Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7840. 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 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attem pt1_exo_initial.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 1.24088 -0.0365 0. C 2.63604 -0.0365 0. C 3.33357 1.17125 0. C 2.63592 2.37976 -0.0012 C 1.24109 2.37969 -0.00168 C 0.54349 1.17148 -0.00068 H 0.69112 -0.98881 0.00045 H 3.18612 3.33191 -0.00126 H 0.69097 3.33197 -0.00263 H -0.55611 1.17166 -0.00086 C 4.82699 0.99585 0.51528 H 5.20378 1.01828 -0.48593 H 5.09788 1.90035 1.01866 C 3.33423 -1.4268 0.02442 H 4.00337 -1.50453 -0.80691 H 2.59536 -2.19812 -0.03911 S 4.24893 -1.60484 1.541 O 4.74549 -2.92462 1.95491 O 4.61287 0.04044 2.01376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,14) 1.556 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,11) 1.5895 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,19) 1.79 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,17) 1.78 estimate D2E/DX2 ! ! R19 R(17,18) 1.4696 estimate D2E/DX2 ! ! R20 R(17,19) 1.7501 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,14) 116.6616 estimate D2E/DX2 ! ! A6 A(3,2,14) 123.3216 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,11) 111.983 estimate D2E/DX2 ! ! A9 A(4,3,11) 124.4425 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(3,11,12) 91.4442 estimate D2E/DX2 ! ! A20 A(3,11,13) 107.2826 estimate D2E/DX2 ! ! A21 A(3,11,19) 102.5854 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,19) 146.7864 estimate D2E/DX2 ! ! A24 A(13,11,19) 95.0281 estimate D2E/DX2 ! ! A25 A(2,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(2,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(2,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 A(14,17,18) 120.2269 estimate D2E/DX2 ! ! A32 A(14,17,19) 104.063 estimate D2E/DX2 ! ! A33 A(18,17,19) 134.2599 estimate D2E/DX2 ! ! A34 A(11,19,17) 107.4882 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 179.0261 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,14) -0.9791 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 159.5376 estimate D2E/DX2 ! ! D11 D(14,2,3,4) -178.9807 estimate D2E/DX2 ! ! D12 D(14,2,3,11) -19.3863 estimate D2E/DX2 ! ! D13 D(1,2,14,15) 124.3813 estimate D2E/DX2 ! ! D14 D(1,2,14,16) 4.3813 estimate D2E/DX2 ! ! D15 D(1,2,14,17) -115.6187 estimate D2E/DX2 ! ! D16 D(3,2,14,15) -56.6614 estimate D2E/DX2 ! ! D17 D(3,2,14,16) -176.6614 estimate D2E/DX2 ! ! D18 D(3,2,14,17) 63.3386 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D20 D(2,3,4,8) -179.9964 estimate D2E/DX2 ! ! D21 D(11,3,4,5) -156.8844 estimate D2E/DX2 ! ! D22 D(11,3,4,8) 23.0851 estimate D2E/DX2 ! ! D23 D(2,3,11,12) 101.5014 estimate D2E/DX2 ! ! D24 D(2,3,11,13) -147.5795 estimate D2E/DX2 ! ! D25 D(2,3,11,19) -48.1687 estimate D2E/DX2 ! ! D26 D(4,3,11,12) -99.9775 estimate D2E/DX2 ! ! D27 D(4,3,11,13) 10.9416 estimate D2E/DX2 ! ! D28 D(4,3,11,19) 110.3524 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D30 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9563 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! ! D37 D(3,11,19,17) 74.7602 estimate D2E/DX2 ! ! D38 D(12,11,19,17) -38.0788 estimate D2E/DX2 ! ! D39 D(13,11,19,17) -176.261 estimate D2E/DX2 ! ! D40 D(2,14,17,18) 166.0725 estimate D2E/DX2 ! ! D41 D(2,14,17,19) -25.7905 estimate D2E/DX2 ! ! D42 D(15,14,17,18) -73.9275 estimate D2E/DX2 ! ! D43 D(15,14,17,19) 94.2095 estimate D2E/DX2 ! ! D44 D(16,14,17,18) 46.0725 estimate D2E/DX2 ! ! D45 D(16,14,17,19) -145.7905 estimate D2E/DX2 ! ! D46 D(14,17,19,11) -32.7424 estimate D2E/DX2 ! ! D47 D(18,17,19,11) 132.8978 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240876 -0.036496 0.000000 2 6 0 2.636036 -0.036496 0.000000 3 6 0 3.333574 1.171255 0.000000 4 6 0 2.635920 2.379764 -0.001199 5 6 0 1.241095 2.379686 -0.001678 6 6 0 0.543494 1.171480 -0.000682 7 1 0 0.691117 -0.988813 0.000450 8 1 0 3.186120 3.331907 -0.001258 9 1 0 0.690973 3.331967 -0.002631 10 1 0 -0.556110 1.171663 -0.000862 11 6 0 4.826986 0.995847 0.515283 12 1 0 5.203779 1.018279 -0.485929 13 1 0 5.097876 1.900350 1.018665 14 6 0 3.334226 -1.426798 0.024419 15 1 0 4.003368 -1.504529 -0.806910 16 1 0 2.595362 -2.198125 -0.039113 17 16 0 4.248933 -1.604838 1.540998 18 8 0 4.745495 -2.924623 1.954905 19 8 0 4.612869 0.040437 2.013764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 3.767152 2.476189 1.589517 2.642489 3.878257 12 H 4.129561 2.818152 1.938349 2.946609 4.217913 13 H 4.434580 3.293890 2.163798 2.707617 4.018162 14 C 2.513096 1.555958 2.598168 3.870168 4.344099 15 H 3.230725 2.162365 2.873943 4.196048 4.833806 16 H 2.551235 2.162365 3.449522 4.578225 4.774075 17 S 3.725960 2.726868 3.304429 4.566972 5.225263 18 O 4.944217 4.075874 4.753040 6.034332 6.651671 19 O 3.928295 2.822948 2.640187 3.666177 4.571974 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.413344 4.989355 0.000000 9 H 2.165516 4.320781 2.495147 0.000000 10 H 1.099604 2.494641 4.320988 2.494420 0.000000 11 C 4.318029 4.616205 2.901109 4.778315 5.410642 12 H 4.687984 4.962772 3.107850 5.094325 5.782313 13 H 4.723634 5.366894 2.597000 4.744825 5.791199 14 C 3.813117 2.679259 4.761078 5.443653 4.678392 15 H 4.447669 3.448014 4.970722 5.916969 5.347949 16 H 3.945361 2.256136 5.561625 5.848926 4.613969 17 S 4.880061 3.925663 5.280111 6.278050 5.759751 18 O 6.185401 4.899514 6.738129 7.708178 6.979369 19 O 4.679430 4.526912 4.114571 5.502843 5.661867 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.887645 3.119949 3.894728 0.000000 15 H 2.945916 2.812219 4.015454 1.070000 0.000000 16 H 3.935601 4.165181 4.917211 1.070000 1.747303 17 S 2.854786 3.449769 3.644157 1.780000 2.362844 18 O 4.177229 4.659846 4.927584 2.821691 3.192967 19 O 1.790000 2.748420 2.164423 2.783021 3.273318 16 17 18 19 16 H 0.000000 17 S 2.362844 0.000000 18 O 3.021089 1.469600 0.000000 19 O 3.646340 1.750111 2.968609 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 1.401805 -1.538861 0.007436 2 6 0 0.565916 -0.512561 0.448423 3 6 0 1.028751 0.802921 0.471048 4 6 0 2.328444 1.092425 0.053672 5 6 0 3.164234 0.066257 -0.386748 6 6 0 2.700776 -1.249442 -0.410249 7 1 0 1.036558 -2.575879 -0.010744 8 1 0 2.693172 2.129704 0.071655 9 1 0 4.188599 0.294096 -0.715746 10 1 0 3.359780 -2.058229 -0.757678 11 6 0 -0.164221 1.853165 0.490305 12 1 0 -0.042714 2.012728 1.541340 13 1 0 0.166724 2.719962 -0.042649 14 6 0 -0.874345 -0.919371 0.874052 15 1 0 -1.057185 -0.588809 1.875150 16 1 0 -0.973160 -1.983724 0.826238 17 16 0 -2.053440 -0.164055 -0.224872 18 8 0 -3.450198 -0.620787 -0.238497 19 8 0 -1.227914 1.259265 -0.821159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2020799 0.6714220 0.5624774 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.649028241760 -2.908025007076 0.014052678487 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 1.069426221172 -0.968599730741 0.847396999752 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.944058081348 1.517301338934 0.890151816544 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 4.400121617505 2.064384380955 0.101425867456 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 5.979536019331 0.125207064360 -0.730848335605 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.103726406733 -2.361103691764 -0.775258774027 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.958809892978 -4.867705021491 -0.020303346746 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.089356679416 4.024556782489 0.135408701527 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.915305646941 0.555760966406 -1.352563857964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 6.349064137090 -3.889489018586 -1.431803053600 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 C11 Shell 11 SP 6 bf 29 - 32 -0.310331971515 3.501974715480 0.926541442096 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -0.080718152811 3.803504185535 2.912711030920 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 34 - 34 0.315061805330 5.139982825214 -0.080595189568 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 C14 Shell 14 SP 6 bf 35 - 38 -1.652272115952 -1.737358504894 1.651718200430 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.997790209056 -1.112688177264 3.543520613160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.839006032030 -3.748696005424 1.561362845274 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.880439000380 -0.310018673126 -0.424946256296 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -6.519930199241 -1.173116820636 -0.450693145723 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -2.320421646269 2.379665425837 -1.551766480909 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.3345594463 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) = 0.831605460700E-01 A.U. after 23 cycles NFock= 22 Conv=0.45D-08 -V/T= 1.0024 ********************************************************************** 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 -- -1.11471 -1.10352 -1.02633 -0.98826 -0.95192 Alpha occ. eigenvalues -- -0.91290 -0.87079 -0.78600 -0.77400 -0.72067 Alpha occ. eigenvalues -- -0.63300 -0.60172 -0.58976 -0.57112 -0.55725 Alpha occ. eigenvalues -- -0.53718 -0.52523 -0.51111 -0.50222 -0.49079 Alpha occ. eigenvalues -- -0.47906 -0.45937 -0.44654 -0.43978 -0.41024 Alpha occ. eigenvalues -- -0.38103 -0.36399 -0.35580 -0.27893 Alpha virt. eigenvalues -- -0.04406 -0.01017 0.00292 0.01158 0.06252 Alpha virt. eigenvalues -- 0.07873 0.08442 0.11038 0.12227 0.15792 Alpha virt. eigenvalues -- 0.16379 0.17202 0.17890 0.18060 0.19141 Alpha virt. eigenvalues -- 0.19245 0.19753 0.20270 0.21114 0.21456 Alpha virt. eigenvalues -- 0.21683 0.21889 0.22359 0.24007 0.26788 Alpha virt. eigenvalues -- 0.27055 0.28167 0.29322 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11471 -1.10352 -1.02633 -0.98826 -0.95192 1 1 C 1S 0.32151 -0.15516 -0.04927 0.37891 -0.06265 2 1PX 0.01105 -0.03533 -0.15051 0.00378 0.10262 3 1PY 0.12051 -0.06032 0.00097 0.00490 -0.03397 4 1PZ 0.01211 0.00263 0.04985 0.00168 -0.04592 5 2 C 1S 0.39215 -0.12757 0.25701 0.15968 -0.21430 6 1PX 0.06702 -0.09244 -0.15002 -0.01067 -0.02263 7 1PY 0.02579 -0.02233 0.02959 -0.23060 -0.01656 8 1PZ -0.02820 0.02321 0.04149 -0.02186 -0.01589 9 3 C 1S 0.34837 -0.16917 0.13460 -0.36413 -0.18441 10 1PX 0.03361 -0.04795 -0.16998 -0.03624 0.03259 11 1PY -0.09726 0.03507 -0.01896 -0.15940 0.03854 12 1PZ -0.03705 0.02511 0.03081 0.02439 -0.01961 13 4 C 1S 0.29159 -0.18125 -0.18272 -0.34664 0.02825 14 1PX -0.05280 0.02237 -0.08721 0.09108 0.10615 15 1PY -0.10599 0.06191 0.07958 -0.03166 -0.03883 16 1PZ 0.00165 0.00148 0.03646 -0.02988 -0.04537 17 5 C 1S 0.27546 -0.17781 -0.32851 -0.05053 0.22840 18 1PX -0.10765 0.06304 0.05129 0.02695 0.00695 19 1PY -0.02251 0.01265 0.03523 -0.14809 -0.04277 20 1PZ 0.03475 -0.02058 -0.01482 -0.02898 -0.00884 21 6 C 1S 0.28249 -0.17388 -0.28696 0.24735 0.18149 22 1PX -0.07575 0.03628 -0.01556 -0.09090 0.06142 23 1PY 0.08043 -0.05077 -0.08085 -0.05999 0.05511 24 1PZ 0.03809 -0.02037 -0.00716 0.02444 -0.01476 25 7 H 1S 0.09659 -0.03826 0.00465 0.17038 -0.02947 26 8 H 1S 0.08143 -0.05291 -0.05844 -0.15869 0.01160 27 9 H 1S 0.07438 -0.05055 -0.11969 -0.02177 0.10294 28 10 H 1S 0.07708 -0.04943 -0.10404 0.10306 0.08226 29 11 C 1S 0.12729 -0.05023 0.22195 -0.36669 -0.05131 30 1PX 0.04526 -0.03040 0.01132 -0.10811 -0.10535 31 1PY -0.05148 0.00898 -0.05941 0.01087 -0.00904 32 1PZ 0.00206 0.00339 -0.00204 -0.01063 -0.07990 33 12 H 1S 0.06578 -0.02361 0.10796 -0.18762 -0.06124 34 13 H 1S 0.05008 -0.02641 0.08269 -0.18450 -0.01965 35 14 C 1S 0.23645 0.11800 0.38597 0.21559 -0.06004 36 1PX 0.03012 -0.09175 0.04377 0.04047 -0.08260 37 1PY 0.03372 0.01486 0.05115 -0.04388 0.03215 38 1PZ -0.04009 -0.02863 -0.02680 -0.01488 -0.02901 39 15 H 1S 0.09957 0.05138 0.17396 0.08069 -0.03132 40 16 H 1S 0.09982 0.05208 0.15326 0.12541 -0.04249 41 17 S 1S 0.29888 0.49680 0.13761 0.01393 0.23680 42 1PX -0.03697 -0.23688 0.25227 0.06831 0.12169 43 1PY -0.04046 -0.09132 0.05596 -0.04007 0.18697 44 1PZ 0.05583 0.05629 0.06882 0.03350 -0.05043 45 1D 0 -0.01999 -0.04261 0.01065 0.00704 -0.00881 46 1D+1 0.00924 0.00798 0.01278 0.00602 -0.00660 47 1D-1 -0.00819 -0.01035 -0.01245 -0.00524 -0.01612 48 1D+2 0.02596 0.05507 -0.01813 -0.00612 -0.01635 49 1D-2 0.01697 0.04290 -0.01536 -0.01340 0.01946 50 18 O 1S 0.23240 0.60215 -0.30892 -0.10657 -0.13279 51 1PX 0.11729 0.25841 -0.05269 -0.01607 0.01095 52 1PY 0.03437 0.08313 -0.02316 -0.01737 0.02914 53 1PZ 0.01371 0.02135 0.00825 0.00460 -0.00788 54 19 O 1S 0.06163 0.01396 0.27358 -0.10062 0.76255 55 1PX -0.00098 -0.04094 0.01876 -0.03862 -0.05987 56 1PY -0.03530 -0.03978 -0.05663 -0.02285 -0.10685 57 1PZ 0.03646 0.01526 0.08053 -0.04176 0.07942 6 7 8 9 10 O O O O O Eigenvalues -- -0.91290 -0.87079 -0.78600 -0.77400 -0.72067 1 1 C 1S -0.31161 -0.05943 0.32988 -0.03896 0.13993 2 1PX -0.05957 0.17526 0.00746 0.19720 -0.21504 3 1PY -0.00639 -0.09489 -0.19378 0.00242 0.07208 4 1PZ 0.02006 -0.07756 -0.03197 -0.08075 0.06969 5 2 C 1S -0.08425 -0.23635 -0.25688 -0.12234 0.14260 6 1PX -0.16401 -0.13138 0.02039 0.09193 0.07687 7 1PY 0.00093 0.00250 -0.27989 0.20521 -0.14327 8 1PZ 0.05926 0.03852 -0.05520 -0.03995 -0.09581 9 3 C 1S -0.09576 -0.11215 -0.14682 0.21575 -0.19007 10 1PX 0.13171 -0.18110 0.21327 0.08295 -0.14185 11 1PY -0.00306 0.19440 0.28043 -0.01496 -0.05818 12 1PZ -0.01852 0.05436 -0.04725 -0.02130 0.02105 13 4 C 1S 0.28784 -0.20910 0.32439 -0.00089 -0.08750 14 1PX 0.14046 0.05927 0.01468 -0.21805 0.23427 15 1PY -0.04317 0.01621 0.18339 0.01060 -0.07011 16 1PZ -0.04815 -0.02708 0.01715 0.08104 -0.09897 17 5 C 1S 0.30893 0.16276 -0.18072 -0.22005 0.20619 18 1PX 0.00485 0.07688 -0.07989 -0.09276 0.09317 19 1PY 0.14359 -0.20198 0.20634 -0.11659 0.14213 20 1PZ 0.02095 -0.05797 0.05594 0.01617 -0.01555 21 6 C 1S -0.14095 0.35455 -0.06552 0.15640 -0.22539 22 1PX 0.14356 0.11153 -0.21284 -0.05321 -0.04341 23 1PY 0.14060 -0.00388 -0.18767 -0.10159 0.14424 24 1PZ -0.03052 -0.04062 0.04725 0.00208 0.02895 25 7 H 1S -0.12278 -0.00547 0.25531 -0.05967 0.06130 26 8 H 1S 0.13130 -0.07135 0.25044 -0.03795 -0.03370 27 9 H 1S 0.15312 0.09982 -0.10814 -0.16667 0.16746 28 10 H 1S -0.06659 0.20465 -0.03111 0.09424 -0.18917 29 11 C 1S -0.26082 0.43376 0.09670 -0.15829 0.17965 30 1PX -0.02372 0.05053 0.01705 0.06214 -0.03485 31 1PY -0.00643 0.07749 0.13146 -0.09011 0.08502 32 1PZ 0.00908 0.07621 -0.00946 0.04062 0.08841 33 12 H 1S -0.12462 0.25643 0.05343 -0.06693 0.14177 34 13 H 1S -0.12977 0.22224 0.11927 -0.12195 0.09254 35 14 C 1S 0.37079 0.15985 0.06073 -0.14152 -0.25512 36 1PX -0.07851 -0.09611 -0.11042 -0.19421 0.04168 37 1PY -0.00670 0.00346 -0.11532 0.13153 0.08820 38 1PZ 0.01272 0.03037 -0.00658 -0.10267 -0.20392 39 15 H 1S 0.18317 0.10274 0.01557 -0.08295 -0.22607 40 16 H 1S 0.17470 0.07546 0.10833 -0.13311 -0.16947 41 17 S 1S 0.12773 0.04374 0.08147 0.42884 0.30479 42 1PX 0.13251 0.04549 0.02072 0.08695 0.01071 43 1PY -0.08728 -0.07303 -0.03059 0.04217 0.06982 44 1PZ 0.11557 0.09777 0.02985 0.04331 -0.03950 45 1D 0 0.01574 0.00982 0.00400 0.00379 -0.01125 46 1D+1 0.01706 0.01210 0.00184 0.00171 -0.00609 47 1D-1 -0.01084 0.00094 -0.00528 -0.01066 0.00354 48 1D+2 -0.00791 -0.00003 -0.00794 -0.00822 0.00193 49 1D-2 -0.02466 -0.01533 -0.00754 0.00072 0.00918 50 18 O 1S -0.21824 -0.08752 -0.09639 -0.36203 -0.23541 51 1PX 0.00664 0.00956 0.03301 0.14978 0.14148 52 1PY -0.02577 -0.01614 -0.00201 0.05437 0.07247 53 1PZ 0.02272 0.02173 0.01026 0.01657 -0.01139 54 19 O 1S -0.26896 -0.24690 -0.00295 -0.25006 -0.20191 55 1PX -0.03130 0.06671 -0.00738 -0.11142 -0.06723 56 1PY -0.03905 0.04966 0.01426 -0.17854 -0.10699 57 1PZ -0.03138 0.05557 0.00337 0.01904 0.07542 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.60172 -0.58976 -0.57112 -0.55725 1 1 C 1S 0.02391 0.06945 -0.04066 -0.14499 0.01123 2 1PX -0.07709 0.25718 -0.12356 0.06648 -0.03846 3 1PY -0.26700 -0.04515 0.07745 0.36075 0.07049 4 1PZ -0.00873 -0.03070 0.13422 0.01236 0.13934 5 2 C 1S 0.11146 -0.06208 -0.01747 0.20030 0.08821 6 1PX -0.19612 0.02153 0.05824 -0.13291 0.18326 7 1PY 0.05950 0.15537 -0.21818 -0.14066 -0.01691 8 1PZ 0.08206 0.14892 0.10254 -0.00219 0.13143 9 3 C 1S 0.09830 -0.07947 0.01917 -0.25745 -0.00334 10 1PX -0.14491 -0.11587 0.20894 0.03075 0.07121 11 1PY 0.04980 -0.12826 0.13756 -0.04321 -0.09821 12 1PZ 0.08227 0.16000 0.14586 -0.02332 0.06087 13 4 C 1S 0.07788 0.02456 -0.01477 0.14245 -0.00566 14 1PX 0.09137 0.25392 -0.16558 0.13974 -0.00206 15 1PY 0.29216 -0.11217 -0.01868 0.26638 0.14338 16 1PZ 0.02305 -0.03535 0.15386 -0.02215 0.07583 17 5 C 1S 0.00067 0.00264 0.00446 -0.17038 -0.03055 18 1PX 0.30285 -0.13118 -0.01771 -0.20054 0.19847 19 1PY 0.09457 0.21712 -0.21731 -0.08099 -0.01232 20 1PZ -0.08807 0.11546 0.03037 0.05146 -0.02299 21 6 C 1S 0.05663 -0.02644 0.01233 0.18054 -0.00237 22 1PX 0.20014 -0.27210 0.14264 0.03517 0.11624 23 1PY -0.30218 -0.05764 0.16297 -0.02605 -0.09834 24 1PZ -0.11129 0.12478 0.02174 -0.02606 0.01347 25 7 H 1S 0.18893 -0.00103 -0.03830 -0.33260 -0.03776 26 8 H 1S 0.23774 -0.00551 -0.05611 0.28523 0.09648 27 9 H 1S 0.21499 -0.07366 -0.04598 -0.24097 0.11746 28 10 H 1S 0.27633 -0.12142 -0.02243 0.12805 0.09718 29 11 C 1S -0.09644 0.02475 -0.02587 0.03984 -0.00689 30 1PX 0.08727 -0.09303 0.09927 -0.10060 -0.04952 31 1PY -0.18564 -0.08204 0.09628 0.18604 0.14175 32 1PZ 0.11206 0.28424 0.38605 -0.02731 -0.14706 33 12 H 1S 0.00516 0.19904 0.25451 0.01719 -0.08410 34 13 H 1S -0.16462 -0.15047 -0.08008 0.12334 0.12620 35 14 C 1S -0.05180 0.02532 0.02465 0.02183 -0.04264 36 1PX 0.22087 -0.03433 0.12112 0.22170 0.00270 37 1PY 0.11778 0.25491 -0.22015 0.17316 0.07835 38 1PZ -0.06262 0.32670 0.12982 -0.11237 0.39522 39 15 H 1S -0.06361 0.27602 0.04022 -0.05084 0.24794 40 16 H 1S -0.10325 -0.16140 0.14406 -0.13107 -0.08984 41 17 S 1S 0.00201 -0.05254 0.01854 0.02088 0.00639 42 1PX 0.02582 -0.00642 -0.08340 0.05761 -0.34196 43 1PY 0.11519 0.19939 0.17963 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0.00000 1.19371 38 1PZ 0.00000 0.00000 1.19875 39 15 H 1S 0.00000 0.00000 0.00000 0.81834 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.80914 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.90616 42 1PX 0.00000 0.78266 43 1PY 0.00000 0.00000 0.79690 44 1PZ 0.00000 0.00000 0.00000 0.88044 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.07618 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.08099 47 1D-1 0.00000 0.02835 48 1D+2 0.00000 0.00000 0.09547 49 1D-2 0.00000 0.00000 0.00000 0.15089 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.90000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.49044 52 1PY 0.00000 1.58795 53 1PZ 0.00000 0.00000 1.61279 54 19 O 1S 0.00000 0.00000 0.00000 1.95745 55 1PX 0.00000 0.00000 0.00000 0.00000 1.58283 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.60854 57 1PZ 0.00000 1.40851 Gross orbital populations: 1 1 1 C 1S 1.11024 2 1PX 1.00303 3 1PY 1.06781 4 1PZ 1.03924 5 2 C 1S 1.08914 6 1PX 0.89596 7 1PY 0.95321 8 1PZ 0.94404 9 3 C 1S 1.11940 10 1PX 0.97364 11 1PY 0.99195 12 1PZ 1.04346 13 4 C 1S 1.10512 14 1PX 0.98607 15 1PY 1.05634 16 1PZ 0.96815 17 5 C 1S 1.10569 18 1PX 1.06099 19 1PY 0.98245 20 1PZ 1.02402 21 6 C 1S 1.10601 22 1PX 0.99937 23 1PY 1.01981 24 1PZ 0.97868 25 7 H 1S 0.84274 26 8 H 1S 0.85092 27 9 H 1S 0.84679 28 10 H 1S 0.85289 29 11 C 1S 1.12765 30 1PX 0.89734 31 1PY 1.02212 32 1PZ 1.03112 33 12 H 1S 0.83666 34 13 H 1S 0.85621 35 14 C 1S 1.13565 36 1PX 1.10963 37 1PY 1.19371 38 1PZ 1.19875 39 15 H 1S 0.81834 40 16 H 1S 0.80914 41 17 S 1S 1.90616 42 1PX 0.78266 43 1PY 0.79690 44 1PZ 0.88044 45 1D 0 0.07618 46 1D+1 0.08099 47 1D-1 0.02835 48 1D+2 0.09547 49 1D-2 0.15089 50 18 O 1S 1.90000 51 1PX 1.49044 52 1PY 1.58795 53 1PZ 1.61279 54 19 O 1S 1.95745 55 1PX 1.58283 56 1PY 1.60854 57 1PZ 1.40851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.220314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.882354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128443 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.115692 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173144 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.103863 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842742 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850921 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846795 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852887 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.078229 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836656 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856208 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.637733 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.818340 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.809139 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.798047 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.591172 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.557323 Mulliken charges: 1 1 C -0.220314 2 C 0.117646 3 C -0.128443 4 C -0.115692 5 C -0.173144 6 C -0.103863 7 H 0.157258 8 H 0.149079 9 H 0.153205 10 H 0.147113 11 C -0.078229 12 H 0.163344 13 H 0.143792 14 C -0.637733 15 H 0.181660 16 H 0.190861 17 S 1.201953 18 O -0.591172 19 O -0.557323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063056 2 C 0.117646 3 C -0.128443 4 C 0.033388 5 C -0.019939 6 C 0.043250 11 C 0.228906 14 C -0.265211 17 S 1.201953 18 O -0.591172 19 O -0.557323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3350 Y= 0.0467 Z= 2.7426 Tot= 4.3182 N-N= 3.363345594463D+02 E-N=-6.017155451607D+02 KE=-3.402081265650D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.114714 -1.079572 2 O -1.103523 -0.918718 3 O -1.026326 -0.981593 4 O -0.988264 -0.994606 5 O -0.951920 -0.821843 6 O -0.912897 -0.892840 7 O -0.870793 -0.858832 8 O -0.785996 -0.774167 9 O -0.774003 -0.697907 10 O -0.720665 -0.690695 11 O -0.633000 -0.614130 12 O -0.601716 -0.562857 13 O -0.589757 -0.520055 14 O -0.571116 -0.589857 15 O -0.557249 -0.478706 16 O -0.537181 -0.467627 17 O -0.525231 -0.492009 18 O -0.511113 -0.466626 19 O -0.502218 -0.454939 20 O -0.490791 -0.419572 21 O -0.479064 -0.461185 22 O -0.459366 -0.375433 23 O -0.446537 -0.422405 24 