Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6192. 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 24-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_exo_TS_optf req_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.13903 -1.31272 1.57254 C 0.23896 0.05432 1.48795 C -1.04684 -1.34771 -0.52363 C -0.52811 -2.04271 0.54406 H 0.6645 -1.86738 2.35031 H -0.48482 -3.12716 0.54597 H -1.37654 -1.86134 -1.42806 H 0.82921 0.61841 2.21182 C -1.43485 0.07811 -0.38233 C -0.73435 0.83191 0.69097 C -2.37341 0.61171 -1.17739 C -0.97122 2.12544 0.9577 H -2.87383 0.06028 -1.96034 H -2.706 1.63765 -1.10327 H -1.68367 2.72791 0.41379 H -0.46156 2.67444 1.73594 S 1.62417 0.03365 -0.4473 O 0.75669 -0.81075 -1.24713 O 2.03965 1.38683 -0.58145 Add virtual bond connecting atoms O18 and C3 Dist= 3.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3733 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4268 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4789 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3755 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0911 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4844 calculate D2E/DX2 analytically ! ! R9 R(3,18) 2.0161 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4869 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3408 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3418 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.081 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.08 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.451 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4219 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.9288 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.0171 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.6389 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.8723 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.5771 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.2123 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.2993 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 120.6639 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 94.3452 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 116.8775 calculate D2E/DX2 analytically ! ! A11 A(7,3,18) 95.6375 calculate D2E/DX2 analytically ! ! A12 A(9,3,18) 90.6974 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.5117 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.4266 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.4171 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.6277 calculate D2E/DX2 analytically ! ! A17 A(3,9,11) 120.5834 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 123.7828 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.6259 calculate D2E/DX2 analytically ! ! A20 A(2,10,12) 121.059 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 123.3014 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 123.4192 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 123.5315 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.0492 calculate D2E/DX2 analytically ! ! A25 A(10,12,15) 123.6497 calculate D2E/DX2 analytically ! ! A26 A(10,12,16) 123.3591 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 112.9896 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.574 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 119.4733 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -173.8942 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 24.123 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.3899 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -163.3726 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.6652 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.5964 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -172.0164 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -1.0852 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -23.0135 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,12) 155.6827 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 174.1986 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,12) -7.1051 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.0249 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.7177 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -25.665 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 163.5924 calculate D2E/DX2 analytically ! ! D17 D(18,3,4,1) 67.7313 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,6) -103.0113 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 25.087 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) -154.0488 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -167.061 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,11) 13.8033 calculate D2E/DX2 analytically ! ! D23 D(18,3,9,10) -70.3819 calculate D2E/DX2 analytically ! ! D24 D(18,3,9,11) 110.4824 calculate D2E/DX2 analytically ! ! D25 D(4,3,18,17) -62.8165 calculate D2E/DX2 analytically ! ! D26 D(7,3,18,17) 175.1078 calculate D2E/DX2 analytically ! ! D27 D(9,3,18,17) 58.0096 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) -0.9527 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,12) -179.6164 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,2) 178.1522 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,12) -0.5116 calculate D2E/DX2 analytically ! ! D32 D(3,9,11,13) -1.3864 calculate D2E/DX2 analytically ! ! D33 D(3,9,11,14) 178.7608 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) 179.5511 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,14) -0.3017 calculate D2E/DX2 analytically ! ! D36 D(2,10,12,15) -178.9686 calculate D2E/DX2 analytically ! ! D37 D(2,10,12,16) 1.5254 calculate D2E/DX2 analytically ! ! D38 D(9,10,12,15) -0.375 calculate D2E/DX2 analytically ! ! D39 D(9,10,12,16) -179.8811 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) -109.6767 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139025 -1.312716 1.572543 2 6 0 0.238959 0.054316 1.487949 3 6 0 -1.046837 -1.347708 -0.523634 4 6 0 -0.528107 -2.042709 0.544058 5 1 0 0.664495 -1.867380 2.350306 6 1 0 -0.484820 -3.127162 0.545966 7 1 0 -1.376543 -1.861339 -1.428057 8 1 0 0.829206 0.618414 2.211815 9 6 0 -1.434847 0.078106 -0.382326 10 6 0 -0.734350 0.831908 0.690965 11 6 0 -2.373406 0.611714 -1.177385 12 6 0 -0.971218 2.125437 0.957696 13 1 0 -2.873827 0.060280 -1.960338 14 1 0 -2.706000 1.637651 -1.103266 15 1 0 -1.683670 2.727909 0.413793 16 1 0 -0.461559 2.674443 1.735938 17 16 0 1.624167 0.033654 -0.447295 18 8 0 0.756690 -0.810753 -1.247127 19 8 0 2.039651 1.386831 -0.581452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373288 0.000000 3 C 2.408620 2.768647 0.000000 4 C 1.426792 2.424218 1.375527 0.000000 5 H 1.090269 2.148873 3.385003 2.171537 0.000000 6 H 2.176065 3.396026 2.150898 1.085318 2.482664 7 H 3.406102 3.844824 1.091102 2.154525 4.294403 8 H 2.148088 1.091137 3.855886 3.421299 2.495091 9 C 2.869316 2.510004 1.484407 2.485603 3.957200 10 C 2.477776 1.478906 2.514682 2.885748 3.463573 11 C 4.192594 3.773480 2.454895 3.662575 5.274405 12 C 3.664911 2.456672 3.776611 4.211993 4.534039 13 H 4.841864 4.645445 2.717433 4.024545 5.900614 14 H 4.894771 4.230145 3.464270 4.582788 5.964280 15 H 4.581656 3.463873 4.230246 4.910305 5.511864 16 H 4.035447 2.723470 4.650367 4.865853 4.719492 17 S 2.845717 2.379999 3.008031 3.150611 3.515889 18 O 2.929849 2.914967 2.016054 2.525225 3.750531 19 O 3.942033 3.049673 4.124010 4.429661 4.590877 6 7 8 9 10 6 H 0.000000 7 H 2.508833 0.000000 8 H 4.304771 4.925766 0.000000 9 C 3.469585 2.204178 3.485317 0.000000 10 C 3.969575 3.486581 2.191637 1.486898 0.000000 11 C 4.529447 2.678164 4.662987 1.340802 2.495140 12 C 5.291115 4.663742 2.661853 2.490417 1.341816 13 H 4.706241 2.493552 5.606320 2.135674 3.493162 14 H 5.509723 3.757110 4.952402 2.137233 2.784940 15 H 5.978007 4.954587 3.741310 2.777980 2.138423 16 H 5.922432 5.605478 2.473821 3.489312 2.135724 17 S 3.927487 3.682004 2.836331 3.060027 2.737782 18 O 3.181553 2.384775 3.743268 2.518092 2.945800 19 O 5.293407 4.789335 3.139742 3.718138 3.101946 11 12 13 14 15 11 C 0.000000 12 C 2.969185 0.000000 13 H 1.080517 4.049656 0.000000 14 H 1.081045 2.737694 1.803008 0.000000 15 H 2.736031 1.079996 3.764202 2.129622 0.000000 16 H 4.049378 1.080195 5.129848 3.764775 1.801244 17 S 4.104604 3.617399 4.745731 4.664059 4.352272 18 O 3.438863 4.058093 3.801055 4.243301 4.608269 19 O 4.520068 3.461192 5.272886 4.780837 4.080701 16 17 18 19 16 H 0.000000 17 S 4.011300 0.000000 18 O 4.746514 1.450955 0.000000 19 O 3.644762 1.421870 2.630302 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139025 -1.312716 1.572543 2 6 0 0.238959 0.054316 1.487949 3 6 0 -1.046837 -1.347708 -0.523634 4 6 0 -0.528107 -2.042709 0.544058 5 1 0 0.664495 -1.867380 2.350306 6 1 0 -0.484821 -3.127162 0.545966 7 1 0 -1.376543 -1.861339 -1.428057 8 1 0 0.829206 0.618414 2.211815 9 6 0 -1.434847 0.078106 -0.382326 10 6 0 -0.734350 0.831908 0.690965 11 6 0 -2.373406 0.611715 -1.177385 12 6 0 -0.971217 2.125437 0.957696 13 1 0 -2.873827 0.060281 -1.960338 14 1 0 -2.706000 1.637652 -1.103266 15 1 0 -1.683669 2.727910 0.413793 16 1 0 -0.461558 2.674443 1.735938 17 16 0 1.624167 0.033654 -0.447295 18 8 0 0.756690 -0.810753 -1.247127 19 8 0 2.039651 1.386831 -0.581452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957506 1.0847314 0.9259321 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.262718625273 -2.480673625846 2.971675580712 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.451567179211 0.102642420608 2.811816088227 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 -1.978235803083 -2.546798347924 -0.989524875342 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 -0.997978503024 -3.860160151424 1.028120598931 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.255712747486 -3.528836936302 4.441434647004 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.916178453523 -5.909479346391 1.031726196393 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 H7 Shell 7 S 6 bf 19 - 19 -2.601290096399 -3.517420111482 -2.698636653624 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 20 - 20 1.566972633375 1.168632866636 4.179724585134 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 C9 Shell 9 SP 6 bf 21 - 24 -2.711467748839 0.147599816571 -0.722491454956 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 C10 Shell 10 SP 6 bf 25 - 28 -1.387719896578 1.572078815475 1.305734595935 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -4.485086959765 1.155973253789 -2.224935224442 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 C12 Shell 12 SP 6 bf 33 - 36 -1.835334919274 4.016494485226 1.809783137086 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 H13 Shell 13 S 6 bf 37 - 37 -5.430745868179 0.113914255972 -3.704501969363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.113598035954 3.094713374585 -2.084870613198 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.181673790094 5.155001913269 0.781955424231 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -0.872218722021 5.053965223515 3.280447382195 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.069230926279 0.063596227867 -0.845265072083 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.429936560434 -1.532101326375 -2.356728504401 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 3.854382554733 2.620729965810 -1.098785060893 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.7130468930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.819279107503E-02 A.U. after 22 cycles NFock= 21 Conv=0.38D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=4.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.58D-05 Max=9.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.19D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.15D-06 Max=2.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.22D-07 Max=5.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.35D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.43D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.03D-09 Max=4.15D-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 -- -1.17185 -1.10775 -1.07856 -1.01445 -0.99070 Alpha occ. eigenvalues -- -0.90075 -0.84536 -0.77042 -0.74323 -0.71735 Alpha occ. eigenvalues -- -0.63255 -0.60659 -0.59837 -0.58301 -0.54372 Alpha occ. eigenvalues -- -0.53857 -0.52644 -0.52164 -0.50971 -0.49011 Alpha occ. eigenvalues -- -0.47295 -0.45298 -0.44123 -0.43332 -0.42686 Alpha occ. eigenvalues -- -0.40200 -0.37312 -0.34711 -0.31119 Alpha virt. eigenvalues -- -0.03118 -0.01253 0.02321 0.02939 0.04355 Alpha virt. eigenvalues -- 0.08666 0.10556 0.13626 0.13854 0.15242 Alpha virt. eigenvalues -- 0.16561 0.17787 0.19047 0.19676 0.20772 Alpha virt. eigenvalues -- 0.21216 0.21324 0.21575 0.21961 0.22376 Alpha virt. eigenvalues -- 0.22702 0.22751 0.23797 0.28632 0.29573 Alpha virt. eigenvalues -- 0.30065 0.30839 0.33704 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17185 -1.10775 -1.07856 -1.01445 -0.99070 1 1 C 1S 0.08447 -0.26621 -0.20098 0.39061 -0.12220 2 1PX -0.00147 0.03472 0.03278 -0.01921 -0.03956 3 1PY 0.03074 -0.04892 -0.04649 -0.00133 -0.12344 4 1PZ -0.03207 0.07881 0.04304 -0.06099 -0.05169 5 2 C 1S 0.11870 -0.24421 -0.22573 0.16398 -0.34554 6 1PX -0.00042 0.05923 0.05605 0.03370 0.03758 7 1PY -0.00908 0.06322 0.01966 -0.17812 -0.05576 8 1PZ -0.04897 0.05117 0.03317 0.03137 0.00232 9 3 C 1S 0.06954 -0.27962 -0.19928 0.08424 0.38443 10 1PX 0.02318 -0.03925 0.01637 0.08046 -0.03393 11 1PY 0.02510 -0.04524 -0.03505 -0.12322 0.02138 12 1PZ 0.02278 -0.07382 -0.06193 0.10202 0.00328 13 4 C 1S 0.06563 -0.26423 -0.18463 0.33698 0.19222 14 1PX 0.00973 -0.01055 0.00816 0.04867 -0.06564 15 1PY 0.03702 -0.10523 -0.07077 0.05938 0.02037 16 1PZ -0.00337 0.01666 -0.00098 0.04836 -0.11631 17 5 H 1S 0.02232 -0.07830 -0.06094 0.15269 -0.05267 18 6 H 1S 0.01535 -0.07584 -0.05326 0.12659 0.07721 19 7 H 1S 0.01657 -0.08707 -0.06268 0.01103 0.17546 20 8 H 1S 0.03980 -0.06743 -0.07823 0.04692 -0.16330 21 9 C 1S 0.08172 -0.27368 -0.26349 -0.33646 0.27571 22 1PX 0.03400 -0.04433 -0.01017 0.08613 -0.09164 23 1PY -0.00483 0.03440 -0.00104 -0.14372 -0.12529 24 1PZ 0.01620 -0.03416 -0.03405 0.04863 -0.14528 25 10 C 1S 0.10751 -0.24970 -0.27691 -0.27931 -0.33791 26 1PX 0.02918 -0.00204 0.00598 0.10161 -0.08246 27 1PY -0.02759 0.06723 0.02777 -0.12886 -0.11770 28 1PZ -0.01130 0.01578 0.00558 0.07389 -0.13969 29 11 C 1S 0.02311 -0.11717 -0.14351 -0.36044 0.28148 30 1PX 0.01565 -0.05074 -0.05039 -0.08294 0.05554 31 1PY -0.00560 0.03010 0.02563 0.01780 -0.08527 32 1PZ 0.01065 -0.04264 -0.04908 -0.07959 0.02636 33 12 C 1S 0.03736 -0.09950 -0.15057 -0.30182 -0.34588 34 1PX 0.01046 -0.00765 -0.01101 0.00899 -0.05029 35 1PY -0.02558 0.06292 0.07650 0.08967 0.10708 36 1PZ -0.00683 0.01414 0.01723 0.04930 -0.01217 37 13 H 1S 0.00644 -0.03944 -0.04754 -0.12559 0.13111 38 14 H 1S 0.00793 -0.03906 -0.05348 -0.15491 0.07891 39 15 H 1S 0.01089 -0.03479 -0.05478 -0.13729 -0.10907 40 16 H 1S 0.01312 -0.03105 -0.05117 -0.09890 -0.15087 41 17 S 1S 0.61988 0.07350 0.10032 0.00406 -0.00999 42 1PX -0.08785 0.18292 -0.15330 0.01965 0.02886 43 1PY 0.12875 0.28550 -0.27277 0.01807 0.02554 44 1PZ -0.13926 0.01219 -0.15756 0.04541 -0.03807 45 1D 0 -0.03882 -0.02401 0.01404 -0.00209 -0.00853 46 1D+1 0.02688 -0.01566 0.03897 -0.00788 0.00197 47 1D-1 0.02298 -0.02210 0.04061 -0.00733 -0.00477 48 1D+2 -0.04814 -0.04217 0.02180 -0.00391 -0.00612 49 1D-2 0.07231 0.00851 0.02047 -0.00010 0.00608 50 18 O 1S 0.39878 -0.32411 0.54452 -0.07702 0.02058 51 1PX 0.11905 -0.00576 0.13721 -0.02059 -0.04780 52 1PY 0.15821 -0.02650 0.10128 -0.02989 -0.01511 53 1PZ 0.12314 -0.08889 0.08418 0.01003 0.00259 54 19 O 1S 0.46163 0.45806 -0.32731 0.04431 0.08123 55 1PX -0.09732 -0.03387 0.01809 0.00090 0.00272 56 1PY -0.24539 -0.15402 0.07537 -0.01124 -0.01779 57 1PZ 0.00629 0.01621 -0.03421 0.00841 -0.00987 6 7 8 9 10 O O O O O Eigenvalues -- -0.90075 -0.84536 -0.77042 -0.74323 -0.71735 1 1 C 1S 0.28744 0.27812 -0.06897 -0.14047 0.20525 2 1PX 0.08563 -0.01851 0.08628 -0.01671 0.11070 3 1PY 0.14202 -0.24008 0.18997 -0.00348 0.00847 4 1PZ 0.09886 -0.01739 0.08974 -0.08444 0.12959 5 2 C 1S 0.27130 -0.24069 0.27565 0.03150 -0.13676 6 1PX 0.05859 0.04504 0.12870 0.04563 0.10621 7 1PY -0.16355 -0.11887 0.05849 0.10221 -0.23380 8 1PZ 0.06825 0.06573 0.15923 -0.07448 0.08000 9 3 C 1S -0.32069 -0.19069 0.26260 0.00188 0.13823 10 1PX -0.05781 0.04638 -0.04604 -0.01535 -0.11541 11 1PY 0.13910 -0.14244 -0.12841 -0.10982 0.21333 12 1PZ -0.07008 0.05968 -0.15609 0.07609 -0.10846 13 4 C 1S -0.26791 0.30807 -0.09586 0.11687 -0.23423 14 1PX 0.09751 0.10253 -0.08958 -0.04273 0.02719 15 1PY 0.01996 -0.08925 -0.00559 -0.05367 0.12997 16 1PZ 0.18764 0.16365 -0.19205 -0.06577 0.06628 17 5 H 1S 0.15032 0.18416 -0.02617 -0.10476 0.18173 18 6 H 1S -0.12953 0.19239 -0.04260 0.08355 -0.18591 19 7 H 1S -0.13766 -0.08071 0.24302 -0.00637 0.07601 20 8 H 1S 0.11626 -0.10241 0.24769 0.03251 -0.06865 21 9 C 1S 0.12586 -0.15314 -0.23215 -0.09009 0.18692 22 1PX -0.14282 -0.16281 -0.12212 -0.03920 0.03160 23 1PY 0.10946 0.15645 -0.17754 0.02578 -0.18141 24 1PZ -0.11593 -0.09410 -0.21875 -0.01801 -0.05522 25 10 C 1S -0.14306 -0.13855 -0.22301 -0.00506 -0.20056 26 1PX 0.03233 -0.11083 0.15945 0.08151 -0.12588 27 1PY -0.16812 0.25047 0.13542 0.00119 0.07958 28 1PZ -0.02290 -0.00016 0.22912 0.03421 -0.11028 29 11 C 1S 0.37034 0.26778 0.17545 0.10486 -0.22817 30 1PX 0.01911 -0.05633 -0.11308 -0.06060 0.14289 31 1PY -0.01420 0.07596 -0.03944 0.03257 -0.13678 32 1PZ 0.01383 -0.02395 -0.14367 -0.04711 0.09185 33 12 C 1S -0.32335 0.31845 0.18314 -0.03535 0.24250 34 1PX -0.01540 -0.05065 0.05175 0.02898 -0.07546 35 1PY 0.03478 0.07825 0.13460 -0.00684 0.20846 36 1PZ -0.00032 -0.01795 0.11086 0.01016 -0.00009 37 13 H 1S 0.16353 0.12647 0.18606 0.07684 -0.14912 38 14 H 1S 0.15481 0.18043 0.08205 0.07542 -0.19816 39 15 H 1S -0.12660 0.20223 0.08453 -0.02914 0.20485 40 16 H 1S -0.14267 0.14864 0.18698 -0.00721 0.15966 41 17 S 1S 0.03664 -0.00906 -0.04008 0.48606 0.17847 42 1PX -0.00694 0.04299 0.00311 -0.00027 0.02085 43 1PY -0.01792 -0.02036 0.00752 -0.05075 -0.01661 44 1PZ 0.02825 -0.05757 0.03917 0.06646 -0.00202 45 1D 0 0.00704 -0.00087 0.00069 0.00735 0.00068 46 1D+1 -0.00093 0.00698 -0.00346 -0.00378 0.00191 47 1D-1 0.00194 0.00501 -0.00160 0.00321 -0.00519 48 1D+2 0.00252 -0.00902 -0.00192 0.00840 0.00385 49 1D-2 -0.00171 0.00771 0.00000 -0.00990 0.00007 50 18 O 1S -0.04090 0.04124 0.09497 -0.47558 -0.17113 51 1PX 0.04910 0.07073 -0.06830 0.18842 0.03325 52 1PY 0.02906 -0.00578 -0.05707 0.14724 0.07555 53 1PZ -0.00599 -0.02097 -0.01991 0.16735 0.05619 54 19 O 1S -0.04396 0.03500 0.04578 -0.47603 -0.16502 55 1PX 0.00052 0.01547 0.00595 -0.07545 -0.01920 56 1PY -0.00302 -0.00419 0.01978 -0.23196 -0.10281 57 1PZ 0.00655 -0.01649 0.01619 0.04265 0.00111 11 12 13 14 15 O O O O O Eigenvalues -- -0.63255 -0.60659 -0.59837 -0.58301 -0.54372 1 1 C 1S -0.02798 -0.02685 -0.17296 0.04105 -0.01161 2 1PX -0.14582 0.16138 -0.08487 -0.14218 0.10183 3 1PY 0.22467 0.23768 0.10030 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1PX 0.00000 0.79466 43 1PY 0.00000 0.00000 0.79953 44 1PZ 0.00000 0.00000 0.00000 0.86648 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06722 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.04019 47 1D-1 0.00000 0.09271 48 1D+2 0.00000 0.00000 0.10866 49 1D-2 0.00000 0.00000 0.00000 0.17828 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88575 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.51962 52 1PY 0.00000 1.55843 53 1PZ 0.00000 0.00000 1.64440 54 19 O 1S 0.00000 0.00000 0.00000 1.87385 55 1PX 0.00000 0.00000 0.00000 0.00000 1.57223 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.47689 57 1PZ 0.00000 1.68328 Gross orbital populations: 1 1 1 C 1S 1.10880 2 1PX 0.95483 3 1PY 0.98239 4 1PZ 0.98228 5 2 C 1S 1.11917 6 1PX 1.07792 7 1PY 1.01805 8 1PZ 1.09443 9 3 C 1S 1.12418 10 1PX 0.85081 11 1PY 0.96288 12 1PZ 0.99289 13 4 C 1S 1.10342 14 1PX 1.10741 15 1PY 1.08011 16 1PZ 1.01520 17 5 H 1S 0.86165 18 6 H 1S 0.83675 19 7 H 1S 0.85452 20 8 H 1S 0.83410 21 9 C 1S 1.09763 22 1PX 0.97184 23 1PY 0.96494 24 1PZ 0.96728 25 10 C 1S 1.08563 26 1PX 0.95350 27 1PY 0.95142 28 1PZ 0.95333 29 11 C 1S 1.12358 30 1PX 1.03055 31 1PY 1.12568 32 1PZ 1.04995 33 12 C 1S 1.12263 34 1PX 1.09255 35 1PY 1.03410 36 1PZ 1.10161 37 13 H 1S 0.84266 38 14 H 1S 0.84003 39 15 H 1S 0.84058 40 16 H 1S 0.83948 41 17 S 1S 1.88707 42 1PX 0.79466 43 1PY 0.79953 44 1PZ 0.86648 45 1D 0 0.06722 46 1D+1 0.04019 47 1D-1 0.09271 48 1D+2 0.10866 49 1D-2 0.17828 50 18 O 1S 1.88575 51 1PX 1.51962 52 1PY 1.55843 53 1PZ 1.64440 54 19 O 1S 1.87385 55 1PX 1.57223 56 1PY 1.47689 57 1PZ 1.68328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028303 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.309568 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930753 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.306133 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861650 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836751 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854522 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834102 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.001689 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.943880 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.329757 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.350891 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842658 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840026 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840583 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839477 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.834802 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.608199 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.606257 Mulliken charges: 1 1 C -0.028303 2 C -0.309568 3 C 0.069247 4 C -0.306133 5 H 0.138350 6 H 0.163249 7 H 0.145478 8 H 0.165898 9 C -0.001689 10 C 0.056120 11 C -0.329757 12 C -0.350891 13 H 0.157342 14 H 0.159974 15 H 0.159417 16 H 0.160523 17 S 1.165198 18 O -0.608199 19 O -0.606257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110047 2 C -0.143670 3 C 0.214725 4 C -0.142884 9 C -0.001689 10 C 0.056120 11 C -0.012441 12 C -0.030951 17 S 1.165198 18 O -0.608199 19 O -0.606257 APT charges: 1 1 C -0.028303 2 C -0.309568 3 C 0.069247 4 C -0.306133 5 H 0.138350 6 H 0.163249 7 H 0.145478 8 H 0.165898 9 C -0.001689 10 C 0.056120 11 C -0.329757 12 C -0.350891 13 H 0.157342 14 H 0.159974 15 H 0.159417 16 H 0.160523 17 S 1.165198 18 O -0.608199 19 O -0.606257 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.110047 2 C -0.143670 3 C 0.214725 4 C -0.142884 9 C -0.001689 10 C 0.056120 11 C -0.012441 12 C -0.030951 17 S 1.165198 18 O -0.608199 19 O -0.606257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5843 Y= -0.9234 Z= 1.5361 Tot= 1.8852 N-N= 3.487130468930D+02 E-N=-6.257621166231D+02 KE=-3.454379699306D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171852 -0.923681 2 O -1.107748 -1.010453 3 O -1.078564 -0.958127 4 O -1.014455 -1.023763 5 O -0.990700 -1.005128 6 O -0.900746 -0.911651 7 O -0.845357 -0.861043 8 O -0.770425 -0.776551 9 O -0.743231 -0.631716 10 O -0.717346 -0.717652 11 O -0.632547 -0.629532 12 O -0.606588 -0.580870 13 O -0.598372 -0.613125 14 O -0.583014 -0.484343 15 O -0.543717 -0.394712 16 O -0.538573 -0.445520 17 O -0.526436 -0.517792 18 O -0.521644 -0.449840 19 O -0.509708 -0.530362 20 O -0.490114 -0.485887 21 O -0.472953 -0.392362 22 O -0.452980 -0.439798 23 O -0.441225 -0.379013 24 O -0.433323 -0.354195 25 O -0.426858 -0.381723 26 O -0.402004 -0.392847 27 O -0.373118 -0.361997 28 O -0.347111 -0.274632 29 O -0.311189 -0.343582 30 V -0.031182 -0.285146 31 V -0.012527 -0.173869 32 V 0.023214 -0.106079 33 V 0.029388 -0.274642 34 V 0.043553 -0.252026 35 V 0.086657 -0.228087 36 V 0.105560 -0.045919 37 V 0.136260 -0.221249 38 V 0.138536 -0.223459 39 V 0.152422 -0.240762 40 V 0.165607 -0.187184 41 V 0.177874 -0.210736 42 V 0.190473 -0.242985 43 V 0.196759 -0.216968 44 V 0.207718 -0.198043 45 V 0.212162 -0.244583 46 V 0.213236 -0.218541 47 V 0.215754 -0.231413 48 V 0.219609 -0.232204 49 V 0.223759 -0.241834 50 V 0.227016 -0.237661 51 V 0.227515 -0.240719 52 V 0.237967 -0.250451 53 V 0.286322 -0.064932 54 V 0.295730 -0.127105 55 V 0.300654 -0.103473 56 V 0.308391 -0.108401 57 V 0.337037 -0.047150 Total kinetic energy from orbitals=-3.454379699306D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.809 17.730 121.318 23.314 4.872 71.171 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 -0.000007618 -0.000016780 0.000022427 2 6 -0.003714054 0.000062620 0.005191541 3 6 -0.008001816 -0.002371983 0.003218819 4 6 0.000003153 -0.000037615 0.000003134 5 1 0.000002613 -0.000004572 -0.000007186 6 1 0.000000310 0.000014059 0.000006262 7 1 0.000004207 0.000002796 -0.000019973 8 1 0.000008992 0.000016225 0.000007133 9 6 -0.000010183 -0.000013965 -0.000016559 10 6 -0.000005559 0.000018858 0.000012814 11 6 -0.000006801 0.000009069 -0.000000903 12 6 -0.000021603 -0.000001223 0.000016172 13 1 -0.000000408 -0.000002274 -0.000000336 14 1 0.000005870 0.000000384 -0.000003193 15 1 0.000005413 0.000000705 -0.000005906 16 1 0.000008876 0.000002135 -0.000001739 17 16 0.003729581 -0.000026044 -0.005220708 18 8 0.008005824 0.002381010 -0.003207496 19 8 -0.000006799 -0.000033404 0.000005697 ------------------------------------------------------------------- Cartesian Forces: Max 0.008005824 RMS 0.002060446 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017391583 RMS 0.003000104 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02521 0.00176 0.00713 0.01052 0.01192 Eigenvalues --- 0.01685 0.01821 0.01931 0.01989 0.02085 Eigenvalues --- 0.02354 0.02872 0.03680 0.04102 0.04445 Eigenvalues --- 0.04551 0.06747 0.07888 0.08196 0.08538 Eigenvalues --- 0.08596 0.10171 0.10450 0.10680 0.10800 Eigenvalues --- 0.10916 0.13760 0.14621 0.14870 0.15727 Eigenvalues --- 0.17981 0.19503 0.26017 0.26392 0.26846 Eigenvalues --- 0.26901 0.27291 0.27931 0.27993 0.28057 Eigenvalues --- 0.31290 0.36900 0.37405 0.39303 0.45819 Eigenvalues --- 0.50339 0.57427 0.61585 0.74277 0.75697 Eigenvalues --- 0.77648 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 D4 1 -0.77081 -0.21568 0.21097 -0.19790 0.18347 D19 D10 D16 D20 R18 1 0.17722 -0.17675 -0.16328 0.14498 0.13878 RFO step: Lambda0=4.957871119D-03 Lambda=-1.79316217D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04926622 RMS(Int)= 0.00713011 Iteration 2 RMS(Cart)= 0.01030376 RMS(Int)= 0.00068469 Iteration 3 RMS(Cart)= 0.00002023 RMS(Int)= 0.00068459 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59514 -0.00012 0.00000 0.02828 0.02834 2.62347 R2 2.69625 0.00086 0.00000 -0.03569 -0.03565 2.66059 R3 2.06031 0.00000 0.00000 0.00051 0.00051 2.06082 R4 2.06195 0.00002 0.00000 -0.00168 -0.00168 2.06027 R5 2.79473 0.00046 0.00000 0.00119 0.00118 2.79591 R6 2.59937 0.00104 0.00000 0.03606 0.03604 2.63540 R7 2.06188 0.00001 0.00000 0.00039 0.00039 2.06228 R8 2.80512 0.00064 0.00000 0.00869 0.00868 2.81380 R9 3.80979 0.01413 0.00000 -0.26144 -0.26144 3.54835 R10 2.05095 -0.00001 0.00000 -0.00195 -0.00195 2.04900 R11 2.80983 0.00121 0.00000 0.00012 0.00009 2.80992 R12 2.53375 0.00001 0.00000 -0.00188 -0.00188 2.53187 R13 2.53566 0.00000 0.00000 -0.00115 -0.00115 2.53451 R14 2.04188 0.00000 0.00000 0.00021 0.00021 2.04209 R15 2.04288 0.00000 0.00000 0.00119 0.00119 2.04407 R16 2.04090 0.00000 0.00000 -0.00094 -0.00094 2.03995 R17 2.04127 0.00000 0.00000 -0.00043 -0.00043 2.04084 R18 2.74191 -0.00068 0.00000 0.04103 0.04103 2.78294 R19 2.68694 -0.00003 0.00000 0.00927 0.00927 2.69622 A1 2.09315 0.00027 0.00000 -0.00461 -0.00600 2.08715 A2 2.11215 0.00000 0.00000 -0.01040 -0.00972 2.10242 A3 2.07064 -0.00013 0.00000 0.01427 0.01495 2.08559 A4 2.10962 0.00054 0.00000 -0.00747 -0.00838 2.10124 A5 2.10447 -0.00080 0.00000 -0.02114 -0.02398 2.08049 A6 2.02829 0.00044 0.00000 0.00133 0.00026 2.02854 A7 2.11707 0.00071 0.00000 -0.00296 -0.00389 2.11318 A8 2.10598 -0.00236 0.00000 -0.02690 -0.03021 2.07577 A9 1.64663 0.00454 0.00000 0.03596 0.03698 1.68361 A10 2.03990 0.00118 0.00000 0.00908 0.00780 2.04770 A11 1.66919 -0.00625 0.00000 -0.00579 -0.00619 1.66300 A12 1.58297 0.00372 0.00000 0.06619 0.06700 1.64996 A13 2.06842 0.00160 0.00000 -0.01150 -0.01301 2.05541 A14 2.08439 -0.00035 0.00000 0.01957 0.02023 2.10462 A15 2.11913 -0.00101 0.00000 -0.01029 -0.00958 2.10955 A16 2.01808 0.00091 0.00000 -0.00875 -0.01009 2.00800 A17 2.10458 -0.00041 0.00000 0.00178 0.00245 2.10702 A18 2.16042 -0.00051 0.00000 0.00702 0.00769 2.16810 A19 2.01805 0.00062 0.00000 -0.00906 -0.01041 2.00765 A20 2.11288 -0.00033 0.00000 0.00769 0.00836 2.12124 A21 2.15201 -0.00031 0.00000 0.00148 0.00214 2.15416 A22 2.15407 0.00000 0.00000 0.00195 0.00195 2.15602 A23 2.15603 0.00000 0.00000 -0.00253 -0.00253 2.15350 A24 1.97308 0.00000 0.00000 0.00058 0.00058 1.97366 A25 2.15809 0.00000 0.00000 0.00080 0.00080 2.15889 A26 2.15302 0.00000 0.00000 -0.00132 -0.00132 2.15170 A27 1.97204 0.00000 0.00000 0.00051 0.00051 1.97255 A28 2.31385 0.00001 0.00000 -0.03661 -0.03661 2.27724 A29 2.08520 0.01739 0.00000 0.02532 0.02532 2.11053 D1 -3.03503 -0.00056 0.00000 -0.00504 -0.00479 -3.03982 D2 0.42103 -0.00130 0.00000 0.09699 0.09663 0.51766 D3 -0.02426 0.00074 0.00000 -0.01067 -0.01041 -0.03466 D4 -2.85139 0.00000 0.00000 0.09135 0.09101 -2.76038 D5 0.01161 0.00085 0.00000 0.01907 0.01909 0.03070 D6 2.99492 0.00247 0.00000 0.00253 0.00235 2.99727 D7 -3.00225 -0.00043 0.00000 0.02637 0.02647 -2.97578 D8 -0.01894 0.00119 0.00000 0.00984 0.00973 -0.00921 D9 -0.40166 0.00146 0.00000 -0.10527 -0.10492 -0.50658 D10 2.71718 0.00032 0.00000 -0.09973 -0.09954 2.61764 D11 3.04034 0.00072 0.00000 -0.00651 -0.00636 3.03398 D12 -0.12401 -0.00042 0.00000 -0.00097 -0.00097 -0.12498 D13 2.91514 0.00221 0.00000 -0.00935 -0.00965 2.90548 D14 -0.06489 0.00048 0.00000 0.00471 0.00431 -0.06057 D15 -0.44794 -0.00018 0.00000 -0.12041 -0.11975 -0.56769 D16 2.85523 -0.00190 0.00000 -0.10635 -0.10578 2.74944 D17 1.18213 0.00662 0.00000 -0.02458 -0.02485 1.15728 D18 -1.79789 0.00490 0.00000 -0.01052 -0.01088 -1.80877 D19 0.43785 0.00025 0.00000 0.10418 0.10340 0.54125 D20 -2.68866 0.00144 0.00000 0.10062 0.09997 -2.58869 D21 -2.91576 -0.00207 0.00000 -0.00336 -0.00381 -2.91957 D22 0.24091 -0.00087 0.00000 -0.00692 -0.00723 0.23368 D23 -1.22840 -0.00710 0.00000 0.02466 0.02509 -1.20331 D24 1.92828 -0.00590 0.00000 0.02110 0.02166 1.94994 D25 -1.09635 0.00028 0.00000 -0.04574 -0.04635 -1.14270 D26 3.05621 -0.00024 0.00000 -0.04776 -0.04769 3.00852 D27 1.01246 -0.00146 0.00000 -0.06429 -0.06377 0.94869 D28 -0.01663 -0.00124 0.00000 0.00660 0.00650 -0.01013 D29 -3.13490 -0.00007 0.00000 0.00083 0.00091 -3.13399 D30 3.10934 -0.00248 0.00000 0.01022 0.01000 3.11934 D31 -0.00893 -0.00131 0.00000 0.00446 0.00442 -0.00451 D32 -0.02420 -0.00064 0.00000 0.00311 0.00305 -0.02115 D33 3.11996 -0.00064 0.00000 0.00162 0.00156 3.12152 D34 3.13376 0.00064 0.00000 -0.00061 -0.00055 3.13321 D35 -0.00527 0.00065 0.00000 -0.00210 -0.00204 -0.00730 D36 -3.12359 0.00060 0.00000 -0.00725 -0.00717 -3.13076 D37 0.02662 0.00062 0.00000 -0.00578 -0.00570 0.02093 D38 -0.00655 -0.00062 0.00000 -0.00140 -0.00148 -0.00803 D39 -3.13952 -0.00060 0.00000 0.00007 -0.00001 -3.13952 D40 -1.91422 0.00000 0.00000 0.10316 0.10316 -1.81106 Item Value Threshold Converged? Maximum Force 0.017392 0.000450 NO RMS Force 0.003000 0.000300 NO Maximum Displacement 0.163648 0.001800 NO RMS Displacement 0.051464 0.001200 NO Predicted change in Energy= 1.964667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123669 -1.310408 1.572622 2 6 0 0.287718 0.062163 1.444314 3 6 0 -0.972302 -1.321528 -0.561693 4 6 0 -0.538277 -2.029118 0.558947 5 1 0 0.610956 -1.851950 2.384138 6 1 0 -0.559453 -3.113079 0.575027 7 1 0 -1.289944 -1.840716 -1.467511 8 1 0 0.879333 0.617413 2.172552 9 6 0 -1.406811 0.093069 -0.396667 10 6 0 -0.716224 0.841481 0.686838 11 6 0 -2.363466 0.610965 -1.178765 12 6 0 -0.982614 2.121369 0.986433 13 1 0 -2.852904 0.058834 -1.968297 14 1 0 -2.724415 1.626285 -1.084612 15 1 0 -1.714023 2.719045 0.463807 16 1 0 -0.478298 2.663341 1.772725 17 16 0 1.623114 0.015079 -0.443517 18 8 0 0.734782 -0.878316 -1.206055 19 8 0 1.956166 1.386966 -0.650140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388282 0.000000 3 C 2.399287 2.743413 0.000000 4 C 1.407925 2.416526 1.394596 0.000000 5 H 1.090539 2.156753 3.386145 2.164127 0.000000 6 H 2.170593 3.399341 2.161535 1.084287 2.496635 7 H 3.394398 3.819515 1.091310 2.169570 4.295201 8 H 2.155792 1.090248 3.829379 3.408440 2.492899 9 C 2.861856 2.502318 1.488999 2.484196 3.948084 10 C 2.473997 1.479529 2.510581 2.878952 3.449175 11 C 4.177038 3.769682 2.459805 3.649794 5.254276 12 C 3.653022 2.462463 3.774962 4.196036 4.503366 13 H 4.824201 4.637826 2.724077 4.012980 5.881591 14 H 4.878180 4.232598 3.468853 4.565354 5.937596 15 H 4.565421 3.468051 4.234150 4.892492 5.476056 16 H 4.024064 2.731440 4.644645 4.847270 4.684886 17 S 2.840787 2.312877 2.921758 3.139313 3.536367 18 O 2.877709 2.847599 1.877705 2.461759 3.721933 19 O 3.946460 2.987567 3.989949 4.399292 4.637565 6 7 8 9 10 6 H 0.000000 7 H 2.514854 0.000000 8 H 4.305666 4.898798 0.000000 9 C 3.455661 2.213569 3.478833 0.000000 10 C 3.959245 3.487772 2.191656 1.486948 0.000000 11 C 4.494302 2.691944 4.663380 1.339806 2.499403 12 C 5.267614 4.670589 2.671256 2.491366 1.341205 13 H 4.667917 2.510362 5.602521 2.135972 3.496810 14 H 5.468366 3.771526 4.961244 2.135438 2.790480 15 H 5.946349 4.970035 3.749955 2.780385 2.137893 16 H 5.899838 5.607533 2.487740 3.489226 2.134229 17 S 3.947961 3.602561 2.785648 3.031290 2.726380 18 O 3.137111 2.257009 3.697713 2.486989 2.940436 19 O 5.299035 4.650082 3.117591 3.612206 3.037554 11 12 13 14 15 11 C 0.000000 12 C 2.979287 0.000000 13 H 1.080629 4.059860 0.000000 14 H 1.081676 2.751037 1.803971 0.000000 15 H 2.750240 1.079497 3.780066 2.147701 0.000000 16 H 4.059236 1.079965 5.139791 3.779537 1.800940 17 S 4.097376 3.642943 4.728806 4.680597 4.389891 18 O 3.437709 4.093233 3.785598 4.272448 4.661125 19 O 4.420503 3.442986 5.160293 4.706791 4.060246 16 17 18 19 16 H 0.000000 17 S 4.042395 0.000000 18 O 4.784143 1.472668 0.000000 19 O 3.664154 1.426776 2.632930 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221877 -1.278670 1.588954 2 6 0 0.271249 0.101797 1.450383 3 6 0 -0.854075 -1.398042 -0.552227 4 6 0 -0.370280 -2.058118 0.576994 5 1 0 0.747033 -1.771196 2.408041 6 1 0 -0.300669 -3.139881 0.601883 7 1 0 -1.120635 -1.948979 -1.455760 8 1 0 0.809055 0.710275 2.177817 9 6 0 -1.406751 -0.023631 -0.401691 10 6 0 -0.789041 0.788351 0.680036 11 6 0 -2.397841 0.406205 -1.194195 12 6 0 -1.163866 2.043660 0.967330 13 1 0 -2.833657 -0.191070 -1.982287 14 1 0 -2.843257 1.388378 -1.110758 15 1 0 -1.939040 2.573873 0.435079 16 1 0 -0.712350 2.632035 1.752361 17 16 0 1.619309 0.152342 -0.428336 18 8 0 0.814416 -0.818222 -1.189192 19 8 0 1.837702 1.545694 -0.644121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953489 1.1078519 0.9414214 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9743303563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_exo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999103 0.006935 0.001482 -0.041754 Ang= 4.