024 -0.07587 -0.14924 -0.06066 0.17239 15 1PY -0.07304 0.27013 -0.03601 -0.01855 0.08695 16 1PZ 0.06405 0.05656 0.06075 -0.23562 0.05462 17 5 C 1S 0.00752 0.07970 -0.17719 -0.00426 0.00149 18 1PX -0.12527 0.20477 0.06594 -0.09697 -0.06554 19 1PY -0.25011 -0.18299 0.20865 0.02379 -0.07553 20 1PZ 0.05738 -0.09877 -0.03369 -0.08256 0.11033 21 6 C 1S 0.03269 -0.03113 0.18268 0.00428 -0.02843 22 1PX 0.27513 -0.12696 0.10998 0.00958 0.16897 23 1PY -0.18979 -0.27660 -0.12774 0.00343 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0.13370 0.05224 0.03698 0.10514 25 7 H 1S 0.09390 0.19811 -0.12679 0.12679 -0.08608 26 8 H 1S 0.04864 0.29749 -0.00163 -0.11612 0.09891 27 9 H 1S 0.05586 -0.28767 -0.01042 0.08340 0.13059 28 10 H 1S 0.10247 -0.16874 -0.14376 -0.08175 -0.11740 29 11 O 1S -0.16451 0.02509 0.01458 -0.00385 0.05784 30 1PX -0.19829 -0.01109 -0.20882 -0.02433 0.17637 31 1PY -0.20172 0.03687 0.17313 0.03477 -0.02626 32 1PZ 0.33171 -0.03084 0.28036 -0.05410 -0.05891 33 12 O 1S 0.08885 -0.02422 -0.14029 -0.00531 0.01099 34 1PX -0.13358 0.03730 0.13286 0.00412 0.10335 35 1PY 0.13592 0.01141 0.36547 0.06512 -0.26207 36 1PZ 0.40525 0.00896 0.15470 0.07323 -0.04527 37 13 S 1S -0.08460 -0.01279 -0.09970 -0.00940 0.04063 38 1PX 0.06162 -0.02727 -0.21433 -0.00936 0.10208 39 1PY 0.22065 -0.00727 0.14125 0.03336 -0.15836 40 1PZ 0.34471 0.01223 0.26330 0.04900 -0.03992 41 1D 0 0.02519 0.00339 0.01995 0.01325 -0.00744 42 1D+1 -0.00739 -0.00589 -0.02286 -0.00838 0.00143 43 1D-1 0.03561 -0.00642 0.02982 -0.00828 -0.01529 44 1D+2 -0.04120 0.00033 0.02527 0.00629 -0.00606 45 1D-2 -0.03919 -0.00125 -0.06340 -0.01591 0.05733 46 14 C 1S -0.02900 -0.02076 -0.01277 -0.02966 -0.03302 47 1PX -0.12111 0.11883 0.16008 0.17492 -0.02598 48 1PY 0.07111 -0.04010 -0.19328 0.42931 -0.11919 49 1PZ 0.10513 -0.05698 -0.09981 -0.26517 0.13861 50 15 H 1S 0.00421 -0.01014 -0.11658 0.35520 -0.13451 51 16 H 1S 0.11018 -0.09507 -0.11407 -0.27053 0.09134 52 17 C 1S -0.04931 0.01752 0.00554 0.03640 -0.03574 53 1PX -0.14356 -0.15053 0.23126 -0.02178 0.04189 54 1PY 0.00268 0.00557 0.08243 0.42865 0.35497 55 1PZ 0.06614 0.12166 -0.08421 0.12044 0.14599 56 18 H 1S -0.00230 0.02402 -0.09943 -0.26707 -0.26891 57 19 H 1S 0.08131 0.12171 -0.09429 0.22141 0.17228 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S -0.00074 0.02942 0.00120 0.01654 -0.00456 2 1PX 0.11171 0.29577 -0.13531 -0.05915 0.06692 3 1PY 0.17376 -0.04822 -0.01367 -0.28569 0.03157 4 1PZ 0.30568 -0.09930 -0.15155 0.10403 -0.00092 5 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0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821419 Mulliken charges: 1 1 C -0.221141 2 C -0.069775 3 C -0.142550 4 C 0.204510 5 C -0.259794 6 C -0.055103 7 H 0.154486 8 H 0.143322 9 H 0.160586 10 H 0.141272 11 O -0.638789 12 O -0.633179 13 S 1.198140 14 C -0.089150 15 H 0.147764 16 H 0.147590 17 C -0.543459 18 H 0.176690 19 H 0.178581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066656 2 C 0.073547 3 C -0.142550 4 C 0.204510 5 C -0.099208 6 C 0.086170 11 O -0.638789 12 O -0.633179 13 S 1.198140 14 C 0.206203 17 C -0.188188 APT charges: 1 1 C -0.438994 2 C 0.039188 3 C -0.430144 4 C 0.488913 5 C -0.407793 6 C 0.118587 7 H 0.201004 8 H 0.161256 9 H 0.183925 10 H 0.172897 11 O -0.536307 12 O -0.835899 13 S 1.399829 14 C 0.039392 15 H 0.185737 16 H 0.129410 17 C -0.885548 18 H 0.227716 19 H 0.186814 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237989 2 C 0.200443 3 C -0.430144 4 C 0.488913 5 C -0.223868 6 C 0.291483 11 O -0.536307 12 O -0.835899 13 S 1.399829 14 C 0.354539 17 C -0.471018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8202 Y= 0.5582 Z= -0.3804 Tot= 2.8999 N-N= 3.373161229355D+02 E-N=-6.031490365013D+02 KE=-3.430472234000D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168740 -0.903630 2 O -1.101674 -1.079835 3 O -1.080564 -0.893075 4 O -1.018449 -1.014051 5 O -0.992431 -1.003333 6 O -0.905681 -0.908851 7 O -0.848905 -0.859794 8 O -0.775894 -0.777238 9 O -0.747677 -0.660435 10 O -0.716779 -0.679388 11 O -0.636857 -0.621374 12 O -0.613533 -0.578996 13 O -0.593756 -0.609626 14 O -0.561412 -0.453684 15 O -0.544897 -0.420780 16 O -0.540173 -0.425731 17 O -0.531517 -0.525536 18 O -0.518625 -0.427111 19 O -0.513117 -0.530803 20 O -0.496814 -0.469513 21 O -0.481655 -0.445770 22 O -0.457804 -0.442639 23 O -0.443673 -0.332511 24 