Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7716. 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 18-Mar-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal D iene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.55004 -0.18425 0. C -4.10426 -0.18425 0. C -3.40557 1.00619 0. C -4.13207 2.20868 0.00013 C -5.52203 2.20868 0.00025 C -6.24858 1.00621 0.00025 C -5.97704 -1.57797 -0.00023 C -3.67728 -1.57781 -0.00014 H -2.30679 1.02272 -0.00015 H -3.5861 3.16392 0.00015 H -6.06804 3.16389 0.00049 H -7.34734 1.02292 0.00045 H -6.55974 -1.77731 0.87477 H -3.09469 -1.77715 0.87493 S -4.82742 -2.38945 -0.00032 O -4.86507 -3.44447 0.69376 O -5.53053 -3.3185 -0.76482 H -6.55969 -1.77704 -0.87533 H -3.09457 -1.77693 -0.87519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(7,18) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.4077 estimate D2E/DX2 ! ! R18 R(8,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.2634 estimate D2E/DX2 ! ! R20 R(15,17) 1.3935 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,18) 109.7261 estimate D2E/DX2 ! ! A22 A(13,7,15) 109.7261 estimate D2E/DX2 ! ! A23 A(13,7,18) 109.731 estimate D2E/DX2 ! ! A24 A(15,7,18) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 108.1756 estimate D2E/DX2 ! ! A27 A(2,8,19) 109.7276 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7276 estimate D2E/DX2 ! ! A29 A(14,8,19) 109.7325 estimate D2E/DX2 ! ! A30 A(15,8,19) 109.7276 estimate D2E/DX2 ! ! A31 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,15,16) 117.2044 estimate D2E/DX2 ! ! A33 A(7,15,17) 88.4121 estimate D2E/DX2 ! ! A34 A(8,15,16) 120.3814 estimate D2E/DX2 ! ! A35 A(8,15,17) 142.8165 estimate D2E/DX2 ! ! A36 A(16,15,17) 74.3138 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 119.6838 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -119.6802 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.313 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9951 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 60.3229 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0041 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 119.6843 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.989 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -60.3088 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 141.8412 estimate D2E/DX2 ! ! D39 D(1,7,15,17) -146.7227 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -119.6813 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 22.1591 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 93.5952 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 119.6828 estimate D2E/DX2 ! ! D44 D(18,7,15,16) -98.4768 estimate D2E/DX2 ! ! D45 D(18,7,15,17) -27.0407 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -140.4361 estimate D2E/DX2 ! ! D48 D(2,8,15,17) 114.8339 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 119.6771 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -20.7559 estimate D2E/DX2 ! ! D51 D(14,8,15,17) -125.4859 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -119.6832 estimate D2E/DX2 ! ! D53 D(19,8,15,16) 99.8837 estimate D2E/DX2 ! ! D54 D(19,8,15,17) -4.8463 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.550040 -0.184248 0.000000 2 6 0 -4.104261 -0.184248 0.000000 3 6 0 -3.405573 1.006192 0.000000 4 6 0 -4.132068 2.208680 0.000130 5 6 0 -5.522031 2.208679 0.000247 6 6 0 -6.248581 1.006214 0.000252 7 6 0 -5.977044 -1.577967 -0.000230 8 6 0 -3.677284 -1.577807 -0.000143 9 1 0 -2.306786 1.022725 -0.000147 10 1 0 -3.586101 3.163922 0.000150 11 1 0 -6.068036 3.163888 0.000485 12 1 0 -7.347343 1.022916 0.000454 13 1 0 -6.559741 -1.777308 0.874771 14 1 0 -3.094693 -1.777145 0.874930 15 16 0 -4.827419 -2.389447 -0.000322 16 8 0 -4.865074 -3.444467 0.693761 17 8 0 -5.530533 -3.318500 -0.764819 18 1 0 -6.559689 -1.777035 -0.875328 19 1 0 -3.094574 -1.776929 -0.875186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054906 4.296728 4.748336 4.210668 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 O 3.402868 3.418943 4.734957 5.742516 5.733290 17 O 3.226277 3.527426 4.878869 5.752440 5.579884 18 H 2.079077 3.054881 4.296627 4.748231 4.210615 19 H 3.054815 2.078954 2.934013 4.210422 4.748052 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934212 1.070000 3.018913 5.166555 5.832945 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 O 4.712070 2.280772 2.318786 5.194435 6.766659 17 O 4.450177 1.952799 2.655047 5.461090 6.810858 18 H 2.934264 1.070000 3.018924 5.166409 5.832816 19 H 4.296514 3.018902 1.070000 3.037164 5.041807 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041980 3.037433 0.000000 14 H 5.832601 5.166244 3.465048 0.000000 15 S 5.690225 4.241962 2.035054 2.035514 0.000000 16 O 6.752637 5.157503 2.384131 2.438653 1.263422 17 O 6.549500 4.768054 2.474429 3.316303 1.393544 18 H 5.041973 3.037617 1.750099 3.881958 2.035054 19 H 5.832662 5.166422 3.881976 1.750116 2.035514 16 17 18 19 16 O 0.000000 17 O 1.608154 0.000000 18 H 2.848524 1.856741 0.000000 19 H 2.894296 2.884877 3.465115 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 0.615141 -0.689351 -0.043442 2 6 0 0.695434 0.751917 0.037658 3 6 0 1.922835 1.382227 0.076514 4 6 0 3.083116 0.591138 0.035292 5 6 0 3.005921 -0.794482 -0.042793 6 6 0 1.764967 -1.451897 -0.083214 7 6 0 -0.800137 -1.037533 -0.066771 8 6 0 -0.672256 1.255047 0.062145 9 1 0 2.000365 2.476658 0.138291 10 1 0 4.067201 1.082283 0.065628 11 1 0 3.929330 -1.391887 -0.073928 12 1 0 1.720622 -2.548148 -0.145054 13 1 0 -1.029047 -1.558307 -0.973023 14 1 0 -0.836448 1.895928 -0.778814 15 16 0 -1.546515 0.153625 -0.001963 16 8 0 -2.600024 0.213639 -0.696767 17 8 0 -2.515348 -0.538462 0.722153 18 1 0 -1.033738 -1.656316 0.774323 19 1 0 -0.841191 1.797989 0.968553 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1991573 0.7481345 0.6362420 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.162447646453 -1.302684154979 -0.082092912092 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 1.314180233834 1.420917199863 0.071162827152 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 3.633631213901 2.612029912436 0.144589709900 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 5.826244017349 1.117088333850 0.066692364489 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.680367985689 -1.501352693347 -0.080867505852 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.335304158168 -2.743688500658 -0.157250835214 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 C7 Shell 7 SP 6 bf 25 - 28 -1.512038920380 -1.960653425548 -0.126178212904 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 C8 Shell 8 SP 6 bf 29 - 32 -1.270379805504 2.371695058963 0.117437149229 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 H9 Shell 9 S 6 bf 33 - 33 3.780141160969 4.680204527600 0.261332062869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.685895175900 2.045218413920 0.124018323881 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 H11 Shell 11 S 6 bf 35 - 35 7.425357036504 -2.630285302393 -0.139704263144 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 H12 Shell 12 S 6 bf 36 - 36 3.251504995020 -4.815302671475 -0.274112053554 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.944616671715 -2.944774159088 -1.838747926093 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 -1.580657300674 3.582785236203 -1.471745230777 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 S15 Shell 15 SPD 6 bf 39 - 47 -2.922489902209 0.290308246408 -0.003708616495 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 O16 Shell 16 SP 6 bf 48 - 51 -4.913333456252 0.403718867227 -1.316698939435 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 O17 Shell 17 SP 6 bf 52 - 55 -4.753319359827 -1.017545416647 1.364671928559 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.953481212274 -3.129983158446 1.463258411924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.589621396803 3.397707183021 1.830299117584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 355.5627265477 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) = 0.460299615961 A.U. after 21 cycles NFock= 20 Conv=0.49D-08 -V/T= 1.0131 ********************************************************************** 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 -- -1.37045 -1.19002 -1.10414 -1.07206 -0.98350 Alpha occ. eigenvalues -- -0.94504 -0.90642 -0.80757 -0.79037 -0.72037 Alpha occ. eigenvalues -- -0.66685 -0.66160 -0.62740 -0.59201 -0.58785 Alpha occ. eigenvalues -- -0.57280 -0.55217 -0.53153 -0.52184 -0.50830 Alpha occ. eigenvalues -- -0.49706 -0.47073 -0.44961 -0.43893 -0.39413 Alpha occ. eigenvalues -- -0.39157 -0.37783 -0.31892 -0.23936 Alpha virt. eigenvalues -- -0.02868 -0.02229 0.05925 0.06742 0.09352 Alpha virt. eigenvalues -- 0.10821 0.11953 0.12219 0.13750 0.14540 Alpha virt. eigenvalues -- 0.14667 0.15589 0.16146 0.16561 0.17171 Alpha virt. eigenvalues -- 0.18043 0.19050 0.19238 0.19485 0.19679 Alpha virt. eigenvalues -- 0.20362 0.24156 0.28976 0.50559 0.51199 Alpha virt. eigenvalues -- 0.52976 0.55526 0.57497 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.37045 -1.19002 -1.10414 -1.07206 -0.98350 1 1 C 1S 0.15893 -0.33382 0.17971 0.23184 -0.20592 2 1PX -0.09945 0.01557 0.17357 -0.12503 -0.12100 3 1PY 0.04868 -0.09424 -0.03034 -0.10313 0.13055 4 1PZ 0.00181 -0.00632 -0.00188 0.00126 0.01962 5 2 C 1S 0.15854 -0.38996 0.07291 -0.16258 0.17688 6 1PX -0.10268 0.05342 0.22503 -0.01107 0.14416 7 1PY -0.03799 0.05626 -0.06059 -0.14526 0.13106 8 1PZ -0.00335 0.00124 -0.00374 -0.00102 0.01896 9 3 C 1S 0.01834 -0.18645 0.29469 -0.21498 0.43896 10 1PX -0.02565 0.06665 0.06983 0.02487 0.01173 11 1PY -0.01101 0.07209 -0.12492 0.02393 -0.01460 12 1PZ -0.00084 0.00386 -0.00705 0.00291 0.00177 13 4 C 1S 0.00056 -0.11694 0.39743 -0.15304 0.22324 14 1PX -0.00588 0.06273 -0.10308 0.04482 -0.08593 15 1PY -0.00154 0.01821 -0.07675 -0.01023 0.16719 16 1PZ -0.00012 0.00116 -0.00471 -0.00010 0.00976 17 5 C 1S 0.00044 -0.11337 0.40796 -0.07500 -0.22012 18 1PX -0.00559 0.05599 -0.10277 -0.01147 0.10401 19 1PY 0.00226 -0.02794 0.07998 -0.05151 0.15302 20 1PZ 0.00009 -0.00143 0.00407 -0.00258 0.00965 21 6 C 1S 0.01796 -0.15955 0.34926 0.07875 -0.43321 22 1PX -0.02434 0.04115 0.05010 -0.09220 -0.00678 23 1PY 0.01368 -0.07758 0.11943 -0.01192 -0.02228 24 1PZ 0.00058 -0.00443 0.00652 0.00057 0.00181 25 7 C 1S 0.33572 -0.13194 0.00315 0.46128 0.07116 26 1PX -0.06526 -0.15282 -0.01063 0.01645 -0.11904 27 1PY 0.15466 -0.05369 -0.03992 -0.00533 0.01548 28 1PZ 0.00750 -0.00822 -0.00293 0.03371 0.05015 29 8 C 1S 0.31813 -0.30372 -0.28419 -0.35424 -0.07723 30 1PX -0.06401 -0.11897 0.02262 0.03807 0.10152 31 1PY -0.14403 0.06845 0.02525 -0.05856 0.00717 32 1PZ -0.01325 -0.00700 -0.00301 0.02538 0.04090 33 9 H 1S 0.00542 -0.05271 0.07755 -0.08571 0.18952 34 10 H 1S -0.00135 -0.02621 0.12140 -0.05281 0.09879 35 11 H 1S -0.00139 -0.02523 0.12490 -0.02457 -0.09646 36 12 H 1S 0.00538 -0.04035 0.10199 0.04371 -0.18187 37 13 H 1S 0.11809 -0.02493 0.01845 0.18444 0.01523 38 14 H 1S 0.11103 -0.10012 -0.11092 -0.18686 -0.05380 39 15 S 1S 0.61174 0.10976 -0.02110 -0.03998 0.00063 40 1PX -0.01756 -0.37024 -0.19103 0.10303 -0.00540 41 1PY -0.03963 -0.08249 -0.12029 -0.33411 -0.16440 42 1PZ -0.03606 -0.05941 -0.02567 0.11279 0.14062 43 1D 0 -0.02995 0.00926 0.00830 -0.00424 -0.00279 44 1D+1 0.02283 0.03106 0.01201 -0.04757 -0.04383 45 1D-1 -0.01022 -0.01466 -0.00819 -0.00298 -0.00996 46 1D+2 0.02305 0.03572 0.02445 -0.02607 -0.01371 47 1D-2 0.01222 0.00123 -0.01019 -0.02976 0.00977 48 16 O 1S 0.28888 0.39246 0.18424 -0.27996 -0.19519 49 1PX 0.20350 0.12664 0.03623 -0.09338 -0.06986 50 1PY -0.02419 -0.03632 -0.04046 -0.09600 -0.06486 51 1PZ 0.13311 0.13395 0.05691 -0.04042 0.01824 52 17 O 1S 0.19790 0.22414 0.13451 0.15904 0.25312 53 1PX 0.14610 0.05375 0.02426 0.10613 0.09880 54 1PY 0.08454 0.08124 0.02754 -0.05274 0.01121 55 1PZ -0.11946 -0.11757 -0.06065 -0.01480 -0.03004 56 18 H 1S 0.11582 -0.02905 0.01731 0.21198 0.06008 57 19 H 1S 0.10691 -0.10977 -0.11532 -0.16259 -0.01785 6 7 8 9 10 O O O O O Eigenvalues -- -0.94504 -0.90642 -0.80757 -0.79037 -0.72037 1 1 C 1S 0.27971 0.08843 0.04769 0.31905 0.12902 2 1PX 0.00726 0.21451 -0.06958 0.06774 -0.09029 3 1PY 0.05488 0.03089 0.35344 -0.00598 -0.14625 4 1PZ -0.01813 0.02989 0.01938 0.02030 -0.00401 5 2 C 1S 0.26396 0.22065 0.30346 -0.14957 0.06800 6 1PX 0.12782 0.04478 -0.09844 -0.05092 -0.15803 7 1PY -0.06566 0.02692 -0.19190 -0.29549 0.12434 8 1PZ -0.02296 0.02721 -0.01193 0.00489 0.01272 9 3 C 1S 0.18438 0.01497 -0.28603 -0.13131 -0.12586 10 1PX -0.14097 -0.21116 -0.16813 0.27192 -0.04211 11 1PY -0.00745 0.00855 -0.15842 -0.10273 0.03064 12 1PZ -0.00557 0.00645 -0.00965 0.00171 0.00378 13 4 C 1S -0.23186 -0.34472 -0.02451 0.26544 0.11965 14 1PX -0.10128 -0.07621 0.09744 0.04922 0.18778 15 1PY 0.15762 0.01460 -0.27039 0.10814 -0.07279 16 1PZ 0.00744 0.00241 -0.01499 0.00841 -0.00277 17 5 C 1S -0.38364 -0.10871 0.21226 -0.25412 0.01172 18 1PX -0.06319 -0.14111 0.13573 -0.00521 0.15481 19 1PY -0.04020 -0.16910 0.09403 0.24338 0.12470 20 1PZ -0.00360 -0.00805 0.00562 0.01592 0.00818 21 6 C 1S -0.02639 0.24380 -0.29361 -0.06720 -0.06009 22 1PX -0.20837 -0.04106 0.12641 -0.30796 -0.16050 23 1PY 0.01854 0.01312 0.14612 0.11369 -0.02172 24 1PZ -0.00456 0.00735 0.00880 0.01200 0.00011 25 7 C 1S 0.03748 -0.26708 -0.12114 -0.18739 0.12177 26 1PX 0.13139 -0.02145 0.01534 0.20716 0.15705 27 1PY -0.02767 -0.01267 0.12644 0.06520 -0.30377 28 1PZ -0.07999 0.10182 0.00751 0.06708 -0.00267 29 8 C 1S -0.20504 0.07033 -0.12940 0.00115 0.18318 30 1PX 0.13831 0.08514 0.22703 -0.20680 0.25844 31 1PY -0.00895 0.05456 -0.15127 -0.08506 0.39205 32 1PZ -0.06927 0.08850 -0.01129 0.05862 0.03845 33 9 H 1S 0.07166 0.00228 -0.22765 -0.10674 -0.03890 34 10 H 1S -0.11478 -0.18665 -0.03141 0.17197 0.13863 35 11 H 1S -0.18775 -0.06337 0.12947 -0.19438 0.04399 36 12 H 1S -0.01783 0.10126 -0.21740 -0.08973 -0.00810 37 13 H 1S 0.04785 -0.15323 -0.09618 -0.15830 0.13191 38 14 H 1S -0.06848 0.00690 -0.12350 -0.03955 0.18996 39 15 S 1S -0.11010 -0.01751 -0.04648 0.04543 -0.26712 40 1PX -0.09476 -0.16157 -0.03511 -0.04119 -0.19518 41 1PY -0.01777 -0.01270 -0.07133 0.15989 -0.05997 42 1PZ -0.23045 0.25036 -0.01016 0.12011 0.00354 43 1D 0 0.01118 -0.00048 0.00135 -0.00284 0.00101 44 1D+1 0.06665 -0.05759 0.00484 -0.01697 0.00865 45 1D-1 0.00989 -0.02489 -0.00341 -0.01039 -0.00521 46 1D+2 0.04579 0.01200 0.04228 0.01837 0.02225 47 1D-2 -0.04197 0.05676 -0.00065 0.02197 0.00747 48 16 O 1S 0.38397 -0.15205 0.08503 -0.04791 0.22751 49 1PX 0.08417 -0.10220 -0.01452 -0.02994 -0.13013 50 1PY 0.00192 -0.02573 -0.04084 0.08363 -0.03819 51 1PZ -0.02171 0.11085 0.01493 0.07798 -0.00117 52 17 O 1S -0.25107 0.49449 0.07059 0.13494 0.21784 53 1PX -0.11671 0.09216 -0.01583 -0.01013 -0.08072 54 1PY -0.04548 0.12073 0.01475 0.11688 -0.03292 55 1PZ -0.01185 -0.03898 -0.02282 0.03139 -0.01066 56 18 H 1S -0.02441 -0.05787 -0.09271 -0.09889 0.13958 57 19 H 1S -0.13091 0.08453 -0.12750 0.01867 0.20866 11 12 13 14 15 O O O O O Eigenvalues -- -0.66685 -0.66160 -0.62740 -0.59201 -0.58785 1 1 C 1S 0.04233 0.00104 0.18987 -0.04622 0.02631 2 1PX -0.18999 -0.00797 -0.20784 -0.05701 -0.18253 3 1PY -0.00184 -0.02863 -0.05168 0.04340 0.18793 4 1PZ 0.09485 0.15146 -0.04676 0.21583 -0.04724 5 2 C 1S 0.04202 -0.04436 -0.09613 0.00389 -0.11681 6 1PX -0.19228 0.20246 0.20585 -0.06005 -0.23709 7 1PY 0.00698 -0.00946 -0.04261 -0.03471 -0.20457 8 1PZ 0.12976 0.21281 -0.09182 -0.01032 -0.01371 9 3 C 1S 0.07386 0.02896 0.16324 -0.01035 0.03629 10 1PX 0.06846 -0.10328 -0.11203 0.09486 0.39522 11 1PY 0.26691 -0.12396 0.19127 -0.07031 0.06422 12 1PZ 0.06946 0.08318 -0.03207 0.00005 0.00148 13 4 C 1S 0.01696 -0.08549 -0.17519 0.02088 -0.04000 14 1PX 0.20716 -0.16333 -0.03433 -0.08940 -0.30136 15 1PY 0.17877 -0.15892 -0.10315 0.05782 0.19038 16 1PZ 0.03453 0.03103 -0.02618 0.02294 0.00322 17 5 C 1S 0.03313 0.06497 0.18168 -0.01191 0.06939 18 1PX 0.18907 -0.04385 0.24657 -0.10209 -0.29285 19 1PY -0.21118 0.07147 -0.10824 -0.03870 -0.19647 20 1PZ 0.00897 0.03777 -0.01965 0.05012 -0.02666 21 6 C 1S 0.06327 -0.10759 -0.18105 0.01389 -0.04078 22 1PX 0.04569 0.02157 -0.01077 0.11016 0.35055 23 1PY -0.25745 0.15160 0.08819 -0.03541 0.18303 24 1PZ 0.02623 0.07469 -0.01629 0.10827 -0.01835 25 7 C 1S -0.05788 0.11474 0.04350 0.02673 0.04152 26 1PX 0.19991 0.00666 0.33828 0.00492 0.11690 27 1PY 0.11616 -0.12940 -0.03744 -0.06588 0.02576 28 1PZ 0.16302 0.22532 -0.00694 0.60618 -0.15104 29 8 C 1S -0.07037 -0.01230 -0.06225 0.00928 0.06199 30 1PX 0.17695 -0.20221 -0.30988 0.04606 0.07757 31 1PY -0.23852 0.09027 0.05676 0.00253 0.11309 32 1PZ 0.30659 0.52634 -0.22471 -0.34958 0.08965 33 9 H 1S 0.21136 -0.06663 0.20433 -0.04965 0.08488 34 10 H 1S 0.17979 -0.18094 -0.13848 -0.02617 -0.14848 35 11 H 1S 0.19263 -0.01896 0.26794 -0.05190 -0.06030 36 12 H 1S 0.18998 -0.15067 -0.14692 0.02422 -0.15575 37 13 H 1S -0.16791 -0.01790 -0.01311 -0.27502 0.07230 38 14 H 1S -0.27824 -0.19578 0.12969 0.17531 0.02325 39 15 S 1S -0.00080 0.00710 0.01242 -0.04337 -0.11826 40 1PX -0.00035 -0.01837 -0.05300 0.02109 -0.03068 41 1PY 0.03061 0.07022 0.17563 0.01768 -0.04352 42 1PZ 0.09626 0.12694 0.04457 0.02982 -0.01458 43 1D 0 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.82933 37 13 H 1S 0.00000 0.72672 38 14 H 1S 0.00000 0.00000 0.72036 39 15 S 1S 0.00000 0.00000 0.00000 1.00751 40 1PX 0.00000 0.00000 0.00000 0.00000 0.62515 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.63030 42 1PZ 0.00000 0.61721 43 1D 0 0.00000 0.00000 0.06276 44 1D+1 0.00000 0.00000 0.00000 0.10318 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04594 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.05012 47 1D-2 0.00000 0.13115 48 16 O 1S 0.00000 0.00000 1.76965 49 1PX 0.00000 0.00000 0.00000 1.58993 50 1PY 0.00000 0.00000 0.00000 0.00000 1.81685 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.80296 52 17 O 1S 0.00000 1.85114 53 1PX 0.00000 0.00000 1.68914 54 1PY 0.00000 0.00000 0.00000 1.75199 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.82452 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.68715 57 19 H 1S 0.00000 0.72833 Gross orbital populations: 1 1 1 C 1S 1.09029 2 1PX 0.93755 3 1PY 0.95245 4 1PZ 0.98118 5 2 C 1S 1.07221 6 1PX 0.88640 7 1PY 0.96097 8 1PZ 1.07123 9 3 C 1S 1.10513 10 1PX 0.96750 11 1PY 1.07314 12 1PZ 0.99715 13 4 C 1S 1.10605 14 1PX 1.04608 15 1PY 0.99271 16 1PZ 1.01070 17 5 C 1S 1.10862 18 1PX 1.03698 19 1PY 0.99753 20 1PZ 0.96818 21 6 C 1S 1.10668 22 1PX 0.97100 23 1PY 1.08058 24 1PZ 1.01656 25 7 C 1S 1.12726 26 1PX 1.10232 27 1PY 1.38504 28 1PZ 1.31145 29 8 C 1S 1.09879 30 1PX 1.21697 31 1PY 1.35217 32 1PZ 1.28462 33 9 H 1S 0.83840 34 10 H 1S 0.84085 35 11 H 1S 0.84386 36 12 H 1S 0.82933 37 13 H 1S 0.72672 38 14 H 1S 0.72036 39 15 S 1S 1.00751 40 1PX 0.62515 41 1PY 0.63030 42 1PZ 0.61721 43 1D 0 0.06276 44 1D+1 0.10318 45 1D-1 0.04594 46 1D+2 0.05012 47 1D-2 0.13115 48 16 O 1S 1.76965 49 1PX 1.58993 50 1PY 1.81685 51 1PZ 1.80296 52 17 O 1S 1.85114 53 1PX 1.68914 54 1PY 1.75199 55 1PZ 1.82452 56 18 H 1S 0.68715 57 19 H 1S 0.72833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.961474 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.990813 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142922 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155544 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.111303 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174830 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.926066 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.952552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838404 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843859 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829328 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.726717 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.720359 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.273327 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.979383 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 7.116792 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.687153 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.728328 Mulliken charges: 1 1 C 0.038526 2 C 0.009187 3 C -0.142922 4 C -0.155544 5 C -0.111303 6 C -0.174830 7 C -0.926066 8 C -0.952552 9 H 0.161596 10 H 0.159152 11 H 0.156141 12 H 0.170672 13 H 0.273283 14 H 0.279641 15 S 2.726673 16 O -0.979383 17 O -1.116792 18 H 0.312847 19 H 0.271672 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038526 2 C 0.009187 3 C 0.018674 4 C 0.003609 5 C 0.044839 6 C -0.004158 7 C -0.339936 8 C -0.401239 15 S 2.726673 16 O -0.979383 17 O -1.116792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.0508 Y= 3.1520 Z= -0.3655 Tot= 10.5398 N-N= 3.555627265477D+02 E-N=-6.363712535938D+02 KE=-3.525278731705D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.370446 -1.235614 2 O -1.190019 -1.106427 3 O -1.104138 -1.061341 4 O -1.072062 -1.035073 5 O -0.983502 -0.944601 6 O -0.945039 -0.889175 7 O -0.906417 -0.855368 8 O -0.807567 -0.767362 9 O -0.790369 -0.742132 10 O -0.720371 -0.656100 11 O -0.666847 -0.621101 12 O -0.661598 -0.611191 13 O -0.627397 -0.583171 14 O -0.592012 -0.559083 15 O -0.587847 -0.515879 16 O -0.572798 -0.533807 17 O -0.552173 -0.490685 18 O -0.531525 -0.466341 19 O -0.521841 -0.445329 20 O -0.508299 -0.474044 21 O -0.497059 -0.455348 22 O -0.470730 -0.432716 23 O -0.449612 -0.344716 24 O -0.438932 -0.353050 25 O -0.394130 -0.398148 26 O -0.391571 -0.303506 27 O -0.377830 -0.375606 28 O -0.318920 -0.230843 29 O -0.239358 -0.138636 30 V -0.028677 -0.288098 31 V -0.022295 -0.285122 32 V 0.059254 -0.243122 33 V 0.067418 -0.219737 34 V 0.093517 -0.206275 35 V 0.108211 -0.180794 36 V 0.119529 -0.257372 37 V 0.122194 -0.225367 38 V 0.137501 -0.196237 39 V 0.145396 -0.203418 40 V 0.146671 -0.168377 41 V 0.155888 -0.206149 42 V 0.161463 -0.180687 43 V 0.165612 -0.249977 44 V 0.171708 -0.248552 45 V 0.180426 -0.249912 46 V 0.190495 -0.231984 47 V 0.192380 -0.205189 48 V 0.194854 -0.227790 49 V 0.196789 -0.210745 50 V 0.203622 -0.175785 51 V 0.241559 -0.156682 52 V 0.289758 -0.013971 53 V 0.505585 -0.113819 54 V 0.511987 -0.120082 55 V 0.529763 -0.105027 56 V 0.555256 -0.049725 57 V 0.574965 -0.037500 Total kinetic energy from orbitals=-3.525278731705D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011528931 0.065338154 0.002366463 2 6 -0.019596490 0.065855358 -0.000573161 3 6 0.009813374 -0.003847341 -0.000132646 4 6 0.001715726 0.008161581 0.000033214 5 6 -0.001368744 0.007986894 -0.000175617 6 6 -0.007244483 -0.001271682 -0.000160773 7 6 -0.257186194 0.282856688 0.040459542 8 6 0.262235924 0.159695114 -0.018089870 9 1 -0.004837503 -0.000017420 0.000018471 10 1 -0.002127421 -0.004161019 0.000017511 11 1 0.002068865 -0.003761213 -0.000000148 12 1 0.004553843 -0.000686362 -0.000038597 13 1 -0.044572160 -0.005271687 0.026197772 14 1 0.042561793 -0.001236072 0.030044671 15 16 -0.014076639 -0.216927073 -0.071079072 16 8 0.144348563 -0.241677304 0.437196908 17 8 -0.118620390 -0.110897779 -0.383459190 18 1 -0.052097724 0.001136592 -0.033183129 19 1 0.042900729 -0.001275429 -0.029442349 ------------------------------------------------------------------- Cartesian Forces: Max 0.437196908 RMS 0.115466007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.437691988 RMS 0.086071217 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01646 0.01663 0.02085 0.02120 0.02133 Eigenvalues --- 0.02177 0.02188 0.02226 0.02240 0.04490 Eigenvalues --- 0.05790 0.06419 0.07344 0.07900 0.08068 Eigenvalues --- 0.08633 0.10077 0.10081 0.10115 0.11434 Eigenvalues --- 0.15303 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19754 0.22000 0.22597 0.23757 0.24021 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34794 0.35018 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37283 0.42018 0.43672 0.46217 Eigenvalues --- 0.47671 0.48700 1.05667 1.12443 1.26304 Eigenvalues --- 2.67432 RFO step: Lambda=-5.55590907D-01 EMin= 1.64598059D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.04507299 RMS(Int)= 0.00167362 Iteration 2 RMS(Cart)= 0.00128287 RMS(Int)= 0.00066225 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00066224 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.07053 0.00000 0.01672 0.01604 2.74817 R2 2.60834 0.00575 0.00000 0.00200 0.00198 2.61032 R3 2.75459 0.08218 0.00000 0.04089 0.04068 2.79527 R4 2.60845 0.00548 0.00000 0.00173 0.00171 2.61016 R5 2.75428 0.09070 0.00000 0.04345 0.04326 2.79754 R6 2.65490 0.00079 0.00000 0.00130 0.00132 2.65621 R7 2.07664 -0.00484 0.00000 -0.00280 -0.00280 2.07385 R8 2.62665 -0.00576 0.00000 -0.00108 -0.00104 2.62561 R9 2.07919 -0.00467 0.00000 -0.00270 -0.00270 2.07648 R10 2.65491 0.00087 0.00000 0.00148 0.00150 2.65641 R11 2.07917 -0.00429 0.00000 -0.00249 -0.00249 2.07668 R12 2.07660 -0.00456 0.00000 -0.00264 -0.00264 2.07396 R13 2.02201 0.04668 0.00000 0.02599 0.02599 2.04799 R14 2.65917 0.42556 0.00000 0.13591 0.13642 2.79560 R15 2.02201 0.05530 0.00000 0.03078 0.03078 2.05279 R16 2.02201 0.04798 0.00000 0.02671 0.02671 2.04871 R17 2.66013 0.35011 0.00000 0.11294 0.11347 2.77360 R18 2.02201 0.04768 0.00000 0.02654 0.02654 2.04855 R19 2.38752 0.43769 0.00000 0.07000 0.07000 2.45752 R20 2.63342 0.34415 0.00000 0.09775 0.09775 2.73117 A1 2.10144 -0.01542 0.00000 -0.00429 -0.00414 2.09730 A2 1.86809 0.06671 0.00000 0.01916 0.01863 1.88672 A3 2.31365 -0.05128 0.00000 -0.01487 -0.01449 2.29917 A4 2.10154 -0.01656 0.00000 -0.00400 -0.00387 2.09767 A5 1.86811 0.07724 0.00000 0.02362 0.02311 1.89122 A6 2.31354 -0.06069 0.00000 -0.01962 -0.01924 2.29429 A7 2.06738 0.01422 0.00000 0.00421 0.00411 2.07149 A8 2.11658 -0.00705 0.00000 -0.00206 -0.00201 2.11457 A9 2.09922 -0.00717 0.00000 -0.00215 -0.00210 2.09713 A10 2.11427 0.00220 0.00000 -0.00005 -0.00009 2.11418 A11 2.07888 -0.00133 0.00000 -0.00014 -0.00012 2.07877 A12 2.09003 -0.00088 0.00000 0.00019 0.00021 2.09024 A13 2.11431 0.00184 0.00000 -0.00012 -0.00015 2.11416 A14 2.09008 -0.00085 0.00000 0.00011 0.00013 2.09021 A15 2.07880 -0.00099 0.00000 0.00000 0.00002 2.07882 A16 2.06743 0.01371 0.00000 0.00424 0.00414 2.07158 A17 2.11664 -0.00750 0.00000 -0.00258 -0.00253 2.11411 A18 2.09911 -0.00622 0.00000 -0.00166 -0.00161 2.09750 A19 1.91508 0.00350 0.00000 -0.00175 -0.00219 1.91290 A20 1.88815 -0.03329 0.00000 -0.00642 -0.00586 1.88229 A21 1.91508 0.00527 0.00000 -0.00312 -0.00298 1.91210 A22 1.91508 0.01901 0.00000 0.00951 0.00941 1.92449 A23 1.91517 -0.01864 0.00000 -0.01223 -0.01224 1.90293 A24 1.91508 0.02419 0.00000 0.01418 0.01396 1.92904 A25 1.91511 0.00418 0.00000 -0.00266 -0.00251 1.91259 A26 1.88802 -0.02365 0.00000 -0.00426 -0.00367 1.88435 A27 1.91511 -0.00096 0.00000 -0.00334 -0.00383 1.91128 A28 1.91511 0.01645 0.00000 0.00994 0.00965 1.92476 A29 1.91519 -0.01444 0.00000 -0.00963 -0.00962 1.90557 A30 1.91511 0.01846 0.00000 0.01010 0.01006 1.92517 A31 1.91241 -0.08701 0.00000 -0.03210 -0.03222 1.88019 A32 2.04560 0.12092 0.00000 0.06487 0.06203 2.10763 A33 1.54308 0.10703 0.00000 0.05558 0.05279 1.59587 A34 2.10105 -0.08914 0.00000 -0.07151 -0.07027 2.03078 A35 2.49262 -0.10394 0.00000 -0.07990 -0.07945 2.41317 A36 1.29702 0.15445 0.00000 0.12133 0.11933 1.41635 D1 -0.00021 -0.00092 0.00000 -0.00042 -0.00049 -0.00070 D2 3.14148 -0.00038 0.00000 -0.00068 -0.00062 3.14086 D3 3.14143 -0.00013 0.00000 -0.00018 -0.00016 3.14127 D4 -0.00006 0.00042 0.00000 -0.00044 -0.00030 -0.00036 D5 0.00021 0.00073 0.00000 0.00042 0.00046 0.00067 D6 -3.14138 0.00050 0.00000 0.00019 0.00023 -3.14115 D7 -3.14144 -0.00030 0.00000 0.00011 0.00004 -3.14140 D8 0.00015 -0.00053 0.00000 -0.00012 -0.00018 -0.00003 D9 2.08888 0.00545 0.00000 0.00711 0.00700 2.09588 D10 0.00003 0.00035 0.00000 0.00046 0.00040 0.00043 D11 -2.08881 -0.01205 0.00000 -0.01105 -0.01125 -2.10007 D12 -1.05266 0.00638 0.00000 0.00739 0.00738 -1.04528 D13 -3.14151 0.00128 0.00000 0.00074 0.00078 -3.14073 D14 1.05283 -0.01112 0.00000 -0.01077 -0.01087 1.04196 D15 0.00011 0.00056 0.00000 0.00016 0.00022 0.00032 D16 -3.14144 0.00040 0.00000 0.00000 0.00006 -3.14138 D17 3.14156 -0.00014 0.00000 0.00050 0.00039 -3.14123 D18 0.00002 -0.00030 0.00000 0.00033 0.00023 0.00026 D19 -2.08874 -0.00922 0.00000 -0.00767 -0.00794 -2.09668 D20 0.00007 -0.00104 0.00000 0.00026 0.00008 0.00015 D21 2.08888 0.00658 0.00000 0.00800 0.00783 2.09672 D22 1.05297 -0.00859 0.00000 -0.00797 -0.00810 1.04487 D23 -3.14140 -0.00041 0.00000 -0.00004 -0.00008 -3.14148 D24 -1.05259 0.00722 0.00000 0.00770 0.00767 -1.04491 D25 -0.00001 -0.00003 0.00000 0.00009 0.00007 0.00006 D26 3.14157 -0.00014 0.00000 -0.00005 -0.00006 3.14151 D27 3.14153 0.00012 0.00000 0.00025 0.00023 -3.14142 D28 -0.00007 0.00002 0.00000 0.00011 0.00009 0.00002 D29 0.00001 -0.00015 0.00000 -0.00009 -0.00010 -0.00009 D30 3.14145 -0.00015 0.00000 -0.00011 -0.00011 3.14134 D31 -3.14157 -0.00005 0.00000 0.00005 0.00004 -3.14153 D32 -0.00013 -0.00004 0.00000 0.00003 0.00002 -0.00011 D33 -0.00011 -0.00020 0.00000 -0.00017 -0.00017 -0.00029 D34 3.14148 0.00002 0.00000 0.00006 0.00005 3.14153 D35 -3.14155 -0.00021 0.00000 -0.00015 -0.00016 3.14148 D36 0.00004 0.00002 0.00000 0.00008 0.00006 0.00010 D37 0.00001 -0.00103 0.00000 -0.00030 -0.00035 -0.00033 D38 2.47560 -0.11262 0.00000 -0.08092 -0.08300 2.39260 D39 -2.56079 0.09844 0.00000 0.07524 0.07611 -2.48469 D40 -2.08883 0.00363 0.00000 0.00013 0.00037 -2.08846 D41 0.38675 -0.10797 0.00000 -0.08048 -0.08228 0.30447 D42 1.63354 0.10310 0.00000 0.07568 0.07683 1.71037 D43 2.08886 -0.00053 0.00000 0.00033 0.00062 2.08948 D44 -1.71874 -0.11212 0.00000 -0.08029 -0.08203 -1.80078 D45 -0.47195 0.09894 0.00000 0.07587 0.07707 -0.39488 D46 -0.00005 0.00129 0.00000 0.00003 0.00017 0.00011 D47 -2.45107 0.02411 0.00000 0.02260 0.02082 -2.43026 D48 2.00423 -0.03652 0.00000 -0.02443 -0.02413 1.98010 D49 2.08876 0.00175 0.00000 0.00003 0.00052 2.08928 D50 -0.36226 0.02456 0.00000 0.02261 0.02117 -0.34109 D51 -2.19014 -0.03607 0.00000 -0.02442 -0.02378 -2.21392 D52 -2.08887 0.00589 0.00000 0.00074 0.00117 -2.08770 D53 1.74330 0.02870 0.00000 0.02332 0.02182 1.76512 D54 -0.08458 -0.03193 0.00000 -0.02371 -0.02313 -0.10771 Item Value Threshold Converged? Maximum Force 0.437692 0.000450 NO RMS Force 0.086071 0.000300 NO Maximum Displacement 0.207024 0.001800 NO RMS Displacement 0.044610 0.001200 NO Predicted change in Energy=-2.488567D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.564827 -0.169546 0.003186 2 6 0 -4.110584 -0.177946 0.001527 3 6 0 -3.409167 1.011938 -0.001280 4 6 0 -4.128767 2.219377 -0.002086 5 6 0 -5.518154 2.227617 -0.000041 6 6 0 -6.252049 1.028694 0.002798 7 6 0 -6.032516 -1.572853 0.005623 8 6 0 -3.652428 -1.585662 0.003413 9 1 0 -2.311804 1.024143 -0.002763 10 1 0 -3.577665 3.170010 -0.004235 11 1 0 -6.057964 3.184831 -0.000479 12 1 0 -7.349261 1.053479 0.004449 13 1 0 -6.631985 -1.754749 0.889968 14 1 0 -3.051395 -1.771007 0.886448 15 16 0 -4.839940 -2.448231 0.006043 16 8 0 -4.787521 -3.500427 0.768502 17 8 0 -5.488397 -3.393313 -0.874372 18 1 0 -6.638813 -1.755581 -0.877010 19 1 0 -3.053632 -1.772661 -0.880685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454268 0.000000 3 C 2.458209 1.381238 0.000000 4 C 2.787337 2.397395 1.405608 0.000000 5 C 2.397619 2.787111 2.434277 1.389413 0.000000 6 C 1.381324 2.458019 2.842935 2.434353 1.405712 7 C 1.479192 2.374785 3.682818 4.243269 3.835123 8 C 2.379633 1.480397 2.608969 3.834742 4.245237 9 H 3.465124 2.163480 1.097432 2.174843 3.424769 10 H 3.886065 3.390110 2.164643 1.098827 2.157226 11 H 3.390434 3.885944 3.426017 2.157291 1.098933 12 H 2.163330 3.464887 3.940317 3.425047 2.175218 13 H 2.106674 3.103723 4.339981 4.780746 4.229890 14 H 3.108403 2.107798 2.942931 4.227693 4.781188 15 S 2.391208 2.384570 3.744320 4.721483 4.724782 16 O 3.504950 3.476402 4.780571 5.808951 5.825373 17 O 3.341949 3.606127 4.948911 5.840528 5.688602 18 H 2.108008 3.106879 4.342427 4.781852 4.229753 19 H 3.107621 2.106789 2.941725 4.226609 4.780338 6 7 8 9 10 6 C 0.000000 7 C 2.610795 0.000000 8 C 3.686854 2.380124 0.000000 9 H 3.940252 4.537417 2.934005 0.000000 10 H 3.426020 5.340519 4.756266 2.491416 0.000000 11 H 2.164857 4.757756 5.342679 4.324615 2.480346 12 H 1.097493 2.937931 4.542206 5.037548 4.324895 13 H 2.946011 1.083751 3.113251 5.213748 5.863593 14 H 4.343196 3.114836 1.084133 3.024988 5.048161 15 S 3.752742 1.479366 1.467726 4.295221 5.758305 16 O 4.821211 2.418168 2.353747 5.214955 6.823167 17 O 4.572389 2.093927 2.721928 5.510386 6.890954 18 H 2.945477 1.086289 3.118094 5.216721 5.864624 19 H 4.342581 3.114357 1.084045 3.023767 5.047056 11 12 13 14 15 11 H 0.000000 12 H 2.492014 0.000000 13 H 5.051915 3.030639 0.000000 14 H 5.863995 5.217978 3.580629 0.000000 15 S 5.763247 4.307977 2.115104 2.105383 0.000000 16 O 6.848213 5.280563 2.542477 2.453352 1.300464 17 O 6.660336 4.899908 2.665629 3.416334 1.445270 18 H 5.051075 3.028617 1.766991 3.997448 2.120257 19 H 5.863233 5.217563 3.992511 1.767135 2.105607 16 17 18 19 16 O 0.000000 17 O 1.789339 0.000000 18 H 3.029765 2.001407 0.000000 19 H 2.951502 2.924831 3.585224 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 0.651398 -0.703594 -0.054165 2 6 0 0.710337 0.746215 0.043173 3 6 0 1.931400 1.389861 0.093603 4 6 0 3.104209 0.616412 0.048553 5 6 0 3.048115 -0.768719 -0.044902 6 6 0 1.816520 -1.444315 -0.097513 7 6 0 -0.772036 -1.104373 -0.089111 8 6 0 -0.674633 1.268449 0.069693 9 1 0 1.994397 2.483001 0.167307 10 1 0 4.079323 1.121395 0.088139 11 1 0 3.979297 -1.351305 -0.078799 12 1 0 1.790480 -2.539013 -0.171329 13 1 0 -0.977695 -1.635364 -1.011211 14 1 0 -0.828156 1.934141 -0.772108 15 16 0 -1.591244 0.125057 -0.012142 16 8 0 -2.636600 0.276291 -0.770803 17 8 0 -2.569110 -0.535185 0.822523 18 1 0 -0.986430 -1.758175 0.751485 19 1 0 -0.837500 1.815935 0.991044 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0531204 0.7220335 0.6183015 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 350.9059848511 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003318 0.000533 -0.002532 Ang= -0.48 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) = 0.224003891358 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0064 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 0.018476228 0.036026152 0.001266579 2 6 -0.023371796 0.038893486 -0.000503743 3 6 0.007665162 -0.006245790 -0.000028824 4 6 0.000865258 0.007141692 0.000038794 5 6 -0.000585227 0.006967869 -0.000081279 6 6 -0.005736199 -0.004535372 -0.000074839 7 6 -0.165328720 0.200221461 0.035754160 8 6 0.182022498 0.131069347 -0.015607152 9 1 -0.004003766 -0.000076940 -0.000002171 10 1 -0.001722957 -0.003504424 -0.000002463 11 1 0.001646939 -0.003287485 -0.000019067 12 1 0.003807276 -0.000599260 -0.000091075 13 1 -0.032416204 -0.003092210 0.015693259 14 1 0.031911077 -0.000027723 0.019645939 15 16 -0.065586245 -0.208897023 -0.087219264 16 8 0.099852001 -0.151024462 0.307920702 17 8 -0.045308841 -0.037216287 -0.237110413 18 1 -0.034187075 -0.001884471 -0.020298635 19 1 0.032000589 0.000071440 -0.019280506 ------------------------------------------------------------------- Cartesian Forces: Max 0.307920702 RMS 0.080759355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.306750681 RMS 0.057239178 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.36D-01 DEPred=-2.49D-01 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D-01 1.0816D+00 Trust test= 9.50D-01 RLast= 3.