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.943594615723E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000830587 -0.004728255 -0.001478668 2 6 0.001935376 0.003685365 -0.001783173 3 6 0.001846359 0.003069123 -0.004049408 4 6 0.003218112 -0.001799119 0.004878952 5 1 -0.000329600 0.000004452 0.000120360 6 1 -0.000310760 -0.000031437 0.000314182 7 1 -0.000788300 -0.000421032 -0.000165325 8 1 0.000003440 0.000042148 0.000146645 9 6 -0.000991936 0.000906801 -0.000530243 10 6 -0.000455648 0.000318162 0.000088693 11 6 0.000129558 -0.000033425 0.000186988 12 6 0.000006391 -0.000086778 -0.000132663 13 1 -0.000004040 -0.000000735 0.000016784 14 1 0.000034906 0.000013275 -0.000025646 15 1 0.000050479 0.000016545 -0.000036050 16 1 -0.000015010 -0.000019603 0.000000998 17 16 0.001167178 0.001965419 0.004858629 18 8 -0.004747915 -0.003404788 -0.002479084 19 8 0.000081997 0.000503882 0.000068031 ------------------------------------------------------------------- Cartesian Forces: Max 0.004878952 RMS 0.001803502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008168863 RMS 0.001478132 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04984 0.00179 0.00824 0.01075 0.01253 Eigenvalues --- 0.01688 0.01821 0.01931 0.01987 0.02103 Eigenvalues --- 0.02358 0.02870 0.03685 0.04178 0.04445 Eigenvalues --- 0.04566 0.06735 0.07866 0.08248 0.08537 Eigenvalues --- 0.08597 0.10155 0.10426 0.10679 0.10796 Eigenvalues --- 0.10899 0.13729 0.14621 0.14869 0.15714 Eigenvalues --- 0.17978 0.19479 0.26016 0.26394 0.26846 Eigenvalues --- 0.26901 0.27289 0.27931 0.27988 0.28057 Eigenvalues --- 0.31278 0.36862 0.37376 0.39300 0.45812 Eigenvalues --- 0.50341 0.57369 0.61529 0.74287 0.75697 Eigenvalues --- 0.77653 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 D4 1 -0.76615 -0.20710 0.20074 -0.18324 0.18007 R18 D10 D19 D16 R2 1 0.17184 -0.16719 0.16128 -0.15943 -0.13714 RFO step: Lambda0=8.089032341D-04 Lambda=-5.50940561D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02046933 RMS(Int)= 0.00033234 Iteration 2 RMS(Cart)= 0.00047105 RMS(Int)= 0.00006679 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00006679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62347 0.00408 0.00000 -0.00327 -0.00326 2.62021 R2 2.66059 -0.00223 0.00000 0.00557 0.00557 2.66617 R3 2.06082 -0.00006 0.00000 -0.00026 -0.00026 2.06056 R4 2.06027 0.00012 0.00000 0.00042 0.00042 2.06069 R5 2.79591 0.00054 0.00000 -0.00021 -0.00021 2.79569 R6 2.63540 0.00443 0.00000 -0.00490 -0.00490 2.63050 R7 2.06228 0.00057 0.00000 0.00099 0.00099 2.06327 R8 2.81380 0.00076 0.00000 -0.00265 -0.00265 2.81114 R9 3.54835 -0.00424 0.00000 0.09250 0.09250 3.64085 R10 2.04900 0.00004 0.00000 0.00027 0.00027 2.04927 R11 2.80992 -0.00021 0.00000 0.00015 0.00015 2.81007 R12 2.53187 -0.00023 0.00000 0.00032 0.00032 2.53219 R13 2.53451 -0.00013 0.00000 0.00031 0.00031 2.53483 R14 2.04209 -0.00001 0.00000 -0.00004 -0.00004 2.04205 R15 2.04407 0.00000 0.00000 -0.00029 -0.00029 2.04378 R16 2.03995 -0.00001 0.00000 0.00024 0.00024 2.04020 R17 2.04084 -0.00002 0.00000 0.00016 0.00016 2.04100 R18 2.78294 0.00480 0.00000 -0.00438 -0.00438 2.77856 R19 2.69622 0.00049 0.00000 -0.00121 -0.00121 2.69501 A1 2.08715 0.00005 0.00000 0.00282 0.00266 2.08981 A2 2.10242 0.00002 0.00000 0.00088 0.00094 2.10336 A3 2.08559 -0.00008 0.00000 -0.00263 -0.00256 2.08303 A4 2.10124 -0.00025 0.00000 0.00157 0.00150 2.10274 A5 2.08049 0.00036 0.00000 0.00848 0.00820 2.08868 A6 2.02854 -0.00019 0.00000 0.00061 0.00054 2.02909 A7 2.11318 -0.00013 0.00000 -0.00163 -0.00164 2.11153 A8 2.07577 0.00107 0.00000 0.01168 0.01140 2.08718 A9 1.68361 -0.00223 0.00000 -0.00975 -0.00963 1.67398 A10 2.04770 -0.00076 0.00000 -0.00261 -0.00263 2.04507 A11 1.66300 0.00251 0.00000 0.00681 0.00677 1.66977 A12 1.64996 -0.00083 0.00000 -0.02028 -0.02019 1.62977 A13 2.05541 -0.00111 0.00000 0.00380 0.00359 2.05900 A14 2.10462 0.00027 0.00000 -0.00369 -0.00365 2.10097 A15 2.10955 0.00080 0.00000 0.00244 0.00249 2.11204 A16 2.00800 -0.00039 0.00000 0.00249 0.00232 2.01031 A17 2.10702 0.00029 0.00000 -0.00035 -0.00026 2.10676 A18 2.16810 0.00011 0.00000 -0.00216 -0.00208 2.16602 A19 2.00765 0.00002 0.00000 0.00448 0.00432 2.01196 A20 2.12124 0.00010 0.00000 -0.00289 -0.00281 2.11843 A21 2.15416 -0.00012 0.00000 -0.00158 -0.00150 2.15266 A22 2.15602 0.00000 0.00000 -0.00049 -0.00049 2.15554 A23 2.15350 -0.00001 0.00000 0.00059 0.00059 2.15409 A24 1.97366 0.00000 0.00000 -0.00010 -0.00010 1.97356 A25 2.15889 0.00001 0.00000 -0.00013 -0.00013 2.15876 A26 2.15170 -0.00001 0.00000 0.00027 0.00027 2.15198 A27 1.97255 0.00000 0.00000 -0.00015 -0.00015 1.97240 A28 2.27724 0.00025 0.00000 0.00497 0.00497 2.28221 A29 2.11053 -0.00817 0.00000 -0.01710 -0.01710 2.09343 D1 -3.03982 0.00000 0.00000 -0.00086 -0.00085 -3.04067 D2 0.51766 0.00026 0.00000 -0.02996 -0.02999 0.48766 D3 -0.03466 -0.00009 0.00000 0.00799 0.00801 -0.02665 D4 -2.76038 0.00017 0.00000 -0.02111 -0.02113 -2.78151 D5 0.03070 -0.00025 0.00000 -0.00843 -0.00842 0.02228 D6 2.99727 -0.00044 0.00000 0.00812 0.00810 3.00538 D7 -2.97578 -0.00017 0.00000 -0.01747 -0.01745 -2.99323 D8 -0.00921 -0.00036 0.00000 -0.00091 -0.00092 -0.01013 D9 -0.50658 -0.00051 0.00000 0.03518 0.03521 -0.47137 D10 2.61764 -0.00002 0.00000 0.03550 0.03552 2.65316 D11 3.03398 -0.00024 0.00000 0.00714 0.00714 3.04113 D12 -0.12498 0.00024 0.00000 0.00746 0.00745 -0.11753 D13 2.90548 -0.00038 0.00000 0.01332 0.01333 2.91881 D14 -0.06057 -0.00013 0.00000 -0.00264 -0.00266 -0.06324 D15 -0.56769 0.00010 0.00000 0.03856 0.03863 -0.52906 D16 2.74944 0.00035 0.00000 0.02260 0.02264 2.77208 D17 1.15728 -0.00193 0.00000 0.01175 0.01173 1.16902 D18 -1.80877 -0.00168 0.00000 -0.00421 -0.00426 -1.81303 D19 0.54125 -0.00011 0.00000 -0.03074 -0.03083 0.51042 D20 -2.58869 -0.00051 0.00000 -0.02838 -0.02845 -2.61714 D21 -2.91957 0.00046 0.00000 -0.00639 -0.00641 -2.92598 D22 0.23368 0.00006 0.00000 -0.00402 -0.00404 0.22964 D23 -1.20331 0.00275 0.00000 -0.00988 -0.00983 -1.21314 D24 1.94994 0.00236 0.00000 -0.00751 -0.00745 1.94249 D25 -1.14270 0.00058 0.00000 0.03192 0.03188 -1.11083 D26 3.00852 0.00063 0.00000 0.03403 0.03403 3.04255 D27 0.94869 0.00118 0.00000 0.03871 0.03875 0.98745 D28 -0.01013 0.00054 0.00000 -0.00486 -0.00486 -0.01499 D29 -3.13399 0.00004 0.00000 -0.00517 -0.00517 -3.13915 D30 3.11934 0.00095 0.00000 -0.00730 -0.00732 3.11203 D31 -0.00451 0.00045 0.00000 -0.00761 -0.00762 -0.01213 D32 -0.02115 0.00023 0.00000 -0.00188 -0.00188 -0.02304 D33 3.12152 0.00025 0.00000 -0.00062 -0.00062 3.12090 D34 3.13321 -0.00020 0.00000 0.00068 0.00068 3.13390 D35 -0.00730 -0.00018 0.00000 0.00194 0.00195 -0.00535 D36 -3.13076 -0.00032 0.00000 -0.00059 -0.00058 -3.13134 D37 0.02093 -0.00028 0.00000 -0.00010 -0.00010 0.02083 D38 -0.00803 0.00021 0.00000 -0.00018 -0.00019 -0.00822 D39 -3.13952 0.00025 0.00000 0.00030 0.00030 -3.13923 D40 -1.81106 0.00023 0.00000 -0.03813 -0.03813 -1.84919 Item Value Threshold Converged? Maximum Force 0.008169 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.082268 0.001800 NO RMS Displacement 0.020452 0.001200 NO Predicted change in Energy= 1.332811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131699 -1.312826 1.569094 2 6 0 0.273236 0.061816 1.455665 3 6 0 -0.994409 -1.328039 -0.552745 4 6 0 -0.528597 -2.034619 0.552438 5 1 0 0.627146 -1.855826 2.374485 6 1 0 -0.535753 -3.118940 0.565906 7 1 0 -1.323242 -1.848223 -1.454622 8 1 0 0.861595 0.619323 2.185152 9 6 0 -1.417564 0.089172 -0.393413 10 6 0 -0.722410 0.839540 0.685917 11 6 0 -2.372752 0.610168 -1.175534 12 6 0 -0.978278 2.124613 0.972965 13 1 0 -2.866885 0.057792 -1.961934 14 1 0 -2.726835 1.628117 -1.085559 15 1 0 -1.702689 2.723979 0.442322 16 1 0 -0.471481 2.669624 1.755671 17 16 0 1.630312 0.013494 -0.437891 18 8 0 0.744795 -0.851673 -1.231163 19 8 0 1.989122 1.383404 -0.606605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386557 0.000000 3 C 2.402197 2.751787 0.000000 4 C 1.410874 2.419462 1.392000 0.000000 5 H 1.090400 2.155652 3.387724 2.165078 0.000000 6 H 2.171158 3.400492 2.160803 1.084428 2.493742 7 H 3.397994 3.829721 1.091835 2.166678 4.297224 8 H 2.155336 1.090473 3.838365 3.412007 2.493427 9 C 2.866574 2.505722 1.487594 2.489053 3.952862 10 C 2.478342 1.479418 2.511308 2.883777 3.455078 11 C 4.183678 3.771624 2.458524 3.658099 5.261478 12 C 3.661066 2.460573 3.774766 4.204553 4.515036 13 H 4.830969 4.641159 2.722592 4.020925 5.888524 14 H 4.885442 4.232203 3.467571 4.575032 5.946340 15 H 4.574974 3.466735 4.232100 4.902537 5.489627 16 H 4.032188 2.728602 4.645810 4.856020 4.697830 17 S 2.834246 2.330138 2.949925 3.136304 3.522806 18 O 2.903444 2.876782 1.926656 2.490405 3.744711 19 O 3.931074 2.990621 4.031908 4.400587 4.608090 6 7 8 9 10 6 H 0.000000 7 H 2.513442 0.000000 8 H 4.306872 4.910219 0.000000 9 C 3.462638 2.211009 3.482043 0.000000 10 C 3.964695 3.488119 2.192093 1.487025 0.000000 11 C 4.507041 2.687573 4.664257 1.339975 2.498247 12 C 5.277914 4.668576 2.668414 2.490578 1.341372 13 H 4.681428 2.504614 5.604926 2.135831 3.495857 14 H 5.482948 3.767123 4.959037 2.135792 2.788853 15 H 5.959590 4.964615 3.747344 2.778841 2.138082 16 H 5.909919 5.607354 2.482998 3.488892 2.134607 17 S 3.938475 3.636374 2.799698 3.049139 2.735068 18 O 3.163820 2.306474 3.721381 2.502560 2.947556 19 O 5.293475 4.704710 3.106291 3.650479 3.052672 11 12 13 14 15 11 C 0.000000 12 C 2.975592 0.000000 13 H 1.080607 4.056133 0.000000 14 H 1.081522 2.746175 1.803765 0.000000 15 H 2.744930 1.079625 3.774169 2.141077 0.000000 16 H 4.055632 1.080051 5.136167 3.774115 1.801031 17 S 4.113959 3.640341 4.748626 4.691610 4.385248 18 O 3.443715 4.084781 3.795443 4.268814 4.644999 19 O 4.466264 3.442368 5.212961 4.746528 4.065324 16 17 18 19 16 H 0.000000 17 S 4.035377 0.000000 18 O 4.774938 1.470352 0.000000 19 O 3.645446 1.426136 2.633247 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215023 -1.275635 1.589188 2 6 0 0.268878 0.103480 1.456222 3 6 0 -0.911092 -1.392149 -0.529501 4 6 0 -0.399697 -2.052113 0.584316 5 1 0 0.745155 -1.774712 2.400886 6 1 0 -0.338017 -3.134407 0.612949 7 1 0 -1.207635 -1.944803 -1.423224 8 1 0 0.821791 0.707408 2.176423 9 6 0 -1.423075 -0.002524 -0.388962 10 6 0 -0.775285 0.805562 0.678095 11 6 0 -2.410590 0.445764 -1.175972 12 6 0 -1.111738 2.075739 0.947778 13 1 0 -2.869880 -0.147871 -1.953380 14 1 0 -2.828412 1.440373 -1.099372 15 1 0 -1.873530 2.620413 0.410568 16 1 0 -0.639348 2.662774 1.721565 17 16 0 1.623390 0.114638 -0.439752 18 8 0 0.793342 -0.816047 -1.218714 19 8 0 1.894296 1.502032 -0.628457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970440 1.0986089 0.9344057 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4442905190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_exo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.001548 -0.002804 0.010425 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953160226737E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092813 0.000549652 0.000276887 2 6 -0.000447825 -0.000514408 0.000464857 3 6 -0.000979174 -0.000428012 0.000688156 4 6 -0.000255952 0.000250248 -0.000706582 5 1 0.000079180 -0.000035237 -0.000041160 6 1 0.000109764 -0.000007192 -0.000082859 7 1 0.000246084 0.000089763 0.000012240 8 1 0.000018069 0.000007091 -0.000032027 9 6 0.000354465 -0.000136596 0.000063736 10 6 0.000126126 -0.000101554 -0.000092664 11 6 -0.000000994 0.000014818 -0.000070435 12 6 0.000031590 0.000035751 -0.000010422 13 1 0.000000005 0.000000872 -0.000006612 14 1 -0.000007730 -0.000000201 0.000004213 15 1 -0.000007802 -0.000001162 0.000007419 16 1 0.000006999 0.000005138 -0.000003284 17 16 -0.000207055 0.000087015 -0.000597589 18 8 0.000708579 0.000234289 0.000237287 19 8 0.000132857 -0.000050275 -0.000111160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979174 RMS 0.000285754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001576389 RMS 0.000262384 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06117 0.00186 0.00950 0.01082 0.01310 Eigenvalues --- 0.01692 0.01824 0.01931 0.01992 0.02125 Eigenvalues --- 0.02399 0.02884 0.03732 0.04166 0.04445 Eigenvalues --- 0.04565 0.06765 0.07881 0.08254 0.08538 Eigenvalues --- 0.08597 0.10174 0.10440 0.10681 0.10800 Eigenvalues --- 0.10907 0.13745 0.14653 0.14869 0.15726 Eigenvalues --- 0.17981 0.19578 0.26019 0.26398 0.26846 Eigenvalues --- 0.26901 0.27291 0.27931 0.27994 0.28060 Eigenvalues --- 0.31683 0.36899 0.37390 0.39314 0.45817 Eigenvalues --- 0.50345 0.57398 0.61602 0.74285 0.75698 Eigenvalues --- 0.77651 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 D4 1 -0.75679 -0.21073 0.19986 -0.18915 0.17754 R18 D10 D19 D16 R2 1 0.17523 -0.17401 0.16298 -0.15760 -0.13962 RFO step: Lambda0=2.628576685D-05 Lambda=-1.92650829D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00526731 RMS(Int)= 0.00002306 Iteration 2 RMS(Cart)= 0.00004047 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62021 -0.00054 0.00000 0.00136 0.00136 2.62157 R2 2.66617 0.00027 0.00000 -0.00172 -0.00172 2.66445 R3 2.06056 0.00002 0.00000 0.00003 0.00003 2.06059 R4 2.06069 -0.00001 0.00000 -0.00007 -0.00007 2.06063 R5 2.79569 -0.00002 0.00000 0.00004 0.00004 2.79573 R6 2.63050 -0.00050 0.00000 0.00171 0.00171 2.63221 R7 2.06327 -0.00013 0.00000 -0.00017 -0.00017 2.06310 R8 2.81114 -0.00022 0.00000 0.00023 0.00023 2.81138 R9 3.64085 0.00081 0.00000 -0.01756 -0.01756 3.62330 R10 2.04927 0.00001 0.00000 -0.00001 -0.00001 2.04927 R11 2.81007 0.00007 0.00000 -0.00006 -0.00006 2.81001 R12 2.53219 0.00005 0.00000 -0.00001 -0.00001 2.53218 R13 2.53483 0.00003 0.00000 0.00000 0.00000 2.53483 R14 2.04205 0.00000 0.00000 0.00003 0.00003 2.04209 R15 2.04378 0.00000 0.00000 0.00008 0.00008 2.04386 R16 2.04020 0.00000 0.00000 -0.00004 -0.00004 2.04015 R17 2.04100 0.00000 0.00000 -0.00003 -0.00003 2.04097 R18 2.77856 -0.00041 0.00000 0.00217 0.00217 2.78074 R19 2.69501 0.00000 0.00000 0.00032 0.00032 2.69533 A1 2.08981 -0.00011 0.00000 -0.00048 -0.00048 2.08932 A2 2.10336 0.00007 0.00000 -0.00028 -0.00028 2.10308 A3 2.08303 0.00004 0.00000 0.00059 0.00059 2.08361 A4 2.10274 0.00004 0.00000 -0.00066 -0.00066 2.10208 A5 2.08868 0.00001 0.00000 -0.00081 -0.00081 2.08787 A6 2.02909 0.00001 0.00000 -0.00010 -0.00010 2.02899 A7 2.11153 -0.00009 0.00000 -0.00029 -0.00029 2.11125 A8 2.08718 -0.00010 0.00000 -0.00068 -0.00068 2.08649 A9 1.67398 0.00045 0.00000 -0.00093 -0.00093 1.67304 A10 2.04507 0.00021 0.00000 0.00064 0.00064 2.04571 A11 1.66977 -0.00047 0.00000 -0.00100 -0.00100 1.66877 A12 1.62977 -0.00004 0.00000 0.00311 0.00311 1.63288 A13 2.05900 0.00027 0.00000 -0.00035 -0.00035 2.05864 A14 2.10097 -0.00009 0.00000 0.00088 0.00088 2.10185 A15 2.11204 -0.00017 0.00000 -0.00083 -0.00083 2.11121 A16 2.01031 0.00000 0.00000 -0.00033 -0.00033 2.00998 A17 2.10676 -0.00002 0.00000 0.00002 0.00002 2.10678 A18 2.16602 0.00002 0.00000 0.00033 0.00033 2.16635 A19 2.01196 0.00006 0.00000 -0.00052 -0.00053 2.01144 A20 2.11843 -0.00005 0.00000 0.00046 0.00047 2.11889 A21 2.15266 -0.00001 0.00000 0.00008 0.00008 2.15274 A22 2.15554 0.00000 0.00000 0.00008 0.00008 2.15561 A23 2.15409 0.00000 0.00000 -0.00009 -0.00009 2.15400 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15876 0.00000 0.00000 0.00006 0.00006 2.15882 A26 2.15198 0.00000 0.00000 -0.00003 -0.00003 2.15194 A27 1.97240 0.00000 0.00000 -0.00003 -0.00003 1.97238 A28 2.28221 -0.00003 0.00000 -0.00108 -0.00108 2.28114 A29 2.09343 0.00158 0.00000 0.00223 0.00223 2.09566 D1 -3.04067 0.00003 0.00000 -0.00042 -0.00042 -3.04109 D2 0.48766 -0.00013 0.00000 0.00422 0.00422 0.49188 D3 -0.02665 0.00000 0.00000 -0.00200 -0.00200 -0.02866 D4 -2.78151 -0.00015 0.00000 0.00263 0.00263 -2.77888 D5 0.02228 -0.00004 0.00000 0.00001 0.00001 0.02228 D6 3.00538 0.00002 0.00000 -0.00216 -0.00217 3.00321 D7 -2.99323 -0.00002 0.00000 0.00164 0.00164 -2.99159 D8 -0.01013 0.00004 0.00000 -0.00053 -0.00053 -0.01066 D9 -0.47137 0.00019 0.00000 -0.00527 -0.00527 -0.47664 D10 2.65316 0.00010 0.00000 -0.00403 -0.00403 2.64914 D11 3.04113 0.00003 0.00000 -0.00072 -0.00072 3.04041 D12 -0.11753 -0.00006 0.00000 0.00053 0.00053 -0.11700 D13 2.91881 0.00002 0.00000 -0.00182 -0.00182 2.91699 D14 -0.06324 -0.00004 0.00000 0.00020 0.00020 -0.06303 D15 -0.52906 0.00013 0.00000 -0.00295 -0.00295 -0.53200 D16 