O -0.436213 -0.436622 25 O -0.427617 -0.277550 26 O -0.401411 -0.384029 27 O -0.380388 -0.366194 28 O -0.343877 -0.288707 29 O -0.312835 -0.335554 30 V -0.038819 -0.289052 31 V -0.013124 -0.177987 32 V 0.022820 -0.163571 33 V 0.030636 -0.238950 34 V 0.040733 -0.195685 35 V 0.088663 -0.205842 36 V 0.100916 -0.068917 37 V 0.138644 -0.214490 38 V 0.140115 -0.210252 39 V 0.156067 -0.225793 40 V 0.165492 -0.197083 41 V 0.179586 -0.216216 42 V 0.185505 -0.207822 43 V 0.189863 -0.214368 44 V 0.203150 -0.217393 45 V 0.205690 -0.239005 46 V 0.209842 -0.244583 47 V 0.210877 -0.255881 48 V 0.212361 -0.238428 49 V 0.219696 -0.221969 50 V 0.221230 -0.212583 51 V 0.222688 -0.224490 52 V 0.234457 -0.256053 53 V 0.279212 -0.063812 54 V 0.288614 -0.119637 55 V 0.294508 -0.095717 56 V 0.299852 -0.102748 57 V 0.331059 -0.035809 Total kinetic energy from orbitals=-3.430472234000D+01 Exact polarizability: 159.975 11.120 117.252 -17.455 0.061 47.190 Approx polarizability: 127.268 14.941 106.593 -18.812 -1.836 37.927 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 --- -351.7175 -1.4284 -0.4310 -0.1719 0.2609 0.5348 Low frequencies --- 1.2991 66.1112 96.0094 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2621716 37.4231906 41.2745552 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 -- -351.7175 66.1112 96.0094 Red. masses -- 7.2553 7.5123 5.8484 Frc consts -- 0.5288 0.0193 0.0318 IR Inten -- 33.3544 3.0379 0.9196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.16 0.06 0.21 0.11 -0.02 0.03 2 6 -0.05 -0.01 0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 3 6 -0.02 -0.06 -0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 4 6 0.00 0.02 -0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 5 6 -0.02 0.02 0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 6 6 0.01 0.02 0.01 0.11 0.05 0.03 0.22 -0.02 0.22 7 1 0.00 0.03 0.05 0.23 0.09 0.38 0.11 0.00 0.04 8 1 -0.05 -0.01 0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 1 0.00 0.00 0.03 0.14 0.08 0.04 0.34 -0.01 0.43 11 8 0.23 0.06 0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 12 8 0.02 0.05 0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 13 16 0.12 -0.04 0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 14 6 -0.31 -0.10 -0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 15 1 -0.39 -0.14 -0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 16 1 0.02 -0.04 0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 17 6 -0.20 0.08 -0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 18 1 -0.14 0.06 -0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 19 1 0.04 -0.06 0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7764 158.3422 218.2927 Red. masses -- 4.9989 13.1324 5.5487 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9397 6.9537 38.8364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.07 -0.16 -0.09 -0.05 0.04 0.03 0.02 0.10 2 6 -0.17 0.01 -0.11 -0.11 -0.04 -0.02 -0.06 -0.03 0.03 3 6 -0.06 -0.06 0.06 -0.11 -0.03 -0.01 -0.09 -0.09 -0.07 4 6 0.03 -0.08 0.08 -0.10 -0.04 -0.05 0.05 -0.10 0.06 5 6 0.13 -0.02 0.16 -0.07 -0.05 0.03 0.03 -0.05 -0.09 6 6 0.04 0.05 0.04 -0.05 -0.05 0.08 0.02 0.01 -0.06 7 1 -0.24 0.12 -0.33 -0.08 -0.04 0.04 0.08 0.08 0.25 8 1 -0.29 0.02 -0.22 -0.12 -0.04 -0.06 -0.09 -0.02 0.07 9 1 0.27 -0.04 0.32 -0.07 -0.05 0.05 0.03 -0.06 -0.21 10 1 0.11 0.09 0.08 0.00 -0.05 0.16 0.01 0.05 -0.16 11 8 0.16 -0.04 -0.10 -0.12 0.22 -0.12 -0.04 0.13 -0.09 12 8 -0.03 0.25 0.04 0.47 -0.23 0.49 0.04 0.00 -0.08 13 16 0.03 0.01 -0.06 0.11 0.14 -0.18 0.01 0.13 0.06 14 6 -0.07 -0.10 0.12 -0.07 -0.03 0.05 -0.18 -0.11 -0.22 15 1 -0.11 -0.09 0.17 -0.04 -0.01 0.13 -0.22 -0.13 -0.33 16 1 -0.06 -0.16 0.12 -0.11 -0.06 0.00 -0.12 -0.06 -0.13 17 6 0.03 -0.14 0.02 -0.11 -0.04 -0.13 0.18 -0.13 0.32 18 1 0.07 -0.15 -0.02 -0.16 -0.04 -0.20 0.18 -0.13 0.37 19 1 -0.06 -0.17 -0.05 -0.17 -0.08 -0.15 0.15 -0.08 0.22 7 8 9 A A A Frequencies -- 239.2818 291.8220 304.0026 Red. masses -- 3.7029 10.5434 10.8920 Frc consts -- 0.1249 0.5290 0.5931 IR Inten -- 8.2969 42.1345 109.5380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.12 0.05 -0.02 0.06 0.04 0.02 0.04 2 6 0.12 -0.01 0.19 0.03 0.00 -0.01 -0.01 0.03 -0.07 3 6 0.08 -0.01 0.12 0.01 0.02 -0.06 0.04 0.01 -0.02 4 6 0.09 0.00 0.13 0.05 0.02 0.06 0.01 0.03 0.03 5 6 0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 0.02 -0.05 