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.596 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07990917 RMS(Int)= 0.01009664 Iteration 2 RMS(Cart)= 0.00976807 RMS(Int)= 0.00412194 Iteration 3 RMS(Cart)= 0.00011706 RMS(Int)= 0.00412076 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00412076 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00412076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74817 0.03761 0.03208 0.00000 0.02909 2.77726 R2 2.61032 0.00153 0.00396 0.00000 0.00383 2.61415 R3 2.79527 0.04727 0.08136 0.00000 0.08036 2.87563 R4 2.61016 0.00141 0.00343 0.00000 0.00330 2.61346 R5 2.79754 0.05252 0.08652 0.00000 0.08561 2.88316 R6 2.65621 0.00114 0.00264 0.00000 0.00278 2.65899 R7 2.07385 -0.00400 -0.00559 0.00000 -0.00559 2.06825 R8 2.62561 -0.00463 -0.00208 0.00000 -0.00181 2.62380 R9 2.07648 -0.00390 -0.00541 0.00000 -0.00541 2.07108 R10 2.65641 0.00133 0.00300 0.00000 0.00313 2.65954 R11 2.07668 -0.00367 -0.00497 0.00000 -0.00497 2.07171 R12 2.07396 -0.00382 -0.00528 0.00000 -0.00528 2.06869 R13 2.04799 0.03126 0.05197 0.00000 0.05197 2.09996 R14 2.79560 0.28123 0.27285 0.00000 0.27498 3.07058 R15 2.05279 0.03589 0.06157 0.00000 0.06157 2.11435 R16 2.04871 0.03370 0.05341 0.00000 0.05341 2.10213 R17 2.77360 0.25497 0.22693 0.00000 0.22911 3.00271 R18 2.04855 0.03339 0.05308 0.00000 0.05308 2.10163 R19 2.45752 0.30675 0.14000 0.00000 0.14000 2.59752 R20 2.73117 0.18911 0.19550 0.00000 0.19550 2.92666 A1 2.09730 -0.00959 -0.00828 0.00000 -0.00758 2.08972 A2 1.88672 0.04804 0.03725 0.00000 0.03443 1.92115 A3 2.29917 -0.03845 -0.02897 0.00000 -0.02685 2.27231 A4 2.09767 -0.00912 -0.00773 0.00000 -0.00708 2.09059 A5 1.89122 0.05248 0.04622 0.00000 0.04352 1.93473 A6 2.29429 -0.04336 -0.03849 0.00000 -0.03643 2.25786 A7 2.07149 0.00923 0.00822 0.00000 0.00769 2.07918 A8 2.11457 -0.00465 -0.00403 0.00000 -0.00376 2.11081 A9 2.09713 -0.00458 -0.00420 0.00000 -0.00393 2.09320 A10 2.11418 0.00005 -0.00018 0.00000 -0.00032 2.11386 A11 2.07877 -0.00030 -0.00024 0.00000 -0.00017 2.07860 A12 2.09024 0.00025 0.00042 0.00000 0.00049 2.09073 A13 2.11416 0.00005 -0.00031 0.00000 -0.00045 2.11370 A14 2.09021 0.00016 0.00026 0.00000 0.00033 2.09054 A15 2.07882 -0.00021 0.00005 0.00000 0.00012 2.07894 A16 2.07158 0.00938 0.00828 0.00000 0.00774 2.07931 A17 2.11411 -0.00522 -0.00507 0.00000 -0.00479 2.10931 A18 2.09750 -0.00416 -0.00322 0.00000 -0.00294 2.09456 A19 1.91290 0.00356 -0.00437 0.00000 -0.00616 1.90674 A20 1.88229 -0.02165 -0.01171 0.00000 -0.00994 1.87236 A21 1.91210 0.00464 -0.00597 0.00000 -0.00511 1.90699 A22 1.92449 0.01364 0.01881 0.00000 0.01847 1.94296 A23 1.90293 -0.01376 -0.02448 0.00000 -0.02473 1.87820 A24 1.92904 0.01368 0.02792 0.00000 0.02716 1.95620 A25 1.91259 0.00276 -0.00503 0.00000 -0.00403 1.90857 A26 1.88435 -0.01964 -0.00733 0.00000 -0.00540 1.87896 A27 1.91128 0.00105 -0.00766 0.00000 -0.00980 1.90148 A28 1.92476 0.01365 0.01930 0.00000 0.01810 1.94285 A29 1.90557 -0.01216 -0.01925 0.00000 -0.01939 1.88618 A30 1.92517 0.01434 0.02011 0.00000 0.02018 1.94534 A31 1.88019 -0.05923 -0.06443 0.00000 -0.06261 1.81758 A32 2.10763 0.05838 0.12406 0.00000 0.10405 2.21169 A33 1.59587 0.06571 0.10557 0.00000 0.08612 1.68198 A34 2.03078 -0.04304 -0.14054 0.00000 -0.13222 1.89856 A35 2.41317 -0.07098 -0.15890 0.00000 -0.15665 2.25651 A36 1.41635 0.09708 0.23865 0.00000 0.22279 1.63913 D1 -0.00070 -0.00010 -0.00098 0.00000 -0.00129 -0.00199 D2 3.14086 0.00012 -0.00125 0.00000 -0.00095 3.13991 D3 3.14127 0.00004 -0.00032 0.00000 -0.00028 3.14099 D4 -0.00036 0.00026 -0.00060 0.00000 0.00006 -0.00030 D5 0.00067 0.00008 0.00091 0.00000 0.00108 0.00175 D6 -3.14115 0.00002 0.00046 0.00000 0.00064 -3.14051 D7 -3.14140 -0.00007 0.00009 0.00000 -0.00014 -3.14154 D8 -0.00003 -0.00013 -0.00036 0.00000 -0.00058 -0.00061 D9 2.09588 0.00544 0.01401 0.00000 0.01347 2.10935 D10 0.00043 -0.00015 0.00080 0.00000 0.00065 0.00108 D11 -2.10007 -0.00640 -0.02250 0.00000 -0.02325 -2.12332 D12 -1.04528 0.00559 0.01476 0.00000 0.01461 -1.03067 D13 -3.14073 -0.00001 0.00155 0.00000 0.00179 -3.13894 D14 1.04196 -0.00626 -0.02175 0.00000 -0.02211 1.01985 D15 0.00032 0.00008 0.00043 0.00000 0.00071 0.00103 D16 -3.14138 0.00010 0.00011 0.00000 0.00040 -3.14098 D17 -3.14123 -0.00020 0.00078 0.00000 0.00030 -3.14093 D18 0.00026 -0.00017 0.00046 0.00000 -0.00001 0.00024 D19 -2.09668 -0.00664 -0.01588 0.00000 -0.01709 -2.11377 D20 0.00015 -0.00029 0.00017 0.00000 -0.00078 -0.00063 D21 2.09672 0.00592 0.01567 0.00000 0.01469 2.11141 D22 1.04487 -0.00639 -0.01619 0.00000 -0.01671 1.02816 D23 -3.14148 -0.00004 -0.00015 0.00000 -0.00040 3.14131 D24 -1.04491 0.00617 0.01535 0.00000 0.01507 -1.02984 D25 0.00006 -0.00004 0.00014 0.00000 0.00003 0.00010 D26 3.14151 0.00000 -0.00013 0.00000 -0.00019 3.14131 D27 -3.14142 -0.00006 0.00046 0.00000 0.00034 -3.14108 D28 0.00002 -0.00002 0.00019 0.00000 0.00011 0.00014 D29 -0.00009 0.00002 -0.00019 0.00000 -0.00024 -0.00033 D30 3.14134 0.00002 -0.00023 0.00000 -0.00024 3.14109 D31 -3.14153 -0.00002 0.00007 0.00000 -0.00001 -3.14154 D32 -0.00011 -0.00002 0.00004 0.00000 -0.00001 -0.00012 D33 -0.00029 -0.00004 -0.00035 0.00000 -0.00035 -0.00063 D34 3.14153 0.00002 0.00010 0.00000 0.00009 -3.14157 D35 3.14148 -0.00005 -0.00031 0.00000 -0.00035 3.14113 D36 0.00010 0.00001 0.00013 0.00000 0.00009 0.00019 D37 -0.00033 -0.00002 -0.00069 0.00000 -0.00105 -0.00139 D38 2.39260 -0.07660 -0.16600 0.00000 -0.17708 2.21552 D39 -2.48469 0.07166 0.15221 0.00000 0.15764 -2.32705 D40 -2.08846 0.00092 0.00075 0.00000 0.00186 -2.08660 D41 0.30447 -0.07567 -0.16456 0.00000 -0.17416 0.13031 D42 1.71037 0.07260 0.15365 0.00000 0.16055 1.87092 D43 2.08948 0.00031 0.00124 0.00000 0.00241 2.09189 D44 -1.80078 -0.07628 -0.16407 0.00000 -0.17361 -1.97439 D45 -0.39488 0.07199 0.15414 0.00000 0.16110 -0.23378 D46 0.00011 0.00019 0.00033 0.00000 0.00110 0.00122 D47 -2.43026 0.02291 0.04163 0.00000 0.03217 -2.39808 D48 1.98010 -0.02672 -0.04827 0.00000 -0.04629 1.93380 D49 2.08928 -0.00047 0.00104 0.00000 0.00347 2.09275 D50 -0.34109 0.02225 0.04234 0.00000 0.03454 -0.30655 D51 -2.21392 -0.02738 -0.04756 0.00000 -0.04393 -2.25785 D52 -2.08770 0.00252 0.00234 0.00000 0.00460 -2.08310 D53 1.76512 0.02524 0.04364 0.00000 0.03567 1.80079 D54 -0.10771 -0.02439 -0.04626 0.00000 -0.04280 -0.15051 Item Value Threshold Converged? Maximum Force 0.306751 0.000450 NO RMS Force 0.057239 0.000300 NO Maximum Displacement 0.409342 0.001800 NO RMS Displacement 0.086034 0.001200 NO Predicted change in Energy=-1.845332D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.594418 -0.143052 0.010019 2 6 0 -4.124991 -0.168833 0.005448 3 6 0 -3.417133 1.019233 -0.003805 4 6 0 -4.122481 2.236747 -0.007420 5 6 0 -5.510698 2.261733 -0.001745 6 6 0 -6.259318 1.070026 0.007418 7 6 0 -6.141685 -1.562926 0.019256 8 6 0 -3.606979 -1.603889 0.011775 9 1 0 -2.322673 1.022153 -0.007916 10 1 0 -3.560978 3.177920 -0.014487 11 1 0 -6.037988 3.222898 -0.004247 12 1 0 -7.353256 1.110673 0.011760 13 1 0 -6.772638 -1.706467 0.922682 14 1 0 -2.968867 -1.761510 0.909216 15 16 0 -4.867509 -2.571241 0.022158 16 8 0 -4.631995 -3.595482 0.908072 17 8 0 -5.390625 -3.512411 -1.090987 18 1 0 -6.794564 -1.712701 -0.876948 19 1 0 -2.978072 -1.764758 -0.891245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469661 0.000000 3 C 2.468130 1.382985 0.000000 4 C 2.798275 2.405615 1.407078 0.000000 5 C 2.406270 2.797836 2.434507 1.388453 0.000000 6 C 1.383349 2.467819 2.842661 2.434652 1.407367 7 C 1.521719 2.451682 3.753832 4.302953 3.876416 8 C 2.466569 1.525701 2.630029 3.875125 4.308986 9 H 3.473088 2.160318 1.094472 2.171301 3.420541 10 H 3.894141 3.394004 2.163501 1.095967 2.154291 11 H 3.395081 3.894033 3.424182 2.154454 1.096303 12 H 2.159940 3.472589 3.937215 3.421449 2.172588 13 H 2.159959 3.196196 4.421224 4.841214 4.265403 14 H 3.212706 2.165650 2.960926 4.261116 4.845332 15 S 2.534689 2.514593 3.872436 4.865458 4.875643 16 O 3.694866 3.579624 4.858292 5.925591 5.992233 17 O 3.550539 3.739454 5.060872 5.986245 5.877211 18 H 2.165840 3.207612 4.430901 4.847087 4.267367 19 H 3.207409 2.160199 2.954815 4.254746 4.839218 6 7 8 9 10 6 C 0.000000 7 C 2.635605 0.000000 8 C 3.766264 2.535048 0.000000 9 H 3.936966 4.611749 2.923342 0.000000 10 H 3.424141 5.397852 4.782103 2.486117 0.000000 11 H 2.164251 4.787005 5.404437 4.318201 2.477439 12 H 1.094701 2.935318 4.626385 5.031400 4.319209 13 H 2.968184 1.111253 3.295705 5.302223 5.920328 14 H 4.433724 3.301248 1.112399 3.001247 5.059822 15 S 3.898227 1.624879 1.588966 4.403359 5.895865 16 O 5.022581 2.683364 2.412561 5.243526 6.919333 17 O 4.791644 2.365845 2.835478 5.581007 7.019045 18 H 2.968529 1.118868 3.310947 5.313423 5.926053 19 H 4.428337 3.298211 1.112136 2.996113 5.053569 11 12 13 14 15 11 H 0.000000 12 H 2.488309 0.000000 13 H 5.069275 3.017147 0.000000 14 H 5.924377 5.317681 3.804193 0.000000 15 S 5.911241 4.442470 2.277782 2.246636 0.000000 16 O 7.021357 5.509676 2.854985 2.475772 1.374547 17 O 6.853063 5.142070 3.037475 3.596022 1.548723 18 H 5.068941 3.012206 1.799774 4.222407 2.293256 19 H 5.918325 5.312792 4.206240 1.800487 2.248264 16 17 18 19 16 O 0.000000 17 O 2.139779 0.000000 18 H 3.377553 2.292556 0.000000 19 H 3.053613 2.985732 3.816874 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 0.720949 -0.729670 -0.076257 2 6 0 0.735267 0.734248 0.052743 3 6 0 1.942123 1.405486 0.127477 4 6 0 3.139870 0.668793 0.076930 5 6 0 3.126982 -0.714122 -0.046288 6 6 0 1.915372 -1.425867 -0.124405 7 6 0 -0.713239 -1.234514 -0.138437 8 6 0 -0.685032 1.290626 0.083696 9 1 0 1.974896 2.495169 0.224365 10 1 0 4.095951 1.201306 0.135935 11 1 0 4.073352 -1.266245 -0.084037 12 1 0 1.926166 -2.516220 -0.221276 13 1 0 -0.867649 -1.782530 -1.092752 14 1 0 -0.818909 2.006516 -0.757142 15 16 0 -1.686344 0.062872 -0.037991 16 8 0 -2.697569 0.400877 -0.905491 17 8 0 -2.649187 -0.526188 1.022426 18 1 0 -0.887032 -1.956463 0.698493 19 1 0 -0.834964 1.845100 1.036023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7710219 0.6765780 0.5870170 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 342.7435944277 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.006332 0.000936 -0.005420 Ang= -0.96 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) = -0.667669910212E-02 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 0.9998 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 0.027896417 -0.008035531 0.000279324 2 6 -0.027913548 -0.002934773 -0.000160979 3 6 0.003592258 -0.010432149 0.000133080 4 6 -0.000544843 0.005153142 0.000045905 5 6 0.000605503 0.004819857 0.000010745 6 6 -0.003014998 -0.010140793 0.000006561 7 6 -0.050423990 0.091414830 0.026430020 8 6 0.070902774 0.088304492 -0.013665851 9 1 -0.002476469 -0.000180364 -0.000027582 10 1 -0.000973596 -0.002335099 -0.000025672 11 1 0.000902872 -0.002419175 -0.000036179 12 1 0.002512532 -0.000397505 -0.000143025 13 1 -0.011719271 0.000845897 -0.001608547 14 1 0.012134945 0.001352700 0.001452776 15 16 -0.078951881 -0.159579860 -0.104401635 16 8 0.028213337 -0.040791825 0.117827331 17 8 0.023588953 0.046351072 -0.024508468 18 1 -0.006744588 -0.002541505 -0.000154161 19 1 0.012413594 0.001546588 -0.001453640 ------------------------------------------------------------------- Cartesian Forces: Max 0.159579860 RMS 0.039581135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111543652 RMS 0.020283752 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01635 0.01672 0.02085 0.02087 0.02131 Eigenvalues --- 0.02137 0.02188 0.02224 0.02239 0.04477 Eigenvalues --- 0.05762 0.06710 0.08037 0.08111 0.08174 Eigenvalues --- 0.09829 0.09985 0.10011 0.11113 0.11604 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16198 Eigenvalues --- 0.20137 0.22000 0.22601 0.23883 0.24072 Eigenvalues --- 0.24649 0.33651 0.33654 0.33801 0.33804 Eigenvalues --- 0.35112 0.35213 0.37227 0.37230 0.37230 Eigenvalues --- 0.37247 0.39417 0.42024 0.43706 0.46226 Eigenvalues --- 0.47661 0.48712 0.69459 1.12415 1.25965 Eigenvalues --- 2.42849 RFO step: Lambda=-6.85183615D-02 EMin= 1.63450723D-02 Quartic linear search produced a step of 0.75807. Iteration 1 RMS(Cart)= 0.07792310 RMS(Int)= 0.01485208 Iteration 2 RMS(Cart)= 0.01441993 RMS(Int)= 0.00454093 Iteration 3 RMS(Cart)= 0.00036909 RMS(Int)= 0.00452769 Iteration 4 RMS(Cart)= 0.00000243 RMS(Int)= 0.00452769 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00452769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77726 -0.00968 0.02205 -0.10190 -0.08524 2.69201 R2 2.61415 -0.00552 0.00290 -0.01996 -0.01716 2.59699 R3 2.87563 -0.00732 0.06092 -0.08914 -0.03015 2.84548 R4 2.61346 -0.00525 0.00250 -0.01858 -0.01618 2.59728 R5 2.88316 -0.00726 0.06490 -0.08841 -0.02562 2.85753 R6 2.65899 0.00102 0.00211 0.00447 0.00669 2.66568 R7 2.06825 -0.00248 -0.00424 -0.00531 -0.00955 2.05871 R8 2.62380 -0.00378 -0.00138 -0.00318 -0.00435 2.61944 R9 2.07108 -0.00250 -0.00410 -0.00558 -0.00967 2.06140 R10 2.65954 0.00111 0.00237 0.00401 0.00648 2.66602 R11 2.07171 -0.00256 -0.00377 -0.00604 -0.00981 2.06190 R12 2.06869 -0.00253 -0.00400 -0.00574 -0.00974 2.05895 R13 2.09996 0.00524 0.03940 -0.01487 0.02453 2.12450 R14 3.07058 0.08895 0.20845 -0.02622 0.18624 3.25682 R15 2.11435 0.00440 0.04667 -0.02282 0.02385 2.13821 R16 2.10213 0.00794 0.04049 -0.00784 0.03266 2.13478 R17 3.00271 0.11154 0.17368 0.02020 0.19778 3.20049 R18 2.10163 0.00798 0.04024 -0.00729 0.03295 2.13458 R19 2.59752 0.11117 0.10613 -0.01615 0.08998 2.68749 R20 2.92666 -0.01852 0.14820 -0.12048 0.02772 2.95439 A1 2.08972 -0.00128 -0.00574 0.01183 0.00701 2.09673 A2 1.92115 0.02457 0.02610 0.02266 0.04544 1.96659 A3 2.27231 -0.02329 -0.02036 -0.03448 -0.05248 2.21984 A4 2.09059 0.00073 -0.00537 0.01766 0.01329 2.10389 A5 1.93473 0.02140 0.03299 0.00949 0.03900 1.97374 A6 2.25786 -0.02213 -0.02762 -0.02715 -0.05233 2.20553 A7 2.07918 0.00283 0.00583 -0.00397 0.00123 2.08041 A8 2.11081 -0.00159 -0.00285 0.00079 -0.00175 2.10906 A9 2.09320 -0.00123 -0.00298 0.00318 0.00052 2.09371 A10 2.11386 -0.00322 -0.00024 -0.01300 -0.01357 2.10029 A11 2.07860 0.00124 -0.00013 0.00433 0.00437 2.08297 A12 2.09073 0.00198 0.00037 0.00867 0.00920 2.09993 A13 2.11370 -0.00275 -0.00034 -0.01131 -0.01199 2.10171 A14 2.09054 0.00176 0.00025 0.00805 0.00847 2.09901 A15 2.07894 0.00099 0.00009 0.00326 0.00352 2.08247 A16 2.07931 0.00369 0.00586 -0.00120 0.00400 2.08331 A17 2.10931 -0.00216 -0.00363 -0.00072 -0.00403 2.10529 A18 2.09456 -0.00153 -0.00223 0.00193 0.00002 2.09458 A19 1.90674 0.00353 -0.00467 0.00734 0.00110 1.90783 A20 1.87236 -0.00803 -0.00753 0.00514 0.00279 1.87514 A21 1.90699 0.00167 -0.00387 -0.00448 -0.01115 1.89584 A22 1.94296 0.00703 0.01400 0.04012 0.05214 1.99510 A23 1.87820 -0.00631 -0.01874 -0.03205 -0.05031 1.82789 A24 1.95620 0.00229 0.02059 -0.01573 0.00384 1.96004 A25 1.90857 -0.00004 -0.00305 -0.02228 -0.02839 1.88017 A26 1.87896 -0.01181 -0.00409 0.00142 0.00262 1.88157 A27 1.90148 0.00392 -0.00743 0.00380 -0.00482 1.89666 A28 1.94285 0.00846 0.01372 0.03198 0.04472 1.98758 A29 1.88618 -0.00763 -0.01470 -0.04264 -0.05783 1.82835 A30 1.94534 0.00712 0.01530 0.02690 0.04016 1.98551 A31 1.81758 -0.02613 -0.04747 -0.03869 -0.09004 1.72754 A32 2.21169 -0.00389 0.07888 -0.13214 -0.07719 2.13449 A33 1.68198 0.02304 0.06528 0.04934 0.08594 1.76792 A34 1.89856 0.00552 -0.10023 0.05086 -0.05747 1.84110 A35 2.25651 -0.02782 -0.11876 -0.10691 -0.22032 2.03619 A36 1.63913 0.02984 0.16889 0.14657 0.31817 1.95730 D1 -0.00199 0.00097 -0.00098 0.01125 0.01072 0.00874 D2 3.13991 0.00051 -0.00072 0.00265 0.00170 -3.14158 D3 3.14099 0.00021 -0.00021 0.00318 0.00289 -3.13931 D4 -0.00030 -0.00025 0.00005 -0.00542 -0.00614 -0.00644 D5 0.00175 -0.00072 0.00082 -0.00759 -0.00704 -0.00529 D6 -3.14051 -0.00059 0.00049 -0.00663 -0.00631 3.13637 D7 -3.14154 0.00027 -0.00011 0.00239 0.00213 -3.13941 D8 -0.00061 0.00039 -0.00044 0.00335 0.00287 0.00225 D9 2.10935 0.00517 0.01021 0.04742 0.05853 2.16789 D10 0.00108 -0.00055 0.00049 -0.00807 -0.00722 -0.00615 D11 -2.12332 0.00055 -0.01763 0.01044 -0.00705 -2.13037 D12 -1.03067 0.00427 0.01108 0.03820 0.04996 -0.98071 D13 -3.13894 -0.00145 0.00136 -0.01730 -0.01580 3.12844 D14 1.01985 -0.00034 -0.01676 0.00121 -0.01563 1.00422 D15 0.00103 -0.00060 0.00054 -0.00779 -0.00758 -0.00654 D16 -3.14098 -0.00037 0.00030 -0.00528 -0.00519 3.13701 D17 -3.14093 -0.00003 0.00023 0.00261 0.00276 -3.13817 D18 0.00024 0.00020 -0.00001 0.00512 0.00514 0.00538 D19 -2.11377 -0.00213 -0.01296 -0.00963 -0.02200 -2.13577 D20 -0.00063 0.00097 -0.00059 0.01692 0.01687 0.01624 D21 2.11141 0.00482 0.01113 0.05237 0.06428 2.17569 D22 1.02816 -0.00266 -0.01267 -0.01930 -0.03167 0.99650 D23 3.14131 0.00044 -0.00030 0.00726 0.00720 -3.13467 D24 -1.02984 0.00429 0.01142 0.04270 0.05461 -0.97523 D25 0.00010 0.00002 0.00003 0.00104 0.00105 0.00115 D26 3.14131 0.00020 -0.00015 0.00267 0.00255 -3.13932 D27 -3.14108 -0.00021 0.00026 -0.00145 -0.00131 3.14080 D28 0.00014 -0.00003 0.00009 0.00018 0.00020 0.00033 D29 -0.00033 0.00024 -0.00018 0.00267 0.00254 0.00221 D30 3.14109 0.00022 -0.00018 0.00222 0.00204 -3.14006 D31 -3.14154 0.00006 -0.00001 0.00103 0.00103 -3.14052 D32 -0.00012 0.00004 -0.00001 0.00058 0.00052 0.00040 D33 -0.00063 0.00013 -0.00026 0.00085 0.00056 -0.00007 D34 -3.14157 0.00001 0.00007 -0.00011 -0.00017 3.14145 D35 3.14113 0.00015 -0.00026 0.00129 0.00106 -3.14099 D36 0.00019 0.00003 0.00007 0.00034 0.00033 0.00053 D37 -0.00139 0.00113 -0.00080 0.01753 0.01555 0.01416 D38 2.21552 -0.02325 -0.13424 -0.06440 -0.19743 2.01809 D39 -2.32705 0.03161 0.11950 0.12826 0.25272 -2.07434 D40 -2.08660 -0.00223 0.00141 -0.01782 -0.01952 -2.10612 D41 0.13031 -0.02661 -0.13203 -0.09974 -0.23250 -0.10219 D42 1.87092 0.02826 0.12171 0.09292 0.21765 2.08857 D43 2.09189 -0.00066 0.00183 0.00602 0.00589 2.09778 D44 -1.97439 -0.02503 -0.13161 -0.07590 -0.20709 -2.18148 D45 -0.23378 0.02983 0.12212 0.11675 0.24306 0.00928 D46 0.00122 -0.00126 0.00084 -0.02057 -0.01876 -0.01755 D47 -2.39808 0.01998 0.02439 0.14238 0.15982 -2.23826 D48 1.93380 -0.01010 -0.03509 -0.05014 -0.07455 1.85925 D49 2.09275 -0.00379 0.00263 -0.02807 -0.02521 2.06754 D50 -0.30655 0.01745 0.02618 0.13488 0.15337 -0.15318 D51 -2.25785 -0.01262 -0.03330 -0.05764 -0.08100 -2.33885 D52 -2.08310 -0.00279 0.00349 -0.04191 -0.03901 -2.12211 D53 1.80079 0.01845 0.02704 0.12104 0.13958 1.94037 D54 -0.15051 -0.01163 -0.03244 -0.07148 -0.09480 -0.24531 Item Value Threshold Converged? Maximum Force 0.111544 0.000450 NO RMS Force 0.020284 0.000300 NO Maximum Displacement 0.425895 0.001800 NO RMS Displacement 0.082592 0.001200 NO Predicted change in Energy=-3.063623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.584845 -0.159355 0.026426 2 6 0 -4.160941 -0.191297 -0.002277 3 6 0 -3.436327 0.976446 -0.020935 4 6 0 -4.119708 2.210474 -0.019388 5 6 0 -5.505298 2.243461 0.002094 6 6 0 -6.248094 1.044269 0.025342 7 6 0 -6.196107 -1.535318 0.046678 8 6 0 -3.599104 -1.595177 0.003290 9 1 0 -2.347213 0.957676 -0.038624 10 1 0 -3.547005 3.138737 -0.036337 11 1 0 -6.032692 3.198645 0.001819 12 1 0 -7.336989 1.077962 0.042284 13 1 0 -6.874261 -1.627773 0.938565 14 1 0 -2.918011 -1.689519 0.899609 15 16 0 -4.903712 -2.675077 0.016856 16 8 0 -4.649528 -3.564143 1.097363 17 8 0 -5.197900 -3.436778 -1.316360 18 1 0 -6.881259 -1.639538 -0.847738 19 1 0 -2.917874 -1.715581 -0.889663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424552 0.000000 3 C 2.430723 1.374422 0.000000 4 C 2.786542 2.402186 1.410616 0.000000 5 C 2.404255 2.781252 2.426211 1.386149 0.000000 6 C 1.374267 2.425613 2.812965 2.427357 1.410797 7 C 1.505764 2.439404 3.732280 4.283311 3.841663 8 C 2.450569 1.512141 2.576883 3.841161 4.285874 9 H 3.425530 2.147340 1.089420 2.170625 3.410045 10 H 3.877389 3.386326 2.165177 1.090847 2.153580 11 H 3.387822 3.872361 3.417572 2.153240 1.091110 12 H 2.145044 3.420568 3.902495 3.411346 2.171427 13 H 2.156581 3.211036 4.418369 4.820516 4.211590 14 H 3.196225 2.145447 2.867651 4.183130 4.792486 15 S 2.606318 2.592535 3.935514 4.948190 4.955214 16 O 3.689757 3.581064 4.831086 5.905425 5.971618 17 O 3.562907 3.651746 4.925222 5.893733 5.839343 18 H 2.153089 3.195675 4.403922 4.809877 4.206324 19 H 3.220838 2.157802 2.875846 4.197105 4.812900 6 7 8 9 10 6 C 0.000000 7 C 2.580199 0.000000 8 C 3.739560 2.598055 0.000000 9 H 3.902367 4.586533 2.843597 0.000000 10 H 3.418550 5.373214 4.734366 2.489284 0.000000 11 H 2.165245 4.736995 5.376159 4.313507 2.486702 12 H 1.089548 2.851467 4.595539 4.991882 4.314737 13 H 2.892381 1.124235 3.406238 5.304113 5.894123 14 H 4.396293 3.390749 1.129679 2.865961 4.958194 15 S 3.954867 1.723434 1.693627 4.442484 5.970253 16 O 4.994208 2.758981 2.485400 5.199805 6.886903 17 O 4.794044 2.543588 2.772926 5.391684 6.899370 18 H 2.892402 1.131492 3.390981 5.287510 5.882817 19 H 4.420902 3.414094 1.129573 2.862905 4.968740 11 12 13 14 15 11 H 0.000000 12 H 2.490005 0.000000 13 H 4.987990 2.887636 0.000000 14 H 5.865272 5.284063 3.956924 0.000000 15 S 5.981257 4.472895 2.414427 2.386123 0.000000 16 O 6.989182 5.466698 2.953674 2.559584 1.422161 17 O 6.816401 5.177306 3.341763 3.627854 1.563394 18 H 4.984961 2.895624 1.786355 4.331633 2.393858 19 H 5.886124 5.310460 4.359258 1.789461 2.384525 16 17 18 19 16 O 0.000000 17 O 2.478506 0.000000 18 H 3.531026 2.506666 0.000000 19 H 3.219328 2.888443 3.964336 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 0.728272 -0.716358 -0.079334 2 6 0 0.720108 0.703121 0.040508 3 6 0 1.899728 1.404806 0.112418 4 6 0 3.122058 0.701752 0.074187 5 6 0 3.131861 -0.679978 -0.035983 6 6 0 1.920523 -1.398969 -0.113823 7 6 0 -0.657614 -1.301249 -0.146769 8 6 0 -0.674042 1.288283 0.062851 9 1 0 1.899174 2.490711 0.199858 10 1 0 4.059692 1.256100 0.133250 11 1 0 4.078007 -1.222698 -0.064005 12 1 0 1.935996 -2.484960 -0.200417 13 1 0 -0.755312 -1.919172 -1.080863 14 1 0 -0.750713 2.026929 -0.788442 15 16 0 -1.775633 0.006041 -0.040690 16 8 0 -2.652812 0.344223 -1.107804 17 8 0 -2.551367 -0.359783 1.266449 18 1 0 -0.779528 -2.040399 0.701210 19 1 0 -0.789124 1.912877 0.996968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5816772 0.6692492 0.5932118 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 340.7002657921 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.019694 -0.001058 -0.003562 Ang= 2.30 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) = -0.786493063005E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 0.9977 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 0.006105862 -0.018099214 -0.000185689 2 6 -0.003986474 -0.017885936 0.000179829 3 6 0.007780965 0.008080200 -0.000404046 4 6 0.003676829 0.000480547 -0.000071741 5 6 -0.003863108 0.000636872 0.000172921 6 6 -0.008189461 0.008382097 0.000291480 7 6 -0.025776290 0.025421755 0.015756281 8 6 0.035571128 0.039273357 -0.008630615 9 1 0.000151049 0.000606391 -0.000077949 10 1 -0.000041040 -0.000634415 0.000002065 11 1 -0.000003331 -0.000729770 -0.000045826 12 1 -0.000192494 0.000812762 -0.000066345 13 1 0.001402660 -0.000900652 -0.006527113 14 1 -0.001819981 -0.003245641 -0.006277756 15 16 -0.026435941 -0.069693441 -0.092341201 16 8 -0.007716461 -0.008431078 0.027851946 17 8 0.022028452 0.040233615 0.058448098 18 1 0.003379632 -0.003004307 0.005576934 19 1 -0.002071996 -0.001303142 0.006348728 ------------------------------------------------------------------- Cartesian Forces: Max 0.092341201 RMS 0.021415838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073590180 RMS 0.009330490 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.20D-02 DEPred=-3.06D-02 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-01 DXNew= 8.4853D-01 2.5249D+00 Trust test= 2.35D+00 RLast= 8.42D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01628 0.01680 0.02031 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.04452 Eigenvalues --- 0.05700 0.06789 0.08037 0.08189 0.08687 Eigenvalues --- 0.09499 0.10055 0.10084 0.10728 0.12250 Eigenvalues --- 0.13238 0.15999 0.16000 0.16000 0.16003 Eigenvalues --- 0.16448 0.22000 0.22588 0.23073 0.24089 Eigenvalues --- 0.24662 0.33644 0.33654 0.33802 0.33805 Eigenvalues --- 0.35165 0.36484 0.37229 0.37230 0.37235 Eigenvalues --- 0.37337 0.38783 0.41927 0.43738 0.46209 Eigenvalues --- 0.47667 0.49048 0.56057 1.11766 1.27339 Eigenvalues --- 2.42358 RFO step: Lambda=-1.52614193D-02 EMin= 1.62773611D-02 Quartic linear search produced a step of 0.31445. Iteration 1 RMS(Cart)= 0.04747109 RMS(Int)= 0.00329870 Iteration 2 RMS(Cart)= 0.00278469 RMS(Int)= 0.00164184 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00164183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69201 0.00711 -0.02681 0.02825 -0.00010 2.69192 R2 2.59699 0.01154 -0.00540 0.03315 0.02775 2.62474 R3 2.84548 -0.00527 -0.00948 -0.01059 -0.02059 2.82489 R4 2.59728 0.01107 -0.00509 0.03188 0.02678 2.62406 R5 2.85753 -0.00789 -0.00806 -0.01645 -0.02527 2.83226 R6 2.66568 0.00045 0.00210 0.00048 0.00259 2.66826 R7 2.05871 0.00014 -0.00300 0.00188 -0.00112 2.05758 R8 2.61944 0.00458 -0.00137 0.01331 0.01196 2.63140 R9 2.06140 -0.00056 -0.00304 -0.00069 -0.00373 2.05767 R10 2.66602 0.00016 0.00204 -0.00046 0.00159 2.66761 R11 2.06190 -0.00064 -0.00309 -0.00090 -0.00398 2.05792 R12 2.05895 0.00022 -0.00306 0.00222 -0.00085 2.05810 R13 2.12450 -0.00595 0.00771 -0.02002 -0.01230 2.11219 R14 3.25682 0.02057 0.05856 0.00749 0.06729 3.32410 R15 2.13821 -0.00618 0.00750 -0.01964 -0.01213 2.12608 R16 2.13478 -0.00581 0.01027 -0.02117 -0.01090 2.12388 R17 3.20049 0.03705 0.06219 0.02040 0.08371 3.28420 R18 2.13458 -0.00613 0.01036 -0.02231 -0.01195 2.12264 R19 2.68749 0.02505 0.02829 0.00152 0.02981 2.71731 R20 2.95439 -0.07359 0.00872 -0.06821 -0.05949 2.89490 A1 2.09673 -0.00152 0.00221 -0.00146 0.00092 2.09766 A2 1.96659 0.00833 0.01429 0.01130 0.02490 1.99149 A3 2.21984 -0.00681 -0.01650 -0.00990 -0.02599 2.19385 A4 2.10389 -0.00139 0.00418 -0.00435 0.00010 2.10399 A5 1.97374 0.00552 0.01226 0.00500 0.01633 1.99006 A6 2.20553 -0.00414 -0.01646 -0.00076 -0.01669 2.18883 A7 2.08041 -0.00011 0.00039 -0.00411 -0.00387 2.07654 A8 2.10906 0.00068 -0.00055 0.00697 0.00649 2.11555 A9 2.09371 -0.00057 0.00016 -0.00286 -0.00263 2.09109 A10 2.10029 0.00157 -0.00427 0.00801 0.00363 2.10392 A11 2.08297 -0.00109 0.00137 -0.00585 -0.00442 2.07854 A12 2.09993 -0.00048 0.00289 -0.00216 0.00079 2.10072 A13 2.10171 0.00153 -0.00377 0.00712 0.00324 2.10495 A14 2.09901 -0.00040 0.00266 -0.00133 0.00139 2.10040 A15 2.08247 -0.00113 0.00111 -0.00579 -0.00463 2.07783 A16 2.08331 -0.00008 0.00126 -0.00524 -0.00410 2.07921 A17 2.10529 0.00087 -0.00127 0.00907 0.00787 2.11316 A18 2.09458 -0.00079 0.00001 -0.00384 -0.00377 2.09082 A19 1.90783 0.00508 0.00034 0.02876 0.02893 1.93676 A20 1.87514 -0.00473 0.00088 -0.01868 -0.01608 1.85907 A21 1.89584 0.00115 -0.00351 0.01366 0.00826 1.90410 A22 1.99510 0.00124 0.01640 0.00662 0.02209 2.01719 A23 1.82789 -0.00165 -0.01582 -0.00830 -0.02380 1.80408 A24 1.96004 -0.00070 0.00121 -0.01943 -0.01837 1.94168 A25 1.88017 0.00166 -0.00893 0.02102 0.01049 1.89067 A26 1.88157 -0.00660 0.00082 -0.01685 -0.01431 1.86726 A27 1.89666 0.00640 -0.00151 0.03206 0.03061 1.92727 A28 1.98758 0.00129 0.01406 -0.01600 -0.00215 1.98543 A29 1.82835 -0.00223 -0.01819 -0.00983 -0.02818 1.80017 A30 1.98551 0.00016 0.01263 -0.00588 0.00604 1.99154 A31 1.72754 -0.00255 -0.02831 0.01886 -0.01172 1.71582 A32 2.13449 -0.01279 -0.02427 -0.09360 -0.12136 2.01314 A33 1.76792 0.00717 0.02702 0.04225 0.06304 1.83096 A34 1.84110 0.00806 -0.01807 0.03460 0.00811 1.84920 A35 2.03619 -0.00791 -0.06928 -0.05123 -0.11825 1.91794 A36 1.95730 0.00517 0.10005 0.03451 0.14115 2.09845 D1 0.00874 0.00074 0.00337 0.00437 0.00805 0.01678 D2 -3.14158 -0.00021 0.00053 -0.00864 -0.00835 3.13326 D3 -3.13931 0.00003 0.00091 -0.00577 -0.00521 3.13867 D4 -0.00644 -0.00092 -0.00193 -0.01878 -0.02160 -0.02804 D5 -0.00529 -0.00049 -0.00221 -0.00316 -0.00558 -0.01087 D6 3.13637 -0.00043 -0.00198 -0.00516 -0.00728 3.12910 D7 -3.13941 0.00027 0.00067 0.00849 0.00909 -3.13032 D8 0.00225 0.00033 0.00090 0.00649 0.00740 0.00965 D9 2.16789 0.00148 0.01841 0.02003 0.03914 2.20702 D10 -0.00615 -0.00017 -0.00227 0.00598 0.00402 -0.00212 D11 -2.13037 0.00280 -0.00222 0.03249 0.03071 -2.09966 D12 -0.98071 0.00074 0.01571 0.00907 0.02517 -0.95554 D13 3.12844 -0.00092 -0.00497 -0.00498 -0.00995 3.11849 D14 1.00422 0.00205 -0.00491 0.02153 0.01674 1.02096 D15 -0.00654 -0.00055 -0.00238 -0.00348 -0.00607 -0.01261 D16 3.13701 -0.00043 -0.00163 -0.00391 -0.00567 3.13134 D17 -3.13817 0.00047 0.00087 0.01135 0.01212 -3.12606 D18 0.00538 0.00059 0.00162 0.01092 0.01251 0.01790 D19 -2.13577 0.00282 -0.00692 0.03962 0.03318 -2.10259 D20 0.01624 0.00145 0.00531 0.02280 0.02825 0.04450 D21 2.17569 0.00145 0.02021 0.02478 0.04546 2.22115 D22 0.99650 0.00183 -0.00996 0.02569 0.01596 1.01246 D23 -3.13467 0.00046 0.00227 0.00887 0.01104 -3.12363 D24 -0.97523 0.00046 0.01717 0.01085 0.02825 -0.94698 D25 0.00115 0.00012 0.00033 0.00153 0.00185 0.00300 D26 -3.13932 0.00015 0.00080 0.00096 0.00179 -3.13752 D27 3.14080 0.00000 -0.00041 0.00197 0.00146 -3.14092 D28 0.00033 0.00004 0.00006 0.00140 0.00141 0.00175 D29 0.00221 0.00014 0.00080 -0.00034 0.00051 0.00272 D30 -3.14006 0.00011 0.00064 0.00151 0.00217 -3.13789 D31 -3.14052 0.00010 0.00032 0.00023 0.00056 -3.13996 D32 0.00040 0.00008 0.00016 0.00208 0.00222 0.00262 D33 -0.00007 0.00006 0.00018 0.00120 0.00138 0.00131 D34 3.14145 0.00000 -0.00005 0.00319 0.00305 -3.13868 D35 -3.14099 0.00008 0.00033 -0.00064 -0.00026 -3.14126 D36 0.00053 0.00002 0.00010 0.00135 0.00141 0.00194 D37 0.01416 0.00086 0.00489 0.00703 0.01114 0.02530 D38 2.01809 0.00317 -0.06208 0.02189 -0.03598 1.98211 D39 -2.07434 0.00795 0.07947 0.04290 0.12313 -1.95121 D40 -2.10612 -0.00300 -0.00614 -0.02036 -0.02861 -2.13473 D41 -0.10219 -0.00068 -0.07311 -0.00550 -0.07574 -0.17792 D42 2.08857 0.00409 0.06844 0.01552 0.08337 2.17194 D43 2.09778 -0.00121 0.00185 0.00026 0.00063 2.09841 D44 -2.18148 0.00111 -0.06512 0.01512 -0.04649 -2.22797 D45 0.00928 0.00589 0.07643 0.03614 0.11262 0.12190 D46 -0.01755 -0.00131 -0.00590 -0.01697 -0.02220 -0.03975 D47 -2.23826 0.01085 0.05026 0.06445 0.11371 -2.12455 D48 1.85925 0.00300 -0.02344 0.02651 0.00736 1.86661 D49 2.06754 -0.00299 -0.00793 -0.01209 -0.02018 2.04736 D50 -0.15318 0.00918 0.04823 0.06933 0.11574 -0.03744 D51 -2.33885 0.00133 -0.02547 0.03139 0.00939 -2.32947 D52 -2.12211 -0.00486 -0.01227 -0.04191 -0.05465 -2.17676 D53 1.94037 0.00730 0.04389 0.03951 0.08126 2.02163 D54 -0.24531 -0.00055 -0.02981 0.00157 -0.02509 -0.27039 Item Value Threshold Converged? Maximum Force 0.073590 0.000450 NO RMS Force 0.009330 0.000300 NO Maximum Displacement 0.280215 0.001800 NO RMS Displacement 0.046733 0.001200 NO Predicted change in Energy=-9.786076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.583799 -0.179273 0.039988 2 6 0 -4.160849 -0.211323 -0.018225 3 6 0 -3.428847 0.968335 -0.045958 4 6 0 -4.117242 2.201052 -0.031131 5 6 0 -5.508587 2.234132 0.014243 6 6 0 -6.255182 1.036600 0.049511 7 6 0 -6.224571 -1.529702 0.059686 8 6 0 -3.580842 -1.593290 -0.010083 9 1 0 -2.340647 0.956438 -0.080900 10 1 0 -3.545214 3.127215 -0.056699 11 1 0 -6.036284 3.186707 0.022076 12 1 0 -7.343012 1.077835 0.082096 13 1 0 -6.921499 -1.629109 0.927854 14 1 0 -2.907667 -1.688764 0.884845 15 16 0 -4.916967 -2.704641 -0.002863 16 8 0 -4.755398 -3.509198 1.177919 17 8 0 -5.049616 -3.369103 -1.376782 18 1 0 -6.903912 -1.627814 -0.831747 19 1 0 -2.876733 -1.727984 -0.874826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424501 0.000000 3 C 2.442991 1.388592 0.000000 4 C 2.796746 2.412803 1.411984 0.000000 5 C 2.414713 2.792436 2.435402 1.392477 0.000000 6 C 1.388953 2.438878 2.828770 2.435823 1.411641 7 C 1.494870 2.450131 3.750656 4.285744 3.831597 8 C 2.452303 1.498769 2.566381 3.832127 4.285551 9 H 3.438384 2.163499 1.088826 2.169754 3.417220 10 H 3.885619 3.395043 2.162040 1.088874 2.158115 11 H 3.396304 3.881428 3.424110 2.158024 1.089002 12 H 2.162620 3.434844 3.917790 3.417606 2.169503 13 H 2.163278 3.244437 4.460229 4.842896 4.213743 14 H 3.186539 2.137483 2.863249 4.175254 4.786631 15 S 2.612276 2.605491 3.963219 4.970531 4.974111 16 O 3.615181 3.558122 4.827620 5.871626 5.908237 17 O 3.530950 3.550656 4.817816 5.805749 5.791532 18 H 2.144969 3.192594 4.408348 4.802783 4.192523 19 H 3.250169 2.164019 2.874367 4.205711 4.838952 6 7 8 9 10 6 C 0.000000 7 C 2.566504 0.000000 8 C 3.751262 2.645414 0.000000 9 H 3.917526 4.613623 2.836232 0.000000 10 H 3.424306 5.373953 4.720869 2.482708 0.000000 11 H 2.161395 4.720315 5.373882 4.317689 2.493025 12 H 1.089100 2.837368 4.614903 5.006492 4.317695 13 H 2.884696 1.117724 3.470014 5.356009 5.915341 14 H 4.396731 3.421702 1.123911 2.872501 4.948396 15 S 3.973719 1.759040 1.737924 4.477388 5.991255 16 O 4.918021 2.706902 2.541974 5.230444 6.857900 17 O 4.785177 2.612921 2.679305 5.265750 6.797646 18 H 2.880376 1.125071 3.423320 5.297689 5.872976 19 H 4.462201 3.481472 1.123251 2.850232 4.968818 11 12 13 14 15 11 H 0.000000 12 H 2.481629 0.000000 13 H 4.979571 2.867146 0.000000 14 H 5.856862 5.288739 4.014506 0.000000 15 S 5.996788 4.494445 2.457875 2.420189 0.000000 16 O 6.914606 5.379353 2.879107 2.610361 1.437937 17 O 6.775615 5.211837 3.441348 3.539272 1.531914 18 H 4.966025 2.889369 1.759690 4.349757 2.407189 19 H 5.911124 5.360594 4.429398 1.760380 2.424197 16 17 18 19 16 O 0.000000 17 O 2.575401 0.000000 18 H 3.492059 2.601454 0.000000 19 H 3.303917 2.768872 4.028655 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 0.708556 -0.717732 -0.054958 2 6 0 0.698080 0.705034 0.014531 3 6 0 1.888684 1.418450 0.055629 4 6 0 3.110707 0.711203 0.043044 5 6 0 3.122617 -0.680081 -0.013344 6 6 0 1.913966 -1.407751 -0.062209 7 6 0 -0.651440 -1.337354 -0.088366 8 6 0 -0.674696 1.306402 0.002328 9 1 0 1.893346 2.506391 0.099274 10 1 0 4.045398 1.268609 0.079084 11 1 0 4.066971 -1.222376 -0.019410 12 1 0 1.938628 -2.495796 -0.103308 13 1 0 -0.755983 -2.025719 -0.962741 14 1 0 -0.754003 1.988086 -0.887724 15 16 0 -1.806451 -0.012265 -0.022701 16 8 0 -2.600790 0.171139 -1.207206 17 8 0 -2.481726 -0.145563 1.345874 18 1 0 -0.765763 -2.022179 0.796919 19 1 0 -0.804088 2.005597 0.871855 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4996663 0.6724487 0.5999664 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 340.3687426523 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999367 0.035573 -0.000638 -0.000502 Ang= 4.08 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) = -0.928332477556E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9973 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 0.003460604 -0.002035240 -0.000780243 2 6 -0.002230474 -0.003676968 0.001180187 3 6 -0.003053625 0.004080068 -0.000416453 4 6 0.001501282 -0.004686807 -0.000063297 5 6 -0.001658855 -0.004356024 0.000118027 6 6 0.002359195 0.003249490 0.000167587 7 6 -0.014846604 0.006150652 0.003704679 8 6 0.021273294 0.018943378 -0.002588035 9 1 -0.000707364 -0.000460431 -0.000103567 10 1 -0.000193003 0.000191813 0.000016334 11 1 0.000233690 0.000161351 0.000015999 12 1 0.000729839 -0.000392988 0.000115392 13 1 0.003967563 -0.001301965 -0.003005075 14 1 -0.002421176 -0.003265702 -0.003749567 15 16 -0.004179096 -0.026473988 -0.063334373 16 8 -0.008804950 -0.005913507 0.004060800 17 8 0.006619234 0.022486842 0.057700481 18 1 0.002066251 -0.001597052 0.003464306 19 1 -0.004115803 -0.001102921 0.003496817 ------------------------------------------------------------------- Cartesian Forces: Max 0.063334373 RMS 0.013285118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062076268 RMS 0.006481540 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.42D-02 DEPred=-9.79D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 1.4270D+00 1.2413D+00 Trust test= 1.45D+00 RLast= 4.14D-01 DXMaxT set to 1.24D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01624 0.01682 0.02024 0.02085 0.02128 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.04441 Eigenvalues --- 0.05650 0.06721 0.07224 0.08151 0.08166 Eigenvalues --- 0.09249 0.10024 0.10087 0.10701 0.12538 Eigenvalues --- 0.13260 0.15698 0.16000 0.16000 0.16001 Eigenvalues --- 0.16041 0.22000 0.22365 0.22672 0.24085 Eigenvalues --- 0.24654 0.33645 0.33654 0.33803 0.33809 Eigenvalues --- 0.35220 0.36553 0.37226 0.37230 0.37240 Eigenvalues --- 0.37385 0.38261 0.41961 0.43853 0.46243 Eigenvalues --- 0.47671 0.50843 0.55660 1.03527 1.12896 Eigenvalues --- 2.42103 RFO step: Lambda=-5.61923921D-03 EMin= 1.62444759D-02 Quartic linear search produced a step of 0.44729. Iteration 1 RMS(Cart)= 0.03152726 RMS(Int)= 0.00109103 Iteration 2 RMS(Cart)= 0.00107046 RMS(Int)= 0.00036119 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00036119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69192 0.00005 -0.00004 -0.00527 -0.00537 2.68654 R2 2.62474 -0.00130 0.01241 -0.01081 0.00160 2.62634 R3 2.82489 -0.00117 -0.00921 0.00144 -0.00775 2.81714 R4 2.62406 -0.00128 0.01198 -0.01041 0.00156 2.62562 R5 2.83226 -0.00320 -0.01130 -0.00186 -0.01324 2.81902 R6 2.66826 -0.00524 0.00116 -0.01687 -0.01571 2.65255 R7 2.05758 -0.00070 -0.00050 -0.00330 -0.00381 2.05378 R8 2.63140 -0.00140 0.00535 -0.00715 -0.00180 2.62960 R9 2.05767 0.00006 -0.00167 0.00055 -0.00111 2.05656 R10 2.66761 -0.00506 0.00071 -0.01617 -0.01545 2.65216 R11 2.05792 0.00003 -0.00178 0.00051 -0.00128 2.05664 R12 2.05810 -0.00074 -0.00038 -0.00353 -0.00391 2.05420 R13 2.11219 -0.00469 -0.00550 -0.01083 -0.01633 2.09586 R14 3.32410 0.00398 0.03010 -0.00012 0.03005 3.35416 R15 2.12608 -0.00385 -0.00543 -0.00707 -0.01250 2.11358 R16 2.12388 -0.00416 -0.00488 -0.00879 -0.01366 2.11022 R17 3.28420 0.01503 0.03744 0.00938 0.04683 3.33104 R18 2.12264 -0.00514 -0.00534 -0.01231 -0.01766 2.10498 R19 2.71731 0.00565 0.01333 -0.00051 0.01282 2.73013 R20 2.89490 -0.06208 -0.02661 -0.05157 -0.07818 2.81672 A1 2.09766 -0.00075 0.00041 -0.00119 -0.00082 2.09684 A2 1.99149 0.00390 0.01114 0.00898 0.02012 2.01161 A3 2.19385 -0.00315 -0.01162 -0.00769 -0.01933 2.17452 A4 2.10399 -0.00110 0.00004 -0.00455 -0.00451 2.09948 A5 1.99006 0.00269 0.00730 0.00900 0.01621 2.00628 A6 2.18883 -0.00160 -0.00747 -0.00435 -0.01179 2.17704 A7 2.07654 0.00076 -0.00173 0.00487 0.00311 2.07966 A8 2.11555 -0.00086 0.00290 -0.00788 -0.00496 2.11059 A9 2.09109 0.00010 -0.00117 0.00302 0.00185 2.09294 A10 2.10392 0.00030 0.00162 -0.00083 0.00078 2.10470 A11 2.07854 0.00012 -0.00198 0.00335 0.00138 2.07992 A12 2.10072 -0.00042 0.00035 -0.00252 -0.00216 2.09856 A13 2.10495 0.00021 0.00145 -0.00149 -0.00004 2.10491 A14 2.10040 -0.00040 0.00062 -0.00248 -0.00186 2.09854 A15 2.07783 0.00018 -0.00207 0.00397 0.00190 2.07973 A16 2.07921 0.00058 -0.00183 0.00341 0.00157 2.08078 A17 2.11316 -0.00067 0.00352 -0.00676 -0.00324 2.10992 A18 2.09082 0.00009 -0.00169 0.00335 0.00167 2.09248 A19 1.93676 0.00305 0.01294 0.01513 0.02796 1.96472 A20 1.85907 -0.00277 -0.00719 -0.01626 -0.02329 1.83578 A21 1.90410 0.00102 0.00369 0.01350 0.01667 1.92076 A22 2.01719 -0.00101 0.00988 -0.02008 -0.01005 2.00715 A23 1.80408 -0.00006 -0.01065 0.00438 -0.00654 1.79755 A24 1.94168 0.00007 -0.00822 0.00631 -0.00190 1.93978 A25 1.89067 0.00226 0.00469 0.02206 0.02624 1.91691 A26 1.86726 -0.00430 -0.00640 -0.01780 -0.02404 1.84322 A27 1.92727 0.00398 0.01369 0.01852 0.03212 1.95939 A28 1.98543 -0.00037 -0.00096 -0.01260 -0.01354 1.97189 A29 1.80017 -0.00025 -0.01261 0.00624 -0.00704 1.79312 A30 1.99154 -0.00074 0.00270 -0.01259 -0.00963 1.98191 A31 1.71582 0.00045 -0.00524 0.01590 0.01007 1.72589 A32 2.01314 -0.00591 -0.05428 -0.02929 -0.08300 1.93014 A33 1.83096 0.00271 0.02820 0.01243 0.04100 1.87196 A34 1.84920 0.00622 0.00363 0.02516 0.02720 1.87641 A35 1.91794 0.00023 -0.05289 0.00280 -0.04952 1.86842 A36 2.09845 -0.00294 0.06313 -0.01935 0.04587 2.14433 D1 0.01678 -0.00017 0.00360 -0.01793 -0.01436 0.00243 D2 3.13326 -0.00060 -0.00373 -0.01361 -0.01757 3.11569 D3 3.13867 -0.00034 -0.00233 -0.01318 -0.01577 3.12290 D4 -0.02804 -0.00077 -0.00966 -0.00886 -0.01899 -0.04702 D5 -0.01087 0.00013 -0.00250 0.01134 0.00889 -0.00198 D6 3.12910 0.00009 -0.00326 0.00994 0.00669 3.13579 D7 -3.13032 0.00023 0.00407 0.00579 0.00994 -3.12037 D8 0.00965 0.00020 0.00331 