2.77208 0.00006 0.00000 -0.00092 -0.00092 2.77116 D17 1.16902 0.00032 0.00000 0.00001 0.00001 1.16902 D18 -1.81303 0.00025 0.00000 0.00203 0.00203 -1.81100 D19 0.51042 -0.00009 0.00000 0.00162 0.00162 0.51204 D20 -2.61714 -0.00002 0.00000 -0.00004 -0.00004 -2.61718 D21 -2.92598 -0.00004 0.00000 0.00039 0.00038 -2.92560 D22 0.22964 0.00002 0.00000 -0.00127 -0.00127 0.22837 D23 -1.21314 -0.00057 0.00000 0.00098 0.00098 -1.21215 D24 1.94249 -0.00050 0.00000 -0.00067 -0.00067 1.94182 D25 -1.11083 -0.00036 0.00000 -0.01211 -0.01211 -1.12293 D26 3.04255 -0.00026 0.00000 -0.01146 -0.01146 3.03109 D27 0.98745 -0.00041 0.00000 -0.01244 -0.01244 0.97501 D28 -0.01499 -0.00013 0.00000 0.00226 0.00226 -0.01274 D29 -3.13915 -0.00004 0.00000 0.00098 0.00098 -3.13817 D30 3.11203 -0.00020 0.00000 0.00398 0.00398 3.11600 D31 -0.01213 -0.00011 0.00000 0.00270 0.00270 -0.00944 D32 -0.02304 -0.00004 0.00000 0.00137 0.00137 -0.02166 D33 3.12090 -0.00004 0.00000 0.00116 0.00116 3.12206 D34 3.13390 0.00003 0.00000 -0.00043 -0.00043 3.13346 D35 -0.00535 0.00003 0.00000 -0.00064 -0.00064 -0.00600 D36 -3.13134 0.00006 0.00000 -0.00070 -0.00070 -3.13204 D37 0.02083 0.00006 0.00000 -0.00097 -0.00097 0.01987 D38 -0.00822 -0.00004 0.00000 0.00065 0.00065 -0.00757 D39 -3.13923 -0.00004 0.00000 0.00038 0.00038 -3.13885 D40 -1.84919 -0.00037 0.00000 0.00382 0.00382 -1.84538 Item Value Threshold Converged? Maximum Force 0.001576 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.028881 0.001800 NO RMS Displacement 0.005276 0.001200 NO Predicted change in Energy= 3.516033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130787 -1.313839 1.570403 2 6 0 0.275015 0.061101 1.455224 3 6 0 -0.992129 -1.327445 -0.552842 4 6 0 -0.529147 -2.034793 0.554177 5 1 0 0.625528 -1.856568 2.376435 6 1 0 -0.537322 -3.119113 0.566767 7 1 0 -1.319132 -1.847647 -1.455263 8 1 0 0.863220 0.617970 2.185267 9 6 0 -1.415771 0.089722 -0.393266 10 6 0 -0.721784 0.839245 0.687358 11 6 0 -2.368798 0.611510 -1.177486 12 6 0 -0.978627 2.123795 0.975882 13 1 0 -2.861686 0.059611 -1.965026 14 1 0 -2.722339 1.629739 -1.088069 15 1 0 -1.703495 2.723246 0.446009 16 1 0 -0.472366 2.668198 1.759337 17 16 0 1.624502 0.017679 -0.438407 18 8 0 0.741448 -0.858480 -1.224461 19 8 0 1.979106 1.386964 -0.621888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387274 0.000000 3 C 2.401936 2.750645 0.000000 4 C 1.409965 2.418953 1.392905 0.000000 5 H 1.090418 2.156141 3.387838 2.164639 0.000000 6 H 2.170869 3.400443 2.161122 1.084424 2.494221 7 H 3.397332 3.828258 1.091743 2.167244 4.296939 8 H 2.155551 1.090436 3.837213 3.411201 2.493267 9 C 2.866674 2.505293 1.487716 2.489440 3.952997 10 C 2.478390 1.479437 2.511121 2.883563 3.454799 11 C 4.183991 3.771453 2.458646 3.658673 5.261914 12 C 3.660817 2.460913 3.774685 4.204013 4.514216 13 H 4.831203 4.640798 2.722762 4.021648 5.889031 14 H 4.885944 4.232387 3.467713 4.575572 5.946876 15 H 4.574594 3.466992 4.232239 4.902012 5.488678 16 H 4.031886 2.729105 4.645588 4.855281 4.696773 17 S 2.835391 2.325691 2.944353 3.136251 3.526200 18 O 2.896812 2.871219 1.917366 2.482273 3.738458 19 O 3.939132 2.996036 4.025050 4.402600 4.619806 6 7 8 9 10 6 H 0.000000 7 H 2.513257 0.000000 8 H 4.306606 4.908705 0.000000 9 C 3.462652 2.211464 3.481620 0.000000 10 C 3.964488 3.488128 2.192016 1.486994 0.000000 11 C 4.507135 2.688198 4.664128 1.339971 2.498432 12 C 5.277330 4.668915 2.668805 2.490606 1.341374 13 H 4.681553 2.505387 5.604608 2.135886 3.496019 14 H 5.483100 3.767762 4.959299 2.135773 2.789130 15 H 5.958834 4.965444 3.747697 2.778960 2.138099 16 H 5.909265 5.607451 2.483675 3.488875 2.134576 17 S 3.939965 3.630209 2.797063 3.041462 2.728988 18 O 3.155030 2.297327 3.717657 2.498713 2.945907 19 O 5.296229 4.694209 3.117158 3.641469 3.051054 11 12 13 14 15 11 C 0.000000 12 C 2.976001 0.000000 13 H 1.080625 4.056564 0.000000 14 H 1.081563 2.746729 1.803822 0.000000 15 H 2.745505 1.079602 3.774844 2.141774 0.000000 16 H 4.056026 1.080034 5.136580 3.774718 1.800983 17 S 4.104304 3.634861 4.739009 4.681434 4.379252 18 O 3.440451 4.085846 3.791293 4.267044 4.647255 19 O 4.451324 3.441507 5.196071 4.730735 4.060494 16 17 18 19 16 H 0.000000 17 S 4.031399 0.000000 18 O 4.776384 1.471502 0.000000 19 O 3.649864 1.426306 2.633801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215389 -1.284686 1.584852 2 6 0 0.269620 0.095640 1.457238 3 6 0 -0.903824 -1.390668 -0.537747 4 6 0 -0.395896 -2.056293 0.575418 5 1 0 0.744328 -1.786691 2.395546 6 1 0 -0.333305 -3.138679 0.597777 7 1 0 -1.196008 -1.939209 -1.435318 8 1 0 0.820092 0.696259 2.182006 9 6 0 -1.419063 -0.002782 -0.390776 10 6 0 -0.775675 0.800134 0.682783 11 6 0 -2.403949 0.448622 -1.179293 12 6 0 -1.115843 2.067738 0.959826 13 1 0 -2.859620 -0.141336 -1.961638 14 1 0 -2.823193 1.442379 -1.098912 15 1 0 -1.878175 2.613815 0.424858 16 1 0 -0.646338 2.651051 1.738148 17 16 0 1.619441 0.123297 -0.436451 18 8 0 0.795594 -0.815662 -1.214237 19 8 0 1.883982 1.511091 -0.632396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951485 1.1019005 0.9366252 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5571243411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_exo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002124 0.000330 -0.001187 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953574150839E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004983 -0.000051391 0.000000577 2 6 0.000001783 0.000088610 -0.000056518 3 6 0.000020222 -0.000005636 -0.000078159 4 6 -0.000009625 0.000008283 0.000079969 5 1 0.000008305 -0.000002958 -0.000004858 6 1 0.000010401 -0.000004762 -0.000006643 7 1 0.000010220 0.000005772 0.000003383 8 1 0.000002625 -0.000001988 -0.000001713 9 6 0.000012571 -0.000015427 0.000028357 10 6 -0.000020064 0.000005254 0.000005961 11 6 0.000003320 0.000002537 -0.000004712 12 6 0.000000599 0.000004134 -0.000000969 13 1 -0.000000773 -0.000000442 -0.000000674 14 1 -0.000000140 0.000001636 -0.000000206 15 1 0.000001104 0.000000685 0.000000049 16 1 -0.000001444 -0.000000197 -0.000000135 17 16 0.000143320 -0.000029482 0.000031100 18 8 -0.000125982 -0.000002543 -0.000040789 19 8 -0.000051460 -0.000002087 0.000045981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143320 RMS 0.000035953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133626 RMS 0.000032488 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06275 0.00174 0.01012 0.01095 0.01347 Eigenvalues --- 0.01695 0.01817 0.01929 0.01989 0.02133 Eigenvalues --- 0.02397 0.02886 0.03936 0.04341 0.04475 Eigenvalues --- 0.04570 0.06780 0.07893 0.08277 0.08538 Eigenvalues --- 0.08597 0.10188 0.10438 0.10682 0.10800 Eigenvalues --- 0.10906 0.13748 0.14668 0.14871 0.15733 Eigenvalues --- 0.17980 0.19814 0.26021 0.26398 0.26846 Eigenvalues --- 0.26901 0.27292 0.27932 0.27999 0.28063 Eigenvalues --- 0.32018 0.36937 0.37393 0.39336 0.45831 Eigenvalues --- 0.50343 0.57400 0.61711 0.74272 0.75696 Eigenvalues --- 0.77648 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 D10 1 -0.75926 -0.21293 0.19821 -0.18808 -0.17595 R18 D4 D19 D16 R2 1 0.17487 0.16973 0.15858 -0.14598 -0.13719 RFO step: Lambda0=1.333542014D-07 Lambda=-9.61332916D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091843 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62157 0.00008 0.00000 -0.00009 -0.00009 2.62148 R2 2.66445 0.00000 0.00000 0.00015 0.00015 2.66460 R3 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R5 2.79573 -0.00003 0.00000 -0.00007 -0.00007 2.79566 R6 2.63221 0.00004 0.00000 -0.00012 -0.00012 2.63209 R7 2.06310 -0.00001 0.00000 -0.00006 -0.00006 2.06304 R8 2.81138 0.00001 0.00000 -0.00005 -0.00005 2.81133 R9 3.62330 -0.00005 0.00000 0.00113 0.00113 3.62442 R10 2.04927 0.00000 0.00000 0.00003 0.00003 2.04929 R11 2.81001 -0.00003 0.00000 -0.00004 -0.00004 2.80997 R12 2.53218 0.00000 0.00000 0.00003 0.00003 2.53221 R13 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R14 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78074 0.00008 0.00000 -0.00003 -0.00003 2.78071 R19 2.69533 -0.00002 0.00000 0.00001 0.00001 2.69534 A1 2.08932 0.00001 0.00000 -0.00003 -0.00003 2.08930 A2 2.10308 0.00000 0.00000 0.00007 0.00007 2.10315 A3 2.08361 -0.00001 0.00000 -0.00008 -0.00008 2.08353 A4 2.10208 -0.00001 0.00000 0.00009 0.00009 2.10217 A5 2.08787 0.00001 0.00000 0.00005 0.00005 2.08792 A6 2.02899 0.00000 0.00000 0.00002 0.00002 2.02901 A7 2.11125 0.00004 0.00000 0.00015 0.00015 2.11139 A8 2.08649 -0.00001 0.00000 0.00004 0.00004 2.08654 A9 1.67304 -0.00005 0.00000 0.00026 0.00026 1.67331 A10 2.04571 -0.00003 0.00000 0.00004 0.00004 2.04575 A11 1.66877 0.00002 0.00000 -0.00043 -0.00043 1.66834 A12 1.63288 0.00003 0.00000 -0.00061 -0.00061 1.63227 A13 2.05864 -0.00003 0.00000 0.00007 0.00007 2.05871 A14 2.10185 0.00002 0.00000 -0.00010 -0.00010 2.10174 A15 2.11121 0.00001 0.00000 -0.00005 -0.00005 2.11117 A16 2.00998 0.00004 0.00000 0.00011 0.00011 2.01009 A17 2.10678 -0.00002 0.00000 -0.00005 -0.00005 2.10674 A18 2.16635 -0.00002 0.00000 -0.00006 -0.00006 2.16629 A19 2.01144 -0.00003 0.00000 -0.00001 -0.00001 2.01143 A20 2.11889 0.00001 0.00000 -0.00003 -0.00003 2.11886 A21 2.15274 0.00001 0.00000 0.00004 0.00004 2.15278 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A27 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A28 2.28114 0.00002 0.00000 -0.00008 -0.00008 2.28105 A29 2.09566 -0.00009 0.00000 0.00029 0.00029 2.09595 D1 -3.04109 0.00000 0.00000 0.00019 0.00019 -3.04090 D2 0.49188 0.00000 0.00000 -0.00027 -0.00027 0.49161 D3 -0.02866 0.00000 0.00000 -0.00011 -0.00011 -0.02877 D4 -2.77888 0.00000 0.00000 -0.00057 -0.00057 -2.77945 D5 0.02228 0.00002 0.00000 0.00025 0.00025 0.02254 D6 3.00321 0.00000 0.00000 -0.00032 -0.00032 3.00289 D7 -2.99159 0.00002 0.00000 0.00054 0.00054 -2.99105 D8 -0.01066 0.00000 0.00000 -0.00004 -0.00004 -0.01070 D9 -0.47664 -0.00002 0.00000 -0.00019 -0.00019 -0.47684 D10 2.64914 0.00000 0.00000 -0.00022 -0.00022 2.64892 D11 3.04041 -0.00001 0.00000 -0.00064 -0.00064 3.03976 D12 -0.11700 0.00000 0.00000 -0.00067 -0.00067 -0.11767 D13 2.91699 -0.00001 0.00000 -0.00062 -0.00062 2.91636 D14 -0.06303 0.00001 0.00000 -0.00004 -0.00004 -0.06307 D15 -0.53200 0.00000 0.00000 0.00024 0.00024 -0.53176 D16 2.77116 0.00001 0.00000 0.00083 0.00083 2.77199 D17 1.16902 -0.00001 0.00000 -0.00031 -0.00031 1.16871 D18 -1.81100 0.00001 0.00000 0.00028 0.00028 -1.81072 D19 0.51204 0.00000 0.00000 -0.00067 -0.00067 0.51137 D20 -2.61718 -0.00001 0.00000 -0.00102 -0.00102 -2.61820 D21 -2.92560 0.00002 0.00000 0.00018 0.00018 -2.92542 D22 0.22837 0.00001 0.00000 -0.00017 -0.00017 0.22820 D23 -1.21215 0.00005 0.00000 -0.00062 -0.00062 -1.21277 D24 1.94182 0.00004 0.00000 -0.00098 -0.00098 1.94084 D25 -1.12293 0.00011 0.00000 0.00244 0.00244 -1.12049 D26 3.03109 0.00008 0.00000 0.00232 0.00232 3.03341 D27 0.97501 0.00010 0.00000 0.00242 0.00242 0.97743 D28 -0.01274 0.00002 0.00000 0.00060 0.00060 -0.01213 D29 -3.13817 0.00000 0.00000 0.00063 0.00063 -3.13754 D30 3.11600 0.00003 0.00000 0.00097 0.00097 3.11697 D31 -0.00944 0.00001 0.00000 0.00100 0.00100 -0.00844 D32 -0.02166 0.00001 0.00000 0.00028 0.00028 -0.02139 D33 3.12206 0.00001 0.00000 0.00026 0.00026 3.12232 D34 3.13346 -0.00001 0.00000 -0.00011 -0.00011 3.13335 D35 -0.00600 -0.00001 0.00000 -0.00013 -0.00013 -0.00613 D36 -3.13204 -0.00001 0.00000 0.00008 0.00008 -3.13196 D37 0.01987 -0.00001 0.00000 0.00010 0.00010 0.01996 D38 -0.00757 0.00001 0.00000 0.00005 0.00005 -0.00752 D39 -3.13885 0.00001 0.00000 0.00007 0.00007 -3.13878 D40 -1.84538 0.00013 0.00000 0.00172 0.00172 -1.84366 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005200 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-4.139890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131191 -1.313519 1.570250 2 6 0 0.275125 0.061388 1.454882 3 6 0 -0.992802 -1.327603 -0.552494 4 6 0 -0.529299 -2.034664 0.554409 5 1 0 0.626711 -1.856216 2.375831 6 1 0 -0.536991 -3.119004 0.566994 7 1 0 -1.319733 -1.847832 -1.454889 8 1 0 0.863819 0.618465 2.184380 9 6 0 -1.416074 0.089674 -0.393160 10 6 0 -0.722025 0.839308 0.687316 11 6 0 -2.368670 0.611651 -1.177802 12 6 0 -0.979103 2.123772 0.976023 13 1 0 -2.861575 0.059739 -1.965320 14 1 0 -2.721812 1.630050 -1.088763 15 1 0 -1.704290 2.723080 0.446428 16 1 0 -0.472717 2.668236 1.759352 17 16 0 1.625416 0.016166 -0.438807 18 8 0 0.740761 -0.857915 -1.225346 19 8 0 1.979077 1.386120 -0.619137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387226 0.000000 3 C 2.402000 2.750726 0.000000 4 C 1.410046 2.418964 1.392841 0.000000 5 H 1.090423 2.156146 3.387823 2.164666 0.000000 6 H 2.170891 3.400408 2.161049 1.084440 2.494139 7 H 3.397372 3.828245 1.091713 2.167250 4.296874 8 H 2.155565 1.090441 3.837278 3.411257 2.493375 9 C 2.866698 2.505237 1.487690 2.489392 3.953071 10 C 2.478349 1.479400 2.511166 2.883492 3.454855 11 C 4.184181 3.771401 2.458603 3.658801 5.262223 12 C 3.660714 2.460858 3.774724 4.203888 4.514245 13 H 4.831432 4.640761 2.722702 4.021824 5.889364 14 H 4.886162 4.232312 3.467676 4.575726 5.947275 15 H 4.574505 3.466939 4.232268 4.901877 5.488727 16 H 4.031728 2.729034 4.645627 4.855137 4.696749 17 S 2.834974 2.326238 2.945115 3.136109 3.524970 18 O 2.897328 2.871508 1.917962 2.483007 3.738729 19 O 3.936514 2.993312 4.025021 4.401241 4.616435 6 7 8 9 10 6 H 0.000000 7 H 2.513279 0.000000 8 H 4.306609 4.908645 0.000000 9 C 3.462701 2.211443 3.481558 0.000000 10 C 3.964461 3.488126 2.192002 1.486971 0.000000 11 C 4.507454 2.688141 4.664044 1.339986 2.498387 12 C 5.277259 4.668940 2.668790 2.490614 1.341375 13 H 4.681955 2.505323 5.604529 2.135897 3.495980 14 H 5.483474 3.767697 4.959185 2.135784 2.789064 15 H 5.958781 4.965494 3.747675 2.778993 2.138099 16 H 5.909145 5.607464 2.483654 3.488870 2.134571 17 S 3.939153 3.630539 2.797124 3.042721 2.730603 18 O 3.155576 2.297447 3.717671 2.498479 2.945944 19 O 5.294681 4.694579 3.113326 3.641276 3.049881 11 12 13 14 15 11 C 0.000000 12 C 2.975965 0.000000 13 H 1.080622 4.056529 0.000000 14 H 1.081562 2.746659 1.803819 0.000000 15 H 2.745480 1.079601 3.774814 2.141699 0.000000 16 H 4.055991 1.080034 5.136543 3.774655 1.800987 17 S 4.105294 3.636931 4.739750 4.682463 4.381548 18 O 3.439542 4.085880 3.790313 4.265916 4.647217 19 O 4.451384 3.440857 5.196480 4.730582 4.060798 16 17 18 19 16 H 0.000000 17 S 4.033304 0.000000 18 O 4.776473 1.471488 0.000000 19 O 3.648606 1.426313 2.633744 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218465 -1.282023 1.585925 2 6 0 0.270119 0.098194 1.456593 3 6 0 -0.902505 -1.392676 -0.535580 4 6 0 -0.392534 -2.055944 0.577979 5 1 0 0.749330 -1.782207 2.396493 6 1 0 -0.327701 -3.138189 0.601487 7 1 0 -1.194105 -1.942692 -1.432402 8 1 0 0.820396 0.700728 2.179926 9 6 0 -1.419566 -0.005333 -0.390150 10 6 0 -0.776973 0.799908 0.682112 11 6 0 -2.405093 0.443828 -1.179170 12 6 0 -1.119304 2.067160 0.958097 13 1 0 -2.860152 -0.147733 -1.960656 14 1 0 -2.825523 1.437186 -1.100078 15 1 0 -1.883050 2.611259 0.423133 16 1 0 -0.650296 2.652151 1.735459 17 16 0 1.620023 0.124222 -0.437732 18 8 0 0.795633 -0.814955 -1.214653 19 8 0 1.881252 1.512864 -0.632158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953616 1.1016906 0.9365539 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5577481349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_exo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000509 -0.000169 -0.000729 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953544536202E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002858 -0.000011672 -0.000005095 2 6 0.000001107 -0.000010424 0.000016633 3 6 -0.000015485 0.000006471 0.000004619 4 6 0.000010824 0.000000518 0.000003019 5 1 -0.000001366 -0.000000466 0.000000867 6 1 -0.000001227 0.000000182 0.000002874 7 1 -0.000002935 -0.000004732 0.000003065 8 1 -0.000001116 0.000001213 0.000000878 9 6 0.000002489 -0.000002478 -0.000003913 10 6 0.000002340 0.000001780 -0.000007643 11 6 -0.000002212 -0.000000265 0.000003103 12 6 0.000002156 0.000000371 -0.000002087 13 1 0.000000350 0.000000209 -0.000000229 14 1 -0.000000032 -0.000000081 -0.000000005 15 1 -0.000000030 0.000000066 -0.000000124 16 1 0.000000629 0.000000112 -0.000000179 17 16 -0.000033683 0.000019633 0.000031498 18 8 0.000018135 -0.000005882 -0.000029045 19 8 0.000022915 0.000005446 -0.000018239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033683 RMS 0.000010060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054434 RMS 0.000009338 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05952 0.00114 0.00824 0.01070 0.01314 Eigenvalues --- 0.01691 0.01818 0.01927 0.01981 0.02137 Eigenvalues --- 0.02447 0.02884 0.04045 0.04419 0.04561 Eigenvalues --- 0.05149 0.06789 0.07910 0.08449 0.08545 Eigenvalues --- 0.08597 0.10203 0.10439 0.10682 0.10801 Eigenvalues --- 0.10907 0.13751 0.14679 0.14870 0.15737 Eigenvalues --- 0.17981 0.20167 0.26023 0.26401 0.26846 Eigenvalues --- 0.26901 0.27292 0.27932 0.28006 0.28065 Eigenvalues --- 0.32172 0.36971 0.37391 0.39354 0.45830 Eigenvalues --- 0.50338 0.57410 0.61787 0.74243 0.75693 Eigenvalues --- 0.77636 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 D10 1 -0.76237 -0.20915 0.19699 -0.18649 -0.17299 R18 D4 D19 D16 R2 1 0.16888 0.16862 0.15960 -0.14538 -0.13393 RFO step: Lambda0=4.600683494D-09 Lambda=-8.70922052D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040681 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 0.00000 0.00000 0.00005 0.00005 2.62152 R2 2.66460 -0.00001 0.00000 -0.00007 -0.00007 2.66453 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79566 0.00001 0.00000 0.00003 0.00003 2.79569 R6 2.63209 0.00001 0.00000 0.00005 0.00005 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 2.81133 -0.00001 0.00000 0.00000 0.00000 2.81133 R9 3.62442 0.00002 0.00000 -0.00033 -0.00033 3.62409 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80997 0.00001 0.00000 0.00001 0.00001 2.80998 R12 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R13 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78071 0.00002 0.00000 0.00006 0.00006 2.78077 R19 2.69534 0.00001 0.00000 0.00000 0.00000 2.69534 A1 2.08930 -0.00001 0.00000 -0.00001 -0.00001 2.08928 A2 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10314 A3 2.08353 0.00000 0.00000 0.00003 0.00003 2.08356 A4 2.10217 0.00000 0.00000 -0.00002 -0.00002 2.10214 A5 2.08792 0.00000 0.00000 0.00001 0.00001 2.08792 A6 2.02901 0.00000 0.00000 -0.00001 -0.00001 2.02900 A7 2.11139 -0.00001 0.00000 -0.00005 -0.00005 2.11134 A8 2.08654 0.00000 0.00000 -0.00008 -0.00008 2.08646 A9 1.67331 0.00002 0.00000 0.00018 0.00018 1.67349 A10 2.04575 0.00001 0.00000 0.00006 0.00006 2.04581 A11 1.66834 0.00000 0.00000 0.00000 0.00000 1.66834 A12 1.63227 -0.00002 0.00000 0.00005 0.00005 1.63232 A13 2.05871 0.00001 0.00000 0.00000 0.00000 2.05871 A14 2.10174 -0.00001 0.00000 0.00002 0.00002 2.10176 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11116 A16 2.01009 -0.00001 0.00000 -0.00003 -0.00003 2.01006 A17 2.10674 0.00001 0.00000 0.00002 0.00002 2.10675 A18 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A19 2.01143 0.00001 0.00000 -0.00001 -0.00001 2.01142 A20 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A21 2.15278 0.00000 0.00000 0.00000 0.00000 2.15278 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A27 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28105 0.00000 0.00000 0.00002 0.00002 2.28108 A29 2.09595 -0.00001 0.00000 -0.00011 -0.00011 2.09584 D1 -3.04090 0.00000 0.00000 -0.00001 -0.00001 -3.04091 D2 0.49161 0.00000 0.00000 0.00008 0.00008 0.49169 D3 -0.02877 0.00000 0.00000 0.00001 0.00001 -0.02877 D4 -2.77945 0.00000 0.00000 0.00010 0.00010 -2.77935 D5 0.02254 -0.00001 0.00000 -0.00012 -0.00012 0.02242 D6 3.00289 0.00000 0.00000 -0.00003 -0.00003 3.00286 D7 -2.99105 0.00000 0.00000 -0.00013 -0.00013 -2.99118 D8 -0.01070 0.00000 0.00000 -0.00004 -0.00004 -0.01075 D9 -0.47684 0.00001 0.00000 0.00026 0.00026 -0.47658 D10 2.64892 0.00000 0.00000 0.00028 0.00028 2.64920 D11 3.03976 0.00000 0.00000 0.00035 0.00035 3.04011 D12 -0.11767 0.00000 0.00000 0.00037 0.00037 -0.11729 D13 2.91636 0.00000 0.00000 0.00008 0.00008 2.91644 D14 -0.06307 0.00000 0.00000 -0.00001 -0.00001 -0.06308 D15 -0.53176 0.00000 0.00000 -0.00017 -0.00017 -0.53193 D16 2.77199 0.00000 0.00000 -0.00026 -0.00026 2.77173 D17 1.16871 -0.00001 0.00000 -0.00002 -0.00002 1.16869 D18 -1.81072 -0.00001 0.00000 -0.00011 -0.00011 -1.81084 D19 0.51137 0.00000 0.00000 0.00049 0.00049 0.51186 D20 -2.61820 0.00000 0.00000 0.00058 0.00058 -2.61762 D21 -2.92542 0.00000 0.00000 0.00023 0.00023 -2.92518 D22 0.22820 0.00000 0.00000 0.00032 0.00032 0.22852 D23 -1.21277 -0.00001 0.00000 0.00027 0.00027 -1.21251 D24 1.94084 -0.00001 0.00000 0.00035 0.00035 1.94120 D25 -1.12049 -0.00003 0.00000 0.00008 0.00008 -1.12041 D26 3.03341 -0.00002 0.00000 0.00010 0.00010 3.03351 D27 0.97743 -0.00002 0.00000 0.00003 0.00003 0.97746 D28 -0.01213 -0.00001 0.00000 -0.00051 -0.00051 -0.01265 D29 -3.13754 0.00000 0.00000 -0.00054 -0.00054 -3.13809 D30 3.11697 -0.00001 0.00000 -0.00061 -0.00061 3.11637 D31 -0.00844 -0.00001 0.00000 -0.00064 -0.00064 -0.00907 D32 -0.02139 0.00000 0.00000 -0.00009 -0.00009 -0.02148 D33 3.12232 0.00000 0.00000 -0.00010 -0.00010 3.12222 D34 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D35 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D36 -3.13196 0.00000 0.00000 -0.00004 -0.00004 -3.13200 D37 0.01996 0.00000 0.00000 -0.00004 -0.00004 0.01992 D38 -0.00752 0.00000 0.00000 -0.00001 -0.00001 -0.00753 D39 -3.13878 0.00000 0.00000 -0.00001 -0.00001 -3.13879 D40 -1.84366 -0.00005 0.00000 -0.00133 -0.00133 -1.84498 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001405 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-4.124575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3928 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4877 -DE/DX = 0.0 ! ! R9 R(3,18) 1.918 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,11) 1.34 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0806 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0816 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0796 -DE/DX = 0.0 ! ! R17 R(12,16) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5018 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3776 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4452 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.6288 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.2537 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9739 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.5497 -DE/DX = 0.0 ! ! A9 A(4,3,18) 95.8734 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2128 -DE/DX = 0.0 ! ! A11 A(7,3,18) 95.589 -DE/DX = 0.0 ! ! A12 A(9,3,18) 93.5223 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9555 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.421 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.961 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.1695 -DE/DX = 0.0 ! ! A17 A(3,9,11) 120.7071 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.1194 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2464 -DE/DX = 0.0 ! ! A20 A(2,10,12) 121.4016 -DE/DX = 0.0 ! ! A21 A(9,10,12) 123.3454 -DE/DX = 0.0 ! ! A22 A(9,11,13) 123.5075 -DE/DX = 0.0 ! ! A23 A(9,11,14) 123.4151 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0773 -DE/DX = 0.0 ! ! A25 A(10,12,15) 123.6916 -DE/DX = 0.0 ! ! A26 A(10,12,16) 123.2966 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0094 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6948 -DE/DX = 0.0 ! ! A29 A(3,18,17) 120.089 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2307 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 28.1672 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6485 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -159.2506 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.2914 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.0527 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3747 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.6133 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -27.3208 -DE/DX = 0.0 ! ! D10 D(1,2,10,12) 151.7717 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 174.1657 -DE/DX = 0.0 ! ! D12 D(8,2,10,12) -6.7418 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.0953 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.6137 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -30.4678 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 158.8231 -DE/DX = 0.0 ! ! D17 D(18,3,4,1) 66.9622 -DE/DX = 0.0 ! ! D18 D(18,3,4,6) -103.7468 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 29.2995 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) -150.0117 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -167.6141 -DE/DX = 0.0 ! ! D22 D(7,3,9,11) 13.0748 -DE/DX = 0.0 ! ! D23 D(18,3,9,10) -69.4869 -DE/DX = 0.0 ! ! D24 D(18,3,9,11) 111.202 -DE/DX = 0.0 ! ! D25 D(4,3,18,17) -64.1996 -DE/DX = 0.0 ! ! D26 D(7,3,18,17) 173.8017 -DE/DX = 0.0 ! ! D27 D(9,3,18,17) 56.0025 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -0.6952 -DE/DX = 0.0 ! ! D29 D(3,9,10,12) -179.7679 -DE/DX = 0.0 ! ! D30 D(11,9,10,2) 178.5894 -DE/DX = 0.0 ! ! D31 D(11,9,10,12) -0.4833 -DE/DX = 0.0 ! ! D32 D(3,9,11,13) -1.2254 -DE/DX = 0.0 ! ! D33 D(3,9,11,14) 178.8957 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) 179.5277 -DE/DX = 0.0 ! ! D35 D(10,9,11,14) -0.3512 -DE/DX = 0.0 ! ! D36 D(2,10,12,15) -179.4481 -DE/DX = 0.0 ! ! D37 D(2,10,12,16) 1.1439 -DE/DX = 0.0 ! ! D38 D(9,10,12,15) -0.4308 -DE/DX = 0.0 ! ! D39 D(9,10,12,16) -179.8387 -DE/DX = 0.0 ! ! D40 D(19,17,18,3) -105.6338 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131191 -1.313519 1.570250 2 6 0 0.275125 0.061388 1.454882 3 6 0 -0.992802 -1.327603 -0.552494 4 6 0 -0.529299 -2.034664 0.554409 5 1 0 0.626711 -1.856216 2.375831 6 1 0 -0.536991 -3.119004 0.566994 7 1 0 -1.319733 -1.847832 -1.454889 8 1 0 0.863819 0.618465 2.184380 9 6 0 -1.416074 0.089674 -0.393160 10 6 0 -0.722025 0.839308 0.687316 11 6 0 -2.368670 0.611651 -1.177802 12 6 0 -0.979103 2.123772 0.976023 13 1 0 -2.861575 0.059739 -1.965320 14 1 0 -2.721812 1.630050 -1.088763 15 1 0 -1.704290 2.723080 0.446428 16 1 0 -0.472717 2.668236 1.759352 17 16 0 1.625416 0.016166 -0.438807 18 8 0 0.740761 -0.857915 -1.225346 19 8 0 1.979077 1.386120 -0.619137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387226 0.000000 3 C 2.402000 2.750726 0.000000 4 C 1.410046 2.418964 1.392841 0.000000 5 H 1.090423 2.156146 3.387823 2.164666 0.000000 6 H 2.170891 3.400408 2.161049 1.084440 2.494139 7 H 3.397372 3.828245 1.091713 2.167250 4.296874 8 H 2.155565 1.090441 3.837278 3.411257 2.493375 9 C 2.866698 2.505237 1.487690 2.489392 3.953071 10 C 2.478349 1.479400 2.511166 2.883492 3.454855 11 C 4.184181 3.771401 2.458603 3.658801 5.262223 12 C 3.660714 2.460858 3.774724 4.203888 4.514245 13 H 4.831432 4.640761 2.722702 4.021824 5.889364 14 H 4.886162 4.232312 3.467676 4.575726 5.947275 15 H 4.574505 3.466939 4.232268 4.901877 5.488727 16 H 4.031728 2.729034 4.645627 4.855137 4.696749 17 S 2.834974 2.326238 2.945115 3.136109 3.524970 18 O 2.897328 2.871508 1.917962 2.483007 3.738729 19 O 3.936514 2.993312 4.025021 4.401241 4.616435 6 7 8 9 10 6 H 0.000000 7 H 2.513279 0.000000 8 H 4.306609 4.908645 0.000000 9 C 3.462701 2.211443 3.481558 0.000000 10 C 3.964461 3.488126 2.192002 1.486971 0.000000 11 C 4.507454 2.688141 4.664044 1.339986 2.498387 12 C 5.277259 4.668940 2.668790 2.490614 1.341375 13 H 4.681955 2.505323 5.604529 2.135897 3.495980 14 H 5.483474 3.767697 4.959185 2.135784 2.789064 15 H 5.958781 4.965494 3.747675 2.778993 2.138099 16 H 5.909145 5.607464 2.483654 3.488870 2.134571 17 S 3.939153 3.630539 2.797124 3.042721 2.730603 18 O 3.155576 2.297447 3.717671 2.498479 2.945944 19 O 5.294681 4.694579 3.113326 3.641276 3.049881 11 12 13 14 15 11 C 0.000000 12 C 2.975965 0.000000 13 H 1.080622 4.056529 0.000000 14 H 1.081562 2.746659 1.803819 0.000000 15 H 2.745480 1.079601 3.774814 2.141699 0.000000 16 H 4.055991 1.080034 5.136543 3.774655 1.800987 17 S 4.105294 3.636931 4.739750 4.682463 4.381548 18 O 3.439542 4.085880 3.790313 4.265916 4.647217 19 O 4.451384 3.440857 5.196480 4.730582 4.060798 16 17 18 19 16 H 0.000000 17 S 4.033304 0.000000 18 O 4.776473 1.471488 0.000000 19 O 3.648606 1.426313 2.633744 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218465 -1.282023 1.585925 2 6 0 0.270119 0.098194 1.456593 3 6 0 -0.902505 -1.392676 -0.535580 4 6 0 -0.392534 -2.055944 0.577979 5 1 0 0.749330 -1.782207 2.396493 6 1 0 -0.327701 -3.138189 0.601487 7 1 0 -1.194105 -1.942692 -1.432402 8 1 0 0.820396 0.700728 2.179926 9 6 0 -1.419566 -0.005333 -0.390150 10 6 0 -0.776973 0.799908 0.682112 11 6 0 -2.405093 0.443828 -1.179170 12 6 0 -1.119304 2.067160 0.958097 13 1 0 -2.860152 -0.147733 -1.960656 14 1 0 -2.825523 1.437186 -1.100078 15 1 0 -1.883050 2.611259 0.423133 16 1 0 -0.650296 2.652151 1.735459 17 16 0 1.620023 0.124222 -0.437732 18 8 0 0.795633 -0.814955 -1.214653 19 8 0 1.881252 1.512864 -0.632158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953616 1.1016906 0.9365539 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16843 -1.10718 -1.07133 -1.01435 -0.99005 Alpha occ. eigenvalues -- -0.89902 -0.84808 -0.77211 -0.74853 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60731 -0.60118 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53932 -0.52506 -0.51866 -0.51033 -0.49098 Alpha occ. eigenvalues -- -0.47187 -0.45400 -0.44348 -0.43330 -0.42617 Alpha occ. eigenvalues -- -0.40266 -0.36911 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03076 -0.01504 0.02236 0.02841 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13395 0.13875 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17307 0.18841 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20987 0.21170 0.21470 0.21975 0.22279 Alpha virt. eigenvalues -- 0.22701 0.22843 0.23896 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16843 -1.10718 -1.07133 -1.01435 -0.99005 1 1 C 1S 0.09751 -0.28305 -0.16299 0.39600 -0.11293 2 1PX -0.00431 0.04001 0.03127 -0.01926 -0.03151 3 1PY 0.03261 -0.04330 -0.03443 -0.00733 -0.12232 4 1PZ -0.03773 0.08731 0.03378 -0.06429 -0.04831 5 2 C 1S 0.13613 -0.25190 -0.18791 0.16746 -0.33900 6 1PX -0.00149 0.06299 0.05362 0.03957 0.04876 7 1PY -0.01142 0.07133 0.01124 -0.16968 -0.05821 8 1PZ -0.05513 0.04920 0.02276 0.03362 0.00311 9 3 C 1S 0.08534 -0.30689 -0.16308 0.07344 0.37940 10 1PX 0.02475 -0.03346 0.03788 0.08482 -0.03940 11 1PY 0.03191 -0.05145 -0.02827 -0.11755 0.01496 12 1PZ 0.02666 -0.07934 -0.05411 0.10508 0.00061 13 4 C 1S 0.07804 -0.28543 -0.14949 0.33850 0.18687 14 1PX 0.00902 -0.00748 0.01288 0.05060 -0.06064 15 1PY 0.04382 -0.11363 -0.05613 0.06457 0.01336 16 1PZ -0.00472 0.01958 -0.00357 0.05449 -0.11478 17 5 H 1S 0.02571 -0.08307 -0.04978 0.15432 -0.04953 18 6 H 1S 0.01823 -0.08182 -0.04336 0.12600 0.07650 19 7 H 1S 0.02076 -0.09668 -0.05226 0.00661 0.17541 20 8 H 1S 0.04512 -0.06916 -0.06751 0.04976 -0.16006 21 9 C 1S 0.09642 -0.29669 -0.24427 -0.34332 0.25801 22 1PX 0.03862 -0.04827 0.00089 0.09996 -0.08157 23 1PY -0.00437 0.03574 -0.00902 -0.13116 -0.13782 24 1PZ 0.01847 -0.03500 -0.02843 0.05454 -0.14814 25 10 C 1S 0.12203 -0.26230 -0.25376 -0.26368 -0.35633 26 1PX 0.03361 -0.00500 0.00983 0.11130 -0.06774 27 1PY -0.03006 0.07157 0.01769 -0.11319 -0.12608 28 1PZ -0.01254 0.01806 0.00648 0.07670 -0.13455 29 11 C 1S 0.02796 -0.12918 -0.14393 -0.36947 0.27114 30 1PX 0.01888 -0.05783 -0.04947 -0.08632 0.05896 31 1PY -0.00556 0.02875 0.01933 0.01325 -0.08013 32 1PZ 0.01252 -0.04594 -0.04696 -0.07879 0.02177 33 12 C 1S 0.04177 -0.10384 -0.14565 -0.28321 -0.36019 34 1PX 0.01344 -0.01283 -0.01499 0.00339 -0.05886 35 1PY -0.02794 0.06512 0.07019 0.08495 0.10807 36 1PZ -0.00763 0.01556 0.01750 0.04938 -0.00806 37 13 H 1S 0.00801 -0.04389 -0.04800 -0.13016 0.12838 38 14 H 1S 0.00938 -0.04275 -0.05449 -0.15696 0.07420 39 15 H 1S 0.01220 -0.03656 -0.05407 -0.13036 -0.11571 40 16 H 1S 0.01453 -0.03217 -0.04941 -0.09146 -0.15501 41 17 S 1S 0.61124 0.09351 0.11892 -0.00070 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0.94871 29 11 C 1S 1.12366 30 1PX 1.02644 31 1PY 1.12478 32 1PZ 1.04498 33 12 C 1S 1.12163 34 1PX 1.09719 35 1PY 1.03473 36 1PZ 1.10445 37 13 H 1S 0.84341 38 14 H 1S 0.83887 39 15 H 1S 0.84106 40 16 H 1S 0.83899 41 17 S 1S 1.88223 42 1PX 0.81800 43 1PY 0.79124 44 1PZ 0.86866 45 1D 0 0.06629 46 1D+1 0.02966 47 1D-1 0.09145 48 1D+2 0.12388 49 1D-2 0.15868 50 18 O 1S 1.88942 51 1PX 1.51515 52 1PY 1.55277 53 1PZ 1.65351 54 19 O 1S 1.87499 55 1PX 1.59921 56 1PY 1.44863 57 1PZ 1.68962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005642 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877269 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339789 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863397 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833277 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 C 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0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843407 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838875 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841056 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838989 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830087 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610843 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612442 Mulliken charges: 1 1 C -0.005642 2 C -0.345791 3 C 0.122731 4 C -0.339789 5 H 0.136603 6 H 0.166723 7 H 0.143174 8 H 0.167771 9 C -0.021855 10 C 0.069638 11 C -0.319862 12 C -0.358002 13 H 0.156593 14 H 0.161125 15 H 0.158944 16 H 0.161011 17 S 1.169913 18 O -0.610843 19 O -0.612442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130961 2 C -0.178020 3 C 0.265905 4 C -0.173066 9 C -0.021855 10 C 0.069638 11 C -0.002143 12 C -0.038047 17 S 1.169913 18 O -0.610843 19 O -0.612442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6120 Y= -1.0782 Z= 1.4834 Tot= 1.9333 N-N= 3.495577481349D+02 E-N=-6.274496215444D+02 KE=-3.453935450921D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168431 -0.927411 2 O -1.107176 -1.027364 3 O -1.071325 -0.931055 4 O -1.014345 -1.021964 5 O -0.990047 -1.003306 6 O -0.899021 -0.909162 7 O -0.848084 -0.862472 8 O -0.772114 -0.773504 9 O -0.748535 -0.638186 10 O -0.716582 -0.719294 11 O -0.633569 -0.629361 12 O -0.607312 -0.580547 13 O -0.601184 -0.604338 14 O -0.586707 -0.497701 15 O -0.546535 -0.405637 16 O -0.539322 -0.464986 17 O -0.525063 -0.511759 18 O -0.518659 -0.434598 19 O -0.510330 -0.528869 20 O -0.490984 -0.485162 21 O -0.471874 -0.380348 22 O -0.454001 -0.435153 23 O -0.443479 -0.394791 24 O -0.433303 -0.382080 25 O -0.426171 -0.355458 26 O -0.402659 -0.386119 27 O -0.369113 -0.361199 28 O -0.350106 -0.281301 29 O -0.307695 -0.336553 30 V -0.030759 -0.282044 31 V -0.015042 -0.177695 32 V 0.022359 -0.140955 33 V 0.028414 -0.244808 34 V 0.044687 -0.247430 35 V 0.084182 -0.212018 36 V 0.101592 -0.068051 37 V 0.133948 -0.221188 38 V 0.138748 -0.224527 39 V 0.152084 -0.239701 40 V 0.166336 -0.180804 41 V 0.173065 -0.214219 42 V 0.188414 -0.249076 43 V 0.195944 -0.212937 44 V 0.208041 -0.210266 45 V 0.209874 -0.233818 46 V 0.211700 -0.217160 47 V 0.214700 -0.225426 48 V 0.219747 -0.241868 49 V 0.222788 -0.243525 50 V 0.227012 -0.244676 51 V 0.228428 -0.232229 52 V 0.238956 -0.253142 53 V 0.275048 -0.067959 54 V 0.285032 -0.126670 55 V 0.290434 -0.107147 56 V 0.297711 -0.108777 57 V 0.326596 -0.045351 Total kinetic energy from orbitals=-3.453935450921D+01 1|1| IMPERIAL COLLEGE-CHWS-120|FTS|RPM6|ZDO|C8H8O2S1|ST4215|24-Oct-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.1311907384, -1.3135185307,1.5702502478|C,0.2751252556,0.0613881781,1.4548817787|C, -0.992801648,-1.3276031218,-0.552494465|C,-0.5292988293,-2.0346644684, 0.5544094216|H,0.6267109608,-1.856216226,2.3758313884|H,-0.5369911752, -3.1190038048,0.5669937772|H,-1.3197330943,-1.8478320722,-1.4548886086 |H,0.8638191785,0.6184647055,2.1843798964|C,-1.416074211,0.089674075,- 0.3931595798|C,-0.722024718,0.8393082167,0.687316229|C,-2.3686702183,0 .6116505024,-1.1778022454|C,-0.979103427,2.1237718459,0.9760230521|H,- 2.8615747571,0.0597390782,-1.9653195413|H,-2.7218121128,1.6300504904,- 1.0887628049|H,-1.704290088,2.7230801896,0.4464275549|H,-0.4727168067, 2.6682357742,1.7593524357|S,1.6254159581,0.0161661046,-0.4388065018|O, 0.740761031,-0.8579149495,-1.2253464739|O,1.9790769633,1.3861200129,-0 .6191365609||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=5.11 5e-009|RMSF=1.006e-005|Dipole=-0.2691304,-0.4130054,0.5792385|PG=C01 [ X(C8H8O2S1)]||@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 24 17:39:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_exo_TS_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1311907384,-1.3135185307,1.5702502478 C,0,0.2751252556,0.0613881781,1.4548817787 C,0,-0.992801648,-1.3276031218,-0.552494465 C,0,-0.5292988293,-2.0346644684,0.5544094216 H,0,0.6267109608,-1.856216226,2.3758313884 H,0,-0.5369911752,-3.1190038048,0.5669937772 H,0,-1.3197330943,-1.8478320722,-1.4548886086 H,0,0.8638191785,0.6184647055,2.1843798964 C,0,-1.416074211,0.089674075,-0.3931595798 C,0,-0.722024718,0.8393082167,0.687316229 C,0,-2.3686702183,0.6116505024,-1.1778022454 C,0,-0.979103427,2.1237718459,0.9760230521 H,0,-2.8615747571,0.0597390782,-1.9653195413 H,0,-2.7218121128,1.6300504904,-1.0887628049 H,0,-1.704290088,2.7230801896,0.4464275549 H,0,-0.4727168067,2.6682357742,1.7593524357 S,0,1.6254159581,0.0161661046,-0.4388065018 O,0,0.740761031,-0.8579149495,-1.2253464739 O,0,1.9790769633,1.3861200129,-0.6191365609 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3928 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.918 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.34 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.08 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.708 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5018 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3776 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4452 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.6288 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.2537 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.9739 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 119.5497 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 95.8734 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 117.2128 calculate D2E/DX2 analytically ! ! A11 A(7,3,18) 95.589 calculate D2E/DX2 analytically ! ! A12 A(9,3,18) 93.5223 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.9555 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.421 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.961 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.1695 calculate D2E/DX2 analytically ! ! A17 A(3,9,11) 120.7071 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 124.1194 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.2464 calculate D2E/DX2 analytically ! ! A20 A(2,10,12) 121.4016 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 123.3454 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 123.5075 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 123.4151 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.0773 calculate D2E/DX2 analytically ! ! A25 A(10,12,15) 123.6916 calculate D2E/DX2 analytically ! ! A26 A(10,12,16) 123.2966 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 113.0094 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6948 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 120.089 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.2307 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 28.1672 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.6485 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -159.2506 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.2914 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 172.0527 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -171.3747 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.6133 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -27.3208 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,12) 151.7717 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 174.1657 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,12) -6.7418 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.0953 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.6137 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -30.4678 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 158.8231 calculate D2E/DX2 analytically ! ! D17 D(18,3,4,1) 66.9622 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,6) -103.7468 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 29.2995 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) -150.0117 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -167.6141 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,11) 13.0748 calculate D2E/DX2 analytically ! ! D23 D(18,3,9,10) -69.4869 calculate D2E/DX2 analytically ! ! D24 D(18,3,9,11) 111.202 calculate D2E/DX2 analytically ! ! D25 D(4,3,18,17) -64.1996 calculate D2E/DX2 analytically ! ! D26 D(7,3,18,17) 173.8017 calculate D2E/DX2 analytically ! ! D27 D(9,3,18,17) 56.0025 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) -0.6952 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,12) -179.7679 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,2) 178.5894 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,12) -0.4833 calculate D2E/DX2 analytically ! ! D32 D(3,9,11,13) -1.2254 calculate D2E/DX2 analytically ! ! D33 D(3,9,11,14) 178.8957 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) 179.5277 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,14) -0.3512 calculate D2E/DX2 analytically ! ! D36 D(2,10,12,15) -179.4481 calculate D2E/DX2 analytically ! ! D37 D(2,10,12,16) 1.1439 calculate D2E/DX2 analytically ! ! D38 D(9,10,12,15) -0.4308 calculate D2E/DX2 analytically ! ! D39 D(9,10,12,16) -179.8387 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) -105.6338 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131191 -1.313519 1.570250 2 6 0 0.275125 0.061388 1.454882 3 6 0 -0.992802 -1.327603 -0.552494 4 6 0 -0.529299 -2.034664 0.554409 5 1 0 0.626711 -1.856216 2.375831 6 1 0 -0.536991 -3.119004 0.566994 7 1 0 -1.319733 -1.847832 -1.454889 8 1 0 0.863819 0.618465 2.184380 9 6 0 -1.416074 0.089674 -0.393160 10 6 0 -0.722025 0.839308 0.687316 11 6 0 -2.368670 0.611651 -1.177802 12 6 0 -0.979103 2.123772 0.976023 13 1 0 -2.861575 0.059739 -1.965320 14 1 0 -2.721812 1.630050 -1.088763 15 1 0 -1.704290 2.723080 0.446428 16 1 0 -0.472717 2.668236 1.759352 17 16 0 1.625416 0.016166 -0.438807 18 8 0 0.740761 -0.857915 -1.225346 19 8 0 1.979077 1.386120 -0.619137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387226 0.000000 3 C 2.402000 2.750726 0.000000 4 C 1.410046 2.418964 1.392841 0.000000 5 H 1.090423 2.156146 3.387823 2.164666 0.000000 6 H 2.170891 3.400408 2.161049 1.084440 2.494139 7 H 3.397372 3.828245 1.091713 2.167250 4.296874 8 H 2.155565 1.090441 3.837278 3.411257 2.493375 9 C 2.866698 2.505237 1.487690 2.489392 3.953071 10 C 2.478349 1.479400 2.511166 2.883492 3.454855 11 C 4.184181 3.771401 2.458603 3.658801 5.262223 12 C 3.660714 2.460858 3.774724 4.203888 4.514245 13 H 4.831432 4.640761 2.722702 4.021824 5.889364 14 H 4.886162 4.232312 3.467676 4.575726 5.947275 15 H 4.574505 3.466939 4.232268 4.901877 5.488727 16 H 4.031728 2.729034 4.645627 4.855137 4.696749 17 S 2.834974 2.326238 2.945115 3.136109 3.524970 18 O 2.897328 2.871508 1.917962 2.483007 3.738729 19 O 3.936514 2.993312 4.025021 4.401241 4.616435 6 7 8 9 10 6 H 0.000000 7 H 2.513279 0.000000 8 H 4.306609 4.908645 0.000000 9 C 3.462701 2.211443 3.481558 0.000000 10 C 3.964461 3.488126 2.192002 1.486971 0.000000 11 C 4.507454 2.688141 4.664044 1.339986 2.498387 12 C 5.277259 4.668940 2.668790 2.490614 1.341375 13 H 4.681955 2.505323 5.604529 2.135897 3.495980 14 H 5.483474 3.767697 4.959185 2.135784 2.789064 15 H 5.958781 4.965494 3.747675 2.778993 2.138099 16 H 5.909145 5.607464 2.483654 3.488870 2.134571 17 S 3.939153 3.630539 2.797124 3.042721 2.730603 18 O 3.155576 2.297447 3.717671 2.498479 2.945944 19 O 5.294681 4.694579 3.113326 3.641276 3.049881 11 12 13 14 15 11 C 0.000000 12 C 2.975965 0.000000 13 H 1.080622 4.056529 0.000000 14 H 1.081562 2.746659 1.803819 0.000000 15 H 2.745480 1.079601 3.774814 2.141699 0.000000 16 H 4.055991 1.080034 5.136543 3.774655 1.800987 17 S 4.105294 3.636931 4.739750 4.682463 4.381548 18 O 3.439542 4.085880 3.790313 4.265916 4.647217 19 O 4.451384 3.440857 5.196480 4.730582 4.060798 16 17 18 19 16 H 0.000000 17 S 4.033304 0.000000 18 O 4.776473 1.471488 0.000000 19 O 3.648606 1.426313 2.633744 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218465 -1.282023 1.585925 2 6 0 0.270119 0.098194 1.456593 3 6 0 -0.902505 -1.392676 -0.535580 4 6 0 -0.392534 -2.055944 0.577979 5 1 0 0.749330 -1.782207 2.396493 6 1 0 -0.327701 -3.138189 0.601487 7 1 0 -1.194105 -1.942692 -1.432402 8 1 0 0.820396 0.700728 2.179926 9 6 0 -1.419566 -0.005333 -0.390150 10 6 0 -0.776973 0.799908 0.682112 11 6 0 -2.405093 0.443828 -1.179170 12 6 0 -1.119304 2.067160 0.958097 13 1 0 -2.860152 -0.147733 -1.960656 14 1 0 -2.825523 1.437186 -1.100078 15 1 0 -1.883050 2.611259 0.423133 16 1 0 -0.650296 2.652151 1.735459 17 16 0 1.620023 0.124222 -0.437732 18 8 0 0.795633 -0.814955 -1.214653 19 8 0 1.881252 1.512864 -0.632158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953616 1.1016906 0.9365539 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.412839231967 -2.422672468789 2.996964559681 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.510451272334 0.185560653154 2.752561274528 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 -1.705488067157 -2.631776951599 -1.012098804192 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 -0.741782562529 -3.885171336717 1.092221611410 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.416027867924 -3.367884057338 4.528716002518 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.619265962188 -5.930317244735 1.136645750175 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 H7 Shell 7 S 6 bf 19 - 19 -2.256530699479 -3.671155952526 -2.706847280994 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 20 - 20 1.550323180653 1.324183800609 4.119463729298 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 C9 Shell 9 SP 6 bf 21 - 24 -2.682590543364 -0.010078499257 -0.737277046084 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 C10 Shell 10 SP 6 bf 25 - 28 -1.468266288914 1.511606529044 1.289004206554 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -4.544967684067 0.838714296023 -2.228307856972 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 C12 Shell 12 SP 6 bf 33 - 36 -2.115178490392 3.906366896587 1.810541547782 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 H13 Shell 13 S 6 bf 37 - 37 -5.404904162911 -0.279175645958 -3.705102703301 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.339464689994 2.715887882752 -2.078845744848 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.558448711051 4.934564383617 0.799605708167 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.228882158136 5.011838790774 3.279542064238 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.061400126586 0.234744839340 -0.827194137158 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.503528828214 -1.540042310162 -2.295360596649 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 3.555051434604 2.858898047998 -1.194605439222 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5577481349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\Exercise 3\Bad DA\bad_exo_TS_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953544535946E-02 A.U. after 2 cycles NFock= 1 Conv=0.64D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.76D-08 Max=2.83D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.25D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16843 -1.10718 -1.07133 -1.01435 -0.99005 Alpha occ. eigenvalues -- -0.89902 -0.84808 -0.77211 -0.74853 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60731 -0.60118 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53932 -0.52506 -0.51866 -0.51033 -0.49098 Alpha occ. eigenvalues -- -0.47187 -0.45400 -0.44348 -0.43330 -0.42617 Alpha occ. eigenvalues -- -0.40266 -0.36911 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03076 -0.01504 0.02236 0.02841 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13395 0.13875 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17307 0.18841 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20987 0.21170 0.21470 0.21975 0.22279 Alpha virt. eigenvalues -- 0.22701 0.22843 0.23896 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16843 -1.10718 -1.07133 -1.01435 -0.99005 1 1 C 1S 0.09751 -0.28305 -0.16299 0.39600 -0.11293 2 1PX -0.00431 0.04001 0.03127 -0.01926 -0.03151 3 1PY 0.03261 -0.04330 -0.03443 -0.00733 -0.12232 4 1PZ -0.03773 0.08731 0.03378 -0.06429 -0.04831 5 2 C 1S 0.13613 -0.25190 -0.18791 0.16746 -0.33900 6 1PX -0.00149 0.06299 0.05362 0.03957 0.04876 7 1PY -0.01142 0.07133 0.01124 -0.16968 -0.05821 8 1PZ -0.05513 0.04920 0.02276 0.03362 0.00311 9 3 C 1S 0.08534 -0.30689 -0.16308 0.07344 0.37940 10 1PX 0.02475 -0.03346 0.03788 0.08482 -0.03940 11 1PY 0.03191 -0.05145 -0.02827 -0.11755 0.01496 12 1PZ 0.02666 -0.07934 -0.05411 0.10508 0.00061 13 4 C 1S 0.07804 -0.28543 -0.14949 0.33850 0.18687 14 1PX 0.00902 -0.00748 0.01288 0.05060 -0.06064 15 1PY 0.04382 -0.11363 -0.05613 0.06457 0.01336 16 1PZ -0.00472 0.01958 -0.00357 0.05449 -0.11478 17 5 H 1S 0.02571 -0.08307 -0.04978 0.15432 -0.04953 18 6 H 1S 0.01823 -0.08182 -0.04336 0.12600 0.07650 19 7 H 1S 0.02076 -0.09668 -0.05226 0.00661 0.17541 20 8 H 1S 0.04512 -0.06916 -0.06751 0.04976 -0.16006 21 9 C 1S 0.09642 -0.29669 -0.24427 -0.34332 0.25801 22 1PX 0.03862 -0.04827 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1PY 0.10539 0.14089 -0.17735 -0.00798 -0.17910 24 1PZ -0.11541 -0.08516 -0.21664 -0.03613 -0.06257 25 10 C 1S -0.14367 -0.12560 -0.21662 -0.03475 -0.20502 26 1PX 0.04440 -0.13606 0.14303 0.08768 -0.13465 27 1PY -0.15769 0.24421 0.14907 0.02423 0.07229 28 1PZ -0.02114 0.00192 0.22554 0.04799 -0.10410 29 11 C 1S 0.37685 0.25401 0.17504 0.10566 -0.22440 30 1PX 0.01632 -0.06097 -0.11016 -0.06734 0.15785 31 1PY -0.00806 0.06971 -0.04465 0.01525 -0.12646 32 1PZ 0.01200 -0.02094 -0.14257 -0.05519 0.09132 33 12 C 1S -0.31332 0.32629 0.18665 -0.00413 0.24493 34 1PX -0.01847 -0.05548 0.03883 0.02792 -0.09340 35 1PY 0.03380 0.06693 0.13318 0.01896 0.20244 36 1PZ 0.00026 -0.01790 0.10706 0.02075 0.00353 37 13 H 1S 0.16671 0.11901 0.18434 0.08553 -0.14793 38 14 H 1S 0.16066 0.17274 0.08384 0.07085 -0.19842 39 15 H 1S -0.12194 0.20296 0.08706 -0.00994 0.20650 40 16 H 1S -0.13802 0.15015 0.18451 0.01924 0.16157 41 17 S 1S 0.04860 -0.00901 -0.07795 0.48628 0.16505 42 1PX -0.00660 0.04608 0.00319 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8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612442 Mulliken charges: 1 1 C -0.005642 2 C -0.345791 3 C 0.122731 4 C -0.339789 5 H 0.136603 6 H 0.166723 7 H 0.143174 8 H 0.167771 9 C -0.021855 10 C 0.069638 11 C -0.319862 12 C -0.358002 13 H 0.156593 14 H 0.161125 15 H 0.158944 16 H 0.161011 17 S 1.169913 18 O -0.610843 19 O -0.612442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130961 2 C -0.178020 3 C 0.265905 4 C -0.173066 9 C -0.021855 10 C 0.069638 11 C -0.002143 12 C -0.038047 17 S 1.169913 18 O -0.610843 19 O -0.612442 APT charges: 1 1 C 0.315977 2 C -0.604609 3 C 0.317584 4 C -0.749281 5 H 0.156095 6 H 0.217128 7 H 0.142609 8 H 0.180109 9 C -0.021332 10 C 0.124495 11 C -0.384182 12 C -0.441883 13 H 0.211946 14 H 0.162697 15 H 0.158394 16 H 0.213616 17 S 1.197283 18 O -0.518649 19 O -0.677995 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472072 2 C -0.424499 3 C 0.460193 4 C -0.532153 9 C -0.021332 10 C 0.124495 11 C -0.009539 12 C -0.069873 17 S 1.197283 18 O -0.518649 19 O -0.677995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6120 Y= -1.0782 Z= 1.4834 Tot= 1.9333 N-N= 3.495577481349D+02 E-N=-6.274496215392D+02 KE=-3.453935450962D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168431 -0.927411 2 O -1.107176 -1.027364 3 O -1.071325 -0.931055 4 O -1.014345 -1.021964 5 O -0.990047 -1.003306 6 O -0.899021 -0.909162 7 O -0.848084 -0.862472 8 O -0.772114 -0.773504 9 O -0.748535 -0.638186 10 O -0.716582 -0.719294 11 O -0.633569 -0.629361 12 O -0.607312 -0.580547 13 O -0.601184 -0.604338 14 O -0.586707 -0.497701 15 O -0.546535 -0.405637 16 O -0.539322 -0.464986 17 O -0.525063 -0.511759 18 O -0.518659 -0.434598 19 O -0.510330 -0.528869 20 O -0.490984 -0.485162 21 O -0.471874 -0.380348 22 O -0.454001 -0.435153 23 O -0.443479 -0.394791 24 O -0.433303 -0.382080 25 O -0.426171 -0.355458 26 O -0.402659 -0.386119 27 O -0.369113 -0.361199 28 O -0.350106 -0.281301 29 O -0.307695 -0.336553 30 V -0.030759 -0.282044 31 V -0.015042 -0.177695 32 V 0.022359 -0.140955 33 V 0.028414 -0.244808 34 V 0.044687 -0.247430 35 V 0.084182 -0.212018 36 V 0.101592 -0.068051 37 V 0.133948 -0.221188 38 V 0.138748 -0.224527 39 V 0.152084 -0.239701 40 V 0.166336 -0.180804 41 V 0.173065 -0.214219 42 V 0.188414 -0.249076 43 V 0.195944 -0.212937 44 V 0.208041 -0.210266 45 V 0.209874 -0.233817 46 V 0.211700 -0.217160 47 V 0.214700 -0.225426 48 V 0.219747 -0.241868 49 V 0.222788 -0.243525 50 V 0.227012 -0.244676 51 V 0.228428 -0.232229 52 V 0.238956 -0.253142 53 V 0.275048 -0.067959 54 V 0.285032 -0.126670 55 V 0.290434 -0.107147 56 V 0.297711 -0.108777 57 V 0.326596 -0.045351 Total kinetic energy from orbitals=-3.453935450962D+01 Exact polarizability: 93.798 11.150 130.103 19.069 6.243 92.232 Approx polarizability: 69.691 17.843 123.343 17.775 5.525 75.