6 6 -0.04 -0.01 -0.15 -0.03 -0.01 -0.06 -0.01 0.02 0.01 7 1 -0.10 0.00 -0.25 0.12 -0.03 0.18 0.08 0.00 0.11 8 1 0.24 -0.01 0.42 0.07 0.00 0.03 -0.05 0.03 -0.16 9 1 0.22 0.00 0.38 -0.04 0.00 -0.05 -0.10 0.03 -0.16 10 1 -0.13 -0.01 -0.33 -0.10 -0.02 -0.19 -0.02 0.02 0.00 11 8 -0.05 0.03 -0.01 -0.26 0.00 0.39 0.47 -0.19 0.20 12 8 -0.02 -0.06 0.03 0.00 0.31 0.11 0.01 -0.22 0.09 13 16 -0.08 0.04 -0.04 0.08 -0.16 -0.30 -0.25 0.13 -0.20 14 6 -0.03 -0.02 -0.14 -0.07 -0.05 -0.06 -0.05 -0.07 0.01 15 1 -0.06 -0.05 -0.28 -0.23 -0.06 -0.18 -0.19 -0.07 -0.04 16 1 -0.06 0.05 -0.14 0.05 -0.10 0.09 0.14 -0.14 0.24 17 6 0.00 0.00 -0.08 0.09 0.06 0.19 0.05 0.12 0.18 18 1 0.00 0.00 -0.16 0.11 0.08 0.43 -0.03 0.15 0.34 19 1 -0.06 -0.04 -0.11 0.02 0.23 -0.03 0.02 0.30 -0.02 10 11 12 A A A Frequencies -- 348.0549 419.6476 436.5596 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6141 4.4541 8.3212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.03 -0.10 0.08 0.07 0.05 0.13 2 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 3 6 -0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.14 4 6 -0.05 0.01 0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 5 6 -0.03 0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 6 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 7 1 -0.01 0.01 0.05 0.14 -0.16 0.24 0.24 0.07 0.47 8 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 9 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 10 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 11 8 0.05 -0.04 0.10 0.01 0.00 -0.03 0.02 -0.01 0.00 12 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 13 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 14 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 0.09 0.01 0.03 15 1 0.29 0.14 -0.30 -0.36 0.04 0.22 0.20 0.02 0.09 16 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 0.11 0.07 0.06 17 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 18 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 19 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.15 -0.11 13 14 15 A A A Frequencies -- 448.2685 489.3986 558.2150 Red. masses -- 2.8239 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6062 0.5127 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.08 0.17 0.08 -0.11 -0.24 0.08 0.12 2 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 0.03 0.35 -0.02 3 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 0.16 -0.02 -0.06 4 6 0.09 -0.02 0.22 -0.18 0.02 0.08 0.15 -0.05 -0.05 5 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 -0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 -0.12 0.16 0.08 -0.25 0.04 0.13 7 1 0.08 0.03 0.12 0.18 -0.08 -0.14 -0.18 -0.17 0.07 8 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 0.01 0.33 -0.05 9 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 -0.13 -0.31 0.00 10 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 -0.10 0.22 0.05 11 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 -0.01 0.01 12 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 14 6 0.03 -0.03 -0.02 0.08 -0.20 -0.04 0.12 -0.08 -0.09 15 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 0.07 -0.09 -0.12 16 1 0.07 0.08 0.05 0.15 -0.41 0.00 0.14 -0.10 -0.08 17 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 0.15 0.00 -0.09 18 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 0.13 0.00 -0.11 19 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 0.15 0.01 -0.10 16 17 18 A A A Frequencies -- 707.5701 712.6931 747.4898 Red. masses -- 1.4238 1.7238 1.1258 Frc consts -- 0.4200 0.5159 0.3706 IR Inten -- 21.3429 0.7235 7.5387 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 2 6 0.01 0.00 -0.02 0.02 0.00 0.03 0.01 0.00 0.01 3 6 0.05 0.01 0.11 -0.07 0.00 -0.13 0.02 0.01 0.05 4 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 -0.03 0.00 -0.05 5 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 0.01 7 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 8 1 -0.17 0.00 -0.37 0.04 0.00 0.09 -0.05 0.00 -0.10 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 10 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 -0.05 0.00 -0.09 11 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 15 1 0.31 0.08 0.43 0.23 0.11 0.45 -0.15 -0.05 -0.24 16 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 0.13 0.04 0.18 17 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 