0.00439 0.00775 0.01740 D9 2.20702 -0.00096 0.01751 -0.01954 -0.00216 2.20486 D10 -0.00212 0.00025 0.00180 0.00709 0.00880 0.00668 D11 -2.09966 0.00119 0.01374 0.00154 0.01555 -2.08411 D12 -0.95554 -0.00110 0.01126 -0.01439 -0.00337 -0.95892 D13 3.11849 0.00010 -0.00445 0.01225 0.00759 3.12608 D14 1.02096 0.00105 0.00749 0.00670 0.01433 1.03530 D15 -0.01261 0.00006 -0.00271 0.01201 0.00934 -0.00327 D16 3.13134 -0.00001 -0.00254 0.00859 0.00606 3.13740 D17 -3.12606 0.00047 0.00542 0.00698 0.01245 -3.11361 D18 0.01790 0.00041 0.00560 0.00355 0.00917 0.02707 D19 -2.10259 0.00234 0.01484 0.01852 0.03374 -2.06885 D20 0.04450 0.00065 0.01264 0.00559 0.01802 0.06252 D21 2.22115 -0.00061 0.02034 -0.01018 0.00985 2.23101 D22 1.01246 0.00190 0.00714 0.02309 0.03051 1.04298 D23 -3.12363 0.00021 0.00494 0.01015 0.01479 -3.10884 D24 -0.94698 -0.00105 0.01264 -0.00561 0.00662 -0.94035 D25 0.00300 0.00007 0.00083 -0.00002 0.00079 0.00378 D26 -3.13752 -0.00003 0.00080 -0.00382 -0.00305 -3.14057 D27 -3.14092 0.00014 0.00066 0.00334 0.00402 -3.13690 D28 0.00175 0.00004 0.00063 -0.00046 0.00018 0.00193 D29 0.00272 -0.00010 0.00023 -0.00633 -0.00613 -0.00341 D30 -3.13789 -0.00008 0.00097 -0.00434 -0.00337 -3.14126 D31 -3.13996 0.00001 0.00025 -0.00248 -0.00225 3.14097 D32 0.00262 0.00003 0.00099 -0.00049 0.00051 0.00312 D33 0.00131 0.00000 0.00062 0.00056 0.00118 0.00249 D34 -3.13868 0.00004 0.00137 0.00196 0.00336 -3.13532 D35 -3.14126 -0.00002 -0.00012 -0.00141 -0.00155 3.14038 D36 0.00194 0.00002 0.00063 -0.00001 0.00063 0.00257 D37 0.02530 0.00010 0.00498 -0.00302 0.00189 0.02719 D38 1.98211 0.00550 -0.01609 0.02500 0.01005 1.99216 D39 -1.95121 -0.00104 0.05507 -0.01501 0.04001 -1.91120 D40 -2.13473 -0.00104 -0.01280 0.00350 -0.00974 -2.14447 D41 -0.17792 0.00436 -0.03388 0.03151 -0.00158 -0.17951 D42 2.17194 -0.00218 0.03729 -0.00850 0.02838 2.20033 D43 2.09841 -0.00031 0.00028 0.00690 0.00690 2.10531 D44 -2.22797 0.00509 -0.02079 0.03491 0.01506 -2.21291 D45 0.12190 -0.00145 0.05037 -0.00510 0.04502 0.16692 D46 -0.03975 -0.00042 -0.00993 -0.00125 -0.01092 -0.05067 D47 -2.12455 0.00380 0.05086 0.01589 0.06682 -2.05772 D48 1.86661 0.00282 0.00329 0.02011 0.02393 1.89054 D49 2.04736 -0.00075 -0.00902 0.00659 -0.00239 2.04496 D50 -0.03744 0.00347 0.05177 0.02373 0.07535 0.03791 D51 -2.32947 0.00248 0.00420 0.02795 0.03245 -2.29701 D52 -2.17676 -0.00190 -0.02444 -0.00377 -0.02820 -2.20496 D53 2.02163 0.00232 0.03635 0.01337 0.04954 2.07117 D54 -0.27039 0.00134 -0.01122 0.01759 0.00665 -0.26375 Item Value Threshold Converged? Maximum Force 0.062076 0.000450 NO RMS Force 0.006482 0.000300 NO Maximum Displacement 0.187834 0.001800 NO RMS Displacement 0.031499 0.001200 NO Predicted change in Energy=-4.372728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.577839 -0.186606 0.041733 2 6 0 -4.158226 -0.217085 -0.028116 3 6 0 -3.432907 0.967333 -0.067538 4 6 0 -4.119909 2.191113 -0.041516 5 6 0 -5.509385 2.221861 0.027444 6 6 0 -6.249268 1.029959 0.068107 7 6 0 -6.242902 -1.520751 0.053419 8 6 0 -3.556694 -1.582129 -0.015144 9 1 0 -2.347284 0.956118 -0.117081 10 1 0 -3.552085 3.118974 -0.073353 11 1 0 -6.036221 3.173974 0.046996 12 1 0 -7.334598 1.067453 0.116008 13 1 0 -6.934735 -1.644016 0.911460 14 1 0 -2.899452 -1.697985 0.880171 15 16 0 -4.918956 -2.700776 -0.018235 16 8 0 -4.854795 -3.467240 1.204728 17 8 0 -4.962513 -3.332767 -1.367461 18 1 0 -6.919718 -1.619617 -0.831505 19 1 0 -2.849377 -1.739701 -0.861112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421657 0.000000 3 C 2.438083 1.389420 0.000000 4 C 2.790347 2.408540 1.403669 0.000000 5 C 2.409482 2.788759 2.427885 1.391526 0.000000 6 C 1.389799 2.436562 2.820321 2.427852 1.403464 7 C 1.490768 2.460095 3.755166 4.277154 3.813905 8 C 2.456776 1.491762 2.553003 3.815136 4.276115 9 H 3.430383 2.159591 1.086811 2.161741 3.409088 10 H 3.878632 3.390980 2.154947 1.088285 2.155457 11 H 3.391701 3.877084 3.414619 2.155481 1.088327 12 H 2.159718 3.429307 3.907289 3.409054 2.161459 13 H 2.172933 3.260051 4.476648 4.851765 4.214037 14 H 3.187633 2.145358 2.878654 4.179008 4.785822 15 S 2.599764 2.597600 3.958004 4.956772 4.958129 16 O 3.554984 3.545224 4.827614 5.840388 5.846396 17 O 3.501826 3.485426 4.745561 5.742940 5.753149 18 H 2.148651 3.199744 4.408379 4.794233 4.181361 19 H 3.266763 2.173782 2.880677 4.211566 4.853777 6 7 8 9 10 6 C 0.000000 7 C 2.550761 0.000000 8 C 3.752318 2.687785 0.000000 9 H 3.907075 4.619502 2.813496 0.000000 10 H 3.414498 5.365037 4.701466 2.476167 0.000000 11 H 2.154677 4.699277 5.363994 4.307442 2.487657 12 H 1.087033 2.809719 4.616281 4.994000 4.307204 13 H 2.886391 1.109081 3.503368 5.372458 5.924378 14 H 4.395725 3.448708 1.116681 2.888541 4.953609 15 S 3.961763 1.774944 1.762708 4.471705 5.978366 16 O 4.843682 2.653520 2.593607 5.253655 6.834381 17 O 4.769693 2.634710 2.621035 5.176621 6.729709 18 H 2.877335 1.118457 3.460894 5.296411 5.862592 19 H 4.482602 3.521409 1.113906 2.841324 4.972030 11 12 13 14 15 11 H 0.000000 12 H 2.475475 0.000000 13 H 4.976711 2.853892 0.000000 14 H 5.854014 5.282245 4.035765 0.000000 15 S 5.980403 4.478046 2.458544 2.427162 0.000000 16 O 6.844109 5.281872 2.781421 2.656871 1.444722 17 O 6.744717 5.214346 3.454710 3.461297 1.490544 18 H 4.952862 2.879280 1.743201 4.370185 2.415235 19 H 5.926620 5.380714 4.454359 1.742502 2.432543 16 17 18 19 16 O 0.000000 17 O 2.577952 0.000000 18 H 3.438584 2.655707 0.000000 19 H 3.357646 2.694363 4.072219 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 0.694531 -0.713950 -0.027570 2 6 0 0.687913 0.707547 -0.007269 3 6 0 1.884307 1.413705 0.014431 4 6 0 3.096298 0.705657 0.020034 5 6 0 3.103694 -0.685699 -0.000424 6 6 0 1.899576 -1.406327 -0.022905 7 6 0 -0.650696 -1.356404 -0.024593 8 6 0 -0.666555 1.331216 -0.049768 9 1 0 1.891360 2.500430 0.026162 10 1 0 4.033529 1.258504 0.038001 11 1 0 4.046761 -1.228890 0.004363 12 1 0 1.918793 -2.493145 -0.032840 13 1 0 -0.780838 -2.075530 -0.858847 14 1 0 -0.766025 1.958729 -0.968087 15 16 0 -1.808316 -0.011038 -0.006440 16 8 0 -2.566541 0.023406 -1.235720 17 8 0 -2.448692 0.003109 1.339457 18 1 0 -0.766188 -2.000214 0.882664 19 1 0 -0.816870 2.070133 0.770107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4857055 0.6804198 0.6063000 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 341.0313617514 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 0.026835 -0.000118 0.000528 Ang= 3.08 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) = -0.985448930201E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9971 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 0.001115513 -0.001321354 -0.000315711 2 6 -0.001380621 -0.002574274 0.001248285 3 6 0.000063664 0.001164875 -0.000212405 4 6 0.002257999 0.000559622 0.000035457 5 6 -0.002166596 0.000785150 -0.000074573 6 6 -0.000321486 0.000866356 -0.000050288 7 6 -0.004985366 -0.000356250 -0.003446506 8 6 0.009255576 0.006678183 0.002201117 9 1 0.000778293 -0.000541717 -0.000156129 10 1 0.000096522 0.000911795 -0.000083450 11 1 -0.000029961 0.000902891 0.000092064 12 1 -0.000711414 -0.000483653 0.000198190 13 1 0.002780280 -0.000493999 0.000620224 14 1 -0.001241488 -0.001458051 -0.001228561 15 16 0.001454911 -0.007101687 -0.032246938 16 8 -0.004002765 -0.005137004 -0.003983140 17 8 -0.001001579 0.007901490 0.035702014 18 1 0.000839783 -0.000396530 0.001579496 19 1 -0.002801265 0.000094157 0.000120852 ------------------------------------------------------------------- Cartesian Forces: Max 0.035702014 RMS 0.006901616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035638089 RMS 0.003727057 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.71D-03 DEPred=-4.37D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 2.0876D+00 7.0999D-01 Trust test= 1.31D+00 RLast= 2.37D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01620 0.01689 0.02019 0.02085 0.02128 Eigenvalues --- 0.02135 0.02188 0.02222 0.02240 0.04428 Eigenvalues --- 0.05391 0.06696 0.07965 0.07991 0.08202 Eigenvalues --- 0.09320 0.09926 0.09979 0.11279 0.12598 Eigenvalues --- 0.13371 0.14049 0.16000 0.16000 0.16001 Eigenvalues --- 0.16076 0.22000 0.22441 0.22918 0.24090 Eigenvalues --- 0.24649 0.33654 0.33659 0.33804 0.33858 Eigenvalues --- 0.35263 0.36203 0.36647 0.37231 0.37234 Eigenvalues --- 0.37264 0.37934 0.41945 0.44169 0.46155 Eigenvalues --- 0.47665 0.51441 0.54685 0.72695 1.12354 Eigenvalues --- 2.42319 RFO step: Lambda=-2.57672717D-03 EMin= 1.61985044D-02 Quartic linear search produced a step of 0.44089. Iteration 1 RMS(Cart)= 0.01515860 RMS(Int)= 0.00031540 Iteration 2 RMS(Cart)= 0.00030108 RMS(Int)= 0.00011458 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68654 0.00003 -0.00237 0.00223 -0.00011 2.68643 R2 2.62634 0.00209 0.00070 0.00745 0.00815 2.63449 R3 2.81714 0.00080 -0.00342 0.00442 0.00103 2.81817 R4 2.62562 0.00218 0.00069 0.00772 0.00841 2.63403 R5 2.81902 -0.00001 -0.00584 0.00406 -0.00177 2.81725 R6 2.65255 0.00144 -0.00693 0.00789 0.00097 2.65352 R7 2.05378 0.00079 -0.00168 0.00391 0.00223 2.05600 R8 2.62960 0.00256 -0.00079 0.00922 0.00843 2.63804 R9 2.05656 0.00083 -0.00049 0.00345 0.00296 2.05952 R10 2.65216 0.00157 -0.00681 0.00817 0.00137 2.65353 R11 2.05664 0.00081 -0.00056 0.00338 0.00282 2.05946 R12 2.05420 0.00070 -0.00172 0.00359 0.00186 2.05606 R13 2.09586 -0.00120 -0.00720 -0.00099 -0.00819 2.08767 R14 3.35416 0.00021 0.01325 -0.00353 0.00971 3.36387 R15 2.11358 -0.00172 -0.00551 -0.00349 -0.00900 2.10458 R16 2.11022 -0.00156 -0.00602 -0.00275 -0.00878 2.10144 R17 3.33104 0.00653 0.02065 0.00247 0.02308 3.35411 R18 2.10498 -0.00188 -0.00779 -0.00334 -0.01112 2.09386 R19 2.73013 -0.00082 0.00565 -0.00232 0.00333 2.73346 R20 2.81672 -0.03564 -0.03447 -0.02945 -0.06392 2.75280 A1 2.09684 0.00000 -0.00036 0.00011 -0.00029 2.09655 A2 2.01161 0.00036 0.00887 -0.00268 0.00623 2.01784 A3 2.17452 -0.00036 -0.00852 0.00271 -0.00583 2.16869 A4 2.09948 -0.00016 -0.00199 -0.00123 -0.00325 2.09623 A5 2.00628 0.00031 0.00715 0.00027 0.00742 2.01370 A6 2.17704 -0.00015 -0.00520 0.00120 -0.00400 2.17305 A7 2.07966 0.00062 0.00137 0.00309 0.00444 2.08410 A8 2.11059 -0.00086 -0.00219 -0.00546 -0.00764 2.10294 A9 2.09294 0.00024 0.00082 0.00238 0.00320 2.09614 A10 2.10470 -0.00049 0.00034 -0.00214 -0.00180 2.10290 A11 2.07992 0.00065 0.00061 0.00410 0.00471 2.08464 A12 2.09856 -0.00016 -0.00095 -0.00196 -0.00291 2.09565 A13 2.10491 -0.00051 -0.00002 -0.00230 -0.00232 2.10259 A14 2.09854 -0.00016 -0.00082 -0.00200 -0.00281 2.09573 A15 2.07973 0.00067 0.00084 0.00430 0.00514 2.08487 A16 2.08078 0.00054 0.00069 0.00249 0.00317 2.08394 A17 2.10992 -0.00079 -0.00143 -0.00514 -0.00656 2.10336 A18 2.09248 0.00025 0.00073 0.00266 0.00340 2.09588 A19 1.96472 -0.00021 0.01233 -0.00403 0.00791 1.97263 A20 1.83578 0.00101 -0.01027 0.00282 -0.00748 1.82830 A21 1.92076 0.00022 0.00735 0.00573 0.01304 1.93380 A22 2.00715 -0.00161 -0.00443 -0.01883 -0.02307 1.98407 A23 1.79755 0.00086 -0.00288 0.00822 0.00513 1.80268 A24 1.93978 -0.00027 -0.00084 0.00699 0.00613 1.94591 A25 1.91691 0.00079 0.01157 0.00630 0.01767 1.93457 A26 1.84322 -0.00030 -0.01060 -0.00002 -0.01060 1.83262 A27 1.95939 0.00046 0.01416 -0.00194 0.01197 1.97136 A28 1.97189 -0.00073 -0.00597 -0.00419 -0.01009 1.96179 A29 1.79312 0.00072 -0.00311 0.00897 0.00531 1.79844 A30 1.98191 -0.00088 -0.00425 -0.00877 -0.01285 1.96906 A31 1.72589 -0.00139 0.00444 0.00001 0.00434 1.73023 A32 1.93014 -0.00036 -0.03659 0.00487 -0.03161 1.89853 A33 1.87196 0.00103 0.01808 0.00377 0.02196 1.89391 A34 1.87641 0.00374 0.01199 0.01538 0.02757 1.90398 A35 1.86842 0.00397 -0.02183 0.03172 0.00963 1.87805 A36 2.14433 -0.00591 0.02022 -0.04532 -0.02505 2.11928 D1 0.00243 -0.00036 -0.00633 -0.00785 -0.01423 -0.01180 D2 3.11569 -0.00039 -0.00775 0.00086 -0.00697 3.10872 D3 3.12290 -0.00017 -0.00695 -0.00081 -0.00778 3.11512 D4 -0.04702 -0.00021 -0.00837 0.00790 -0.00053 -0.04755 D5 -0.00198 0.00027 0.00392 0.00553 0.00954 0.00755 D6 3.13579 0.00024 0.00295 0.00762 0.01060 -3.13679 D7 -3.12037 0.00006 0.00438 -0.00213 0.00234 -3.11803 D8 0.01740 0.00003 0.00342 -0.00005 0.00341 0.02081 D9 2.20486 -0.00137 -0.00095 -0.02901 -0.03022 2.17464 D10 0.00668 0.00007 0.00388 -0.00479 -0.00103 0.00564 D11 -2.08411 -0.00030 0.00685 -0.01769 -0.01078 -2.09489 D12 -0.95892 -0.00117 -0.00149 -0.02165 -0.02339 -0.98231 D13 3.12608 0.00027 0.00335 0.00257 0.00579 3.13188 D14 1.03530 -0.00010 0.00632 -0.01033 -0.00395 1.03134 D15 -0.00327 0.00021 0.00412 0.00575 0.00992 0.00665 D16 3.13740 0.00015 0.00267 0.00730 0.00998 -3.13580 D17 -3.11361 0.00023 0.00549 -0.00384 0.00177 -3.11184 D18 0.02707 0.00017 0.00404 -0.00228 0.00183 0.02890 D19 -2.06885 0.00078 0.01488 -0.00523 0.00990 -2.05895 D20 0.06252 0.00016 0.00795 -0.00677 0.00112 0.06364 D21 2.23101 -0.00085 0.00434 -0.01889 -0.01482 2.21618 D22 1.04298 0.00075 0.01345 0.00387 0.01755 1.06052 D23 -3.10884 0.00013 0.00652 0.00234 0.00876 -3.10008 D24 -0.94035 -0.00088 0.00292 -0.00978 -0.00718 -0.94753 D25 0.00378 0.00002 0.00035 -0.00154 -0.00119 0.00259 D26 -3.14057 -0.00003 -0.00134 0.00069 -0.00067 -3.14125 D27 -3.13690 0.00008 0.00177 -0.00307 -0.00125 -3.13815 D28 0.00193 0.00003 0.00008 -0.00084 -0.00073 0.00120 D29 -0.00341 -0.00010 -0.00270 -0.00069 -0.00343 -0.00684 D30 -3.14126 -0.00012 -0.00149 -0.00317 -0.00467 3.13725 D31 3.14097 -0.00005 -0.00099 -0.00296 -0.00396 3.13700 D32 0.00312 -0.00008 0.00022 -0.00544 -0.00520 -0.00208 D33 0.00249 -0.00005 0.00052 -0.00133 -0.00081 0.00168 D34 -3.13532 -0.00002 0.00148 -0.00338 -0.00185 -3.13717 D35 3.14038 -0.00003 -0.00068 0.00111 0.00041 3.14079 D36 0.00257 0.00000 0.00028 -0.00094 -0.00063 0.00193 D37 0.02719 0.00000 0.00083 0.00058 0.00150 0.02869 D38 1.99216 0.00340 0.00443 0.01935 0.02381 2.01596 D39 -1.91120 -0.00406 0.01764 -0.03496 -0.01735 -1.92855 D40 -2.14447 0.00055 -0.00430 0.01583 0.01147 -2.13300 D41 -0.17951 0.00395 -0.00070 0.03461 0.03378 -0.14573 D42 2.20033 -0.00351 0.01251 -0.01970 -0.00738 2.19295 D43 2.10531 0.00071 0.00304 0.01277 0.01584 2.12115 D44 -2.21291 0.00411 0.00664 0.03154 0.03815 -2.17476 D45 0.16692 -0.00335 0.01985 -0.02277 -0.00301 0.16392 D46 -0.05067 -0.00008 -0.00481 0.00336 -0.00144 -0.05211 D47 -2.05772 -0.00030 0.02946 -0.00690 0.02258 -2.03514 D48 1.89054 0.00163 0.01055 0.01656 0.02707 1.91761 D49 2.04496 0.00029 -0.00106 0.00869 0.00762 2.05259 D50 0.03791 0.00007 0.03322 -0.00158 0.03165 0.06956 D51 -2.29701 0.00199 0.01431 0.02188 0.03614 -2.26088 D52 -2.20496 0.00010 -0.01243 0.01128 -0.00117 -2.20613 D53 2.07117 -0.00012 0.02184 0.00101 0.02286 2.09402 D54 -0.26375 0.00181 0.00293 0.02447 0.02734 -0.23641 Item Value Threshold Converged? Maximum Force 0.035638 0.000450 NO RMS Force 0.003727 0.000300 NO Maximum Displacement 0.103402 0.001800 NO RMS Displacement 0.015166 0.001200 NO Predicted change in Energy=-1.934799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.574291 -0.187796 0.036178 2 6 0 -4.154471 -0.216843 -0.028689 3 6 0 -3.432056 0.974419 -0.072095 4 6 0 -4.118897 2.198808 -0.043013 5 6 0 -5.512584 2.227469 0.031815 6 6 0 -6.248281 1.032075 0.070815 7 6 0 -6.246728 -1.518887 0.042858 8 6 0 -3.542016 -1.576002 -0.016640 9 1 0 -2.345567 0.959450 -0.127233 10 1 0 -3.554566 3.130547 -0.077257 11 1 0 -6.038621 3.181567 0.058080 12 1 0 -7.334548 1.061706 0.124971 13 1 0 -6.918303 -1.659357 0.908724 14 1 0 -2.893233 -1.709731 0.876568 15 16 0 -4.916226 -2.699276 -0.028821 16 8 0 -4.909513 -3.468288 1.196290 17 8 0 -4.943310 -3.348163 -1.332754 18 1 0 -6.930283 -1.621011 -0.830434 19 1 0 -2.843374 -1.742574 -0.860359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421599 0.000000 3 C 2.439598 1.393870 0.000000 4 C 2.796484 2.415956 1.404181 0.000000 5 C 2.416058 2.796927 2.430952 1.395989 0.000000 6 C 1.394112 2.440029 2.820438 2.430741 1.404187 7 C 1.491314 2.465355 3.761936 4.284424 3.817627 8 C 2.461716 1.490824 2.553392 3.818727 4.283909 9 H 3.430384 2.159979 1.087990 2.165133 3.415138 10 H 3.886330 3.401068 2.159612 1.089853 2.158999 11 H 3.401278 3.886740 3.417987 2.159023 1.089820 12 H 2.160473 3.430917 3.908439 3.414913 2.165002 13 H 2.175590 3.255512 4.478024 4.860855 4.225214 14 H 3.195406 2.153817 2.897405 4.198161 4.803765 15 S 2.597077 2.596679 3.962407 4.962576 4.963078 16 O 3.542516 3.555638 4.850704 5.854650 5.844771 17 O 3.501433 3.482529 4.749511 5.754300 5.768344 18 H 2.154956 3.212416 4.421416 4.807800 4.190960 19 H 3.267878 2.176811 2.889629 4.222500 4.866406 6 7 8 9 10 6 C 0.000000 7 C 2.551115 0.000000 8 C 3.759465 2.705968 0.000000 9 H 3.908411 4.624947 2.805751 0.000000 10 H 3.417837 5.373955 4.706956 2.485526 0.000000 11 H 2.159731 4.705083 5.373368 4.314023 2.488262 12 H 1.088020 2.801706 4.621780 4.996398 4.313845 13 H 2.897382 1.104748 3.501793 5.370406 5.935491 14 H 4.407163 3.460841 1.112036 2.903805 4.977493 15 S 3.963241 1.780082 1.774921 4.472611 5.986927 16 O 4.828277 2.630345 2.630969 5.284922 6.855832 17 O 4.781154 2.633905 2.614638 5.172724 6.743779 18 H 2.883790 1.113695 3.484915 5.307814 5.877078 19 H 4.489895 3.528265 1.108021 2.843628 4.986617 11 12 13 14 15 11 H 0.000000 12 H 2.485500 0.000000 13 H 4.993193 2.862117 0.000000 14 H 5.872665 5.288766 4.025514 0.000000 15 S 5.987624 4.474028 2.443099 2.427227 0.000000 16 O 6.840394 5.248749 2.718485 2.694463 1.446486 17 O 6.765464 5.223976 3.431747 3.430507 1.456719 18 H 4.964804 2.876318 1.739622 4.384005 2.421087 19 H 5.941406 5.385677 4.443155 1.737953 2.429702 16 17 18 19 16 O 0.000000 17 O 2.532121 0.000000 18 H 3.406399 2.680194 0.000000 19 H 3.387747 2.685294 4.088826 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 0.690916 -0.710892 -0.014182 2 6 0 0.689477 0.710704 -0.016217 3 6 0 1.894474 1.411100 0.001106 4 6 0 3.105240 0.700014 0.012383 5 6 0 3.106864 -0.695944 0.003240 6 6 0 1.897449 -1.409318 -0.009087 7 6 0 -0.653105 -1.356932 0.001910 8 6 0 -0.657261 1.348181 -0.065978 9 1 0 1.900600 2.499066 0.005090 10 1 0 4.047706 1.247138 0.026259 11 1 0 4.050548 -1.241056 0.007997 12 1 0 1.905982 -2.497300 -0.012003 13 1 0 -0.801851 -2.065652 -0.832391 14 1 0 -0.773100 1.956691 -0.989516 15 16 0 -1.807442 -0.001869 0.003263 16 8 0 -2.569191 -0.037884 -1.225868 17 8 0 -2.464142 0.045034 1.302714 18 1 0 -0.773642 -1.996527 0.905628 19 1 0 -0.814834 2.088853 0.742902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007397 0.6797872 0.6038621 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 341.0312194939 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008845 0.000299 0.000790 Ang= 1.02 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) = -0.100934445392 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9971 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 -0.000050236 0.001398899 0.000245931 2 6 -0.000761542 0.001136372 0.000707112 3 6 -0.001653022 0.000164755 0.000077811 4 6 -0.000130645 -0.001116148 0.000041126 5 6 0.000111979 -0.001170101 -0.000050897 6 6 0.001863900 0.000175856 -0.000330445 7 6 0.000764941 0.000326188 -0.004781611 8 6 0.001690626 0.001732540 0.003135406 9 1 0.000076900 -0.000123153 0.000029161 10 1 -0.000257082 -0.000231761 -0.000010758 11 1 0.000246433 -0.000239492 0.000021260 12 1 -0.000047332 -0.000157269 0.000018738 13 1 0.000851721 0.000236300 0.002163592 14 1 -0.000294797 -0.000223589 0.000099519 15 16 -0.000518315 0.000436847 -0.007584970 16 8 -0.000003620 -0.002755673 -0.003169032 17 8 -0.001140126 -0.000558970 0.010391714 18 1 0.000190507 0.000129704 0.000524581 19 1 -0.000940290 0.000838696 -0.001528239 ------------------------------------------------------------------- Cartesian Forces: Max 0.010391714 RMS 0.002086053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009031610 RMS 0.001292770 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -2.39D-03 DEPred=-1.93D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.0876D+00 4.4920D-01 Trust test= 1.24D+00 RLast= 1.50D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01616 0.01700 0.01999 0.02085 0.02129 Eigenvalues --- 0.02134 0.02187 0.02224 0.02240 0.04418 Eigenvalues --- 0.05124 0.06684 0.07812 0.08019 0.08639 Eigenvalues --- 0.09442 0.09880 0.10003 0.10561 0.12248 Eigenvalues --- 0.13316 0.14852 0.16000 0.16000 0.16001 Eigenvalues --- 0.16103 0.22000 0.22632 0.23743 0.24103 Eigenvalues --- 0.24682 0.33654 0.33694 0.33803 0.33848 Eigenvalues --- 0.34515 0.35324 0.37002 0.37231 0.37242 Eigenvalues --- 0.37611 0.37820 0.41941 0.43666 0.46136 Eigenvalues --- 0.47664 0.52644 0.52845 0.65400 1.12449 Eigenvalues --- 2.42424 RFO step: Lambda=-5.74083148D-04 EMin= 1.61635225D-02 Quartic linear search produced a step of 0.32090. Iteration 1 RMS(Cart)= 0.00973583 RMS(Int)= 0.00010954 Iteration 2 RMS(Cart)= 0.00010553 RMS(Int)= 0.00002932 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68643 -0.00222 -0.00004 -0.00556 -0.00560 2.68083 R2 2.63449 -0.00163 0.00261 -0.00511 -0.00249 2.63200 R3 2.81817 -0.00055 0.00033 -0.00233 -0.00199 2.81619 R4 2.63403 -0.00155 0.00270 -0.00494 -0.00224 2.63179 R5 2.81725 -0.00045 -0.00057 -0.00111 -0.00170 2.81555 R6 2.65352 -0.00164 0.00031 -0.00574 -0.00543 2.64809 R7 2.05600 0.00008 0.00071 -0.00033 0.00038 2.05638 R8 2.63804 -0.00123 0.00271 -0.00473 -0.00202 2.63601 R9 2.05952 -0.00033 0.00095 -0.00184 -0.00089 2.05863 R10 2.65353 -0.00161 0.00044 -0.00578 -0.00534 2.64818 R11 2.05946 -0.00033 0.00091 -0.00181 -0.00091 2.05855 R12 2.05606 0.00004 0.00060 -0.00038 0.00022 2.05628 R13 2.08767 0.00115 -0.00263 0.00421 0.00158 2.08926 R14 3.36387 0.00004 0.00312 -0.00229 0.00084 3.36471 R15 2.10458 -0.00054 -0.00289 -0.00095 -0.00384 2.10074 R16 2.10144 -0.00007 -0.00282 0.00041 -0.00241 2.09903 R17 3.35411 0.00225 0.00741 -0.00128 0.00612 3.36024 R18 2.09386 0.00044 -0.00357 0.00229 -0.00127 2.09258 R19 2.73346 -0.00122 0.00107 -0.00134 -0.00027 2.73320 R20 2.75280 -0.00903 -0.02051 -0.00211 -0.02262 2.73018 A1 2.09655 0.00004 -0.00009 0.00019 0.00009 2.09664 A2 2.01784 -0.00039 0.00200 -0.00301 -0.00100 2.01684 A3 2.16869 0.00034 -0.00187 0.00284 0.00096 2.16965 A4 2.09623 0.00017 -0.00104 0.00070 -0.00034 2.09589 A5 2.01370 -0.00006 0.00238 -0.00081 0.00155 2.01525 A6 2.17305 -0.00011 -0.00128 0.00019 -0.00110 2.17195 A7 2.08410 -0.00003 0.00143 -0.00097 0.00045 2.08455 A8 2.10294 -0.00011 -0.00245 0.00057 -0.00188 2.10106 A9 2.09614 0.00014 0.00103 0.00040 0.00143 2.09757 A10 2.10290 -0.00013 -0.00058 0.00032 -0.00026 2.10264 A11 2.08464 0.00017 0.00151 -0.00011 0.00141 2.08605 A12 2.09565 -0.00004 -0.00094 -0.00021 -0.00114 2.09450 A13 2.10259 -0.00007 -0.00074 0.00055 -0.00020 2.10239 A14 2.09573 -0.00007 -0.00090 -0.00029 -0.00119 2.09454 A15 2.08487 0.00014 0.00165 -0.00026 0.00139 2.08626 A16 2.08394 0.00002 0.00102 -0.00076 0.00026 2.08420 A17 2.10336 -0.00017 -0.00211 0.00016 -0.00194 2.10142 A18 2.09588 0.00015 0.00109 0.00060 0.00169 2.09757 A19 1.97263 -0.00141 0.00254 -0.00935 -0.00696 1.96566 A20 1.82830 0.00187 -0.00240 0.00632 0.00388 1.83218 A21 1.93380 -0.00012 0.00418 0.00065 0.00480 1.93860 A22 1.98407 -0.00091 -0.00740 -0.00625 -0.01366 1.97042 A23 1.80268 0.00083 0.00165 0.00552 0.00719 1.80987 A24 1.94591 -0.00038 0.00197 0.00291 0.00484 1.95074 A25 1.93457 -0.00009 0.00567 -0.00158 0.00408 1.93865 A26 1.83262 0.00111 -0.00340 0.00465 0.00124 1.83386 A27 1.97136 -0.00105 0.00384 -0.00853 -0.00476 1.96660 A28 1.96179 -0.00049 -0.00324 -0.00067 -0.00390 1.95790 A29 1.79844 0.00079 0.00171 0.00633 0.00796 1.80640 A30 1.96906 -0.00035 -0.00412 -0.00069 -0.00481 1.96425 A31 1.73023 -0.00253 0.00139 -0.00671 -0.00531 1.72493 A32 1.89853 0.00193 -0.01014 0.01435 0.00419 1.90273 A33 1.89391 0.00074 0.00705 0.00271 0.00967 1.90358 A34 1.90398 0.00096 0.00885 -0.00045 0.00845 1.91242 A35 1.87805 0.00311 0.00309 0.01831 0.02127 1.89932 A36 2.11928 -0.00398 -0.00804 -0.02488 -0.03297 2.08631 D1 -0.01180 -0.00014 -0.00457 0.00350 -0.00107 -0.01287 D2 3.10872 -0.00007 -0.00224 0.00736 0.00511 3.11383 D3 3.11512 0.00005 -0.00250 0.00553 0.00304 3.11815 D4 -0.04755 0.00012 -0.00017 0.00938 0.00922 -0.03833 D5 0.00755 0.00012 0.00306 -0.00249 0.00059 0.00814 D6 -3.13679 0.00011 0.00340 -0.00139 0.00202 -3.13477 D7 -3.11803 -0.00009 0.00075 -0.00465 -0.00388 -3.12191 D8 0.02081 -0.00010 0.00109 -0.00354 -0.00244 0.01837 D9 2.17464 -0.00078 -0.00970 -0.01511 -0.02484 2.14980 D10 0.00564 -0.00010 -0.00033 -0.00602 -0.00638 -0.00074 D11 -2.09489 -0.00069 -0.00346 -0.01359 -0.01707 -2.11197 D12 -0.98231 -0.00058 -0.00751 -0.01302 -0.02055 -1.00286 D13 3.13188 0.00010 0.00186 -0.00393 -0.00209 3.12979 D14 1.03134 -0.00049 -0.00127 -0.01150 -0.01278 1.01856 D15 0.00665 0.00008 0.00318 -0.00210 0.00110 0.00774 D16 -3.13580 0.00004 0.00320 -0.00159 0.00161 -3.13419 D17 -3.11184 0.00000 0.00057 -0.00631 -0.00571 -3.11755 D18 0.02890 -0.00004 0.00059 -0.00580 -0.00519 0.02371 D19 -2.05895 -0.00008 0.00318 -0.00856 -0.00535 -2.06429 D20 0.06364 -0.00005 0.00036 -0.00739 -0.00703 0.05661 D21 2.21618 -0.00036 -0.00476 -0.01018 -0.01497 2.20121 D22 1.06052 0.00000 0.00563 -0.00451 0.00115 1.06167 D23 -3.10008 0.00003 0.00281 -0.00334 -0.00053 -3.10061 D24 -0.94753 -0.00028 -0.00230 -0.00613 -0.00847 -0.95601 D25 0.00259 0.00001 -0.00038 -0.00028 -0.00065 0.00193 D26 -3.14125 -0.00001 -0.00022 0.00046 0.00024 -3.14101 D27 -3.13815 0.00004 -0.00040 -0.00078 -0.00117 -3.13932 D28 0.00120 0.00002 -0.00023 -0.00005 -0.00028 0.00092 D29 -0.00684 -0.00003 -0.00110 0.00128 0.00018 -0.00667 D30 3.13725 -0.00005 -0.00150 0.00062 -0.00088 3.13638 D31 3.13700 -0.00001 -0.00127 0.00055 -0.00072 3.13628 D32 -0.00208 -0.00003 -0.00167 -0.00011 -0.00178 -0.00386 D33 0.00168 -0.00003 -0.00026 0.00012 -0.00014 0.00154 D34 -3.13717 -0.00002 -0.00059 -0.00098 -0.00157 -3.13874 D35 3.14079 -0.00001 0.00013 0.00078 0.00090 -3.14150 D36 0.00193 0.00000 -0.00020 -0.00032 -0.00052 0.00141 D37 0.02869 0.00001 0.00048 0.00118 0.00168 0.03037 D38 2.01596 0.00057 0.00764 0.00240 0.01003 2.02599 D39 -1.92855 -0.00256 -0.00557 -0.01693 -0.02250 -1.95104 D40 -2.13300 0.00101 0.00368 0.01224 0.01589 -2.11712 D41 -0.14573 0.00157 0.01084 0.01346 0.02423 -0.12149 D42 2.19295 -0.00157 -0.00237 -0.00586 -0.00829 2.18466 D43 2.12115 0.00080 0.00508 0.00732 0.01244 2.13359 D44 -2.17476 0.00136 0.01224 0.00854 0.02078 -2.15397 D45 0.16392 -0.00178 -0.00096 -0.01078 -0.01174 0.15217 D46 -0.05211 0.00006 -0.00046 0.00339 0.00290 -0.04920 D47 -2.03514 -0.00126 0.00725 -0.00936 -0.00211 -2.03725 D48 1.91761 0.00078 0.00869 0.00924 0.01794 1.93555 D49 2.05259 0.00038 0.00245 0.00406 0.00648 2.05907 D50 0.06956 -0.00094 0.01016 -0.00869 0.00147 0.07102 D51 -2.26088 0.00110 0.01160 0.00991 0.02151 -2.23936 D52 -2.20613 0.00082 -0.00038 0.01121 0.01081 -2.19532 D53 2.09402 -0.00050 0.00733 -0.00154 0.00579 2.09982 D54 -0.23641 0.00154 0.00877 0.01706 0.02584 -0.21057 Item Value Threshold Converged? Maximum Force 0.009032 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.046459 0.001800 NO RMS Displacement 0.009727 0.001200 NO Predicted change in Energy=-4.577098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.572601 -0.184412 0.031427 2 6 0 -4.155420 -0.213268 -0.025956 3 6 0 -3.433926 0.977297 -0.065596 4 6 0 -4.119424 2.199198 -0.038832 5 6 0 -5.512393 2.227492 0.029252 6 6 0 -6.246294 1.034177 0.063800 7 6 0 -6.242970 -1.515365 0.038661 8 6 0 -3.541519 -1.570824 -0.019128 9 1 0 -2.347057 0.960748 -0.116610 10 1 0 -3.556476 3.131317 -0.070332 11 1 0 -6.037339 3.181669 0.054572 12 1 0 -7.332920 1.061492 0.114227 13 1 0 -6.898212 -1.656768 0.917857 14 1 0 -2.892669 -1.711317 0.871403 15 16 0 -4.915354 -2.699641 -0.033497 16 8 0 -4.913641 -3.480515 1.183938 17 8 0 -4.952264 -3.372747 -1.311334 18 1 0 -6.935239 -1.618944 -0.824956 19 1 0 -2.851149 -1.731475 -0.869890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418636 0.000000 3 C 2.435758 1.392684 0.000000 4 C 2.792536 2.412768 1.401309 0.000000 5 C 2.412657 2.793158 2.427347 1.394918 0.000000 6 C 1.392792 2.436376 2.815918 2.427217 1.401359 7 C 1.490262 2.461198 3.756989 4.279419 3.813504 8 C 2.459673 1.489926 2.550814 3.814108 4.279473 9 H 3.425995 2.157941 1.088191 2.163584 3.412517 10 H 3.881904 3.398081 2.157509 1.089380 2.156948 11 H 3.398090 3.882486 3.413423 2.156936 1.089340 12 H 2.158206 3.426539 3.904046 3.412382 2.163584 13 H 2.170445 3.239967 4.461699 4.848235 4.218719 14 H 3.196723 2.154982 2.898202 4.198283 4.804830 15 S 2.600493 2.599924 3.964282 4.963079 4.963570 16 O 3.553421 3.565620 4.860347 5.863879 5.854327 17 O 3.514727 3.502780 4.772850 5.775764 5.785638 18 H 2.155934 3.215854 4.424510 4.808847 4.189180 19 H 3.257619 2.172165 2.885128 4.213000 4.854287 6 7 8 9 10 6 C 0.000000 7 C 2.549668 0.000000 8 C 3.756157 2.702639 0.000000 9 H 3.904100 4.618808 2.800909 0.000000 10 H 3.413372 5.368499 4.702443 2.485198 0.000000 11 H 2.157654 4.701559 5.368495 4.310450 2.484515 12 H 1.088137 2.798909 4.617531 4.992220 4.310424 13 H 2.897515 1.105586 3.486075 5.351124 5.921948 14 H 4.408715 3.457799 1.110761 2.900654 4.977812 15 S 3.965131 1.780528 1.778162 4.472304 5.987318 16 O 4.838710 2.634500 2.641402 5.291842 6.865232 17 O 4.794423 2.634062 2.628104 5.195541 6.766917 18 H 2.881593 1.111665 3.488411 5.311118 5.877965 19 H 4.477457 3.518043 1.107347 2.840705 4.978306 11 12 13 14 15 11 H 0.000000 12 H 2.485405 0.000000 13 H 4.989672 2.867704 0.000000 14 H 5.873455 5.289387 4.006184 0.000000 15 S 5.988022 4.473540 2.434006 2.426290 0.000000 16 O 6.850026 5.256141 2.708390 2.704083 1.446346 17 O 6.782585 5.230892 3.420613 3.430251 1.444750 18 H 4.962426 2.867918 1.743616 4.385036 2.423684 19 H 5.928358 5.371724 4.424968 1.741905 2.428547 16 17 18 19 16 O 0.000000 17 O 2.497897 0.000000 18 H 3.404109 2.691576 0.000000 19 H 3.395766 2.702468 4.085887 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 0.695544 -0.708995 -0.013076 2 6 0 0.695441 0.709639 -0.015714 3 6 0 1.900304 1.407902 0.001752 4 6 0 3.108014 0.697276 0.012430 5 6 0 3.108119 -0.697613 0.003351 6 6 0 1.900220 -1.407998 -0.008524 7 6 0 -0.648822 -1.351974 -0.001300 8 6 0 -0.649158 1.350073 -0.057878 9 1 0 1.905761 2.496068 0.006768 10 1 0 4.051285 1.242057 0.026650 11 1 0 4.051453 -1.242379 0.006836 12 1 0 1.905527 -2.496114 -0.012888 13 1 0 -0.798281 -2.040826 -0.853043 14 1 0 -0.770865 1.963379 -0.975937 15 16 0 -1.806009 0.001221 0.006557 16 8 0 -2.579242 -0.032756 -1.215275 17 8 0 -2.487515 0.032046 1.280096 18 1 0 -0.771859 -2.004846 0.890002 19 1 0 -0.800789 2.078929 0.761874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5233273 0.6780960 0.6018876 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 341.1304692376 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001930 0.000354 0.000229 Ang= -0.23 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) = -0.101463371752 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9971 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 -0.000839136 -0.000239235 0.000259254 2 6 0.000342460 -0.000176640 0.000417303 3 6 0.000916730 -0.000277066 -0.000021559 4 6 0.000567988 0.000898722 -0.000055491 5 6 -0.000528073 0.000854365 0.000040562 6 6 -0.000690807 -0.000133395 -0.000133946 7 6 0.000898197 -0.000250550 -0.003159326 8 6 0.000298448 -0.000359338 0.001973053 9 1 0.000220669 -0.000003127 0.000065901 10 1 0.000032606 0.000115094 0.000006748 11 1 -0.000039264 0.000124608 -0.000006355 12 1 -0.000229509 -0.000021404 -0.000036030 13 1 0.000069220 0.000284414 0.001700918 14 1 0.000115095 -0.000112102 0.000245398 15 16 -0.001131388 0.001356508 0.001043315 16 8 0.000616712 -0.000666980 -0.000538635 17 8 -0.000262858 -0.002106486 -0.000678798 18 1 -0.000131318 0.000027786 0.000209721 19 1 -0.000225770 0.000684828 -0.001332034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003159326 RMS 0.000789613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001588500 RMS 0.000474210 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.29D-04 DEPred=-4.58D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-02 DXNew= 2.0876D+00 2.8446D-01 Trust test= 1.16D+00 RLast= 9.48D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01611 0.01674 0.01942 0.02085 0.02127 Eigenvalues --- 0.02133 0.02187 0.02224 0.02240 0.04414 Eigenvalues --- 0.04769 0.06645 0.07610 0.08017 0.08459 Eigenvalues --- 0.09045 0.09534 0.09889 0.10159 0.12215 Eigenvalues --- 0.13274 0.15405 0.16000 0.16000 0.16002 Eigenvalues --- 0.16088 0.22000 0.22398 0.22730 0.24098 Eigenvalues --- 0.24667 0.33654 0.33699 0.33804 0.33839 Eigenvalues --- 0.35288 0.35553 0.36942 0.37230 0.37246 Eigenvalues --- 0.37519 0.37917 0.41932 0.44589 0.46081 Eigenvalues --- 0.47661 0.51290 0.55428 0.72105 1.12641 Eigenvalues --- 2.42313 RFO step: Lambda=-1.23752913D-04 EMin= 1.61134375D-02 Quartic linear search produced a step of 0.22121. Iteration 1 RMS(Cart)= 0.00748152 RMS(Int)= 0.00003298 Iteration 2 RMS(Cart)= 0.00003382 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68083 0.00052 -0.00124 0.00251 0.00127 2.68210 R2 2.63200 0.00087 -0.00055 0.00196 0.00141 2.63340 R3 2.81619 0.00024 -0.00044 0.00089 0.00046 2.81664 R4 2.63179 0.00092 -0.00050 0.00207 0.00157 2.63336 R5 2.81555 0.00036 -0.00038 0.00143 0.00104 2.81659 R6 2.64809 0.00116 -0.00120 0.00331 0.00211 2.65020 R7 2.05638 0.00022 0.00008 0.00062 0.00070 2.05709 R8 2.63601 0.00117 -0.00045 0.00287 0.00242 2.63844 R9 2.05863 0.00012 -0.00020 0.00052 0.00032 2.05895 R10 2.64818 0.00115 -0.00118 0.00326 0.00208 2.65026 R11 2.05855 0.00013 -0.00020 0.00056 0.00036 2.05892 R12 2.05628 0.00023 0.00005 0.00067 0.00072 2.05700 R13 2.08926 0.00128 0.00035 0.00344 0.00379 2.09304 R14 3.36471 0.00024 0.00019 -0.00057 -0.00037 3.36434 R15 2.10074 -0.00008 -0.00085 0.00004 -0.00081 2.09994 R16 2.09903 0.00028 -0.00053 0.00093 0.00040 2.09943 R17 3.36024 0.00093 0.00135 -0.00054 0.00082 3.36105 R18 2.09258 0.00078 -0.00028 0.00229 0.00201 2.09459 R19 2.73320 -0.00009 -0.00006 -0.00013 -0.00019 2.73301 R20 2.73018 0.00159 -0.00500 0.00421 -0.00080 2.72939 A1 2.09664 0.00005 0.00002 0.00005 0.00007 2.09671 A2 2.01684 -0.00044 -0.00022 -0.00190 -0.00213 2.01472 A3 2.16965 0.00039 0.00021 0.00187 0.00208 2.17173 A4 2.09589 0.00022 -0.00008 0.00068 0.00060 2.09649 A5 2.01525 -0.00030 0.00034 -0.00122 -0.00090 2.01434 A6 2.17195 0.00009 -0.00024 0.00060 0.00036 2.17231 A7 2.08455 -0.00011 0.00010 -0.00048 -0.00038 2.08417 A8 2.10106 0.00005 -0.00042 0.00041 0.00000 2.10106 A9 2.09757 0.00005 0.00032 0.00006 0.00038 2.09795 A10 2.10264 -0.00009 -0.00006 -0.00010 -0.00016 2.10248 A11 2.08605 0.00008 0.00031 0.00013 0.00044 2.08649 A12 2.09450 0.00001 -0.00025 -0.00003 -0.00028 2.09422 A13 2.10239 -0.00004 -0.00004 0.00008 0.00004 2.10242 A14 2.09454 -0.00001 -0.00026 -0.00008 -0.00034 2.09419 A15 2.08626 0.00005 0.00031 0.00000 0.00031 2.08657 A16 2.08420 -0.00003 0.00006 -0.00020 -0.00014 2.08406 A17 2.10142 -0.00001 -0.00043 0.00011 -0.00032 2.10110 A18 2.09757 0.00004 0.00037 0.00009 0.00046 2.09803 A19 1.96566 -0.00094 -0.00154 -0.00560 -0.00715 1.95851 A20 1.83218 0.00098 0.00086 0.00285 0.00369 1.83587 A21 1.93860 0.00001 0.00106 0.00096 0.00199 1.94060 A22 1.97042 -0.00031 -0.00302 -0.00255 -0.00558 1.96484 A23 1.80987 0.00040 0.00159 0.00262 0.00423 1.81410 A24 1.95074 -0.00020 0.00107 0.00160 0.00264 1.95339 A25 1.93865 -0.00009 0.00090 -0.00077 0.00013 1.93878 A26 1.83386 0.00069 0.00027 0.00243 0.00269 1.83655 A27 1.96660 -0.00080 -0.00105 -0.00511 -0.00616 1.96043 A28 1.95790 -0.00027 -0.00086 -0.00056 -0.00142 1.95647 A29 1.80640 0.00044 0.00176 0.00352 0.00528 1.81168 A30 1.96425 -0.00003 -0.00106 0.00023 -0.00083 1.96342 A31 1.72493 -0.00092 -0.00117 -0.00182 -0.00300 1.72193 A32 1.90273 0.00105 0.00093 0.00630 0.00723 1.90996 A33 1.90358 0.00023 0.00214 -0.00019 0.00193 1.90551 A34 1.91242 -0.00031 0.00187 -0.00333 -0.00146 1.91097 A35 1.89932 0.00106 0.00471 0.00652 0.01122 1.91055 A36 2.08631 -0.00107 -0.00729 -0.00658 -0.01386 2.07245 D1 -0.01287 -0.00002 -0.00024 0.00283 0.00259 -0.01028 D2 3.11383 0.00005 0.00113 0.00658 0.00771 3.12153 D3 3.11815 0.00009 0.00067 0.00461 0.00527 3.12342 D4 -0.03833 0.00016 0.00204 0.00836 0.01039 -0.02794 D5 0.00814 0.00002 0.00013 -0.00198 -0.00185 0.00629 D6 -3.13477 0.00001 0.00045 -0.00159 -0.00114 -3.13591 D7 -3.12191 -0.00009 -0.00086 -0.00390 -0.00476 -3.12667 D8 0.01837 -0.00010 -0.00054 -0.00351 -0.00405 0.01432 D9 2.14980 -0.00037 -0.00549 -0.00976 -0.01525 2.13456 D10 -0.00074 -0.00009 -0.00141 -0.00521 -0.00662 -0.00736 D11 -2.11197 -0.00045 -0.00378 -0.00938 -0.01317 -2.12514 D12 -1.00286 -0.00026 -0.00455 -0.00791 -0.01245 -1.01531 D13 3.12979 0.00002 -0.00046 -0.00335 -0.00383 3.12596 D14 1.01856 -0.00034 -0.00283 -0.00753 -0.01037 1.00819 D15 0.00774 0.00001 0.00024 -0.00155 -0.00130 0.00644 D16 -3.13419 -0.00001 0.00036 -0.00144 -0.00108 -3.13527 D17 -3.11755 -0.00007 -0.00126 -0.00564 -0.00690 -3.12445 D18 0.02371 -0.00009 -0.00115 -0.00553 -0.00668 0.01703 D19 -2.06429 -0.00018 -0.00118 -0.00727 -0.00846 -2.07275 D20 0.05661 -0.00012 -0.00156 -0.00687 -0.00843 0.04817 D21 2.20121 -0.00017 -0.00331 -0.00797 -0.01129 2.18992 D22 1.06167 -0.00010 0.00026 -0.00333 -0.00308 1.05859 D23 -3.10061 -0.00004 -0.00012 -0.00293 -0.00306 -3.10367 D24 -0.95601 -0.00009 -0.00187 -0.00404 -0.00591 -0.96192 D25 0.00193 0.00000 -0.00014 -0.00054 -0.00069 0.00125 D26 -3.14101 -0.00001 0.00005 0.00000 0.00005 -3.14096 D27 -3.13932 0.00002 -0.00026 -0.00065 -0.00091 -3.14023 D28 0.00092 0.00001 -0.00006 -0.00011 -0.00017 0.00075 D29 -0.00667 0.00001 0.00004 0.00140 0.00143 -0.00524 D30 3.13638 0.00000 -0.00019 0.00106 0.00086 3.13724 D31 3.13628 0.00001 -0.00016 0.00085 0.00069 3.13697 D32 -0.00386 0.00001 -0.00039 0.00051 0.00012 -0.00374 D33 0.00154 -0.00002 -0.00003 -0.00011 -0.00014 0.00140 D34 -3.13874 -0.00001 -0.00035 -0.00051 -0.00085 -3.13959 D35 -3.14150 -0.00001 0.00020 0.00022 0.00042 -3.14107 D36 0.00141 0.00000 -0.00012 -0.00017 -0.00028 0.00113 D37 0.03037 0.00000 0.00037 0.00085 0.00123 0.03160 D38 