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.6234 -1.9259 -1.8353 -0.0537 0.0328 0.3287 Low frequencies --- 1.8626 53.3655 97.5808 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9239438 14.0429286 46.6202780 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.6234 53.3655 97.5808 Red. masses -- 9.3121 4.0850 6.4747 Frc consts -- 1.2780 0.0069 0.0363 IR Inten -- 36.8131 0.2379 1.9925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 2 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 3 6 0.45 0.19 -0.24 -0.02 0.00 0.06 0.02 -0.01 -0.03 4 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 5 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 6 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 7 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 8 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 9 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 10 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 11 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 12 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 13 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 14 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 15 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 16 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 17 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 18 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 19 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 4 5 6 A A A Frequencies -- 146.6589 181.2999 222.1612 Red. masses -- 6.8141 10.3271 5.5464 Frc consts -- 0.0864 0.2000 0.1613 IR Inten -- 5.2098 0.3214 14.9469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 2 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 3 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 4 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 5 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 6 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 7 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 8 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 9 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 10 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 11 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 12 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 13 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 14 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 15 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 16 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 17 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 18 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.02 -0.16 19 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8086 296.6241 327.8609 Red. masses -- 4.6259 11.4329 3.0782 Frc consts -- 0.1742 0.5927 0.1949 IR Inten -- 13.9257 40.6570 16.4873 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 2 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 3 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 4 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 5 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 6 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 7 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 8 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 9 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 10 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 11 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 12 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.20 13 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 14 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 15 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.19 -0.28 -0.37 16 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 17 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 18 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 19 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 10 11 12 A A A Frequencies -- 334.9448 401.4508 427.4155 Red. masses -- 7.2377 2.5833 3.0212 Frc consts -- 0.4784 0.2453 0.3252 IR Inten -- 71.8673 0.0322 2.6730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 2 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.01 -0.10 3 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 4 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 5 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 6 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 7 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 8 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 9 6 0.14 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 10 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 11 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 12 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 13 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 14 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 15 1 -0.17 -0.22 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 16 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 17 16 -0.20 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 18 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 19 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3226 490.9742 550.0818 Red. masses -- 2.7427 3.6169 3.3712 Frc consts -- 0.3350 0.5137 0.6010 IR Inten -- 7.1910 3.2526 3.2689 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 2 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 3 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 4 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 5 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 6 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 7 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 8 1 -0.08 0.10 0.02 0.16 -0.03 0.05 0.02 0.13 0.17 9 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 10 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 11 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 12 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 13 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 14 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 15 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.30 16 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 17 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 18 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8328 603.7258 720.9585 Red. masses -- 1.1844 1.4059 3.5489 Frc consts -- 0.2486 0.3019 1.0868 IR Inten -- 5.4571 5.3269 5.5889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 -0.02 -0.02 0.07 2 6 0.06 0.02 -0.04 0.03 0.05 0.03 0.02 -0.03 -0.07 3 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 -0.07 -0.03 -0.02 4 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 0.04 0.05 -0.02 5 1 -0.11 0.02 0.05 0.01 0.00 -0.07 -0.06 -0.02 0.09 6 1 0.13 0.02 -0.04 -0.03 0.05 0.02 0.10 0.05 -0.05 7 1 -0.09 -0.02 0.01 0.13 0.04 -0.13 -0.32 -0.15 0.14 8 1 0.15 0.03 -0.12 0.08 0.05 -0.02 0.27 0.03 -0.31 9 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 0.24 0.09 -0.20 10 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 -0.22 -0.08 0.20 11 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.03 0.03 12 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 -0.01 13 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 -0.30 -0.16 0.31 14 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 0.06 0.00 0.00 15 1 0.43 0.19 -0.42 0.21 0.07 -0.19 -0.03 0.02 0.03 16 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 0.30 0.17 -0.30 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3330 823.6040 840.7499 Red. masses -- 1.4023 5.1094 2.8451 Frc consts -- 0.5018 2.0420 1.1849 IR Inten -- 112.2143 0.7720 1.6191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 3 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 4 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 5 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 6 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 7 1 0.49 0.13 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 8 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 9 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 10 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 11 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 12 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 13 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 14 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 15 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 16 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 17 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1724 916.8148 947.1548 Red. masses -- 2.6353 1.4189 1.5576 Frc consts -- 1.1381 0.7027 0.8233 IR Inten -- 6.6252 2.7899 7.9041 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 2 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 3 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 4 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 5 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 6 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 7 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 8 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 9 6 0.01 0.03 0.04 -0.02 0.01 0.02 0.00 0.04 0.00 10 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 11 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 12 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 13 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 14 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 15 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 16 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 17 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.10 0.15 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 19 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.9024 980.5335 989.3680 Red. masses -- 1.5538 1.5752 1.5626 Frc consts -- 0.8260 0.8923 0.9012 IR Inten -- 4.4813 2.6731 47.8251 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 4 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 5 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 6 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 7 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.62 0.27 -0.35 8 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 9 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 10 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 11 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 12 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 13 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 14 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 15 1 0.04 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 16 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 17 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 18 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 19 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5588 1039.6146 1138.6060 Red. masses -- 1.3860 1.3606 1.5367 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0649 102.9222 7.8796 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 5 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 6 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 7 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 8 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 9 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 0.01 0.02 0.01 10 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 11 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 12 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 13 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 14 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 15 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 16 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1939 1168.1033 1182.6683 Red. masses -- 1.4807 9.6213 1.0942 Frc consts -- 1.1461 7.7348 0.9017 IR Inten -- 31.9256 180.8295 7.8333 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 3 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 -0.01 0.00 -0.03 4 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 5 1 0.14 0.45 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 6 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 7 1 -0.20 0.34 -0.24 0.24 -0.09 -0.03 0.07 -0.20 0.07 8 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 9 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 10 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 11 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 13 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 14 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 15 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 16 1 0.12 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 17 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 18 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 19 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9550 1305.8687 1328.8584 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3014 IR Inten -- 0.6713 15.7548 19.1510 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.04 -0.02 -0.02 0.01 -0.03 2 6 0.03 0.01 0.02 0.05 -0.05 0.05 -0.02 -0.03 -0.02 3 6 0.01 0.02 0.04 -0.02 0.09 0.00 0.01 0.01 0.04 4 6 0.00 0.02 0.01 -0.02 -0.01 -0.05 0.01 0.04 0.01 5 1 0.02 0.04 0.02 0.13 0.39 0.15 -0.02 0.01 -0.03 6 1 -0.02 0.02 -0.02 0.19 0.01 0.40 -0.02 0.03 -0.02 7 1 -0.26 0.55 -0.21 0.07 -0.14 0.10 -0.06 0.16 -0.04 8 1 0.30 -0.56 0.27 -0.05 0.17 -0.06 -0.09 0.11 -0.08 9 6 0.01 -0.11 -0.06 -0.02 -0.05 -0.04 0.02 -0.08 -0.02 10 6 -0.08 0.00 -0.08 -0.03 -0.02 -0.04 0.06 -0.03 0.05 11 6 0.01 0.03 0.03 0.00 0.01 0.00 0.02 0.00 0.02 12 6 0.02 0.02 0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 13 1 0.11 -0.11 0.05 0.24 -0.30 0.09 -0.25 0.34 -0.09 14 1 -0.07 -0.02 -0.08 0.19 0.07 0.23 -0.32 -0.12 -0.40 15 1 -0.01 -0.08 -0.06 0.06 0.26 0.19 0.10 0.41 0.31 16 1 -0.08 0.13 -0.02 -0.24 0.31 -0.09 -0.25 0.32 -0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5280 1371.1392 1433.9921 Red. masses -- 1.3759 2.4255 4.2634 Frc consts -- 1.4655 2.6867 5.1654 IR Inten -- 4.7563 26.3386 10.0396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.19 2 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 3 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 4 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 5 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 6 1 0.13 0.02 0.27 0.00 -0.04 -0.02 0.19 -0.15 0.34 7 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 8 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 9 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 10 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 11 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 12 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 13 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 14 1 -0.28 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 15 1 -0.09 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 16 1 0.24 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2301 1600.4601 1761.1726 Red. masses -- 9.7123 8.6323 9.9172 Frc consts -- 12.7251 13.0277 18.1236 IR Inten -- 233.4111 50.8408 3.2433 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 0.25 0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.09 0.05 -0.43 0.05 0.04 -0.05 0.03 3 6 0.21 -0.11 0.22 -0.16 0.22 -0.26 0.00 -0.02 -0.01 4 6 -0.26 -0.06 -0.51 0.13 -0.21 0.28 0.01 0.00 0.02 5 1 -0.06 0.01 0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 6 1 -0.07 0.00 0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 7 1 0.09 -0.15 0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 8 1 -0.07 -0.28 0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 9 6 -0.03 0.01 -0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 10 6 0.02 0.02 0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 11 6 -0.02 0.02 -0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 12 6 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 13 1 0.00 -0.02 0.01 0.00 0.02 0.02 0.06 0.02 0.07 14 1 0.02 0.03 0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 15 1 0.01 0.07 0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 16 1 0.01 -0.05 0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 17 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.09 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6241 2723.0419 2728.1460 Red. masses -- 9.8018 1.0946 1.0950 Frc consts -- 18.0441 4.7818 4.8015 IR Inten -- 3.6861 37.0375 40.8642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 6 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 7 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 8 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 9 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 12 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 13 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 14 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 15 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 16 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1290 2743.3503 2753.0345 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1655 23.7614 127.2198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 3 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 6 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 7 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 8 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 13 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 15 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 16 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0403 2779.5119 2788.2686 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3736 220.4745 122.7675 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 -0.02 0.02 -0.04 6 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 0.08 0.00 7 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 0.01 0.02 0.03 8 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 -0.04 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.04 -0.02 0.04 -0.02 0.01 -0.02 12 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.05 0.01 13 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 0.14 0.18 0.24 14 1 -0.04 0.11 0.01 -0.23 0.54 0.04 0.12 -0.28 -0.02 15 1 -0.02 0.02 -0.01 0.22 -0.16 0.15 0.43 -0.30 0.30 16 1 0.01 0.01 0.01 -0.14 -0.18 -0.24 -0.28 -0.35 -0.47 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.233561638.156121927.00204 X 0.99022 -0.11614 0.07727 Y 0.11461 0.99312 0.02391 Z -0.07952 -0.01482 0.99672 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29536 1.10169 0.93655 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.9 (Joules/Mol) 82.37020 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.78 140.40 211.01 260.85 319.64 (Kelvin) 363.73 426.78 471.72 481.91 577.60 614.95 655.11 706.40 791.44 858.71 868.63 1037.30 1121.28 1184.98 1209.65 1231.84 1319.09 1362.74 1366.70 1410.77 1423.48 1479.86 1495.77 1638.20 1649.12 1680.64 1701.59 1789.77 1878.85 1911.93 1934.47 1972.76 2063.19 2145.54 2302.70 2533.93 2543.21 3917.85 3925.19 3936.67 3947.06 3961.00 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142464 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151055 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.803 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.673 Vibration 1 0.596 1.976 4.689 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.140 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115989D-43 -43.935582 -101.165415 Total V=0 0.276773D+17 16.442123 37.859388 Vib (Bot) 0.180479D-57 -57.743573 -132.959490 Vib (Bot) 1 0.387242D+01 0.587982 1.353878 Vib (Bot) 2 0.210413D+01 0.323072 0.743901 Vib (Bot) 3 0.138391D+01 0.141107 0.324911 Vib (Bot) 4 0.110734D+01 0.044280 0.101960 Vib (Bot) 5 0.889551D+00 -0.050829 -0.117038 Vib (Bot) 6 0.770982D+00 -0.112956 -0.260090 Vib (Bot) 7 0.642350D+00 -0.192228 -0.442621 Vib (Bot) 8 0.570643D+00 -0.243636 -0.560992 Vib (Bot) 9 0.556137D+00 -0.254818 -0.586741 Vib (Bot) 10 0.443509D+00 -0.353098 -0.813038 Vib (Bot) 11 0.408477D+00 -0.388832 -0.895319 Vib (Bot) 12 0.374997D+00 -0.425973 -0.980838 Vib (Bot) 13 0.337421D+00 -0.471828 -1.086424 Vib (Bot) 14 0.285267D+00 -0.544748 -1.254330 Vib (Bot) 15 0.251002D+00 -0.600324 -1.382296 Vib (Bot) 16 0.246382D+00 -0.608391 -1.400871 Vib (V=0) 0.430658D+03 2.634132 6.065314 Vib (V=0) 1 0.440456D+01 0.643903 1.482641 Vib (V=0) 2 0.266272D+01 0.425325 0.979348 Vib (V=0) 3 0.197146D+01 0.294788 0.678776 Vib (V=0) 4 0.171499D+01 0.234261 0.539407 Vib (V=0) 5 0.152044D+01 0.181970 0.419001 Vib (V=0) 6 0.141892D+01 0.151958 0.349896 Vib (V=0) 7 0.131401D+01 0.118599 0.273084 Vib (V=0) 8 0.125871D+01 0.099924 0.230083 Vib (V=0) 9 0.124786D+01 0.096164 0.221427 Vib (V=0) 10 0.116836D+01 0.067575 0.155598 Vib (V=0) 11 0.114564D+01 0.059049 0.135965 Vib (V=0) 12 0.112500D+01 0.051152 0.117781 Vib (V=0) 13 0.110320D+01 0.042655 0.098217 Vib (V=0) 14 0.107565D+01 0.031673 0.072929 Vib (V=0) 15 0.105947D+01 0.025087 0.057765 Vib (V=0) 16 0.105741D+01 0.024243 0.055821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750718D+06 5.875477 13.528786 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002857 -0.000011671 -0.000005096 2 6 0.000001107 -0.000010425 0.000016634 3 6 -0.000015487 0.000006471 0.000004620 4 6 0.000010824 0.000000518 0.000003019 5 1 -0.000001366 -0.000000466 0.000000867 6 1 -0.000001227 0.000000182 0.000002874 7 1 -0.000002935 -0.000004732 0.000003066 8 1 -0.000001116 0.000001212 0.000000878 9 6 0.000002489 -0.000002479 -0.000003911 10 6 0.000002340 0.000001781 -0.000007643 11 6 -0.000002211 -0.000000264 0.000003102 12 6 0.000002155 0.000000371 -0.000002086 13 1 0.000000350 0.000000208 -0.000000229 14 1 -0.000000032 -0.000000081 -0.000000005 15 1 -0.000000031 0.000000066 -0.000000123 16 1 0.000000630 0.000000112 -0.000000179 17 16 -0.000033680 0.000019636 0.000031497 18 8 0.000018134 -0.000005883 -0.000029043 19 8 0.000022913 0.000005445 -0.000018241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033680 RMS 0.000010060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054433 RMS 0.000009338 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 --- -0.07492 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02529 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05455 0.07220 0.07907 0.08491 0.08531 Eigenvalues --- 0.08609 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13987 0.14736 0.15124 0.16088 Eigenvalues --- 0.18492 0.22378 0.25907 0.26449 0.26827 Eigenvalues --- 0.26896 0.27041 0.27598 0.27924 0.28068 Eigenvalues --- 0.28517 0.36633 0.37092 0.39172 0.44805 Eigenvalues --- 0.50192 0.53864 0.62497 0.75611 0.76643 Eigenvalues --- 0.81646 Eigenvectors required to have negative eigenvalues: R9 R18 D9 D2 R2 1 -0.76462 0.23243 -0.18915 0.18353 -0.16938 D4 R6 R1 D15 D10 1 0.16464 0.16222 0.15554 -0.15018 -0.14117 Angle between quadratic step and forces= 70.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062932 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 0.00000 0.00000 0.00005 0.00005 2.62153 R2 2.66460 -0.00001 0.00000 -0.00007 -0.00007 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79566 0.00001 0.00000 0.00002 0.00002 2.79568 R6 2.63209 0.00001 0.00000 0.00005 0.00005 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 2.81133 -0.00001 0.00000 0.00000 0.00000 2.81132 R9 3.62442 0.00002 0.00000 -0.00017 -0.00017 3.62425 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80997 0.00001 0.00000 0.00000 0.00000 2.80997 R12 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R13 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78071 0.00002 0.00000 0.00008 0.00008 2.78079 R19 2.69534 0.00001 0.00000 0.00000 0.00000 2.69534 A1 2.08930 -0.00001 0.00000 0.00000 0.00000 2.08930 A2 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10313 A3 2.08353 0.00000 0.00000 0.00003 0.00003 2.08356 A4 2.10217 0.00000 0.00000 -0.00004 -0.00004 2.10212 A5 2.08792 0.00000 0.00000 0.00006 0.00006 2.08798 A6 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02899 A7 2.11139 -0.00001 0.00000 -0.00005 -0.00005 2.11134 A8 2.08654 0.00000 0.00000 -0.00007 -0.00007 2.08647 A9 1.67331 0.00002 0.00000 0.00009 0.00009 1.67339 A10 2.04575 0.00001 0.00000 0.00004 0.00004 2.04579 A11 1.66834 0.00000 0.00000 0.00006 0.00006 1.66841 A12 1.63227 -0.00002 0.00000 0.00008 0.00008 1.63235 A13 2.05871 0.00001 0.00000 0.00001 0.00001 2.05872 A14 2.10174 -0.00001 0.00000 0.00001 0.00001 2.10176 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.01009 -0.00001 0.00000 -0.00002 -0.00002 2.01007 A17 2.10674 0.00001 0.00000 0.00001 0.00001 2.10675 A18 2.16629 0.00000 0.00000 0.00000 0.00000 2.16630 A19 2.01143 0.00001 0.00000 0.00001 0.00001 2.01144 A20 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A21 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28105 0.00000 0.00000 0.00003 0.00003 2.28108 A29 2.09595 -0.00001 0.00000 -0.00012 -0.00012 2.09583 D1 -3.04090 0.00000 0.00000 -0.00005 -0.00005 -3.04095 D2 0.49161 0.00000 0.00000 -0.00005 -0.00005 0.49156 D3 -0.02877 0.00000 0.00000 0.00001 0.00001 -0.02877 D4 -2.77945 0.00000 0.00000 0.00000 0.00000 -2.77944 D5 0.02254 -0.00001 0.00000 -0.00021 -0.00021 0.02233 D6 3.00289 0.00000 0.00000 -0.00005 -0.00005 3.00284 D7 -2.99105 0.00000 0.00000 -0.00026 -0.00026 -2.99131 D8 -0.01070 0.00000 0.00000 -0.00010 -0.00010 -0.01080 D9 -0.47684 0.00001 0.00000 0.00059 0.00059 -0.47625 D10 2.64892 0.00000 0.00000 0.00071 0.00071 2.64963 D11 3.03976 0.00000 0.00000 0.00059 0.00059 3.04035 D12 -0.11767 0.00000 0.00000 0.00072 0.00072 -0.11695 D13 2.91636 0.00000 0.00000 0.00021 0.00021 2.91657 D14 -0.06307 0.00000 0.00000 0.00004 0.00004 -0.06303 D15 -0.53176 0.00000 0.00000 -0.00005 -0.00005 -0.53181 D16 2.77199 0.00000 0.00000 -0.00021 -0.00021 2.77177 D17 1.16871 -0.00001 0.00000 0.00009 0.00009 1.16880 D18 -1.81072 -0.00001 0.00000 -0.00008 -0.00008 -1.81080 D19 0.51137 0.00000 0.00000 0.00058 0.00058 0.51195 D20 -2.61820 0.00000 0.00000 0.00072 0.00072 -2.61748 D21 -2.92542 0.00000 0.00000 0.00032 0.00032 -2.92510 D22 0.22820 0.00000 0.00000 0.00046 0.00046 0.22865 D23 -1.21277 -0.00001 0.00000 0.00044 0.00044 -1.21234 D24 1.94084 -0.00001 0.00000 0.00058 0.00058 1.94142 D25 -1.12049 -0.00003 0.00000 0.00012 0.00012 -1.12037 D26 3.03341 -0.00002 0.00000 0.00014 0.00014 3.03355 D27 0.97743 -0.00002 0.00000 0.00008 0.00008 0.97750 D28 -0.01213 -0.00001 0.00000 -0.00081 -0.00081 -0.01294 D29 -3.13754 0.00000 0.00000 -0.00094 -0.00094 -3.13848 D30 3.11697 -0.00001 0.00000 -0.00096 -0.00096 3.11602 D31 -0.00844 -0.00001 0.00000 -0.00109 -0.00109 -0.00952 D32 -0.02139 0.00000 0.00000 -0.00014 -0.00014 -0.02153 D33 3.12232 0.00000 0.00000 -0.00014 -0.00014 3.12218 D34 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D35 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D36 -3.13196 0.00000 0.00000 -0.00012 -0.00012 -3.13208 D37 0.01996 0.00000 0.00000 -0.00011 -0.00011 0.01985 D38 -0.00752 0.00000 0.00000 0.00002 0.00002 -0.00750 D39 -3.13878 0.00000 0.00000 0.00003 0.00003 -3.13875 D40 -1.84366 -0.00005 0.00000 -0.00129 -0.00129 -1.84495 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001775 0.001800 YES RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-4.441686D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3928 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4877 -DE/DX = 0.0 ! ! R9 R(3,18) 1.918 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,11) 1.34 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0806 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0816 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0796 -DE/DX = 0.0 ! ! R17 R(12,16) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.5018 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3776 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4452 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.6288 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.2537 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9739 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.5497 -DE/DX = 0.0 ! ! A9 A(4,3,18) 95.8734 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2128 -DE/DX = 0.0 ! ! A11 A(7,3,18) 95.589 -DE/DX = 0.0 ! ! A12 A(9,3,18) 93.5223 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9555 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.421 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.961 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.1695 -DE/DX = 0.0 ! ! A17 A(3,9,11) 120.7071 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.1194 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2464 -DE/DX = 0.0 ! ! A20 A(2,10,12) 121.4016 -DE/DX = 0.0 ! ! A21 A(9,10,12) 123.3454 -DE/DX = 0.0 ! ! A22 A(9,11,13) 123.5075 -DE/DX = 0.0 ! ! A23 A(9,11,14) 123.4151 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0773 -DE/DX = 0.0 ! ! A25 A(10,12,15) 123.6916 -DE/DX = 0.0 ! ! A26 A(10,12,16) 123.2966 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0094 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6948 -DE/DX = 0.0 ! ! A29 A(3,18,17) 120.089 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2307 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 28.1672 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6485 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -159.2506 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.2914 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.0527 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3747 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.6133 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -27.3208 -DE/DX = 0.0 ! ! D10 D(1,2,10,12) 151.7717 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 174.1657 -DE/DX = 0.0 ! ! D12 D(8,2,10,12) -6.7418 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.0953 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.6137 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -30.4678 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 158.8231 -DE/DX = 0.0 ! ! D17 D(18,3,4,1) 66.9622 -DE/DX = 0.0 ! ! D18 D(18,3,4,6) -103.7468 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 29.2995 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) -150.0117 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -167.6141 -DE/DX = 0.0 ! ! D22 D(7,3,9,11) 13.0748 -DE/DX = 0.0 ! ! D23 D(18,3,9,10) -69.4869 -DE/DX = 0.0 ! ! D24 D(18,3,9,11) 111.202 -DE/DX = 0.0 ! ! D25 D(4,3,18,17) -64.1996 -DE/DX = 0.0 ! ! D26 D(7,3,18,17) 173.8017 -DE/DX = 0.0 ! ! D27 D(9,3,18,17) 56.0025 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -0.6952 -DE/DX = 0.0 ! ! D29 D(3,9,10,12) -179.7679 -DE/DX = 0.0 ! ! D30 D(11,9,10,2) 178.5894 -DE/DX = 0.0 ! ! D31 D(11,9,10,12) -0.4833 -DE/DX = 0.0 ! ! D32 D(3,9,11,13) -1.2254 -DE/DX = 0.0 ! ! D33 D(3,9,11,14) 178.8957 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) 179.5277 -DE/DX = 0.0 ! ! D35 D(10,9,11,14) -0.3512 -DE/DX = 0.0 ! ! D36 D(2,10,12,15) -179.4481 -DE/DX = 0.0 ! ! D37 D(2,10,12,16) 1.1439 -DE/DX = 0.0 ! ! D38 D(9,10,12,15) -0.4308 -DE/DX = 0.0 ! ! D39 D(9,10,12,16) -179.8387 -DE/DX = 0.0 ! ! D40 D(19,17,18,3) -105.6338 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RPM6|ZDO|C8H8O2S1|ST4215|24-Oct-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.1311907384,-1.3135185307,1.5702502478|C,0. 2751252556,0.0613881781,1.4548817787|C,-0.992801648,-1.3276031218,-0.5 52494465|C,-0.5292988293,-2.0346644684,0.5544094216|H,0.6267109608,-1. 856216226,2.3758313884|H,-0.5369911752,-3.1190038048,0.5669937772|H,-1 .3197330943,-1.8478320722,-1.4548886086|H,0.8638191785,0.6184647055,2. 1843798964|C,-1.416074211,0.089674075,-0.3931595798|C,-0.722024718,0.8 393082167,0.687316229|C,-2.3686702183,0.6116505024,-1.1778022454|C,-0. 979103427,2.1237718459,0.9760230521|H,-2.8615747571,0.0597390782,-1.96 53195413|H,-2.7218121128,1.6300504904,-1.0887628049|H,-1.704290088,2.7 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THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 24 17:39:33 2017.