18 1 0.05 -0.02 0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 19 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 -0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7913 822.3782 855.4555 Red. masses -- 1.2854 5.2321 2.8850 Frc consts -- 0.5015 2.0848 1.2439 IR Inten -- 51.7119 5.3803 28.6369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 2 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 4 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 5 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 6 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 7 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 8 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 11 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 13 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 14 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 15 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 16 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 17 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 18 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 19 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 22 23 24 A A A Frequencies -- 893.3498 897.8435 945.4761 Red. masses -- 4.4534 1.6008 1.5382 Frc consts -- 2.0941 0.7603 0.8102 IR Inten -- 84.2812 16.3517 6.3022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 -0.04 0.00 -0.06 0.04 0.02 0.00 2 6 0.06 0.09 -0.07 -0.04 0.00 -0.07 0.03 0.04 -0.05 3 6 0.04 0.06 0.05 0.03 0.00 0.06 -0.02 0.00 0.01 4 6 -0.02 -0.05 0.00 -0.04 0.01 -0.08 -0.03 0.02 -0.02 5 6 0.06 -0.12 0.03 0.04 0.04 0.11 0.02 -0.10 -0.03 6 6 0.04 -0.01 0.00 0.03 0.00 0.07 0.03 -0.02 0.01 7 1 0.21 -0.10 0.26 0.16 -0.01 0.32 0.01 -0.03 -0.11 8 1 0.25 0.07 0.09 0.22 0.00 0.42 0.10 0.04 0.12 9 1 -0.03 -0.13 -0.33 -0.31 0.04 -0.53 0.08 -0.09 0.02 10 1 0.08 0.06 -0.08 -0.20 -0.03 -0.33 0.02 0.06 -0.18 11 8 0.10 0.29 -0.03 -0.02 -0.05 0.01 -0.01 -0.02 0.00 12 8 -0.19 -0.09 0.06 0.04 0.02 -0.01 0.01 0.01 0.00 13 16 0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 0.01 0.00 14 6 -0.06 0.11 0.02 0.00 -0.03 0.00 -0.06 -0.04 0.06 15 1 0.05 0.17 0.30 0.03 -0.06 -0.10 0.23 -0.12 -0.20 16 1 0.05 0.10 0.16 -0.08 0.04 -0.08 -0.17 0.38 -0.02 17 6 -0.10 -0.07 0.04 0.02 -0.01 0.00 -0.05 0.11 0.05 18 1 -0.03 -0.09 0.35 -0.10 0.02 -0.02 0.42 -0.05 -0.18 19 1 0.14 -0.12 0.31 0.15 0.07 0.06 -0.46 -0.40 0.05 25 26 27 A A A Frequencies -- 955.6372 962.5820 985.6931 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0110 1.4702 3.7755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.05 0.02 0.00 0.07 0.06 0.00 0.12 2 6 -0.03 -0.08 0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 3 6 0.03 0.01 0.01 0.03 0.01 0.04 0.01 0.00 0.02 4 6 -0.03 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 5 6 0.04 -0.08 0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 6 6 0.00 0.02 -0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 7 1 0.10 0.15 0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 8 1 -0.21 -0.06 -0.17 0.23 -0.03 0.55 0.13 -0.01 0.28 9 1 -0.04 -0.08 -0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 1 0.10 0.11 0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 11 8 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 12 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.06 0.06 -0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 15 1 -0.34 0.14 0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 16 1 0.21 -0.45 0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 17 6 -0.02 0.08 0.03 0.00 0.01 0.00 -0.01 0.01 0.00 18 1 0.30 -0.04 -0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 19 1 -0.26 -0.27 0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5350 1058.0371 1106.3686 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.5058 19.8622 4.0103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 0.13 -0.05 2 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 -0.03 0.01 4 6 0.02 0.00 0.04 0.00 0.00 0.01 -0.01 0.04 0.01 5 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 7 1 0.01 -0.02 0.00 -0.01 0.04 0.02 0.04 0.34 -0.02 8 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 -0.49 0.18 0.27 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 -0.53 0.07 0.28 10 1 0.01 0.02 -0.03 0.00 0.01 0.00 -0.07 -0.29 0.03 11 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 12 