O -0.439783 -0.406249 25 O -0.410240 -0.290277 26 O -0.381029 -0.267943 27 O -0.363994 -0.391884 28 O -0.355804 -0.382690 29 O -0.278927 -0.235188 30 V -0.044062 -0.163403 31 V -0.010170 -0.262327 32 V 0.002916 -0.272510 33 V 0.011580 -0.251958 34 V 0.062521 -0.134077 35 V 0.078733 -0.099554 36 V 0.084422 -0.238316 37 V 0.110377 -0.213531 38 V 0.122270 -0.208879 39 V 0.157918 -0.217981 40 V 0.163792 -0.207750 41 V 0.172024 -0.163120 42 V 0.178902 -0.210330 43 V 0.180597 -0.210412 44 V 0.191409 -0.242327 45 V 0.192445 -0.240226 46 V 0.197529 -0.251168 47 V 0.202699 -0.253528 48 V 0.211139 -0.253569 49 V 0.214564 -0.238439 50 V 0.216834 -0.228021 51 V 0.218892 -0.236277 52 V 0.223586 -0.206515 53 V 0.240072 -0.081874 54 V 0.267875 -0.121814 55 V 0.270546 -0.102232 56 V 0.281674 -0.113738 57 V 0.293221 -0.066137 Total kinetic energy from orbitals=-3.402081265650D+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 -0.012472277 -0.004446453 -0.003839601 2 6 0.010130957 -0.043702458 -0.003238919 3 6 0.029296123 -0.018184666 0.050523747 4 6 0.007523971 0.008675336 -0.002152899 5 6 -0.001595671 0.009070231 -0.004731291 6 6 -0.007922741 -0.003074270 -0.000377544 7 1 0.001676033 0.005046887 0.000437708 8 1 -0.002501016 -0.004537602 0.001402757 9 1 0.002966224 -0.004604942 0.000251506 10 1 0.005081766 -0.000158253 0.000764972 11 6 -0.092372300 0.018009986 0.052594234 12 1 0.039664239 -0.040527036 0.004567856 13 1 0.010409049 0.004492118 0.012006204 14 6 -0.010751606 0.053065607 -0.017322469 15 1 0.006493682 -0.002843957 -0.018059005 16 1 -0.009280981 -0.014814022 -0.002428052 17 16 0.003299967 0.002186202 0.100434597 18 8 -0.003357729 0.035151165 -0.031921414 19 8 0.023712312 0.001196128 -0.138912389 ------------------------------------------------------------------- Cartesian Forces: Max 0.138912389 RMS 0.031806825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101461410 RMS 0.016630304 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00662 0.00779 0.01006 0.01450 0.01645 Eigenvalues --- 0.02047 0.02153 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.04728 0.06229 0.06825 Eigenvalues --- 0.07689 0.09272 0.09333 0.09822 0.10604 Eigenvalues --- 0.14206 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17590 0.21307 0.22000 0.22454 0.22752 Eigenvalues --- 0.24010 0.24382 0.24440 0.26504 0.27367 Eigenvalues --- 0.29737 0.33709 0.33718 0.33725 0.33726 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40797 Eigenvalues --- 0.42132 0.45423 0.46413 0.46454 0.46475 Eigenvalues --- 0.87694 RFO step: Lambda=-1.06359737D-01 EMin= 6.61547752D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.03718346 RMS(Int)= 0.00287326 Iteration 2 RMS(Cart)= 0.00314997 RMS(Int)= 0.00098719 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00098716 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00098716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.01052 0.00000 0.00967 0.00968 2.64615 R2 2.63584 0.00160 0.00000 0.00182 0.00184 2.63769 R3 2.07796 -0.00521 0.00000 -0.00631 -0.00631 2.07165 R4 2.63562 0.00730 0.00000 0.00705 0.00617 2.64179 R5 2.94033 -0.03610 0.00000 -0.05473 -0.05501 2.88533 R6 2.63697 0.00128 0.00000 0.00089 0.00087 2.63784 R7 3.00375 -0.03443 0.00000 -0.04911 -0.04968 2.95407 R8 2.63584 0.00175 0.00000 0.00189 0.00188 2.63772 R9 2.07809 -0.00518 0.00000 -0.00628 -0.00628 2.07181 R10 2.63643 0.00609 0.00000 0.00630 0.00631 2.64274 R11 2.07825 -0.00547 0.00000 -0.00663 -0.00663 2.07161 R12 2.07795 -0.00508 0.00000 -0.00616 -0.00616 2.07179 R13 2.02201 0.00884 0.00000 0.00993 0.00993 2.03194 R14 2.02201 0.01208 0.00000 0.01357 0.01357 2.03558 R15 3.38261 -0.10146 0.00000 -0.22388 -0.22358 3.15903 R16 2.02201 0.01830 0.00000 0.02056 0.02056 2.04256 R17 2.02201 0.01723 0.00000 0.01936 0.01936 2.04136 R18 3.36371 0.02441 0.00000 0.03518 0.03557 3.39928 R19 2.77714 -0.04169 0.00000 -0.02280 -0.02280 2.75434 R20 3.30723 -0.04421 0.00000 -0.05643 -0.05566 3.25158 A1 2.09437 -0.00187 0.00000 -0.00430 -0.00435 2.09002 A2 2.09435 0.00205 0.00000 0.00440 0.00442 2.09877 A3 2.09447 -0.00018 0.00000 -0.00010 -0.00007 2.09440 A4 2.09455 -0.00109 0.00000 0.00116 0.00117 2.09572 A5 2.03613 0.01006 0.00000 0.02156 0.02172 2.05785 A6 2.15237 -0.00896 0.00000 -0.02264 -0.02283 2.12954 A7 2.09429 0.00080 0.00000 0.00075 0.00098 2.09527 A8 1.95447 0.01257 0.00000 0.02182 0.02075 1.97523 A9 2.17193 -0.01164 0.00000 -0.01271 -0.01236 2.15957 A10 2.09429 0.00006 0.00000 -0.00136 -0.00148 2.09281 A11 2.09407 -0.00014 0.00000 0.00046 0.00052 2.09458 A12 2.09483 0.00008 0.00000 0.00090 0.00096 2.09579 A13 2.09448 0.00116 0.00000 0.00199 0.00190 2.09638 A14 2.09459 -0.00085 0.00000 -0.00155 -0.00151 2.09308 A15 2.09411 -0.00030 0.00000 -0.00044 -0.00040 2.09372 A16 2.09440 0.00094 0.00000 0.00176 0.00171 2.09611 A17 2.09453 -0.00063 0.00000 -0.00121 -0.00119 2.09335 A18 2.09426 -0.00031 0.00000 -0.00055 -0.00053 2.09373 A19 1.59600 0.03375 0.00000 0.08317 0.08514 1.68114 A20 1.87244 0.01229 0.00000 0.03569 0.03518 1.90761 A21 1.79045 -0.00644 0.00000 -0.00306 -0.00153 1.78892 A22 1.91063 0.01143 0.00000 0.02885 0.02343 1.93407 A23 2.56191 -0.03927 0.00000 -0.10251 -0.10472 2.45719 A24 1.65855 0.00321 0.00000 0.00173 -0.00027 1.65828 A25 1.91063 0.00694 0.00000 0.00554 0.00597 1.91661 A26 1.91063 0.00071 0.00000 0.00794 0.00739 1.91803 A27 1.91063 -0.01346 0.00000 -0.02509 -0.02470 1.88593 A28 1.91063 -0.00422 0.00000 -0.00828 -0.00831 1.90233 A29 1.91063 0.00372 0.00000 0.01260 0.01211 1.92274 A30 1.91063 0.00632 0.00000 0.00729 0.00760 1.91823 A31 2.09836 -0.00812 0.00000 -0.02175 -0.02401 2.07435 A32 1.81624 -0.01577 0.00000 -0.02524 -0.02588 1.79036 A33 2.34328 0.01797 0.00000 0.02247 0.01891 2.36219 A34 1.87602 0.03579 0.00000 0.06164 0.06202 1.93804 D1 0.00056 0.00212 0.00000 0.00633 0.00650 0.00706 D2 3.12460 0.00278 0.00000 0.01120 0.01126 3.13586 D3 -3.14112 0.00114 0.00000 0.00332 0.00337 -3.13775 D4 -0.01709 0.00180 0.00000 0.00819 0.00814 -0.00895 D5 0.00026 0.00047 0.00000 0.00249 0.00237 0.00263 D6 3.14140 -0.00027 0.00000 -0.00035 -0.00042 3.14098 D7 -3.14124 0.00145 0.00000 0.00551 0.00549 -3.13575 D8 -0.00010 0.00071 0.00000 0.00267 0.00269 0.00260 D9 -0.00099 -0.00359 0.00000 -0.01188 -0.01196 -0.01295 D10 2.78446 -0.00125 0.00000 0.01251 0.01250 2.79695 D11 -3.12380 -0.00450 0.00000 -0.01757 -0.01740 -3.14121 D12 -0.33835 -0.00216 0.00000 0.00682 0.00705 -0.33130 D13 2.17086 -0.00572 0.00000 -0.01675 -0.01703 2.15384 D14 0.07647 -0.00524 0.00000 -0.01486 -0.01508 0.06139 D15 -2.01793 -0.00516 0.00000 -0.01329 -0.01373 -2.03166 D16 -0.98893 -0.00494 0.00000 -0.01142 -0.01189 -1.00081 D17 -3.08332 -0.00446 0.00000 -0.00953 -0.00994 -3.09326 D18 1.10547 -0.00438 0.00000 -0.00796 -0.00859 1.09688 D19 0.00060 0.00246 0.00000 0.00860 0.00850 0.00910 D20 -3.14153 0.00253 0.00000 0.01001 0.00980 -3.13173 D21 -2.73815 -0.00578 0.00000 -0.02680 -0.02610 -2.76425 D22 0.40291 -0.00571 0.00000 -0.02540 -0.02480 0.37811 D23 1.77153 -0.02603 0.00000 -0.08305 -0.08299 1.68855 D24 -2.57575 -0.00059 0.00000 -0.01884 -0.01730 -2.59305 D25 -0.84070 0.00403 0.00000 -0.00812 -0.00825 -0.84895 D26 -1.74494 -0.02024 0.00000 -0.05365 -0.05390 -1.79884 D27 0.19097 0.00521 0.00000 0.01056 0.01178 0.20275 D28 1.92601 0.00983 0.00000 0.02128 0.02084 1.94685 D29 0.00023 0.00013 0.00000 0.00022 0.00038 0.00061 D30 -3.14158 -0.00064 0.00000 -0.00218 -0.00217 3.13944 D31 -3.14083 0.00006 0.00000 -0.00119 -0.00092 3.14144 D32 0.00054 -0.00071 0.00000 -0.00358 -0.00346 -0.00292 D33 -0.00066 -0.00159 0.00000 -0.00577 -0.00583 -0.00648 D34 3.14138 -0.00086 0.00000 -0.00293 -0.00303 3.13836 D35 3.14116 -0.00082 0.00000 -0.00337 -0.00328 3.13788 D36 0.00001 -0.00008 0.00000 -0.00053 -0.00048 -0.00047 D37 1.30481 -0.00179 0.00000 -0.01246 -0.01312 1.29169 D38 -0.66460 -0.02422 0.00000 -0.08507 -0.08133 -0.74593 D39 -3.07633 0.01073 0.00000 0.02455 0.02310 -3.05323 D40 2.89851 0.00308 0.00000 0.03889 0.03762 2.93613 D41 -0.45013 -0.01814 0.00000 -0.05619 -0.05626 -0.50639 D42 -1.29028 0.00561 0.00000 0.03802 0.03706 -1.25322 D43 1.64427 -0.01561 0.00000 -0.05705 -0.05682 1.58745 D44 0.80412 0.00659 0.00000 0.04006 0.03910 0.84322 D45 -2.54452 -0.01464 0.00000 -0.05501 -0.05478 -2.59931 D46 -0.57146 0.00217 0.00000 0.02556 0.02686 -0.54460 D47 2.31950 -0.02939 0.00000 -0.09916 -0.10084 2.21866 Item Value Threshold Converged? Maximum Force 0.101461 0.000450 NO RMS Force 0.016630 0.000300 NO Maximum Displacement 0.174033 0.001800 NO RMS Displacement 0.039357 0.001200 NO Predicted change in Energy=-4.897232D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218688 -0.046717 -0.002880 2 6 0 2.618875 -0.056802 0.009934 3 6 0 3.328012 1.147807 0.029345 4 6 0 2.641605 2.363235 0.020346 5 6 0 1.245938 2.374237 0.002941 6 6 0 0.534821 1.170078 -0.004755 7 1 0 0.659684 -0.989684 -0.014468 8 1 0 3.198542 3.307579 0.026223 9 1 0 0.706585 3.328615 -0.002080 10 1 0 -0.561411 1.181628 -0.015355 11 6 0 4.801160 0.986430 0.526807 12 1 0 5.249599 0.926185 -0.448617 13 1 0 5.106436 1.886653 1.033486 14 6 0 3.323688 -1.411209 0.019237 15 1 0 3.997185 -1.479537 -0.823395 16 1 0 2.594618 -2.205471 -0.048064 17 16 0 4.241717 -1.551422 1.559795 18 8 0 4.791529 -2.847977 1.935374 19 8 0 4.614718 0.088286 1.924347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400282 0.000000 3 C 2.424288 1.397976 0.000000 4 C 2.798768 2.420166 1.395886 0.000000 5 C 2.421114 2.791945 2.416579 1.395819 0.000000 6 C 1.395804 2.418415 2.793487 2.421320 1.398479 7 H 1.096269 2.170091 3.419176 3.895034 3.414668 8 H 3.895121 3.413992 2.163651 1.096357 2.164331 9 H 3.413959 3.888193 3.410100 2.162583 1.096250 10 H 2.162809 3.413000 3.889826 3.414203 2.165447 11 C 3.765908 2.473430 1.563226 2.610703 3.852278 12 H 4.170546 2.845565 1.992501 3.014410 4.281361 13 H 4.463918 3.318530 2.171863 2.707208 4.025321 14 C 2.508655 1.526848 2.559040 3.835579 4.318207 15 H 3.232067 2.149034 2.842164 4.161297 4.806637 16 H 2.560360 2.149589 3.433415 4.569460 4.774439 17 S 3.720859 2.696215 3.234652 4.500533 5.177768 18 O 4.936505 4.027208 4.662738 5.953674 6.601290 19 O 3.907102 2.769371 2.523733 3.562834 4.501782 6 7 8 9 10 6 C 0.000000 7 H 2.163390 0.000000 8 H 3.415447 4.991385 0.000000 9 H 2.165362 4.318571 2.492206 0.000000 10 H 1.096344 2.491118 4.319565 2.493501 0.000000 11 C 4.303246 4.620587 2.864734 4.746693 5.393441 12 H 4.741901 4.992630 3.178576 5.158492 5.832735 13 H 4.742477 5.398623 2.583345 4.744507 5.807032 14 C 3.800184 2.697358 4.720452 5.414389 4.670973 15 H 4.436056 3.468895 4.927085 5.883955 5.339993 16 H 3.954614 2.285441 5.546528 5.847469 4.629690 17 S 4.857515 3.952823 5.200957 6.225060 5.746363 18 O 6.166720 4.932270 6.638776 7.654462 6.978326 19 O 4.640825 4.534679 3.996533 5.429949 5.634727 11 12 13 14 15 11 C 0.000000 12 H 1.075257 0.000000 13 H 1.077181 1.771899 0.000000 14 C 2.861682 3.064543 3.883656 0.000000 15 H 2.924109 2.737972 4.001210 1.080877 0.000000 16 H 3.922695 4.125122 4.921836 1.080243 1.759350 17 S 2.796558 3.344859 3.584006 1.798820 2.396781 18 O 4.084952 4.487487 4.830041 2.808993 3.180317 19 O 1.671689 2.595401 2.066287 2.746759 3.223275 16 17 18 19 16 H 0.000000 17 S 2.392891 0.000000 18 O 3.028739 1.457535 0.000000 19 O 3.637655 1.720660 2.941603 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 1.423014 -1.546150 0.005877 2 6 0 0.552982 -0.537888 0.438589 3 6 0 0.977009 0.794134 0.454570 4 6 0 2.273875 1.119717 0.053780 5 6 0 3.143304 0.114748 -0.373353 6 6 0 2.716963 -1.216873 -0.400990 7 1 0 1.092287 -2.591202 -0.011240 8 1 0 2.608737 2.163460 0.075365 9 1 0 4.161186 0.370399 -0.690093 10 1 0 3.400939 -2.003858 -0.739815 11 6 0 -0.205764 1.815911 0.480949 12 1 0 -0.203335 1.972416 1.544753 13 1 0 0.087078 2.712942 -0.038569 14 6 0 -0.855097 -0.944279 0.866872 15 1 0 -1.040133 -0.613036 1.878967 16 1 0 -0.956415 -2.018928 0.824560 17 16 0 -2.025202 -0.173873 -0.261438 18 8 0 -3.417098 -0.605471 -0.233945 19 8 0 -1.196007 1.254703 -0.743390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2348503 0.6855688 0.5716873 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 338.0784190978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.005270 0.002011 -0.004946 Ang= -0.86 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) = 0.296607052122E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0009 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 -0.007451191 -0.000829338 -0.003778232 2 6 0.002811390 -0.029973618 -0.004457655 3 6 0.021439859 -0.011976342 0.041024610 4 6 0.004305486 0.006551159 -0.002496673 5 6 -0.001368576 0.005192489 -0.004007140 6 6 -0.004261230 -0.001511133 -0.000559248 7 1 0.001624336 0.003719346 0.000497094 8 1 -0.001888775 -0.003156567 0.001388036 9 1 0.001948109 -0.003342921 0.000205835 10 1 0.003636888 -0.000030204 0.000761434 11 6 -0.074744012 0.012899780 0.050537186 12 1 0.031089630 -0.034715768 0.010136990 13 1 0.008887585 0.007239989 0.005528689 14 6 -0.003981656 0.035299584 -0.016075670 15 1 0.003827520 -0.003149543 -0.012819533 16 1 -0.004456727 -0.011971259 -0.001089605 17 16 -0.010516909 0.003278367 0.086201126 18 8 0.002007270 0.023975179 -0.029156578 19 8 0.027091002 0.002500799 -0.121840665 ------------------------------------------------------------------- Cartesian Forces: Max 0.121840665 RMS 0.026708483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087645045 RMS 0.013772835 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.35D-02 DEPred=-4.90D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 5.0454D-01 1.1063D+00 Trust test= 1.09D+00 RLast= 3.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06171262 RMS(Int)= 0.02468332 Iteration 2 RMS(Cart)= 0.02395597 RMS(Int)= 0.00630259 Iteration 3 RMS(Cart)= 0.00288146 RMS(Int)= 0.00570891 Iteration 4 RMS(Cart)= 0.00001143 RMS(Int)= 0.00570890 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00570890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64615 0.00548 0.01936 0.00000 0.01938 2.66553 R2 2.63769 0.00058 0.00368 0.00000 0.00378 2.64147 R3 2.07165 -0.00403 -0.01263 0.00000 -0.01263 2.05902 R4 2.64179 0.00647 0.01233 0.00000 0.00727 2.64906 R5 2.88533 -0.02000 -0.11002 0.00000 -0.11170 2.77363 R6 2.63784 0.00150 0.00174 0.00000 0.00163 2.63947 R7 2.95407 -0.02517 -0.09937 0.00000 -0.10218 2.85189 R8 2.63772 0.00049 0.00376 0.00000 0.00372 2.64144 R9 2.07181 -0.00367 -0.01256 0.00000 -0.01256 2.05925 R10 2.64274 0.00263 0.01263 0.00000 0.01271 2.65545 R11 2.07161 -0.00387 -0.01327 0.00000 -0.01327 2.05834 R12 2.07179 -0.00364 -0.01232 0.00000 -0.01232 2.05947 R13 2.03194 0.00572 0.01987 0.00000 0.01987 2.05181 R14 2.03558 0.01117 0.02714 0.00000 0.02714 2.06272 R15 3.15903 -0.08765 -0.44715 0.00000 -0.44469 2.71434 R16 2.04256 0.01258 0.04111 0.00000 0.04111 2.08367 R17 2.04136 0.01188 0.03871 0.00000 0.03871 2.08008 R18 3.39928 0.01821 0.07113 0.00000 0.07263 3.47191 R19 2.75434 -0.02808 -0.04560 0.00000 -0.04560 2.70874 R20 3.25158 -0.03011 -0.11131 0.00000 -0.10684 3.14474 A1 2.09002 -0.00049 -0.00871 0.00000 -0.00905 2.08096 A2 2.09877 0.00076 0.00884 0.00000 0.00900 2.10777 A3 2.09440 -0.00027 -0.00015 0.00000 0.00001 2.09441 A4 2.09572 -0.00204 0.00235 0.00000 0.00265 2.09837 A5 2.05785 0.00926 0.04345 0.00000 0.04444 2.10229 A6 2.12954 -0.00722 -0.04566 0.00000 -0.04702 2.08252 A7 2.09527 0.00095 0.00195 0.00000 0.00300 2.09827 A8 1.97523 0.00767 0.04151 0.00000 0.03636 2.01159 A9 2.15957 -0.00717 -0.02473 0.00000 -0.02333 2.13623 A10 2.09281 -0.00036 -0.00296 0.00000 -0.00360 2.08921 A11 2.09458 0.00019 0.00104 0.00000 0.00135 2.09593 A12 2.09579 0.00017 0.00193 0.00000 0.00225 2.09804 A13 2.09638 0.00066 0.00381 0.00000 0.00336 2.09974 A14 2.09308 -0.00039 -0.00302 0.00000 -0.00280 2.09028 A15 2.09372 -0.00027 -0.00080 0.00000 -0.00058 2.09313 A16 2.09611 0.00125 0.00342 0.00000 0.00313 2.09923 A17 2.09335 -0.00061 -0.00238 0.00000 -0.00224 2.09111 A18 2.09373 -0.00063 -0.00105 0.00000 -0.00091 2.09282 A19 1.68114 0.02733 0.17028 0.00000 0.17431 1.85545 A20 1.90761 0.00901 0.07036 0.00000 0.06335 1.97097 A21 1.78892 -0.00009 -0.00306 0.00000 0.00294 1.79186 A22 1.93407 0.00528 0.04687 0.00000 0.01463 1.94870 A23 2.45719 -0.03776 -0.20943 0.00000 -0.21688 2.24031 A24 1.65828 0.00500 -0.00054 0.00000 -0.00949 1.64879 A25 1.91661 0.00566 0.01194 0.00000 0.01446 1.93106 A26 1.91803 0.00181 0.01479 0.00000 0.01202 1.93005 A27 1.88593 -0.00943 -0.04940 0.00000 -0.04787 1.83807 A28 1.90233 -0.00373 -0.01661 0.00000 -0.01684 1.88549 A29 1.92274 0.00168 0.02422 0.00000 0.02155 1.94430 A30 1.91823 0.00407 0.01520 0.00000 0.01719 1.93542 A31 2.07435 -0.00917 -0.04802 0.00000 -0.05999 2.01435 A32 1.79036 -0.01390 -0.05177 0.00000 -0.05658 1.73378 A33 2.36219 0.01296 0.03783 0.00000 0.01380 2.37599 A34 1.93804 0.03235 0.12404 0.00000 0.12747 2.06551 D1 0.00706 0.00218 0.01300 0.00000 0.01401 0.02108 D2 3.13586 0.00276 0.02253 0.00000 0.02301 -3.12432 D3 -3.13775 0.00113 0.00675 0.00000 0.00711 -3.13064 D4 -0.00895 0.00171 0.01628 0.00000 0.01610 0.00715 D5 0.00263 0.00026 0.00475 0.00000 0.00415 0.00679 D6 3.14098 -0.00034 -0.00085 0.00000 -0.00128 3.13970 D7 -3.13575 0.00131 0.01098 0.00000 0.01099 -3.12476 D8 0.00260 0.00071 0.00539 0.00000 0.00556 0.00815 D9 -0.01295 -0.00345 -0.02391 0.00000 -0.02461 -0.03755 D10 2.79695 -0.00047 0.02499 0.00000 0.02473 2.82169 D11 -3.14121 -0.00417 -0.03481 0.00000 -0.03418 3.10780 D12 -0.33130 -0.00120 0.01410 0.00000 0.01516 -0.31615 D13 2.15384 -0.00506 -0.03405 0.00000 -0.03549 2.11835 D14 0.06139 -0.00512 -0.03016 0.00000 -0.03142 0.02997 D15 -2.03166 -0.00541 -0.02746 0.00000 -0.03020 -2.06186 D16 -1.00081 -0.00442 -0.02377 0.00000 -0.02620 -1.02701 D17 -3.09326 -0.00449 -0.01988 0.00000 -0.02213 -3.11539 D18 1.09688 -0.00478 -0.01718 0.00000 -0.02091 1.07597 D19 0.00910 0.00224 0.01700 0.00000 0.01667 0.02577 D20 -3.13173 0.00200 0.01959 0.00000 0.01864 -3.11310 D21 -2.76425 -0.00421 -0.05219 0.00000 -0.04853 -2.81277 D22 0.37811 -0.00444 -0.04960 0.00000 -0.04656 0.33155 D23 1.68855 -0.02300 -0.16597 0.00000 -0.16748 1.52107 D24 -2.59305 -0.00274 -0.03461 0.00000 -0.02641 -2.61947 D25 -0.84895 0.00530 -0.01649 0.00000 -0.01693 -0.86588 D26 -1.79884 -0.01797 -0.10780 0.00000 -0.11082 -1.90966 D27 0.20275 0.00230 0.02356 0.00000 0.03024 0.23299 D28 1.94685 0.01033 0.04168 0.00000 0.03972 1.98658 D29 0.00061 0.00023 0.00075 0.00000 0.00156 0.00216 D30 3.13944 -0.00062 -0.00433 0.00000 -0.00430 3.13513 D31 3.14144 0.00047 -0.00184 0.00000 -0.00041 3.14102 D32 -0.00292 -0.00039 -0.00693 0.00000 -0.00627 -0.00919 D33 -0.00648 -0.00149 -0.01165 0.00000 -0.01202 -0.01850 D34 3.13836 -0.00089 -0.00606 0.00000 -0.00658 3.13178 D35 3.13788 -0.00064 -0.00656 0.00000 -0.00614 3.13173 D36 -0.00047 -0.00004 -0.00097 0.00000 -0.00070 -0.00117 D37 1.29169 -0.00457 -0.02623 0.00000 -0.02949 1.26221 D38 -0.74593 -0.02103 -0.16267 0.00000 -0.13899 -0.88492 D39 -3.05323 0.00614 0.04620 0.00000 0.03437 -3.01886 D40 2.93613 0.00606 0.07524 0.00000 0.06729 3.00342 D41 -0.50639 -0.01698 -0.11252 0.00000 -0.11164 -0.61803 D42 -1.25322 0.00817 0.07412 0.00000 0.06771 -1.18551 D43 1.58745 -0.01488 -0.11364 0.00000 -0.11123 1.47622 D44 0.84322 0.00719 0.07820 0.00000 0.07194 0.91516 D45 -2.59931 -0.01585 -0.10956 0.00000 -0.10699 -2.70630 D46 -0.54460 0.00671 0.05373 0.00000 0.05918 -0.48542 D47 2.21866 -0.03003 -0.20169 0.00000 -0.20816 2.01050 Item Value Threshold Converged? Maximum Force 0.087645 0.000450 NO RMS Force 0.013773 0.000300 NO Maximum Displacement 0.349607 0.001800 NO RMS Displacement 0.080713 0.001200 NO Predicted change in Energy=-8.141304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176791 -0.066948 -0.007300 2 6 0 2.586610 -0.096299 0.026801 3 6 0 3.316246 1.099376 0.082479 4 6 0 2.653933 2.328891 0.059290 5 6 0 1.257366 2.362503 0.011492 6 6 0 0.519629 1.166739 -0.010609 7 1 0 0.600699 -0.991191 -0.040374 8 1 0 3.224480 3.257154 0.075838 9 1 0 0.739636 3.320747 -0.000522 10 1 0 -0.569313 1.200485 -0.038622 11 6 0 4.746578 0.959991 0.543210 12 1 0 5.332799 0.741181 -0.344126 13 1 0 5.115096 1.847671 1.060596 14 6 0 3.304653 -1.376286 0.009253 15 1 0 3.984934 -1.428507 -0.856939 16 1 0 2.596776 -2.216160 -0.062357 17 16 0 4.231865 -1.434262 1.594317 18 8 0 4.876381 -2.681227 1.884714 19 8 0 4.616832 0.178055 1.741081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410536 0.000000 3 C 2.438368 1.401823 0.000000 4 C 2.815392 2.426342 1.396747 0.000000 5 C 2.430860 2.795145 2.416509 1.397789 0.000000 6 C 1.397804 2.422617 2.798976 2.431201 1.405204 7 H 1.089588 2.179263 3.429251 3.904952 3.417773 8 H 3.905073 3.413932 2.159738 1.089710 2.161962 9 H 3.415791 3.884362 3.402983 2.156824 1.089229 10 H 2.157835 3.412592 3.888761 3.416461 2.165538 11 C 3.755135 2.459246 1.509156 2.547004 3.797942 12 H 4.247225 2.894911 2.092076 3.140046 4.400489 13 H 4.507373 3.352759 2.180027 2.700279 4.030850 14 C 2.498487 1.467740 2.476772 3.762217 4.262621 15 H 3.234408 2.123932 2.778461 4.090120 4.750323 16 H 2.576528 2.121759 3.395791 4.547038 4.771125 17 S 3.710553 2.637066 3.089229 4.359760 5.076260 18 O 4.909291 3.921320 4.469344 5.776914 6.484247 19 O 3.866620 2.671297 2.300287 3.362661 4.364551 6 7 8 9 10 6 C 0.000000 7 H 2.159657 0.000000 8 H 3.419580 4.994614 0.000000 9 H 2.165238 4.314360 2.486831 0.000000 10 H 1.089825 2.484427 4.316927 2.492049 0.000000 11 C 4.268086 4.619090 2.795027 4.682350 5.353043 12 H 4.843442 5.048381 3.309305 5.279145 5.927834 13 H 4.767542 5.445278 2.555546 4.737148 5.825773 14 C 3.771436 2.731690 4.634611 5.351778 4.652919 15 H 4.411340 3.508714 4.837746 5.815568 5.321881 16 H 3.970040 2.342084 5.510923 5.840388 4.658127 17 S 4.808502 4.006732 5.032891 6.111407 5.714867 18 O 6.113950 4.984340 6.423798 7.529308 6.958628 19 O 4.564317 4.546433 3.767297 5.286052 5.577528 11 12 13 14 15 11 C 0.000000 12 H 1.085771 0.000000 13 H 1.091544 1.801377 0.000000 14 C 2.796863 2.953289 3.844076 0.000000 15 H 2.871488 2.605237 3.960751 1.102632 0.000000 16 H 3.882820 4.038697 4.910975 1.100730 1.782902 17 S 2.664996 3.114830 3.440355 1.837256 2.463668 18 O 3.882648 4.109613 4.609455 2.773185 3.143349 19 O 1.436367 2.275479 1.870546 2.671520 3.119302 16 17 18 19 16 H 0.000000 17 S 2.455493 0.000000 18 O 3.033805 1.433406 