2.02599 -0.00042 0.00222 -0.00160 0.00062 2.02662 D39 -1.95104 -0.00084 -0.00498 -0.00548 -0.01046 -1.96151 D40 -2.11712 0.00068 0.00351 0.00737 0.01088 -2.10624 D41 -0.12149 0.00026 0.00536 0.00492 0.01027 -0.11123 D42 2.18466 -0.00016 -0.00183 0.00103 -0.00082 2.18384 D43 2.13359 0.00051 0.00275 0.00465 0.00741 2.14100 D44 -2.15397 0.00009 0.00460 0.00220 0.00680 -2.14717 D45 0.15217 -0.00033 -0.00260 -0.00169 -0.00428 0.14789 D46 -0.04920 0.00007 0.00064 0.00320 0.00384 -0.04536 D47 -2.03725 -0.00057 -0.00047 -0.00187 -0.00234 -2.03959 D48 1.93555 0.00025 0.00397 0.00427 0.00825 1.94380 D49 2.05907 0.00026 0.00143 0.00350 0.00492 2.06399 D50 0.07102 -0.00038 0.00032 -0.00158 -0.00126 0.06977 D51 -2.23936 0.00044 0.00476 0.00457 0.00933 -2.23004 D52 -2.19532 0.00061 0.00239 0.00774 0.01013 -2.18519 D53 2.09982 -0.00003 0.00128 0.00267 0.00395 2.10377 D54 -0.21057 0.00080 0.00572 0.00881 0.01454 -0.19603 Item Value Threshold Converged? Maximum Force 0.001588 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.028230 0.001800 NO RMS Displacement 0.007484 0.001200 NO Predicted change in Energy=-8.189607D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.573517 -0.183050 0.028643 2 6 0 -4.155444 -0.211999 -0.022930 3 6 0 -3.432529 0.978814 -0.058200 4 6 0 -4.118353 2.201873 -0.034390 5 6 0 -5.512974 2.230338 0.025612 6 6 0 -6.247775 1.036187 0.056590 7 6 0 -6.241067 -1.515673 0.038472 8 6 0 -3.542962 -1.570817 -0.022011 9 1 0 -2.345056 0.961557 -0.103730 10 1 0 -3.555306 3.134240 -0.062485 11 1 0 -6.037728 3.184916 0.047853 12 1 0 -7.335033 1.063160 0.101482 13 1 0 -6.886808 -1.654006 0.927651 14 1 0 -2.891069 -1.714759 0.866007 15 16 0 -4.915515 -2.701891 -0.034831 16 8 0 -4.904941 -3.487263 1.179545 17 8 0 -4.962224 -3.387686 -1.305102 18 1 0 -6.940007 -1.621094 -0.818978 19 1 0 -2.858560 -1.724734 -0.880192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419306 0.000000 3 C 2.437478 1.393515 0.000000 4 C 2.794519 2.414184 1.402425 0.000000 5 C 2.414149 2.794682 2.429318 1.396201 0.000000 6 C 1.393537 2.437651 2.818170 2.429309 1.402458 7 C 1.490504 2.460316 3.757618 4.281515 3.816134 8 C 2.460004 1.490477 2.552278 3.816336 4.281587 9 H 3.427917 2.158997 1.088563 2.165127 3.415002 10 H 3.884056 3.399860 2.158925 1.089550 2.158069 11 H 3.399861 3.884203 3.415435 2.158040 1.089533 12 H 2.159000 3.428015 3.906680 3.414990 2.165170 13 H 2.167178 3.231615 4.453727 4.843312 4.217727 14 H 3.200444 2.155723 2.898736 4.202017 4.810866 15 S 2.604143 2.603347 3.968297 4.968136 4.968651 16 O 3.562217 3.568619 4.862700 5.870147 5.864488 17 O 3.524521 3.518501 4.791769 5.793962 5.799683 18 H 2.157249 3.220719 4.431783 4.815847 4.193243 19 H 3.251732 2.169142 2.883450 4.209597 4.848606 6 7 8 9 10 6 C 0.000000 7 C 2.551933 0.000000 8 C 3.757481 2.699346 0.000000 9 H 3.906724 4.619068 2.802602 0.000000 10 H 3.415464 5.370772 4.705248 2.487360 0.000000 11 H 2.158989 4.704994 5.370822 4.313019 2.485389 12 H 1.088518 2.801983 4.618753 4.995228 4.313072 13 H 2.899008 1.107591 3.477080 5.341576 5.916635 14 H 4.414787 3.456434 1.110973 2.898480 4.981576 15 S 3.969447 1.780330 1.778593 4.475808 5.992609 16 O 4.850343 2.640917 2.640357 5.290728 6.870841 17 O 4.803905 2.635349 2.638492 5.216204 6.786681 18 H 2.882177 1.111239 3.489641 5.319327 5.885719 19 H 4.470685 3.511267 1.108409 2.843016 4.976317 11 12 13 14 15 11 H 0.000000 12 H 2.487514 0.000000 13 H 4.991007 2.875143 0.000000 14 H 5.880277 5.296239 3.996676 0.000000 15 S 5.993388 4.477528 2.431138 2.425762 0.000000 16 O 6.861625 5.270095 2.711471 2.701066 1.446246 17 O 6.796050 5.236290 3.419775 3.435416 1.444328 18 H 4.966209 2.865049 1.747749 4.386553 2.425197 19 H 5.922249 5.364219 4.415889 1.746530 2.429101 16 17 18 19 16 O 0.000000 17 O 2.487301 0.000000 18 H 3.408544 2.696070 0.000000 19 H 3.396571 2.715024 4.083221 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 0.698308 -0.709679 -0.014659 2 6 0 0.698233 0.709627 -0.014175 3 6 0 1.903426 1.408965 0.003718 4 6 0 3.112232 0.697986 0.013314 5 6 0 3.112360 -0.698181 0.003562 6 6 0 1.903557 -1.409173 -0.009639 7 6 0 -0.647687 -1.349897 -0.010133 8 6 0 -0.647651 1.349199 -0.046830 9 1 0 1.908272 2.497499 0.010101 10 1 0 4.055795 1.242593 0.027910 11 1 0 4.056055 -1.242709 0.007019 12 1 0 1.908425 -2.497665 -0.015322 13 1 0 -0.793542 -2.024278 -0.876559 14 1 0 -0.772400 1.971499 -0.958665 15 16 0 -1.806808 0.001295 0.007057 16 8 0 -2.583935 -0.015874 -1.212535 17 8 0 -2.501609 0.014304 1.273220 18 1 0 -0.773014 -2.015230 0.871046 19 1 0 -0.792982 2.067038 0.785129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5287355 0.6760357 0.6000158 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 340.9716725714 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003282 0.000244 0.000009 Ang= -0.38 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) = -0.101563355706 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9971 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 -0.000141898 0.000214047 0.000160420 2 6 0.000032439 0.000310360 0.000195287 3 6 -0.000121873 -0.000102826 0.000041307 4 6 -0.000245505 -0.000139009 -0.000025901 5 6 0.000232127 -0.000179162 0.000023659 6 6 0.000218801 -0.000046530 -0.000095416 7 6 0.000420868 -0.000072320 -0.001676217 8 6 0.000283290 -0.000119080 0.001038562 9 1 -0.000081699 0.000037372 0.000072355 10 1 -0.000050606 -0.000086048 0.000024104 11 1 0.000038494 -0.000082890 -0.000025244 12 1 0.000064570 0.000029863 -0.000058341 13 1 0.000061529 0.000245012 0.000824669 14 1 0.000120634 -0.000158490 -0.000066496 15 16 -0.000959201 0.000457573 0.001232008 16 8 0.000261701 0.000203068 0.000509740 17 8 0.000187843 -0.000946690 -0.001782302 18 1 -0.000081105 -0.000044889 0.000283770 19 1 -0.000240409 0.000480639 -0.000675964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782302 RMS 0.000485482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002010947 RMS 0.000256835 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.00D-04 DEPred=-8.19D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 2.0876D+00 1.6498D-01 Trust test= 1.22D+00 RLast= 5.50D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01411 0.01623 0.01844 0.02085 0.02125 Eigenvalues --- 0.02133 0.02187 0.02216 0.02240 0.04124 Eigenvalues --- 0.04436 0.06632 0.07672 0.08030 0.08437 Eigenvalues --- 0.09184 0.09514 0.09903 0.10984 0.12237 Eigenvalues --- 0.13268 0.14652 0.15999 0.16000 0.16000 Eigenvalues --- 0.16058 0.22000 0.22284 0.22771 0.24107 Eigenvalues --- 0.24656 0.33654 0.33711 0.33804 0.33902 Eigenvalues --- 0.35263 0.35519 0.36596 0.37053 0.37231 Eigenvalues --- 0.37254 0.37861 0.41936 0.44361 0.46238 Eigenvalues --- 0.47665 0.52748 0.59927 0.70336 1.12420 Eigenvalues --- 2.42532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.41944962D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31556 -0.31556 Iteration 1 RMS(Cart)= 0.00598959 RMS(Int)= 0.00001805 Iteration 2 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68210 -0.00019 0.00040 -0.00094 -0.00054 2.68156 R2 2.63340 -0.00031 0.00044 -0.00099 -0.00055 2.63285 R3 2.81664 -0.00008 0.00014 -0.00056 -0.00042 2.81623 R4 2.63336 -0.00032 0.00050 -0.00102 -0.00052 2.63284 R5 2.81659 -0.00007 0.00033 -0.00045 -0.00012 2.81647 R6 2.65020 -0.00026 0.00067 -0.00103 -0.00036 2.64984 R7 2.05709 -0.00009 0.00022 -0.00037 -0.00015 2.05693 R8 2.63844 -0.00039 0.00076 -0.00140 -0.00063 2.63781 R9 2.05895 -0.00010 0.00010 -0.00041 -0.00031 2.05864 R10 2.65026 -0.00028 0.00066 -0.00108 -0.00043 2.64983 R11 2.05892 -0.00009 0.00011 -0.00039 -0.00027 2.05864 R12 2.05700 -0.00007 0.00023 -0.00031 -0.00008 2.05692 R13 2.09304 0.00060 0.00120 0.00146 0.00266 2.09570 R14 3.36434 -0.00011 -0.00012 0.00004 -0.00007 3.36426 R15 2.09994 -0.00016 -0.00025 -0.00056 -0.00082 2.09912 R16 2.09943 0.00004 0.00013 -0.00002 0.00011 2.09954 R17 3.36105 0.00032 0.00026 0.00041 0.00067 3.36173 R18 2.09459 0.00031 0.00063 0.00069 0.00133 2.09592 R19 2.73301 0.00032 -0.00006 0.00026 0.00020 2.73321 R20 2.72939 0.00201 -0.00025 0.00191 0.00166 2.73104 A1 2.09671 -0.00004 0.00002 -0.00010 -0.00008 2.09663 A2 2.01472 -0.00001 -0.00067 0.00004 -0.00064 2.01407 A3 2.17173 0.00005 0.00066 0.00007 0.00073 2.17247 A4 2.09649 0.00004 0.00019 0.00015 0.00034 2.09683 A5 2.01434 -0.00002 -0.00028 0.00010 -0.00021 2.01414 A6 2.17231 -0.00002 0.00011 -0.00023 -0.00010 2.17221 A7 2.08417 -0.00005 -0.00012 -0.00021 -0.00033 2.08385 A8 2.10106 0.00006 0.00000 0.00039 0.00040 2.10146 A9 2.09795 -0.00001 0.00012 -0.00019 -0.00007 2.09788 A10 2.10248 0.00003 -0.00005 0.00012 0.00007 2.10254 A11 2.08649 -0.00001 0.00014 -0.00009 0.00005 2.08654 A12 2.09422 -0.00001 -0.00009 -0.00003 -0.00012 2.09410 A13 2.10242 0.00004 0.00001 0.00016 0.00017 2.10259 A14 2.09419 -0.00002 -0.00011 -0.00001 -0.00012 2.09407 A15 2.08657 -0.00003 0.00010 -0.00014 -0.00005 2.08652 A16 2.08406 -0.00002 -0.00004 -0.00009 -0.00014 2.08392 A17 2.10110 0.00004 -0.00010 0.00033 0.00023 2.10133 A18 2.09803 -0.00002 0.00015 -0.00024 -0.00009 2.09794 A19 1.95851 -0.00040 -0.00226 -0.00317 -0.00543 1.95309 A20 1.83587 0.00019 0.00116 0.00044 0.00159 1.83746 A21 1.94060 0.00012 0.00063 0.00134 0.00196 1.94255 A22 1.96484 -0.00002 -0.00176 -0.00113 -0.00289 1.96194 A23 1.81410 0.00011 0.00133 0.00106 0.00241 1.81650 A24 1.95339 -0.00001 0.00083 0.00144 0.00227 1.95566 A25 1.93878 0.00007 0.00004 0.00049 0.00053 1.93931 A26 1.83655 0.00008 0.00085 0.00036 0.00119 1.83775 A27 1.96043 -0.00034 -0.00195 -0.00275 -0.00469 1.95574 A28 1.95647 -0.00007 -0.00045 -0.00012 -0.00057 1.95590 A29 1.81168 0.00016 0.00167 0.00183 0.00349 1.81517 A30 1.96342 0.00010 -0.00026 0.00013 -0.00012 1.96330 A31 1.72193 -0.00023 -0.00095 -0.00073 -0.00167 1.72026 A32 1.90996 0.00024 0.00228 0.00077 0.00304 1.91300 A33 1.90551 0.00007 0.00061 0.00028 0.00089 1.90640 A34 1.91097 -0.00037 -0.00046 -0.00279 -0.00325 1.90772 A35 1.91055 0.00008 0.00354 0.00036 0.00391 1.91445 A36 2.07245 0.00015 -0.00437 0.00168 -0.00269 2.06975 D1 -0.01028 0.00002 0.00082 0.00299 0.00381 -0.00648 D2 3.12153 0.00005 0.00243 0.00495 0.00737 3.12891 D3 3.12342 0.00006 0.00166 0.00405 0.00571 3.12913 D4 -0.02794 0.00009 0.00328 0.00600 0.00927 -0.01867 D5 0.00629 -0.00001 -0.00058 -0.00194 -0.00252 0.00377 D6 -3.13591 -0.00003 -0.00036 -0.00187 -0.00223 -3.13815 D7 -3.12667 -0.00005 -0.00150 -0.00310 -0.00460 -3.13126 D8 0.01432 -0.00006 -0.00128 -0.00303 -0.00431 0.01001 D9 2.13456 -0.00017 -0.00481 -0.00660 -0.01141 2.12314 D10 -0.00736 -0.00004 -0.00209 -0.00365 -0.00575 -0.01311 D11 -2.12514 -0.00021 -0.00416 -0.00641 -0.01057 -2.13570 D12 -1.01531 -0.00013 -0.00393 -0.00550 -0.00942 -1.02473 D13 3.12596 0.00000 -0.00121 -0.00254 -0.00376 3.12221 D14 1.00819 -0.00017 -0.00327 -0.00530 -0.00858 0.99961 D15 0.00644 -0.00002 -0.00041 -0.00184 -0.00225 0.00419 D16 -3.13527 -0.00003 -0.00034 -0.00184 -0.00218 -3.13745 D17 -3.12445 -0.00005 -0.00218 -0.00398 -0.00616 -3.13061 D18 0.01703 -0.00007 -0.00211 -0.00398 -0.00609 0.01094 D19 -2.07275 -0.00009 -0.00267 -0.00545 -0.00812 -2.08087 D20 0.04817 -0.00009 -0.00266 -0.00511 -0.00777 0.04040 D21 2.18992 -0.00011 -0.00356 -0.00632 -0.00988 2.18004 D22 1.05859 -0.00006 -0.00097 -0.00340 -0.00437 1.05422 D23 -3.10367 -0.00006 -0.00097 -0.00305 -0.00403 -3.10770 D24 -0.96192 -0.00008 -0.00187 -0.00427 -0.00614 -0.96806 D25 0.00125 0.00000 -0.00022 -0.00031 -0.00053 0.00071 D26 -3.14096 -0.00001 0.00002 -0.00002 -0.00001 -3.14096 D27 -3.14023 0.00001 -0.00029 -0.00032 -0.00060 -3.14083 D28 0.00075 0.00001 -0.00005 -0.00002 -0.00008 0.00067 D29 -0.00524 0.00002 0.00045 0.00136 0.00181 -0.00342 D30 3.13724 0.00002 0.00027 0.00118 0.00145 3.13869 D31 3.13697 0.00002 0.00022 0.00107 0.00129 3.13826 D32 -0.00374 0.00002 0.00004 0.00089 0.00093 -0.00281 D33 0.00140 -0.00001 -0.00005 -0.00022 -0.00026 0.00114 D34 -3.13959 0.00001 -0.00027 -0.00028 -0.00055 -3.14014 D35 -3.14107 -0.00001 0.00013 -0.00004 0.00010 -3.14098 D36 0.00113 0.00000 -0.00009 -0.00010 -0.00019 0.00094 D37 0.03160 -0.00002 0.00039 0.00045 0.00085 0.03245 D38 2.02662 -0.00046 0.00020 -0.00273 -0.00253 2.02409 D39 -1.96151 -0.00003 -0.00330 0.00029 -0.00301 -1.96452 D40 -2.10624 0.00036 0.00343 0.00473 0.00816 -2.09808 D41 -0.11123 -0.00008 0.00324 0.00154 0.00478 -0.10644 D42 2.18384 0.00035 -0.00026 0.00456 0.00430 2.18814 D43 2.14100 0.00024 0.00234 0.00316 0.00550 2.14650 D44 -2.14717 -0.00020 0.00215 -0.00002 0.00213 -2.14504 D45 0.14789 0.00023 -0.00135 0.00299 0.00165 0.14954 D46 -0.04536 0.00006 0.00121 0.00250 0.00372 -0.04164 D47 -2.03959 0.00002 -0.00074 0.00290 0.00216 -2.03743 D48 1.94380 0.00006 0.00260 0.00260 0.00521 1.94900 D49 2.06399 0.00015 0.00155 0.00325 0.00480 2.06880 D50 0.06977 0.00011 -0.00040 0.00365 0.00325 0.07301 D51 -2.23004 0.00015 0.00294 0.00335 0.00629 -2.22374 D52 -2.18519 0.00037 0.00320 0.00557 0.00877 -2.17642 D53 2.10377 0.00033 0.00125 0.00597 0.00721 2.11098 D54 -0.19603 0.00037 0.00459 0.00567 0.01026 -0.18577 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.022736 0.001800 NO RMS Displacement 0.005991 0.001200 NO Predicted change in Energy=-2.333397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.573798 -0.182589 0.026533 2 6 0 -4.155863 -0.211597 -0.020753 3 6 0 -3.432453 0.978717 -0.051509 4 6 0 -4.118209 2.201641 -0.030170 5 6 0 -5.512798 2.230242 0.022256 6 6 0 -6.247923 1.036481 0.050194 7 6 0 -6.240310 -1.515459 0.039378 8 6 0 -3.544006 -1.570618 -0.025390 9 1 0 -2.344849 0.961491 -0.091699 10 1 0 -3.555100 3.133877 -0.054726 11 1 0 -6.037398 3.184810 0.041247 12 1 0 -7.335336 1.063846 0.089700 13 1 0 -6.878804 -1.650098 0.936078 14 1 0 -2.888229 -1.717320 0.859383 15 16 0 -4.916018 -2.702936 -0.035391 16 8 0 -4.897867 -3.486854 1.179961 17 8 0 -4.967622 -3.394217 -1.303495 18 1 0 -6.944978 -1.622453 -0.812610 19 1 0 -2.865306 -1.718851 -0.889983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419019 0.000000 3 C 2.437228 1.393239 0.000000 4 C 2.794012 2.413550 1.402234 0.000000 5 C 2.413605 2.793868 2.428908 1.395867 0.000000 6 C 1.393247 2.437098 2.817899 2.428937 1.402231 7 C 1.490284 2.459388 3.756759 4.280768 3.815736 8 C 2.459548 1.490413 2.551909 3.815714 4.280765 9 H 3.427683 2.158922 1.088483 2.164848 3.414472 10 H 3.883386 3.399156 2.158649 1.089385 2.157560 11 H 3.399193 3.883245 3.414848 2.157546 1.089388 12 H 2.158844 3.427536 3.906365 3.414506 2.164872 13 H 2.164232 3.224782 4.445598 4.836363 4.214034 14 H 3.203329 2.156093 2.897329 4.202667 4.813770 15 S 2.605505 2.604769 3.969357 4.969044 4.969477 16 O 3.564470 3.566454 4.858527 5.867815 5.865458 17 O 3.528595 3.526111 4.800705 5.801421 5.804255 18 H 2.158125 3.224394 4.436575 4.819390 4.194209 19 H 3.245925 2.166314 2.881244 4.204676 4.841149 6 7 8 9 10 6 C 0.000000 7 C 2.551975 0.000000 8 C 3.756840 2.697646 0.000000 9 H 3.906373 4.618126 2.802491 0.000000 10 H 3.414876 5.369873 4.704600 2.487033 0.000000 11 H 2.158638 4.704647 5.369873 4.312278 2.484675 12 H 1.088474 2.802576 4.618207 4.994832 4.312317 13 H 2.898363 1.108997 3.471544 5.332305 5.908902 14 H 4.418795 3.456819 1.111030 2.894106 4.981407 15 S 3.970458 1.780292 1.778949 4.476842 5.993401 16 O 4.853822 2.643762 2.637758 5.284203 6.867427 17 O 4.806531 2.636812 2.643057 5.226814 6.794899 18 H 2.881015 1.110805 3.491277 5.325192 5.889680 19 H 4.462946 3.506527 1.109112 2.844709 4.972166 11 12 13 14 15 11 H 0.000000 12 H 2.487063 0.000000 13 H 4.988489 2.879283 0.000000 14 H 5.883662 5.301326 3.991878 0.000000 15 S 5.994073 4.478548 2.429969 2.425693 0.000000 16 O 6.863403 5.276248 2.712427 2.696788 1.446353 17 O 6.799732 5.236544 3.422026 3.437136 1.445207 18 H 4.966140 2.860549 1.750158 4.388824 2.426559 19 H 5.913987 5.355778 4.409920 1.749518 2.429851 16 17 18 19 16 O 0.000000 17 O 2.486162 0.000000 18 H 3.411304 2.700011 0.000000 19 H 3.397324 2.719849 4.081545 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 0.699417 -0.709782 -0.015608 2 6 0 0.699179 0.709235 -0.012936 3 6 0 1.903846 1.408956 0.003899 4 6 0 3.112564 0.698198 0.013007 5 6 0 3.112908 -0.697643 0.004463 6 6 0 1.904536 -1.408912 -0.009213 7 6 0 -0.646726 -1.349190 -0.017368 8 6 0 -0.647009 1.348381 -0.037423 9 1 0 1.908660 2.497412 0.009904 10 1 0 4.055967 1.242772 0.026768 11 1 0 4.056623 -1.241839 0.008905 12 1 0 1.909858 -2.497361 -0.014466 13 1 0 -0.788422 -2.012697 -0.894610 14 1 0 -0.774301 1.978858 -0.943339 15 16 0 -1.807268 0.000617 0.007203 16 8 0 -2.582491 -0.003550 -1.213841 17 8 0 -2.507941 0.002943 1.271194 18 1 0 -0.773853 -2.024408 0.855448 19 1 0 -0.787079 2.056796 0.804395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5304453 0.6755416 0.5996768 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 340.9517376605 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002290 0.000196 -0.000028 Ang= -0.26 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) = -0.101595765729 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9971 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 -0.000027117 0.000017576 0.000052035 2 6 0.000085505 0.000039461 0.000083678 3 6 0.000077456 -0.000039835 0.000030177 4 6 -0.000042018 0.000035061 -0.000035930 5 6 0.000040924 0.000036804 0.000036607 6 6 -0.000083368 -0.000045726 -0.000022490 7 6 0.000004759 -0.000334041 -0.000721950 8 6 0.000386128 -0.000137961 0.000483816 9 1 -0.000026315 0.000016660 0.000043736 10 1 0.000021534 0.000008035 0.000022176 11 1 -0.000022619 0.000009924 -0.000023555 12 1 0.000018577 0.000020279 -0.000039574 13 1 0.000083761 0.000143805 0.000253633 14 1 0.000129910 -0.000210129 -0.000238305 15 16 -0.000534033 0.000083114 0.000686708 16 8 -0.000103098 0.000375665 0.000571536 17 8 0.000285915 -0.000189929 -0.001171658 18 1 -0.000056778 -0.000096388 0.000257078 19 1 -0.000239122 0.000267629 -0.000267717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171658 RMS 0.000274991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001108717 RMS 0.000157329 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.24D-05 DEPred=-2.33D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 2.0876D+00 1.2547D-01 Trust test= 1.39D+00 RLast= 4.18D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00924 0.01620 0.01815 0.02085 0.02124 Eigenvalues --- 0.02134 0.02187 0.02209 0.02240 0.03727 Eigenvalues --- 0.04464 0.06669 0.07761 0.08037 0.08681 Eigenvalues --- 0.09420 0.09681 0.09911 0.11675 0.12274 Eigenvalues --- 0.13322 0.14139 0.16000 0.16000 0.16004 Eigenvalues --- 0.16098 0.22000 0.22659 0.24096 0.24561 Eigenvalues --- 0.24972 0.33654 0.33718 0.33803 0.33862 Eigenvalues --- 0.35103 0.35384 0.36563 0.37221 0.37240 Eigenvalues --- 0.37535 0.38497 0.41937 0.44623 0.46235 Eigenvalues --- 0.47665 0.52894 0.61493 0.66044 1.11665 Eigenvalues --- 2.42631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-6.39702994D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75706 -0.84439 0.08732 Iteration 1 RMS(Cart)= 0.00623428 RMS(Int)= 0.00001908 Iteration 2 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68156 0.00019 -0.00052 0.00088 0.00035 2.68191 R2 2.63285 0.00003 -0.00054 0.00060 0.00006 2.63292 R3 2.81623 0.00012 -0.00035 0.00052 0.00016 2.81639 R4 2.63284 0.00002 -0.00053 0.00061 0.00008 2.63292 R5 2.81647 0.00007 -0.00018 0.00045 0.00026 2.81673 R6 2.64984 0.00006 -0.00046 0.00075 0.00029 2.65013 R7 2.05693 -0.00003 -0.00018 0.00009 -0.00008 2.05685 R8 2.63781 0.00002 -0.00069 0.00082 0.00013 2.63794 R9 2.05864 0.00002 -0.00026 0.00025 -0.00001 2.05863 R10 2.64983 0.00006 -0.00051 0.00077 0.00026 2.65009 R11 2.05864 0.00002 -0.00024 0.00025 0.00001 2.05866 R12 2.05692 -0.00002 -0.00012 0.00010 -0.00002 2.05690 R13 2.09570 0.00014 0.00168 0.00031 0.00200 2.09770 R14 3.36426 -0.00028 -0.00002 0.00010 0.00009 3.36435 R15 2.09912 -0.00015 -0.00055 -0.00057 -0.00112 2.09800 R16 2.09954 -0.00009 0.00005 -0.00036 -0.00032 2.09923 R17 3.36173 0.00011 0.00044 0.00074 0.00118 3.36291 R18 2.09592 0.00003 0.00083 -0.00003 0.00080 2.09672 R19 2.73321 0.00028 0.00017 0.00026 0.00043 2.73364 R20 2.73104 0.00111 0.00133 0.00007 0.00139 2.73244 A1 2.09663 -0.00002 -0.00006 0.00001 -0.00005 2.09658 A2 2.01407 0.00006 -0.00030 0.00027 -0.00004 2.01403 A3 2.17247 -0.00004 0.00037 -0.00028 0.00010 2.17257 A4 2.09683 -0.00001 0.00020 -0.00005 0.00015 2.09697 A5 2.01414 -0.00001 -0.00008 0.00014 0.00004 2.01418 A6 2.17221 0.00002 -0.00011 -0.00007 -0.00017 2.17203 A7 2.08385 0.00000 -0.00022 0.00008 -0.00014 2.08371 A8 2.10146 0.00002 0.00030 -0.00006 0.00024 2.10170 A9 2.09788 -0.00001 -0.00008 -0.00002 -0.00011 2.09777 A10 2.10254 0.00002 0.00006 -0.00003 0.00003 2.10257 A11 2.08654 -0.00002 0.00000 -0.00006 -0.00006 2.08648 A12 2.09410 0.00001 -0.00006 0.00009 0.00003 2.09413 A13 2.10259 0.00002 0.00012 -0.00005 0.00007 2.10266 A14 2.09407 0.00001 -0.00006 0.00010 0.00004 2.09411 A15 2.08652 -0.00002 -0.00006 -0.00005 -0.00011 2.08642 A16 2.08392 0.00000 -0.00009 0.00006 -0.00004 2.08388 A17 2.10133 0.00002 0.00020 -0.00001 0.00019 2.10152 A18 2.09794 -0.00002 -0.00011 -0.00004 -0.00015 2.09778 A19 1.95309 -0.00008 -0.00348 -0.00136 -0.00485 1.94824 A20 1.83746 -0.00012 0.00088 -0.00051 0.00036 1.83782 A21 1.94255 0.00013 0.00131 0.00158 0.00288 1.94544 A22 1.96194 0.00005 -0.00170 -0.00085 -0.00256 1.95938 A23 1.81650 -0.00002 0.00145 0.00017 0.00163 1.81814 A24 1.95566 0.00005 0.00149 0.00101 0.00249 1.95814 A25 1.93931 0.00014 0.00039 0.00151 0.00191 1.94122 A26 1.83775 -0.00016 0.00067 -0.00052 0.00014 1.83789 A27 1.95574 -0.00007 -0.00301 -0.00112 -0.00413 1.95161 A28 1.95590 0.00000 -0.00031 0.00011 -0.00020 1.95570 A29 1.81517 0.00001 0.00218 0.00057 0.00276 1.81793 A30 1.96330 0.00009 -0.00002 -0.00052 -0.00054 1.96276 A31 1.72026 0.00023 -0.00100 0.00073 -0.00027 1.71999 A32 1.91300 -0.00020 0.00167 -0.00174 -0.00007 1.91293 A33 1.90640 -0.00004 0.00050 0.00022 0.00073 1.90713 A34 1.90772 -0.00019 -0.00233 -0.00040 -0.00273 1.90499 A35 1.91445 -0.00028 0.00198 -0.00149 0.00049 1.91494 A36 2.06975 0.00043 -0.00083 0.00235 0.00152 2.07127 D1 -0.00648 0.00002 0.00265 0.00148 0.00414 -0.00234 D2 3.12891 0.00003 0.00491 0.00274 0.00765 3.13656 D3 3.12913 0.00002 0.00386 0.00256 0.00642 3.13554 D4 -0.01867 0.00003 0.00611 0.00382 0.00993 -0.00874 D5 0.00377 -0.00002 -0.00175 -0.00097 -0.00272 0.00105 D6 -3.13815 -0.00003 -0.00159 -0.00096 -0.00255 -3.14069 D7 -3.13126 -0.00001 -0.00306 -0.00215 -0.00521 -3.13648 D8 0.01001 -0.00003 -0.00291 -0.00213 -0.00504 0.00496 D9 2.12314 -0.00006 -0.00731 -0.00409 -0.01139 2.11175 D10 -0.01311 0.00001 -0.00377 -0.00194 -0.00571 -0.01882 D11 -2.13570 -0.00005 -0.00685 -0.00373 -0.01058 -2.14629 D12 -1.02473 -0.00006 -0.00605 -0.00297 -0.00901 -1.03373 D13 3.12221 0.00001 -0.00251 -0.00081 -0.00332 3.11888 D14 0.99961 -0.00005 -0.00559 -0.00260 -0.00819 0.99141 D15 0.00419 -0.00001 -0.00159 -0.00091 -0.00250 0.00169 D16 -3.13745 -0.00003 -0.00156 -0.00102 -0.00258 -3.14003 D17 -3.13061 -0.00002 -0.00406 -0.00229 -0.00635 -3.13695 D18 0.01094 -0.00004 -0.00403 -0.00240 -0.00643 0.00451 D19 -2.08087 -0.00004 -0.00541 -0.00430 -0.00971 -2.09058 D20 0.04040 -0.00006 -0.00515 -0.00365 -0.00880 0.03159 D21 2.18004 -0.00010 -0.00650 -0.00528 -0.01177 2.16827 D22 1.05422 -0.00003 -0.00304 -0.00298 -0.00602 1.04820 D23 -3.10770 -0.00005 -0.00278 -0.00233 -0.00512 -3.11282 D24 -0.96806 -0.00009 -0.00413 -0.00396 -0.00809 -0.97615 D25 0.00071 0.00000 -0.00034 -0.00016 -0.00050 0.00021 D26 -3.14096 -0.00001 -0.00001 -0.00027 -0.00028 -3.14124 D27 -3.14083 0.00001 -0.00038 -0.00005 -0.00042 -3.14126 D28 0.00067 0.00000 -0.00004 -0.00015 -0.00020 0.00048 D29 -0.00342 0.00001 0.00125 0.00067 0.00192 -0.00150 D30 3.13869 0.00002 0.00103 0.00079 0.00181 3.14050 D31 3.13826 0.00001 0.00091 0.00078 0.00169 3.13995 D32 -0.00281 0.00002 0.00069 0.00089 0.00158 -0.00123 D33 0.00114 0.00000 -0.00019 -0.00010 -0.00028 0.00085 D34 -3.14014 0.00001 -0.00034 -0.00011 -0.00045 -3.14059 D35 -3.14098 -0.00001 0.00004 -0.00021 -0.00017 -3.14115 D36 0.00094 0.00000 -0.00012 -0.00022 -0.00034 0.00059 D37 0.03245 -0.00003 0.00053 -0.00023 0.00030 0.03275 D38 2.02409 -0.00020 -0.00197 -0.00090 -0.00287 2.02121 D39 -1.96452 0.00018 -0.00137 0.00101 -0.00035 -1.96487 D40 -2.09808 0.00012 0.00523 0.00226 0.00749 -2.09059 D41 -0.10644 -0.00005 0.00272 0.00160 0.00431 -0.10213 D42 2.18814 0.00034 0.00333 0.00351 0.00683 2.19497 D43 2.14650 0.00008 0.00352 0.00194 0.00546 2.15197 D44 -2.14504 -0.00009 0.00102 0.00127 0.00229 -2.14276 D45 0.14954 0.00029 0.00162 0.00318 0.00481 0.15434 D46 -0.04164 0.00005 0.00248 0.00211 0.00459 -0.03705 D47 -2.03743 0.00022 0.00184 0.00384 0.00567 -2.03175 D48 1.94900 0.00002 0.00322 0.00221 0.00543 1.95444 D49 2.06880 0.00012 0.00321 0.00368 0.00688 2.07568 D50 0.07301 0.00029 0.00257 0.00540 0.00797 0.08098 D51 -2.22374 0.00009 0.00395 0.00378 0.00772 -2.21602 D52 -2.17642 0.00019 0.00576 0.00413 0.00989 -2.16653 D53 2.11098 0.00036 0.00512 0.00586 0.01097 2.12196 D54 -0.18577 0.00016 0.00650 0.00423 0.01073 -0.17504 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.023899 0.001800 NO RMS Displacement 0.006235 0.001200 NO Predicted change in Energy=-1.397962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.574077 -0.182701 0.024153 2 6 0 -4.155819 -0.211704 -0.018833 3 6 0 -3.432041 0.978556 -0.044596 4 6 0 -4.117944 2.201612 -0.025577 5 6 0 -5.512875 2.230240 0.018999 6 6 0 -6.248298 1.036428 0.043583 7 6 0 -6.240437 -1.515705 0.040478 8 6 0 -3.544072 -1.570892 -0.029475 9 1 0 -2.344281 0.961454 -0.079052 10 1 0 -3.554631 3.133820 -0.045976 11 1 0 -6.037610 3.184805 0.034531 12 1 0 -7.335885 1.064053 0.077388 13 1 0 -6.871649 -1.646497 0.944182 14 1 0 -2.882935 -1.721226 0.850474 15 16 0 -4.916559 -2.703646 -0.035315 16 8 0 -4.893618 -3.483155 1.183061 17 8 0 -4.970540 -3.398131 -1.302411 18 1 0 -6.950989 -1.625099 -0.805527 19 1 0 -2.872608 -1.714099 -0.901083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419206 0.000000 3 C 2.437532 1.393283 0.000000 4 C 2.794234 2.413623 1.402389 0.000000 5 C 2.413723 2.793944 2.429122 1.395936 0.000000 6 C 1.393279 2.437252 2.818232 2.429165 1.402369 7 C 1.490370 2.459588 3.757082 4.281097 3.816008 8 C 2.459852 1.490551 2.551953 3.815905 4.281021 9 H 3.428020 2.159073 1.088440 2.164887 3.414590 10 H 3.883605 3.399219 2.158748 1.089380 2.157637 11 H 3.399275 3.883331 3.415083 2.157637 1.089395 12 H 2.158981 3.427774 3.906686 3.414643 2.164894 13 H 2.161677 3.218969 4.438411 4.830245 4.210857 14 H 3.208132 2.157449 2.896807 4.204923 4.818924 15 S 2.605961 2.605528 3.970201 4.969853 4.970089 16 O 3.563578 3.562483 4.852856 5.863365 5.863566 17 O 3.530300 3.530532 4.806710 5.806406 5.806790 18 H 2.159807 3.229481 4.443088 4.824746 4.196624 19 H 3.240243 2.163836 2.880438 4.201210 4.834808 6 7 8 9 10 6 C 0.000000 7 C 2.552147 0.000000 8 C 3.757166 2.697837 0.000000 9 H 3.906662 4.618510 2.802630 0.000000 10 H 3.415101 5.370206 4.704752 2.487009 0.000000 11 H 2.158703 4.704888 5.370148 4.312409 2.484807 12 H 1.088463 2.802949 4.618680 4.995109 4.312428 13 H 2.897883 1.110052 3.467924 5.324047 5.902071 14 H 4.425088 3.459936 1.110862 2.889799 4.982597 15 S 3.970883 1.780338 1.779575 4.477889 5.994245 16 O 4.853885 2.643913 2.635956 5.276987 6.862053 17 O 4.807252 2.638089 2.644613 5.234484 6.800721 18 H 2.880709 1.110214 3.494607 5.332896 5.895716 19 H 4.455678 3.502594 1.109536 2.848411 4.969776 11 12 13 14 15 11 H 0.000000 12 H 2.486955 0.000000 13 H 4.986438 2.883388 0.000000 14 H 5.889557 5.308881 3.990515 0.000000 15 S 5.994623 4.478996 2.428860 2.425984 0.000000 16 O 6.862181 5.278663 2.709794 2.694040 1.446582 17 O 6.801551 5.235436 3.424853 3.435843 1.445943 18 H 4.967407 2.856435 1.751638 4.393250 2.428044 19 H 5.906934 5.347558 4.404759 1.751602 2.430327 16 17 18 19 16 O 0.000000 17 O 2.488114 0.000000 18 H 3.411690 2.704203 0.000000 19 H 3.399661 2.719990 4.080470 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 0.699498 -0.709910 -0.015498 2 6 0 0.699259 0.709291 -0.011938 3 6 0 1.903891 1.409210 0.002591 4 6 0 3.112743 0.698372 0.011556 5 6 0 3.113095 -0.697552 0.005759 6 6 0 1.904664 -1.409004 -0.007296 7 6 0 -0.646734 -1.349288 -0.023233 8 6 0 -0.647155 1.348544 -0.028230 9 1 0 1.908839 2.497630 0.006847 10 1 0 4.056132 1.243008 0.023254 11 1 0 4.056795 -1.241773 0.011774 12 1 0 1.910237 -2.497447 -0.010828 13 1 0 -0.784269 -2.002578 -0.910089 14 1 0 -0.777919 1.987895 -0.927199 15 16 0 -1.807798 0.000012 0.007182 16 8 0 -2.578357 0.004906 -1.217079 17 8 0 -2.511855 -0.004649 1.270129 18 1 0 -0.776418 -2.033698 0.841255 19 1 0 -0.782510 2.046729 0.823409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5291785 0.6754003 0.5996103 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 340.9269303039 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001648 0.000199 -0.000007 Ang= -0.19 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) = -0.101616012756 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9971 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 0.000157341 0.000057931 -0.000053976 2 6 -0.000031517 0.000015040 0.000015710 3 6 -0.000097961 0.000010342 0.000036414 4 6 -0.000101967 -0.000072319 -0.000009237 5 6 0.000098350 -0.000056446 0.000011363 6 6 0.000032375 -0.000027440 0.000022275 7 6 -0.000016612 -0.000345499 0.000016629 8 6 0.000141805 -0.000040262 0.000116697 9 1 -0.000020262 0.000000437 0.000007998 10 1 0.000015025 0.000003163 0.000011280 11 1 -0.000011307 0.000000973 -0.000012130 12 1 0.000024108 0.000007892 -0.000014055 13 1 0.000061615 0.000047342 -0.000149663 14 1 0.000122683 -0.000175074 -0.000316167 15 16 -0.000122525 0.000120158 0.000334710 16 8 -0.000315864 0.000305337 0.000253145 17 8 0.000265663 0.000142076 -0.000420869 18 1 -0.000023183 -0.000082472 0.000153415 19 1 -0.000177766 0.000088823 -0.000003539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420869 RMS 0.000141587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403162 RMS 0.000111477 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -2.02D-05 DEPred=-1.40D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 2.0876D+00 1.3856D-01 Trust test= 1.45D+00 RLast= 4.62D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00667 0.01622 0.01806 0.02085 0.02124 Eigenvalues --- 0.02133 0.02187 0.02207 0.02240 0.03503 Eigenvalues --- 0.04523 0.06705 0.07755 0.08039 0.08617 Eigenvalues --- 0.09167 0.09647 0.09890 0.09979 0.12178 Eigenvalues --- 0.13320 0.15635 0.16000 0.16000 0.16009 Eigenvalues --- 0.16269 0.22000 0.22681 0.23910 0.24108 Eigenvalues --- 0.24770 0.33654 0.33734 0.33803 0.33841 Eigenvalues --- 0.34750 0.35336 0.36690 0.37211 0.37246 Eigenvalues --- 0.37607 0.38638 0.41938 0.44376 0.46269 Eigenvalues --- 0.47665 0.52765 0.63232 0.69106 1.11160 Eigenvalues --- 2.42357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.39217024D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97897 -1.27867 0.16866 0.13104 Iteration 1 RMS(Cart)= 0.00462037 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68191 0.00000 0.00034 -0.00038 -0.00004 2.68187 R2 2.63292 -0.00008 0.00004 -0.00014 -0.00011 2.63281 R3 2.81639 0.00007 0.00022 0.00004 0.00026 2.81665 R4 2.63292 -0.00009 0.00003 -0.00016 -0.00013 2.63279 R5 2.81673 0.00000 0.00015 -0.00006 0.00009 2.81682 R6 2.65013 -0.00008 0.00012 -0.00020 -0.00008 2.65005 R7 2.05685 -0.00002 -0.00013 0.00005 -0.00008 2.05678 R8 2.63794 -0.00013 0.00000 -0.00029 -0.00029 2.63765 R9 2.05863 0.00001 0.00004 -0.00002 0.00003 2.05866 R10 2.65009 -0.00007 0.00011 -0.00019 -0.00008 2.65002 R11 2.05866 0.00001 0.00005 -0.00003 0.00002 2.05868 R12 2.05690 -0.00002 -0.00009 0.00002 -0.00007 2.05682 R13 2.09770 -0.00016 0.00066 -0.00017 0.00049 2.09819 R14 3.36435 -0.00040 0.00016 -0.00039 -0.00023 3.36412 R15 2.09800 -0.00009 -0.00074 -0.00028 -0.00103 2.09697 R16 2.09923 -0.00015 -0.00040 -0.00044 -0.00083 2.09839 R17 3.36291 -0.00013 0.00085 0.00006 0.00091 3.36382 R18 2.09672 -0.00012 0.00012 -0.00011 0.00001 2.09673 R19 2.73364 0.00004 0.00039 -0.00008 0.00030 2.73395 R20 2.73244 0.00029 0.00097 -0.00057 0.00040 2.73284 A1 2.09658 -0.00001 -0.00004 0.00004 0.00000 2.09658 A2 2.01403 0.00008 0.00043 0.00007 0.00050 2.01454 A3 2.17257 -0.00008 -0.00039 -0.00011 -0.00050 2.17207 A4 2.09697 -0.00004 -0.00003 -0.00012 -0.00016 2.09682 A5 2.01418 0.00002 0.00022 0.00014 0.00036 2.01453 A6 2.17203 0.00002 -0.00019 -0.00001 -0.00020 2.17184 A7 2.08371 0.00003 0.00001 0.00013 0.00014 2.08385 A8 2.10170 -0.00001 0.00012 -0.00016 -0.00004 2.10166 A9 2.09777 -0.00001 -0.00013 0.00003 -0.00010 2.09767 A10 2.10257 0.00001 0.00003 -0.00004 -0.00001 2.10256 A11 2.08648 -0.00002 -0.00013 0.00006 -0.00007 2.08641 A12 2.09413 0.00001 0.00010 -0.00002 0.00008 2.09421 A13 2.10266 0.00000 0.00001 -0.00007 -0.00006 2.10260 A14 2.09411 0.00001 0.00012 -0.00002 0.00010 2.09421 A15 2.08642 -0.00001 -0.00013 0.00009 -0.00004 2.08637 A16 2.08388 0.00001 0.00002 0.00006 0.00008 2.08395 A17 2.10152 0.00000 0.00016 -0.00010 0.00007 2.10159 A18 2.09778 -0.00001 -0.00018 0.00004 -0.00014 2.09764 A19 1.94824 0.00010 -0.00218 -0.00043 -0.00261 1.94563 A20 1.83782 -0.00020 -0.00061 -0.00011 -0.00071 1.83710 A21 1.94544 0.00007 0.00198 0.00068 0.00266 1.94810 A22 1.95938 0.00005 -0.00091 -0.00036 -0.00128 1.95811 A23 1.81814 -0.00008 0.00032 -0.00015 0.00017 1.81831 A24 1.95814 0.00007 0.00141 0.00038 0.00180 1.95994 A25 1.94122 0.00013 0.00169 0.00104 0.00273 1.94395 A26 1.83789 -0.00020 -0.00058 -0.00020 -0.00078 1.83710 A27 1.95161 0.00008 -0.00183 -0.00051 -0.00234 1.94927 A28 1.95570 0.00005 0.00016 0.00058 0.00075 1.95645 A29 1.81793 -0.00008 0.00096 -0.00015 0.00081 1.81874 A30 1.96276 0.00004 -0.00038 -0.00073 -0.00112 1.96164 A31 1.71999 0.00031 0.00063 0.00017 0.00079 1.72078 A32 1.91293 -0.00033 -0.00193 -0.00079 -0.00272 1.91021 A33 1.90713 -0.00002 0.00019 0.00063 0.00082 1.90795 A34 1.90499 0.00006 -0.00151 0.00150 -0.00001 1.90498 A35 1.91494 -0.00035 -0.00216 -0.00066 -0.00282 1.91212 A36 2.07127 0.00033 0.00411 -0.00069 0.00342 2.07469 D1 -0.00234 0.00001 0.00257 0.00002 0.00260 0.00026 D2 3.13656 0.00001 0.00427 0.00066 0.00494 3.14151 D3 3.13554 -0.00001 0.00388 0.00088 0.00477 3.14032 D4 -0.00874 -0.00001 0.00558 0.00152 0.00712 -0.00162 D5 0.00105 -0.00001 -0.00166 0.00009 -0.00157 -0.00052 D6 -3.14069 -0.00002 -0.00167 0.00012 -0.00155 3.14094 D7 -3.13648 0.00001 -0.00310 -0.00085 -0.00396 -3.14043 D8 0.00496 0.00001 -0.00311 -0.00082 -0.00393 0.00103 D9 2.11175 0.00004 -0.00574 -0.00109 -0.00683 2.10492 D10 -0.01882 0.00004 -0.00300 -0.00034 -0.00334 -0.02216 D11 -2.14629 0.00005 -0.00547 -0.00112 -0.00658 -2.15287 D12 -1.03373 0.00001 -0.00436 -0.00019 -0.00455 -1.03828 D13 3.11888 0.00002 -0.00163 0.00056 -0.00106 3.11783 D14 0.99141 0.00002 -0.00409 -0.00022 -0.00430 0.98711 D15 0.00169 0.00000 -0.00160 0.00001 -0.00160 0.00010 D16 -3.14003 -0.00001 -0.00173 0.00018 -0.00155 -3.14158 D17 -3.13695 0.00000 -0.00346 -0.00070 -0.00416 -3.14112 D18 0.00451 -0.00001 -0.00359 -0.00053 -0.00412 0.00039 D19 -2.09058 -0.00003 -0.00596 -0.00306 -0.00902 -2.09960 D20 0.03159 -0.00003 -0.00518 -0.00189 -0.00707 0.02453 D21 2.16827 -0.00007 -0.00708 -0.00321 -0.01029 2.15798 D22 1.04820 -0.00003 -0.00418 -0.00238 -0.00656 1.04163 D23 -3.11282 -0.00003 -0.00340 -0.00122 -0.00461 -3.11743 D24 -0.97615 -0.00006 -0.00530 -0.00254 -0.00783 -0.98398 D25 0.00021 0.00000 -0.00024 -0.00015 -0.00039 -0.00018 D26 -3.14124 0.00000 -0.00027 -0.00001 -0.00028 -3.14152 D27 -3.14126 0.00000 -0.00011 -0.00032 -0.00043 3.14149 D28 0.00048 0.00000 -0.00015 -0.00017 -0.00032 0.00016 D29 -0.00150 0.00000 0.00115 0.00027 0.00142 -0.00008 D30 3.14050 0.00001 0.00122 0.00012 0.00134 -3.14134 D31 3.13995 0.00000 0.00118 0.00012 0.00130 3.14125 D32 -0.00123 0.00001 0.00126 -0.00003 0.00122 -0.00001 D33 0.00085 0.00000 -0.00018 -0.00024 -0.00042 0.00044 D34 -3.14059 0.00001 -0.00017 -0.00027 -0.00044 -3.14102 D35 -3.14115 0.00000 -0.00025 -0.00008 -0.00034 -3.14149 D36 0.00059 0.00000 -0.00024 -0.00012 -0.00036 0.00023 D37 0.03275 -0.00004 -0.00012 -0.00070 -0.00082 0.03193 D38 2.02121 0.00006 -0.00213 0.00079 -0.00135 2.01987 D39 -1.96487 0.00021 0.00193 -0.00025 0.00168 -1.96319 D40 -2.09059 -0.00007 0.00346 0.00010 0.00356 -2.08703 D41 -0.10213 0.00003 0.00145 0.00159 0.00304 -0.09909 D42 2.19497 0.00018 0.00551 0.00055 0.00606 2.20103 D43 2.15197 -0.00005 0.00273 0.00028 0.00300 2.15496 D44 -2.14276 0.00005 0.00071 0.00176 0.00247 -2.14028 D45 0.15434 0.00020 0.00477 0.00073 0.00550 0.15984 D46 -0.03705 0.00004 0.00288 0.00145 0.00433 -0.03273 D47 -2.03175 0.00024 0.00521 0.00177 0.00698 -2.02477 D48 1.95444 0.00004 0.00268 0.00201 0.00468 1.95912 D49 2.07568 0.00009 0.00465 0.00292 0.00757 2.08325 D50 0.08098 0.00030 0.00699 0.00323 0.01023 0.09120 D51 -2.21602 0.00009 0.00445 0.00348 0.00793 -2.20809 D52 -2.16653 0.00005 0.00573 0.00263 0.00836 -2.15817 D53 2.12196 0.00026 0.00806 0.00295 0.01101 2.13297 D54 -0.17504 0.00005 0.00553 0.00319 0.00872 -0.16632 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.016701 0.001800 NO RMS Displacement 0.004620 0.001200 NO Predicted change in Energy=-6.318617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.573954 -0.183082 0.022174 2 6 0 -4.155630 -0.212042 -0.017803 3 6 0 -3.431996 0.978300 -0.039862 4 6 0 -4.117967 2.201288 -0.022079 5 6 0 -5.512909 2.229833 0.017134 6 6 0 -6.248257 1.035973 0.039204 7 6 0 -6.240926 -1.515901 0.041111 8 6 0 -3.543474 -1.571059 -0.032732 9 1 0 -2.344162 0.961364 -0.070541 10 1 0 -3.554522 3.133495 -0.039332 11 1 0 -6.037860 3.184324 0.030483 12 1 0 -7.335915 1.063631 0.069239 13 1 0 -6.867936 -1.643834 0.948462 14 1 0 -2.876639 -1.724299 0.841844 15 16 0 -4.916866 -2.703488 -0.034152 16 8 0 -4.894521 -3.478037 1.187585 17 8 0 -4.969495 -3.398998 -1.300983 18 1 0 -6.955083 -1.627670 -0.800825 19 1 0 -2.878757 -1.711685 -0.909920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419183 0.000000 3 C 2.437344 