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 -0.01 0.00 0.00 13 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 -0.01 0.02 -0.01 0.08 0.01 0.09 0.01 0.01 -0.01 15 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 -0.05 0.02 0.02 16 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 0.02 -0.05 -0.01 17 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 -0.02 -0.01 18 1 0.31 -0.08 0.54 0.11 -0.02 0.13 -0.05 0.00 0.05 19 1 0.43 -0.20 0.55 0.11 -0.06 0.15 0.06 0.02 0.02 31 32 33 A A A Frequencies -- 1166.9200 1178.5311 1194.4458 Red. masses -- 1.3700 11.5476 1.0587 Frc consts -- 1.0992 9.4499 0.8900 IR Inten -- 11.9887 266.7637 1.8192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 0.01 0.01 3 6 0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 0.03 -0.01 4 6 -0.02 0.08 0.02 0.01 -0.02 -0.01 0.01 -0.04 -0.01 5 6 -0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.13 0.53 0.07 0.05 -0.21 -0.02 -0.14 0.63 0.08 8 1 0.28 -0.13 -0.15 -0.18 0.07 0.10 0.27 -0.05 -0.14 9 1 -0.29 0.02 0.15 0.11 -0.02 -0.06 0.24 -0.08 -0.12 10 1 0.34 0.45 -0.17 -0.13 -0.19 0.07 -0.36 -0.48 0.18 11 8 0.00 0.01 0.00 0.11 0.30 0.01 0.00 0.00 0.00 12 8 0.02 0.01 -0.01 0.47 0.18 -0.16 0.00 0.00 0.00 13 16 -0.01 -0.01 0.00 -0.29 -0.24 0.07 0.00 0.00 0.00 14 6 0.00 -0.05 0.01 0.04 0.05 0.06 -0.01 0.00 0.00 15 1 0.16 -0.07 -0.08 -0.18 0.02 -0.14 0.03 0.00 -0.01 16 1 -0.02 0.05 -0.01 -0.19 -0.09 -0.24 0.00 0.04 0.01 17 6 -0.01 -0.05 0.00 0.01 0.00 0.04 0.00 0.01 0.00 18 1 -0.18 0.01 0.07 0.03 -0.01 -0.25 0.02 -0.01 0.00 19 1 0.04 0.05 -0.01 -0.11 0.12 -0.20 -0.03 -0.03 0.01 34 35 36 A A A Frequencies -- 1271.4432 1301.9233 1322.5841 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0049 27.1096 23.0326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.06 0.01 2 6 0.00 -0.03 0.00 -0.03 -0.03 0.02 0.04 0.00 -0.02 3 6 0.06 0.07 -0.04 0.03 0.04 -0.02 0.04 -0.03 -0.02 4 6 -0.04 0.10 0.03 0.05 0.03 -0.02 0.03 -0.06 -0.02 5 6 -0.01 -0.03 0.01 0.03 -0.02 -0.01 -0.02 0.04 0.01 6 6 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.02 0.02 0.01 7 1 -0.03 0.08 0.02 0.02 -0.16 -0.01 -0.08 0.23 0.04 8 1 -0.57 0.11 0.29 -0.12 0.00 0.06 -0.21 0.05 0.11 9 1 0.60 -0.19 -0.30 -0.06 0.01 0.03 -0.07 0.05 0.04 10 1 0.05 0.05 -0.03 -0.13 -0.15 0.06 0.08 0.14 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 15 1 0.10 -0.04 -0.03 0.15 -0.04 -0.09 -0.52 0.14 0.33 16 1 -0.01 0.08 0.01 0.01 -0.09 -0.01 -0.12 0.61 -0.01 17 6 -0.01 -0.03 0.00 0.03 0.00 -0.01 0.02 0.02 0.00 18 1 -0.05 -0.01 0.00 -0.57 0.16 0.36 -0.10 0.04 0.07 19 1 0.11 0.13 -0.01 -0.33 -0.51 0.10 -0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6760 1382.1735 1448.0938 Red. masses -- 1.9049 1.9546 6.5209 Frc consts -- 2.0749 2.2001 8.0566 IR Inten -- 7.2016 14.5356 16.7472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.04 0.14 -0.02 0.07 0.18 -0.03 2 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 -0.22 -0.06 0.12 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 0.25 0.28 -0.12 4 6 -0.04 0.09 0.03 -0.04 0.09 0.02 0.11 -0.35 -0.06 5 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 -0.18 0.15 0.09 6 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 0.15 -0.39 -0.08 8 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 0.02 -0.05 -0.02 9 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 0.07 0.02 -0.04 10 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 0.29 0.25 -0.14 11 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 -0.05 -0.01 0.02 15 1 -0.27 0.03 0.20 -0.29 0.03 0.17 0.22 -0.02 -0.09 16 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 -0.02 0.12 0.02 17 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 -0.05 0.02 0.03 18 1 0.11 -0.07 -0.09 -0.24 0.10 0.15 0.22 -0.09 -0.10 19 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 -0.06 -0.04 0.00 40 41 42 A A A Frequencies -- 1572.6967 1651.0768 1658.7936 Red. masses -- 8.3352 9.6259 9.8552 Frc consts -- 12.1467 15.4605 15.9772 IR Inten -- 140.3464 98.4574 18.0902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 2 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 4 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 5 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 6 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 -0.35 -0.24 0.17 7 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 8 