0.000000 19 O 3.614593 1.664124 2.874629 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 1.468258 -1.554900 0.001891 2 6 0 0.530432 -0.587597 0.419528 3 6 0 0.872572 0.771828 0.422764 4 6 0 2.158710 1.173992 0.055316 5 6 0 3.095423 0.217230 -0.345919 6 6 0 2.747517 -1.143715 -0.383178 7 1 0 1.208324 -2.612913 -0.013771 8 1 0 2.430367 2.228905 0.084130 9 1 0 4.096820 0.530342 -0.638464 10 1 0 3.480119 -1.883256 -0.705813 11 6 0 -0.293388 1.729149 0.463046 12 1 0 -0.533718 1.872981 1.512071 13 1 0 -0.082731 2.677055 -0.035519 14 6 0 -0.813306 -0.991563 0.850156 15 1 0 -1.005433 -0.661956 1.884682 16 1 0 -0.917474 -2.086841 0.816643 17 16 0 -1.964673 -0.187384 -0.334394 18 8 0 -3.338297 -0.580881 -0.220505 19 8 0 -1.141554 1.236791 -0.586405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3074558 0.7162085 0.5925884 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 342.0889707653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.010913 0.003973 -0.010972 Ang= -1.83 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) = -0.355166405362E-01 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9990 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 0.001387721 0.006412244 -0.003095780 2 6 -0.017997292 0.001788182 -0.007370933 3 6 -0.005127972 0.006177958 0.012804266 4 6 -0.003561295 0.003344598 -0.003153717 5 6 -0.000700105 -0.002035347 -0.002328302 6 6 0.003022955 0.000664456 -0.000659857 7 1 0.001397700 0.001095894 0.000493684 8 1 -0.000603481 -0.000378551 0.001267302 9 1 -0.000037572 -0.000758670 0.000002413 10 1 0.000737067 0.000325120 0.000625941 11 6 -0.022337762 0.028874476 0.005137915 12 1 0.014695650 -0.017877518 0.009074229 13 1 0.007985465 0.019032015 -0.006939797 14 6 0.008459593 -0.006731948 -0.011890879 15 1 -0.000458036 -0.004005082 -0.002189091 16 1 0.004290622 -0.006195745 0.000811014 17 16 -0.030294068 -0.002430402 0.053744211 18 8 0.011986043 0.001505307 -0.020356436 19 8 0.027154768 -0.028806988 -0.025976181 ------------------------------------------------------------------- Cartesian Forces: Max 0.053744211 RMS 0.013328377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027226629 RMS 0.007133475 Search for a local minimum. Step number 3 out of a maximum of 111 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 --- 0.00704 0.00935 0.01180 0.01618 0.02142 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02305 0.04824 0.06647 0.07356 Eigenvalues --- 0.07604 0.08724 0.09373 0.09704 0.10693 Eigenvalues --- 0.15256 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.18740 0.19998 0.21999 0.22152 0.22534 Eigenvalues --- 0.23164 0.24265 0.24660 0.26534 0.28349 Eigenvalues --- 0.30529 0.33665 0.33713 0.33722 0.33727 Eigenvalues --- 0.36775 0.37230 0.37230 0.37598 0.41142 Eigenvalues --- 0.42234 0.45380 0.46383 0.46469 0.46491 Eigenvalues --- 0.86406 RFO step: Lambda=-3.87363387D-02 EMin= 7.03922279D-03 Quartic linear search produced a step of 0.17173. Iteration 1 RMS(Cart)= 0.06722316 RMS(Int)= 0.01462362 Iteration 2 RMS(Cart)= 0.01458560 RMS(Int)= 0.00620764 Iteration 3 RMS(Cart)= 0.00052002 RMS(Int)= 0.00618697 Iteration 4 RMS(Cart)= 0.00001076 RMS(Int)= 0.00618696 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00618696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66553 -0.00336 0.00333 -0.00554 -0.00221 2.66332 R2 2.64147 -0.00189 0.00065 -0.00461 -0.00392 2.63755 R3 2.05902 -0.00168 -0.00217 -0.00504 -0.00720 2.05182 R4 2.64906 0.01189 0.00125 0.02266 0.02098 2.67004 R5 2.77363 0.02196 -0.01918 0.06167 0.04210 2.81573 R6 2.63947 0.00352 0.00028 0.00829 0.00852 2.64799 R7 2.85189 0.00953 -0.01755 0.03559 0.01539 2.86728 R8 2.64144 -0.00219 0.00064 -0.00431 -0.00367 2.63776 R9 2.05925 -0.00062 -0.00216 -0.00216 -0.00432 2.05494 R10 2.65545 -0.00390 0.00218 -0.00821 -0.00598 2.64947 R11 2.05834 -0.00065 -0.00228 -0.00227 -0.00455 2.05379 R12 2.05947 -0.00074 -0.00212 -0.00248 -0.00460 2.05487 R13 2.05181 0.00412 0.00341 0.01148 0.01489 2.06670 R14 2.06272 0.01488 0.00466 0.03841 0.04307 2.10579 R15 2.71434 0.00763 -0.07637 0.06939 -0.00745 2.70689 R16 2.08367 0.00163 0.00706 0.00586 0.01292 2.09660 R17 2.08008 0.00192 0.00665 0.00649 0.01314 2.09322 R18 3.47191 0.01255 0.01247 0.04416 0.05947 3.53138 R19 2.70874 -0.00004 -0.00783 -0.00324 -0.01107 2.69768 R20 3.14474 0.00121 -0.01835 0.00729 -0.00860 3.13614 A1 2.08096 0.00276 -0.00155 0.00855 0.00677 2.08773 A2 2.10777 -0.00201 0.00155 -0.00748 -0.00583 2.10194 A3 2.09441 -0.00075 0.00000 -0.00105 -0.00094 2.09347 A4 2.09837 -0.00444 0.00046 -0.01278 -0.01198 2.08639 A5 2.10229 0.00612 0.00763 0.02275 0.03114 2.13343 A6 2.08252 -0.00168 -0.00808 -0.00994 -0.01919 2.06333 A7 2.09827 -0.00078 0.00052 0.00004 0.00110 2.09937 A8 2.01159 -0.00118 0.00624 0.00930 0.01030 2.02188 A9 2.13623 0.00306 -0.00401 0.00891 0.00624 2.14248 A10 2.08921 -0.00019 -0.00062 0.00063 -0.00032 2.08889 A11 2.09593 0.00038 0.00023 0.00117 0.00156 2.09749 A12 2.09804 -0.00020 0.00039 -0.00181 -0.00126 2.09678 A13 2.09974 0.00030 0.00058 -0.00138 -0.00105 2.09869 A14 2.09028 0.00025 -0.00048 0.00276 0.00239 2.09268 A15 2.09313 -0.00055 -0.00010 -0.00137 -0.00135 2.09178 A16 2.09923 0.00231 0.00054 0.00472 0.00508 2.10431 A17 2.09111 -0.00079 -0.00038 -0.00050 -0.00080 2.09030 A18 2.09282 -0.00152 -0.00016 -0.00421 -0.00428 2.08853 A19 1.85545 0.00905 0.02993 0.03409 0.06490 1.92035 A20 1.97097 0.00144 0.01088 0.01056 0.01574 1.98670 A21 1.79186 0.00673 0.00050 0.04697 0.04160 1.83346 A22 1.94870 -0.00356 0.00251 -0.01838 -0.01909 1.92961 A23 2.24031 -0.02723 -0.03724 -0.18192 -0.21803 2.02229 A24 1.64879 0.01481 -0.00163 0.12122 0.11912 1.76791 A25 1.93106 -0.00114 0.00248 -0.00305 -0.00094 1.93012 A26 1.93005 0.00481 0.00206 0.03926 0.03954 1.96959 A27 1.83807 0.00457 -0.00822 0.03384 0.03001 1.86808 A28 1.88549 -0.00203 -0.00289 -0.02588 -0.02878 1.85671 A29 1.94430 -0.00131 0.00370 -0.00564 -0.00410 1.94020 A30 1.93542 -0.00473 0.00295 -0.03672 -0.03530 1.90013 A31 2.01435 -0.01266 -0.01030 -0.11641 -0.15512 1.85924 A32 1.73378 -0.00575 -0.00972 -0.03537 -0.06110 1.67268 A33 2.37599 0.00283 0.00237 -0.05107 -0.09147 2.28452 A34 2.06551 0.01547 0.02189 0.09756 0.12117 2.18668 D1 0.02108 0.00062 0.00241 0.00046 0.00304 0.02412 D2 -3.12432 0.00102 0.00395 0.01185 0.01586 -3.10846 D3 -3.13064 0.00044 0.00122 0.00245 0.00369 -3.12695 D4 0.00715 0.00085 0.00277 0.01384 0.01650 0.02366 D5 0.00679 0.00008 0.00071 0.00440 0.00487 0.01165 D6 3.13970 0.00007 -0.00022 0.00444 0.00411 -3.13937 D7 -3.12476 0.00026 0.00189 0.00247 0.00425 -3.12051 D8 0.00815 0.00025 0.00095 0.00251 0.00350 0.01165 D9 -0.03755 -0.00092 -0.00423 -0.00616 -0.01020 -0.04775 D10 2.82169 0.00367 0.00425 0.06315 0.06722 2.88890 D11 3.10780 -0.00134 -0.00587 -0.01749 -0.02261 3.08519 D12 -0.31615 0.00325 0.00260 0.05181 0.05481 -0.26134 D13 2.11835 -0.00169 -0.00609 -0.01138 -0.01842 2.09993 D14 0.02997 -0.00153 -0.00540 -0.00250 -0.00744 0.02253 D15 -2.06186 -0.00114 -0.00519 0.00048 -0.00555 -2.06741 D16 -1.02701 -0.00130 -0.00450 -0.00010 -0.00576 -1.03277 D17 -3.11539 -0.00114 -0.00380 0.00879 0.00523 -3.11016 D18 1.07597 -0.00075 -0.00359 0.01176 0.00712 1.08308 D19 0.02577 0.00058 0.00286 0.00713 0.00955 0.03532 D20 -3.11310 0.00076 0.00320 0.01294 0.01555 -3.09755 D21 -2.81277 -0.00358 -0.00833 -0.06717 -0.07397 -2.88674 D22 0.33155 -0.00341 -0.00800 -0.06137 -0.06797 0.26358 D23 1.52107 -0.01215 -0.02876 -0.11726 -0.14688 1.37419 D24 -2.61947 -0.00946 -0.00454 -0.11013 -0.11271 -2.73218 D25 -0.86588 0.01087 -0.00291 0.05203 0.05190 -0.81398 D26 -1.90966 -0.00815 -0.01903 -0.04787 -0.06825 -1.97791 D27 0.23299 -0.00546 0.00519 -0.04074 -0.03408 0.19891 D28 1.98658 0.01486 0.00682 0.12142 0.13053 2.11711 D29 0.00216 0.00014 0.00027 -0.00213 -0.00147 0.00069 D30 3.13513 -0.00016 -0.00074 -0.00133 -0.00197 3.13316 D31 3.14102 -0.00003 -0.00007 -0.00794 -0.00746 3.13356 D32 -0.00919 -0.00033 -0.00108 -0.00714 -0.00796 -0.01715 D33 -0.01850 -0.00054 -0.00206 -0.00375 -0.00586 -0.02436 D34 3.13178 -0.00053 -0.00113 -0.00381 -0.00512 3.12666 D35 3.13173 -0.00024 -0.00105 -0.00458 -0.00538 3.12635 D36 -0.00117 -0.00023 -0.00012 -0.00463 -0.00464 -0.00582 D37 1.26221 -0.01101 -0.00506 -0.14549 -0.15112 1.11109 D38 -0.88492 -0.01058 -0.02387 -0.10536 -0.12693 -1.01185 D39 -3.01886 -0.00404 0.00590 -0.09124 -0.08141 -3.10027 D40 3.00342 0.01172 0.01156 0.17348 0.17333 -3.10643 D41 -0.61803 -0.00732 -0.01917 -0.10786 -0.11847 -0.73650 D42 -1.18551 0.01242 0.01163 0.18741 0.18854 -0.99697 D43 1.47622 -0.00662 -0.01910 -0.09393 -0.10325 1.37296 D44 0.91516 0.00577 0.01235 0.12595 0.12760 1.04276 D45 -2.70630 -0.01327 -0.01837 -0.15539 -0.16419 -2.87049 D46 -0.48542 0.01342 0.01016 0.17345 0.17765 -0.30778 D47 2.01050 -0.02089 -0.03575 -0.23546 -0.26181 1.74869 Item Value Threshold Converged? Maximum Force 0.027227 0.000450 NO RMS Force 0.007133 0.000300 NO Maximum Displacement 0.412459 0.001800 NO RMS Displacement 0.073767 0.001200 NO Predicted change in Energy=-3.076879D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142989 -0.045336 -0.009212 2 6 0 2.549234 -0.093297 0.071332 3 6 0 3.284366 1.111156 0.143641 4 6 0 2.625597 2.346147 0.077820 5 6 0 1.233467 2.382810 -0.017111 6 6 0 0.495914 1.190794 -0.045770 7 1 0 0.562960 -0.962216 -0.051708 8 1 0 3.196392 3.271607 0.092375 9 1 0 0.718362 3.338827 -0.060452 10 1 0 -0.589089 1.230591 -0.105812 11 6 0 4.735223 0.976175 0.566714 12 1 0 5.341550 0.636440 -0.277689 13 1 0 5.163976 1.905485 1.007510 14 6 0 3.301894 -1.379243 0.072098 15 1 0 4.002664 -1.421645 -0.787000 16 1 0 2.641778 -2.264041 -0.019245 17 16 0 4.219860 -1.475246 1.696987 18 8 0 4.973846 -2.687050 1.666450 19 8 0 4.711006 0.109954 1.707293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409366 0.000000 3 C 2.438511 1.412925 0.000000 4 C 2.815118 2.440648 1.401254 0.000000 5 C 2.429844 2.805383 2.418498 1.395845 0.000000 6 C 1.395729 2.424608 2.796012 2.426039 1.402037 7 H 1.085776 2.171506 3.426818 3.900835 3.411741 8 H 3.902421 3.426637 2.162850 1.087426 2.157550 9 H 3.411083 3.892163 3.404196 2.154548 1.086821 10 H 2.153465 3.410737 3.883316 3.407696 2.158051 11 C 3.778798 2.483490 1.517298 2.562491 3.818608 12 H 4.262020 2.907123 2.152877 3.228914 4.471472 13 H 4.583423 3.421760 2.215888 2.738955 4.089815 14 C 2.539053 1.490018 2.491487 3.786283 4.294111 15 H 3.267556 2.147952 2.792333 4.103715 4.768129 16 H 2.677522 2.174603 3.439681 4.611238 4.855571 17 S 3.797749 2.709895 3.158719 4.445944 5.171197 18 O 4.945904 3.892390 4.427150 5.776772 6.521372 19 O 3.962481 2.718629 2.341519 3.464776 4.498080 6 7 8 9 10 6 C 0.000000 7 H 2.154062 0.000000 8 H 3.411956 4.988084 0.000000 9 H 2.159570 4.303858 2.483648 0.000000 10 H 1.087392 2.477609 4.305216 2.481157 0.000000 11 C 4.288698 4.641937 2.803927 4.702194 5.372644 12 H 4.882754 5.043976 3.418005 5.359474 5.962804 13 H 4.838490 5.524038 2.564205 4.791502 5.898535 14 C 3.806902 2.773265 4.652090 5.380742 4.688564 15 H 4.435262 3.547293 4.842519 5.828945 5.346266 16 H 4.067102 2.453015 5.564482 5.923964 4.760089 17 S 4.900280 4.085835 5.114185 6.206801 5.804966 18 O 6.166137 5.038157 6.414254 7.576445 7.031008 19 O 4.691316 4.631406 3.859802 5.430631 5.712634 11 12 13 14 15 11 C 0.000000 12 H 1.093650 0.000000 13 H 1.114338 1.814868 0.000000 14 C 2.801262 2.888862 3.889959 0.000000 15 H 2.849337 2.507534 3.954580 1.109471 0.000000 16 H 3.901904 3.970939 4.980026 1.107685 1.775131 17 S 2.748196 3.101088 3.577160 1.868727 2.494040 18 O 3.832177 3.867876 4.643462 2.654758 2.926408 19 O 1.432427 2.148238 1.979599 2.622435 3.011485 16 17 18 19 16 H 0.000000 17 S 2.461299 0.000000 18 O 2.908444 1.427549 0.000000 19 O 3.591447 1.659575 2.809624 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 1.525078 -1.549750 0.002997 2 6 0 0.550782 -0.600793 0.372509 3 6 0 0.879875 0.773266 0.368568 4 6 0 2.181449 1.187276 0.055497 5 6 0 3.143318 0.238242 -0.294536 6 6 0 2.810554 -1.123159 -0.334095 7 1 0 1.283877 -2.608287 -0.012170 8 1 0 2.443429 2.242010 0.092874 9 1 0 4.151817 0.556127 -0.545649 10 1 0 3.563542 -1.853087 -0.621555 11 6 0 -0.291971 1.734303 0.441910 12 1 0 -0.653670 1.806037 1.471521 13 1 0 -0.069840 2.747116 0.033724 14 6 0 -0.826470 -0.994254 0.783021 15 1 0 -1.039946 -0.647626 1.815107 16 1 0 -0.977923 -2.091535 0.784393 17 16 0 -2.005065 -0.223022 -0.445091 18 8 0 -3.322131 -0.566790 -0.014910 19 8 0 -1.234861 1.245140 -0.519092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3321156 0.6992888 0.5782769 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 340.9992931420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000363 -0.000147 -0.004019 Ang= -0.46 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) = -0.649388404332E-01 A.U. after 18 cycles NFock= 17 Conv=0.79D-08 -V/T= 0.9981 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 0.006763501 0.001358175 -0.001794234 2 6 -0.001990026 -0.002279171 -0.004750287 3 6 0.000064929 -0.000041780 0.010945536 4 6 0.001960657 -0.003366083 -0.001753688 5 6 -0.000553685 -0.001516038 -0.001482035 6 6 0.001445943 0.000911180 -0.000493480 7 1 0.000190149 -0.000926071 0.000242071 8 1 0.000342917 0.000319812 0.001450226 9 1 -0.000498011 0.000687214 -0.000141286 10 1 -0.001002990 0.000065768 0.000300426 11 6 -0.014484044 0.010041121 -0.001841903 12 1 0.006369256 -0.005709114 0.002978220 13 1 -0.001301573 -0.001053504 -0.004006635 14 6 -0.004604259 0.001355904 0.000772279 15 1 -0.001626332 -0.002087034 0.002949475 16 1 0.003206207 0.001694171 0.000190782 17 16 -0.030059299 0.017071966 0.006102613 18 8 0.017882146 -0.009906774 -0.008252559 19 8 0.017894513 -0.006619740 -0.001415520 ------------------------------------------------------------------- Cartesian Forces: Max 0.030059299 RMS 0.006990468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018030872 RMS 0.003401530 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.94D-02 DEPred=-3.08D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 7.02D-01 DXNew= 8.4853D-01 2.1071D+00 Trust test= 9.56D-01 RLast= 7.02D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.00860 0.01173 0.01585 0.01949 Eigenvalues --- 0.02149 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.03840 0.04906 0.06568 0.07086 Eigenvalues --- 0.07402 0.09020 0.09661 0.10500 0.10854 Eigenvalues --- 0.14430 0.15996 0.15999 0.16000 0.16002 Eigenvalues --- 0.18421 0.19704 0.21999 0.22268 0.22681 Eigenvalues --- 0.23279 0.24394 0.24704 0.26571 0.28330 Eigenvalues --- 0.31040 0.33705 0.33713 0.33725 0.33738 Eigenvalues --- 0.36994 0.37218 0.37230 0.37949 0.41670 Eigenvalues --- 0.42210 0.45403 0.46397 0.46472 0.46529 Eigenvalues --- 0.87533 RFO step: Lambda=-8.19067932D-03 EMin= 7.14250953D-03 Quartic linear search produced a step of 0.33773. Iteration 1 RMS(Cart)= 0.07475217 RMS(Int)= 0.00759321 Iteration 2 RMS(Cart)= 0.00762810 RMS(Int)= 0.00370267 Iteration 3 RMS(Cart)= 0.00011312 RMS(Int)= 0.00370159 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00370159 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00370159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66332 -0.00662 -0.00075 -0.01634 -0.01711 2.64620 R2 2.63755 0.00004 -0.00132 0.00082 -0.00075 2.63680 R3 2.05182 0.00067 -0.00243 0.00351 0.00108 2.05290 R4 2.67004 -0.00044 0.00709 -0.00926 -0.00342 2.66662 R5 2.81573 -0.00499 0.01422 -0.03941 -0.02635 2.78938 R6 2.64799 -0.00331 0.00288 -0.01032 -0.00720 2.64079 R7 2.86728 -0.00278 0.00520 -0.02711 -0.02243 2.84485 R8 2.63776 0.00051 -0.00124 0.00205 0.00084 2.63860 R9 2.05494 0.00047 -0.00146 0.00216 0.00070 2.05563 R10 2.64947 -0.00123 -0.00202 -0.00201 -0.00425 2.64522 R11 2.05379 0.00085 -0.00154 0.00357 0.00203 2.05582 R12 2.05487 0.00099 -0.00155 0.00414 0.00258 2.05746 R13 2.06670 0.00301 0.00503 0.00812 0.01315 2.07985 R14 2.10579 -0.00296 0.01455 -0.01761 -0.00306 2.10273 R15 2.70689 0.00046 -0.00252 -0.00550 -0.00877 2.69813 R16 2.09660 -0.00323 0.00436 -0.01183 -0.00747 2.08913 R17 2.09322 -0.00328 0.00444 -0.01213 -0.00769 2.08553 R18 3.53138 -0.00386 0.02009 -0.01714 0.00471 3.53610 R19 2.69768 0.01803 -0.00374 0.02613 0.02239 2.72007 R20 3.13614 -0.00196 -0.00290 -0.00362 -0.00512 3.13102 A1 2.08773 0.00033 0.00229 0.00168 0.00386 2.09159 A2 2.10194 -0.00085 -0.00197 -0.00524 -0.00715 2.09480 A3 2.09347 0.00051 -0.00032 0.00354 0.00328 2.09675 A4 2.08639 0.00117 -0.00404 0.00396 0.00079 2.08718 A5 2.13343 0.00132 0.01052 -0.00775 0.00309 2.13652 A6 2.06333 -0.00250 -0.00648 0.00377 -0.00395 2.05937 A7 2.09937 -0.00033 0.00037 -0.00057 -0.00107 2.09829 A8 2.02188 0.00162 0.00348 0.01768 0.01836 2.04024 A9 2.14248 -0.00078 0.00211 -0.00407 -0.00353 2.13895 A10 2.08889 -0.00012 -0.00011 0.00113 0.00145 2.09033 A11 2.09749 -0.00016 0.00053 -0.00262 -0.00232 2.09516 A12 2.09678 0.00028 -0.00043 0.00149 0.00084 2.09762 A13 2.09869 -0.00058 -0.00035 -0.00258 -0.00297 2.09572 A14 2.09268 0.00041 0.00081 0.00166 0.00249 2.09517 A15 2.09178 0.00017 -0.00046 0.00090 0.00046 2.09224 A16 2.10431 -0.00051 0.00172 -0.00364 -0.00223 2.10208 A17 2.09030 0.00028 -0.00027 0.00157 0.00145 2.09175 A18 2.08853 0.00023 -0.00145 0.00211 0.00081 2.08935 A19 1.92035 0.00305 0.02192 0.02785 0.05226 1.97261 A20 1.98670 0.00000 0.00532 -0.01285 -0.01096 1.97575 A21 1.83346 0.00425 0.01405 0.02553 0.03623 1.86969 A22 1.92961 -0.00082 -0.00645 -0.00587 -0.01252 1.91709 A23 2.02229 -0.00745 -0.07364 -0.03088 -0.10426 1.91802 A24 1.76791 0.00070 0.04023 -0.00717 0.03388 1.80180 A25 1.93012 -0.00140 -0.00032 -0.00653 -0.00733 1.92279 A26 1.96959 0.00260 0.01335 0.01139 0.02385 1.99344 A27 1.86808 0.00229 0.01014 0.02304 0.03556 1.90363 A28 1.85671 -0.00062 -0.00972 -0.00736 -0.01716 1.83955 A29 1.94020 -0.00277 -0.00138 -0.03052 -0.03292 1.90728 A30 1.90013 -0.00022 -0.01192 0.00885 -0.00507 1.89506 A31 1.85924 -0.00545 -0.05239 -0.03660 -0.10975 1.74949 A32 1.67268 0.00384 -0.02064 0.03883 0.01090 1.68358 A33 2.28452 -0.00850 -0.03089 -0.09919 -0.15035 2.13417 A34 2.18668 -0.00583 0.04092 -0.04682 -0.00534 2.18134 D1 0.02412 0.00050 0.00103 0.00481 0.00583 0.02994 D2 -3.10846 0.00142 0.00536 0.00795 0.01320 -3.09526 D3 -3.12695 0.00015 0.00125 0.00344 0.00466 -3.12229 D4 0.02366 0.00107 0.00557 0.00658 0.01203 0.03569 D5 0.01165 0.00010 0.00164 -0.00337 -0.00190 0.00975 D6 -3.13937 -0.00002 0.00139 0.00144 0.00280 -3.13657 D7 -3.12051 0.00046 0.00144 -0.00196 -0.00067 -3.12118 D8 0.01165 0.00034 0.00118 0.00285 0.00403 0.01568 D9 -0.04775 -0.00085 -0.00344 -0.00143 -0.00448 -0.05223 D10 2.88890 0.00167 0.02270 0.06588 0.08882 2.97772 D11 3.08519 -0.00171 -0.00764 -0.00451 -0.01149 3.07369 D12 -0.26134 0.00081 0.01851 0.06280 0.08180 -0.17954 D13 2.09993 -0.00056 -0.00622 -0.05687 -0.06342 2.03650 D14 0.02253 -0.00053 -0.00251 -0.05055 -0.05219 -0.02966 D15 -2.06741 -0.00332 -0.00187 -0.08348 -0.08589 -2.15330 D16 -1.03277 0.00033 -0.00194 -0.05376 -0.05618 -1.08895 D17 -3.11016 0.00036 0.00177 -0.04744 -0.04495 3.12808 D18 1.08308 -0.00243 0.00240 -0.08037 -0.07865 1.00444 D19 0.03532 0.00055 0.00323 -0.00351 -0.00082 0.03450 D20 -3.09755 0.00035 0.00525 -0.00192 0.00278 -3.09477 D21 -2.88674 -0.00245 -0.02498 -0.07826 -0.10220 -2.98894 D22 0.26358 -0.00264 -0.02296 -0.07666 -0.09860 0.16498 D23 1.37419 -0.00538 -0.04961 -0.04802 -0.09706 1.27713 D24 -2.73218 -0.00406 -0.03807 -0.04343 -0.08019 -2.81237 D25 -0.81398 -0.00083 0.01753 -0.04314 -0.02400 -0.83797 D26 -1.97791 -0.00272 -0.02305 0.02166 -0.00101 -1.97892 D27 0.19891 -0.00140 -0.01151 0.02625 0.01586 0.21476 D28 2.11711 0.00183 0.04408 0.02654 0.07206 2.18916 D29 0.00069 0.00002 -0.00050 0.00491 0.00471 0.00540 D30 3.13316 -0.00014 -0.00066 0.00290 0.00236 3.13553 D31 3.13356 0.00021 -0.00252 0.00329 0.00109 3.13465 D32 -0.01715 0.00005 -0.00269 0.00128 -0.00126 -0.01841 D33 -0.02436 -0.00036 -0.00198 -0.00143 -0.00336 -0.02772 D34 3.12666 -0.00024 -0.00173 -0.00623 -0.00806 3.11860 D35 3.12635 -0.00020 -0.00182 0.00057 -0.00103 3.12532 D36 -0.00582 -0.00008 -0.00157 -0.00423 -0.00573 -0.01155 D37 1.11109 -0.00470 -0.05104 -0.02697 -0.07600 1.03509 D38 -1.01185 -0.00712 -0.04287 -0.06212 -0.10229 -1.11414 D39 -3.10027 -0.00282 -0.02749 -0.03452 -0.05808 3.12484 D40 -3.10643 0.00930 0.05854 0.13724 0.19084 -2.91559 D41 -0.73650 -0.00078 -0.04001 0.02857 -0.00591 -0.74241 D42 -0.99697 0.00742 0.06368 0.12591 0.18431 -0.81266 D43 1.37296 -0.00267 -0.03487 0.01724 -0.01244 1.36053 D44 1.04276 0.00492 0.04310 0.10463 0.14260 1.18536 D45 -2.87049 -0.00516 -0.05545 -0.00404 -0.05415 -2.92464 D46 -0.30778 0.00348 0.06000 0.01428 0.06873 -0.23904 D47 1.74869 -0.00527 -0.08842 -0.05517 -0.12989 1.61881 Item Value Threshold Converged? Maximum Force 0.018031 0.000450 NO RMS Force 0.003402 0.000300 NO Maximum Displacement 0.458360 0.001800 NO RMS Displacement 0.075595 0.001200 NO Predicted change in Energy=-7.698644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127576 -0.036963 -0.022910 2 6 0 2.519427 -0.097844 0.118217 3 6 0 3.262329 1.097535 0.220223 4 6 0 2.621252 2.335052 0.118116 5 6 0 1.235373 2.386548 -0.044076 6 6 0 0.490863 1.202382 -0.097580 7 1 0 0.546845 -0.953026 -0.083998 8 1 0 3.202306 3.253978 0.153444 9 1 0 0.731012 3.347597 -0.118375 10 1 0 -0.591776 1.249935 -0.202587 11 6 0 4.716635 0.966415 0.586440 12 1 0 5.333936 0.574143 -0.235993 13 1 0 5.158446 1.911872 0.972518 14 6 0 3.256776 -1.376270 0.145371 15 1 0 3.943026 -1.438904 -0.719099 16 1 0 2.614409 -2.270910 0.075009 17 16 0 4.247766 -1.476949 1.729439 18 8 0 5.106056 -2.591331 1.423897 19 8 0 4.789733 0.088652 1.710169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400311 0.000000 3 C 2.429685 1.411113 0.000000 4 C 2.806672 2.435026 1.397446 0.000000 5 C 2.425999 2.801310 2.416601 1.396287 0.000000 6 C 1.395333 2.419137 2.791597 2.422400 1.399788 7 H 1.086348 2.159469 3.416314 3.893003 3.410047 8 H 3.894342 3.420860 2.158312 1.087795 2.158767 9 H 3.409050 3.889147 3.403673 2.157355 1.087894 10 H 2.155125 3.405731 3.880222 3.406446 2.157658 11 C 3.776165 2.485882 1.505428 2.546198 3.812285 12 H 4.255857 2.915218 2.184864 3.253437 4.485517 13 H 4.586583 3.425378 2.196441 2.710432 4.080353 14 C 2.521022 1.476074 2.474943 3.765441 4.275601 15 H 3.221316 2.127480 2.789121 4.085432 4.735095 16 H 2.685289 2.175569 3.433265 