1.393215 0.000000 4 C 2.794115 2.413627 1.402345 0.000000 5 C 2.413693 2.793955 2.428947 1.395785 0.000000 6 C 1.393223 2.437186 2.817961 2.428960 1.402329 7 C 1.490508 2.460076 3.757350 4.281172 3.815902 8 C 2.460151 1.490599 2.551806 3.815856 4.281115 9 H 3.427815 2.158954 1.088399 2.164751 3.414332 10 H 3.883501 3.399178 2.158675 1.089394 2.157562 11 H 3.399221 3.883352 3.414969 2.157570 1.089405 12 H 2.158938 3.427700 3.906375 3.414350 2.164738 13 H 2.160137 3.215633 4.433740 4.825892 4.208178 14 H 3.212899 2.159105 2.896527 4.206839 4.823405 15 S 2.605260 2.605197 3.969942 4.969428 4.969463 16 O 3.560413 3.558882 4.848149 5.858417 5.859364 17 O 3.529621 3.530668 4.807813 5.807227 5.806589 18 H 2.161406 3.233274 4.447728 4.828725 4.198720 19 H 3.235663 2.162223 2.880815 4.199435 4.830502 6 7 8 9 10 6 C 0.000000 7 C 2.551885 0.000000 8 C 3.757345 2.699026 0.000000 9 H 3.906350 4.618883 2.802311 0.000000 10 H 3.414964 5.370299 4.704572 2.486785 0.000000 11 H 2.158646 4.704621 5.370254 4.312211 2.484839 12 H 1.088424 2.802458 4.618939 4.994757 4.312199 13 H 2.896915 1.110313 3.466999 5.318831 5.897230 14 H 4.430704 3.464538 1.110421 2.885961 4.983389 15 S 3.970082 1.780214 1.780057 4.477865 5.993862 16 O 4.850532 2.641437 2.636487 5.272143 6.856623 17 O 4.806277 2.638902 2.642604 5.236327 6.802013 18 H 2.881014 1.109671 3.497463 5.338259 5.900201 19 H 4.450168 3.499567 1.109542 2.852287 4.968939 11 12 13 14 15 11 H 0.000000 12 H 2.486723 0.000000 13 H 4.984257 2.884857 0.000000 14 H 5.894591 5.315507 3.993531 0.000000 15 S 5.993925 4.478132 2.427976 2.426666 0.000000 16 O 6.858073 5.276158 2.704782 2.695733 1.446743 17 O 6.801053 5.233784 3.427051 3.431671 1.446155 18 H 4.968667 2.853969 1.751531 4.397886 2.428888 19 H 5.902134 5.341103 4.401334 1.751811 2.429925 16 17 18 19 16 O 0.000000 17 O 2.490951 0.000000 18 H 3.409332 2.707456 0.000000 19 H 3.403356 2.714985 4.078651 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 0.698839 -0.709710 -0.013936 2 6 0 0.698744 0.709471 -0.011560 3 6 0 1.903521 1.409061 0.000040 4 6 0 3.112255 0.698113 0.009195 5 6 0 3.112412 -0.697670 0.006962 6 6 0 1.903878 -1.408896 -0.004365 7 6 0 -0.647237 -1.349687 -0.024940 8 6 0 -0.647485 1.349338 -0.022606 9 1 0 1.908722 2.497446 0.001919 10 1 0 4.055700 1.242730 0.018342 11 1 0 4.055989 -1.242106 0.014362 12 1 0 1.909395 -2.497305 -0.005527 13 1 0 -0.781938 -1.997783 -0.916355 14 1 0 -0.781137 1.995748 -0.915538 15 16 0 -1.807862 -0.000204 0.006806 16 8 0 -2.573586 0.005523 -1.220671 17 8 0 -2.512777 -0.005086 1.269515 18 1 0 -0.779286 -2.038864 0.834692 19 1 0 -0.780305 2.039787 0.835720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273974 0.6757250 0.5999227 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 340.9425744360 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000275 0.000140 0.000018 Ang= -0.04 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) = -0.101627616380 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9971 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 0.000060744 0.000014129 -0.000073461 2 6 -0.000007994 -0.000043882 -0.000000688 3 6 -0.000029273 0.000017033 0.000026605 4 6 0.000003013 -0.000008830 0.000000822 5 6 -0.000000470 0.000003940 -0.000000198 6 6 -0.000013787 -0.000011729 0.000032520 7 6 0.000173989 -0.000222996 0.000261157 8 6 -0.000205306 -0.000042448 0.000036420 9 1 0.000011622 -0.000004719 -0.000010296 10 1 0.000013078 0.000006916 0.000000692 11 1 -0.000009177 0.000004775 0.000000519 12 1 -0.000003064 -0.000002027 0.000004446 13 1 -0.000025480 -0.000025746 -0.000203025 14 1 0.000118839 -0.000089911 -0.000219685 15 16 0.000091087 0.000331530 0.000292735 16 8 -0.000246569 0.000110429 -0.000120999 17 8 0.000132825 -0.000009727 -0.000022390 18 1 -0.000016510 -0.000024270 -0.000007314 19 1 -0.000047566 -0.000002467 0.000002140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331530 RMS 0.000105522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306489 RMS 0.000067280 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.16D-05 DEPred=-6.32D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 2.0876D+00 1.1426D-01 Trust test= 1.84D+00 RLast= 3.81D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00553 0.01618 0.01795 0.02085 0.02125 Eigenvalues --- 0.02133 0.02187 0.02210 0.02240 0.03180 Eigenvalues --- 0.04571 0.06576 0.07332 0.08048 0.08182 Eigenvalues --- 0.08960 0.09386 0.09898 0.10387 0.12142 Eigenvalues --- 0.13344 0.15707 0.16000 0.16000 0.16015 Eigenvalues --- 0.16163 0.22000 0.22165 0.22720 0.24111 Eigenvalues --- 0.24672 0.33654 0.33726 0.33805 0.33865 Eigenvalues --- 0.34547 0.35328 0.36804 0.36987 0.37245 Eigenvalues --- 0.37372 0.37864 0.41937 0.44106 0.46267 Eigenvalues --- 0.47666 0.51331 0.64295 0.69764 1.11027 Eigenvalues --- 2.42725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.23523553D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05205 -1.65658 0.62263 0.08503 -0.10313 Iteration 1 RMS(Cart)= 0.00242309 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68187 -0.00001 -0.00014 0.00018 0.00005 2.68191 R2 2.63281 0.00000 -0.00001 -0.00003 -0.00005 2.63276 R3 2.81665 0.00002 0.00021 -0.00001 0.00021 2.81686 R4 2.63279 0.00000 -0.00003 0.00000 -0.00004 2.63276 R5 2.81682 -0.00002 0.00005 0.00000 0.00004 2.81687 R6 2.65005 0.00000 -0.00005 0.00005 0.00000 2.65004 R7 2.05678 0.00001 0.00004 0.00001 0.00005 2.05682 R8 2.63765 0.00002 -0.00014 0.00012 -0.00002 2.63763 R9 2.05866 0.00001 0.00006 -0.00001 0.00005 2.05871 R10 2.65002 0.00001 -0.00003 0.00006 0.00002 2.65004 R11 2.05868 0.00001 0.00004 -0.00001 0.00003 2.05871 R12 2.05682 0.00000 0.00001 0.00000 0.00001 2.05683 R13 2.09819 -0.00015 -0.00025 0.00004 -0.00021 2.09798 R14 3.36412 -0.00031 -0.00034 -0.00045 -0.00079 3.36333 R15 2.09697 0.00002 -0.00050 0.00023 -0.00027 2.09670 R16 2.09839 -0.00009 -0.00064 -0.00001 -0.00065 2.09774 R17 3.36382 -0.00021 0.00034 -0.00053 -0.00019 3.36363 R18 2.09673 -0.00003 -0.00024 0.00032 0.00008 2.09681 R19 2.73395 -0.00017 0.00004 -0.00017 -0.00012 2.73383 R20 2.73284 0.00002 -0.00047 0.00075 0.00027 2.73311 A1 2.09658 0.00002 0.00004 0.00005 0.00009 2.09667 A2 2.01454 0.00000 0.00032 -0.00019 0.00013 2.01467 A3 2.17207 -0.00001 -0.00036 0.00014 -0.00022 2.17185 A4 2.09682 -0.00001 -0.00019 0.00005 -0.00014 2.09668 A5 2.01453 -0.00002 0.00025 -0.00016 0.00009 2.01463 A6 2.17184 0.00003 -0.00007 0.00011 0.00004 2.17188 A7 2.08385 0.00001 0.00019 -0.00009 0.00010 2.08395 A8 2.10166 -0.00001 -0.00018 0.00011 -0.00007 2.10159 A9 2.09767 0.00000 -0.00001 -0.00001 -0.00002 2.09765 A10 2.10256 0.00000 -0.00004 0.00004 0.00000 2.10256 A11 2.08641 -0.00001 0.00000 -0.00010 -0.00010 2.08631 A12 2.09421 0.00001 0.00004 0.00006 0.00010 2.09431 A13 2.10260 -0.00001 -0.00009 0.00005 -0.00004 2.10256 A14 2.09421 0.00001 0.00005 0.00006 0.00010 2.09431 A15 2.08637 0.00000 0.00005 -0.00011 -0.00006 2.08631 A16 2.08395 -0.00001 0.00009 -0.00009 0.00000 2.08395 A17 2.10159 0.00000 -0.00008 0.00009 0.00001 2.10160 A18 2.09764 0.00000 -0.00001 0.00001 -0.00001 2.09763 A19 1.94563 0.00010 -0.00065 0.00003 -0.00062 1.94501 A20 1.83710 -0.00006 -0.00056 0.00019 -0.00037 1.83673 A21 1.94810 -0.00002 0.00130 -0.00015 0.00115 1.94925 A22 1.95811 0.00001 -0.00042 0.00043 0.00001 1.95811 A23 1.81831 -0.00005 -0.00033 -0.00036 -0.00069 1.81762 A24 1.95994 0.00003 0.00070 -0.00014 0.00056 1.96051 A25 1.94395 0.00005 0.00174 0.00013 0.00187 1.94582 A26 1.83710 -0.00006 -0.00061 0.00019 -0.00042 1.83669 A27 1.94927 0.00006 -0.00068 -0.00025 -0.00094 1.94833 A28 1.95645 0.00004 0.00076 0.00070 0.00146 1.95791 A29 1.81874 -0.00007 -0.00021 -0.00049 -0.00070 1.81804 A30 1.96164 -0.00001 -0.00094 -0.00027 -0.00121 1.96042 A31 1.72078 0.00015 0.00066 0.00001 0.00067 1.72144 A32 1.91021 -0.00017 -0.00201 0.00021 -0.00180 1.90841 A33 1.90795 0.00003 0.00064 0.00007 0.00071 1.90866 A34 1.90498 0.00016 0.00143 0.00064 0.00208 1.90706 A35 1.91212 -0.00017 -0.00204 -0.00056 -0.00260 1.90953 A36 2.07469 0.00003 0.00120 -0.00032 0.00089 2.07558 D1 0.00026 0.00000 0.00057 -0.00006 0.00051 0.00076 D2 3.14151 0.00000 0.00150 -0.00007 0.00143 -3.14025 D3 3.14032 -0.00003 0.00179 0.00019 0.00197 -3.14090 D4 -0.00162 -0.00002 0.00272 0.00017 0.00289 0.00127 D5 -0.00052 0.00000 -0.00025 0.00001 -0.00023 -0.00076 D6 3.14094 0.00000 -0.00025 0.00009 -0.00016 3.14078 D7 -3.14043 0.00002 -0.00158 -0.00025 -0.00184 3.14092 D8 0.00103 0.00002 -0.00159 -0.00018 -0.00176 -0.00074 D9 2.10492 0.00007 -0.00207 0.00115 -0.00092 2.10400 D10 -0.02216 0.00004 -0.00084 0.00050 -0.00035 -0.02250 D11 -2.15287 0.00006 -0.00208 0.00063 -0.00145 -2.15432 D12 -1.03828 0.00005 -0.00079 0.00141 0.00061 -1.03767 D13 3.11783 0.00002 0.00044 0.00076 0.00119 3.11901 D14 0.98711 0.00003 -0.00080 0.00089 0.00008 0.98720 D15 0.00010 0.00001 -0.00034 0.00002 -0.00032 -0.00023 D16 -3.14158 0.00001 -0.00023 0.00001 -0.00022 3.14138 D17 -3.14112 0.00000 -0.00137 0.00003 -0.00133 3.14074 D18 0.00039 0.00000 -0.00125 0.00002 -0.00123 -0.00084 D19 -2.09960 -0.00005 -0.00464 -0.00180 -0.00644 -2.10603 D20 0.02453 -0.00001 -0.00312 -0.00075 -0.00388 0.02065 D21 2.15798 -0.00003 -0.00505 -0.00110 -0.00616 2.15182 D22 1.04163 -0.00005 -0.00366 -0.00181 -0.00547 1.03616 D23 -3.11743 -0.00001 -0.00214 -0.00076 -0.00291 -3.12034 D24 -0.98398 -0.00003 -0.00407 -0.00112 -0.00519 -0.98917 D25 -0.00018 0.00000 -0.00019 0.00006 -0.00013 -0.00031 D26 -3.14152 0.00000 -0.00012 -0.00006 -0.00018 3.14148 D27 3.14149 0.00000 -0.00031 0.00008 -0.00023 3.14126 D28 0.00016 0.00000 -0.00024 -0.00005 -0.00028 -0.00013 D29 -0.00008 0.00000 0.00051 -0.00011 0.00040 0.00032 D30 -3.14134 0.00000 0.00043 -0.00008 0.00035 -3.14099 D31 3.14125 0.00000 0.00044 0.00002 0.00046 -3.14148 D32 -0.00001 0.00000 0.00036 0.00005 0.00041 0.00040 D33 0.00044 0.00001 -0.00029 0.00007 -0.00022 0.00022 D34 -3.14102 0.00001 -0.00028 -0.00001 -0.00029 -3.14131 D35 -3.14149 0.00000 -0.00020 0.00004 -0.00017 3.14153 D36 0.00023 0.00000 -0.00020 -0.00004 -0.00024 0.00000 D37 0.03193 -0.00004 -0.00091 -0.00082 -0.00172 0.03020 D38 2.01987 0.00015 0.00034 -0.00003 0.00030 2.02017 D39 -1.96319 0.00008 0.00084 -0.00022 0.00062 -1.96257 D40 -2.08703 -0.00013 0.00049 -0.00122 -0.00073 -2.08777 D41 -0.09909 0.00006 0.00173 -0.00044 0.00129 -0.09780 D42 2.20103 -0.00001 0.00224 -0.00063 0.00161 2.20264 D43 2.15496 -0.00008 0.00071 -0.00096 -0.00024 2.15472 D44 -2.14028 0.00010 0.00196 -0.00017 0.00179 -2.13850 D45 0.15984 0.00003 0.00247 -0.00036 0.00211 0.16195 D46 -0.03273 0.00003 0.00224 0.00091 0.00315 -0.02958 D47 -2.02477 0.00010 0.00371 0.00046 0.00417 -2.02061 D48 1.95912 0.00007 0.00259 0.00081 0.00340 1.96252 D49 2.08325 0.00007 0.00440 0.00158 0.00599 2.08924 D50 0.09120 0.00015 0.00587 0.00114 0.00701 0.09821 D51 -2.20809 0.00011 0.00475 0.00149 0.00624 -2.20185 D52 -2.15817 0.00000 0.00402 0.00125 0.00526 -2.15291 D53 2.13297 0.00008 0.00549 0.00080 0.00629 2.13925 D54 -0.16632 0.00004 0.00437 0.00115 0.00552 -0.16080 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.010519 0.001800 NO RMS Displacement 0.002423 0.001200 NO Predicted change in Energy=-2.043212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.573845 -0.183191 0.021013 2 6 0 -4.155458 -0.212142 -0.017617 3 6 0 -3.431960 0.978289 -0.038064 4 6 0 -4.117991 2.201242 -0.020398 5 6 0 -5.512974 2.229718 0.016948 6 6 0 -6.248257 1.035779 0.037719 7 6 0 -6.241003 -1.516022 0.040944 8 6 0 -3.543204 -1.571121 -0.034240 9 1 0 -2.344064 0.961431 -0.067501 10 1 0 -3.554444 3.133446 -0.036223 11 1 0 -6.038087 3.184145 0.029891 12 1 0 -7.335953 1.063346 0.066571 13 1 0 -6.867877 -1.642526 0.948454 14 1 0 -2.871871 -1.725317 0.836278 15 16 0 -4.916883 -2.703046 -0.032255 16 8 0 -4.897378 -3.475215 1.190959 17 8 0 -4.967212 -3.399920 -1.298593 18 1 0 -6.955680 -1.629341 -0.800151 19 1 0 -2.882727 -1.711442 -0.914728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419208 0.000000 3 C 2.437252 1.393196 0.000000 4 C 2.794055 2.413676 1.402342 0.000000 5 C 2.413680 2.794052 2.428935 1.395774 0.000000 6 C 1.393198 2.437248 2.817904 2.428933 1.402341 7 C 1.490616 2.460291 3.757467 4.281237 3.815910 8 C 2.460265 1.490622 2.551839 3.815926 4.281237 9 H 3.427751 2.158914 1.088424 2.164756 3.414334 10 H 3.883470 3.399195 2.158636 1.089423 2.157636 11 H 3.399199 3.883467 3.415014 2.157637 1.089423 12 H 2.158925 3.427755 3.906321 3.414330 2.164749 13 H 2.159705 3.215044 4.432541 4.824427 4.206868 14 H 3.216127 2.160193 2.896146 4.207681 4.825872 15 S 2.604632 2.604724 3.969542 4.968944 4.968894 16 O 3.558624 3.557913 4.846819 5.856363 5.856921 17 O 3.529406 3.530123 4.807770 5.807578 5.807007 18 H 2.162205 3.234510 4.449396 4.830513 4.200165 19 H 3.233153 2.161609 2.881815 4.199381 4.828972 6 7 8 9 10 6 C 0.000000 7 C 2.551814 0.000000 8 C 3.757449 2.699409 0.000000 9 H 3.906318 4.619055 2.802295 0.000000 10 H 3.415011 5.370392 4.704581 2.486695 0.000000 11 H 2.158636 4.704559 5.370392 4.312279 2.485040 12 H 1.088427 2.802269 4.619039 4.994729 4.312272 13 H 2.895978 1.110201 3.467598 5.317672 5.895620 14 H 4.434111 3.468056 1.110075 2.883403 4.983448 15 S 3.969417 1.779797 1.779959 4.477614 5.993405 16 O 4.848083 2.639375 2.638271 5.271334 6.854477 17 O 4.806478 2.639313 2.640245 5.236208 6.802526 18 H 2.881899 1.109526 3.497857 5.340026 5.902215 19 H 4.447603 3.497073 1.109585 2.855206 4.969499 11 12 13 14 15 11 H 0.000000 12 H 2.486683 0.000000 13 H 4.982877 2.884191 0.000000 14 H 5.897288 5.319504 3.998438 0.000000 15 S 5.993328 4.477429 2.427523 2.427422 0.000000 16 O 6.855390 5.273465 2.701930 2.700115 1.446678 17 O 6.801585 5.234056 3.427853 3.428181 1.446299 18 H 4.969970 2.854186 1.750858 4.400524 2.428827 19 H 5.900456 5.337942 4.399729 1.751095 2.428956 16 17 18 19 16 O 0.000000 17 O 2.491670 0.000000 18 H 3.407107 2.708763 0.000000 19 H 3.406410 2.709868 4.075392 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 0.698486 -0.709571 -0.012025 2 6 0 0.698507 0.709637 -0.011377 3 6 0 1.903432 1.408966 -0.001862 4 6 0 3.112083 0.697880 0.007313 5 6 0 3.112060 -0.697893 0.007322 6 6 0 1.903389 -1.408938 -0.002227 7 6 0 -0.647648 -1.349671 -0.023522 8 6 0 -0.647651 1.349736 -0.020583 9 1 0 1.908795 2.497377 -0.001519 10 1 0 4.055576 1.242498 0.014658 11 1 0 4.055532 -1.242542 0.015052 12 1 0 1.908731 -2.497352 -0.001915 13 1 0 -0.781174 -1.997895 -0.914883 14 1 0 -0.782362 2.000539 -0.909725 15 16 0 -1.807594 -0.000106 0.006078 16 8 0 -2.571282 0.002417 -1.222601 17 8 0 -2.513520 -0.002286 1.268395 18 1 0 -0.781093 -2.039119 0.835490 19 1 0 -0.780022 2.036269 0.841004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268875 0.6759125 0.6000752 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 340.9542640959 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000437 0.000078 0.000020 Ang= 0.05 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) = -0.101632170313 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9971 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 0.000004505 -0.000019067 -0.000023878 2 6 -0.000008562 -0.000034784 0.000005208 3 6 0.000006900 0.000008339 0.000015811 4 6 0.000008257 0.000008115 0.000008419 5 6 -0.000007093 0.000008477 -0.000008586 6 6 -0.000008840 0.000008564 0.000024798 7 6 0.000195908 -0.000027647 0.000198254 8 6 -0.000268900 -0.000011501 0.000036584 9 1 0.000003436 -0.000001771 -0.000008581 10 1 -0.000002975 0.000000262 -0.000004724 11 1 0.000003177 -0.000000257 0.000004738 12 1 -0.000001645 -0.000002149 0.000005057 13 1 -0.000079873 -0.000058224 -0.000110976 14 1 0.000087213 -0.000037000 -0.000089953 15 16 0.000090483 0.000192398 0.000115133 16 8 -0.000071286 0.000039975 -0.000139635 17 8 0.000029160 -0.000087625 0.000104465 18 1 -0.000000978 0.000025284 -0.000085926 19 1 0.000021114 -0.000011388 -0.000046207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268900 RMS 0.000073768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142848 RMS 0.000036155 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -4.55D-06 DEPred=-2.04D-06 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 2.0876D+00 6.6767D-02 Trust test= 2.23D+00 RLast= 2.23D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00494 0.01497 0.01780 0.02084 0.02124 Eigenvalues --- 0.02134 0.02187 0.02210 0.02233 0.02488 Eigenvalues --- 0.04197 0.06519 0.07393 0.08046 0.08412 Eigenvalues --- 0.09331 0.09438 0.09899 0.11480 0.12077 Eigenvalues --- 0.12961 0.13598 0.15999 0.16000 0.16001 Eigenvalues --- 0.16031 0.22000 0.22660 0.23749 0.24119 Eigenvalues --- 0.24665 0.33654 0.33719 0.33804 0.33814 Eigenvalues --- 0.34188 0.35320 0.36465 0.36998 0.37239 Eigenvalues --- 0.37386 0.38189 0.41936 0.43623 0.46286 Eigenvalues --- 0.47666 0.49477 0.64889 0.66976 1.11319 Eigenvalues --- 2.42795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.52748567D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.19335 -1.65924 0.45207 0.10904 -0.09521 Iteration 1 RMS(Cart)= 0.00184806 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68191 -0.00004 0.00002 -0.00006 -0.00004 2.68187 R2 2.63276 0.00001 -0.00006 0.00006 0.00000 2.63276 R3 2.81686 -0.00003 0.00008 -0.00007 0.00001 2.81687 R4 2.63276 0.00002 -0.00003 0.00004 0.00000 2.63276 R5 2.81687 -0.00003 -0.00001 -0.00006 -0.00007 2.81680 R6 2.65004 0.00001 -0.00001 0.00003 0.00003 2.65007 R7 2.05682 0.00000 0.00008 -0.00005 0.00003 2.05686 R8 2.63763 0.00001 0.00005 -0.00006 -0.00002 2.63761 R9 2.05871 0.00000 0.00002 -0.00002 0.00001 2.05872 R10 2.65004 0.00001 0.00002 0.00002 0.00004 2.65008 R11 2.05871 0.00000 0.00001 -0.00001 0.00000 2.05871 R12 2.05683 0.00000 0.00004 -0.00003 0.00001 2.05684 R13 2.09798 -0.00004 -0.00026 0.00008 -0.00017 2.09780 R14 3.36333 -0.00010 -0.00084 -0.00001 -0.00085 3.36248 R15 2.09670 0.00006 0.00009 0.00014 0.00023 2.09693 R16 2.09774 -0.00001 -0.00038 0.00004 -0.00034 2.09740 R17 3.36363 -0.00014 -0.00060 -0.00007 -0.00067 3.36297 R18 2.09681 0.00005 0.00021 0.00020 0.00041 2.09722 R19 2.73383 -0.00014 -0.00028 -0.00002 -0.00029 2.73353 R20 2.73311 -0.00005 0.00028 -0.00001 0.00027 2.73338 A1 2.09667 0.00001 0.00010 -0.00003 0.00007 2.09674 A2 2.01467 -0.00003 -0.00014 -0.00003 -0.00017 2.01449 A3 2.17185 0.00002 0.00004 0.00007 0.00011 2.17196 A4 2.09668 0.00000 -0.00006 0.00002 -0.00004 2.09664 A5 2.01463 -0.00002 -0.00007 -0.00004 -0.00011 2.01451 A6 2.17188 0.00001 0.00014 0.00002 0.00015 2.17203 A7 2.08395 0.00000 0.00002 -0.00001 0.00001 2.08395 A8 2.10159 0.00000 -0.00003 0.00002 -0.00001 2.10158 A9 2.09765 0.00000 0.00002 -0.00001 0.00001 2.09765 A10 2.10256 0.00000 0.00001 0.00000 0.00001 2.10257 A11 2.08631 0.00000 -0.00008 0.00006 -0.00001 2.08630 A12 2.09431 0.00000 0.00007 -0.00006 0.00001 2.09432 A13 2.10256 0.00000 -0.00001 0.00000 0.00000 2.10256 A14 2.09431 0.00000 0.00006 -0.00005 0.00001 2.09432 A15 2.08631 0.00000 -0.00005 0.00005 0.00000 2.08631 A16 2.08395 0.00000 -0.00005 0.00001 -0.00004 2.08391 A17 2.10160 0.00000 0.00000 0.00001 0.00001 2.10161 A18 2.09763 0.00000 0.00005 -0.00002 0.00003 2.09766 A19 1.94501 0.00005 0.00003 0.00014 0.00017 1.94517 A20 1.83673 0.00002 0.00004 0.00010 0.00014 1.83687 A21 1.94925 -0.00004 0.00028 -0.00011 0.00017 1.94941 A22 1.95811 -0.00001 0.00036 0.00009 0.00046 1.95857 A23 1.81762 -0.00002 -0.00070 -0.00014 -0.00084 1.81678 A24 1.96051 0.00000 0.00002 -0.00008 -0.00007 1.96044 A25 1.94582 0.00000 0.00098 0.00003 0.00101 1.94683 A26 1.83669 0.00003 -0.00002 0.00011 0.00009 1.83678 A27 1.94833 0.00001 -0.00042 -0.00001 -0.00043 1.94791 A28 1.95791 0.00001 0.00134 0.00013 0.00146 1.95937 A29 1.81804 -0.00003 -0.00092 -0.00019 -0.00111 1.81693 A30 1.96042 -0.00002 -0.00093 -0.00007 -0.00100 1.95943 A31 1.72144 0.00000 0.00027 -0.00011 0.00016 1.72160 A32 1.90841 -0.00003 -0.00059 0.00004 -0.00055 1.90786 A33 1.90866 0.00004 0.00054 0.00010 0.00064 1.90931 A34 1.90706 0.00009 0.00221 -0.00009 0.00213 1.90919 A35 1.90953 -0.00002 -0.00142 -0.00011 -0.00153 1.90800 A36 2.07558 -0.00007 -0.00081 0.00012 -0.00069 2.07489 D1 0.00076 0.00000 -0.00030 0.00008 -0.00022 0.00054 D2 -3.14025 0.00000 0.00000 -0.00001 -0.00001 -3.14026 D3 -3.14090 -0.00002 0.00058 0.00002 0.00060 -3.14030 D4 0.00127 -0.00001 0.00088 -0.00006 0.00082 0.00208 D5 -0.00076 0.00000 0.00025 0.00002 0.00027 -0.00049 D6 3.14078 0.00000 0.00035 -0.00010 0.00025 3.14103 D7 3.14092 0.00001 -0.00072 0.00008 -0.00063 3.14028 D8 -0.00074 0.00001 -0.00061 -0.00004 -0.00065 -0.00139 D9 2.10400 0.00005 0.00115 0.00084 0.00199 2.10599 D10 -0.02250 0.00003 0.00067 0.00059 0.00126 -0.02125 D11 -2.15432 0.00003 0.00048 0.00068 0.00115 -2.15317 D12 -1.03767 0.00004 0.00208 0.00078 0.00286 -1.03481 D13 3.11901 0.00001 0.00160 0.00053 0.00212 3.12114 D14 0.98720 0.00002 0.00140 0.00062 0.00202 0.98921 D15 -0.00023 0.00001 0.00018 -0.00009 0.00009 -0.00013 D16 3.14138 0.00001 0.00029 -0.00005 0.00024 -3.14156 D17 3.14074 0.00000 -0.00015 0.00000 -0.00014 3.14059 D18 -0.00084 0.00000 -0.00004 0.00004 0.00001 -0.00083 D19 -2.10603 -0.00004 -0.00412 -0.00074 -0.00486 -2.11089 D20 0.02065 -0.00001 -0.00195 -0.00049 -0.00245 0.01820 D21 2.15182 -0.00001 -0.00333 -0.00051 -0.00385 2.14797 D22 1.03616 -0.00004 -0.00381 -0.00083 -0.00463 1.03153 D23 -3.12034 0.00000 -0.00164 -0.00058 -0.00223 -3.12257 D24 -0.98917 0.00000 -0.00302 -0.00060 -0.00362 -0.99279 D25 -0.00031 0.00000 -0.00002 0.00000 -0.00001 -0.00032 D26 3.14148 0.00000 -0.00009 0.00014 0.00005 3.14153 D27 3.14126 0.00000 -0.00012 -0.00004 -0.00016 3.14110 D28 -0.00013 0.00000 -0.00019 0.00010 -0.00010 -0.00023 D29 0.00032 0.00000 -0.00003 0.00009 0.00006 0.00038 D30 -3.14099 0.00000 -0.00009 0.00001 -0.00008 -3.14107 D31 -3.14148 -0.00001 0.00004 -0.00004 0.00000 -3.14148 D32 0.00040 0.00000 -0.00002 -0.00012 -0.00014 0.00026 D33 0.00022 0.00000 -0.00009 -0.00010 -0.00019 0.00003 D34 -3.14131 0.00000 -0.00019 0.00002 -0.00017 -3.14149 D35 3.14153 0.00000 -0.00003 -0.00002 -0.00005 3.14148 D36 0.00000 0.00000 -0.00013 0.00010 -0.00003 -0.00003 D37 0.03020 -0.00003 -0.00160 -0.00076 -0.00236 0.02784 D38 2.02017 0.00006 0.00079 -0.00090 -0.00011 2.02006 D39 -1.96257 -0.00001 -0.00032 -0.00062 -0.00095 -1.96352 D40 -2.08777 -0.00009 -0.00186 -0.00105 -0.00291 -2.09068 D41 -0.09780 0.00000 0.00052 -0.00118 -0.00066 -0.09846 D42 2.20264 -0.00008 -0.00059 -0.00091 -0.00150 2.20114 D43 2.15472 -0.00006 -0.00123 -0.00088 -0.00211 2.15262 D44 -2.13850 0.00003 0.00115 -0.00101 0.00014 -2.13835 D45 0.16195 -0.00005 0.00004 -0.00074 -0.00069 0.16125 D46 -0.02958 0.00002 0.00203 0.00073 0.00276 -0.02682 D47 -2.02061 0.00002 0.00185 0.00076 0.00261 -2.01799 D48 1.96252 0.00006 0.00230 0.00076 0.00306 1.96558 D49 2.08924 0.00004 0.00398 0.00091 0.00489 2.09413 D50 0.09821 0.00004 0.00380 0.00094 0.00474 0.10295 D51 -2.20185 0.00008 0.00424 0.00094 0.00518 -2.19667 D52 -2.15291 0.00000 0.00309 0.00071 0.00380 -2.14911 D53 2.13925 0.00000 0.00291 0.00074 0.00365 2.14290 D54 -0.16080 0.00004 0.00335 0.00074 0.00409 -0.15672 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007383 0.001800 NO RMS Displacement 0.001848 0.001200 NO Predicted change in Energy=-8.510507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.573816 -0.183109 0.020318 2 6 0 -4.155439 -0.212077 -0.017825 3 6 0 -3.431949 0.978375 -0.037489 4 6 0 -4.117997 2.201327 -0.019413 5 6 0 -5.512982 2.229790 0.017550 6 6 0 -6.248278 1.035825 0.037594 7 6 0 -6.240763 -1.516055 0.040230 8 6 0 -3.543390 -1.571100 -0.035113 9 1 0 -2.344032 0.961529 -0.066777 10 1 0 -3.554436 3.133536 -0.034674 11 1 0 -6.038100 3.184207 0.030893 12 1 0 -7.335982 1.063347 0.066311 13 1 0 -6.869530 -1.641890 0.946410 14 1 0 -2.868414 -1.725202 0.832371 15 16 0 -4.916817 -2.702769 -0.030153 16 8 0 -4.899595 -3.473452 1.193847 17 8 0 -4.965293 -3.402026 -1.295411 18 1 0 -6.954384 -1.630252 -0.801802 19 1 0 -2.885672 -1.711892 -0.917863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419186 0.000000 3 C 2.437208 1.393198 0.000000 4 C 2.794016 2.413695 1.402356 0.000000 5 C 2.413668 2.794081 2.428944 1.395765 0.000000 6 C 1.393196 2.437274 2.817915 2.428938 1.402361 7 C 1.490624 2.460143 3.757347 4.281194 3.815958 8 C 2.460127 1.490586 2.551911 3.815970 4.281219 9 H 3.427724 2.158922 1.088441 2.164786 3.414359 10 H 3.883434 3.399208 2.158641 1.089425 2.157634 11 H 3.399190 3.883495 3.415025 2.157632 1.089421 12 H 2.158934 3.427775 3.906337 3.414348 2.164785 13 H 2.159760 3.215650 4.432924 4.824320 4.206294 14 H 3.218180 2.160744 2.895437 4.207687 4.826970 15 S 2.604396 2.604495 3.969346 4.968741 4.968685 16 O 3.557823 3.557876 4.846539 5.855426 5.855501 17 O 3.530279 3.530420 4.808474 5.808928 5.808716 18 H 2.162422 3.234182 4.449344 4.830965 4.201060 19 H 3.231638 2.161440 2.882883 4.199896 4.828521 6 7 8 9 10 6 C 0.000000 7 C 2.551892 0.000000 8 C 3.757361 2.698986 0.000000 9 H 3.906347 4.618916 2.802440 0.000000 10 H 3.415025 5.370350 4.704650 2.486710 0.000000 11 H 2.158650 4.704639 5.370371 4.312305 2.485045 12 H 1.088431 2.802410 4.618913 4.994762 4.312304 13 H 2.895178 1.110111 3.468661 5.318315 5.895513 14 H 4.436036 3.470441 1.109895 2.881313 4.982944 15 S 3.969188 1.779347 1.779607 4.477459 5.993209 16 O 4.846591 2.638364 2.639807 5.271540 6.853540 17 O 4.808063 2.639630 2.638645 5.236522 6.803936 18 H 2.882904 1.109646 3.496597 5.339750 5.902695 19 H 4.446343 3.494700 1.109803 2.857429 4.970457 11 12 13 14 15 11 H 0.000000 12 H 2.486725 0.000000 13 H 4.982034 2.882787 0.000000 14 H 5.898438 5.321843 4.003608 0.000000 15 S 5.993120 4.477197 2.427392 2.428073 0.000000 16 O 6.853691 5.271609 2.701201 2.704207 1.446522 17 O 6.803563 5.235839 3.427822 3.425799 1.446440 18 H 4.971114 2.855646 1.750308 4.401668 2.428459 19 H 5.899977 5.336274 4.399039 1.750369 2.428048 16 17 18 19 16 O 0.000000 17 O 2.491150 0.000000 18 H 3.406194 2.709117 0.000000 19 H 3.408563 2.706274 4.071186 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 0.698489 -0.709523 -0.010301 2 6 0 0.698542 0.709662 -0.010928 3 6 0 1.903517 1.408929 -0.002892 4 6 0 3.112149 0.697781 0.005956 5 6 0 3.112067 -0.697983 0.007123 6 6 0 1.903338 -1.408986 -0.000995 7 6 0 -0.647778 -1.349372 -0.021085 8 6 0 -0.647651 1.349614 -0.019472 9 1 0 1.908928 2.497357 -0.003305 10 1 0 4.055669 1.242371 0.012193 11 1 0 4.055516 -1.242673 0.014512 12 1 0 1.908602 -2.497404 0.000054 13 1 0 -0.780932 -1.999956 -0.910667 14 1 0 -0.782419 2.003649 -0.906007 15 16 0 -1.807350 -0.000011 0.005257 16 8 0 -2.569910 -0.000479 -1.223941 17 8 0 -2.515289 0.000403 1.266609 18 1 0 -0.781886 -2.037240 0.839244 19 1 0 -0.780320 2.033943 0.844099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273443 0.6759242 0.6000732 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 340.9591090631 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000462 0.000082 0.000008 Ang= 0.05 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) = -0.101634469410 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9971 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 -0.000031597 -0.000018931 0.000037562 2 6 0.000015217 -0.000001453 0.000017863 3 6 0.000016452 0.000005028 0.000003481 4 6 0.000019726 -0.000002174 -0.000000720 5 6 -0.000020163 -0.000005376 0.000000340 6 6 -0.000000192 0.000012099 0.000006498 7 6 0.000021870 0.000088424 0.000068404 8 6 -0.000091813 0.000011470 -0.000010147 9 1 -0.000005654 0.000000510 0.000000122 10 1 -0.000003506 -0.000000776 -0.000001705 11 1 0.000002266 0.000000096 0.000002335 12 1 0.000002529 -0.000000857 0.000002811 13 1 -0.000077942 -0.000064201 -0.000038878 14 1 0.000036053 -0.000019999 0.000002579 15 16 0.000055101 -0.000062377 -0.000101625 16 8 0.000056607 0.000045251 0.000017442 17 8 -0.000040740 -0.000053548 0.000116938 18 1 0.000033114 0.000055030 -0.000084841 19 1 0.000012673 0.000011784 -0.000038459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116938 RMS 0.000040586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076306 RMS 0.000022852 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -2.30D-06 DEPred=-8.51D-07 R= 2.70D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 2.0876D+00 5.1107D-02 Trust test= 2.70D+00 RLast= 1.70D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00422 0.01075 0.01774 0.01975 0.02088 Eigenvalues --- 0.02125 0.02134 0.02187 0.02209 0.02245 Eigenvalues --- 0.03842 0.06939 0.07555 0.08039 0.08487 Eigenvalues --- 0.09310 0.09759 0.09902 0.10108 0.12117 Eigenvalues --- 0.13304 0.14584 0.16000 0.16000 0.16009 Eigenvalues --- 0.16084 0.22000 0.22670 0.23316 0.24109 Eigenvalues --- 0.24694 0.33654 0.33726 0.33795 0.33809 Eigenvalues --- 0.34491 0.35326 0.36502 0.37073 0.37244 Eigenvalues --- 0.37390 0.38284 0.41937 0.44433 0.46313 Eigenvalues --- 0.47666 0.51007 0.64499 0.67383 1.11537 Eigenvalues --- 2.42198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.12377362D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.92717 -1.38660 0.61015 -0.17039 0.01967 Iteration 1 RMS(Cart)= 0.00168294 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68187 0.00001 -0.00007 0.00011 0.00003 2.68191 R2 2.63276 0.00000 0.00000 -0.00001 -0.00001 2.63275 R3 2.81687 -0.00002 -0.00005 -0.00001 -0.00006 2.81681 R4 2.63276 0.00001 0.00000 0.00001 0.00001 2.63277 R5 2.81680 -0.00001 -0.00007 0.00000 -0.00007 2.81673 R6 2.65007 0.00000 0.00001 -0.00001 -0.00001 2.65006 R7 2.05686 -0.00001 0.00000 -0.00001 -0.00001 2.05684 R8 2.63761 0.00002 -0.00005 0.00010 0.00004 2.63766 R9 2.05872 0.00000 -0.00002 0.00001 0.00000 2.05871 R10 2.65008 0.00000 0.00001 -0.00001 -0.00001 2.65007 R11 2.05871 0.00000 -0.00002 0.00001 0.00000 2.05870 R12 2.05684 0.00000 -0.00001 -0.00001 -0.00001 2.05683 R13 2.09780 0.00002 -0.00003 0.00001 -0.00002 2.09778 R14 3.36248 0.00008 -0.00046 0.00004 -0.00042 3.36205 R15 2.09693 0.00004 0.00020 0.00005 0.00025 2.09718 R16 2.09740 0.00003 -0.00013 0.00002 -0.00012 2.09728 R17 3.36297 -0.00002 -0.00042 -0.00001 -0.00042 3.36255 R18 2.09722 0.00004 0.00033 0.00004 0.00037 2.09760 R19 2.73353 -0.00001 -0.00018 0.00001 -0.00017 2.73336 R20 2.73338 -0.00008 0.00016 -0.00004 0.00011 2.73349 A1 2.09674 0.00000 0.00002 0.00000 0.00002 2.09676 A2 2.01449 -0.00001 -0.00015 0.00001 -0.00013 2.01436 A3 2.17196 0.00001 0.00012 -0.00001 0.00011 2.17207 A4 2.09664 0.00001 0.00000 0.00002 0.00002 2.09666 A5 2.01451 0.00000 -0.00010 -0.00001 -0.00011 2.01440 A6 2.17203 0.00000 0.00009 -0.00001 0.00009 2.17212 A7 2.08395 -0.00001 -0.00001 -0.00003 -0.00004 2.08392 A8 2.10158 0.00000 0.00001 0.00001 0.00002 2.10160 A9 2.09765 0.00000 0.00000 0.00001 0.00002 2.09767 A10 2.10257 0.00000 0.00001 0.00001 0.00002 2.10259 A11 2.08630 0.00000 0.00002 -0.00002 0.00000 2.08629 A12 2.09432 0.00000 -0.00003 0.00001 -0.00001 2.09430 A13 2.10256 0.00000 0.00001 0.00002 0.00002 2.10258 A14 2.09432 0.00000 -0.00002 0.00001 -0.00001 2.09431 A15 2.08631 0.00000 0.00002 -0.00003 -0.00001 2.08630 A16 2.08391 0.00000 -0.00002 -0.00002 -0.00004 2.08387 A17 2.10161 0.00000 0.00001 0.00000 0.00001 2.10163 A18 2.09766 0.00000 0.00001 0.00001 0.00002 2.09768 A19 1.94517 0.00001 0.00014 0.00013 0.00027 1.94544 A20 1.83687 0.00001 0.00018 -0.00001 0.00017 1.83704 A21 1.94941 -0.00002 -0.00003 -0.00006 -0.00009 1.94932 A22 1.95857 -0.00001 0.00028 0.00002 0.00029 1.95886 A23 1.81678 0.00000 -0.00047 -0.00007 -0.00053 1.81624 A24 1.96044 0.00000 -0.00010 0.00000 -0.00010 1.96034 A25 1.94683 -0.00001 0.00045 0.00007 0.00052 1.94735 A26 1.83678 0.00003 0.00016 0.00000 0.00016 1.83694 A27 1.94791 -0.00001 -0.00024 0.00001 -0.00023 1.94768 A28 1.95937 -0.00001 0.00080 -0.00002 0.00079 1.96016 A29 1.81693 0.00000 -0.00064 -0.00008 -0.00072 1.81621 A30 1.95943 0.00000 -0.00053 0.00002 -0.00050 1.95892 A31 1.72160 -0.00003 -0.00003 0.00004 0.00001 1.72161 A32 1.90786 0.00003 -0.00009 0.00000 -0.00009 1.90777 A33 1.90931 0.00000 0.00038 -0.00008 0.00030 1.90961 A34 1.90919 -0.00002 0.00107 -0.00009 0.00098 1.91017 A35 1.90800 0.00004 -0.00066 0.00005 -0.00061 1.90739 A36 2.07489 -0.00003 -0.00056 0.00007 -0.00049 2.07440 D1 0.00054 0.00000 -0.00013 -0.00001 -0.00014 0.00040 D2 -3.14026 0.00000 -0.00007 -0.00004 -0.00011 -3.14037 D3 -3.14030 0.00000 0.00025 -0.00005 0.00020 -3.14010 D4 0.00208 0.00000 0.00030 -0.00007 0.00023 0.00232 D5 -0.00049 0.00000 0.00017 -0.00006 0.00011 -0.00037 D6 3.14103 0.00000 0.00012 0.00006 0.00018 3.14121 D7 3.14028 0.00000 -0.00024 -0.00002 -0.00026 3.14002 D8 -0.00139 0.00000 -0.00029 0.00009 -0.00020 -0.00158 D9 2.10599 0.00002 0.00146 0.00084 0.00231 2.10830 D10 -0.02125 0.00002 0.00093 0.00076 0.00170 -0.01955 D11 -2.15317 0.00001 0.00095 0.00080 0.00176 -2.15141 D12 -1.03481 0.00001 0.00186 0.00081 0.00267 -1.03215 D13 3.12114 0.00001 0.00133 0.00073 0.00206 3.12319 D14 0.98921 0.00001 0.00135 0.00077 0.00211 0.99133 D15 -0.00013 0.00000 0.00004 0.00002 0.00006 -0.00008 D16 -3.14156 0.00000 0.00014 -0.00008 0.00007 -3.14149 D17 3.14059 0.00000 -0.00002 0.00004 0.00002 3.14062 D18 -0.00083 0.00000 0.00008 -0.00005 0.00003 -0.00080 D19 -2.11089 -0.00001 -0.00271 -0.00068 -0.00339 -2.11428 D20 0.01820 -0.00002 -0.00138 -0.00066 -0.00204 0.01616 D21 2.14797 0.00000 -0.00206 -0.00062 -0.00268 2.14530 D22 1.03153 -0.00001 -0.00265 -0.00070 -0.00336 1.02817 D23 -3.12257 -0.00001 -0.00132 -0.00068 -0.00200 -3.12457 D24 -0.99279 0.00000 -0.00199 -0.00065 -0.00264 -0.99544 D25 -0.00032 0.00000 0.00000 0.00005 0.00005 -0.00027 D26 3.14153 0.00000 0.00009 -0.00009 0.00000 3.14153 D27 3.14110 0.00000 -0.00010 0.00014 0.00004 3.14115 D28 -0.00023 0.00000 -0.00001 0.00000 -0.00001 -0.00023 D29 0.00038 0.00000 0.00005 -0.00013 -0.00008 0.00030 D30 -3.14107 0.00000 -0.00007 -0.00006 -0.00013 -3.14120 D31 -3.14148 0.00000 -0.00005 0.00002 -0.00003 -3.14150 D32 0.00026 0.00000 -0.00017 0.00009 -0.00008 0.00018 D33 0.00003 0.00000 -0.00013 0.00013 0.00000 0.00003 D34 -3.14149 0.00000 -0.00008 0.00001 -0.00007 -3.14156 D35 3.14148 0.00000 -0.00002 0.00006 0.00005 3.14153 D36 -0.00003 0.00000 0.00003 -0.00005 -0.00002 -0.00005 D37 0.02784 -0.00002 -0.00153 -0.00100 -0.00253 0.02532 D38 2.02006 -0.00005 -0.00039 -0.00108 -0.00147 2.01859 D39 -1.96352 -0.00006 -0.00090 -0.00105 -0.00195 -1.96547 D40 -2.09068 -0.00004 -0.00197 -0.00115 -0.00313 -2.09380 D41 -0.09846 -0.00007 -0.00083 -0.00124 -0.00207 -0.10053 D42 2.20114 -0.00007 -0.00135 -0.00120 -0.00255 2.19859 D43 2.15262 -0.00003 -0.00150 -0.00108 -0.00258 2.15004 D44 -2.13835 -0.00006 -0.00036 -0.00117 -0.00153 -2.13988 D45 0.16125 -0.00007 -0.00088 -0.00113 -0.00201 0.15925 D46 -0.02682 0.00002 0.00168 0.00096 0.00264 -0.02417 D47 -2.01799 0.00001 0.00145 0.00098 0.00243 -2.01557 D48 1.96558 0.00002 0.00187 0.00092 0.00279 1.96836 D49 2.09413 0.00002 0.00279 0.00104 0.00383 2.09796 D50 0.10295 0.00001 0.00256 0.00106 0.00362 0.10656 D51 -2.19667 0.00003 0.00298 0.00099 0.00397 -2.19269 D52 -2.14911 0.00002 0.00217 0.00094 0.00310 -2.14601 D53 2.14290 0.00000 0.00194 0.00095 0.00289 2.14579 D54 -0.15672 0.00002 0.00236 0.00089 0.00325 -0.15347 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006066 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-6.678896D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.573850 -0.183036 0.019776 2 6 0 -4.155450 -0.212008 -0.018195 3 6 0 -3.431914 0.978431 -0.037213 4 6 0 -4.117967 2.201368 -0.018588 5 6 0 -5.512977 2.229832 0.018338 6 6 0 -6.248314 1.035884 0.037700 7 6 0 -6.240622 -1.516042 0.039248 8 6 0 -3.543581 -1.571063 -0.036074 9 1 0 -2.344002 0.961584 -0.066427 10 1 0 -3.554406 3.133583 -0.033342 11 1 0 -6.038065 3.184255 0.032233 12 1 0 -7.336010 1.063403 0.066458 13 1 0 -6.871423 -1.641549 0.944046 14 1 0 -2.865977 -1.724969 0.829314 15 16 0 -4.916757 -2.702670 -0.028361 16 8 0 -4.900423 -3.471278 1.196847 17 8 0 -4.964417 -3.404666 -1.292202 18 1 0 -6.952860 -1.630704 -0.804064 19 1 0 -2.887852 -1.712242 -0.920489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419204 0.000000 3 C 2.437241 1.393201 0.000000 4 C 2.794002 2.413667 1.402352 0.000000 5 C 2.413635 2.794064 2.428973 1.395788 0.000000 6 C 1.393193 2.437301 2.817981 2.428971 1.402358 7 C 1.490594 2.460031 3.757271 4.281139 3.815950 8 C 2.460027 1.490549 2.551939 3.815949 4.281154 9 H 3.427755 2.158932 1.088435 2.164788 3.414387 10 H 3.883418 3.399185 2.158634 1.089423 2.157646 11 H 3.399161 3.883476 3.415041 2.157644 1.089420 12 H 2.158934 3.427799 3.906397 3.414381 2.164792 13 H 2.159915 3.216521 4.433665 4.824541 4.205936 14 H 3.219548 2.161033 2.894740 4.207438 4.827498 15 S 2.604351 2.604437 3.969300 4.968677 4.968625 16 O 3.556900 3.557268 4.845548 5.853925 5.853781 17 O 3.531515 3.531372 4.809896 5.810868 5.810851 18 H 2.162435 3.233542 4.448899 4.830980 4.201589 19 H 3.230658 2.161397 2.883730 4.200351 4.828314 6 7 8 9 10 6 C 0.000000 7 C 2.551938 0.000000 8 C 3.757285 2.698654 0.000000 9 H 3.906407 4.618815 2.802538 0.000000 10 H 3.415044 5.370293 4.704660 2.486715 0.000000 11 H 2.158642 4.704665 5.370305 4.312320 2.485041 12 H 1.088425 2.802526 4.618814 4.994815 4.312324 13 H 2.894542 1.110099 3.469889 5.319295 5.895742 14 H 4.437247 3.472187 1.109833 2.879649 4.982332 15 S 3.969155 1.779122 1.779383 4.477419 5.993152 16 O 4.845094 2.638013 2.640441 5.270808 6.851957 17 O 4.809939 2.639765 2.637940 5.237675 6.805994 18 H 2.883686 1.109777 3.495218 5.339068 5.902706 19 H 4.445562 3.492944 1.110000 2.859115 4.971252 11 12 13 14 15 11 H 0.000000 12 H 2.486734 0.000000 13 H 4.981393 2.881453 0.000000 14 H 5.898980 5.323360 4.007957 0.000000 15 S 5.993070 4.477174 2.427400 2.428416 0.000000 16 O 6.851764 5.270028 2.701232 2.706224 1.446430 17 O 6.805933 5.237752 3.427252 3.424275 1.446501 18 H 4.971929 2.857066 1.750040 4.402207 2.428280 19 H 5.899763 5.335202 4.398900 1.749985 2.427611 16 17 18 19 16 O 0.000000 17 O 2.490762 0.000000 18 H 3.406443 2.709082 0.000000 19 H 3.409950 2.704550 4.067492 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 0.698545 -0.709541 -0.008969 2 6 0 0.698605 0.709663 -0.010137 3 6 0 