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.03 10 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 11 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 15 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 16 1 0.22 0.06 0.05 0.19 0.07 -0.08 -0.06 -0.02 0.03 17 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 -0.18 -0.06 0.08 18 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 19 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2700 2707.7497 2709.9291 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6872 34.7995 63.6216 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 9 1 -0.04 0.18 0.02 0.00 -0.01 0.00 0.01 0.05 -0.01 10 1 0.02 0.27 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 -0.01 -0.01 0.01 15 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 0.09 -0.02 16 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 0.08 0.01 -0.07 17 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.07 0.04 18 1 0.00 0.02 0.00 0.02 0.08 0.00 -0.16 -0.52 0.03 19 1 0.02 0.01 0.01 -0.07 0.06 0.07 0.49 -0.40 -0.53 46 47 48 A A A Frequencies -- 2743.8979 2746.8371 2756.4956 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5630 50.2010 71.8261 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 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 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 6 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 7 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 8 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 16 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 19 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2201 2765.5651 2776.0074 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1300 209.4621 111.9916 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 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 0.00 0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 7 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 8 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 0.07 0.70 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 16 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 17 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 18 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 19 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 897.257362612.358793048.85434 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00494 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01140 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76793 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.07 227.82 314.07 (Kelvin) 344.27 419.87 437.39 500.77 603.78 628.11 644.96 704.13 803.15 1018.03 1025.41 1075.47 1170.86 1183.22 1230.81 1285.33 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.28 1591.82 1678.94 1695.64 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.76 2375.53 2386.63 2495.22 3895.84 3898.98 3947.85 3952.08 3965.98 3972.77 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856571D-44 -44.067237 -101.468563 Total V=0 0.399952D+17 16.602008 38.227537 Vib (Bot) 0.104559D-57 -57.980641 -133.505359 Vib (Bot) 1 0.312124D+01 0.494327 1.138229 Vib (Bot) 2 0.213920D+01 0.330251 0.760431 Vib (Bot) 3 0.190123D+01 0.279034 0.642500 Vib (Bot) 4 0.127741D+01 0.106331 0.244836 Vib (Bot) 5 0.906786D+00 -0.042495 -0.097849 Vib (Bot) 6 0.819724D+00 -0.086333 -0.198788 Vib (Bot) 7 0.654656D+00 -0.183987 -0.423646 Vib (Bot) 8 0.624160D+00 -0.204704 -0.471349 Vib (Bot) 9 0.530755D+00 -0.275106 -0.633454 Vib (Bot) 10 0.418534D+00 -0.378270 -0.870998 Vib (Bot) 11 0.397067D+00 -0.401136 -0.923649 Vib (Bot) 12 0.383092D+00 -0.416697 -0.959480 Vib (Bot) 13 0.338973D+00 -0.469835 -1.081834 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276861 Vib (V=0) 0.488208D+03 2.688604 6.190741 Vib (V=0) 1 0.366103D+01 0.563603 1.297745 Vib (V=0) 2 0.269685D+01 0.430857 0.992086 Vib (V=0) 3 0.246588D+01 0.391971 0.902547 Vib (V=0) 4 0.187178D+01 0.272255 0.626890 Vib (V=0) 5 0.153550D+01 0.186250 0.428856 Vib (V=0) 6 0.146018D+01 0.164407 0.378560 Vib (V=0) 7 0.132376D+01 0.121808 0.280473 Vib (V=0) 8 0.129973D+01 0.113855 0.262160 Vib (V=0) 9 0.122918D+01 0.089615 0.206346 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113848D+01 0.056327 0.129698 Vib (V=0) 12 0.112989D+01 0.053036 0.122119 Vib (V=0) 13 0.110407D+01 0.042997 