4.606168 4.858790 17 S 3.857444 2.735896 3.142735 4.446714 5.210229 18 O 4.944325 3.822686 4.296031 5.669970 6.474288 19 O 4.053484 2.779098 2.360242 3.504747 4.581613 6 7 8 9 10 6 C 0.000000 7 H 2.156177 0.000000 8 H 3.409396 4.980636 0.000000 9 H 2.158715 4.304702 2.487959 0.000000 10 H 1.088759 2.482652 4.305578 2.481339 0.000000 11 C 4.287273 4.639062 2.777341 4.695953 5.374214 12 H 4.885611 5.027086 3.446306 5.375201 5.964216 13 H 4.840952 5.530889 2.509705 4.780536 5.906275 14 C 3.789293 2.752357 4.630576 5.363204 4.672192 15 H 4.390911 3.489050 4.830439 5.795557 5.297270 16 H 4.074676 2.457015 5.556632 5.928929 4.770014 17 S 4.962976 4.154500 5.094941 6.249657 5.881309 18 O 6.164994 5.073874 6.277416 7.535945 7.061591 19 O 4.794646 4.722947 3.868153 5.517019 5.828194 11 12 13 14 15 11 C 0.000000 12 H 1.100607 0.000000 13 H 1.112718 1.811302 0.000000 14 C 2.795337 2.874743 3.887467 0.000000 15 H 2.844022 2.494069 3.945442 1.105518 0.000000 16 H 3.893737 3.948022 4.977279 1.103615 1.757289 17 S 2.737940 3.041327 3.589760 1.871222 2.467723 18 O 3.675668 3.581534 4.526071 2.555550 2.696879 19 O 1.427788 2.078318 2.001052 2.635251 2.991936 16 17 18 19 16 H 0.000000 17 S 2.456699 0.000000 18 O 2.851398 1.439397 0.000000 19 O 3.601849 1.656866 2.713728 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 1.586328 -1.531230 -0.009969 2 6 0 0.567203 -0.624441 0.306243 3 6 0 0.842883 0.759471 0.311508 4 6 0 2.139125 1.219458 0.064475 5 6 0 3.154386 0.306898 -0.228950 6 6 0 2.872438 -1.063187 -0.281653 7 1 0 1.377481 -2.597050 -0.033714 8 1 0 2.357602 2.284015 0.112252 9 1 0 4.163871 0.660460 -0.427565 10 1 0 3.663823 -1.767721 -0.532125 11 6 0 -0.334719 1.687979 0.443566 12 1 0 -0.760971 1.700951 1.458197 13 1 0 -0.112647 2.727278 0.113896 14 6 0 -0.798234 -1.060227 0.659040 15 1 0 -1.035625 -0.766322 1.697999 16 1 0 -0.948395 -2.152952 0.622027 17 16 0 -2.018474 -0.250944 -0.506099 18 8 0 -3.252277 -0.532123 0.179855 19 8 0 -1.320975 1.251889 -0.492225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3751710 0.6991302 0.5769959 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 341.6551692252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.007851 -0.000278 -0.008882 Ang= -1.36 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) = -0.731341957551E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 0.9979 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 -0.000893659 -0.000449975 -0.001248581 2 6 -0.000075351 0.001498142 -0.001778697 3 6 0.001027549 0.000212649 0.002911261 4 6 0.001200868 -0.000040670 -0.001126456 5 6 -0.001188820 -0.000048268 -0.000401291 6 6 -0.000944421 0.001574823 -0.000221848 7 1 -0.000778070 -0.000717283 -0.000005733 8 1 -0.000029076 0.000718026 0.001250932 9 1 -0.000010454 0.000327631 -0.000201970 10 1 -0.000388460 -0.000074689 -0.000087425 11 6 -0.003687813 0.003660300 -0.003845751 12 1 0.001530739 0.000046594 -0.001632519 13 1 -0.000479524 -0.002277959 -0.000671293 14 6 -0.003962607 -0.002251536 0.005632569 15 1 0.001340363 -0.002706554 -0.000238842 16 1 0.000526757 0.000764452 0.000278226 17 16 -0.022008287 0.008638865 -0.008045224 18 8 0.017156252 -0.008754013 -0.000932186 19 8 0.011664015 -0.000120532 0.010364829 ------------------------------------------------------------------- Cartesian Forces: Max 0.022008287 RMS 0.004925961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017205236 RMS 0.002707342 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.20D-03 DEPred=-7.70D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 1.4270D+00 1.5740D+00 Trust test= 1.06D+00 RLast= 5.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00689 0.00829 0.01087 0.01550 0.01772 Eigenvalues --- 0.02122 0.02155 0.02155 0.02155 0.02156 Eigenvalues --- 0.02158 0.03951 0.04693 0.06466 0.06955 Eigenvalues --- 0.07268 0.09406 0.10496 0.10982 0.11302 Eigenvalues --- 0.15185 0.15998 0.15999 0.16000 0.16037 Eigenvalues --- 0.18508 0.19365 0.21998 0.22379 0.22797 Eigenvalues --- 0.23110 0.24515 0.24804 0.26451 0.28397 Eigenvalues --- 0.31117 0.33688 0.33714 0.33725 0.33730 Eigenvalues --- 0.37107 0.37140 0.37306 0.37701 0.41862 Eigenvalues --- 0.42290 0.45437 0.46423 0.46468 0.47275 Eigenvalues --- 0.84416 RFO step: Lambda=-4.69837045D-03 EMin= 6.88626164D-03 Quartic linear search produced a step of 0.24276. Iteration 1 RMS(Cart)= 0.06275924 RMS(Int)= 0.00222733 Iteration 2 RMS(Cart)= 0.00262460 RMS(Int)= 0.00050749 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00050748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64620 0.00263 -0.00415 0.00672 0.00249 2.64869 R2 2.63680 0.00185 -0.00018 0.00418 0.00386 2.64066 R3 2.05290 0.00102 0.00026 0.00387 0.00413 2.05704 R4 2.66662 0.00302 -0.00083 0.00866 0.00752 2.67413 R5 2.78938 0.00283 -0.00640 0.01776 0.01076 2.80013 R6 2.64079 0.00100 -0.00175 0.00271 0.00110 2.64189 R7 2.84485 0.00235 -0.00545 0.00582 0.00060 2.84545 R8 2.63860 0.00180 0.00020 0.00337 0.00365 2.64225 R9 2.05563 0.00063 0.00017 0.00252 0.00269 2.05832 R10 2.64522 0.00042 -0.00103 -0.00099 -0.00207 2.64314 R11 2.05582 0.00031 0.00049 0.00143 0.00192 2.05774 R12 2.05746 0.00039 0.00063 0.00171 0.00233 2.05979 R13 2.07985 0.00206 0.00319 0.00599 0.00918 2.08903 R14 2.10273 -0.00236 -0.00074 -0.00842 -0.00916 2.09357 R15 2.69813 0.00555 -0.00213 0.02343 0.02143 2.71955 R16 2.08913 0.00117 -0.00181 0.00247 0.00065 2.08978 R17 2.08553 -0.00094 -0.00187 -0.00420 -0.00607 2.07946 R18 3.53610 -0.00306 0.00114 -0.00945 -0.00821 3.52788 R19 2.72007 0.01721 0.00544 0.02559 0.03103 2.75110 R20 3.13102 0.00284 -0.00124 0.01169 0.01090 3.14192 A1 2.09159 -0.00029 0.00094 0.00312 0.00388 2.09547 A2 2.09480 0.00042 -0.00174 0.00036 -0.00129 2.09351 A3 2.09675 -0.00013 0.00080 -0.00348 -0.00260 2.09415 A4 2.08718 0.00029 0.00019 -0.00246 -0.00161 2.08557 A5 2.13652 0.00181 0.00075 -0.00621 -0.00482 2.13170 A6 2.05937 -0.00210 -0.00096 0.00874 0.00647 2.06585 A7 2.09829 -0.00099 -0.00026 -0.00339 -0.00432 2.09398 A8 2.04024 0.00214 0.00446 0.01860 0.02133 2.06157 A9 2.13895 -0.00109 -0.00086 -0.01023 -0.01204 2.12690 A10 2.09033 0.00056 0.00035 0.00426 0.00486 2.09520 A11 2.09516 0.00000 -0.00056 -0.00004 -0.00074 2.09443 A12 2.09762 -0.00056 0.00020 -0.00416 -0.00409 2.09354 A13 2.09572 0.00055 -0.00072 0.00027 -0.00039 2.09533 A14 2.09517 -0.00040 0.00060 -0.00104 -0.00047 2.09470 A15 2.09224 -0.00015 0.00011 0.00079 0.00087 2.09310 A16 2.10208 -0.00012 -0.00054 -0.00159 -0.00228 2.09980 A17 2.09175 -0.00003 0.00035 0.00013 0.00055 2.09230 A18 2.08935 0.00015 0.00020 0.00147 0.00174 2.09108 A19 1.97261 -0.00035 0.01269 -0.00137 0.01163 1.98424 A20 1.97575 0.00029 -0.00266 0.00309 -0.00008 1.97567 A21 1.86969 0.00144 0.00880 0.01774 0.02695 1.89664 A22 1.91709 -0.00039 -0.00304 -0.00454 -0.00773 1.90936 A23 1.91802 0.00062 -0.02531 -0.00704 -0.03303 1.88499 A24 1.80180 -0.00163 0.00823 -0.00819 0.00009 1.80189 A25 1.92279 -0.00011 -0.00178 0.00984 0.00867 1.93146 A26 1.99344 0.00166 0.00579 0.00583 0.01189 2.00532 A27 1.90363 0.00047 0.00863 0.01362 0.02051 1.92414 A28 1.83955 -0.00053 -0.00416 -0.00993 -0.01452 1.82503 A29 1.90728 -0.00233 -0.00799 -0.02220 -0.02975 1.87753 A30 1.89506 0.00063 -0.00123 0.00044 -0.00095 1.89411 A31 1.74949 0.00535 -0.02664 0.04223 0.01512 1.76461 A32 1.68358 0.00610 0.00265 0.05096 0.05309 1.73667 A33 2.13417 -0.00688 -0.03650 -0.07348 -0.11175 2.02242 A34 2.18134 -0.00743 -0.00130 -0.04356 -0.04522 2.13613 D1 0.02994 0.00017 0.00141 0.00207 0.00352 0.03347 D2 -3.09526 0.00051 0.00320 -0.00347 -0.00040 -3.09566 D3 -3.12229 -0.00003 0.00113 0.00178 0.00293 -3.11936 D4 0.03569 0.00032 0.00292 -0.00376 -0.00099 0.03470 D5 0.00975 -0.00011 -0.00046 -0.00581 -0.00641 0.00335 D6 -3.13657 -0.00012 0.00068 -0.00274 -0.00209 -3.13865 D7 -3.12118 0.00009 -0.00016 -0.00554 -0.00582 -3.12701 D8 0.01568 0.00007 0.00098 -0.00247 -0.00150 0.01418 D9 -0.05223 -0.00009 -0.00109 0.00422 0.00333 -0.04890 D10 2.97772 0.00044 0.02156 0.05214 0.07460 3.05232 D11 3.07369 -0.00038 -0.00279 0.00938 0.00701 3.08070 D12 -0.17954 0.00015 0.01986 0.05730 0.07828 -0.10126 D13 2.03650 -0.00002 -0.01540 -0.06955 -0.08467 1.95183 D14 -0.02966 -0.00036 -0.01267 -0.06767 -0.08016 -0.10982 D15 -2.15330 -0.00266 -0.02085 -0.08233 -0.10311 -2.25640 D16 -1.08895 0.00030 -0.01364 -0.07491 -0.08848 -1.17743 D17 3.12808 -0.00004 -0.01091 -0.07303 -0.08397 3.04410 D18 1.00444 -0.00234 -0.01909 -0.08768 -0.10692 0.89752 D19 0.03450 -0.00002 -0.00020 -0.00651 -0.00703 0.02747 D20 -3.09477 -0.00036 0.00068 -0.01197 -0.01165 -3.10641 D21 -2.98894 -0.00080 -0.02481 -0.05914 -0.08326 -3.07220 D22 0.16498 -0.00113 -0.02394 -0.06460 -0.08787 0.07710 D23 1.27713 -0.00016 -0.02356 -0.02733 -0.05063 1.22651 D24 -2.81237 -0.00074 -0.01947 -0.03213 -0.05157 -2.86394 D25 -0.83797 -0.00170 -0.00583 -0.02980 -0.03509 -0.87307 D26 -1.97892 0.00040 -0.00024 0.02233 0.02266 -1.95626 D27 0.21476 -0.00018 0.00385 0.01753 0.02171 0.23648 D28 2.18916 -0.00114 0.01749 0.01985 0.03819 2.22735 D29 0.00540 0.00007 0.00114 0.00279 0.00414 0.00954 D30 3.13553 0.00003 0.00057 0.00435 0.00500 3.14053 D31 3.13465 0.00040 0.00026 0.00829 0.00877 -3.13976 D32 -0.01841 0.00037 -0.00030 0.00985 0.00964 -0.00877 D33 -0.02772 -0.00002 -0.00082 0.00337 0.00257 -0.02515 D34 3.11860 0.00000 -0.00196 0.00030 -0.00174 3.11686 D35 3.12532 0.00002 -0.00025 0.00183 0.00172 3.12704 D36 -0.01155 0.00004 -0.00139 -0.00124 -0.00259 -0.01414 D37 1.03509 -0.00026 -0.01845 -0.01932 -0.03784 0.99725 D38 -1.11414 -0.00112 -0.02483 -0.02462 -0.04862 -1.16277 D39 3.12484 -0.00008 -0.01410 -0.01189 -0.02551 3.09933 D40 -2.91559 0.00570 0.04633 0.09874 0.14469 -2.77090 D41 -0.74241 0.00169 -0.00144 0.04783 0.04730 -0.69511 D42 -0.81266 0.00443 0.04474 0.10557 0.14933 -0.66333 D43 1.36053 0.00042 -0.00302 0.05466 0.05194 1.41246 D44 1.18536 0.00291 0.03462 0.08231 0.11662 1.30198 D45 -2.92464 -0.00110 -0.01315 0.03140 0.01923 -2.90542 D46 -0.23904 -0.00104 0.01669 -0.00072 0.01637 -0.22267 D47 1.61881 0.00761 -0.03153 0.06375 0.03218 1.65099 Item Value Threshold Converged? Maximum Force 0.017205 0.000450 NO RMS Force 0.002707 0.000300 NO Maximum Displacement 0.276097 0.001800 NO RMS Displacement 0.062467 0.001200 NO Predicted change in Energy=-3.247890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108890 -0.027646 -0.051050 2 6 0 2.495218 -0.105015 0.140440 3 6 0 3.247267 1.085930 0.276647 4 6 0 2.615780 2.327863 0.161273 5 6 0 1.236114 2.394246 -0.055828 6 6 0 0.483910 1.218530 -0.146488 7 1 0 0.520304 -0.939386 -0.135941 8 1 0 3.199663 3.244535 0.233304 9 1 0 0.744574 3.361836 -0.144631 10 1 0 -0.594747 1.275276 -0.292650 11 6 0 4.713517 0.966544 0.597775 12 1 0 5.320088 0.569612 -0.236833 13 1 0 5.159751 1.914127 0.958799 14 6 0 3.212885 -1.400408 0.190857 15 1 0 3.867630 -1.518456 -0.692493 16 1 0 2.565061 -2.289787 0.176006 17 16 0 4.295478 -1.480476 1.709675 18 8 0 5.252160 -2.505682 1.318376 19 8 0 4.868447 0.080270 1.720984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401627 0.000000 3 C 2.433123 1.415091 0.000000 4 C 2.804322 2.435953 1.398029 0.000000 5 C 2.425236 2.805382 2.422182 1.398219 0.000000 6 C 1.397377 2.424760 2.798708 2.422851 1.398692 7 H 1.088536 2.161677 3.421763 3.892849 3.410558 8 H 3.893502 3.424085 2.159565 1.089218 2.159193 9 H 3.410289 3.894237 3.408914 2.159650 1.088912 10 H 2.158323 3.411840 3.888576 3.409028 2.158757 11 C 3.795092 2.505643 1.505745 2.538548 3.815477 12 H 4.257396 2.928711 2.197006 3.250110 4.476706 13 H 4.604318 3.441858 2.192906 2.697965 4.081042 14 C 2.523844 1.481766 2.488056 3.775900 4.285776 15 H 3.200720 2.138950 2.847264 4.134032 4.758094 16 H 2.699864 2.186176 3.445431 4.617952 4.874424 17 S 3.919848 2.755962 3.120698 4.440989 5.243107 18 O 5.018234 3.840764 4.243168 5.626060 6.482774 19 O 4.157645 2.857388 2.392840 3.543851 4.658904 6 7 8 9 10 6 C 0.000000 7 H 2.158248 0.000000 8 H 3.409436 4.982018 0.000000 9 H 2.159100 4.307074 2.486775 0.000000 10 H 1.089993 2.484477 4.307221 2.483833 0.000000 11 C 4.301977 4.664113 2.759319 4.694795 5.391275 12 H 4.880356 5.032414 3.445642 5.361002 5.957042 13 H 4.854792 5.555669 2.477554 4.775689 5.923555 14 C 3.797360 2.751242 4.645157 5.374392 4.678796 15 H 4.386203 3.442335 4.897894 5.819870 5.279927 16 H 4.091879 2.470207 5.570882 5.946244 4.786825 17 S 5.025736 4.236864 5.070129 6.284533 5.959679 18 O 6.225094 5.192185 6.201220 7.542313 7.146844 19 O 4.899719 4.836757 3.874353 5.590664 5.943841 11 12 13 14 15 11 C 0.000000 12 H 1.105465 0.000000 13 H 1.107870 1.806368 0.000000 14 C 2.831950 2.916197 3.919970 0.000000 15 H 2.924986 2.584045 4.022309 1.105863 0.000000 16 H 3.923958 3.992089 5.001807 1.100405 1.745259 17 S 2.720107 3.006921 3.582472 1.866876 2.440268 18 O 3.586887 3.446842 4.435374 2.579064 2.633464 19 O 1.439126 2.067966 2.007191 2.697143 3.063075 16 17 18 19 16 H 0.000000 17 S 2.449790 0.000000 18 O 2.927819 1.455817 0.000000 19 O 3.648248 1.662633 2.645085 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 1.657967 -1.517851 -0.016030 2 6 0 0.592546 -0.649969 0.260043 3 6 0 0.816074 0.747337 0.267216 4 6 0 2.103834 1.249803 0.058205 5 6 0 3.165141 0.374164 -0.190594 6 6 0 2.938024 -1.005004 -0.242092 7 1 0 1.489873 -2.592968 -0.043940 8 1 0 2.282293 2.323628 0.096250 9 1 0 4.167797 0.766091 -0.354310 10 1 0 3.763870 -1.682430 -0.459246 11 6 0 -0.371196 1.655027 0.450947 12 1 0 -0.799688 1.625141 1.469551 13 1 0 -0.164421 2.706394 0.169438 14 6 0 -0.770311 -1.146418 0.563016 15 1 0 -1.033876 -0.943998 1.617764 16 1 0 -0.903897 -2.232603 0.447921 17 16 0 -2.027584 -0.277311 -0.508965 18 8 0 -3.244613 -0.483627 0.262835 19 8 0 -1.399522 1.261776 -0.475867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3918756 0.6914712 0.5695104 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 340.8957734567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.007277 -0.000404 -0.007951 Ang= -1.24 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) = -0.768895909773E-01 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 0.9978 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 0.000035149 -0.000596303 -0.000651617 2 6 0.002857683 0.000776676 0.001004862 3 6 0.001296811 -0.003188199 -0.001201404 4 6 0.000373487 -0.000139135 -0.000310814 5 6 0.000007967 -0.000000899 0.000305161 6 6 -0.000096131 0.000109761 0.000161800 7 1 -0.000084837 0.000197484 -0.000030659 8 1 -0.000283960 0.000170023 0.000766233 9 1 0.000314611 -0.000111969 -0.000087422 10 1 0.000361448 -0.000214426 -0.000202568 11 6 -0.002136427 -0.003096791 0.000668877 12 1 -0.001104590 0.001498536 -0.001713180 13 1 0.000112085 -0.000718103 0.000595877 14 6 0.000656779 0.002852060 0.005596564 15 1 0.000508290 -0.001034837 -0.002289809 16 1 -0.001534920 0.000655848 0.000954714 17 16 -0.011878001 -0.002119811 -0.005301990 18 8 0.006803181 -0.000304600 0.000077685 19 8 0.003791373 0.005264685 0.001657688 ------------------------------------------------------------------- Cartesian Forces: Max 0.011878001 RMS 0.002521080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004664295 RMS 0.001321830 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.76D-03 DEPred=-3.25D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-01 DXNew= 2.4000D+00 1.2671D+00 Trust test= 1.16D+00 RLast= 4.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00642 0.00827 0.01095 0.01542 0.01642 Eigenvalues --- 0.02099 0.02155 0.02155 0.02155 0.02156 Eigenvalues --- 0.02164 0.03761 0.04408 0.06364 0.06828 Eigenvalues --- 0.07284 0.09814 0.10574 0.11255 0.11599 Eigenvalues --- 0.12909 0.15999 0.15999 0.16000 0.16008 Eigenvalues --- 0.18636 0.19262 0.21999 0.22319 0.22499 Eigenvalues --- 0.22931 0.24557 0.24866 0.26198 0.29156 Eigenvalues --- 0.32404 0.33702 0.33715 0.33728 0.33740 Eigenvalues --- 0.37030 0.37171 0.37347 0.37688 0.42149 Eigenvalues --- 0.42504 0.45748 0.46431 0.46469 0.47977 Eigenvalues --- 0.82713 RFO step: Lambda=-1.48767662D-03 EMin= 6.41732507D-03 Quartic linear search produced a step of 0.52464. Iteration 1 RMS(Cart)= 0.05488174 RMS(Int)= 0.00193983 Iteration 2 RMS(Cart)= 0.00213756 RMS(Int)= 0.00048809 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00048809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64869 -0.00011 0.00130 -0.00274 -0.00152 2.64717 R2 2.64066 -0.00032 0.00203 -0.00253 -0.00050 2.64016 R3 2.05704 -0.00012 0.00217 -0.00138 0.00079 2.05783 R4 2.67413 -0.00226 0.00394 -0.00870 -0.00505 2.66908 R5 2.80013 -0.00303 0.00564 -0.01305 -0.00777 2.79236 R6 2.64189 -0.00021 0.00058 -0.00100 -0.00042 2.64147 R7 2.84545 -0.00236 0.00031 -0.01663 -0.01614 2.82931 R8 2.64225 -0.00039 0.00192 -0.00279 -0.00078 2.64147 R9 2.05832 0.00004 0.00141 -0.00021 0.00120 2.05952 R10 2.64314 -0.00013 -0.00109 -0.00161 -0.00260 2.64054 R11 2.05774 -0.00023 0.00101 -0.00113 -0.00012 2.05763 R12 2.05979 -0.00034 0.00122 -0.00170 -0.00047 2.05932 R13 2.08903 0.00015 0.00482 -0.00064 0.00418 2.09320 R14 2.09357 -0.00037 -0.00481 0.00158 -0.00322 2.09035 R15 2.71955 -0.00168 0.01124 -0.01733 -0.00582 2.71373 R16 2.08978 0.00224 0.00034 0.00745 0.00779 2.09757 R17 2.07946 0.00036 -0.00318 0.00162 -0.00156 2.07790 R18 3.52788 -0.00432 -0.00431 -0.01787 -0.02232 3.50556 R19 2.75110 0.00466 0.01628 0.00358 0.01986 2.77095 R20 3.14192 0.00297 0.00572 0.01458 0.02055 3.16247 A1 2.09547 -0.00032 0.00203 0.00035 0.00212 2.09759 A2 2.09351 0.00034 -0.00068 0.00075 0.00021 2.09372 A3 2.09415 -0.00003 -0.00136 -0.00108 -0.00231 2.09184 A4 2.08557 0.00058 -0.00084 0.00073 0.00019 2.08577 A5 2.13170 -0.00051 -0.00253 -0.00909 -0.01076 2.12094 A6 2.06585 -0.00008 0.00340 0.00824 0.01045 2.07630 A7 2.09398 0.00002 -0.00227 0.00122 -0.00135 2.09263 A8 2.06157 0.00112 0.01119 0.00414 0.01422 2.07579 A9 2.12690 -0.00114 -0.00632 -0.00628 -0.01248 2.11442 A10 2.09520 -0.00002 0.00255 0.00010 0.00255 2.09775 A11 2.09443 0.00024 -0.00039 0.00168 0.00131 2.09573 A12 2.09354 -0.00022 -0.00214 -0.00171 -0.00384 2.08969 A13 2.09533 -0.00008 -0.00020 -0.00109 -0.00128 2.09405 A14 2.09470 -0.00018 -0.00025 -0.00108 -0.00134 2.09336 A15 2.09310 0.00026 0.00045 0.00222 0.00266 2.09576 A16 2.09980 -0.00017 -0.00120 -0.00017 -0.00144 2.09836 A17 2.09230 -0.00012 0.00029 -0.00149 -0.00117 2.09114 A18 2.09108 0.00028 0.00091 0.00165 0.00260 2.09368 A19 1.98424 -0.00171 0.00610 -0.01697 -0.01121 1.97303 A20 1.97567 0.00054 -0.00004 0.00066 0.00061 1.97628 A21 1.89664 -0.00013 0.01414 0.00290 0.01768 1.91432 A22 1.90936 0.00014 -0.00406 -0.00141 -0.00552 1.90385 A23 1.88499 0.00273 -0.01733 0.02193 0.00413 1.88912 A24 1.80189 -0.00138 0.00005 -0.00441 -0.00445 1.79744 A25 1.93146 -0.00072 0.00455 0.00246 0.00745 1.93892 A26 2.00532 -0.00012 0.00624 -0.02005 -0.01328 1.99204 A27 1.92414 -0.00020 0.01076 0.00329 0.01197 1.93611 A28 1.82503 0.00018 -0.00762 0.00356 -0.00434 1.82069 A29 1.87753 0.00079 -0.01561 0.02108 0.00595 1.88348 A30 1.89411 0.00016 -0.00050 -0.00782 -0.00788 1.88623 A31 1.76461 0.00389 0.00793 0.01694 0.02708 1.79169 A32 1.73667 0.00135 0.02785 0.00609 0.03366 1.77033 A33 2.02242 -0.00375 -0.05863 -0.04157 -0.10026 1.92216 A34 2.13613 -0.00292 -0.02372 -0.00802 -0.03215 2.10398 D1 0.03347 -0.00022 0.00185 -0.01538 -0.01354 0.01992 D2 -3.09566 0.00008 -0.00021 -0.00464 -0.00507 -3.10074 D3 -3.11936 -0.00023 0.00154 -0.01304 -0.01148 -3.13084 D4 0.03470 0.00007 -0.00052 -0.00230 -0.00301 0.03169 D5 0.00335 -0.00007 -0.00336 -0.00501 -0.00846 -0.00512 D6 -3.13865 -0.00007 -0.00109 -0.00335 -0.00447 3.14007 D7 -3.12701 -0.00006 -0.00306 -0.00737 -0.01054 -3.13755 D8 0.01418 -0.00007 -0.00079 -0.00571 -0.00655 0.00763 D9 -0.04890 0.00039 0.00175 0.02877 0.03061 -0.01829 D10 3.05232 0.00019 0.03914 0.00330 0.04306 3.09538 D11 3.08070 0.00010 0.00368 0.01831 0.02221 3.10291 D12 -0.10126 -0.00010 0.04107 -0.00716 0.03466 -0.06661 D13 1.95183 -0.00056 -0.04442 -0.05467 -0.09880 1.85303 D14 -0.10982 -0.00019 -0.04206 -0.04751 -0.08962 -0.19944 D15 -2.25640 -0.00016 -0.05409 -0.02488 -0.07875 -2.33515 D16 -1.17743 -0.00028 -0.04642 -0.04399 -0.09031 -1.26774 D17 3.04410 0.00009 -0.04405 -0.03684 -0.08113 2.96297 D18 0.89752 0.00013 -0.05609 -0.01421 -0.07026 0.82726 D19 0.02747 -0.00028 -0.00369 -0.02173 -0.02562 0.00185 D20 -3.10641 -0.00052 -0.00611 -0.03122 -0.03752 3.13926 D21 -3.07220 -0.00012 -0.04368 0.00446 -0.03899 -3.11119 D22 0.07710 -0.00036 -0.04610 -0.00503 -0.05089 0.02622 D23 1.22651 0.00093 -0.02656 0.02630 -0.00023 1.22628 D24 -2.86394 0.00014 -0.02706 0.01064 -0.01656 -2.88050 D25 -0.87307 -0.00133 -0.01841 0.00741 -0.01060 -0.88366 D26 -1.95626 0.00075 0.01189 0.00052 0.01267 -1.94360 D27 0.23648 -0.00004 0.01139 -0.01515 -0.00367 0.23281 D28 2.22735 -0.00151 0.02004 -0.01838 0.00230 2.22965 D29 0.00954 -0.00002 0.00217 0.00126 0.00353 0.01307 D30 3.14053 0.00010 0.00263 0.00652 0.00920 -3.13346 D31 -3.13976 0.00022 0.00460 0.01075 0.01541 -3.12435 D32 -0.00877 0.00033 0.00506 0.01602 0.02108 0.01231 D33 -0.02515 0.00020 0.00135 0.01228 0.01365 -0.01149 D34 3.11686 0.00021 -0.00091 0.01062 0.00965 3.12651 D35 3.12704 0.00009 0.00090 0.00703 0.00800 3.13504 D36 -0.01414 0.00010 -0.00136 0.00537 0.00400 -0.01014 D37 0.99725 0.00008 -0.01985 0.00820 -0.01219 0.98506 D38 -1.16277 0.00055 -0.02551 0.01348 -0.01210 -1.17486 D39 3.09933 -0.00009 -0.01338 0.00799 -0.00546 3.09387 D40 -2.77090 0.00272 0.07591 0.06684 0.14251 -2.62839 D41 -0.69511 0.00034 0.02481 0.02969 0.05483 -0.64029 D42 -0.66333 0.00222 0.07834 0.08479 0.16265 -0.50068 D43 1.41246 -0.00017 0.02725 0.04764 0.07497 1.48743 D44 1.30198 0.00290 0.06118 0.09558 0.15673 1.45871 D45 -2.90542 0.00051 0.01009 0.05843 0.06905 -2.83637 D46 -0.22267 -0.00047 0.00859 -0.02438 -0.01490 -0.23757 D47 1.65099 0.00357 0.01688 -0.01493 -0.00024 1.65075 Item Value Threshold Converged? Maximum Force 0.004664 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.221221 0.001800 NO RMS Displacement 0.054707 0.001200 NO Predicted change in Energy=-1.338109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108936 -0.025071 -0.075322 2 6 0 2.487793 -0.112243 0.155871 3 6 0 3.244911 1.071188 0.301433 4 6 0 2.619329 2.316418 0.192288 5 6 0 1.246340 2.393783 -0.058274 6 6 0 0.492646 1.223982 -0.184764 7 1 0 0.516379 -0.932824 -0.178676 8 1 0 3.200341 3.231412 0.306264 9 1 