1.903577 1.408951 -0.003182 4 6 0 3.112195 0.697779 0.005050 5 6 0 3.112103 -0.698008 0.006617 6 6 0 1.903381 -1.409029 -0.000381 7 6 0 -0.647788 -1.349196 -0.018871 8 6 0 -0.647626 1.349458 -0.017971 9 1 0 1.908996 2.497373 -0.003952 10 1 0 4.055729 1.242350 0.010441 11 1 0 4.055560 -1.242689 0.013399 12 1 0 1.908634 -2.497440 0.000910 13 1 0 -0.780855 -2.002010 -0.906816 14 1 0 -0.782336 2.005944 -0.902623 15 16 0 -1.807245 0.000021 0.004592 16 8 0 -2.567998 -0.001725 -1.225616 17 8 0 -2.517634 0.001600 1.264635 18 1 0 -0.782165 -2.035412 0.842904 19 1 0 -0.780547 2.032078 0.847167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276465 0.6759106 0.6000527 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 340.9603198450 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000205 0.000108 0.000002 Ang= 0.03 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) = -0.101635853654 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9971 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 -0.000010115 -0.000015271 0.000065716 2 6 0.000002333 0.000011521 0.000024655 3 6 0.000006649 -0.000002596 -0.000000427 4 6 -0.000001124 0.000000780 0.000001559 5 6 -0.000000474 -0.000002574 -0.000002336 6 6 0.000006809 0.000007255 0.000004276 7 6 -0.000119053 0.000119170 -0.000004288 8 6 0.000059956 0.000015622 -0.000065792 9 1 -0.000004039 0.000000327 0.000001725 10 1 -0.000003856 0.000000242 -0.000001340 11 1 0.000002776 0.000001015 0.000000381 12 1 0.000000432 -0.000000079 0.000000404 13 1 -0.000055344 -0.000057795 -0.000015098 14 1 -0.000003106 -0.000011227 0.000044826 15 16 0.000036883 -0.000182625 -0.000195771 16 8 0.000106131 0.000047091 0.000113131 17 8 -0.000072536 -0.000027849 0.000099263 18 1 0.000065177 0.000066525 -0.000063681 19 1 -0.000017497 0.000030466 -0.000007203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195771 RMS 0.000056225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156211 RMS 0.000030922 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -1.38D-06 DEPred=-6.68D-07 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 2.0876D+00 4.4062D-02 Trust test= 2.07D+00 RLast= 1.47D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00253 0.00720 0.01758 0.01836 0.02086 Eigenvalues --- 0.02125 0.02134 0.02187 0.02210 0.02242 Eigenvalues --- 0.03635 0.06924 0.07517 0.08035 0.08232 Eigenvalues --- 0.08509 0.09447 0.09904 0.10554 0.12152 Eigenvalues --- 0.13467 0.15799 0.16000 0.16000 0.16012 Eigenvalues --- 0.16689 0.22000 0.22384 0.22719 0.24107 Eigenvalues --- 0.24672 0.33654 0.33729 0.33804 0.33865 Eigenvalues --- 0.35049 0.35354 0.36645 0.37024 0.37247 Eigenvalues --- 0.37460 0.37988 0.41937 0.44644 0.46331 Eigenvalues --- 0.47667 0.54528 0.65773 0.68729 1.11085 Eigenvalues --- 2.42793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.26033924D-07. DidBck=F Rises=F RFO-DIIS coefs: 5.69609 -6.97670 2.64939 -0.42077 0.05199 Iteration 1 RMS(Cart)= 0.00527840 RMS(Int)= 0.00001431 Iteration 2 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68191 0.00001 0.00028 -0.00028 0.00000 2.68191 R2 2.63275 0.00000 -0.00003 0.00008 0.00004 2.63279 R3 2.81681 -0.00001 -0.00023 0.00007 -0.00016 2.81665 R4 2.63277 0.00000 0.00001 0.00002 0.00003 2.63280 R5 2.81673 0.00001 -0.00017 0.00002 -0.00015 2.81658 R6 2.65006 0.00000 -0.00009 0.00010 0.00001 2.65007 R7 2.05684 0.00000 -0.00011 0.00006 -0.00005 2.05680 R8 2.63766 -0.00001 0.00025 -0.00026 0.00000 2.63766 R9 2.05871 0.00000 -0.00001 0.00000 -0.00001 2.05870 R10 2.65007 0.00000 -0.00009 0.00009 0.00000 2.65007 R11 2.05870 0.00000 0.00001 -0.00001 0.00000 2.05870 R12 2.05683 0.00000 -0.00007 0.00005 -0.00002 2.05681 R13 2.09778 0.00003 0.00019 -0.00019 -0.00001 2.09778 R14 3.36205 0.00016 -0.00033 0.00008 -0.00026 3.36180 R15 2.09718 0.00000 0.00060 -0.00013 0.00048 2.09765 R16 2.09728 0.00003 0.00003 -0.00004 -0.00002 2.09727 R17 3.36255 0.00005 -0.00058 0.00002 -0.00057 3.36198 R18 2.09760 -0.00001 0.00084 -0.00027 0.00057 2.09817 R19 2.73336 0.00007 -0.00021 0.00003 -0.00018 2.73318 R20 2.73349 -0.00007 0.00001 0.00003 0.00004 2.73353 A1 2.09676 -0.00001 -0.00002 -0.00002 -0.00004 2.09672 A2 2.01436 0.00001 -0.00020 0.00007 -0.00013 2.01422 A3 2.17207 0.00000 0.00022 -0.00005 0.00018 2.17224 A4 2.09666 0.00000 0.00013 -0.00008 0.00005 2.09671 A5 2.01440 0.00001 -0.00023 0.00009 -0.00015 2.01426 A6 2.17212 -0.00001 0.00009 0.00000 0.00009 2.17221 A7 2.08392 0.00000 -0.00017 0.00014 -0.00004 2.08388 A8 2.10160 0.00000 0.00011 -0.00010 0.00001 2.10161 A9 2.09767 0.00000 0.00006 -0.00004 0.00003 2.09770 A10 2.10259 0.00000 0.00006 -0.00005 0.00001 2.10260 A11 2.08629 0.00000 -0.00001 0.00009 0.00008 2.08637 A12 2.09430 0.00000 -0.00005 -0.00004 -0.00009 2.09422 A13 2.10258 0.00000 0.00010 -0.00008 0.00002 2.10259 A14 2.09431 0.00000 -0.00005 -0.00003 -0.00008 2.09422 A15 2.08630 0.00000 -0.00005 0.00011 0.00007 2.08637 A16 2.08387 0.00000 -0.00010 0.00010 0.00000 2.08388 A17 2.10163 0.00000 0.00004 -0.00005 -0.00002 2.10161 A18 2.09768 0.00000 0.00006 -0.00005 0.00001 2.09770 A19 1.94544 0.00000 0.00078 0.00014 0.00093 1.94636 A20 1.83704 0.00000 0.00037 -0.00009 0.00028 1.83732 A21 1.94932 0.00000 -0.00051 -0.00008 -0.00059 1.94874 A22 1.95886 -0.00001 0.00040 0.00006 0.00047 1.95933 A23 1.81624 0.00001 -0.00085 0.00009 -0.00076 1.81548 A24 1.96034 0.00001 -0.00019 -0.00012 -0.00031 1.96004 A25 1.94735 -0.00001 0.00068 -0.00004 0.00065 1.94799 A26 1.83694 0.00002 0.00042 -0.00007 0.00035 1.83729 A27 1.94768 -0.00002 -0.00031 0.00005 -0.00026 1.94742 A28 1.96016 -0.00003 0.00085 -0.00016 0.00069 1.96085 A29 1.81621 0.00002 -0.00115 0.00010 -0.00106 1.81516 A30 1.95892 0.00002 -0.00048 0.00012 -0.00036 1.95857 A31 1.72161 -0.00004 -0.00013 0.00004 -0.00010 1.72151 A32 1.90777 0.00005 0.00029 -0.00003 0.00026 1.90803 A33 1.90961 -0.00002 0.00018 -0.00014 0.00004 1.90965 A34 1.91017 -0.00007 0.00050 0.00000 0.00051 1.91067 A35 1.90739 0.00007 -0.00018 0.00003 -0.00015 1.90724 A36 2.07440 0.00001 -0.00058 0.00009 -0.00048 2.07391 D1 0.00040 0.00000 -0.00010 -0.00006 -0.00016 0.00024 D2 -3.14037 0.00001 -0.00022 -0.00014 -0.00036 -3.14073 D3 -3.14010 0.00000 0.00005 -0.00023 -0.00018 -3.14028 D4 0.00232 0.00001 -0.00006 -0.00032 -0.00038 0.00193 D5 -0.00037 0.00000 -0.00009 0.00035 0.00026 -0.00011 D6 3.14121 0.00000 0.00029 -0.00015 0.00014 3.14135 D7 3.14002 0.00000 -0.00026 0.00054 0.00029 3.14031 D8 -0.00158 0.00000 0.00012 0.00004 0.00016 -0.00142 D9 2.10830 0.00000 0.00631 0.00139 0.00770 2.11599 D10 -0.01955 0.00001 0.00514 0.00129 0.00643 -0.01312 D11 -2.15141 0.00001 0.00542 0.00154 0.00696 -2.14445 D12 -1.03215 0.00000 0.00647 0.00120 0.00768 -1.02447 D13 3.12319 0.00001 0.00530 0.00111 0.00641 3.12960 D14 0.99133 0.00001 0.00558 0.00136 0.00694 0.99827 D15 -0.00008 0.00000 0.00002 -0.00006 -0.00004 -0.00011 D16 -3.14149 0.00000 -0.00024 0.00028 0.00003 -3.14146 D17 3.14062 -0.00001 0.00015 0.00003 0.00018 3.14080 D18 -0.00080 0.00000 -0.00012 0.00037 0.00026 -0.00055 D19 -2.11428 0.00001 -0.00674 -0.00056 -0.00730 -2.12158 D20 0.01616 -0.00002 -0.00504 -0.00082 -0.00587 0.01030 D21 2.14530 0.00000 -0.00554 -0.00069 -0.00623 2.13907 D22 1.02817 0.00001 -0.00687 -0.00065 -0.00752 1.02066 D23 -3.12457 -0.00002 -0.00517 -0.00091 -0.00608 -3.13065 D24 -0.99544 0.00001 -0.00566 -0.00078 -0.00644 -1.00188 D25 -0.00027 0.00000 0.00024 -0.00011 0.00013 -0.00014 D26 3.14153 0.00000 -0.00017 0.00039 0.00022 -3.14143 D27 3.14115 0.00000 0.00051 -0.00045 0.00006 3.14121 D28 -0.00023 0.00000 0.00010 0.00005 0.00015 -0.00009 D29 0.00030 0.00000 -0.00044 0.00041 -0.00003 0.00027 D30 -3.14120 0.00000 -0.00037 0.00018 -0.00019 -3.14140 D31 -3.14150 0.00000 -0.00002 -0.00009 -0.00012 3.14156 D32 0.00018 0.00000 0.00005 -0.00033 -0.00028 -0.00010 D33 0.00003 0.00000 0.00035 -0.00052 -0.00017 -0.00014 D34 -3.14156 0.00000 -0.00002 -0.00003 -0.00005 3.14158 D35 3.14153 0.00000 0.00029 -0.00029 -0.00001 3.14152 D36 -0.00005 0.00000 -0.00009 0.00021 0.00011 0.00006 D37 0.02532 -0.00002 -0.00707 -0.00154 -0.00862 0.01670 D38 2.01859 -0.00010 -0.00648 -0.00153 -0.00802 2.01057 D39 -1.96547 -0.00007 -0.00687 -0.00155 -0.00842 -1.97389 D40 -2.09380 -0.00001 -0.00850 -0.00170 -0.01019 -2.10400 D41 -0.10053 -0.00009 -0.00790 -0.00169 -0.00959 -0.11013 D42 2.19859 -0.00006 -0.00830 -0.00170 -0.00999 2.18860 D43 2.15004 -0.00002 -0.00756 -0.00177 -0.00933 2.14070 D44 -2.13988 -0.00010 -0.00697 -0.00176 -0.00873 -2.14861 D45 0.15925 -0.00007 -0.00736 -0.00178 -0.00913 0.15011 D46 -0.02417 0.00002 0.00704 0.00138 0.00843 -0.01575 D47 -2.01557 0.00001 0.00662 0.00140 0.00802 -2.00755 D48 1.96836 0.00000 0.00713 0.00125 0.00838 1.97674 D49 2.09796 0.00001 0.00864 0.00120 0.00984 2.10780 D50 0.10656 -0.00001 0.00822 0.00121 0.00943 0.11600 D51 -2.19269 -0.00001 0.00873 0.00107 0.00979 -2.18290 D52 -2.14601 0.00002 0.00743 0.00129 0.00872 -2.13728 D53 2.14579 0.00001 0.00700 0.00131 0.00831 2.15410 D54 -0.15347 0.00001 0.00751 0.00116 0.00867 -0.14480 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.019151 0.001800 NO RMS Displacement 0.005278 0.001200 NO Predicted change in Energy=-1.460760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.573944 -0.182952 0.018464 2 6 0 -4.155546 -0.211917 -0.019650 3 6 0 -3.431894 0.978497 -0.036717 4 6 0 -4.117884 2.201443 -0.016039 5 6 0 -5.512886 2.229929 0.021141 6 6 0 -6.248312 1.036009 0.038674 7 6 0 -6.240557 -1.515974 0.035491 8 6 0 -3.543956 -1.570986 -0.039573 9 1 0 -2.344010 0.961612 -0.066062 10 1 0 -3.554360 3.133691 -0.029471 11 1 0 -6.037830 3.184402 0.036816 12 1 0 -7.335991 1.063551 0.067682 13 1 0 -6.877752 -1.641115 0.935844 14 1 0 -2.860421 -1.724299 0.821233 15 16 0 -4.916563 -2.702721 -0.023371 16 8 0 -4.900216 -3.462891 1.206977 17 8 0 -4.963953 -3.413960 -1.282068 18 1 0 -6.947574 -1.631243 -0.812451 19 1 0 -2.893219 -1.712963 -0.927916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419205 0.000000 3 C 2.437291 1.393215 0.000000 4 C 2.794036 2.413656 1.402358 0.000000 5 C 2.413655 2.794038 2.428983 1.395788 0.000000 6 C 1.393214 2.437292 2.818014 2.428981 1.402356 7 C 1.490507 2.459853 3.757152 4.281073 3.815953 8 C 2.459848 1.490472 2.551946 3.815909 4.281042 9 H 3.427775 2.158932 1.088410 2.164789 3.414383 10 H 3.883444 3.399208 2.158683 1.089416 2.157585 11 H 3.399206 3.883448 3.415016 2.157590 1.089418 12 H 2.158936 3.427781 3.906419 3.414384 2.164790 13 H 2.160495 3.219624 4.436460 4.825784 4.205296 14 H 3.222328 2.161419 2.892709 4.206386 4.828213 15 S 2.604445 2.604470 3.969355 4.968778 4.968764 16 O 3.553094 3.553587 4.840318 5.847434 5.847202 17 O 3.535941 3.535576 4.815784 5.818196 5.818347 18 H 2.162135 3.230858 4.446629 4.830206 4.202600 19 H 3.228444 2.161378 2.885890 4.201654 4.828018 6 7 8 9 10 6 C 0.000000 7 C 2.551997 0.000000 8 C 3.757137 2.698207 0.000000 9 H 3.906415 4.618639 2.802611 0.000000 10 H 3.415010 5.370220 4.704699 2.486808 0.000000 11 H 2.158680 4.704746 5.370191 4.312272 2.484873 12 H 1.088415 2.802670 4.618638 4.994813 4.312268 13 H 2.892767 1.110096 3.474270 5.322858 5.897079 14 H 4.439539 3.476509 1.109825 2.875429 4.980494 15 S 3.969320 1.778987 1.779083 4.477409 5.993274 16 O 4.839669 2.638064 2.640575 5.266028 6.845074 17 O 4.816239 2.639703 2.637562 5.242938 6.813786 18 H 2.885760 1.110029 3.490786 5.335991 5.901827 19 H 4.443848 3.488786 1.110302 2.863176 4.973366 11 12 13 14 15 11 H 0.000000 12 H 2.486802 0.000000 13 H 4.979892 2.877309 0.000000 14 H 5.899711 5.326413 4.019827 0.000000 15 S 5.993253 4.477357 2.427625 2.428659 0.000000 16 O 6.844702 5.264948 2.702412 2.707816 1.446335 17 O 6.814033 5.243710 3.424141 3.421063 1.446521 18 H 4.973864 2.861366 1.749716 4.402545 2.428110 19 H 5.899446 5.332773 4.399462 1.749493 2.427291 16 17 18 19 16 O 0.000000 17 O 2.490342 0.000000 18 H 3.409502 2.708021 0.000000 19 H 3.412925 2.703100 4.056822 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 0.698656 -0.709595 -0.005616 2 6 0 0.698695 0.709610 -0.006904 3 6 0 1.903646 1.408984 -0.002677 4 6 0 3.112302 0.697840 0.002984 5 6 0 3.112261 -0.697947 0.004554 6 6 0 1.903565 -1.409028 0.000167 7 6 0 -0.647696 -1.349050 -0.012238 8 6 0 -0.647581 1.349157 -0.012082 9 1 0 1.909006 2.497381 -0.003519 10 1 0 4.055869 1.242356 0.006447 11 1 0 4.055794 -1.242516 0.009147 12 1 0 1.908863 -2.497430 0.001404 13 1 0 -0.781017 -2.008305 -0.895370 14 1 0 -0.782089 2.011521 -0.892363 15 16 0 -1.807233 0.000039 0.002850 16 8 0 -2.560183 -0.002250 -1.232037 17 8 0 -2.526153 0.002153 1.258068 18 1 0 -0.782123 -2.029751 0.854214 19 1 0 -0.780973 2.027070 0.857061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5280491 0.6758568 0.6000010 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 340.9594535280 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000411 -0.000006 Ang= 0.05 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) = -0.101640186725 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9971 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 0.000006463 0.000025658 0.000082054 2 6 -0.000000406 0.000033596 0.000037026 3 6 -0.000015610 -0.000004869 -0.000010741 4 6 0.000001939 -0.000008541 -0.000011298 5 6 -0.000001969 -0.000007354 0.000011369 6 6 0.000011048 -0.000010553 -0.000013960 7 6 -0.000315514 0.000081043 -0.000086008 8 6 0.000313209 -0.000002325 -0.000159815 9 1 0.000005387 0.000001307 0.000005338 10 1 0.000006483 -0.000001928 0.000005605 11 1 -0.000005568 -0.000001993 -0.000002947 12 1 -0.000003117 0.000000992 0.000003443 13 1 0.000009899 -0.000023078 0.000004051 14 1 -0.000063619 0.000008902 0.000084449 15 16 -0.000008842 -0.000240000 -0.000213124 16 8 0.000115873 0.000032384 0.000191396 17 8 -0.000083109 -0.000005149 0.000030507 18 1 0.000112728 0.000065728 -0.000010375 19 1 -0.000085277 0.000056182 0.000053030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315514 RMS 0.000089133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194395 RMS 0.000041398 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.33D-06 DEPred=-1.46D-06 R= 2.97D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 2.0876D+00 1.3501D-01 Trust test= 2.97D+00 RLast= 4.50D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00115 0.00628 0.01727 0.01799 0.02085 Eigenvalues --- 0.02125 0.02135 0.02189 0.02210 0.02240 Eigenvalues --- 0.03520 0.06466 0.07372 0.08045 0.08282 Eigenvalues --- 0.08436 0.09365 0.09906 0.10873 0.12169 Eigenvalues --- 0.13512 0.15053 0.16000 0.16000 0.16003 Eigenvalues --- 0.16058 0.22000 0.22607 0.22924 0.24109 Eigenvalues --- 0.24662 0.33654 0.33726 0.33804 0.33891 Eigenvalues --- 0.34940 0.35337 0.36600 0.36846 0.37248 Eigenvalues --- 0.37581 0.38856 0.41937 0.44358 0.46346 Eigenvalues --- 0.47667 0.53910 0.66683 0.69670 1.10580 Eigenvalues --- 2.43334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.65976819D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.27043 -4.13655 0.94643 1.29932 -0.37964 Iteration 1 RMS(Cart)= 0.00855228 RMS(Int)= 0.00003875 Iteration 2 RMS(Cart)= 0.00004716 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68191 0.00004 0.00000 0.00007 0.00007 2.68198 R2 2.63279 -0.00002 0.00009 -0.00009 0.00000 2.63279 R3 2.81665 0.00002 -0.00021 0.00009 -0.00011 2.81654 R4 2.63280 -0.00001 0.00003 -0.00004 -0.00001 2.63279 R5 2.81658 0.00004 -0.00012 0.00010 -0.00001 2.81657 R6 2.65007 -0.00001 0.00001 -0.00006 -0.00005 2.65002 R7 2.05680 0.00001 -0.00009 0.00008 -0.00002 2.05678 R8 2.63766 0.00000 -0.00008 0.00013 0.00006 2.63772 R9 2.05870 0.00000 -0.00001 0.00001 0.00000 2.05870 R10 2.65007 -0.00001 -0.00002 -0.00004 -0.00006 2.65001 R11 2.05870 0.00000 0.00001 -0.00001 0.00001 2.05871 R12 2.05681 0.00000 -0.00002 0.00003 0.00001 2.05681 R13 2.09778 0.00000 0.00010 -0.00020 -0.00010 2.09768 R14 3.36180 0.00019 0.00070 0.00006 0.00075 3.36255 R15 2.09765 -0.00007 0.00030 -0.00023 0.00007 2.09772 R16 2.09727 0.00003 0.00025 -0.00005 0.00020 2.09747 R17 3.36198 0.00015 0.00004 0.00011 0.00015 3.36213 R18 2.09817 -0.00010 0.00025 -0.00037 -0.00012 2.09804 R19 2.73318 0.00015 0.00014 0.00003 0.00017 2.73335 R20 2.73353 -0.00002 -0.00027 0.00006 -0.00021 2.73332 A1 2.09672 0.00000 -0.00016 0.00009 -0.00007 2.09665 A2 2.01422 0.00003 0.00015 0.00003 0.00016 2.01438 A3 2.17224 -0.00003 0.00001 -0.00012 -0.00009 2.17215 A4 2.09671 -0.00001 0.00007 -0.00003 0.00004 2.09675 A5 2.01426 0.00003 0.00001 0.00009 0.00008 2.01433 A6 2.17221 -0.00002 -0.00007 -0.00006 -0.00011 2.17210 A7 2.08388 0.00000 0.00001 -0.00001 0.00000 2.08387 A8 2.10161 0.00000 -0.00003 0.00002 0.00000 2.10161 A9 2.09770 0.00000 0.00001 -0.00001 0.00001 2.09770 A10 2.10260 0.00000 -0.00002 0.00001 -0.00001 2.10258 A11 2.08637 -0.00001 0.00017 -0.00016 0.00001 2.08638 A12 2.09422 0.00001 -0.00015 0.00015 0.00000 2.09422 A13 2.10259 0.00000 -0.00001 0.00001 0.00000 2.10259 A14 2.09422 0.00001 -0.00013 0.00013 0.00000 2.09422 A15 2.08637 -0.00001 0.00015 -0.00014 0.00000 2.08637 A16 2.08388 0.00000 0.00011 -0.00006 0.00005 2.08392 A17 2.10161 0.00000 -0.00007 0.00003 -0.00004 2.10157 A18 2.09770 0.00000 -0.00004 0.00004 -0.00001 2.09769 A19 1.94636 -0.00002 0.00122 -0.00012 0.00111 1.94747 A20 1.83732 -0.00003 0.00005 -0.00010 -0.00009 1.83723 A21 1.94874 0.00001 -0.00088 -0.00008 -0.00095 1.94779 A22 1.95933 0.00000 0.00009 0.00000 0.00011 1.95944 A23 1.81548 0.00003 -0.00022 0.00042 0.00019 1.81568 A24 1.96004 0.00001 -0.00025 -0.00013 -0.00037 1.95967 A25 1.94799 -0.00001 0.00028 -0.00024 0.00006 1.94805 A26 1.83729 -0.00002 0.00025 -0.00015 0.00006 1.83735 A27 1.94742 -0.00002 -0.00013 -0.00003 -0.00014 1.94728 A28 1.96085 -0.00003 -0.00068 -0.00014 -0.00081 1.96004 A29 1.81516 0.00004 -0.00031 0.00049 0.00017 1.81533 A30 1.95857 0.00003 0.00058 0.00006 0.00065 1.95922 A31 1.72151 -0.00002 -0.00013 0.00015 -0.00003 1.72148 A32 1.90803 0.00004 0.00059 -0.00001 0.00060 1.90863 A33 1.90965 -0.00004 -0.00080 0.00001 -0.00078 1.90888 A34 1.91067 -0.00010 -0.00184 0.00023 -0.00160 1.90907 A35 1.90724 0.00007 0.00122 0.00003 0.00126 1.90850 A36 2.07391 0.00004 0.00078 -0.00032 0.00046 2.07437 D1 0.00024 0.00000 0.00029 -0.00032 -0.00003 0.00021 D2 -3.14073 0.00001 -0.00007 -0.00031 -0.00038 -3.14112 D3 -3.14028 0.00001 -0.00060 -0.00021 -0.00080 -3.14108 D4 0.00193 0.00001 -0.00096 -0.00019 -0.00115 0.00078 D5 -0.00011 0.00000 0.00005 -0.00015 -0.00010 -0.00021 D6 3.14135 0.00000 -0.00031 0.00052 0.00021 3.14156 D7 3.14031 -0.00001 0.00102 -0.00027 0.00075 3.14105 D8 -0.00142 0.00000 0.00067 0.00039 0.00106 -0.00036 D9 2.11599 -0.00003 0.01099 0.00064 0.01162 2.12762 D10 -0.01312 0.00001 0.01015 0.00077 0.01092 -0.00220 D11 -2.14445 0.00001 0.01092 0.00104 0.01197 -2.13248 D12 -1.02447 -0.00002 0.01006 0.00076 0.01081 -1.01366 D13 3.12960 0.00001 0.00922 0.00089 0.01010 3.13971 D14 0.99827 0.00001 0.00999 0.00116 0.01115 1.00943 D15 -0.00011 0.00000 -0.00040 0.00040 0.00000 -0.00011 D16 -3.14146 0.00000 -0.00035 -0.00001 -0.00036 3.14137 D17 3.14080 0.00000 0.00000 0.00038 0.00039 3.14119 D18 -0.00055 -0.00001 0.00005 -0.00002 0.00003 -0.00052 D19 -2.12158 0.00004 -0.00823 -0.00009 -0.00832 -2.12990 D20 0.01030 -0.00002 -0.00874 -0.00049 -0.00923 0.00107 D21 2.13907 0.00000 -0.00794 -0.00053 -0.00848 2.13059 D22 1.02066 0.00004 -0.00862 -0.00007 -0.00869 1.01197 D23 -3.13065 -0.00002 -0.00912 -0.00047 -0.00960 -3.14025 D24 -1.00188 0.00000 -0.00833 -0.00051 -0.00884 -1.01072 D25 -0.00014 0.00000 0.00017 -0.00002 0.00015 0.00001 D26 -3.14143 0.00000 0.00038 -0.00059 -0.00021 3.14154 D27 3.14121 0.00000 0.00012 0.00039 0.00051 -3.14147 D28 -0.00009 0.00000 0.00033 -0.00018 0.00015 0.00006 D29 0.00027 0.00000 0.00018 -0.00046 -0.00028 -0.00001 D30 -3.14140 0.00000 0.00001 -0.00023 -0.00022 3.14157 D31 3.14156 0.00000 -0.00004 0.00012 0.00008 -3.14154 D32 -0.00010 0.00000 -0.00020 0.00035 0.00015 0.00004 D33 -0.00014 0.00000 -0.00028 0.00054 0.00025 0.00011 D34 3.14158 0.00000 0.00007 -0.00012 -0.00005 3.14153 D35 3.14152 0.00000 -0.00012 0.00031 0.00019 -3.14148 D36 0.00006 0.00000 0.00023 -0.00035 -0.00012 -0.00006 D37 0.01670 -0.00002 -0.01333 -0.00091 -0.01424 0.00246 D38 2.01057 -0.00012 -0.01523 -0.00060 -0.01584 1.99473 D39 -1.97389 -0.00007 -0.01436 -0.00102 -0.01538 -1.98927 D40 -2.10400 0.00003 -0.01491 -0.00070 -0.01560 -2.11960 D41 -0.11013 -0.00008 -0.01681 -0.00038 -0.01720 -0.12732 D42 2.18860 -0.00002 -0.01594 -0.00081 -0.01674 2.17186 D43 2.14070 -0.00001 -0.01452 -0.00115 -0.01567 2.12503 D44 -2.14861 -0.00012 -0.01643 -0.00083 -0.01727 -2.16588 D45 0.15011 -0.00006 -0.01555 -0.00125 -0.01681 0.13330 D46 -0.01575 0.00002 0.01285 0.00082 0.01367 -0.00207 D47 -2.00755 0.00002 0.01285 0.00069 0.01355 -1.99400 D48 1.97674 -0.00001 0.01230 0.00091 0.01321 1.98995 D49 2.10780 -0.00002 0.01297 0.00035 0.01332 2.12112 D50 0.11600 -0.00002 0.01297 0.00022 0.01319 0.12919 D51 -2.18290 -0.00005 0.01242 0.00044 0.01285 -2.17005 D52 -2.13728 0.00004 0.01251 0.00092 0.01343 -2.12385 D53 2.15410 0.00003 0.01251 0.00079 0.01331 2.16741 D54 -0.14480 0.00000 0.01196 0.00100 0.01297 -0.13183 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.031989 0.001800 NO RMS Displacement 0.008552 0.001200 NO Predicted change in Energy=-1.356744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.574074 -0.182972 0.016342 2 6 0 -4.155658 -0.211927 -0.022370 3 6 0 -3.431889 0.978451 -0.036382 4 6 0 -4.117734 2.201382 -0.012038 5 6 0 -5.512748 2.229890 0.025918 6 6 0 -6.248264 1.036019 0.040232 7 6 0 -6.240989 -1.515826 0.028817 8 6 0 -3.544055 -1.570925 -0.045838 9 1 0 -2.344017 0.961530 -0.065837 10 1 0 -3.554121 3.133611 -0.022877 11 1 0 -6.037591 3.184366 0.044653 12 1 0 -7.335929 1.063583 0.069910 13 1 0 -6.887494 -1.640558 0.922502 14 1 0 -2.853593 -1.723381 0.809712 15 16 0 -4.916276 -2.702975 -0.016056 16 8 0 -4.897525 -3.447482 1.223905 17 8 0 -4.965338 -3.429556 -1.265767 18 1 0 -6.938985 -1.631539 -0.826552 19 1 0 -2.900586 -1.713577 -0.939272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419240 0.000000 3 C 2.437343 1.393211 0.000000 4 C 2.794079 2.413629 1.402332 0.000000 5 C 2.413660 2.794011 2.428982 1.395821 0.000000 6 C 1.393212 2.437271 2.818005 2.428984 1.402326 7 C 1.490447 2.459955 3.757221 4.281065 3.815853 8 C 2.459930 1.490464 2.551859 3.815828 4.281015 9 H 3.427814 2.158920 1.088402 2.164763 3.414382 10 H 3.883487 3.399187 2.158665 1.089416 2.157616 11 H 3.399208 3.883423 3.415013 2.157620 1.089421 12 H 2.158912 3.427764 3.906414 3.414393 2.164762 13 H 2.161193 3.224391 4.440706 4.827571 4.204065 14 H 3.225417 2.161533 2.889671 4.204413 4.828435 15 S 2.604643 2.604592 3.969473 4.968944 4.968974 16 O 3.545836 3.545755 4.829626 5.834834 5.834914 17 O 3.543257 3.543269 4.826322 5.830758 5.830732 18 H 2.161435 3.226286 4.442538 4.828476 4.203748 19 H 3.225445 2.161219 2.888687 4.203346 4.827620 6 7 8 9 10 6 C 0.000000 7 C 2.551880 0.000000 8 C 3.757167 2.698530 0.000000 9 H 3.906398 4.618728 2.802466 0.000000 10 H 3.415008 5.370214 4.704602 2.486791 0.000000 11 H 2.158657 4.704618 5.370168 4.312273 2.484906 12 H 1.088418 2.802487 4.618694 4.994799 4.312272 13 H 2.889823 1.110045 3.481539 5.328307 5.898966 14 H 4.441866 3.482432 1.109931 2.869669 4.977380 15 S 3.969564 1.779382 1.779162 4.477454 5.993434 16 O 4.829840 2.639020 2.639241 5.255780 6.831543 17 O 4.826271 2.639241 2.638709 5.252885 6.827259 18 H 2.888646 1.110065 3.484069 5.330706 5.899988 19 H 4.441470 3.483475 1.110238 2.868598 4.976155 11 12 13 14 15 11 H 0.000000 12 H 2.486773 0.000000 13 H 4.977233 2.870608 0.000000 14 H 5.899927 5.329710 4.036327 0.000000 15 S 5.993482 4.477619 2.428028 2.428201 0.000000 16 O 6.831676 5.256161 2.704772 2.705871 1.446424 17 O 6.827217 5.252812 3.418145 3.417326 1.446411 18 H 4.976390 2.867908 1.749835 4.401843 2.428216 19 H 5.899048 5.329478 4.400792 1.749643 2.427807 16 17 18 19 16 O 0.000000 17 O 2.490660 0.000000 18 H 3.416077 2.705745 0.000000 19 H 3.416655 2.704513 4.040805 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 0.698684 -0.709672 -0.000767 2 6 0 0.698674 0.709568 -0.000987 3 6 0 1.903582 1.409021 -0.000500 4 6 0 3.112275 0.697969 0.000342 5 6 0 3.112314 -0.697852 0.000676 6 6 0 1.903674 -1.408983 0.000189 7 6 0 -0.647509 -1.349356 -0.002021 8 6 0 -0.647576 1.349174 -0.001391 9 1 0 1.908861 2.497411 -0.000877 10 1 0 4.055817 1.242537 0.000677 11 1 0 4.055891 -1.242369 0.001312 12 1 0 1.909042 -2.497388 0.000393 13 1 0 -0.781287 -2.017454 -0.878348 14 1 0 -0.781802 2.018872 -0.876282 15 16 0 -1.807408 0.000025 0.000386 16 8 0 -2.545537 -0.000065 -1.243523 17 8 0 -2.540708 0.000091 1.247132 18 1 0 -0.781547 -2.021120 0.871484 19 1 0 -0.781184 2.019685 0.873361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277503 0.6758429 0.5999885 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 340.9557431537 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000338 0.000732 -0.000011 Ang= -0.09 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) = -0.101644790253 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9971 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 0.000052561 0.000033787 0.000019194 2 6 -0.000038231 0.000011870 0.000013067 3 6 -0.000014565 -0.000007389 0.000006020 4 6 -0.000030281 0.000009379 0.000008813 5 6 0.000032171 0.000012243 -0.000010203 6 6 -0.000005669 -0.000012909 0.000015733 7 6 -0.000202426 -0.000056327 -0.000028669 8 6 0.000284953 -0.000025367 -0.000136284 9 1 0.000010069 0.000000830 -0.000006796 10 1 0.000003704 -0.000001597 -0.000001698 11 1 -0.000002464 -0.000002677 -0.000001897 12 1 -0.000004618 0.000001911 -0.000002653 13 1 0.000052603 0.000020211 -0.000001360 14 1 -0.000065302 0.000031155 0.000051863 15 16 -0.000064612 -0.000056059 0.000019923 16 8 0.000014573 0.000002485 0.000045175 17 8 -0.000015428 -0.000021895 -0.000049470 18 1 0.000081679 0.000026016 0.000009279 19 1 -0.000088719 0.000034334 0.000049963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284953 RMS 0.000058936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113313 RMS 0.000021602 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.60D-06 DEPred=-1.36D-06 R= 3.39D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 2.0876D+00 2.1529D-01 Trust test= 3.39D+00 RLast= 7.18D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00587 0.01697 0.01787 0.02085 Eigenvalues --- 0.02126 0.02134 0.02190 0.02209 0.02239 Eigenvalues --- 0.03383 0.05711 0.07420 0.08043 0.08339 Eigenvalues --- 0.08540 0.09354 0.09904 0.10531 0.12120 Eigenvalues --- 0.12910 0.13512 0.16000 0.16000 0.16002 Eigenvalues --- 0.16028 0.22000 0.22406 0.22766 0.24111 Eigenvalues --- 0.24661 0.33654 0.33722 0.33804 0.33862 Eigenvalues --- 0.34535 0.35322 0.36472 0.36853 0.37249 Eigenvalues --- 0.37403 0.38731 0.41937 0.43779 0.46380 Eigenvalues --- 0.47667 0.50403 0.65729 0.68174 1.10730 Eigenvalues --- 2.42572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.68328817D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33264 -0.40782 -1.32037 1.98906 -0.59351 Iteration 1 RMS(Cart)= 0.00122817 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68198 -0.00001 -0.00005 -0.00001 -0.00006 2.68191 R2 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R3 2.81654 0.00004 0.00006 0.00005 0.00011 2.81665 R4 2.63279 0.00000 -0.00001 0.00001 0.00000 2.63279 R5 2.81657 0.00003 0.00007 0.00005 0.00012 2.81669 R6 2.65002 0.00001 0.00001 0.00000 0.00001 2.65003 R7 2.05678 0.00001 0.00003 0.00001 0.00004 2.05682 R8 2.63772 -0.00003 -0.00005 0.00000 -0.00005 2.63767 R9 2.05870 0.00000 0.00001 -0.00001 0.00000 2.05870 R10 2.65001 0.00001 0.00001 0.00001 0.00002 2.65003 R11 2.05871 0.00000 0.00000 -0.00001 0.00000 2.05870 R12 2.05681 0.00000 0.00002 0.00000 0.00002 2.05683 R13 2.09768 -0.00003 -0.00010 -0.00005 -0.00015 2.09753 R14 3.36255 0.00004 0.00036 0.00000 0.00035 3.36290 R15 2.09772 -0.00006 -0.00023 -0.00001 -0.00023 2.09749 R16 2.09747 0.00000 0.00003 0.00002 0.00005 2.09752 R17 3.36213 0.00011 0.00029 0.00004 0.00033 3.36246 R18 2.09804 -0.00010 -0.00036 -0.00008 -0.00044 2.09761 R19 2.73335 0.00004 0.00014 -0.00001 0.00012 2.73347 R20 2.73332 0.00005 -0.00007 0.00007 -0.00001 2.73331 A1 2.09665 0.00000 -0.00001 0.00002 0.00001 2.09666 A2 2.01438 0.00002 0.00014 -0.00003 0.00012 2.01450 A3 2.17215 -0.00002 -0.00013 0.00001 -0.00013 2.17202 A4 2.09675 -0.00001 -0.00004 -0.00001 -0.00005 2.09670 A5 2.01433 0.00002 0.00012 0.00002 0.00014 2.01447 A6 2.17210 -0.00001 -0.00008 -0.00001 -0.00009 2.17201 A7 2.08387 0.00001 0.00006 -0.00001 0.00005 2.08393 A8 2.10161 0.00000 -0.00004 0.00002 -0.00002 2.10158 A9 2.09770 -0.00001 -0.00002 -0.00001 -0.00003 2.09767 A10 2.10258 0.00000 -0.00002 0.00001 -0.00002 2.10257 A11 2.08638 0.00000 -0.00001 -0.00002 -0.00003 2.08635 A12 2.09422 0.00000 0.00003 0.00002 0.00005 2.09427 A13 2.10259 0.00000 -0.00003 0.00001 -0.00003 2.10257 A14 2.09422 0.00000 0.00003 0.00002 0.00005 2.09426 A15 2.08637 0.00000 0.00000 -0.00002 -0.00002 2.08635 A16 2.08392 0.00000 0.00005 -0.00002 0.00002 2.08395 A17 2.10157 0.00000 -0.00002 0.00002 0.00000 2.10157 A18 2.09769 0.00000 -0.00002 0.00000 -0.00002 2.09767 A19 1.94747 -0.00002 0.00003 -0.00004 -0.00001 1.94746 A20 1.83723 -0.00001 -0.00020 0.00003 -0.00016 1.83706 A21 1.94779 0.00000 -0.00005 -0.00017 -0.00022 1.94757 A22 1.95944 0.00000 -0.00014 0.00006 -0.00008 1.95935 A23 1.81568 0.00003 0.00037 0.00025 0.00062 1.81630 A24 1.95967 0.00000 -0.00001 -0.00015 -0.00015 1.95951 A25 1.94805 -0.00002 -0.00015 -0.00028 -0.00044 1.94761 A26 1.83735 -0.00002 -0.00017 -0.00001 -0.00017 1.83718 A27 1.94728 0.00000 0.00003 0.00002 0.00006 1.94734 A28 1.96004 -0.00001 -0.00055 -0.00001 -0.00056 1.95948 A29 1.81533 0.00004 0.00048 0.00029 0.00078 1.81611 A30 1.95922 0.00001 0.00036 -0.00003 0.00032 1.95954 A31 1.72148 0.00000 0.00008 -0.00001 0.00008 1.72156 A32 1.90863 0.00000 -0.00002 0.00007 0.00005 1.90868 A33 1.90888 -0.00001 -0.00030 0.00006 -0.00025 1.90863 A34 1.90907 -0.00001 -0.00067 0.00015 -0.00053 1.90855 A35 1.90850 0.00001 0.00037 -0.00003 0.00034 1.90885 A36 2.07437 0.00001 0.00046 -0.00020 0.00026 2.07463 D1 0.00021 0.00000 0.00007 -0.00013 -0.00007 0.00014 D2 -3.14112 0.00000 0.00005 -0.00026 -0.00021 -3.14133 D3 -3.14108 0.00000 -0.00018 -0.00019 -0.00037 -3.14145 D4 0.00078 0.00000 -0.00020 -0.00032 -0.00052 0.00026 D5 -0.00021 0.00000 -0.00005 0.00020 0.00015 -0.00005 D6 3.14156 0.00000 -0.00004 -0.00002 -0.00006 3.14150 D7 3.14105 0.00000 0.00022 0.00027 0.00048 3.14154 D8 -0.00036 0.00000 0.00022 0.00004 0.00027 -0.00010 D9 2.12762 -0.00001 0.00125 0.00039 0.00164 2.12926 D10 -0.00220 0.00001 0.00153 0.00033 0.00186 -0.00035 D11 -2.13248 0.00001 0.00169 0.00058 0.00227 -2.13021 D12 -1.01366 -0.00001 0.00099 0.00033 0.00133 -1.01233 D13 3.13971 0.00001 0.00127 0.00027 0.00154 3.14125 D14 1.00943 0.00001 0.00143 0.00052 0.00196 1.01138 D15 -0.00011 0.00000 -0.00002 0.00001 -0.00001 -0.00012 D16 3.14137 0.00000 -0.00007 0.00020 0.00013 3.14150 D17 3.14119 0.00000 0.00000 0.00015 0.00015 3.14134 D18 -0.00052 0.00000 -0.00005 0.00034 0.00029 -0.00023 D19 -2.12990 0.00003 -0.00037 0.00031 -0.00006 -2.12996 D20 0.00107 -0.00001 -0.00124 0.00014 -0.00110 -0.00004 D21 2.13059 -0.00001 -0.00090 0.00011 -0.00079 2.12980 D22 1.01197 0.00003 -0.00039 0.00018 -0.00021 1.01176 D23 -3.14025 -0.00001 -0.00126 0.00000 -0.00126 -3.14150 D24 -1.01072 -0.00001 -0.00092 -0.00003 -0.00094 -1.01166 D25 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00002 D26 3.14154 0.00000 -0.00006 0.00016 0.00010 -3.14154 D27 -3.14147 0.00000 0.00001 -0.00015 -0.00014 3.14158 D28 0.00006 0.00000 -0.00001 -0.00003 -0.00004 0.00003 D29 -0.00001 0.00000 0.00006 0.00003 0.00008 0.00007 D30 3.14157 0.00000 0.00008 0.00001 0.00009 -3.14153 D31 -3.14154 0.00000 0.00007 -0.00009 -0.00002 -3.14156 D32 0.00004 0.00000 0.00009 -0.00011 -0.00002 0.00003 D33 0.00011 0.00000 -0.00001 -0.00015 -0.00016 -0.00005 D34 3.14153 0.00000 -0.00002 0.00007 0.00005 3.14158 D35 -3.14148 0.00000 -0.00003 -0.00013 -0.00016 3.14155 D36 -0.00006 0.00000 -0.00004 0.00009 0.00005 0.00000 D37 0.00246 -0.00001 -0.00197 -0.00021 -0.00218 0.00028 D38 1.99473 -0.00002 -0.00268 -0.00003 -0.00271 1.99203 D39 -1.98927 -0.00001 -0.00232 -0.00019 -0.00251 -1.99178 D40 -2.11960 0.00002 -0.00179 -0.00022 -0.00201 -2.12160 D41 -0.12732 0.00000 -0.00250 -0.00004 -0.00254 -0.12986 D42 2.17186 0.00001 -0.00214 -0.00020 -0.00234 2.16952 D43 2.12503 -0.00002 -0.00216 -0.00048 -0.00264 2.12239 D44 -2.16588 -0.00003 -0.00287 -0.00030 -0.00317 -2.16905 D45 0.13330 -0.00002 -0.00251 -0.00046 -0.00297 0.13033 D46 -0.00207 0.00001 0.00187 0.00005 0.00192 -0.00015 D47 -1.99400 0.00001 0.00207 -0.00007 0.00200 -1.99200 D48 1.98995 0.00000 0.00169 0.00011 0.00180 1.99174 D49 2.12112 -0.00003 0.00125 -0.00030 0.00095 2.12207 D50 0.12919 -0.00003 0.00145 -0.00042 0.00103 0.13022 D51 -2.17005 -0.00004 0.00107 -0.00024 0.00083 -2.16922 D52 -2.12385 0.00002 0.00173 0.00005 0.00178 -2.12207 D53 2.16741 0.00002 0.00193 -0.00007 0.00186 2.16926 D54 -0.13183 0.00001 0.00156 0.00010 0.00165 -0.13017 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004603 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-1.005493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.574047 -0.183014 0.016154 2 6 0 -4.155671 -0.211988 -0.022838 3 6 0 -3.431931 0.978412 -0.036484 4 6 0 -4.117737 2.201359 -0.011508 5 6 0 -5.512715 2.229871 0.026714 6 6 0 -6.248218 1.035977 0.040768 7 6 0 -6.241190 -1.515829 0.027702 8 6 0 -3.543886 -1.570964 -0.046803 9 1 0 -2.344046 0.961503 -0.066275 10 1 0 -3.554070 3.133559 -0.022162 11 1 0 -6.037586 3.184322 0.045861 12 1 0 -7.335890 1.063540 0.070604 13 1 0 -6.888811 -1.640493 0.920487 14 1 0 -2.853276 -1.723110 0.808717 15 16 0 -4.916244 -2.703071 -0.015171 16 8 0 -4.896957 -3.445103 1.226341 17 8 0 -4.965775 -3.431849 -1.263579 18 1 0 -6.937485 -1.631406 -0.828911 19 1 0 -2.901333 -1.713601 -0.940611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419207 0.000000 3 C 2.437281 1.393212 0.000000 4 C 2.794072 2.413672 1.402338 0.000000 5 C 2.413687 2.794047 2.428951 1.395793 0.000000 6 C 1.393216 2.437256 2.817934 2.428950 1.402336 7 C 1.490507 2.460070 3.757299 4.281130 3.815881 8 C 2.460065 1.490527 2.551854 3.815884 4.281126 9 H 3.427772 2.158925 1.088424 2.164768 3.414361 10 H 3.883481 3.399207 2.158652 1.089417 2.157621 11 H 3.399221 3.883458 3.415004 2.157621 1.089418 12 H 2.158923 3.427753 3.906354 3.414364 2.164769 13 H 2.161173 3.224987 4.441224 4.827762 4.203830 14 H 3.225313 2.161298 2.889192 4.203937 4.828064 15 S 2.604683 2.604616 3.969503 4.969010 4.969049 16 O 3.544605 3.544430 4.827889 5.832837 5.832974 17 O 3.544382 3.544462 4.827924 5.832657 5.832588 18 H 2.161236 3.225367 4.441621 4.827962 4.203752 19 H 3.225135 2.161137 2.888929 4.203544 4.827629 6 7 8 9 10 6 C 0.000000 7 C 2.551849 0.000000 8 C 3.757289 2.698896 0.000000 9 H 3.906349 4.618846 2.802389 0.000000 10 H 3.415003 5.370280 4.704598 2.486750 0.000000 11 H 2.158652 4.704594 5.370276 4.312277 2.484966 12 H 1.088430 2.802383 4.618840 4.994762 4.312278 13 H 2.889248 1.109963 3.482672 5.329068 5.899207 14 H 4.441615 3.482946 1.109958 2.869160 4.976817 15 S 3.969605 1.779569 1.779335 4.477490 5.993481 16 O 4.828205 2.639279 2.638956 5.254178 6.829414 17 O 4.827779 2.639172 2.639168 5.254384 6.829247 18 H 2.889007 1.109942 3.483082 5.329585 5.899426 19 H 4.441275 3.483015 1.110006 2.869009 4.976401 11 12 13 14 15 11 H 0.000000 12 H 2.486749 0.000000 13 H 4.976785 2.869490 0.000000 14 H 5.899548 5.329545 4.037928 0.000000 15 S 5.993541 4.477655 2.428075 2.427952 0.000000 16 O 6.829630 5.254710 2.705115 2.704866 1.446490 17 O 6.829139 5.254142 3.417188 3.417142 1.446407 18 H 4.976573 2.868900 1.750098 4.401250 2.428179 19 H 5.899056 5.329198 4.401024 1.750014 2.428035 16 17 18 19 16 O 0.000000 17 O 2.490906 0.000000 18 H 3.417208 2.705212 0.000000 19 H 3.417059 2.705293 4.038534 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 0.698665 -0.709641 -0.000185 2 6 0 0.698631 0.709566 -0.000086 3 6 0 1.903560 1.408983 -0.000030 4 6 0 3.112275 0.697954 0.000074 5 6 0 3.112324 -0.697838 0.000103 6 6 0 1.903661 -1.408951 -0.000057 7 6 0 -0.647496 -1.349532 -0.000428 8 6 0 -0.647597 1.349363 0.000114 9 1 0 1.908848 2.497394 -0.000042 10 1 0 4.055789 1.242575 0.000170 11 1 0 4.055878 -1.242391 0.000248 12 1 0 1.909030 -2.497368 -0.000041 13 1 0 -0.781293 -2.018699 -0.875832 14 1 0 -0.781574 2.019228 -0.874722 15 16 0 -1.807477 0.000026 0.000092 16 8 0 -2.543202 0.000410 -1.245317 17 8 0 -2.542889 -0.000403 1.245589 18 1 0 -0.781305 -2.019589 0.874266 19 1 0 -0.781150 2.018945 0.875292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275410 0.6758401 0.5999901 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 340.9539288420 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 0.000113 -0.000001 Ang= -0.02 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) = -0.101645141298 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9971 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 0.000013930 0.000014228 -0.000001361 2 6 -0.000014071 0.000002843 0.000004591 3 6 0.000002926 -0.000002363 -0.000001788 4 6 -0.000003460 0.000002635 -0.000000525 5 6 0.000004720 0.000002930 0.000001401 6 6 -0.000007642 -0.000005318 -0.000001265 7 6 -0.000031327 -0.000052130 0.000012121 8 6 0.000112933 0.000000317 -0.000037946 9 1 0.000001181 0.000000504 -0.000000803 10 1 0.000001519 -0.000000234 0.000001000 11 1 -0.000001367 -0.000000471 0.000000715 12 1 0.000000704 0.000000521 0.000001885 13 1 0.000020668 0.000012078 0.000004235 14 1 -0.000025713 0.000019490 0.000018737 15 16 -0.000066272 -0.000010368 0.000067387 16 8 -0.000008982 0.000011427 -0.000033843 17 8 0.000006739 -0.000014597 -0.000024574 18 1 0.000025765 0.000009876 -0.000010890 19 1 -0.000032253 0.000008634 0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112933 RMS 0.000024450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057308 RMS 0.000009579 