0.099005 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956951D+06 5.980890 13.771507 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000521 -0.000002538 -0.000000230 2 6 -0.000002247 0.000000119 0.000001806 3 6 0.000006232 -0.000006036 -0.000001039 4 6 0.000004993 0.000003633 -0.000003312 5 6 -0.000001892 0.000000537 0.000001642 6 6 0.000001535 0.000001868 -0.000000688 7 1 -0.000000020 0.000000019 -0.000000051 8 1 0.000000011 -0.000000047 -0.000000028 9 1 -0.000000017 -0.000000011 -0.000000039 10 1 -0.000000067 0.000000022 -0.000000023 11 8 0.000003102 0.000007039 0.000007468 12 8 0.000000172 -0.000000338 0.000000943 13 16 0.000004962 -0.000008004 0.000001283 14 6 -0.000010845 0.000002209 -0.000005810 15 1 0.000001246 0.000000257 -0.000000181 16 1 0.000001722 -0.000000002 0.000000959 17 6 -0.000009734 0.000001331 -0.000002740 18 1 -0.000000323 0.000000400 -0.000000528 19 1 0.000000649 -0.000000457 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010845 RMS 0.000003317 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019424 RMS 0.000004562 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 --- -0.04663 0.00553 0.00702 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01967 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03492 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09863 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19370 0.22338 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27429 0.27738 0.28040 Eigenvalues --- 0.30876 0.40265 0.41083 0.43439 0.45176 Eigenvalues --- 0.49209 0.62194 0.64062 0.67296 0.70976 Eigenvalues --- 0.92274 Eigenvectors required to have negative eigenvalues: R14 D28 D22 D30 D19 1 0.69493 0.31196 -0.28433 0.25507 -0.24057 R15 R13 A21 R9 R7 1 0.16526 -0.16040 0.14724 -0.12466 -0.11192 Angle between quadratic step and forces= 90.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011795 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R8 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R9 2.59242 0.00001 0.00000 -0.00001 -0.00001 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 R14 3.92576 -0.00001 0.00000 0.00026 0.00026 3.92602 R15 4.17114 0.00000 0.00000 -0.00002 -0.00002 4.17112 R16 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R20 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A9 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 -0.00001 0.00000 0.00001 0.00001 2.12252 A12 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.12821 -0.00001 0.00000 0.00002 0.00002 2.12823 A20 1.87608 -0.00001 0.00000 0.00016 0.00016 1.87624 A21 2.24693 0.00000 0.00000 0.00003 0.00003 2.24697 A22 1.67302 -0.00002 0.00000 0.00003 0.00003 1.67305 A23 2.13122 0.00000 0.00000 0.00000 0.00000 2.13122 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72898 0.00001 0.00000 0.00004 0.00004 1.72903 A26 1.97822 0.00000 0.00000 0.00001 0.00001 1.97823 A27 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A28 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A29 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 D1 0.02043 0.00000 0.00000 0.00000 0.00000 0.02043 D2 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D3 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12319 D4 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D5 0.00484 0.00000 0.00000 0.00001 0.00001 0.00484 D6 -3.13760 0.00000 0.00000 0.00001 0.00001 -3.13759 D7 -3.13481 0.00000 0.00000 0.00001 0.00001 -3.13481 D8 0.00594 0.00000 0.00000 0.00001 0.00001 0.00595 D9 -0.02952 0.00000 0.00000 -0.00001 -0.00001 -0.02953 D10 -3.03848 0.00000 0.00000 -0.00004 -0.00004 -3.03852 D11 3.12323 0.00000 0.00000 -0.00001 -0.00001 3.12322 D12 0.11427 0.00000 0.00000 -0.00004 -0.00004 0.11423 D13 0.01405 0.00000 0.00000 0.00002 0.00002 0.01407 D14 -3.00427 0.00000 0.00000 0.00001 0.00001 -3.00427 D15 3.02243 0.00000 0.00000 0.00006 0.00006 3.02249 D16 0.00411 0.00000 0.00000 0.00004 0.00004 0.00415 D17 1.92635 0.00001 0.00000 0.00008 0.00008 1.92643 D18 0.10150 0.00000 0.00000 0.00001 0.00001 0.10151 D19 -2.88353 0.00000 0.00000 -0.00005 -0.00005 -2.88359 D20 -1.07894 0.00001 0.00000 0.00005 0.00005 -1.07889 D21 -2.90378 0.00001 0.00000 -0.00002 -0.00002 -2.90380 D22 0.39437 0.00000 0.00000 -0.00009 -0.00009 0.39428 D23 0.01007 0.00000 0.00000 -0.00002 -0.00002 0.01004 D24 3.13212 0.00000 0.00000 -0.00002 -0.00002 