0 0.764597 3.365940 -0.150072 10 1 0 -0.580187 1.284771 -0.366075 11 6 0 4.706468 0.962983 0.607648 12 1 0 5.300709 0.578413 -0.244367 13 1 0 5.150356 1.913552 0.958335 14 6 0 3.178422 -1.416696 0.225868 15 1 0 3.782044 -1.598617 -0.687703 16 1 0 2.501492 -2.281436 0.281183 17 16 0 4.319625 -1.484809 1.686785 18 8 0 5.369225 -2.402239 1.232067 19 8 0 4.902562 0.083407 1.725734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400820 0.000000 3 C 2.430251 1.412418 0.000000 4 C 2.799191 2.432493 1.397806 0.000000 5 C 2.422814 2.804859 2.423414 1.397808 0.000000 6 C 1.397113 2.425314 2.799053 2.420406 1.397315 7 H 1.088954 2.161423 3.419277 3.888134 3.407881 8 H 3.888992 3.422042 2.160688 1.089853 2.156996 9 H 3.409268 3.893682 3.409061 2.158411 1.088848 10 H 2.157165 3.411244 3.888774 3.407781 2.158900 11 C 3.792747 2.506537 1.497205 2.521995 3.803042 12 H 4.238364 2.923986 2.183353 3.225078 4.446135 13 H 4.599976 3.440499 2.184449 2.674926 4.062692 14 C 2.511992 1.477655 2.489919 3.774897 4.281755 15 H 3.161734 2.143831 2.897372 4.177773 4.771294 16 H 2.675348 2.172852 3.434118 4.600222 4.852660 17 S 3.942636 2.753769 3.099570 4.424235 5.247266 18 O 5.050768 3.834701 4.176540 5.559567 6.454843 19 O 4.200853 2.886841 2.398364 3.542731 4.678513 6 7 8 9 10 6 C 0.000000 7 H 2.156945 0.000000 8 H 3.406244 4.977919 0.000000 9 H 2.159431 4.306019 2.481772 0.000000 10 H 1.089743 2.480988 4.305095 2.487241 0.000000 11 C 4.295618 4.665751 2.739529 4.678321 5.385203 12 H 4.851576 5.017766 3.428286 5.324989 5.924416 13 H 4.845250 5.555933 2.442235 4.751093 5.915113 14 C 3.788825 2.735738 4.648854 5.370427 4.666419 15 H 4.363503 3.371492 4.965433 5.834455 5.238935 16 H 4.067004 2.443542 5.557023 5.924157 4.757470 17 S 5.048368 4.271922 5.039977 6.288246 5.991074 18 O 6.240026 5.263031 6.107306 7.508981 7.179388 19 O 4.939461 4.888568 3.849985 5.605035 5.989948 11 12 13 14 15 11 C 0.000000 12 H 1.107676 0.000000 13 H 1.106164 1.803245 0.000000 14 C 2.853690 2.950540 3.938982 0.000000 15 H 3.015674 2.691162 4.113034 1.109986 0.000000 16 H 3.936337 4.036156 5.007288 1.099577 1.744934 17 S 2.702937 2.991448 3.573459 1.855064 2.437240 18 O 3.486240 3.326987 4.329998 2.604487 2.617340 19 O 1.436044 2.069988 1.999933 2.733598 3.147926 16 17 18 19 16 H 0.000000 17 S 2.432271 0.000000 18 O 3.023685 1.466324 0.000000 19 O 3.666653 1.673509 2.576804 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 1.697003 -1.503099 -0.012414 2 6 0 0.602231 -0.662892 0.228053 3 6 0 0.790813 0.736730 0.248557 4 6 0 2.067463 1.270735 0.051419 5 6 0 3.157526 0.423725 -0.168137 6 6 0 2.969676 -0.960373 -0.206523 7 1 0 1.558192 -2.582822 -0.039826 8 1 0 2.215917 2.350351 0.064492 9 1 0 4.151490 0.843783 -0.313662 10 1 0 3.817353 -1.619675 -0.391737 11 6 0 -0.397986 1.624974 0.447059 12 1 0 -0.811336 1.573305 1.473421 13 1 0 -0.200396 2.682454 0.189586 14 6 0 -0.746795 -1.207025 0.487883 15 1 0 -1.017584 -1.108551 1.559817 16 1 0 -0.845595 -2.282267 0.280128 17 16 0 -2.027243 -0.308223 -0.509048 18 8 0 -3.222990 -0.414683 0.332951 19 8 0 -1.435979 1.256976 -0.474555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4099976 0.6924046 0.5694866 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 341.0841316634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003176 -0.000289 -0.005327 Ang= -0.71 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) = -0.783315163731E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 -0.001743548 -0.000757135 -0.000387628 2 6 0.001844867 0.002018727 -0.000127703 3 6 -0.002653585 -0.001067277 -0.001309817 4 6 -0.000484479 0.001431503 0.000175467 5 6 0.000269211 0.000929082 -0.000037741 6 6 -0.000831958 -0.000580712 0.000272622 7 1 -0.000033761 0.000249692 -0.000036483 8 1 -0.000031216 -0.000061165 -0.000067517 9 1 0.000070154 -0.000090082 0.000067046 10 1 0.000190739 -0.000050414 -0.000202225 11 6 0.003638811 -0.003213108 0.000566619 12 1 -0.000642929 0.001035423 -0.001039272 13 1 0.000930447 0.000671131 0.000877727 14 6 0.004308740 -0.000403071 0.003577675 15 1 -0.000243562 0.000091334 -0.001302924 16 1 -0.001962048 -0.000853868 0.000729123 17 16 -0.000365439 -0.005510282 -0.003754929 18 8 -0.001348926 0.001943931 0.001207871 19 8 -0.000911517 0.004216292 0.000792088 ------------------------------------------------------------------- Cartesian Forces: Max 0.005510282 RMS 0.001693704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003086638 RMS 0.000780922 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.44D-03 DEPred=-1.34D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 2.4000D+00 1.1935D+00 Trust test= 1.08D+00 RLast= 3.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00528 0.00829 0.01144 0.01522 0.01630 Eigenvalues --- 0.02119 0.02155 0.02155 0.02155 0.02159 Eigenvalues --- 0.02164 0.04059 0.04479 0.06405 0.06714 Eigenvalues --- 0.07241 0.09565 0.10551 0.11038 0.11332 Eigenvalues --- 0.12625 0.15998 0.16000 0.16002 0.16005 Eigenvalues --- 0.18712 0.19248 0.22000 0.22143 0.22490 Eigenvalues --- 0.23064 0.24571 0.25286 0.26051 0.28908 Eigenvalues --- 0.32810 0.33700 0.33715 0.33727 0.33733 Eigenvalues --- 0.36950 0.37226 0.37341 0.38051 0.42146 Eigenvalues --- 0.42538 0.45678 0.46435 0.46501 0.48878 Eigenvalues --- 0.84154 RFO step: Lambda=-4.94043756D-04 EMin= 5.27972146D-03 Quartic linear search produced a step of 0.15373. Iteration 1 RMS(Cart)= 0.02460841 RMS(Int)= 0.00046195 Iteration 2 RMS(Cart)= 0.00051093 RMS(Int)= 0.00012930 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64717 0.00186 -0.00023 0.00423 0.00397 2.65114 R2 2.64016 0.00026 -0.00008 0.00046 0.00041 2.64057 R3 2.05783 -0.00019 0.00012 -0.00055 -0.00043 2.05740 R4 2.66908 -0.00057 -0.00078 -0.00066 -0.00146 2.66763 R5 2.79236 0.00165 -0.00119 0.01101 0.00981 2.80218 R6 2.64147 0.00150 -0.00006 0.00361 0.00352 2.64499 R7 2.82931 0.00293 -0.00248 0.01375 0.01130 2.84061 R8 2.64147 0.00022 -0.00012 0.00021 0.00011 2.64159 R9 2.05952 -0.00008 0.00018 -0.00012 0.00007 2.05959 R10 2.64054 0.00105 -0.00040 0.00221 0.00186 2.64240 R11 2.05763 -0.00012 -0.00002 -0.00023 -0.00025 2.05737 R12 2.05932 -0.00016 -0.00007 -0.00040 -0.00047 2.05885 R13 2.09320 0.00009 0.00064 -0.00022 0.00042 2.09363 R14 2.09035 0.00123 -0.00050 0.00362 0.00312 2.09347 R15 2.71373 -0.00061 -0.00090 -0.00549 -0.00632 2.70741 R16 2.09757 0.00092 0.00120 0.00218 0.00337 2.10094 R17 2.07790 0.00192 -0.00024 0.00537 0.00513 2.08303 R18 3.50556 -0.00247 -0.00343 -0.01071 -0.01422 3.49134 R19 2.77095 -0.00256 0.00305 -0.00305 0.00000 2.77095 R20 3.16247 0.00309 0.00316 0.01131 0.01445 3.17692 A1 2.09759 -0.00015 0.00033 0.00020 0.00046 2.09804 A2 2.09372 0.00025 0.00003 0.00103 0.00109 2.09481 A3 2.09184 -0.00010 -0.00036 -0.00123 -0.00155 2.09030 A4 2.08577 0.00002 0.00003 -0.00119 -0.00114 2.08463 A5 2.12094 -0.00053 -0.00165 -0.00564 -0.00706 2.11387 A6 2.07630 0.00052 0.00161 0.00681 0.00815 2.08444 A7 2.09263 0.00014 -0.00021 0.00117 0.00097 2.09360 A8 2.07579 -0.00052 0.00219 -0.00268 -0.00075 2.07505 A9 2.11442 0.00037 -0.00192 0.00133 -0.00037 2.11405 A10 2.09775 -0.00007 0.00039 -0.00039 -0.00006 2.09769 A11 2.09573 0.00004 0.00020 0.00020 0.00043 2.09616 A12 2.08969 0.00003 -0.00059 0.00020 -0.00036 2.08933 A13 2.09405 0.00002 -0.00020 -0.00022 -0.00041 2.09364 A14 2.09336 -0.00004 -0.00021 -0.00008 -0.00029 2.09307 A15 2.09576 0.00002 0.00041 0.00029 0.00070 2.09646 A16 2.09836 0.00005 -0.00022 0.00046 0.00025 2.09861 A17 2.09114 -0.00007 -0.00018 -0.00049 -0.00068 2.09046 A18 2.09368 0.00002 0.00040 0.00005 0.00044 2.09412 A19 1.97303 -0.00070 -0.00172 -0.00692 -0.00872 1.96432 A20 1.97628 0.00049 0.00009 0.00444 0.00465 1.98094 A21 1.91432 -0.00064 0.00272 -0.00770 -0.00512 1.90920 A22 1.90385 -0.00011 -0.00085 -0.00045 -0.00131 1.90254 A23 1.88912 0.00147 0.00063 0.01731 0.01799 1.90711 A24 1.79744 -0.00041 -0.00068 -0.00572 -0.00635 1.79110 A25 1.93892 -0.00075 0.00115 -0.00672 -0.00560 1.93332 A26 1.99204 -0.00060 -0.00204 -0.01097 -0.01288 1.97916 A27 1.93611 0.00038 0.00184 0.00928 0.01062 1.94673 A28 1.82069 0.00036 -0.00067 0.00241 0.00166 1.82235 A29 1.88348 0.00083 0.00091 0.01132 0.01228 1.89576 A30 1.88623 -0.00014 -0.00121 -0.00461 -0.00556 1.88067 A31 1.79169 0.00118 0.00416 0.00869 0.01321 1.80490 A32 1.77033 -0.00015 0.00517 0.00111 0.00563 1.77596 A33 1.92216 -0.00024 -0.01541 0.00050 -0.01484 1.90732 A34 2.10398 0.00003 -0.00494 -0.00218 -0.00755 2.09643 D1 0.01992 -0.00010 -0.00208 -0.00264 -0.00470 0.01522 D2 -3.10074 -0.00031 -0.00078 -0.00109 -0.00190 -3.10264 D3 -3.13084 -0.00004 -0.00176 -0.00305 -0.00479 -3.13563 D4 0.03169 -0.00025 -0.00046 -0.00150 -0.00199 0.02970 D5 -0.00512 -0.00002 -0.00130 0.00118 -0.00014 -0.00526 D6 3.14007 -0.00008 -0.00069 -0.00457 -0.00526 3.13480 D7 -3.13755 -0.00009 -0.00162 0.00157 -0.00006 -3.13761 D8 0.00763 -0.00014 -0.00101 -0.00417 -0.00519 0.00245 D9 -0.01829 0.00021 0.00471 0.00384 0.00852 -0.00977 D10 3.09538 0.00000 0.00662 -0.00328 0.00332 3.09870 D11 3.10291 0.00040 0.00341 0.00218 0.00558 3.10849 D12 -0.06661 0.00019 0.00533 -0.00494 0.00038 -0.06622 D13 1.85303 -0.00039 -0.01519 -0.03546 -0.05058 1.80245 D14 -0.19944 0.00008 -0.01378 -0.02646 -0.04034 -0.23978 D15 -2.33515 0.00041 -0.01211 -0.01946 -0.03166 -2.36681 D16 -1.26774 -0.00060 -0.01388 -0.03382 -0.04767 -1.31541 D17 2.96297 -0.00012 -0.01247 -0.02483 -0.03743 2.92554 D18 0.82726 0.00021 -0.01080 -0.01783 -0.02875 0.79851 D19 0.00185 -0.00019 -0.00394 -0.00357 -0.00752 -0.00566 D20 3.13926 -0.00009 -0.00577 -0.00124 -0.00702 3.13224 D21 -3.11119 0.00004 -0.00599 0.00377 -0.00219 -3.11338 D22 0.02622 0.00014 -0.00782 0.00610 -0.00170 0.02452 D23 1.22628 0.00088 -0.00003 0.01562 0.01554 1.24182 D24 -2.88050 0.00056 -0.00255 0.01297 0.01043 -2.87007 D25 -0.88366 -0.00007 -0.00163 0.00363 0.00206 -0.88160 D26 -1.94360 0.00066 0.00195 0.00841 0.01030 -1.93329 D27 0.23281 0.00034 -0.00056 0.00576 0.00519 0.23800 D28 2.22965 -0.00029 0.00035 -0.00359 -0.00318 2.22647 D29 0.01307 0.00006 0.00054 0.00211 0.00266 0.01573 D30 -3.13346 0.00007 0.00141 0.00121 0.00262 -3.13084 D31 -3.12435 -0.00003 0.00237 -0.00021 0.00217 -3.12218 D32 0.01231 -0.00003 0.00324 -0.00111 0.00213 0.01444 D33 -0.01149 0.00005 0.00210 -0.00090 0.00120 -0.01030 D34 3.12651 0.00010 0.00148 0.00485 0.00633 3.13283 D35 3.13504 0.00004 0.00123 0.00001 0.00124 3.13628 D36 -0.01014 0.00009 0.00061 0.00576 0.00637 -0.00377 D37 0.98506 0.00053 -0.00187 0.03625 0.03410 1.01916 D38 -1.17486 0.00085 -0.00186 0.03844 0.03648 -1.13838 D39 3.09387 0.00057 -0.00084 0.03454 0.03359 3.12746 D40 -2.62839 0.00015 0.02191 0.04060 0.06248 -2.56592 D41 -0.64029 0.00021 0.00843 0.04430 0.05272 -0.58757 D42 -0.50068 0.00000 0.02500 0.04542 0.07041 -0.43027 D43 1.48743 0.00007 0.01152 0.04911 0.06065 1.54808 D44 1.45871 0.00075 0.02409 0.05147 0.07557 1.53429 D45 -2.83637 0.00082 0.01061 0.05517 0.06582 -2.77055 D46 -0.23757 -0.00070 -0.00229 -0.05405 -0.05629 -0.29386 D47 1.65075 0.00047 -0.00004 -0.04369 -0.04405 1.60670 Item Value Threshold Converged? Maximum Force 0.003087 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.099935 0.001800 NO RMS Displacement 0.024518 0.001200 NO Predicted change in Energy=-2.911129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109285 -0.024166 -0.079841 2 6 0 2.488329 -0.112375 0.162332 3 6 0 3.244620 1.070878 0.306145 4 6 0 2.619014 2.318014 0.195030 5 6 0 1.247724 2.395859 -0.064849 6 6 0 0.494292 1.225192 -0.195693 7 1 0 0.515894 -0.930689 -0.186776 8 1 0 3.198980 3.233037 0.314312 9 1 0 0.767392 3.368202 -0.160402 10 1 0 -0.576022 1.285412 -0.390115 11 6 0 4.710491 0.962162 0.620736 12 1 0 5.302539 0.587633 -0.237548 13 1 0 5.156575 1.910245 0.980469 14 6 0 3.170153 -1.426873 0.240120 15 1 0 3.736167 -1.633342 -0.694242 16 1 0 2.473836 -2.276378 0.332486 17 16 0 4.340935 -1.500314 1.667451 18 8 0 5.418625 -2.366507 1.179183 19 8 0 4.893162 0.085922 1.739426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402922 0.000000 3 C 2.430589 1.411647 0.000000 4 C 2.800115 2.434120 1.399671 0.000000 5 C 2.424028 2.807481 2.425037 1.397867 0.000000 6 C 1.397331 2.427643 2.799992 2.421026 1.398298 7 H 1.088729 2.163796 3.419823 3.888825 3.408278 8 H 3.889930 3.423434 2.162656 1.089888 2.156857 9 H 3.410505 3.896177 3.410575 2.158177 1.088715 10 H 2.156740 3.413100 3.889487 3.408360 2.159847 11 C 3.798991 2.510531 1.503185 2.528603 3.810022 12 H 4.240583 2.927403 2.182695 3.222212 4.443088 13 H 4.609420 3.446719 2.194270 2.687453 4.075245 14 C 2.513391 1.482848 2.499733 3.785494 4.289757 15 H 3.141248 2.145730 2.924927 4.201434 4.777336 16 H 2.665421 2.170731 3.434956 4.598740 4.846754 17 S 3.959242 2.761142 3.109033 4.439895 5.267730 18 O 5.063804 3.834284 4.159821 5.545369 6.451679 19 O 4.199949 2.882667 2.396273 3.541065 4.677653 6 7 8 9 10 6 C 0.000000 7 H 2.156007 0.000000 8 H 3.406887 4.978619 0.000000 9 H 2.160630 4.306322 2.481178 0.000000 10 H 1.089495 2.478856 4.305822 2.489085 0.000000 11 C 4.302565 4.672216 2.745074 4.684787 5.391988 12 H 4.850512 5.021937 3.424569 5.320251 5.921795 13 H 4.856905 5.565005 2.454734 4.763627 5.927190 14 C 3.792573 2.733776 4.660589 5.378329 4.667710 15 H 4.350806 3.334876 4.998739 5.840723 5.215994 16 H 4.056915 2.431882 5.556961 5.917447 4.744485 17 S 5.069156 4.288773 5.053677 6.309810 6.014176 18 O 6.248171 5.288118 6.085205 7.504355 7.192705 19 O 4.938894 4.889195 3.847796 5.603988 5.990467 11 12 13 14 15 11 C 0.000000 12 H 1.107900 0.000000 13 H 1.107817 1.803933 0.000000 14 C 2.867926 2.972116 3.953523 0.000000 15 H 3.068406 2.755870 4.168839 1.111771 0.000000 16 H 3.946373 4.065594 5.014457 1.102292 1.749613 17 S 2.701106 2.985502 3.573391 1.847538 2.441523 18 O 3.448675 3.278345 4.289378 2.611585 2.622579 19 O 1.432702 2.080319 1.993378 2.739566 3.196442 16 17 18 19 16 H 0.000000 17 S 2.422905 0.000000 18 O 3.065420 1.466326 0.000000 19 O 3.662387 1.681154 2.569901 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 1.707883 -1.499492 -0.016044 2 6 0 0.604667 -0.663903 0.213947 3 6 0 0.788528 0.735385 0.244475 4 6 0 2.065720 1.276682 0.057779 5 6 0 3.161980 0.435179 -0.152270 6 6 0 2.980387 -0.950620 -0.194951 7 1 0 1.575956 -2.579753 -0.047070 8 1 0 2.208988 2.357017 0.072183 9 1 0 4.155119 0.860416 -0.286989 10 1 0 3.833220 -1.606476 -0.366792 11 6 0 -0.410535 1.621436 0.436114 12 1 0 -0.818425 1.567663 1.464792 13 1 0 -0.221838 2.682058 0.177788 14 6 0 -0.745838 -1.226759 0.455133 15 1 0 -1.004909 -1.180986 1.535328 16 1 0 -0.826753 -2.295735 0.198638 17 16 0 -2.039891 -0.318489 -0.500831 18 8 0 -3.216040 -0.383171 0.372440 19 8 0 -1.431441 1.248692 -0.497399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4131036 0.6904362 0.5679056 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 340.9084479761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 -0.000145 -0.000903 Ang= -0.11 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) = -0.786992976184E-01 A.U. after 17 cycles NFock= 16 Conv=0.21D-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 -0.000469400 -0.000064840 -0.000090765 2 6 0.001828251 0.000557229 -0.000230522 3 6 -0.000371863 -0.000434355 -0.000163772 4 6 -0.000085900 -0.000090755 0.000021938 5 6 0.000562021 0.000121105 0.000152657 6 6 0.000082433 -0.000626051 -0.000043927 7 1 0.000094373 0.000156998 0.000044460 8 1 0.000054313 -0.000279548 -0.000143444 9 1 -0.000018104 -0.000131055 0.000073701 10 1 0.000101875 0.000042906 0.000017158 11 6 0.000041302 -0.001137286 -0.000314270 12 1 -0.000442217 0.000387907 0.000005259 13 1 -0.000013677 0.000502104 0.000030028 14 6 0.001842020 0.001290014 0.001463314 15 1 -0.000355287 0.000361901 -0.000194774 16 1 -0.001126120 -0.000386440 0.000414248 17 16 0.001549239 -0.002563881 -0.001871551 18 8 -0.001905214 0.001349421 0.000560689 19 8 -0.001368043 0.000944625 0.000269572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563881 RMS 0.000809914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384091 RMS 0.000449422 Search for a local minimum. Step number 8 out of a maximum of 111 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 6 7 8 DE= -3.68D-04 DEPred=-2.91D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 2.4000D+00 6.5088D-01 Trust test= 1.26D+00 RLast= 2.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00340 0.00844 0.01193 0.01510 0.01664 Eigenvalues --- 0.02137 0.02155 0.02155 0.02155 0.02162 Eigenvalues --- 0.02164 0.04039 0.04461 0.06424 0.06657 Eigenvalues --- 0.07134 0.09137 0.10838 0.11102 0.11509 Eigenvalues --- 0.13121 0.15995 0.16000 0.16003 0.16034 Eigenvalues --- 0.18877 0.19328 0.22000 0.22401 0.22839 Eigenvalues --- 0.23284 0.24576 0.24839 0.25798 0.28648 Eigenvalues --- 0.33344 0.33681 0.33716 0.33728 0.33751 Eigenvalues --- 0.36832 0.37238 0.37418 0.37867 0.42220 Eigenvalues --- 0.42688 0.45483 0.46402 0.46514 0.51967 Eigenvalues --- 0.83907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.73964773D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50920 -0.50920 Iteration 1 RMS(Cart)= 0.02795318 RMS(Int)= 0.00066074 Iteration 2 RMS(Cart)= 0.00071441 RMS(Int)= 0.00021948 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65114 0.00007 0.00202 -0.00003 0.00196 2.65310 R2 2.64057 -0.00056 0.00021 -0.00176 -0.00152 2.63905 R3 2.05740 -0.00019 -0.00022 -0.00070 -0.00092 2.05648 R4 2.66763 -0.00148 -0.00074 -0.00361 -0.00435 2.66327 R5 2.80218 -0.00111 0.00500 -0.00353 0.00150 2.80368 R6 2.64499 -0.00062 0.00179 -0.00229 -0.00053 2.64446 R7 2.84061 -0.00105 0.00575 -0.00856 -0.00276 2.83784 R8 2.64159 -0.00047 0.00006 -0.00171 -0.00162 2.63997 R9 2.05959 -0.00022 0.00003 -0.00088 -0.00084 2.05875 R10 2.64240 0.00014 0.00095 -0.00010 0.00091 2.64331 R11 2.05737 -0.00012 -0.00013 -0.00049 -0.00062 2.05676 R12 2.05885 -0.00010 -0.00024 -0.00042 -0.00066 2.05819 R13 2.09363 -0.00037 0.00022 -0.00140 -0.00118 2.09245 R14 2.09347 0.00043 0.00159 0.00157 0.00316 2.09663 R15 2.70741 -0.00008 -0.00322 0.00140 -0.00171 2.70570 R16 2.10094 -0.00008 0.00172 -0.00027 0.00145 2.10239 R17 2.08303 0.00104 0.00261 0.00328 0.00589 2.08892 R18 3.49134 -0.00154 -0.00724 -0.00599 -0.01336 3.47798 R19 2.77095 -0.00238 0.00000 -0.00288 -0.00287 2.76808 R20 3.17692 0.00058 0.00736 0.00137 0.00865 3.18557 A1 2.09804 -0.00021 0.00023 -0.00032 -0.00016 2.09788 A2 2.09481 0.00011 0.00056 0.00013 0.00072 2.09553 A3 2.09030 0.00010 -0.00079 0.00020 -0.00056 2.08974 A4 2.08463 0.00015 -0.00058 -0.00045 -0.00099 2.08363 A5 2.11387 -0.00057 -0.00360 -0.00481 -0.00812 2.10575 A6 2.08444 0.00042 0.00415 0.00518 0.00899 2.09343 A7 2.09360 0.00031 0.00050 0.00156 0.00210 2.09570 A8 2.07505 -0.00023 -0.00038 -0.00031 -0.00106 2.07399 A9 2.11405 -0.00008 -0.00019 -0.00137 -0.00126 2.11279 A10 2.09769 -0.00011 -0.00003 -0.00059 -0.00069 2.09699 A11 2.09616 -0.00012 0.00022 -0.00118 -0.00092 2.09524 A12 2.08933 0.00024 -0.00018 0.00176 0.00161 2.09095 A13 2.09364 -0.00004 -0.00021 -0.00009 -0.00027 2.09337 A14 2.09307 0.00009 -0.00015 0.00062 0.00046 2.09353 A15 2.09646 -0.00004 0.00035 -0.00053 -0.00019 2.09627 A16 2.09861 -0.00010 0.00013 -0.00007 0.00007 2.09868 A17 2.09046 0.00010 -0.00035 0.00051 0.00015 2.09061 A18 2.09412 0.00000 0.00022 -0.00044 -0.00023 2.09389 A19 1.96432 -0.00021 -0.00444 -0.00182 -0.00627 1.95805 A20 1.98094 -0.00031 0.00237 -0.00338 -0.00081 1.98013 A21 1.90920 -0.00007 -0.00261 -0.00325 -0.00629 1.90291 A22 1.90254 0.00008 -0.00067 0.00026 -0.00046 1.90207 A23 1.90711 0.00029 0.00916 0.00309 0.01237 1.91948 A24 1.79110 0.00028 -0.00323 0.00600 0.00293 1.79402 A25 1.93332 -0.00068 -0.00285 -0.00702 -0.00985 1.92347 A26 1.97916 -0.00042 -0.00656 -0.00610 -0.01252 1.96664 A27 1.94673 0.00061 0.00541 0.00997 0.01471 1.96145 A28 1.82235 0.00033 0.00085 0.00175 0.00243 1.82477 A29 1.89576 0.00036 0.00625 0.00293 0.00922 1.90498 A30 1.88067 -0.00019 -0.00283 -0.00169 -0.00407 1.87659 A31 1.80490 -0.00006 0.00673 -0.00120 0.00578 1.81068 A32 1.77596 -0.00074 0.00287 -0.00352 -0.00199 1.77397 A33 1.90732 0.00054 -0.00756 0.00191 -0.00545 1.90187 A34 2.09643 0.00008 -0.00385 -0.00191 -0.00670 2.08973 D1 0.01522 -0.00005 -0.00240 -0.00031 -0.00264 0.01258 D2 -3.10264 -0.00011 -0.00097 0.00380 0.00280 -3.09983 D3 -3.13563 0.00001 -0.00244 0.00037 -0.00203 -3.13766 D4 0.02970 -0.00005 -0.00101 0.00449 0.00342 0.03312 D5 -0.00526 0.00000 -0.00007 0.00018 0.00008 -0.00517 D6 3.13480 0.00003 -0.00268 0.00185 -0.00085 3.13395 D7 -3.13761 -0.00006 -0.00003 -0.00050 -0.00054 -3.13815 D8 0.00245 -0.00003 -0.00264 0.00116 -0.00148 0.00097 D9 -0.00977 0.00005 0.00434 -0.00116 0.00312 -0.00665 D10 3.09870 0.00003 0.00169 -0.00542 -0.00386 3.09484 D11 3.10849 0.00010 0.00284 -0.00535 -0.00252 3.10597 D12 -0.06622 0.00008 0.00020 -0.00960 -0.00950 -0.07573 D13 1.80245 -0.00015 -0.02576 -0.02313 -0.04880 1.75366 D14 -0.23978 0.00016 -0.02054 -0.01663 -0.03740 -0.27718 D15 -2.36681 0.00026 -0.01612 -0.01746 -0.03385 -2.40066 D16 -1.31541 -0.00022 -0.02427 -0.01894 -0.04318 -1.35859 D17 2.92554 0.00010 -0.01906 -0.01244 -0.03178 2.89376 D18 0.79851 0.00019 -0.01464 -0.01327 -0.02823 0.77028 D19 -0.00566 -0.00001 -0.00383 0.00277 -0.00105 -0.00671 D20 3.13224 0.00004 -0.00358 0.00169 -0.00191 3.13033 D21 -3.11338 0.00002 -0.00112 0.00711 0.00608 -3.10730 D22 0.02452 0.00007 -0.00087 0.00602 0.00523 0.02974 D23 1.24182 0.00030 0.00791 0.01010 0.01797 1.25979 D24 -2.87007 0.00000 0.00531 0.00627 0.01166 -2.85841 D25 -0.88160 0.00012 0.00105 0.00968 0.01085 -0.87075 D26 -1.93329 0.00028 0.00525 0.00585 0.01099 -1.92231 D27 0.23800 -0.00002 0.00264 0.00202 0.00468 0.24267 D28 2.22647 0.00010 -0.00162 0.00543 0.00386 2.23033 D29 0.01573 -0.00004 0.00135 -0.00290 -0.00153 0.01421 D30 -3.13084 -0.00003 0.00133 -0.00330 -0.00196 -3.13280 D31 -3.12218 -0.00009 0.00110 -0.00181 -0.00067 -3.12285 D32 0.01444 -0.00007 0.00108 -0.00221 -0.00110 0.01333 D33 -0.01030 0.00005 0.00061 0.00142 0.00201 -0.00828 D34 3.13283 0.00001 0.00322 -0.00024 0.00295 3.13579 D35 3.13628 0.00003 0.00063 0.00181 0.00245 3.13873 D36 -0.00377 0.00000 0.00324 0.00014 0.00339 -0.00038 D37 1.01916 0.00023 0.01737 0.02785 0.04489 1.06406 D38 -1.13838 0.00034 0.01857 0.03022 0.04876 -1.08962 D39 3.12746 -0.00001 0.01711 0.02566 0.04259 -3.11313 D40 -2.56592 0.00006 0.03181 0.03991 0.07175 -2.49417 D41 -0.58757 0.00036 0.02684 0.04034 0.06706 -0.52051 D42 -0.43027 -0.00015 0.03585 0.03956 0.07544 -0.35483 D43 1.54808 0.00016 0.03088 0.03999 0.07075 1.61883 D44 1.53429 0.00031 0.03848 0.04217 0.08071 1.61499 D45 -2.77055 0.00062 0.03351 0.04260 0.07602 -2.69453 D46 -0.29386 -0.00034 -0.02866 -0.04600 -0.07457 -0.36843 D47 1.60670 -0.00055 -0.02243 -0.04824 -0.07087 1.53583 Item Value Threshold Converged? Maximum Force 0.002384 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.145860 0.001800 NO RMS Displacement 0.027824 0.001200 NO Predicted change in Energy=-1.425672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112696 -0.024203 -0.079263 2 6 0 2.491102 -0.112357 0.172388 3 6 0 3.245661 1.069841 0.311307 4 6 0 2.623188 2.317340 0.190615 5 6 0 1.254042 2.395466 -0.075795 6 6 0 0.500081 1.224428 -0.205392 7 1 0 0.518743 -0.929935 -0.184822 8 1 0 3.204863 3.230926 0.308506 9 1 0 0.774784 3.367385 -0.177162 10 1 0 -0.568401 1.284842 -0.407711 11 6 0 4.706857 0.961820 0.640560 12 1 0 5.302842 0.594970 -0.217508 13 1 0 5.148347 1.911493 1.006855 14 6 0 3.161798 -1.433120 0.255769 15 1 0 3.687534 -1.658059 -0.698558 16 1 0 2.447103 -2.266859 0.382343 17 16 0 4.366906 -1.520769 1.644061 18 8 0 5.464345 -2.325410 1.101998 19 8 0 4.869498 0.084113 1.760032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403959 0.000000 3 C 2.428789 1.409344 0.000000 4 C 2.799507 2.433353 1.399390 0.000000 5 C 2.423796 2.807328 2.423567 1.397011 0.000000 6 C 1.396526 2.427731 2.798050 2.420508 1.398779 7 H 1.088244 2.164771 3.417797 3.887729 3.407470 8 H 3.888880 3.421334 2.161472 1.089442 2.156707 9 H 3.409785 3.895708 3.409185 2.157418 1.088388 10 H 2.155821 3.413097 3.887194 3.407387 2.159850 11 C 3.795837 2.506514 1.501723 2.526176 3.806631 12 H 4.237901 2.925443 2.176498 3.211491 4.433357 13 H 4.605762 3.442856 2.193713 2.684658 4.070869 14 C 2.509205 1.483644 2.504981 3.789498 4.290401 15 H 3.111720 2.139904 2.942196 4.210375 4.768730 16 H 2.650137 2.165154 3.431663 4.591584 4.834311 17 S 3.974851 2.769131 3.121648 4.459164 5.290060 18 O 5.062388 3.821250 4.132249 5.518869 6.434324 19 O 4.184291 2.866353 2.388998 3.535009 4.667349 6 7 8 9 10 6 C 0.000000 7 H 2.154543 0.000000 8 H 3.406753 4.977086 0.000000 9 H 2.160676 4.304948 2.481891 0.000000 10 H 1.089145 2.477256 4.305547 2.488832 0.000000 11 C 4.299019 4.669079 2.741366 4.681518 5.388094 12 H 4.843849 5.021355 3.409762 5.309541 5.914693 13 H 4.852626 5.561209 2.450658 4.759157 5.922406 14 C 3.789455 2.726363 4.664543 5.378672 4.662821 15 H 4.325714 3.291706 5.014910 5.831900 5.182493 16 H 4.040471 2.414045 5.550251 5.903761 4.725677 17 S 5.090081 4.301425 5.070765 6.333581 6.036429 18 O 6.241357 5.297380 6.050434 7.485729 7.190769 19 O 4.924938 4.872353 3.844525 5.594576 5.975918 11 12 13 14 15 11 C 0.000000 12 H 1.107275 0.000000 13 H 1.109487 1.804485 0.000000 14 C 2.875936 2.986839 3.961936 0.000000 15 H 3.113844 2.813675 4.217120 1.112536 0.000000 16 H 3.949371 4.087191 5.014514 1.105410 1.754325 17 S 2.699228 2.969473 3.577304 1.840468 2.443002 18 O 3.404790 3.208706 4.249735 2.610365 2.616183 19 O 1.431797 2.087925 1.996084 2.735149 3.236799 16 17 18 19 16 H 0.000000 17 S 2.415414 0.000000 18 O 3.102432 1.464804 0.000000 19 O 3.645969 1.685732 2.567616 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 1.712290 -1.495586 -0.024062 2 6 0 0.603663 -0.662699 0.195813 3 6 0 0.786014 0.734116 0.239479 4 6 0 2.063651 1.280100 0.072629 5 6 0 3.163526 0.442853 -0.129680 6 6 0 2.985219 -0.943504 -0.182624 7 1 0 1.583595 -2.575473 -0.063534 8 1 0 2.202547 2.360400 0.095970 9 1 0 4.156989 0.870557 -0.250884 10 1 0 3.841591 -1.596387 -0.345740 11 6 0 -0.416597 1.616301 0.414544 12 1 0 -0.827656 1.563992 1.441361 13 1 0 -0.226676 2.678285 0.155537 14 6 0 -0.744475 -1.240881 0.418143 15 1 0 -0.986759 -1.244483 1.503971 16 1 0 -0.808221 -2.302236 0.115829 17 16 0 -2.057899 -0.326126 -0.490407 18 8 0 -3.197434 -0.348210 0.429714 19 8 0 -1.418663 1.233105 -0.533647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4214834 0.6901047 0.5680810 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 341.0610690091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000514 -0.000351 -0.000266 Ang= 0.08 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) = -0.788692014290E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 -0.000257607 0.000093189 -0.000000023 2 6 0.000291388 -0.000283349 -0.000506822 3 6 -0.000339620 -0.000138439 0.000373720 4 6 -0.000387771 0.000361567 -0.000033053 5 6 0.000189815 0.000165057 0.000024698 6 6 0.000009754 -0.000310364 -0.000121683 7 1 0.000021588 -0.000061959 0.000041387 8 1 0.000096699 -0.000013603 -0.000147296 9 1 -0.000112049 0.000014416 0.000001303 10 1 -0.000090662 0.000092654 0.000055706 11 6 0.000540983 0.000172727 -0.000089024 12 1 0.000361373 -0.000191877 0.000454311 13 1 -0.000163116 -0.000312430 -0.000057002 14 6 -0.000407433 0.000285908 -0.000093826 15 1 0.000080624 0.000064492 0.000289260 16 1 -0.000121978 -0.000055912 0.000094840 17 16 0.001900047 0.000848730 -0.000219082 18 8 -0.000877673 0.000076482 -0.000081365 19 8 -0.000734361 -0.000807288 0.000013951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900047 RMS 0.000394270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995244 RMS 0.000236606 Search for a local minimum. Step number 9 out of a maximum of 111 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 7 8 9 DE= -1.70D-04 DEPred=-1.43D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 2.4000D+00 7.3768D-01 Trust test= 1.19D+00 RLast= 2.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00229 0.00859 0.01184 0.01504 0.01677 Eigenvalues --- 0.02128 0.02154 0.02155 0.02156 0.02161 Eigenvalues --- 0.02167 0.03979 0.04311 0.06453 0.06611 Eigenvalues --- 0.07320 0.09802 0.10974 0.11322 0.12263 Eigenvalues --- 0.13583 0.15998 0.16000 0.16006 0.16052 Eigenvalues --- 0.19008 0.19380 0.22000 0.22287 0.22791 Eigenvalues --- 0.23288 0.24552 0.24761 0.26395 0.30115 Eigenvalues --- 0.33367 0.33713 0.33722 0.33731 0.33768 Eigenvalues --- 0.36831 0.37238 0.37392 0.38397 0.42255 Eigenvalues --- 0.42658 0.45382 0.46378 0.46536 0.52095 Eigenvalues --- 0.83422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.52818801D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14009 -0.01331 -0.12678 Iteration 1 RMS(Cart)= 0.01763117 RMS(Int)= 0.00024751 Iteration 2 RMS(Cart)= 0.00025016 RMS(Int)= 0.00012927 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65310 0.00019 0.00078 0.00063 0.00139 2.65449 R2 2.63905 -0.00004 -0.00016 -0.00039 -0.00053 2.63852 R3 2.05648 0.00004 -0.00018 -0.00008 -0.00026 2.05622 R4 2.66327 -0.00004 -0.00079 0.00043 -0.00036 2.66291 R5 2.80368 -0.00037 0.00145 -0.00074 0.00073 2.80441 R6 2.64446 0.00047 0.00037 0.00118 0.00153 2.64599 R7 2.83784 0.00072 0.00105 0.00278 0.00386 2.84170 R8 2.63997 0.00004 -0.00021 -0.00020 -0.00039 2.63958 R9 2.05875 0.00002 -0.00011 -0.00006 -0.00017 2.05858 R10 2.64331 0.00022 0.00036 0.00034 0.00074 2.64405 R11 2.05676 0.00006 -0.00012 0.00006 -0.00006 2.05669 R12 2.05819 0.00008 -0.00015 0.00011 -0.00004 2.05814 R13 2.09245 -0.00009 -0.00011 -0.00037 -0.00048 2.09197 R14 2.09663 -0.00035 0.00084 -0.00035 0.00049 2.09712 R15 2.70570 -0.00015 -0.00104 -0.00268 -0.00366 2.70204 R16 2.10239 -0.00022 0.00063 -0.00027 0.00036 2.10275 R17 2.08892 0.00013 0.00148 0.00090 0.00238 2.09130 R18 3.47798 0.00012 -0.00367 0.00072 -0.00303 3.47495 R19 2.76808 -0.00067 -0.00040 -0.00158 -0.00198 2.76610 R20 3.18557 -0.00100 0.00304 -0.00426 -0.00126 3.18431 A1 2.09788 -0.00002 0.00003 0.00027 0.00026 2.09814 A2 2.09553 -0.00005 0.00024 -0.00050 -0.00024 2.09529 A3 2.08974 0.00007 -0.00027 0.00023 -0.00002 2.08972 A4 2.08363 0.00012 -0.00028 -0.00007 -0.00032 2.08331 A5 2.10575 0.00005 -0.00203 -0.00171 -0.00355 2.10220 A6 2.09343 -0.00017 0.00229 0.00176 0.00383 2.09726 A7 2.09570 -0.00012 0.00042 -0.00052 -0.00008 2.09562 A8 2.07399 -0.00015 -0.00024 0.00080 0.00033 2.07432 A9 2.11279 0.00027 -0.00022 -0.00036 -0.00040 2.11240 A10 2.09699 -0.00001 -0.00011 0.00031 0.00016 2.09715 A11 2.09524 -0.00006 -0.00007 -0.00063 -0.00068 2.09456 A12 2.09095 0.00007 0.00018 0.00032 0.00052 2.09147 A13 2.09337 0.00002 -0.00009 -0.00004 -0.00012 2.09325 A14 2.09353 0.00009 0.00003 0.00066 0.00068 2.09422 A15 2.09627 -0.00010 0.00006 -0.00063 -0.00057 2.09570 A16 2.09868 0.00002 0.00004 0.00002 0.00008 2.09876 A17 2.09061 0.00008 -0.00006 0.00061 0.00053 2.09115 A18 2.09389 -0.00010 0.00002 -0.00063 -0.00061 2.09328 A19 1.95805 0.00049 -0.00198 0.00494 0.00295 1.96099 A20 1.98013 -0.00011 0.00048 -0.00090 -0.00030 1.97983 A21 1.90291 0.00024 -0.00153 -0.00036 -0.00213 1.90079 A22 1.90207 -0.00007 -0.00023 -0.00044 -0.00069 1.90138 A23 1.91948 -0.00061 0.00401 -0.00384 0.00024 1.91972 A24 1.79402 -0.00002 -0.00039 -0.00006 -0.00037 1.79366 A25 1.92347 -0.00001 -0.00209 -0.00259 -0.00463 1.91884 A26 1.96664 -0.00011 -0.00339 -0.00036 -0.00365 1.96299 A27 1.96145 0.00033 0.00341 0.00563 0.00862 1.97006 A28 1.82477 0.00011 0.00055 0.00046 0.00093 1.82570 A29 1.90498 -0.00039 0.00285 -0.00323 -0.00034 1.90464 A30 1.87659 0.00004 -0.00128 -0.00037 -0.00139 1.87520 A31 1.81068 -0.00054 0.00248 -0.00377 -0.00115 1.80953 A32 1.77397 0.00014 0.00043 -0.00009 -0.00044 1.77352 A33 1.90187 0.00049 -0.00265 0.00600 0.00348 1.90535 A34 2.08973 -0.00011 -0.00190 -0.00037 -0.00282 2.08691 D1 0.01258 0.00009 -0.00097 0.00251 0.00157 0.01415 D2 -3.09983 0.00001 0.00015 0.00293 0.00306 -3.09677 D3 -3.13766 0.00008 -0.00089 0.00228 0.00141 -3.13624 D4 0.03312 0.00000 0.00023 0.00270 0.00290 0.03602 D5 -0.00517 -0.00001 -0.00001 0.00022 0.00020 -0.00498 D6 3.13395 0.00001 -0.00079 0.00109 0.00030 3.13425 D7 -3.13815 0.00000 -0.00008 0.00044 0.00036 -3.13780 D8 0.00097 0.00002 -0.00086 0.00132 0.00046 0.00143 D9 -0.00665 -0.00012 0.00152 -0.00429 -0.00280 -0.00946 D10 3.09484 -0.00012 -0.00012 -0.00638 -0.00657 3.08827 D11 3.10597 -0.00004 0.00035 -0.00477 -0.00441 3.10155 D12 -0.07573 -0.00004 -0.00128 -0.00686 -0.00818 -0.08390 D13 1.75366 0.00004 -0.01325 -0.01016 -0.02336 1.73029 D14 -0.27718 -0.00003 -0.01035 -0.00884 -0.01930 -0.29648 D15 -2.40066 -0.00024 -0.00875 -0.01228 -0.02117 -2.42183 D16 -1.35859 -0.00004 -0.01209 -0.00971 -0.02179 -1.38039 D17 2.89376 -0.00011 -0.00920 -0.00838 -0.01773 2.87603 D18 0.77028 -0.00032 -0.00760 -0.01183 -0.01960 0.75068 D19 -0.00671 0.00008 -0.00110 0.00337 0.00228 -0.00444 D20 3.13033 0.00010 -0.00116 0.00449 0.00333 3.13366 D21 -3.10730 0.00008 0.00057 0.00548 0.00610 -3.10119 D22 0.02974 0.00011 0.00052 0.00660 0.00715 0.03690 D23 1.25979 -0.00012 0.00449 0.00801 0.01247 1.27227 D24 -2.85841 0.00009 0.00296 0.01066 0.01366 -2.84475 D25 -0.87075 0.00016 0.00178 0.00985 0.01171 -0.85905 D26 -1.92231 -0.00013 0.00285 0.00590 0.00868 -1.91363 D27 0.24267 0.00009 0.00131 0.00855 0.00987 0.25254 D28 2.23033 0.00015 0.00014 0.00773 0.00791 2.23825 D29 0.01421 0.00000 0.00012 -0.00063 -0.00049 0.01371 D30 -3.13280 -0.00003 0.00006 -0.00140 -0.00135 -3.13415 D31 -3.12285 -0.00002 0.00018 -0.00174 -0.00154 -3.12438 D32 0.01333 -0.00005 0.00012 -0.00252 -0.00239 0.01094 D33 -0.00828 -0.00004 0.00043 -0.00117 -0.00075 -0.00903 D34 3.13579 -0.00006 0.00122 -0.00205 -0.00085 3.13494 D35 3.13873 -0.00001 0.00050 -0.00040 0.00011 3.13884 D36 -0.00038 -0.00003 0.00128 -0.00128 0.00000 -0.00038 D37 1.06406 0.00006 0.01061 0.01220 0.02262 1.08668 D38 -1.08962 -0.00031 0.01146 0.00877 0.02020 -1.06942 D39 -3.11313 0.00004 0.01023 0.01096 0.02108 -3.09205 D40 -2.49417 -0.00013 0.01797 0.02006 0.03807 -2.45610 D41 -0.52051 0.00027 0.01608 0.02527 0.04129 -0.47921 D42 -0.35483 -0.00019 0.01949 0.01825 0.03775 -0.31708 D43 1.61883 0.00020 0.01760 0.02347 0.04098 1.65981 D44 1.61499 -0.00024 0.02089 0.01702 0.03795 1.65295 D45 -2.69453 0.00016 0.01899 0.02224 0.04118 -2.65335 D46 -0.36843 -0.00030 -0.01758 -0.02680 -0.04433 -0.41276 D47 1.53583 -0.00068 -0.01551 -0.02901 -0.04462 1.49121 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.100803 0.001800 NO RMS Displacement 0.017605 0.001200 NO Predicted change in Energy=-4.246693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112276 -0.023956 -0.076713 2 6 0 2.490841 -0.112699 0.177943 3 6 0 3.245874 1.069282 0.314169 4 6 0 2.624696 2.317441 0.184581 5 6 0 1.256439 2.395687 -0.085252 6 6 0 0.501316 1.224417 -0.210124 7 1 0 0.517642 -0.929458 -0.178945 8 1 0 3.207882 3.230594 0.297425 9 1 0 0.777753 3.367238 -0.192322 10 1 0 -0.566741 1.285514 -0.414351 11 6 0 4.706475 0.961983 0.655395 12 1 0 5.312729 0.600809 -0.197544 13 1 0 5.142749 1.910603 1.031322 14 6 0 3.155945 -1.436531 0.264291 15 1 0 3.660706 -1.671207 -0.699196 16 1 0 2.435024 -2.263379 0.410273 17 16 0 4.386257 -1.530837 1.627690 18 8 0 5.486004 -2.304046 1.048655 19 8 0 4.858120 0.080459 1.770926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404695 0.000000 3 C 2.429032 1.409153 0.000000 4 C 2.799612 2.433833 1.400199 0.000000 5 C 2.423948 2.808028 2.424199 1.396803 0.000000 6 C 1.396246 2.428309 2.798490 2.420586 1.399170 7 H 1.088106 2.165174 3.417802 3.887696 3.407519 8 H 3.888912 3.421408 2.161711 1.089352 2.156767 9 H 3.409614 3.896374 3.410097 2.157621 1.088355 10 H 2.155877 3.413887 3.887612 3.407178 2.159809 11 C 3.798200 2.508373 1.503763 2.528386 3.808781 12 H 4.248380 2.934814 2.180185 3.212222 4.437081 13 H 4.605971 3.443054 2.195510 2.687579 4.072524 14 C 2.507635 1.484031 2.507922 3.792214 4.291409 15 H 3.097647 2.137031 2.951148 4.214699 4.764142 16 H 2.646098 2.163912 3.431230 4.590297 4.831304 17 S 3.986807 2.775874 3.128326 4.471566 5.305423 18 O 5.059127 3.811973 4.115458 5.503804 6.423586 19 O 4.178040 2.859879 2.387310 3.536773 4.666667 6 7 8 9 10 6 C 0.000000 7 H 2.154162 0.000000 8 H 3.407030 4.976982 0.000000 9 H 2.160652 4.304583 2.482751 0.000000 10 H 1.089122 2.477378 4.305548 2.488079 0.000000 11 C 4.301320 4.671188 2.742356 4.683880 5.390346 12 H 4.851674 5.033381 3.404577 5.312171 5.923174 13 H 4.853343 5.560783 2.454525 4.761542 5.922751 14 C 3.788504 2.722907 4.667531 5.379636 4.661381 15 H 4.313418 3.271041 5.022544 5.827029 5.166686 16 H 4.035943 2.408917 5.549214 5.900298 4.720724 17 S 5.105070 4.311817 5.082262 6.350187 6.052598 18 O 6.235518 5.299162 6.032116 7.474699 7.187562 19 O 4.920867 4.864327 3.849394 5.595235 5.971323 11 12 13 14 15 11 C 0.000000 12 H 1.107021 0.000000 13 H 1.109746 1.804041 0.000000 14 C 2.882703 3.002626 3.967245 0.000000 15 H 3.140420 2.853575 4.245057 1.112728 0.000000 16 H 3.952535 4.105387 5.013941 1.106669 1.756100 17 S 2.694819 2.955290 3.573716 1.838863 2.441419 18 O 3.380720 3.165631 4.228640 2.607103 2.605222 19 O 1.429857 2.086219 1.994356 2.732875 3.256323 16 17 18 19 16 H 0.000000 17 S 2.413717 0.000000 18 O 3.117317 1.463755 0.000000 19 O 3.635429 1.685065 2.569393 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 1.716304 -1.493451 -0.031255 2 6 0 0.604098 -0.662969 0.184300 3 6 0 0.784202 0.733682 0.235691 4 6 0 2.063564 1.282144 0.084100 5 6 0 3.166030 0.447452 -0.113175 6 6 0 2.989610 -0.939132 -0.175913 7 1 0 1.589277 -2.573109 -0.077935 8 1 0 2.200622 2.362351 0.116591 9 1 0 4.160196 0.876318 -0.223744 10 1 0 3.848375 -1.589593 -0.335946 11 6 0 -0.423084 1.615495 0.397458 12 1 0 -0.843039 1.570885 1.420759 13 1 0 -0.233710 2.676183 0.131729 14 6 0 -0.742702 -1.249434 0.395333 15 1 0 -0.977710 -1.278841 1.482564 16 1 0 -0.800203 -2.305254 0.068756 17 16 0 -2.069395 -0.327745 -0.483184 18 8 0 -3.183277 -0.335363 0.466441 19 8 0 -1.414427 1.223145 -0.555324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4240997 0.6894911 0.5678299 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 341.0857760482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000206 -0.000227 -0.000369 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) = -0.789190768764E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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 0.000073255 0.000260061 -0.000014140 2 6 0.000139279 -0.000052415 -0.000305815 3 6 0.000425569 -0.000060083 0.000559378 4 6 -0.000078226 -0.000210213 -0.000048865 5 6 0.000220680 -0.000029528 0.000054060 6 6 0.000118416 -0.000168803 -0.000071775 7 1 -0.000000179 -0.000103682 0.000032758 8 1 0.000071762 -0.000002794 -0.000070944 9 1 -0.000059181 0.000030214 -0.000028349 10 1 -0.000089890 0.000056982 0.000051565 11 6 -0.000618920 0.001247867 -0.000942994 12 1 0.000152161 -0.000115762 0.000181594 13 1 -0.000346308 -0.000233176 -0.000252389 14 6 -0.001149294 0.000042569 -0.000547524 15 1 0.000201944 -0.000079534 0.000278516 16 1 0.000274019 0.000222813 0.000020335 17 16 0.000825511 0.001466633 0.000675329 18 8 0.000130555 -0.000439662 -0.000466578 19 8 -0.000291153 -0.001831486 0.000895838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831486 RMS 0.000492899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158804 RMS 0.000234227 Search for a local minimum. Step number 10 out of a maximum of 111 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 7 8 9 10 DE= -4.99D-05 DEPred=-4.25D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 2.4000D+00 4.0782D-01 Trust test= 1.17D+00 RLast= 1.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00870 0.01178 0.01491 0.01677 Eigenvalues --- 0.02110 0.02155 0.02155 0.02157 0.02161 Eigenvalues --- 0.02166 0.04003 0.04176 0.06440 0.06581 Eigenvalues --- 0.07303 0.09919 0.11118 0.11330 0.11758 Eigenvalues --- 0.13074 0.15997 0.16000 0.16005 0.16014 Eigenvalues --- 0.19029 0.20138 0.22000 0.22342 0.23070 Eigenvalues --- 0.23857 0.24587 0.26329 0.29122 0.30159 Eigenvalues --- 0.33502 0.33711 0.33724 0.33741 0.33816 Eigenvalues --- 0.37128 0.37291 0.37567 0.38512 0.42331 Eigenvalues --- 0.42538 0.45434 0.46359 0.46558 0.53870 Eigenvalues --- 0.86379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.16929943D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48276 -0.29965 -0.35887 0.17576 Iteration 1 RMS(Cart)= 0.01768715 RMS(Int)= 0.00021887 Iteration 2 RMS(Cart)= 0.00025082 RMS(Int)= 0.00006223 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65449 -0.00011 0.00033 0.00059 0.00091 2.65540 R2 2.63852 -0.00013 -0.00061 -0.00008 -0.00068 2.63785 R3 2.05622 0.00008 -0.00022 0.00026 0.00005 2.05627 R4 2.66291 -0.00017 -0.00072 0.00007 -0.00065 2.66226 R5 2.80441 -0.00028 -0.00110 0.00106 -0.00006 2.80436 R6 2.64599 -0.00023 0.00002 0.00041 0.00042 2.64642 R7 2.84170 -0.00066 -0.00063 -0.00074 -0.00134 2.84036 R8 2.63958 -0.00015 -0.00051 -0.00026 -0.00075 2.63882 R9 2.05858 0.00003 -0.00025 0.00019 -0.00005 2.05852 R10 2.64405 0.00000 0.00020 0.00030 0.00051 2.64456 R11 2.05669 0.00006 -0.00010 0.00017 0.00007 2.05676 R12 2.05814 0.00008 -0.00006 0.00021 0.00016 2.05830 R13 2.09197 -0.00002 -0.00052 0.00021 -0.00031 2.09165 R14 2.09712 -0.00042 0.00026 -0.00092 -0.00066 2.09646 R15 2.70204 0.00116 -0.00097 0.00561 0.00467 2.70671 R16 2.10275 -0.00013 -0.00015 0.00046 0.00030 2.10305 R17 2.09130 -0.00034 0.00133 -0.00056 0.00076 2.09206 R18 3.47495 0.00055 -0.00141 0.00137 -0.00008 3.47487 R19 2.76610 0.00051 -0.00148 0.00083 -0.00066 2.76544 R20 3.18431 -0.00108 -0.00156 -0.00294 -0.00451 3.17980 A1 2.09814 0.00000 0.00002 0.00048 0.00047 2.09862 A2 2.09529 -0.00006 -0.00017 -0.00048 -0.00064 2.09465 A3 2.08972 0.00007 0.00016 0.00000 0.00017 2.08988 A4 2.08331 0.00003 -0.00014 -0.00042 -0.00054 2.08278 A5 2.10220 0.00007 -0.00196 -0.00146 -0.00333 2.09887 A6 2.09726 -0.00010 0.00206 0.00189 0.00383 2.10110 A7 2.09562 0.00000 0.00018 -0.00016 0.00002 2.09564 A8 2.07432 0.00014 0.00010 0.00198 0.00200 2.07632 A9 2.11240 -0.00014 -0.00036 -0.00168 -0.00196 2.11044 A10 2.09715 0.00003 -0.00004 0.00048 0.00042 2.09756 A11 2.09456 -0.00007 -0.00057 -0.00033 -0.00090 2.09366 A12 2.09147 0.00003 0.00061 -0.00014 0.00048 2.09195 A13 2.09325 -0.00001 -0.00004 -0.00020 -0.00023 2.09303 A14 2.09422 0.00005 0.00047 0.00025 0.00072 2.09493 A15 2.09570 -0.00004 -0.00043 -0.00005 -0.00049 2.09521 A16 2.09876 -0.00005 0.00001 -0.00020 -0.00018 2.09858 A17 2.09115 0.00008 0.00041 0.00034 0.00074 2.09189 A18 2.09328 -0.00003 -0.00041 -0.00014 -0.00056 2.09272 A19 1.96099 0.00016 0.00181 0.00141 0.00323 1.96422 A20 1.97983 -0.00023 -0.00111 -0.00104 -0.00211 1.97771 A21 1.90079 0.00016 -0.00128 -0.00039 -0.00176 1.89902 A22 1.90138 0.00003 -0.00019 0.00019 -0.00001 1.90137 A23 1.91972 -0.00032 -0.00078 0.00001 -0.00077 1.91895 A24 1.79366 0.00019 0.00148 -0.00033 0.00120 1.79485 A25 1.91884 0.00013 -0.00305 0.00046 -0.00248 1.91636 A26 1.96299 0.00008 -0.00179 -0.00021 -0.00196 1.96103 A27 1.97006 0.00011 0.00499 0.00313 0.00790 1.97796 A28 1.82570 0.00004 0.00060 0.00050 0.00108 1.82678 A29 1.90464 -0.00035 -0.00063 -0.00297 -0.00356 1.90108 A30 1.87520 -0.00003 -0.00044 -0.00125 -0.00159 1.87362 A31 1.80953 -0.00050 -0.00182 -0.00202 -0.00380 1.80573 A32 1.77352 0.00008 -0.00157 0.00166 -0.00028 1.77324 A33 1.90535 0.00039 0.00329 0.00115 0.00451 1.90986 A34 2.08691 -0.00017 -0.00126 -0.00150 -0.00302 2.08389 D1 0.01415 0.00004 0.00110 0.00151 0.00262 0.01677 D2 -3.09677 0.00001 0.00233 0.00142 0.00373 -3.09304 D3 -3.13624 0.00005 0.00115 0.00152 0.00268 -3.13356 D4 0.03602 0.00002 0.00238 0.00143 0.00379 0.03981 D5 -0.00498 0.00001 0.00013 0.00083 0.00096 -0.00402 D6 3.13425 0.00002 0.00091 -0.00001 0.00089 3.13514 D7 -3.13780 0.00000 0.00008 0.00082 0.00090 -3.13689 D8 0.00143 0.00001 0.00086 -0.00002 0.00084 0.00226 D9 -0.00946 -0.00007 -0.00228 -0.00299 -0.00527 -0.01473 D10 3.08827 0.00001 -0.00446 0.00058 -0.00391 3.08437 D11 3.10155 -0.00004 -0.00357 -0.00296 -0.00651 3.09504 D12 -0.08390 0.00004 -0.00575 0.00061 -0.00515 -0.08905 D13 1.73029 0.00015 -0.01133 -0.01033 -0.02165 1.70864 D14 -0.29648 -0.00004 -0.00907 -0.01112 -0.02023 -0.31671 D15 -2.42183 -0.00014 -0.01085 -0.01166 -0.02257 -2.44440 D16 -1.38039 0.00012 -0.01005 -0.01038 -0.02045 -1.40084 D17 2.87603 -0.00007 -0.00780 -0.01117 -0.01903 2.85700 D18 0.75068 -0.00017 -0.00958 -0.01170 -0.02137 0.72931 D19 -0.00444 0.00005 0.00223 0.00214 0.00437 -0.00007 D20 3.13366 0.00008 0.00249 0.00365 0.00614 3.13980 D21 -3.10119 -0.00003 0.00445 -0.00160 0.00287 -3.09832 D22 0.03690 0.00000 0.00471 -0.00009 0.00465 0.04155 D23 1.27227 -0.00008 0.00658 