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.51D-07 DEPred=-1.01D-07 R= 3.49D+00 Trust test= 3.49D+00 RLast= 1.05D-02 DXMaxT set to 1.24D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00115 0.00662 0.01684 0.01785 0.02087 Eigenvalues --- 0.02124 0.02135 0.02202 0.02211 0.02238 Eigenvalues --- 0.03234 0.04276 0.06779 0.08019 0.08147 Eigenvalues --- 0.08368 0.09309 0.09406 0.09910 0.11988 Eigenvalues --- 0.12679 0.13447 0.15979 0.16000 0.16000 Eigenvalues --- 0.16023 0.21999 0.22099 0.22728 0.24089 Eigenvalues --- 0.24645 0.32801 0.33654 0.33728 0.33803 Eigenvalues --- 0.33961 0.35317 0.35799 0.36568 0.36918 Eigenvalues --- 0.37251 0.37534 0.41937 0.43395 0.46401 Eigenvalues --- 0.47669 0.48686 0.64038 0.68130 1.10002 Eigenvalues --- 2.42655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.83598689D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55282 -0.56779 -0.20409 0.66717 -0.44811 Iteration 1 RMS(Cart)= 0.00019090 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68191 -0.00001 -0.00002 -0.00002 -0.00004 2.68187 R2 2.63280 0.00000 -0.00001 0.00000 0.00000 2.63279 R3 2.81665 0.00001 0.00008 -0.00001 0.00007 2.81672 R4 2.63279 0.00000 0.00000 0.00001 0.00000 2.63279 R5 2.81669 0.00000 0.00007 -0.00001 0.00006 2.81674 R6 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R7 2.05682 0.00000 0.00003 -0.00001 0.00001 2.05684 R8 2.63767 0.00000 -0.00001 0.00000 -0.00001 2.63766 R9 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65003 0.00000 0.00001 0.00001 0.00001 2.65005 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R13 2.09753 -0.00001 -0.00009 0.00003 -0.00007 2.09746 R14 3.36290 -0.00003 0.00005 -0.00003 0.00002 3.36292 R15 2.09749 -0.00001 -0.00012 0.00005 -0.00008 2.09741 R16 2.09752 0.00000 -0.00002 0.00001 -0.00001 2.09750 R17 3.36246 0.00006 0.00011 0.00003 0.00014 3.36260 R18 2.09761 -0.00002 -0.00020 0.00004 -0.00016 2.09745 R19 2.73347 -0.00004 0.00003 -0.00002 0.00001 2.73348 R20 2.73331 0.00003 0.00004 0.00001 0.00005 2.73336 A1 2.09666 0.00000 0.00003 0.00000 0.00003 2.09669 A2 2.01450 0.00000 0.00003 -0.00001 0.00002 2.01453 A3 2.17202 -0.00001 -0.00006 0.00001 -0.00005 2.17197 A4 2.09670 0.00000 -0.00003 0.00002 -0.00001 2.09669 A5 2.01447 0.00000 0.00006 -0.00001 0.00005 2.01453 A6 2.17201 0.00000 -0.00003 -0.00001 -0.00004 2.17197 A7 2.08393 0.00000 0.00002 -0.00001 0.00001 2.08393 A8 2.10158 0.00000 -0.00001 0.00001 0.00000 2.10159 A9 2.09767 0.00000 -0.00001 0.00001 -0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10256 A11 2.08635 0.00000 -0.00004 0.00002 -0.00002 2.08633 A12 2.09427 0.00000 0.00004 -0.00002 0.00002 2.09429 A13 2.10257 0.00000 -0.00001 0.00000 0.00000 2.10256 A14 2.09426 0.00000 0.00004 -0.00001 0.00002 2.09429 A15 2.08635 0.00000 -0.00003 0.00001 -0.00002 2.08633 A16 2.08395 0.00000 -0.00001 -0.00001 -0.00001 2.08393 A17 2.10157 0.00000 0.00001 0.00000 0.00001 2.10158 A18 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A19 1.94746 -0.00001 -0.00011 -0.00001 -0.00012 1.94733 A20 1.83706 0.00001 -0.00007 0.00004 -0.00003 1.83703 A21 1.94757 -0.00001 -0.00002 -0.00010 -0.00012 1.94745 A22 1.95935 0.00000 -0.00002 0.00001 -0.00001 1.95934 A23 1.81630 0.00002 0.00027 0.00009 0.00036 1.81666 A24 1.95951 0.00000 -0.00005 -0.00003 -0.00009 1.95943 A25 1.94761 -0.00001 -0.00015 -0.00010 -0.00025 1.94736 A26 1.83718 -0.00001 -0.00010 0.00002 -0.00008 1.83710 A27 1.94734 0.00000 -0.00001 -0.00001 -0.00002 1.94732 A28 1.95948 0.00000 -0.00010 0.00001 -0.00009 1.95938 A29 1.81611 0.00002 0.00034 0.00012 0.00046 1.81657 A30 1.95954 0.00000 0.00002 -0.00005 -0.00003 1.95951 A31 1.72156 -0.00001 0.00007 -0.00004 0.00004 1.72159 A32 1.90868 0.00000 -0.00008 0.00004 -0.00004 1.90863 A33 1.90863 0.00001 0.00000 0.00003 0.00003 1.90866 A34 1.90855 0.00001 0.00006 0.00001 0.00007 1.90862 A35 1.90885 -0.00001 -0.00007 -0.00001 -0.00009 1.90876 A36 2.07463 0.00000 0.00002 -0.00003 0.00000 2.07463 D1 0.00014 0.00000 -0.00007 -0.00004 -0.00010 0.00004 D2 -3.14133 0.00000 -0.00008 -0.00009 -0.00017 -3.14150 D3 -3.14145 0.00000 -0.00006 -0.00003 -0.00009 -3.14154 D4 0.00026 0.00000 -0.00008 -0.00009 -0.00017 0.00010 D5 -0.00005 0.00000 0.00008 -0.00007 0.00001 -0.00004 D6 3.14150 0.00000 0.00001 0.00009 0.00010 -3.14159 D7 3.14154 0.00000 0.00008 -0.00007 0.00000 3.14154 D8 -0.00010 0.00000 0.00001 0.00008 0.00009 -0.00001 D9 2.12926 0.00000 0.00008 0.00008 0.00016 2.12942 D10 -0.00035 0.00000 0.00021 0.00006 0.00027 -0.00008 D11 -2.13021 0.00001 0.00034 0.00012 0.00046 -2.12975 D12 -1.01233 0.00000 0.00009 0.00008 0.00017 -1.01216 D13 3.14125 0.00000 0.00022 0.00006 0.00028 3.14152 D14 1.01138 0.00001 0.00034 0.00013 0.00047 1.01185 D15 -0.00012 0.00000 0.00003 0.00009 0.00012 0.00000 D16 3.14150 0.00000 0.00010 -0.00005 0.00005 3.14155 D17 3.14134 0.00000 0.00005 0.00015 0.00019 3.14153 D18 -0.00023 0.00000 0.00012 0.00001 0.00013 -0.00010 D19 -2.12996 0.00001 0.00017 0.00011 0.00028 -2.12968 D20 -0.00004 0.00000 -0.00010 0.00007 -0.00003 -0.00006 D21 2.12980 -0.00001 -0.00014 0.00002 -0.00013 2.12968 D22 1.01176 0.00001 0.00016 0.00005 0.00020 1.01197 D23 -3.14150 0.00000 -0.00012 0.00001 -0.00010 3.14158 D24 -1.01166 -0.00001 -0.00016 -0.00004 -0.00020 -1.01186 D25 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D26 -3.14154 0.00000 0.00001 -0.00011 -0.00010 3.14155 D27 3.14158 0.00000 -0.00008 0.00011 0.00003 -3.14158 D28 0.00003 0.00000 -0.00006 0.00003 -0.00003 0.00000 D29 0.00007 0.00000 0.00002 -0.00007 -0.00005 0.00002 D30 -3.14153 0.00000 0.00003 -0.00008 -0.00004 -3.14157 D31 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D32 0.00003 0.00000 0.00002 0.00000 0.00002 0.00004 D33 -0.00005 0.00000 -0.00006 0.00012 0.00007 0.00002 D34 3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14156 D35 3.14155 0.00000 -0.00007 0.00013 0.00006 -3.14158 D36 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D37 0.00028 0.00000 -0.00023 -0.00001 -0.00025 0.00004 D38 1.99203 0.00001 -0.00016 0.00000 -0.00016 1.99186 D39 -1.99178 0.00000 -0.00019 0.00001 -0.00018 -1.99196 D40 -2.12160 0.00000 -0.00004 -0.00002 -0.00006 -2.12167 D41 -0.12986 0.00001 0.00003 -0.00001 0.00002 -0.12984 D42 2.16952 0.00001 0.00000 0.00000 0.00000 2.16952 D43 2.12239 -0.00001 -0.00034 -0.00012 -0.00046 2.12193 D44 -2.16905 0.00000 -0.00026 -0.00011 -0.00038 -2.16942 D45 0.13033 -0.00001 -0.00029 -0.00010 -0.00039 0.12994 D46 -0.00015 0.00000 0.00020 -0.00003 0.00016 0.00001 D47 -1.99200 0.00000 0.00023 -0.00006 0.00017 -1.99183 D48 1.99174 0.00001 0.00021 -0.00003 0.00018 1.99193 D49 2.12207 -0.00002 -0.00011 -0.00014 -0.00025 2.12182 D50 0.13022 -0.00001 -0.00008 -0.00016 -0.00024 0.12998 D51 -2.16922 -0.00001 -0.00010 -0.00013 -0.00023 -2.16945 D52 -2.12207 0.00001 0.00026 -0.00001 0.00025 -2.12181 D53 2.16926 0.00001 0.00030 -0.00004 0.00026 2.16953 D54 -0.13017 0.00001 0.00028 0.00000 0.00027 -0.12990 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000775 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-2.648280D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7796 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7793 -DE/DX = 0.0001 ! ! R18 R(8,19) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1298 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4225 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4477 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1322 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4209 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4002 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4119 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1879 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5391 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9926 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4683 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9925 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5392 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4013 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.411 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1877 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5811 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.256 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5875 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2627 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0662 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2718 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.59 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2626 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5741 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2698 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0552 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2734 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.638 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3592 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3565 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3516 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3688 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8675 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0081 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.985 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9919 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0151 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0031 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0056 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9968 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0056 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 121.9976 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0199 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0522 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -58.0023 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9801 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9478 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0069 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.9946 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9855 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.013 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0376 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0021 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0288 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9697 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 180.0052 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9639 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0009 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 180.0031 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0006 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0016 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0041 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.9962 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.9982 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0016 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0029 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9996 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -180.0027 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0002 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0161 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1348 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1208 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.559 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4403 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3042 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.6042 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.2771 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4673 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0087 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1333 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1186 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5857 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.461 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2871 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5856 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.2897 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -7.4584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.574047 -0.183014 0.016154 2 6 0 -4.155671 -0.211988 -0.022838 3 6 0 -3.431931 0.978412 -0.036484 4 6 0 -4.117737 2.201359 -0.011508 5 6 0 -5.512715 2.229871 0.026714 6 6 0 -6.248218 1.035977 0.040768 7 6 0 -6.241190 -1.515829 0.027702 8 6 0 -3.543886 -1.570964 -0.046803 9 1 0 -2.344046 0.961503 -0.066275 10 1 0 -3.554070 3.133559 -0.022162 11 1 0 -6.037586 3.184322 0.045861 12 1 0 -7.335890 1.063540 0.070604 13 1 0 -6.888811 -1.640493 0.920487 14 1 0 -2.853276 -1.723110 0.808717 15 16 0 -4.916244 -2.703071 -0.015171 16 8 0 -4.896957 -3.445103 1.226341 17 8 0 -4.965775 -3.431849 -1.263579 18 1 0 -6.937485 -1.631406 -0.828911 19 1 0 -2.901333 -1.713601 -0.940611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419207 0.000000 3 C 2.437281 1.393212 0.000000 4 C 2.794072 2.413672 1.402338 0.000000 5 C 2.413687 2.794047 2.428951 1.395793 0.000000 6 C 1.393216 2.437256 2.817934 2.428950 1.402336 7 C 1.490507 2.460070 3.757299 4.281130 3.815881 8 C 2.460065 1.490527 2.551854 3.815884 4.281126 9 H 3.427772 2.158925 1.088424 2.164768 3.414361 10 H 3.883481 3.399207 2.158652 1.089417 2.157621 11 H 3.399221 3.883458 3.415004 2.157621 1.089418 12 H 2.158923 3.427753 3.906354 3.414364 2.164769 13 H 2.161173 3.224987 4.441224 4.827762 4.203830 14 H 3.225313 2.161298 2.889192 4.203937 4.828064 15 S 2.604683 2.604616 3.969503 4.969010 4.969049 16 O 3.544605 3.544430 4.827889 5.832837 5.832974 17 O 3.544382 3.544462 4.827924 5.832657 5.832588 18 H 2.161236 3.225367 4.441621 4.827962 4.203752 19 H 3.225135 2.161137 2.888929 4.203544 4.827629 6 7 8 9 10 6 C 0.000000 7 C 2.551849 0.000000 8 C 3.757289 2.698896 0.000000 9 H 3.906349 4.618846 2.802389 0.000000 10 H 3.415003 5.370280 4.704598 2.486750 0.000000 11 H 2.158652 4.704594 5.370276 4.312277 2.484966 12 H 1.088430 2.802383 4.618840 4.994762 4.312278 13 H 2.889248 1.109963 3.482672 5.329068 5.899207 14 H 4.441615 3.482946 1.109958 2.869160 4.976817 15 S 3.969605 1.779569 1.779335 4.477490 5.993481 16 O 4.828205 2.639279 2.638956 5.254178 6.829414 17 O 4.827779 2.639172 2.639168 5.254384 6.829247 18 H 2.889007 1.109942 3.483082 5.329585 5.899426 19 H 4.441275 3.483015 1.110006 2.869009 4.976401 11 12 13 14 15 11 H 0.000000 12 H 2.486749 0.000000 13 H 4.976785 2.869490 0.000000 14 H 5.899548 5.329545 4.037928 0.000000 15 S 5.993541 4.477655 2.428075 2.427952 0.000000 16 O 6.829630 5.254710 2.705115 2.704866 1.446490 17 O 6.829139 5.254142 3.417188 3.417142 1.446407 18 H 4.976573 2.868900 1.750098 4.401250 2.428179 19 H 5.899056 5.329198 4.401024 1.750014 2.428035 16 17 18 19 16 O 0.000000 17 O 2.490906 0.000000 18 H 3.417208 2.705212 0.000000 19 H 3.417059 2.705293 4.038534 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 0.698665 -0.709641 -0.000185 2 6 0 0.698631 0.709566 -0.000086 3 6 0 1.903560 1.408983 -0.000030 4 6 0 3.112275 0.697954 0.000074 5 6 0 3.112324 -0.697838 0.000103 6 6 0 1.903661 -1.408951 -0.000057 7 6 0 -0.647496 -1.349532 -0.000428 8 6 0 -0.647597 1.349363 0.000114 9 1 0 1.908848 2.497394 -0.000042 10 1 0 4.055789 1.242575 0.000170 11 1 0 4.055878 -1.242391 0.000248 12 1 0 1.909030 -2.497368 -0.000041 13 1 0 -0.781293 -2.018699 -0.875832 14 1 0 -0.781574 2.019228 -0.874722 15 16 0 -1.807477 0.000026 0.000092 16 8 0 -2.543202 0.000410 -1.245317 17 8 0 -2.542889 -0.000403 1.245589 18 1 0 -0.781305 -2.019589 0.874266 19 1 0 -0.781150 2.018945 0.875292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275410 0.6758401 0.5999901 ********************************************************************** 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 -- -1.17793 -1.11934 -1.04468 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64536 -0.59844 -0.59571 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54851 -0.53902 -0.53415 -0.52354 -0.52251 Alpha occ. eigenvalues -- -0.48034 -0.47608 -0.45928 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37286 -0.36101 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02411 0.07692 0.09669 Alpha virt. eigenvalues -- 0.10710 0.12247 0.13358 0.13876 0.14560 Alpha virt. eigenvalues -- 0.15940 0.16283 0.16477 0.16959 0.17227 Alpha virt. eigenvalues -- 0.17724 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21152 0.21495 0.32224 0.32733 Alpha virt. eigenvalues -- 0.32962 0.34537 0.36206 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11934 -1.04468 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37294 -0.00026 -0.23064 -0.28952 2 1PX -0.06148 0.09871 0.00030 0.17683 -0.02738 3 1PY 0.04083 0.06813 -0.00008 -0.04607 0.20379 4 1PZ 0.00000 0.00001 0.01281 -0.00001 0.00002 5 2 C 1S 0.19734 0.37296 -0.00032 -0.23072 0.28937 6 1PX -0.06150 0.09871 0.00031 0.17685 0.02742 7 1PY -0.04082 -0.06812 0.00004 0.04603 0.20384 8 1PZ 0.00001 0.00000 0.01281 -0.00002 0.00003 9 3 C 1S 0.06679 0.33437 0.00024 0.13761 0.38406 10 1PX -0.03216 -0.01605 0.00022 0.14983 -0.05672 11 1PY -0.02940 -0.13000 -0.00009 -0.04885 -0.00718 12 1PZ 0.00000 0.00000 0.00267 0.00000 0.00001 13 4 C 1S 0.03570 0.31605 0.00055 0.35824 0.15503 14 1PX -0.02234 -0.11103 -0.00006 -0.02774 -0.07835 15 1PY -0.00805 -0.06032 -0.00012 -0.07519 0.11339 16 1PZ 0.00000 -0.00001 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31604 0.00056 0.35826 -0.15490 18 1PX -0.02234 -0.11103 -0.00007 -0.02776 0.07835 19 1PY 0.00805 0.06032 0.00011 0.07517 0.11342 20 1PZ 0.00000 -0.00001 0.00056 -0.00001 0.00001 21 6 C 1S 0.06678 0.33435 0.00029 0.13768 -0.38404 22 1PX -0.03216 -0.01606 0.00020 0.14980 0.05679 23 1PY 0.02940 0.13000 0.00009 0.04886 -0.00718 24 1PZ 0.00000 0.00000 0.00267 0.00001 0.00001 25 7 C 1S 0.24856 0.08740 -0.00043 -0.28027 -0.30515 26 1PX -0.03783 0.09860 -0.00006 -0.07436 -0.07721 27 1PY 0.10562 0.02278 -0.00013 -0.06471 0.02096 28 1PZ 0.00004 0.00000 0.05005 -0.00008 0.00000 29 8 C 1S 0.24867 0.08740 -0.00053 -0.28041 0.30507 30 1PX -0.03786 0.09862 -0.00005 -0.07439 0.07717 31 1PY -0.10564 -0.02276 0.00011 0.06470 0.02101 32 1PZ 0.00000 -0.00001 0.05007 -0.00007 0.00001 33 9 H 1S 0.01993 0.09571 0.00006 0.03824 0.17244 34 10 H 1S 0.00704 0.08881 0.00020 0.13348 0.06552 35 11 H 1S 0.00704 0.08881 0.00020 0.13348 -0.06547 36 12 H 1S 0.01992 0.09570 0.00008 0.03828 -0.17243 37 13 H 1S 0.08548 0.02939 -0.02121 -0.09912 -0.13856 38 14 H 1S 0.08551 0.02938 -0.02126 -0.09917 0.13854 39 15 S 1S 0.62022 -0.17518 -0.00010 0.05213 0.00000 40 1PX -0.05318 0.13033 -0.00031 -0.25448 0.00000 41 1PY 0.00003 0.00000 -0.00017 -0.00004 0.12057 42 1PZ 0.00010 -0.00010 0.45512 -0.00064 0.00007 43 1D 0 0.04019 -0.02980 0.00009 0.04991 0.00000 44 1D+1 -0.00002 0.00002 -0.09997 0.00015 -0.00001 45 1D-1 -0.00003 0.00002 0.00000 -0.00003 0.00000 46 1D+2 0.01767 -0.00610 0.00001 0.01160 0.00000 47 1D-2 0.00001 0.00000 0.00003 -0.00001 0.01982 48 16 O 1S 0.32644 -0.17526 -0.58691 0.25086 -0.00007 49 1PX 0.12036 -0.03554 -0.13611 0.01100 -0.00001 50 1PY -0.00006 0.00003 0.00004 -0.00004 0.02789 51 1PZ 0.20514 -0.09348 -0.15661 0.09988 -0.00001 52 17 O 1S 0.32669 -0.17548 0.58748 0.24911 0.00006 53 1PX 0.12038 -0.03557 0.13605 0.01058 0.00001 54 1PY 0.00008 -0.00003 0.00005 0.00003 0.02789 55 1PZ -0.20525 0.09355 -0.15680 -0.09942 -0.00001 56 18 H 1S 0.08547 0.02938 0.02090 -0.09917 -0.13857 57 19 H 1S 0.08551 0.02939 0.02087 -0.09924 0.13855 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76059 -0.72277 1 1 C 1S -0.05276 -0.22489 0.20008 -0.24562 -0.06343 2 1PX 0.17180 -0.19159 -0.07533 -0.09796 0.11077 3 1PY 0.03512 -0.05683 0.31935 0.15742 0.09852 4 1PZ 0.00004 -0.00002 0.00001 -0.00002 0.00005 5 2 C 1S 0.05246 -0.22502 0.20018 0.24559 -0.06334 6 1PX -0.17194 -0.19142 -0.07531 0.09786 0.11084 7 1PY 0.03519 0.05673 -0.31930 0.15756 -0.09846 8 1PZ 0.00003 0.00001 -0.00003 0.00000 -0.00001 9 3 C 1S -0.29569 -0.16061 -0.30734 0.07733 0.08787 10 1PX -0.13190 0.17539 -0.02061 -0.32333 0.06180 11 1PY 0.00997 0.02236 -0.18920 -0.00580 -0.02918 12 1PZ 0.00000 0.00002 -0.00001 -0.00002 0.00000 13 4 C 1S -0.24096 0.32283 0.09270 -0.28159 -0.06368 14 1PX 0.06925 0.14483 0.11907 -0.05306 -0.14106 15 1PY -0.16982 -0.12237 -0.19275 -0.18930 0.07426 16 1PZ 0.00001 0.00002 0.00001 0.00000 -0.00002 17 5 C 1S 0.24132 0.32257 0.09277 0.28162 -0.06357 18 1PX -0.06912 0.14489 0.11906 0.05312 -0.14102 19 1PY -0.16971 0.12256 0.19271 -0.18931 -0.07434 20 1PZ -0.00001 0.00002 0.00001 0.00001 -0.00001 21 6 C 1S 0.29557 -0.16086 -0.30735 -0.07731 0.08781 22 1PX 0.13211 0.17521 -0.02054 0.32334 0.06192 23 1PY 0.00995 -0.02236 0.18919 -0.00586 0.02918 24 1PZ 0.00002 0.00002 0.00000 0.00004 0.00002 25 7 C 1S -0.38415 0.24489 -0.16190 0.17558 -0.14970 26 1PX 0.02040 -0.09927 0.06432 -0.20998 -0.18813 27 1PY 0.02817 0.01698 0.16505 -0.04854 0.22166 28 1PZ 0.00002 0.00000 0.00003 -0.00005 0.00009 29 8 C 1S 0.38434 0.24448 -0.16188 -0.17544 -0.14979 30 1PX -0.02053 -0.09930 0.06440 0.21006 -0.18812 31 1PY 0.02819 -0.01703 -0.16507 -0.04843 -0.22181 32 1PZ 0.00002 0.00001 -0.00003 -0.00003 -0.00001 33 9 H 1S -0.12765 -0.05758 -0.25065 0.02973 0.02044 34 10 H 1S -0.12159 0.18163 0.04465 -0.21184 -0.08177 35 11 H 1S 0.12178 0.18149 0.04469 0.21188 -0.08168 36 12 H 1S 0.12761 -0.05769 -0.25065 -0.02968 0.02041 37 13 H 1S -0.17966 0.10686 -0.13435 0.11085 -0.13508 38 14 H 1S 0.17974 0.10665 -0.13439 -0.11075 -0.13519 39 15 S 1S 0.00006 0.12756 -0.02470 -0.00005 0.39204 40 1PX 0.00012 0.20992 -0.00845 -0.00002 0.12894 41 1PY 0.20759 -0.00008 -0.00003 -0.21006 -0.00003 42 1PZ 0.00007 0.00000 0.00000 -0.00007 -0.00001 43 1D 0 -0.00003 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0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23311 32 1PZ 0.00000 1.25927 33 9 H 1S 0.00000 0.00000 0.84248 34 10 H 1S 0.00000 0.00000 0.00000 0.84886 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84886 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84248 37 13 H 1S 0.00000 0.77287 38 14 H 1S 0.00000 0.00000 0.77284 39 15 S 1S 0.00000 0.00000 0.00000 1.21562 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65770 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67440 42 1PZ 0.00000 0.63877 43 1D 0 0.00000 0.00000 0.12833 44 1D+1 0.00000 0.00000 0.00000 0.09425 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05865 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01415 47 1D-2 0.00000 0.07361 48 16 O 1S 0.00000 0.00000 1.87848 49 1PX 0.00000 0.00000 0.00000 1.72640 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83955 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47983 52 17 O 1S 0.00000 1.87844 53 1PX 0.00000 0.00000 1.72645 54 1PY 0.00000 0.00000 0.00000 1.83951 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47978 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77288 57 19 H 1S 0.00000 0.77285 Gross orbital populations: 1 1 1 C 1S 1.08285 2 1PX 0.92099 3 1PY 0.94869 4 1PZ 1.00440 5 2 C 1S 1.08285 6 1PX 0.92095 7 1PY 0.94870 8 1PZ 1.00444 9 3 C 1S 1.10634 10 1PX 0.97272 11 1PY 1.07362 12 1PZ 1.01699 13 4 C 1S 1.10574 14 1PX 1.03959 15 1PY 0.99564 16 1PZ 0.99625 17 5 C 1S 1.10574 18 1PX 1.03960 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10634 22 1PX 0.97272 23 1PY 1.07362 24 1PZ 1.01698 25 7 C 1S 1.14666 26 1PX 1.15817 27 1PY 1.23311 28 1PZ 1.25921 29 8 C 1S 1.14665 30 1PX 1.15820 31 1PY 1.23311 32 1PZ 1.25927 33 9 H 1S 0.84248 34 10 H 1S 0.84886 35 11 H 1S 0.84886 36 12 H 1S 0.84248 37 13 H 1S 0.77287 38 14 H 1S 0.77284 39 15 S 1S 1.21562 40 1PX 0.65770 41 1PY 0.67440 42 1PZ 0.63877 43 1D 0 0.12833 44 1D+1 0.09425 45 1D-1 0.05865 46 1D+2 0.01415 47 1D-2 0.07361 48 16 O 1S 1.87848 49 1PX 1.72640 50 1PY 1.83955 51 1PZ 1.47983 52 17 O 1S 1.87844 53 1PX 1.72645 54 1PY 1.83951 55 1PZ 1.47978 56 18 H 1S 0.77288 57 19 H 1S 0.77285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956928 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956930 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169665 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137214 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137209 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169662 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797142 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797225 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842480 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848857 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848857 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842476 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772837 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555488 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924252 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924178 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772881 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772846 Mulliken charges: 1 1 C 0.043072 2 C 0.043070 3 C -0.169665 4 C -0.137214 5 C -0.137209 6 C -0.169662 7 C -0.797142 8 C -0.797225 9 H 0.157520 10 H 0.151143 11 H 0.151143 12 H 0.157524 13 H 0.227126 14 H 0.227163 15 S 2.444512 16 O -0.924252 17 O -0.924178 18 H 0.227119 19 H 0.227154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043072 2 C 0.043070 3 C -0.012144 4 C 0.013929 5 C 0.013935 6 C -0.012139 7 C -0.342897 8 C -0.342908 15 S 2.444512 16 O -0.924252 17 O -0.924178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5817 Y= 0.0010 Z= 0.0003 Tot= 5.5817 N-N= 3.409539288420D+02 E-N=-6.097501228963D+02 KE=-3.445631430965D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177926 -1.008005 2 O -1.119344 -1.081503 3 O -1.044683 -0.846538 4 O -1.031755 -0.985976 5 O -0.998157 -1.003175 6 O -0.914638 -0.917611 7 O -0.892811 -0.861529 8 O -0.793111 -0.778433 9 O -0.760588 -0.732019 10 O -0.722770 -0.650960 11 O -0.645361 -0.624191 12 O -0.598442 -0.585367 13 O -0.595708 -0.562525 14 O -0.595342 -0.506931 15 O -0.555592 -0.499034 16 O -0.548510 -0.543521 17 O -0.539022 -0.473672 18 O -0.534147 -0.487139 19 O -0.523544 -0.436731 20 O -0.522512 -0.393927 21 O -0.480336 -0.458377 22 O -0.476084 -0.442101 23 O -0.459282 -0.434136 24 O -0.433018 -0.302705 25 O -0.428150 -0.264089 26 O -0.421118 -0.258113 27 O -0.406538 -0.303769 28 O -0.372859 -0.395687 29 O -0.361007 -0.390393 30 V -0.007548 -0.287264 31 V -0.007467 -0.285220 32 V 0.024109 -0.191574 33 V 0.076919 -0.243511 34 V 0.096689 -0.192233 35 V 0.107098 -0.157885 36 V 0.122469 -0.172052 37 V 0.133577 -0.124053 38 V 0.138763 -0.114772 39 V 0.145595 -0.223744 40 V 0.159399 -0.193459 41 V 0.162825 -0.175631 42 V 0.164767 -0.183476 43 V 0.169590 -0.270405 44 V 0.172269 -0.200692 45 V 0.177241 -0.212014 46 V 0.187933 -0.248185 47 V 0.197849 -0.259592 48 V 0.204110 -0.266031 49 V 0.206690 -0.257919 50 V 0.209462 -0.234420 51 V 0.211517 -0.228981 52 V 0.214949 -0.200647 53 V 0.322238 -0.117596 54 V 0.327326 -0.116751 55 V 0.329622 -0.111708 56 V 0.345369 -0.076462 57 V 0.362061 -0.039399 Total kinetic energy from orbitals=-3.445631430965D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8O2S1|EM2815|18-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-5.5740466119,-0.1830137619,0.01 61539682|C,-4.1556712369,-0.2119883377,-0.0228380345|C,-3.4319313329,0 .978411961,-0.036484162|C,-4.1177367439,2.2013587737,-0.011508075|C,-5 .5127145581,2.2298711573,0.0267143076|C,-6.2482179699,1.0359770846,0.0 407676326|C,-6.2411902929,-1.5158288032,0.0277022008|C,-3.5438864566,- 1.5709639913,-0.0468027163|H,-2.3440460597,0.9615033229,-0.0662753636| H,-3.5540698837,3.1335585899,-0.0221620851|H,-6.0375857581,3.184321857 1,0.0458606089|H,-7.335889524,1.0635395195,0.0706039333|H,-6.888810743 3,-1.6404926054,0.9204870382|H,-2.8532758709,-1.7231101184,0.808717360 3|S,-4.9162438786,-2.7030711122,-0.0151711861|O,-4.8969568586,-3.44510 28872,1.2263406218|O,-4.9657753984,-3.4318494693,-1.263579423|H,-6.937 485217,-1.6314062553,-0.8289107025|H,-2.9013329848,-1.713601074,-0.940 6106837||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016451|RMSD=6.432e- 009|RMSF=2.445e-005|Dipole=0.0454866,2.1955205,0.0100471|PG=C01 [X(C8H 8O2S1)]||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 3 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 12:58:41 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.5740466119,-0.1830137619,0.0161539682 C,0,-4.1556712369,-0.2119883377,-0.0228380345 C,0,-3.4319313329,0.978411961,-0.036484162 C,0,-4.1177367439,2.2013587737,-0.011508075 C,0,-5.5127145581,2.2298711573,0.0267143076 C,0,-6.2482179699,1.0359770846,0.0407676326 C,0,-6.2411902929,-1.5158288032,0.0277022008 C,0,-3.5438864566,-1.5709639913,-0.0468027163 H,0,-2.3440460597,0.9615033229,-0.0662753636 H,0,-3.5540698837,3.1335585899,-0.0221620851 H,0,-6.0375857581,3.1843218571,0.0458606089 H,0,-7.335889524,1.0635395195,0.0706039333 H,0,-6.8888107433,-1.6404926054,0.9204870382 H,0,-2.8532758709,-1.7231101184,0.8087173603 S,0,-4.9162438786,-2.7030711122,-0.0151711861 O,0,-4.8969568586,-3.4451028872,1.2263406218 O,0,-4.9657753984,-3.4318494693,-1.263579423 H,0,-6.937485217,-1.6314062553,-0.8289107025 H,0,-2.9013329848,-1.713601074,-0.9406106837 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7796 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7793 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1298 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4225 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4477 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1322 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4209 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4002 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4119 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1879 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5391 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9926 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4683 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9925 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5392 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4013 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.411 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1877 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5811 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.256 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.5875 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2627 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0662 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2718 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.59 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2626 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5741 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2698 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0552 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2734 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.638 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3592 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3565 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3516 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3688 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8675 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0081 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.985 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9919 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0151 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0031 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9944 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9968 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0056 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 121.9976 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0199 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.0522 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -58.0023 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9801 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.9478 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0069 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9946 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9855 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.013 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0376 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -0.0021 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0288 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9697 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9948 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.9639 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0009 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9969 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9994 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0016 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0041 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9962 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9982 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0016 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0029 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9996 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.9973 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0002 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0161 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1348 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.1208 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.559 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.4403 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.3042 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.6042 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -124.2771 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 7.4673 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0087 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1333 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.1186 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5857 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.461 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.2871 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.5856 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 124.2897 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -7.4584 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.574047 -0.183014 0.016154 2 6 0 -4.155671 -0.211988 -0.022838 3 6 0 -3.431931 0.978412 -0.036484 4 6 0 -4.117737 2.201359 -0.011508 5 6 0 -5.512715 2.229871 0.026714 6 6 0 -6.248218 1.035977 0.040768 7 6 0 -6.241190 -1.515829 0.027702 8 6 0 -3.543886 -1.570964 -0.046803 9 1 0 -2.344046 0.961503 -0.066275 10 1 0 -3.554070 3.133559 -0.022162 11 1 0 -6.037586 3.184322 0.045861 12 1 0 -7.335890 1.063540 0.070604 13 1 0 -6.888811 -1.640493 0.920487 14 1 0 -2.853276 -1.723110 0.808717 15 16 0 -4.916244 -2.703071 -0.015171 16 8 0 -4.896957 -3.445103 1.226341 17 8 0 -4.965775 -3.431849 -1.263579 18 1 0 -6.937485 -1.631406 -0.828911 19 1 0 -2.901333 -1.713601 -0.940611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419207 0.000000 3 C 2.437281 1.393212 0.000000 4 C 2.794072 2.413672 1.402338 0.000000 5 C 2.413687 2.794047 2.428951 1.395793 0.000000 6 C 1.393216 2.437256 2.817934 2.428950 1.402336 7 C 1.490507 2.460070 3.757299 4.281130 3.815881 8 C 2.460065 1.490527 2.551854 3.815884 4.281126 9 H 3.427772 2.158925 1.088424 2.164768 3.414361 10 H 3.883481 3.399207 2.158652 1.089417 2.157621 11 H 3.399221 3.883458 3.415004 2.157621 1.089418 12 H 2.158923 3.427753 3.906354 3.414364 2.164769 13 H 2.161173 3.224987 4.441224 4.827762 4.203830 14 H 3.225313 2.161298 2.889192 4.203937 4.828064 15 S 2.604683 2.604616 3.969503 4.969010 4.969049 16 O 3.544605 3.544430 4.827889 5.832837 5.832974 17 O 3.544382 3.544462 4.827924 5.832657 5.832588 18 H 2.161236 3.225367 4.441621 4.827962 4.203752 19 H 3.225135 2.161137 2.888929 4.203544 4.827629 6 7 8 9 10 6 C 0.000000 7 C 2.551849 0.000000 8 C 3.757289 2.698896 0.000000 9 H 3.906349 4.618846 2.802389 0.000000 10 H 3.415003 5.370280 4.704598 2.486750 0.000000 11 H 2.158652 4.704594 5.370276 4.312277 2.484966 12 H 1.088430 2.802383 4.618840 4.994762 4.312278 13 H 2.889248 1.109963 3.482672 5.329068 5.899207 14 H 4.441615 3.482946 1.109958 2.869160 4.976817 15 S 3.969605 1.779569 1.779335 4.477490 5.993481 16 O 4.828205 2.639279 2.638956 5.254178 6.829414 17 O 4.827779 2.639172 2.639168 5.254384 6.829247 18 H 2.889007 1.109942 3.483082 5.329585 5.899426 19 H 4.441275 3.483015 1.110006 2.869009 4.976401 11 12 13 14 15 11 H 0.000000 12 H 2.486749 0.000000 13 H 4.976785 2.869490 0.000000 14 H 5.899548 5.329545 4.037928 0.000000 15 S 5.993541 4.477655 2.428075 2.427952 0.000000 16 O 6.829630 5.254710 2.705115 2.704866 1.446490 17 O 6.829139 5.254142 3.417188 3.417142 1.446407 18 H 4.976573 2.868900 1.750098 4.401250 2.428179 19 H 5.899056 5.329198 4.401024 1.750014 2.428035 16 17 18 19 16 O 0.000000 17 O 2.490906 0.000000 18 H 3.417208 2.705212 0.000000 19 H 3.417059 2.705293 4.038534 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 0.698665 -0.709641 -0.000185 2 6 0 0.698631 0.709566 -0.000086 3 6 0 1.903560 1.408983 -0.000030 4 6 0 3.112275 0.697954 0.000074 5 6 0 3.112324 -0.697838 0.000103 6 6 0 1.903661 -1.408951 -0.000057 7 6 0 -0.647496 -1.349532 -0.000428 8 6 0 -0.647597 1.349363 0.000114 9 1 0 1.908848 2.497394 -0.000042 10 1 0 4.055789 1.242575 0.000170 11 1 0 4.055878 -1.242391 0.000248 12 1 0 1.909030 -2.497368 -0.000041 13 1 0 -0.781293 -2.018699 -0.875832 14 1 0 -0.781574 2.019228 -0.874722 15 