3.13211 D25 3.02983 0.00000 0.00000 0.00000 0.00000 3.02983 D26 -0.13130 0.00000 0.00000 0.00000 0.00000 -0.13130 D27 3.04829 0.00000 0.00000 0.00001 0.00001 3.04830 D28 -0.49632 0.00000 0.00000 0.00009 0.00009 -0.49622 D29 0.03360 0.00000 0.00000 -0.00001 -0.00001 0.03359 D30 2.77218 0.00000 0.00000 0.00007 0.00007 2.77225 D31 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D32 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D33 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D34 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D35 1.82010 0.00000 0.00000 0.00031 0.00031 1.82041 D36 1.33164 0.00000 0.00000 0.00022 0.00022 1.33185 D37 0.98880 -0.00001 0.00000 -0.00035 -0.00035 0.98845 D38 -3.13228 -0.00001 0.00000 -0.00033 -0.00033 -3.13261 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy= 4.728667D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0774 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2073 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0826 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.183 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9393 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6883 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3093 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1585 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.4923 -DE/DX = 0.0 ! ! A9 A(4,3,14) 120.9025 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5122 -DE/DX = 0.0 ! ! A11 A(3,4,17) 121.6112 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.4948 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6093 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0023 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8245 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5296 -DE/DX = 0.0 ! ! A19 A(13,11,14) 121.9377 -DE/DX = 0.0 ! ! A20 A(13,11,16) 107.4917 -DE/DX = 0.0 ! ! A21 A(11,13,12) 128.7397 -DE/DX = 0.0 ! ! A22 A(3,14,11) 95.8568 -DE/DX = 0.0 ! ! A23 A(3,14,15) 122.1098 -DE/DX = 0.0 ! ! A24 A(3,14,16) 124.0097 -DE/DX = 0.0 ! ! A25 A(11,14,15) 99.0635 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3436 -DE/DX = 0.0 ! ! A27 A(4,17,18) 121.8321 -DE/DX = 0.0 ! ! A28 A(4,17,19) 122.9931 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6103 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1706 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.496 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.9453 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.3881 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.277 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7711 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.6115 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.3403 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6914 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -174.0918 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.9478 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 6.5474 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8049 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -172.1321 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 173.1727 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) 0.2357 -DE/DX = 0.0 ! ! D17 D(2,3,14,11) 110.3715 -DE/DX = 0.0 ! ! D18 D(2,3,14,15) 5.8156 -DE/DX = 0.0 ! ! D19 D(2,3,14,16) -165.2143 -DE/DX = 0.0 ! ! D20 D(4,3,14,11) -61.8185 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) -166.3744 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) 22.5956 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5767 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.4575 -DE/DX = 0.0 ! ! D25 D(17,4,5,6) 173.5965 -DE/DX = 0.0 ! ! D26 D(17,4,5,9) -7.5227 -DE/DX = 0.0 ! ! D27 D(3,4,17,18) 174.6541 -DE/DX = 0.0 ! ! D28 D(3,4,17,19) -28.4368 -DE/DX = 0.0 ! ! D29 D(5,4,17,18) 1.925 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) 158.8341 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1535 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.8966 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.9854 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.0646 -DE/DX = 0.0 ! ! D35 D(14,11,13,12) 104.2843 -DE/DX = 0.0 ! ! D36 D(16,11,13,12) 76.2972 -DE/DX = 0.0 ! ! D37 D(13,11,14,3) 56.6542 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:47:00 2018.