0.00512 0.01171 1.28398 D24 -2.84475 -0.00010 0.00690 0.00568 0.01261 -2.83214 D25 -0.85905 0.00011 0.00728 0.00445 0.01179 -0.84726 D26 -1.91363 0.00000 0.00439 0.00876 0.01314 -1.90048 D27 0.25254 -0.00002 0.00471 0.00933 0.01404 0.26658 D28 2.23825 0.00019 0.00509 0.00809 0.01322 2.25147 D29 0.01371 -0.00001 -0.00098 0.00021 -0.00076 0.01296 D30 -3.13415 0.00000 -0.00147 0.00044 -0.00103 -3.13518 D31 -3.12438 -0.00004 -0.00124 -0.00130 -0.00253 -3.12691 D32 0.01094 -0.00003 -0.00173 -0.00107 -0.00280 0.00814 D33 -0.00903 -0.00002 -0.00020 -0.00171 -0.00191 -0.01094 D34 3.13494 -0.00004 -0.00098 -0.00086 -0.00185 3.13309 D35 3.13884 -0.00003 0.00028 -0.00194 -0.00165 3.13719 D36 -0.00038 -0.00004 -0.00050 -0.00109 -0.00158 -0.00196 D37 1.08668 -0.00006 0.01315 0.00489 0.01802 1.10469 D38 -1.06942 -0.00016 0.01227 0.00338 0.01566 -1.05376 D39 -3.09205 -0.00016 0.01207 0.00333 0.01539 -3.07666 D40 -2.45610 -0.00001 0.02053 0.01626 0.03685 -2.41925 D41 -0.47921 0.00027 0.02295 0.01742 0.04037 -0.43884 D42 -0.31708 -0.00003 0.01966 0.01683 0.03646 -0.28061 D43 1.65981 0.00025 0.02208 0.01800 0.03998 1.69980 D44 1.65295 -0.00017 0.01982 0.01534 0.03519 1.68814 D45 -2.65335 0.00011 0.02223 0.01650 0.03871 -2.61464 D46 -0.41276 0.00000 -0.02516 -0.01437 -0.03946 -0.45222 D47 1.49121 -0.00039 -0.02678 -0.01549 -0.04229 1.44892 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.105197 0.001800 NO RMS Displacement 0.017667 0.001200 NO Predicted change in Energy=-2.444143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112183 -0.023494 -0.073965 2 6 0 2.490476 -0.113390 0.184390 3 6 0 3.245810 1.068089 0.319735 4 6 0 2.626985 2.316514 0.179456 5 6 0 1.260098 2.395641 -0.094960 6 6 0 0.503238 1.224646 -0.214807 7 1 0 0.516787 -0.928871 -0.173087 8 1 0 3.212455 3.228912 0.286137 9 1 0 0.782848 3.367097 -0.209427 10 1 0 -0.564463 1.286889 -0.420982 11 6 0 4.703853 0.963788 0.669605 12 1 0 5.319764 0.610598 -0.179537 13 1 0 5.131828 1.911970 1.055024 14 6 0 3.149665 -1.439992 0.273021 15 1 0 3.635975 -1.684880 -0.697573 16 1 0 2.424766 -2.260268 0.438174 17 16 0 4.406171 -1.540772 1.611790 18 8 0 5.504376 -2.284135 0.992987 19 8 0 4.849173 0.073572 1.782241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405176 0.000000 3 C 2.428769 1.408808 0.000000 4 C 2.799015 2.433740 1.400424 0.000000 5 C 2.423744 2.808398 2.424338 1.396405 0.000000 6 C 1.395889 2.428748 2.798562 2.420315 1.399439 7 H 1.088130 2.165236 3.417351 3.887125 3.407490 8 H 3.888311 3.420904 2.161341 1.089323 2.156681 9 H 3.409241 3.896778 3.410518 2.157730 1.088392 10 H 2.156077 3.414661 3.887765 3.406757 2.159779 11 C 3.798383 2.508940 1.503056 2.526557 3.807126 12 H 4.256401 2.943037 2.181709 3.207815 4.435585 13 H 4.601977 3.440469 2.193137 2.684123 4.067763 14 C 2.505633 1.484001 2.510358 3.793848 4.291614 15 H 3.085225 2.135324 2.960741 4.218814 4.760103 16 H 2.643542 2.162824 3.430175 4.588546 4.828889 17 S 3.999282 2.782944 3.134007 4.482827 5.320349 18 O 5.053736 3.801258 4.097780 5.487001 6.410759 19 O 4.173730 2.855089 2.387208 3.540880 4.668763 6 7 8 9 10 6 C 0.000000 7 H 2.153963 0.000000 8 H 3.407035 4.976411 0.000000 9 H 2.160627 4.304352 2.483479 0.000000 10 H 1.089204 2.477931 4.305413 2.487422 0.000000 11 C 4.300628 4.671595 2.738997 4.682187 5.389705 12 H 4.855638 5.043668 3.393106 5.308746 5.927882 13 H 4.848581 5.556729 2.451432 4.757086 5.917521 14 C 3.787064 2.718879 4.669344 5.379841 4.659642 15 H 4.302609 3.252071 5.029156 5.822465 5.152823 16 H 4.032776 2.405544 5.547492 5.897670 4.717622 17 S 5.120243 4.322906 5.092367 6.366513 6.069187 18 O 6.227496 5.298350 6.012173 7.461572 7.182084 19 O 4.919383 4.857753 3.856598 5.599023 5.969404 11 12 13 14 15 11 C 0.000000 12 H 1.106856 0.000000 13 H 1.109397 1.803616 0.000000 14 C 2.889798 3.019777 3.971920 0.000000 15 H 3.166225 2.893567 4.271594 1.112889 0.000000 16 H 3.955039 4.123645 5.011613 1.107071 1.757276 17 S 2.692424 2.944808 3.571834 1.838822 2.438674 18 O 3.360717 3.128638 4.213068 2.602997 2.589986 19 O 1.432327 2.087684 1.997110 2.730741 3.273146 16 17 18 19 16 H 0.000000 17 S 2.412678 0.000000 18 O 3.129279 1.463407 0.000000 19 O 3.623683 1.682680 2.571185 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 1.719869 -1.491371 -0.038558 2 6 0 0.604244 -0.663380 0.171991 3 6 0 0.782105 0.732978 0.229374 4 6 0 2.062825 1.283339 0.095047 5 6 0 3.167941 0.451388 -0.096063 6 6 0 2.993506 -0.935214 -0.169115 7 1 0 1.594126 -2.570876 -0.092276 8 1 0 2.198022 2.363385 0.138027 9 1 0 4.162964 0.881389 -0.194179 10 1 0 3.854702 -1.583328 -0.326134 11 6 0 -0.425575 1.614965 0.380318 12 1 0 -0.852091 1.579366 1.401076 13 1 0 -0.233596 2.672880 0.106965 14 6 0 -0.740769 -1.257582 0.372294 15 1 0 -0.971066 -1.311158 1.459775 16 1 0 -0.794099 -2.306574 0.022469 17 16 0 -2.081305 -0.327793 -0.476069 18 8 0 -3.167228 -0.324683 0.504911 19 8 0 -1.413141 1.213291 -0.576204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259862 0.6889648 0.5677224 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 341.1194661670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 -0.000337 -0.000276 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) = -0.789516539790E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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 0.000125909 0.000222948 -0.000010526 2 6 -0.000070271 -0.000066005 -0.000093904 3 6 0.000346339 -0.000286348 0.000239278 4 6 -0.000033490 -0.000110779 -0.000070483 5 6 0.000042513 -0.000050047 0.000037585 6 6 0.000077682 -0.000022739 -0.000049963 7 1 -0.000018852 -0.000082398 0.000004073 8 1 0.000009643 0.000061334 0.000043353 9 1 -0.000006921 0.000023686 -0.000031560 10 1 -0.000038901 0.000006536 0.000035949 11 6 -0.000386923 0.000637606 0.000045081 12 1 0.000043200 -0.000171408 0.000158753 13 1 -0.000140797 -0.000262695 -0.000079360 14 6 -0.001276497 -0.000191189 -0.000573377 15 1 0.000193333 -0.000124453 0.000164254 16 1 0.000380433 0.000305158 -0.000031585 17 16 -0.000090457 0.001552834 0.000923557 18 8 0.000807636 -0.000653338 -0.000572200 19 8 0.000036420 -0.000788702 -0.000138927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552834 RMS 0.000391543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179915 RMS 0.000188975 Search for a local minimum. Step number 11 out of a maximum of 111 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 8 9 10 11 DE= -3.26D-05 DEPred=-2.44D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.4000D+00 3.9021D-01 Trust test= 1.33D+00 RLast= 1.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00870 0.01228 0.01476 0.01694 Eigenvalues --- 0.02114 0.02155 0.02155 0.02159 0.02163 Eigenvalues --- 0.02165 0.03976 0.04071 0.06431 0.06634 Eigenvalues --- 0.07333 0.09502 0.10946 0.11225 0.11355 Eigenvalues --- 0.12887 0.15992 0.16000 0.16005 0.16019 Eigenvalues --- 0.18887 0.20795 0.22000 0.22521 0.23399 Eigenvalues --- 0.24192 0.24591 0.26331 0.28103 0.29776 Eigenvalues --- 0.33356 0.33699 0.33719 0.33733 0.33755 Eigenvalues --- 0.37116 0.37248 0.37630 0.38277 0.42337 Eigenvalues --- 0.42497 0.45400 0.46381 0.46579 0.54073 Eigenvalues --- 0.89365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.43659902D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34593 -0.20238 -0.26898 0.08665 0.03878 Iteration 1 RMS(Cart)= 0.00903333 RMS(Int)= 0.00006429 Iteration 2 RMS(Cart)= 0.00006204 RMS(Int)= 0.00004275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65540 -0.00011 0.00011 0.00007 0.00019 2.65559 R2 2.63785 -0.00007 -0.00013 -0.00033 -0.00047 2.63737 R3 2.05627 0.00008 0.00011 0.00012 0.00023 2.05650 R4 2.66226 -0.00003 0.00033 -0.00035 -0.00004 2.66223 R5 2.80436 -0.00016 -0.00048 -0.00013 -0.00064 2.80372 R6 2.64642 -0.00003 0.00030 -0.00003 0.00027 2.64669 R7 2.84036 -0.00031 0.00000 -0.00148 -0.00148 2.83888 R8 2.63882 -0.00006 -0.00012 -0.00033 -0.00045 2.63837 R9 2.05852 0.00006 0.00006 0.00010 0.00016 2.05868 R10 2.64456 -0.00006 0.00010 -0.00012 -0.00003 2.64453 R11 2.05676 0.00003 0.00010 -0.00003 0.00008 2.05684 R12 2.05830 0.00003 0.00015 -0.00003 0.00012 2.05841 R13 2.09165 -0.00004 -0.00005 -0.00011 -0.00016 2.09150 R14 2.09646 -0.00031 -0.00067 -0.00027 -0.00095 2.09551 R15 2.70671 -0.00007 0.00155 -0.00186 -0.00033 2.70637 R16 2.10305 -0.00003 -0.00016 0.00032 0.00016 2.10322 R17 2.09206 -0.00048 -0.00033 -0.00071 -0.00105 2.09102 R18 3.47487 0.00064 0.00176 0.00109 0.00287 3.47774 R19 2.76544 0.00118 -0.00015 0.00136 0.00121 2.76664 R20 3.17980 -0.00078 -0.00339 -0.00140 -0.00477 3.17504 A1 2.09862 0.00003 0.00020 0.00038 0.00059 2.09921 A2 2.09465 -0.00005 -0.00039 -0.00026 -0.00065 2.09400 A3 2.08988 0.00001 0.00018 -0.00012 0.00006 2.08994 A4 2.08278 0.00002 -0.00006 -0.00022 -0.00028 2.08249 A5 2.09887 0.00013 -0.00037 -0.00103 -0.00143 2.09744 A6 2.10110 -0.00014 0.00043 0.00126 0.00174 2.10283 A7 2.09564 -0.00006 -0.00031 -0.00017 -0.00049 2.09514 A8 2.07632 0.00021 0.00090 0.00193 0.00290 2.07921 A9 2.11044 -0.00015 -0.00056 -0.00173 -0.00234 2.10810 A10 2.09756 0.00004 0.00026 0.00036 0.00063 2.09819 A11 2.09366 0.00000 -0.00031 -0.00009 -0.00040 2.09327 A12 2.09195 -0.00004 0.00005 -0.00028 -0.00023 2.09172 A13 2.09303 -0.00001 -0.00005 -0.00015 -0.00020 2.09283 A14 2.09493 0.00000 0.00030 0.00001 0.00031 2.09524 A15 2.09521 0.00000 -0.00025 0.00014 -0.00011 2.09509 A16 2.09858 -0.00002 -0.00007 -0.00020 -0.00027 2.09831 A17 2.09189 0.00002 0.00034 0.00004 0.00038 2.09227 A18 2.09272 0.00001 -0.00027 0.00016 -0.00011 2.09261 A19 1.96422 0.00004 0.00266 -0.00090 0.00176 1.96598 A20 1.97771 0.00002 -0.00085 0.00035 -0.00055 1.97716 A21 1.89902 0.00015 0.00007 0.00121 0.00138 1.90040 A22 1.90137 0.00004 0.00001 0.00032 0.00033 1.90170 A23 1.91895 -0.00023 -0.00248 -0.00100 -0.00352 1.91543 A24 1.79485 -0.00004 0.00024 0.00008 0.00029 1.79515 A25 1.91636 0.00023 -0.00007 0.00069 0.00063 1.91699 A26 1.96103 0.00012 0.00087 -0.00016 0.00070 1.96173 A27 1.97796 -0.00015 0.00171 0.00099 0.00279 1.98075 A28 1.82678 -0.00002 0.00014 0.00047 0.00063 1.82741 A29 1.90108 -0.00028 -0.00291 -0.00143 -0.00434 1.89674 A30 1.87362 0.00009 -0.00002 -0.00067 -0.00079 1.87283 A31 1.80573 -0.00020 -0.00272 0.00008 -0.00268 1.80305 A32 1.77324 0.00018 -0.00013 0.00174 0.00187 1.77511 A33 1.90986 0.00009 0.00332 -0.00092 0.00237 1.91223 A34 2.08389 -0.00004 -0.00032 -0.00036 -0.00049 2.08341 D1 0.01677 0.00004 0.00165 -0.00021 0.00142 0.01819 D2 -3.09304 0.00003 0.00145 -0.00090 0.00056 -3.09248 D3 -3.13356 0.00002 0.00157 0.00013 0.00169 -3.13187 D4 0.03981 0.00001 0.00138 -0.00056 0.00083 0.04064 D5 -0.00402 -0.00001 0.00036 -0.00037 -0.00001 -0.00402 D6 3.13514 0.00001 0.00066 0.00039 0.00105 3.13619 D7 -3.13689 0.00001 0.00043 -0.00071 -0.00028 -3.13717 D8 0.00226 0.00002 0.00074 0.00005 0.00079 0.00305 D9 -0.01473 -0.00004 -0.00295 0.00065 -0.00228 -0.01701 D10 3.08437 -0.00004 -0.00194 0.00126 -0.00064 3.08372 D11 3.09504 -0.00003 -0.00279 0.00129 -0.00148 3.09357 D12 -0.08905 -0.00002 -0.00178 0.00190 0.00016 -0.08888 D13 1.70864 0.00009 -0.00276 -0.00801 -0.01078 1.69786 D14 -0.31671 -0.00011 -0.00351 -0.00893 -0.01238 -0.32909 D15 -2.44440 -0.00021 -0.00537 -0.00867 -0.01398 -2.45839 D16 -1.40084 0.00008 -0.00294 -0.00868 -0.01161 -1.41245 D17 2.85700 -0.00012 -0.00369 -0.00959 -0.01322 2.84378 D18 0.72931 -0.00022 -0.00555 -0.00934 -0.01482 0.71449 D19 -0.00007 0.00003 0.00226 -0.00051 0.00175 0.00168 D20 3.13980 0.00000 0.00311 -0.00139 0.00172 3.14152 D21 -3.09832 0.00001 0.00119 -0.00122 -0.00005 -3.09837 D22 0.04155 -0.00002 0.00204 -0.00210 -0.00007 0.04147 D23 1.28398 -0.00013 0.00299 0.00155 0.00455 1.28853 D24 -2.83214 -0.00002 0.00446 0.00153 0.00597 -2.82617 D25 -0.84726 0.00004 0.00432 0.00257 0.00688 -0.84038 D26 -1.90048 -0.00012 0.00401 0.00220 0.00625 -1.89424 D27 0.26658 -0.00001 0.00549 0.00218 0.00767 0.27425 D28 2.25147 0.00005 0.00535 0.00323 0.00858 2.26004 D29 0.01296 0.00000 -0.00024 -0.00007 -0.00032 0.01263 D30 -3.13518 0.00000 -0.00040 0.00032 -0.00008 -3.13526 D31 -3.12691 0.00003 -0.00110 0.00081 -0.00030 -3.12721 D32 0.00814 0.00002 -0.00125 0.00121 -0.00005 0.00809 D33 -0.01094 -0.00001 -0.00107 0.00051 -0.00055 -0.01149 D34 3.13309 -0.00003 -0.00138 -0.00024 -0.00161 3.13148 D35 3.13719 -0.00001 -0.00091 0.00012 -0.00079 3.13640 D36 -0.00196 -0.00002 -0.00122 -0.00064 -0.00186 -0.00382 D37 1.10469 -0.00013 0.00253 -0.00047 0.00211 1.10681 D38 -1.05376 -0.00012 0.00079 0.00051 0.00130 -1.05246 D39 -3.07666 -0.00005 0.00170 0.00053 0.00228 -3.07438 D40 -2.41925 0.00002 0.00679 0.01015 0.01694 -2.40231 D41 -0.43884 0.00011 0.00944 0.00979 0.01928 -0.41957 D42 -0.28061 0.00000 0.00584 0.01066 0.01648 -0.26413 D43 1.69980 0.00010 0.00849 0.01030 0.01881 1.71861 D44 1.68814 -0.00011 0.00457 0.01017 0.01474 1.70287 D45 -2.61464 -0.00001 0.00721 0.00981 0.01707 -2.59757 D46 -0.45222 0.00005 -0.00848 -0.00550 -0.01400 -0.46621 D47 1.44892 -0.00007 -0.01044 -0.00495 -0.01535 1.43357 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.052924 0.001800 NO RMS Displacement 0.009038 0.001200 NO Predicted change in Energy=-9.192836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111817 -0.023008 -0.074235 2 6 0 2.489608 -0.114318 0.186832 3 6 0 3.245634 1.066588 0.323113 4 6 0 2.627981 2.315233 0.178251 5 6 0 1.262063 2.395521 -0.099428 6 6 0 0.504209 1.225111 -0.218518 7 1 0 0.515836 -0.928243 -0.172485 8 1 0 3.214272 3.227306 0.284062 9 1 0 0.786058 3.367225 -0.217309 10 1 0 -0.563289 1.288232 -0.425796 11 6 0 4.702287 0.965677 0.676390 12 1 0 5.323061 0.616989 -0.170960 13 1 0 5.125293 1.913438 1.066858 14 6 0 3.144955 -1.442279 0.277930 15 1 0 3.623114 -1.694968 -0.694813 16 1 0 2.419788 -2.259083 0.454978 17 16 0 4.417322 -1.542924 1.603755 18 8 0 5.512414 -2.275159 0.964981 19 8 0 4.849567 0.070576 1.784615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405277 0.000000 3 C 2.428638 1.408789 0.000000 4 C 2.798191 2.433503 1.400569 0.000000 5 C 2.423322 2.808577 2.424697 1.396168 0.000000 6 C 1.395639 2.429031 2.798912 2.419958 1.399423 7 H 1.088254 2.165031 3.417129 3.886426 3.407286 8 H 3.887575 3.420679 2.161298 1.089409 2.156398 9 H 3.408852 3.896993 3.410938 2.157739 1.088433 10 H 2.156137 3.415061 3.888173 3.406436 2.159749 11 C 3.799001 2.510378 1.502273 2.524319 3.805455 12 H 4.260696 2.948098 2.182190 3.204597 4.433960 13 H 4.599990 3.439924 2.191672 2.680975 4.064132 14 C 2.504396 1.483664 2.511293 3.794219 4.291432 15 H 3.080126 2.135553 2.967298 4.223060 4.760372 16 H 2.644028 2.162590 3.429213 4.587405 4.828357 17 S 4.006514 2.786515 3.134079 4.485440 5.326147 18 O 5.051476 3.796327 4.088711 5.478193 6.404194 19 O 4.175507 2.855958 2.387598 3.543209 4.671741 6 7 8 9 10 6 C 0.000000 7 H 2.153877 0.000000 8 H 3.406731 4.975800 0.000000 9 H 2.160577 4.304192 2.483379 0.000000 10 H 1.089266 2.478192 4.305099 2.487251 0.000000 11 C 4.300235 4.672675 2.735521 4.680062 5.389354 12 H 4.857305 5.049471 3.386414 5.305690 5.929977 13 H 4.845658 5.555017 2.447656 4.753056 5.914293 14 C 3.786156 2.716501 4.670104 5.379683 4.658540 15 H 4.298987 3.242818 5.035289 5.822602 5.147603 16 H 4.032698 2.406217 5.546250 5.897151 4.717834 17 S 5.127880 4.330642 5.093527 6.372748 6.077911 18 O 6.223719 5.298472 6.001853 7.454713 7.179567 19 O 4.922157 4.858920 3.858859 5.602472 5.972237 11 12 13 14 15 11 C 0.000000 12 H 1.106773 0.000000 13 H 1.108897 1.803355 0.000000 14 C 2.895221 3.030880 3.975549 0.000000 15 H 3.181798 2.917085 4.287263 1.112976 0.000000 16 H 3.957006 4.134318 5.010398 1.106518 1.757338 17 S 2.689663 2.938571 3.568742 1.840342 2.436657 18 O 3.353000 3.112995 4.207683 2.602035 2.580890 19 O 1.432152 2.084954 1.996832 2.732130 3.281599 16 17 18 19 16 H 0.000000 17 S 2.413030 0.000000 18 O 3.134437 1.464045 0.000000 19 O 3.619264 1.680157 2.571700 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 1.723183 -1.490136 -0.041568 2 6 0 0.604913 -0.664734 0.165769 3 6 0 0.779958 0.731859 0.225540 4 6 0 2.060898 1.284020 0.099430 5 6 0 3.168284 0.454610 -0.087810 6 6 0 2.996432 -0.932078 -0.164923 7 1 0 1.599031 -2.569778 -0.098617 8 1 0 2.194238 2.364241 0.145846 9 1 0 4.163231 0.886289 -0.179571 10 1 0 3.859387 -1.578310 -0.320465 11 6 0 -0.426802 1.614526 0.372016 12 1 0 -0.856346 1.583254 1.391555 13 1 0 -0.233623 2.670664 0.094696 14 6 0 -0.738618 -1.263825 0.358832 15 1 0 -0.969489 -1.331137 1.445516 16 1 0 -0.791017 -2.307643 -0.004594 17 16 0 -2.086213 -0.326271 -0.472939 18 8 0 -3.159075 -0.323108 0.523246 19 8 0 -1.415360 1.210271 -0.582127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4262118 0.6888092 0.5676036 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 341.1329151711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000326 -0.000178 -0.000336 Ang= -0.06 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) = -0.789644785165E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 0.000047732 0.000038160 -0.000024047 2 6 0.000042656 0.000050095 0.000082330 3 6 -0.000065270 -0.000275952 -0.000036707 4 6 0.000004200 0.000039332 -0.000023869 5 6 -0.000030271 0.000037148 -0.000019460 6 6 -0.000048669 0.000023055 0.000012894 7 1 -0.000017171 -0.000040483 -0.000021954 8 1 -0.000011693 0.000056009 0.000056087 9 1 0.000014417 0.000015416 -0.000016175 10 1 -0.000002688 -0.000016669 -0.000007700 11 6 0.000013551 0.000414568 -0.000128186 12 1 0.000007334 -0.000015994 -0.000147626 13 1 0.000011699 -0.000025810 0.000006960 14 6 -0.000521357 -0.000190984 -0.000303001 15 1 0.000064550 -0.000056524 0.000040454 16 1 0.000199586 0.000199089 0.000008252 17 16 -0.000368501 0.000570481 0.000614117 18 8 0.000575729 -0.000361487 -0.000351149 19 8 0.000084167 -0.000459449 0.000258781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614117 RMS 0.000210429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000764645 RMS 0.000104514 Search for a local minimum. Step number 12 out of a maximum of 111 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 8 9 10 11 12 DE= -1.28D-05 DEPred=-9.19D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.05D-02 DXNew= 2.4000D+00 1.8137D-01 Trust test= 1.40D+00 RLast= 6.05D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00134 0.00847 0.01222 0.01498 0.01693 Eigenvalues --- 0.02143 0.02153 0.02155 0.02158 0.02164 Eigenvalues --- 0.02174 0.04011 0.04042 0.06236 0.06593 Eigenvalues --- 0.06933 0.08683 0.10952 0.11296 0.11561 Eigenvalues --- 0.12851 0.15990 0.16000 0.16006 0.16045 Eigenvalues --- 0.18521 0.21284 0.22000 0.22477 0.23438 Eigenvalues --- 0.23849 0.24598 0.24819 0.27607 0.30491 Eigenvalues --- 0.33496 0.33696 0.33717 0.33730 0.33806 Eigenvalues --- 0.36762 0.37291 0.37474 0.38753 0.42353 Eigenvalues --- 0.42525 0.45404 0.46379 0.46580 0.54928 Eigenvalues --- 0.83899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.91003071D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19201 -0.07617 -0.26044 0.11409 0.03052 Iteration 1 RMS(Cart)= 0.00268938 RMS(Int)= 0.00003737 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00003716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65559 0.00002 -0.00012 0.00015 0.00004 2.65563 R2 2.63737 0.00005 -0.00005 0.00004 -0.00002 2.63736 R3 2.05650 0.00005 0.00012 0.00008 0.00020 2.05670 R4 2.66223 -0.00004 0.00010 -0.00026 -0.00015 2.66207 R5 2.80372 0.00002 -0.00028 -0.00027 -0.00055 2.80317 R6 2.64669 0.00012 -0.00010 0.00048 0.00039 2.64708 R7 2.83888 0.00009 -0.00091 0.00099 0.00006 2.83895 R8 2.63837 0.00003 -0.00007 0.00007 0.00000 2.63837 R9 2.05868 0.00005 0.00008 0.00011 0.00019 2.05887 R10 2.64453 0.00003 -0.00008 0.00013 0.00003 2.64456 R11 2.05684 0.00001 0.00005 0.00000 0.00005 2.05689 R12 2.05841 0.00000 0.00007 -0.00002 0.00004 2.05846 R13 2.09150 0.00012 0.00004 0.00029 0.00033 2.09183 R14 2.09551 -0.00002 -0.00042 0.00008 -0.00034 2.09517 R15 2.70637 0.00039 0.00106 0.00059 0.00163 2.70800 R16 2.10322 0.00001 -0.00003 0.00003 0.00000 2.10321 R17 2.09102 -0.00028 -0.00064 -0.00042 -0.00105 2.08996 R18 3.47774 0.00033 0.00139 0.00038 0.00179 3.47954 R19 2.76664 0.00076 0.00053 0.00072 0.00125 2.76789 R20 3.17504 -0.00019 -0.00152 -0.00031 -0.00181 3.17322 A1 2.09921 0.00004 0.00014 0.00020 0.00035 2.09956 A2 2.09400 -0.00003 -0.00019 -0.00011 -0.00030 2.09370 A3 2.08994 -0.00002 0.00005 -0.00010 -0.00005 2.08989 A4 2.08249 -0.00001 -0.00004 -0.00005 -0.00010 2.08240 A5 2.09744 0.00000 0.00010 -0.00063 -0.00058 2.09686 A6 2.10283 0.00002 -0.00005 0.00065 0.00067 2.10350 A7 2.09514 -0.00001 -0.00015 -0.00007 -0.00022 2.09492 A8 2.07921 0.00007 0.00077 0.00049 0.00132 2.08053 A9 2.10810 -0.00006 -0.00058 -0.00041 -0.00104 2.10705 A10 2.09819 0.00001 0.00017 0.00011 0.00029 2.09849 A11 2.09327 0.00002 -0.00005 0.00010 0.00004 2.09330 A12 2.09172 -0.00004 -0.00011 -0.00021 -0.00033 2.09139 A13 2.09283 -0.00002 -0.00004 -0.00012 -0.00016 2.09267 A14 2.09524 -0.00001 0.00003 -0.00001 0.00002 2.09526 A15 2.09509 0.00003 0.00001 0.00013 0.00014 2.09524 A16 2.09831 -0.00001 -0.00009 -0.00007 -0.00016 2.09815 A17 2.09227 -0.00001 0.00008 -0.00006 0.00002 2.09229 A18 2.09261 0.00002 0.00001 0.00013 0.00014 2.09275 A19 1.96598 -0.00011 0.00048 -0.00071 -0.00023 1.96575 A20 1.97716 0.00007 -0.00028 0.00061 0.00030 1.97746 A21 1.90040 -0.00003 0.00056 0.00001 0.00063 1.90104 A22 1.90170 0.00001 0.00018 0.00009 0.00027 1.90197 A23 1.91543 0.00007 -0.00118 0.00053 -0.00067 1.91476 A24 1.79515 0.00000 0.00016 -0.00049 -0.00035 1.79479 A25 1.91699 0.00009 0.00080 0.00019 0.00097 1.91795 A26 1.96173 0.00003 0.00082 -0.00056 0.00023 1.96197 A27 1.98075 -0.00005 -0.00024 0.00058 0.00046 1.98121 A28 1.82741 0.00000 0.00004 0.00045 0.00051 1.82792 A29 1.89674 -0.00007 -0.00148 -0.00011 -0.00160 1.89514 A30 1.87283 -0.00001 -0.00001 -0.00058 -0.00066 1.87217 A31 1.80305 -0.00006 -0.00097 -0.00030 -0.00130 1.80174 A32 1.77511 0.00006 0.00045 0.00050 0.00118 1.77629 A33 1.91223 -0.00001 0.00064 -0.00066 -0.00005 1.91218 A34 2.08341 0.00000 0.00017 0.00004 0.00037 2.08377 D1 0.01819 -0.00001 0.00043 -0.00084 -0.00042 0.01777 D2 -3.09248 -0.00001 0.00001 -0.00002 -0.00001 -3.09249 D3 -3.13187 -0.00002 0.00049 -0.00114 -0.00066 -3.13253 D4 0.04064 -0.00002 0.00007 -0.00033 -0.00025 0.04039 D5 -0.00402 0.00000 0.00008 -0.00014 -0.00005 -0.00408 D6 3.13619 0.00000 0.00029 -0.00028 