16 0 -1.807477 0.000026 0.000092 16 8 0 -2.543202 0.000410 -1.245317 17 8 0 -2.542889 -0.000403 1.245589 18 1 0 -0.781305 -2.019589 0.874266 19 1 0 -0.781150 2.018945 0.875292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275410 0.6758401 0.5999901 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320285514115 -1.341026776722 -0.000350060694 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 1.320220820837 1.340885836916 -0.000163189234 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 3.597207553410 2.662591520216 -0.000057332287 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 5.881346750093 1.318942749369 0.000139593571 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.881439071236 -1.318723018534 0.000194741440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.597398783872 -2.662531988800 -0.000107596802 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 C7 Shell 7 SP 6 bf 25 - 28 -1.223589496488 -2.550246802178 -0.000809578897 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 C8 Shell 8 SP 6 bf 29 - 32 -1.223781103340 2.549927125690 0.000214897909 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 H9 Shell 9 S 6 bf 33 - 33 3.607200019256 4.719391375817 -0.000079934708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.664330311841 2.348125767685 0.000321137363 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 H11 Shell 11 S 6 bf 35 - 35 7.664498071083 -2.347779064307 0.000467741234 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 H12 Shell 12 S 6 bf 36 - 36 3.607543303382 -4.719341097945 -0.000076755555 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.476429661823 -3.814788889051 -1.655083323064 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 -1.476960301984 3.815788233412 -1.652984840450 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.415636401214 0.000049502239 0.000173351705 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 O16 Shell 16 SP 6 bf 48 - 51 -4.805955287339 0.000775492791 -2.353308288912 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 O17 Shell 17 SP 6 bf 52 - 55 -4.805363968067 -0.000760934945 2.353821879251 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.476452578913 -3.816469942202 1.652122829584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.476160062578 3.815253242258 1.654061945550 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9539288420 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Terminal Diene\Cheletropic\E3 Cheletropic Minimum Prod 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) = -0.101645141296 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11934 -1.04468 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76059 -0.72277 Alpha occ. eigenvalues -- -0.64536 -0.59844 -0.59571 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54851 -0.53902 -0.53415 -0.52354 -0.52251 Alpha occ. eigenvalues -- -0.48034 -0.47608 -0.45928 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37286 -0.36101 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02411 0.07692 0.09669 Alpha virt. eigenvalues -- 0.10710 0.12247 0.13358 0.13876 0.14560 Alpha virt. eigenvalues -- 0.15940 0.16283 0.16477 0.16959 0.17227 Alpha virt. eigenvalues -- 0.17724 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21152 0.21495 0.32224 0.32733 Alpha virt. eigenvalues -- 0.32962 0.34537 0.36206 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11934 -1.04468 -1.03176 -0.99816 1 1 C 1S 0.19731 0.37294 -0.00026 -0.23064 -0.28952 2 1PX -0.06148 0.09871 0.00030 0.17683 -0.02738 3 1PY 0.04083 0.06813 -0.00008 -0.04607 0.20379 4 1PZ 0.00000 0.00001 0.01281 -0.00001 0.00002 5 2 C 1S 0.19734 0.37296 -0.00032 -0.23072 0.28937 6 1PX -0.06150 0.09871 0.00031 0.17685 0.02742 7 1PY -0.04082 -0.06812 0.00004 0.04603 0.20384 8 1PZ 0.00001 0.00000 0.01281 -0.00002 0.00003 9 3 C 1S 0.06679 0.33437 0.00024 0.13761 0.38406 10 1PX -0.03216 -0.01605 0.00022 0.14983 -0.05672 11 1PY -0.02940 -0.13000 -0.00009 -0.04885 -0.00718 12 1PZ 0.00000 0.00000 0.00267 0.00000 0.00001 13 4 C 1S 0.03570 0.31605 0.00055 0.35824 0.15503 14 1PX -0.02234 -0.11103 -0.00006 -0.02774 -0.07835 15 1PY -0.00805 -0.06032 -0.00012 -0.07519 0.11339 16 1PZ 0.00000 -0.00001 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31604 0.00056 0.35826 -0.15490 18 1PX -0.02234 -0.11103 -0.00007 -0.02776 0.07835 19 1PY 0.00805 0.06032 0.00011 0.07517 0.11342 20 1PZ 0.00000 -0.00001 0.00056 -0.00001 0.00001 21 6 C 1S 0.06678 0.33435 0.00029 0.13768 -0.38404 22 1PX -0.03216 -0.01606 0.00020 0.14980 0.05679 23 1PY 0.02940 0.13000 0.00009 0.04886 -0.00718 24 1PZ 0.00000 0.00000 0.00267 0.00001 0.00001 25 7 C 1S 0.24856 0.08740 -0.00043 -0.28027 -0.30515 26 1PX -0.03783 0.09860 -0.00006 -0.07436 -0.07721 27 1PY 0.10562 0.02278 -0.00013 -0.06471 0.02096 28 1PZ 0.00004 0.00000 0.05005 -0.00008 0.00000 29 8 C 1S 0.24867 0.08740 -0.00053 -0.28041 0.30507 30 1PX -0.03786 0.09862 -0.00005 -0.07439 0.07717 31 1PY -0.10564 -0.02276 0.00011 0.06470 0.02101 32 1PZ 0.00000 -0.00001 0.05007 -0.00007 0.00001 33 9 H 1S 0.01993 0.09571 0.00006 0.03824 0.17244 34 10 H 1S 0.00704 0.08881 0.00020 0.13348 0.06552 35 11 H 1S 0.00704 0.08881 0.00020 0.13348 -0.06547 36 12 H 1S 0.01992 0.09570 0.00008 0.03828 -0.17243 37 13 H 1S 0.08548 0.02939 -0.02121 -0.09912 -0.13856 38 14 H 1S 0.08551 0.02938 -0.02126 -0.09917 0.13854 39 15 S 1S 0.62022 -0.17518 -0.00010 0.05213 0.00000 40 1PX -0.05318 0.13033 -0.00031 -0.25448 0.00000 41 1PY 0.00003 0.00000 -0.00017 -0.00004 0.12057 42 1PZ 0.00010 -0.00010 0.45512 -0.00064 0.00007 43 1D 0 0.04019 -0.02980 0.00009 0.04991 0.00000 44 1D+1 -0.00002 0.00002 -0.09997 0.00015 -0.00001 45 1D-1 -0.00003 0.00002 0.00000 -0.00003 0.00000 46 1D+2 0.01767 -0.00610 0.00001 0.01160 0.00000 47 1D-2 0.00001 0.00000 0.00003 -0.00001 0.01982 48 16 O 1S 0.32644 -0.17526 -0.58691 0.25086 -0.00007 49 1PX 0.12036 -0.03554 -0.13611 0.01100 -0.00001 50 1PY -0.00006 0.00003 0.00004 -0.00004 0.02789 51 1PZ 0.20514 -0.09348 -0.15661 0.09988 -0.00001 52 17 O 1S 0.32669 -0.17548 0.58748 0.24911 0.00006 53 1PX 0.12038 -0.03557 0.13605 0.01058 0.00001 54 1PY 0.00008 -0.00003 0.00005 0.00003 0.02789 55 1PZ -0.20525 0.09355 -0.15680 -0.09942 -0.00001 56 18 H 1S 0.08547 0.02938 0.02090 -0.09917 -0.13857 57 19 H 1S 0.08551 0.02939 0.02087 -0.09924 0.13855 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76059 -0.72277 1 1 C 1S -0.05276 -0.22489 0.20008 -0.24562 -0.06343 2 1PX 0.17180 -0.19159 -0.07533 -0.09796 0.11077 3 1PY 0.03512 -0.05683 0.31935 0.15742 0.09852 4 1PZ 0.00004 -0.00002 0.00001 -0.00002 0.00005 5 2 C 1S 0.05246 -0.22502 0.20018 0.24559 -0.06334 6 1PX -0.17194 -0.19142 -0.07531 0.09786 0.11084 7 1PY 0.03519 0.05673 -0.31930 0.15756 -0.09846 8 1PZ 0.00003 0.00001 -0.00003 0.00000 -0.00001 9 3 C 1S -0.29569 -0.16061 -0.30734 0.07733 0.08787 10 1PX -0.13190 0.17539 -0.02061 -0.32333 0.06180 11 1PY 0.00997 0.02236 -0.18920 -0.00580 -0.02918 12 1PZ 0.00000 0.00002 -0.00001 -0.00002 0.00000 13 4 C 1S -0.24096 0.32283 0.09270 -0.28159 -0.06368 14 1PX 0.06925 0.14483 0.11907 -0.05306 -0.14106 15 1PY -0.16982 -0.12237 -0.19275 -0.18930 0.07426 16 1PZ 0.00001 0.00002 0.00001 0.00000 -0.00002 17 5 C 1S 0.24132 0.32257 0.09277 0.28162 -0.06357 18 1PX -0.06912 0.14489 0.11906 0.05312 -0.14102 19 1PY -0.16971 0.12256 0.19271 -0.18931 -0.07434 20 1PZ -0.00001 0.00002 0.00001 0.00001 -0.00001 21 6 C 1S 0.29557 -0.16086 -0.30735 -0.07731 0.08781 22 1PX 0.13211 0.17521 -0.02054 0.32334 0.06192 23 1PY 0.00995 -0.02236 0.18919 -0.00586 0.02918 24 1PZ 0.00002 0.00002 0.00000 0.00004 0.00002 25 7 C 1S -0.38415 0.24489 -0.16190 0.17558 -0.14970 26 1PX 0.02040 -0.09927 0.06432 -0.20998 -0.18813 27 1PY 0.02817 0.01698 0.16505 -0.04854 0.22166 28 1PZ 0.00002 0.00000 0.00003 -0.00005 0.00009 29 8 C 1S 0.38434 0.24448 -0.16188 -0.17544 -0.14979 30 1PX -0.02053 -0.09930 0.06440 0.21006 -0.18812 31 1PY 0.02819 -0.01703 -0.16507 -0.04843 -0.22181 32 1PZ 0.00002 0.00001 -0.00003 -0.00003 -0.00001 33 9 H 1S -0.12765 -0.05758 -0.25065 0.02973 0.02044 34 10 H 1S -0.12159 0.18163 0.04465 -0.21184 -0.08177 35 11 H 1S 0.12178 0.18149 0.04469 0.21188 -0.08168 36 12 H 1S 0.12761 -0.05769 -0.25065 -0.02968 0.02041 37 13 H 1S -0.17966 0.10686 -0.13435 0.11085 -0.13508 38 14 H 1S 0.17974 0.10665 -0.13439 -0.11075 -0.13519 39 15 S 1S 0.00006 0.12756 -0.02470 -0.00005 0.39204 40 1PX 0.00012 0.20992 -0.00845 -0.00002 0.12894 41 1PY 0.20759 -0.00008 -0.00003 -0.21006 -0.00003 42 1PZ 0.00007 0.00000 0.00000 -0.00007 -0.00001 43 1D 0 -0.00003 -0.04122 0.00724 0.00001 -0.01806 44 1D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 45 1D-1 -0.00001 0.00003 -0.00001 0.00001 0.00001 46 1D+2 -0.00001 -0.02025 0.01690 0.00000 -0.00974 47 1D-2 0.03248 -0.00001 0.00000 -0.02235 0.00000 48 16 O 1S -0.00017 -0.22339 0.05095 0.00007 -0.38920 49 1PX 0.00001 0.03442 -0.00709 -0.00002 0.13480 50 1PY 0.05630 -0.00001 -0.00001 -0.08294 -0.00007 51 1PZ -0.00001 -0.03051 -0.00385 -0.00004 0.16285 52 17 O 1S -0.00011 -0.22327 0.05092 0.00005 -0.38920 53 1PX 0.00002 0.03446 -0.00709 -0.00001 0.13480 54 1PY 0.05631 -0.00004 -0.00001 -0.08295 0.00004 55 1PZ 0.00004 0.03048 0.00385 -0.00001 -0.16291 56 18 H 1S -0.17965 0.10685 -0.13441 0.11083 -0.13510 57 19 H 1S 0.17974 0.10664 -0.13438 -0.11072 -0.13520 11 12 13 14 15 O O O O O Eigenvalues -- -0.64536 -0.59844 -0.59571 -0.59534 -0.55559 1 1 C 1S 0.06698 -0.18961 0.00193 -0.09024 0.10920 2 1PX -0.20886 0.16467 0.00176 -0.14148 0.15246 3 1PY 0.02666 0.08511 -0.00314 0.17975 -0.01098 4 1PZ 0.00001 0.00079 0.27421 0.00433 0.00007 5 2 C 1S 0.06699 0.18954 0.00088 -0.09028 -0.10921 6 1PX -0.20893 -0.16471 0.00266 -0.14142 -0.15260 7 1PY -0.02667 0.08511 0.00262 -0.17979 -0.01116 8 1PZ 0.00000 0.00078 0.27424 0.00434 -0.00004 9 3 C 1S 0.07110 -0.18958 0.00004 0.02938 -0.02306 10 1PX 0.06022 0.00764 -0.00524 0.33081 0.04606 11 1PY 0.29969 -0.21579 0.00153 -0.06100 0.37261 12 1PZ 0.00001 0.00040 0.14018 0.00224 -0.00002 13 4 C 1S 0.02049 0.19511 -0.00052 -0.00064 -0.05039 14 1PX 0.23819 0.16050 0.00453 -0.31852 0.12769 15 1PY 0.24112 0.10138 -0.00275 0.15391 0.00236 16 1PZ 0.00003 0.00024 0.08119 0.00125 0.00000 17 5 C 1S 0.02045 -0.19511 0.00055 -0.00057 0.05041 18 1PX 0.23818 -0.16067 0.00544 -0.31844 -0.12786 19 1PY -0.24108 0.10136 0.00220 -0.15397 0.00221 20 1PZ 0.00004 0.00019 0.08119 0.00125 -0.00001 21 6 C 1S 0.07114 0.18959 -0.00100 0.02931 0.02304 22 1PX 0.06022 -0.00751 -0.00524 0.33080 -0.04585 23 1PY -0.29968 -0.21573 -0.00034 0.06110 0.37263 24 1PZ 0.00002 0.00038 0.14016 0.00226 0.00002 25 7 C 1S -0.09136 -0.03117 -0.00083 0.05940 -0.02784 26 1PX 0.15541 -0.31266 0.00202 -0.07516 -0.16507 27 1PY 0.23935 -0.08014 -0.00186 0.12264 0.22409 28 1PZ 0.00010 0.00120 0.45622 0.00716 0.00022 29 8 C 1S -0.09131 0.03121 -0.00103 0.05940 0.02785 30 1PX 0.15547 0.31267 0.00045 -0.07528 0.16517 31 1PY -0.23939 -0.08015 0.00208 -0.12274 0.22421 32 1PZ -0.00002 0.00119 0.45636 0.00722 -0.00020 33 9 H 1S 0.22664 -0.24504 0.00107 -0.02677 0.25629 34 10 H 1S 0.22354 0.22916 0.00148 -0.13617 0.05303 35 11 H 1S 0.22350 -0.22925 0.00275 -0.13609 -0.05308 36 12 H 1S 0.22665 0.24500 -0.00028 -0.02686 -0.25632 37 13 H 1S -0.14226 0.04278 -0.22763 -0.01582 -0.08978 38 14 H 1S -0.14230 -0.04401 -0.22743 -0.01592 0.08989 39 15 S 1S -0.00404 0.00001 0.00153 -0.09696 0.00001 40 1PX 0.05861 0.00003 -0.00345 0.22271 -0.00009 41 1PY -0.00002 -0.22141 0.00052 0.00008 -0.34357 42 1PZ 0.00001 0.00037 0.16708 0.00261 -0.00012 43 1D 0 0.00334 0.00000 0.00028 -0.01832 0.00001 44 1D+1 0.00000 0.00007 0.02436 0.00038 0.00000 45 1D-1 -0.00001 0.00000 0.00001 0.00002 -0.00003 46 1D+2 0.02080 0.00000 0.00030 -0.01944 0.00001 47 1D-2 0.00000 0.00580 -0.00002 0.00001 -0.00295 48 16 O 1S 0.04996 0.00051 0.18449 0.21973 -0.00007 49 1PX 0.00495 -0.00043 -0.17025 -0.00732 -0.00001 50 1PY -0.00001 -0.16428 0.00043 0.00014 -0.28696 51 1PZ -0.03620 -0.00029 -0.08478 -0.28349 0.00003 52 17 O 1S 0.04992 -0.00049 -0.19128 0.21384 -0.00006 53 1PX 0.00499 0.00046 0.17041 -0.00188 -0.00002 54 1PY -0.00002 -0.16432 0.00047 -0.00004 -0.28714 55 1PZ 0.03619 -0.00027 -0.09365 0.28074 -0.00021 56 18 H 1S -0.14228 0.04401 0.22773 -0.00874 -0.08968 57 19 H 1S -0.14224 -0.04274 0.22805 -0.00871 0.08968 16 17 18 19 20 O O O O O Eigenvalues -- -0.54851 -0.53902 -0.53415 -0.52354 -0.52251 1 1 C 1S -0.00004 -0.06416 0.04995 -0.00466 0.00001 2 1PX -0.00012 -0.02959 -0.21021 -0.29186 -0.00045 3 1PY -0.00008 -0.31993 -0.02333 -0.10460 -0.00018 4 1PZ 0.12917 -0.00009 -0.00006 -0.00033 0.19568 5 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0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772874 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772837 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555488 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924252 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924178 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772881 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772846 Mulliken charges: 1 1 C 0.043073 2 C 0.043070 3 C -0.169664 4 C -0.137215 5 C -0.137209 6 C -0.169662 7 C -0.797142 8 C -0.797225 9 H 0.157520 10 H 0.151143 11 H 0.151143 12 H 0.157524 13 H 0.227126 14 H 0.227163 15 S 2.444512 16 O -0.924252 17 O -0.924178 18 H 0.227119 19 H 0.227154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043073 2 C 0.043070 3 C -0.012144 4 C 0.013929 5 C 0.013935 6 C -0.012139 7 C -0.342897 8 C -0.342908 15 S 2.444512 16 O -0.924252 17 O -0.924178 APT charges: 1 1 C 0.135171 2 C 0.135195 3 C -0.190044 4 C -0.187398 5 C -0.187351 6 C -0.190066 7 C -1.152638 8 C -1.152849 9 H 0.187799 10 H 0.190317 11 H 0.190317 12 H 0.187805 13 H 0.271840 14 H 0.271912 15 S 3.461610 16 O -1.257647 17 O -1.257624 18 H 0.271853 19 H 0.271885 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135171 2 C 0.135195 3 C -0.002245 4 C 0.002919 5 C 0.002966 6 C -0.002261 7 C -0.608945 8 C -0.609052 15 S 3.461610 16 O -1.257647 17 O -1.257624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5817 Y= 0.0010 Z= 0.0003 Tot= 5.5817 N-N= 3.409539288420D+02 E-N=-6.097501228995D+02 KE=-3.445631430534D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177926 -1.008005 2 O -1.119344 -1.081503 3 O -1.044683 -0.846538 4 O -1.031755 -0.985976 5 O -0.998157 -1.003175 6 O -0.914638 -0.917611 7 O -0.892811 -0.861529 8 O -0.793111 -0.778433 9 O -0.760588 -0.732019 10 O -0.722770 -0.650960 11 O -0.645361 -0.624191 12 O -0.598442 -0.585367 13 O -0.595708 -0.562525 14 O -0.595342 -0.506931 15 O -0.555592 -0.499034 16 O -0.548510 -0.543521 17 O -0.539022 -0.473672 18 O -0.534147 -0.487139 19 O -0.523544 -0.436731 20 O -0.522512 -0.393927 21 O -0.480336 -0.458377 22 O -0.476084 -0.442101 23 O -0.459282 -0.434136 24 O -0.433018 -0.302705 25 O -0.428150 -0.264089 26 O -0.421118 -0.258113 27 O -0.406538 -0.303769 28 O -0.372859 -0.395687 29 O -0.361007 -0.390393 30 V -0.007548 -0.287264 31 V -0.007467 -0.285220 32 V 0.024109 -0.191574 33 V 0.076919 -0.243511 34 V 0.096689 -0.192233 35 V 0.107098 -0.157885 36 V 0.122469 -0.172052 37 V 0.133577 -0.124053 38 V 0.138763 -0.114772 39 V 0.145595 -0.223744 40 V 0.159399 -0.193459 41 V 0.162825 -0.175631 42 V 0.164767 -0.183476 43 V 0.169590 -0.270405 44 V 0.172269 -0.200692 45 V 0.177241 -0.212014 46 V 0.187933 -0.248185 47 V 0.197849 -0.259592 48 V 0.204110 -0.266031 49 V 0.206690 -0.257919 50 V 0.209462 -0.234420 51 V 0.211517 -0.228981 52 V 0.214949 -0.200647 53 V 0.322238 -0.117596 54 V 0.327326 -0.116751 55 V 0.329622 -0.111708 56 V 0.345369 -0.076462 57 V 0.362061 -0.039399 Total kinetic energy from orbitals=-3.445631430534D+01 Exact polarizability: 112.847 -0.003 89.456 0.006 -0.002 42.430 Approx polarizability: 83.514 -0.002 79.042 0.006 -0.003 32.953 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 --- -2.7732 -0.8862 -0.1316 -0.0094 0.4660 1.0578 Low frequencies --- 51.5931 127.8553 230.4223 Diagonal vibrational polarizability: 47.8220812 41.0241542 108.7426891 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 -- 51.5930 127.8553 230.4223 Red. masses -- 5.0469 3.8460 3.5030 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7755 0.0000 12.2176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4204 298.7483 299.2903 Red. masses -- 3.2578 10.8205 5.8787 Frc consts -- 0.1332 0.5690 0.3103 IR Inten -- 0.0000 13.1311 20.9343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.00 0.00 -0.02 0.25 0.00 2 6 0.00 0.00 -0.03 0.16 -0.02 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.20 -0.03 0.00 0.17 0.04 0.00 4 6 0.00 0.00 0.04 0.23 0.01 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.06 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.11 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.15 0.00 9 1 0.00 0.00 0.03 0.20 -0.03 0.00 0.38 0.04 0.00 10 1 0.00 0.00 0.09 0.22 0.03 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.23 -0.01 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.23 0.03 0.00 -0.37 0.04 0.00 13 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.01 0.16 -0.01 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.01 -0.16 -0.01 -0.23 0.00 18 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 19 1 -0.03 0.24 -0.38 0.10 -0.12 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9641 403.9900 450.0326 Red. masses -- 2.6819 2.5575 6.7346 Frc consts -- 0.1669 0.2459 0.8036 IR Inten -- 7.9634 14.2621 151.1629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 19 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9712 495.8796 535.1939 Red. masses -- 2.3522 12.6010 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6206 0.4658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 19 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9538 637.9696 796.5406 Red. masses -- 6.5187 2.5559 1.1838 Frc consts -- 1.3232 0.6129 0.4425 IR Inten -- 22.9964 0.0000 43.6980 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 19 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9832 824.6029 850.1387 Red. masses -- 4.5341 5.8575 6.3759 Frc consts -- 1.7011 2.3467 2.7150 IR Inten -- 38.4024 11.9648 198.7499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.02 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.03 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6265 885.0752 900.2002 Red. masses -- 1.4866 2.9392 1.8409 Frc consts -- 0.6700 1.3566 0.8790 IR Inten -- 0.0000 11.8062 61.7645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 19 1 0.06 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2258 956.4733 983.6212 Red. masses -- 1.4437 1.4838 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0001 1.9726 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 19 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4405 1036.0322 1052.3696 Red. masses -- 15.6020 1.2136 1.1908 Frc consts -- 9.7228 0.7675 0.7770 IR Inten -- 438.3838 93.1796 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 0.12 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 14 1 0.12 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.11 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 19 1 0.11 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2793 1136.9301 1146.4582 Red. masses -- 3.4476 1.4860 1.5240 Frc consts -- 2.3530 1.1317 1.1802 IR Inten -- 76.8466 16.4697 7.7111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 19 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7002 1204.1799 1209.0709 Red. masses -- 6.3963 1.1300 1.1620 Frc consts -- 5.2982 0.9654 1.0008 IR Inten -- 627.8619 131.5034 29.4448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.15 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.34 -0.27 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.35 -0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.34 0.27 19 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.35 0.27 34 35 36 A A A Frequencies -- 1219.2208 1232.4221 1246.4742 Red. masses -- 1.1977 1.2291 1.3708 Frc consts -- 1.0490 1.0999 1.2548 IR Inten -- 55.3202 120.0599 291.8572 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.14 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.27 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.26 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.40 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 14 1 0.40 -0.14 -0.18 0.14 -0.15 -0.16 -0.39 0.08 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.40 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 19 1 0.40 -0.14 0.18 0.14 -0.15 0.16 -0.39 0.08 -0.14 37 38 39 A A A Frequencies -- 1256.1123 1288.6661 1374.3874 Red. masses -- 1.9381 1.5786 3.9671 Frc consts -- 1.8017 1.5445 4.4151 IR Inten -- 51.7990 0.2416 58.2079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 19 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.4004 1519.2284 1642.0313 Red. masses -- 5.1525 5.5961 10.3479 Frc consts -- 6.8159 7.6100 16.4386 IR Inten -- 6.2105 78.4555 0.7456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 19 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1660.0361 2657.6900 2658.9959 Red. masses -- 11.3502 1.0840 1.0853 Frc consts -- 18.4285 4.5113 4.5211 IR Inten -- 2.6615 0.3613 325.8411 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.06 0.31 0.36 -0.07 -0.33 -0.39 14 1 -0.03 -0.02 -0.03 -0.07 0.33 -0.39 -0.07 0.31 -0.36 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.02 -0.03 -0.06 -0.31 0.36 0.07 0.33 -0.39 19 1 -0.03 -0.02 0.03 0.07 -0.33 -0.39 0.07 -0.31 -0.36 46 47 48 A A A Frequencies -- 2740.0675 2745.4270 2747.2074 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6442 4.6770 4.7538 IR Inten -- 266.5549 24.2183 4.3305 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 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.01 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 49 50 51 A A A Frequencies -- 2753.8392 2758.3055 2767.5585 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8064 4.8661 IR Inten -- 88.6464 331.0276 81.6382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 19 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.030452670.367203007.95175 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03244 0.02879 Rotational constants (GHZ): 2.52754 0.67584 0.59999 Zero-point vibrational energy 357595.5 (Joules/Mol) 85.46738 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.23 183.96 331.53 379.00 429.83 (Kelvin) 430.61 467.55 581.25 647.50 654.60 713.46 770.02 844.49 917.89 1146.04 1148.12 1186.42 1223.16 1258.39 1273.42 1295.19 1313.93 1376.15 1415.21 1479.69 1490.62 1514.12 1548.52 1635.79 1649.50 1705.96 1732.54 1739.58 1754.18 1773.18 1793.40 1807.26 1854.10 1977.43 2155.86 2185.83 2362.51 2388.42 3823.82 3825.70 3942.34 3950.05 3952.61 3962.16 3968.58 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.034 22.335 Vibration 1 0.596 1.977 4.755 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176744D-46 -46.752656 -107.651968 Total V=0 0.785769D+16 15.895295 36.600269 Vib (Bot) 0.240827D-60 -60.618295 -139.578783 Vib (Bot) 1 0.400618D+01 0.602730 1.387837 Vib (Bot) 2 0.159535D+01 0.202856 0.467094 Vib (Bot) 3 0.854613D+00 -0.068230 -0.157106 Vib (Bot) 4 0.736098D+00 -0.133064 -0.306392 Vib (Bot) 5 0.637026D+00 -0.195843 -0.450944 Vib (Bot) 6 0.635680D+00 -0.196762 -0.453061 Vib (Bot) 7 0.576746D+00 -0.239016 -0.550354 Vib (Bot) 8 0.439898D+00 -0.356648 -0.821213 Vib (Bot) 9 0.381045D+00 -0.419024 -0.964837 Vib (Bot) 10 0.375394D+00 -0.425512 -0.979778 Vib (Bot) 11 0.332648D+00 -0.478015 -1.100671 Vib (Bot) 12 0.297377D+00 -0.526693 -1.212756 Vib (Bot) 13 0.257805D+00 -0.588709 -1.355552 Vib (V=0) 0.107067D+03 2.029655 4.673453 Vib (V=0) 1 0.453726D+01 0.656794 1.512323 Vib (V=0) 2 0.217187D+01 0.336834 0.775588 Vib (V=0) 3 0.149013D+01 0.173225 0.398866 Vib (V=0) 4 0.138985D+01 0.142969 0.329199 Vib (V=0) 5 0.130982D+01 0.117210 0.269887 Vib (V=0) 6 0.130876D+01 0.116859 0.269078 Vib (V=0) 7 0.126331D+01 0.101508 0.233732 Vib (V=0) 8 0.116597D+01 0.066686 0.153550 Vib (V=0) 9 0.112865D+01 0.052558 0.121018 Vib (V=0) 10 0.112524D+01 0.051244 0.117993 Vib (V=0) 11 0.110055D+01 0.041608 0.095806 Vib (V=0) 12 0.108175D+01 0.034127 0.078580 Vib (V=0) 13 0.106255D+01 0.026350 0.060672 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857286D+06 5.933126 13.661527 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013930 0.000014229 -0.000001362 2 6 -0.000014072 0.000002841 0.000004591 3 6 0.000002925 -0.000002362 -0.000001789 4 6 -0.000003458 0.000002635 -0.000000525 5 6 0.000004720 0.000002929 0.000001402 6 6 -0.000007643 -0.000005318 -0.000001265 7 6 -0.000031325 -0.000052130 0.000012121 8 6 0.000112933 0.000000316 -0.000037945 9 1 0.000001182 0.000000504 -0.000000803 10 1 0.000001519 -0.000000235 0.000001000 11 1 -0.000001367 -0.000000470 0.000000716 12 1 0.000000704 0.000000521 0.000001885 13 1 0.000020668 0.000012078 0.000004234 14 1 -0.000025713 0.000019490 0.000018737 15 16 -0.000066270 -0.000010368 0.000067387 16 8 -0.000008983 0.000011427 -0.000033844 17 8 0.000006739 -0.000014596 -0.000024573 18 1 0.000025764 0.000009876 -0.000010890 19 1 -0.000032253 0.000008634 0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112933 RMS 0.000024449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057307 RMS 0.000009579 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02617 0.02738 0.02784 Eigenvalues --- 0.03020 0.03130 0.03165 0.03191 0.05143 Eigenvalues --- 0.05982 0.06201 0.06599 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10738 0.10892 0.10960 Eigenvalues --- 0.10968 0.14916 0.15377 0.15466 0.16231 Eigenvalues --- 0.16737 0.21594 0.22427 0.24285 0.25030 Eigenvalues --- 0.25132 0.26294 0.26405 0.27467 0.28072 Eigenvalues --- 0.28309 0.28533 0.36963 0.39100 0.46344 Eigenvalues --- 0.46738 0.51634 0.52343 0.53747 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 56.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024813 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68191 -0.00001 0.00000 -0.00004 -0.00004 2.68187 R2 2.63280 0.00000 0.00000 0.00000 0.00000 2.63280 R3 2.81665 0.00001 0.00000 0.00009 0.00009 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81669 0.00000 0.00000 0.00005 0.00005 2.81674 R6 2.65003 0.00000 0.00000 0.00000 0.00000 2.65004 R7 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R8 2.63767 0.00000 0.00000 0.00000 0.00000 2.63767 R9 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65003 0.00000 0.00000 0.00001 0.00001 2.65004 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09753 -0.00001 0.00000 -0.00006 -0.00006 2.09747 R14 3.36290 -0.00003 0.00000 -0.00011 -0.00011 3.36278 R15 2.09749 -0.00001 0.00000 -0.00002 -0.00002 2.09747 R16 2.09752 0.00000 0.00000 -0.00005 -0.00005 2.09747 R17 3.36246 0.00006 0.00000 0.00033 0.00033 3.36278 R18 2.09761 -0.00002 0.00000 -0.00014 -0.00014 2.09747 R19 2.73347 -0.00004 0.00000 -0.00009 -0.00009 2.73338 R20 2.73331 0.00003 0.00000 0.00006 0.00006 2.73338 A1 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 A2 2.01450 0.00000 0.00000 0.00002 0.00002 2.01453 A3 2.17202 -0.00001 0.00000 -0.00005 -0.00005 2.17197 A4 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A5 2.01447 0.00000 0.00000 0.00005 0.00005 2.01453 A6 2.17201 0.00000 0.00000 -0.00004 -0.00004 2.17197 A7 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10158 0.00000 0.00000 0.00000 0.00000 2.10158 A9 2.09767 0.00000 0.00000 0.00000 0.00000 2.09768 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A12 2.09427 0.00000 0.00000 0.00001 0.00001 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09426 0.00000 0.00000 0.00001 0.00001 2.09428 A15 2.08635 0.00000 0.00000 -0.00001 -0.00001 2.08634 A16 2.08395 0.00000 0.00000 -0.00002 -0.00002 2.08393 A17 2.10157 0.00000 0.00000 0.00002 0.00002 2.10158 A18 2.09767 0.00000 0.00000 0.00000 0.00000 2.09768 A19 1.94746 -0.00001 0.00000 -0.00014 -0.00014 1.94732 A20 1.83706 0.00001 0.00000 0.00001 0.00001 1.83707 A21 1.94757 -0.00001 0.00000 -0.00025 -0.00025 1.94732 A22 1.95935 0.00000 0.00000 0.00004 0.00004 1.95940 A23 1.81630 0.00002 0.00000 0.00044 0.00044 1.81673 A24 1.95951 0.00000 0.00000 -0.00012 -0.00012 1.95940 A25 1.94761 -0.00001 0.00000 -0.00029 -0.00029 1.94732 A26 1.83718 -0.00001 0.00000 -0.00010 -0.00010 1.83707 A27 1.94734 0.00000 0.00000 -0.00002 -0.00002 1.94732 A28 1.95948 0.00000 0.00000 -0.00008 -0.00008 1.95940 A29 1.81611 0.00002 0.00000 0.00063 0.00063 1.81674 A30 1.95954 0.00000 0.00000 -0.00015 -0.00015 1.95940 A31 1.72156 -0.00001 0.00000 0.00002 0.00002 1.72158 A32 1.90868 0.00000 0.00000 -0.00001 -0.00001 1.90867 A33 1.90863 0.00001 0.00000 0.00004 0.00004 1.90867 A34 1.90855 0.00001 0.00000 0.00013 0.00013 1.90867 A35 1.90885 -0.00001 0.00000 -0.00017 -0.00017 1.90867 A36 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 D1 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D2 -3.14133 0.00000 0.00000 -0.00026 -0.00026 3.14159 D3 -3.14145 0.00000 0.00000 -0.00014 -0.00014 3.14159 D4 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D5 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00000 D6 3.14150 0.00000 0.00000 0.00010 0.00010 -3.14159 D7 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D8 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D9 2.12926 0.00000 0.00000 0.00033 0.00033 2.12959 D10 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D11 -2.13021 0.00001 0.00000 0.00063 0.00063 -2.12959 D12 -1.01233 0.00000 0.00000 0.00033 0.00033 -1.01201 D13 3.14125 0.00000 0.00000 0.00035 0.00035 -3.14159 D14 1.01138 0.00001 0.00000 0.00063 0.00063 1.01201 D15 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D16 3.14150 0.00000 0.00000 0.00009 0.00009 -3.14159 D17 3.14134 0.00000 0.00000 0.00025 0.00025 3.14159 D18 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D19 -2.12996 0.00001 0.00000 0.00037 0.00037 -2.12959 D20 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D21 2.12980 -0.00001 0.00000 -0.00022 -0.00022 2.12959 D22 1.01176 0.00001 0.00000 0.00024 0.00024 1.01201 D23 -3.14150 0.00000 0.00000 -0.00009 -0.00009 -3.14159 D24 -1.01166 -0.00001 0.00000 -0.00034 -0.00034 -1.01201 D25 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D26 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D27 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D28 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D29 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D30 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D31 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D32 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D33 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D35 3.14155 0.00000 0.00000 0.00005 0.00005 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D38 1.99203 0.00001 0.00000 -0.00013 -0.00013 1.99189 D39 -1.99178 0.00000 0.00000 -0.00011 -0.00011 -1.99189 D40 -2.12160 0.00000 0.00000 -0.00014 -0.00014 -2.12175 D41 -0.12986 0.00001 0.00000 0.00000 0.00000 -0.12985 D42 2.16952 0.00001 0.00000 0.00003 0.00003 2.16954 D43 2.12239 -0.00001 0.00000 -0.00065 -0.00065 2.12175 D44 -2.16905 0.00000 0.00000 -0.00050 -0.00050 -2.16954 D45 0.13033 -0.00001 0.00000 -0.00048 -0.00048 0.12985 D46 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D47 -1.99200 0.00000 0.00000 0.00011 0.00011 -1.99189 D48 1.99174 0.00001 0.00000 0.00015 0.00015 1.99189 D49 2.12207 -0.00002 0.00000 -0.00032 -0.00032 2.12175 D50 0.13022 -0.00001 0.00000 -0.00037 -0.00037 0.12985 D51 -2.16922 -0.00001 0.00000 -0.00033 -0.00033 -2.16954 D52 -2.12207 0.00001 0.00000 0.00032 0.00032 -2.12175 D53 2.16926 0.00001 0.00000 0.00028 0.00028 2.16954 D54 -0.13017 0.00001 0.00000 0.00032 0.00032 -0.12985 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001062 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-6.030180D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7796 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7793 -DE/DX = 0.0001 ! ! R18 R(8,19) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1298 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4225 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4477 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1322 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4209 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4002 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4119 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1879 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5391 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9926 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4683 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9925 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5392 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4013 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.411 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1877 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5811 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.256 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.5875 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2627 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0662 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2718 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.59 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2626 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5741 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2698 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0552 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2734 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.638 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3592 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3565 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3516 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3688 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8675 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0081 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.015 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0081 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0151 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0031 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0056 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0032 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0056 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 121.9976 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0199 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.0522 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -58.0023 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -180.0199 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9478 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0069 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -180.0054 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9855 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.013 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0376 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -0.0021 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0288 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9697 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9948 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9639 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0009 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9969 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0006 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0016 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0041 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0038 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0018 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0016 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0029 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.9996 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.9973 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0002 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0161 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1348 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1208 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.559 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4403 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.3042 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.6042 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.2771 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4673 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0087 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1333 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1186 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5857 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.461 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2871 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5856 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.2897 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -7.4584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C8H8O2S1|EM2815|18-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-5.5740466119,-0.1830137619,0.0161539682|C,- 4.1556712369,-0.2119883377,-0.0228380345|C,-3.4319313329,0.978411961,- 0.036484162|C,-4.1177367439,2.2013587737,-0.011508075|C,-5.5127145581, 2.2298711573,0.0267143076|C,-6.2482179699,1.0359770846,0.0407676326|C, -6.2411902929,-1.5158288032,0.0277022008|C,-3.5438864566,-1.5709639913 ,-0.0468027163|H,-2.3440460597,0.9615033229,-0.0662753636|H,-3.5540698 837,3.1335585899,-0.0221620851|H,-6.0375857581,3.1843218571,0.04586060 89|H,-7.335889524,1.0635395195,0.0706039333|H,-6.8888107433,-1.6404926 054,0.9204870382|H,-2.8532758709,-1.7231101184,0.8087173603|S,-4.91624 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 12:58:50 2018.