0.00001 3.13620 D7 -3.13717 0.00000 0.00002 0.00017 0.00019 -3.13698 D8 0.00305 0.00000 0.00023 0.00002 0.00025 0.00330 D9 -0.01701 0.00003 -0.00074 0.00159 0.00086 -0.01615 D10 3.08372 0.00004 0.00049 0.00182 0.00234 3.08606 D11 3.09357 0.00003 -0.00032 0.00075 0.00042 3.09399 D12 -0.08888 0.00004 0.00091 0.00098 0.00190 -0.08698 D13 1.69786 0.00003 0.00029 -0.00425 -0.00397 1.69389 D14 -0.32909 -0.00005 -0.00079 -0.00460 -0.00536 -0.33446 D15 -2.45839 -0.00003 -0.00120 -0.00385 -0.00502 -2.46340 D16 -1.41245 0.00003 -0.00013 -0.00342 -0.00354 -1.41600 D17 2.84378 -0.00005 -0.00121 -0.00377 -0.00493 2.83885 D18 0.71449 -0.00002 -0.00162 -0.00301 -0.00459 0.70990 D19 0.00168 -0.00003 0.00055 -0.00137 -0.00082 0.00086 D20 3.14152 -0.00003 0.00062 -0.00152 -0.00090 3.14062 D21 -3.09837 -0.00004 -0.00074 -0.00163 -0.00238 -3.10075 D22 0.04147 -0.00004 -0.00067 -0.00178 -0.00246 0.03901 D23 1.28853 0.00000 -0.00012 0.00109 0.00097 1.28949 D24 -2.82617 -0.00001 0.00028 0.00113 0.00139 -2.82478 D25 -0.84038 0.00001 0.00066 0.00088 0.00152 -0.83886 D26 -1.89424 0.00002 0.00113 0.00133 0.00248 -1.89176 D27 0.27425 0.00001 0.00153 0.00137 0.00290 0.27715 D28 2.26004 0.00002 0.00192 0.00113 0.00303 2.26307 D29 0.01263 0.00001 -0.00003 0.00038 0.00035 0.01298 D30 -3.13526 0.00002 0.00012 0.00057 0.00069 -3.13456 D31 -3.12721 0.00001 -0.00011 0.00054 0.00043 -3.12678 D32 0.00809 0.00002 0.00005 0.00073 0.00077 0.00886 D33 -0.01149 0.00001 -0.00028 0.00037 0.00009 -0.01140 D34 3.13148 0.00001 -0.00049 0.00052 0.00003 3.13151 D35 3.13640 0.00000 -0.00043 0.00018 -0.00025 3.13615 D36 -0.00382 0.00000 -0.00064 0.00033 -0.00032 -0.00413 D37 1.10681 -0.00009 -0.00215 -0.00048 -0.00258 1.10423 D38 -1.05246 0.00002 -0.00235 0.00006 -0.00228 -1.05474 D39 -3.07438 -0.00002 -0.00213 -0.00002 -0.00213 -3.07651 D40 -2.40231 0.00001 -0.00017 0.00362 0.00344 -2.39887 D41 -0.41957 0.00000 0.00036 0.00299 0.00337 -0.41620 D42 -0.26413 0.00004 -0.00037 0.00419 0.00382 -0.26032 D43 1.71861 0.00002 0.00016 0.00355 0.00374 1.72235 D44 1.70287 0.00001 -0.00105 0.00437 0.00332 1.70619 D45 -2.59757 -0.00001 -0.00051 0.00374 0.00324 -2.59433 D46 -0.46621 0.00007 0.00143 -0.00163 -0.00022 -0.46644 D47 1.43357 0.00002 0.00077 -0.00197 -0.00117 1.43240 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.012923 0.001800 NO RMS Displacement 0.002690 0.001200 NO Predicted change in Energy=-2.391838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111863 -0.022862 -0.075080 2 6 0 2.489267 -0.114607 0.187979 3 6 0 3.245414 1.066066 0.324770 4 6 0 2.627773 2.314885 0.179398 5 6 0 1.262272 2.395556 -0.100204 6 6 0 0.504438 1.225221 -0.220361 7 1 0 0.515985 -0.928183 -0.174332 8 1 0 3.213842 3.227081 0.286404 9 1 0 0.786735 3.367404 -0.219051 10 1 0 -0.562787 1.288318 -0.429169 11 6 0 4.702430 0.966737 0.677139 12 1 0 5.323146 0.620072 -0.171313 13 1 0 5.124407 1.914129 1.069101 14 6 0 3.143172 -1.442898 0.279908 15 1 0 3.619304 -1.698707 -0.693010 16 1 0 2.418170 -2.258164 0.461193 17 16 0 4.420287 -1.543083 1.602517 18 8 0 5.513630 -2.274348 0.958143 19 8 0 4.852642 0.069296 1.784189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405297 0.000000 3 C 2.428515 1.408708 0.000000 4 C 2.797822 2.433453 1.400773 0.000000 5 C 2.423221 2.808823 2.425077 1.396165 0.000000 6 C 1.395630 2.429286 2.799188 2.419861 1.399441 7 H 1.088360 2.164952 3.417004 3.886163 3.407298 8 H 3.887302 3.420757 2.161586 1.089508 2.156275 9 H 3.408862 3.897267 3.411305 2.157771 1.088462 10 H 2.156160 3.415276 3.888473 3.406445 2.159869 11 C 3.799646 2.511309 1.502306 2.523777 3.805321 12 H 4.261166 2.949528 2.182196 3.203190 4.432618 13 H 4.600174 3.440365 2.191770 2.680553 4.063882 14 C 2.503744 1.483374 2.511447 3.794295 4.291386 15 H 3.078563 2.136000 2.969787 4.225299 4.761302 16 H 2.643974 2.162067 3.428330 4.586515 4.827874 17 S 4.008874 2.787525 3.133787 4.485788 5.327775 18 O 5.050969 3.795313 4.087093 5.476831 6.403291 19 O 4.178373 2.857840 2.388857 3.545147 4.674738 6 7 8 9 10 6 C 0.000000 7 H 2.153927 0.000000 8 H 3.406629 4.975633 0.000000 9 H 2.160704 4.304343 2.483147 0.000000 10 H 1.089289 2.478219 4.305087 2.487561 0.000000 11 C 4.300635 4.673547 2.734542 4.679639 5.389791 12 H 4.856806 5.050337 3.384548 5.303691 5.929356 13 H 4.845764 5.555396 2.446777 4.752551 5.914443 14 C 3.785768 2.715396 4.670518 5.379661 4.657946 15 H 4.298272 3.239340 5.038555 5.823535 5.146049 16 H 4.032475 2.406460 5.545408 5.896721 4.717667 17 S 5.130328 4.333459 5.093341 6.374456 6.080757 18 O 6.223171 5.298218 6.000498 7.453769 7.179141 19 O 4.925573 4.861827 3.860134 5.605541 5.975939 11 12 13 14 15 11 C 0.000000 12 H 1.106950 0.000000 13 H 1.108716 1.803527 0.000000 14 C 2.897485 3.035084 3.977154 0.000000 15 H 3.186701 2.924377 4.292197 1.112973 0.000000 16 H 3.957835 4.138018 5.010120 1.105961 1.757242 17 S 2.689819 2.939535 3.568282 1.841292 2.436234 18 O 3.352856 3.112815 4.207986 2.601996 2.578011 19 O 1.433012 2.085358 1.997152 2.733474 3.283820 16 17 18 19 16 H 0.000000 17 S 2.412971 0.000000 18 O 3.135138 1.464707 0.000000 19 O 3.618569 1.679197 2.571366 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 1.724439 -1.489791 -0.041644 2 6 0 0.605230 -0.665125 0.163673 3 6 0 0.779376 0.731482 0.223844 4 6 0 2.060421 1.284217 0.099060 5 6 0 3.168665 0.455517 -0.086219 6 6 0 2.997669 -0.931306 -0.163146 7 1 0 1.600845 -2.569623 -0.098347 8 1 0 2.193262 2.364624 0.144910 9 1 0 4.163526 0.887828 -0.176261 10 1 0 3.861138 -1.577264 -0.317130 11 6 0 -0.426753 1.614925 0.371176 12 1 0 -0.855081 1.584275 1.391437 13 1 0 -0.233746 2.670622 0.092783 14 6 0 -0.737582 -1.265792 0.354594 15 1 0 -0.969388 -1.337450 1.440799 16 1 0 -0.789779 -2.307414 -0.013439 17 16 0 -2.087358 -0.325543 -0.472687 18 8 0 -3.157206 -0.324603 0.527708 19 8 0 -1.418025 1.210644 -0.581432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255101 0.6886373 0.5674036 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 341.1087517538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000223 -0.000076 -0.000140 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) = -0.789672997320E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 -0.000071681 0.000027260 -0.000026891 2 6 0.000087684 0.000164076 0.000030094 3 6 -0.000018266 -0.000081546 -0.000027342 4 6 0.000015872 0.000017023 -0.000004747 5 6 0.000021463 0.000018448 -0.000008988 6 6 -0.000028047 -0.000015166 0.000023413 7 1 -0.000008244 0.000000057 -0.000009190 8 1 -0.000014874 0.000002171 0.000033508 9 1 0.000015356 -0.000006363 0.000001565 10 1 0.000015825 -0.000011877 -0.000011031 11 6 -0.000005062 -0.000037894 0.000101547 12 1 -0.000043707 -0.000002624 -0.000064320 13 1 0.000019391 0.000008466 0.000029346 14 6 -0.000032242 -0.000158874 -0.000042331 15 1 0.000011863 -0.000008251 0.000000090 16 1 0.000024201 0.000014960 0.000022391 17 16 -0.000144471 0.000112230 0.000142390 18 8 0.000193414 -0.000118373 -0.000087301 19 8 -0.000038476 0.000076277 -0.000102203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193414 RMS 0.000064129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241881 RMS 0.000037765 Search for a local minimum. Step number 13 out of a maximum of 111 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 8 9 10 11 12 13 DE= -2.82D-06 DEPred=-2.39D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 2.4000D+00 5.1860D-02 Trust test= 1.18D+00 RLast= 1.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00123 0.00851 0.01085 0.01497 0.01657 Eigenvalues --- 0.02101 0.02150 0.02156 0.02157 0.02165 Eigenvalues --- 0.02166 0.03962 0.04038 0.06073 0.06604 Eigenvalues --- 0.07014 0.08883 0.11070 0.11369 0.11876 Eigenvalues --- 0.12681 0.15992 0.16000 0.16009 0.16019 Eigenvalues --- 0.18641 0.21363 0.21998 0.22187 0.22886 Eigenvalues --- 0.24412 0.24618 0.27641 0.27886 0.30900 Eigenvalues --- 0.33480 0.33702 0.33718 0.33737 0.33768 Eigenvalues --- 0.36663 0.37262 0.37438 0.38884 0.42407 Eigenvalues --- 0.42638 0.45531 0.46416 0.46701 0.55321 Eigenvalues --- 0.77937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.73425523D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06631 0.00664 -0.13357 0.04769 0.01294 Iteration 1 RMS(Cart)= 0.00097366 RMS(Int)= 0.00000824 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65563 0.00008 -0.00006 0.00022 0.00016 2.65579 R2 2.63736 -0.00001 0.00001 -0.00004 -0.00003 2.63733 R3 2.05670 0.00001 0.00003 0.00001 0.00004 2.05675 R4 2.66207 -0.00006 0.00003 -0.00018 -0.00015 2.66192 R5 2.80317 0.00015 -0.00009 0.00060 0.00051 2.80368 R6 2.64708 0.00000 0.00000 0.00003 0.00003 2.64710 R7 2.83895 -0.00006 -0.00007 -0.00021 -0.00028 2.83866 R8 2.63837 -0.00002 0.00002 -0.00008 -0.00006 2.63831 R9 2.05887 0.00000 0.00003 -0.00001 0.00002 2.05889 R10 2.64456 0.00002 -0.00004 0.00008 0.00004 2.64460 R11 2.05689 -0.00001 0.00001 -0.00003 -0.00003 2.05687 R12 2.05846 -0.00001 0.00000 -0.00003 -0.00003 2.05843 R13 2.09183 0.00003 0.00004 0.00007 0.00011 2.09194 R14 2.09517 0.00002 -0.00006 0.00006 0.00001 2.09517 R15 2.70800 -0.00010 -0.00015 -0.00020 -0.00036 2.70764 R16 2.10321 0.00001 -0.00001 -0.00001 -0.00002 2.10320 R17 2.08996 -0.00002 -0.00022 0.00001 -0.00021 2.08975 R18 3.47954 0.00005 0.00037 0.00003 0.00041 3.47995 R19 2.76789 0.00024 0.00024 0.00021 0.00044 2.76834 R20 3.17322 0.00001 -0.00018 -0.00007 -0.00025 3.17297 A1 2.09956 0.00000 0.00003 0.00004 0.00008 2.09963 A2 2.09370 0.00001 -0.00003 0.00002 -0.00001 2.09369 A3 2.08989 -0.00001 -0.00001 -0.00005 -0.00007 2.08983 A4 2.08240 -0.00003 0.00001 -0.00014 -0.00013 2.08226 A5 2.09686 0.00001 0.00011 -0.00018 -0.00009 2.09677 A6 2.10350 0.00002 -0.00011 0.00033 0.00023 2.10373 A7 2.09492 0.00003 -0.00005 0.00016 0.00011 2.09502 A8 2.08053 0.00001 0.00017 0.00001 0.00019 2.08072 A9 2.10705 -0.00004 -0.00012 -0.00016 -0.00028 2.10677 A10 2.09849 0.00000 0.00004 -0.00003 0.00001 2.09850 A11 2.09330 0.00001 0.00004 0.00002 0.00006 2.09336 A12 2.09139 -0.00001 -0.00007 0.00001 -0.00007 2.09133 A13 2.09267 0.00000 -0.00001 -0.00002 -0.00003 2.09264 A14 2.09526 -0.00001 -0.00003 -0.00003 -0.00006 2.09520 A15 2.09524 0.00001 0.00004 0.00005 0.00009 2.09532 A16 2.09815 0.00000 -0.00002 0.00000 -0.00003 2.09812 A17 2.09229 -0.00001 -0.00002 -0.00004 -0.00006 2.09223 A18 2.09275 0.00001 0.00004 0.00004 0.00008 2.09283 A19 1.96575 -0.00006 -0.00012 -0.00056 -0.00068 1.96508 A20 1.97746 0.00002 0.00011 0.00013 0.00023 1.97769 A21 1.90104 0.00000 0.00028 -0.00018 0.00011 1.90114 A22 1.90197 0.00002 0.00005 0.00018 0.00024 1.90221 A23 1.91476 0.00005 -0.00026 0.00055 0.00029 1.91505 A24 1.79479 -0.00002 -0.00007 -0.00005 -0.00012 1.79467 A25 1.91795 0.00003 0.00032 -0.00002 0.00029 1.91824 A26 1.96197 0.00002 0.00023 -0.00008 0.00014 1.96211 A27 1.98121 -0.00006 -0.00036 0.00021 -0.00012 1.98110 A28 1.82792 0.00000 0.00000 0.00022 0.00023 1.82815 A29 1.89514 0.00000 -0.00020 -0.00005 -0.00026 1.89488 A30 1.87217 0.00001 0.00001 -0.00028 -0.00029 1.87188 A31 1.80174 0.00002 -0.00004 0.00005 0.00001 1.80175 A32 1.77629 -0.00002 0.00024 -0.00007 0.00022 1.77651 A33 1.91218 -0.00001 -0.00015 0.00016 0.00000 1.91218 A34 2.08377 0.00006 0.00021 0.00007 0.00031 2.08408 D1 0.01777 -0.00001 -0.00010 -0.00027 -0.00038 0.01740 D2 -3.09249 -0.00001 -0.00023 -0.00048 -0.00070 -3.09320 D3 -3.13253 -0.00001 -0.00010 -0.00029 -0.00039 -3.13292 D4 0.04039 -0.00002 -0.00022 -0.00049 -0.00071 0.03968 D5 -0.00408 0.00000 -0.00006 -0.00005 -0.00011 -0.00419 D6 3.13620 -0.00001 0.00002 -0.00025 -0.00023 3.13597 D7 -3.13698 0.00000 -0.00007 -0.00004 -0.00010 -3.13708 D8 0.00330 -0.00001 0.00002 -0.00024 -0.00022 0.00308 D9 -0.01615 0.00002 0.00025 0.00057 0.00081 -0.01534 D10 3.08606 0.00001 0.00043 0.00080 0.00123 3.08729 D11 3.09399 0.00002 0.00037 0.00076 0.00114 3.09513 D12 -0.08698 0.00002 0.00056 0.00100 0.00155 -0.08543 D13 1.69389 0.00001 0.00057 -0.00157 -0.00100 1.69288 D14 -0.33446 -0.00002 0.00022 -0.00178 -0.00156 -0.33602 D15 -2.46340 -0.00001 0.00029 -0.00150 -0.00121 -2.46461 D16 -1.41600 0.00000 0.00044 -0.00177 -0.00133 -1.41732 D17 2.83885 -0.00003 0.00009 -0.00198 -0.00188 2.83696 D18 0.70990 -0.00002 0.00016 -0.00170 -0.00153 0.70837 D19 0.00086 -0.00002 -0.00022 -0.00054 -0.00076 0.00010 D20 3.14062 -0.00002 -0.00035 -0.00064 -0.00099 3.13963 D21 -3.10075 -0.00001 -0.00041 -0.00078 -0.00120 -3.10195 D22 0.03901 -0.00002 -0.00054 -0.00088 -0.00143 0.03758 D23 1.28949 0.00001 -0.00048 -0.00013 -0.00061 1.28889 D24 -2.82478 0.00001 -0.00041 -0.00023 -0.00065 -2.82543 D25 -0.83886 -0.00001 -0.00026 -0.00033 -0.00060 -0.83946 D26 -1.89176 0.00001 -0.00029 0.00011 -0.00018 -1.89194 D27 0.27715 0.00000 -0.00023 0.00001 -0.00022 0.27694 D28 2.26307 -0.00001 -0.00008 -0.00009 -0.00017 2.26290 D29 0.01298 0.00001 0.00005 0.00022 0.00027 0.01325 D30 -3.13456 0.00001 0.00012 0.00016 0.00028 -3.13428 D31 -3.12678 0.00001 0.00018 0.00032 0.00050 -3.12628 D32 0.00886 0.00001 0.00025 0.00026 0.00051 0.00937 D33 -0.01140 0.00000 0.00009 0.00008 0.00017 -0.01123 D34 3.13151 0.00001 0.00001 0.00028 0.00029 3.13180 D35 3.13615 0.00001 0.00002 0.00014 0.00016 3.13631 D36 -0.00413 0.00001 -0.00006 0.00034 0.00028 -0.00385 D37 1.10423 0.00001 -0.00140 0.00085 -0.00054 1.10369 D38 -1.05474 0.00005 -0.00127 0.00131 0.00004 -1.05470 D39 -3.07651 0.00002 -0.00118 0.00089 -0.00029 -3.07680 D40 -2.39887 0.00000 -0.00126 0.00158 0.00031 -2.39856 D41 -0.41620 -0.00001 -0.00135 0.00174 0.00039 -0.41581 D42 -0.26032 0.00000 -0.00124 0.00166 0.00041 -0.25990 D43 1.72235 -0.00001 -0.00133 0.00182 0.00049 1.72285 D44 1.70619 0.00001 -0.00133 0.00175 0.00042 1.70660 D45 -2.59433 0.00000 -0.00142 0.00191 0.00049 -2.59384 D46 -0.46644 0.00003 0.00193 -0.00136 0.00056 -0.46588 D47 1.43240 0.00004 0.00194 -0.00128 0.00067 1.43307 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004250 0.001800 NO RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-3.872872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111945 -0.022732 -0.075920 2 6 0 2.489285 -0.114638 0.187884 3 6 0 3.245287 1.065986 0.325087 4 6 0 2.627616 2.314886 0.180396 5 6 0 1.262290 2.395686 -0.099858 6 6 0 0.504556 1.225367 -0.221042 7 1 0 0.516091 -0.928018 -0.175884 8 1 0 3.213465 3.227086 0.288653 9 1 0 0.786862 3.367608 -0.218417 10 1 0 -0.562501 1.288433 -0.430631 11 6 0 4.702368 0.966928 0.676618 12 1 0 5.322105 0.620356 -0.172662 13 1 0 5.124621 1.914284 1.068378 14 6 0 3.142922 -1.443312 0.280510 15 1 0 3.618690 -1.700236 -0.692281 16 1 0 2.417988 -2.258172 0.463197 17 16 0 4.420873 -1.542679 1.602677 18 8 0 5.514038 -2.274520 0.958124 19 8 0 4.853488 0.069602 1.783393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405384 0.000000 3 C 2.428428 1.408629 0.000000 4 C 2.797752 2.433471 1.400787 0.000000 5 C 2.423206 2.808922 2.425069 1.396133 0.000000 6 C 1.395612 2.429400 2.799154 2.419832 1.399461 7 H 1.088383 2.165043 3.416948 3.886117 3.407287 8 H 3.887238 3.420776 2.161641 1.089516 2.156212 9 H 3.408870 3.897354 3.411263 2.157696 1.088448 10 H 2.156095 3.415343 3.888424 3.406436 2.159926 11 C 3.799589 2.511251 1.502156 2.523454 3.805050 12 H 4.260091 2.948742 2.181631 3.202555 4.431614 13 H 4.600328 3.440464 2.191800 2.680304 4.063758 14 C 2.503988 1.483642 2.511781 3.794683 4.291779 15 H 3.078586 2.136438 2.970934 4.226701 4.762370 16 H 2.644539 2.162318 3.428341 4.586587 4.828154 17 S 4.009605 2.787826 3.133588 4.485473 5.327852 18 O 5.051556 3.795720 4.087414 5.477130 6.403712 19 O 4.179081 2.858155 2.388671 3.544772 4.674828 6 7 8 9 10 6 C 0.000000 7 H 2.153890 0.000000 8 H 3.406589 4.975592 0.000000 9 H 2.160764 4.304362 2.482996 0.000000 10 H 1.089273 2.478087 4.305074 2.487727 0.000000 11 C 4.300489 4.673596 2.734166 4.679267 5.389639 12 H 4.855632 5.049282 3.384408 5.302634 5.928024 13 H 4.845844 5.555666 2.446209 4.752278 5.914565 14 C 3.786077 2.715523 4.670938 5.380047 4.658145 15 H 4.298726 3.238689 5.040331 5.824675 5.146160 16 H 4.032921 2.407269 5.545386 5.896997 4.718119 17 S 5.130845 4.334561 5.092657 6.374429 6.081411 18 O 6.223709 5.298917 6.000708 7.454131 7.179666 19 O 4.926131 4.862821 3.859227 5.605492 5.976654 11 12 13 14 15 11 C 0.000000 12 H 1.107007 0.000000 13 H 1.108719 1.803727 0.000000 14 C 2.897936 3.035281 3.977602 0.000000 15 H 3.187791 2.925197 4.293309 1.112964 0.000000 16 H 3.957930 4.138132 5.010140 1.105848 1.757301 17 S 2.689787 2.939858 3.568099 1.841510 2.436218 18 O 3.353363 3.113811 4.208312 2.602357 2.577981 19 O 1.432823 2.085445 1.996901 2.733789 3.284207 16 17 18 19 16 H 0.000000 17 S 2.412861 0.000000 18 O 3.135403 1.464940 0.000000 19 O 3.618440 1.679066 2.571440 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 1.724885 -1.489812 -0.041146 2 6 0 0.605338 -0.665307 0.163578 3 6 0 0.779330 0.731247 0.223586 4 6 0 2.060217 1.284269 0.098287 5 6 0 3.168672 0.455785 -0.086450 6 6 0 2.998014 -0.931140 -0.162644 7 1 0 1.601582 -2.569725 -0.097379 8 1 0 2.192780 2.364762 0.143093 9 1 0 4.163390 0.888366 -0.176622 10 1 0 3.861617 -1.577057 -0.315932 11 6 0 -0.426513 1.614669 0.371849 12 1 0 -0.853875 1.583116 1.392549 13 1 0 -0.233745 2.670541 0.093944 14 6 0 -0.737681 -1.266455 0.353619 15 1 0 -0.970000 -1.339395 1.439619 16 1 0 -0.789966 -2.307415 -0.015934 17 16 0 -2.087459 -0.325088 -0.472872 18 8 0 -3.157527 -0.325006 0.527631 19 8 0 -1.418225 1.211090 -0.580314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255150 0.6885762 0.5673298 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 341.1020224489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000002 -0.000013 Ang= -0.01 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) = -0.789677211482E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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 -0.000022179 -0.000007291 -0.000008912 2 6 0.000062515 -0.000017282 0.000023243 3 6 -0.000080466 -0.000041328 -0.000040461 4 6 -0.000011799 0.000034601 -0.000006509 5 6 0.000011155 0.000015367 0.000000119 6 6 -0.000006472 -0.000025440 0.000006871 7 1 0.000004667 0.000005092 -0.000002669 8 1 -0.000005122 -0.000004910 0.000013179 9 1 0.000002011 -0.000004699 0.000002365 10 1 0.000007953 -0.000002347 -0.000005984 11 6 0.000061238 -0.000026198 0.000028316 12 1 -0.000003814 0.000001475 -0.000029876 13 1 0.000022860 0.000019045 0.000013624 14 6 0.000017264 0.000036988 -0.000006722 15 1 -0.000015631 0.000014957 0.000002013 16 1 -0.000020398 0.000005832 0.000010838 17 16 -0.000038376 -0.000023247 0.000014702 18 8 0.000023013 -0.000007490 -0.000006870 19 8 -0.000008418 0.000026874 -0.000007267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080466 RMS 0.000023605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068226 RMS 0.000014068 Search for a local minimum. Step number 14 out of a maximum of 111 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 8 9 10 11 12 13 14 DE= -4.21D-07 DEPred=-3.87D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.62D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00124 0.00853 0.00911 0.01471 0.01636 Eigenvalues --- 0.02035 0.02153 0.02156 0.02157 0.02162 Eigenvalues --- 0.02169 0.04024 0.04046 0.06144 0.06638 Eigenvalues --- 0.07064 0.09192 0.10845 0.11086 0.11392 Eigenvalues --- 0.12463 0.15989 0.15999 0.16002 0.16024 Eigenvalues --- 0.18774 0.21807 0.22000 0.22454 0.22749 Eigenvalues --- 0.24583 0.24657 0.27512 0.31098 0.32514 Eigenvalues --- 0.33674 0.33710 0.33720 0.33755 0.34149 Eigenvalues --- 0.36628 0.37280 0.37708 0.38886 0.42375 Eigenvalues --- 0.43248 0.45104 0.46393 0.46945 0.55817 Eigenvalues --- 0.77775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.20686957D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08893 -0.02227 -0.11791 0.04575 0.00551 Iteration 1 RMS(Cart)= 0.00047132 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65579 0.00001 0.00000 0.00003 0.00004 2.65583 R2 2.63733 -0.00002 0.00002 -0.00007 -0.00005 2.63728 R3 2.05675 -0.00001 0.00001 -0.00002 -0.00001 2.05673 R4 2.66192 -0.00003 -0.00002 -0.00009 -0.00011 2.66181 R5 2.80368 -0.00006 0.00004 -0.00019 -0.00015 2.80353 R6 2.64710 0.00003 0.00001 0.00004 0.00005 2.64715 R7 2.83866 0.00007 0.00006 0.00015 0.00021 2.83887 R8 2.63831 -0.00001 0.00002 -0.00004 -0.00002 2.63829 R9 2.05889 -0.00001 0.00001 -0.00002 -0.00002 2.05887 R10 2.64460 0.00002 0.00000 0.00004 0.00004 2.64464 R11 2.05687 -0.00001 0.00000 -0.00002 -0.00002 2.05685 R12 2.05843 -0.00001 -0.00001 -0.00002 -0.00003 2.05840 R13 2.09194 0.00002 0.00004 0.00002 0.00006 2.09200 R14 2.09517 0.00003 0.00003 0.00005 0.00008 2.09525 R15 2.70764 0.00000 0.00007 -0.00014 -0.00008 2.70757 R16 2.10320 -0.00001 -0.00001 -0.00003 -0.00004 2.10315 R17 2.08975 0.00001 -0.00004 0.00005 0.00001 2.08976 R18 3.47995 -0.00001 0.00001 -0.00004 -0.00003 3.47992 R19 2.76834 0.00002 0.00006 0.00004 0.00010 2.76844 R20 3.17297 0.00002 0.00013 -0.00003 0.00010 3.17307 A1 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09962 A2 2.09369 0.00000 0.00002 -0.00001 0.00001 2.09370 A3 2.08983 0.00000 -0.00001 0.00002 0.00000 2.08983 A4 2.08226 0.00001 0.00000 0.00001 0.00001 2.08227 A5 2.09677 -0.00003 0.00004 -0.00018 -0.00014 2.09663 A6 2.10373 0.00002 -0.00005 0.00017 0.00013 2.10387 A7 2.09502 0.00000 0.00002 0.00002 0.00004 2.09507 A8 2.08072 -0.00002 -0.00005 -0.00002 -0.00007 2.08065 A9 2.10677 0.00001 0.00004 -0.00001 0.00002 2.10679 A10 2.09850 -0.00001 -0.00001 -0.00003 -0.00004 2.09846 A11 2.09336 0.00000 0.00003 -0.00001 0.00002 2.09338 A12 2.09133 0.00001 -0.00002 0.00004 0.00002 2.09135 A13 2.09264 0.00000 0.00000 0.00000 0.00000 2.09265 A14 2.09520 0.00000 -0.00002 0.00001 -0.00001 2.09519 A15 2.09532 0.00000 0.00003 -0.00002 0.00001 2.09533 A16 2.09812 0.00000 0.00000 0.00001 0.00001 2.09813 A17 2.09223 0.00000 -0.00003 0.00000 -0.00003 2.09220 A18 2.09283 0.00000 0.00003 -0.00001 0.00002 2.09285 A19 1.96508 -0.00002 -0.00018 -0.00015 -0.00033 1.96475 A20 1.97769 0.00002 0.00008 0.00011 0.00019 1.97789 A21 1.90114 -0.00002 -0.00001 -0.00005 -0.00006 1.90108 A22 1.90221 0.00000 0.00002 0.00002 0.00004 1.90225 A23 1.91505 0.00002 0.00017 0.00007 0.00023 1.91529 A24 1.79467 0.00000 -0.00006 0.00002 -0.00004 1.79464 A25 1.91824 -0.00001 0.00007 -0.00012 -0.00005 1.91819 A26 1.96211 -0.00002 0.00000 -0.00022 -0.00021 1.96189 A27 1.98110 0.00001 -0.00017 0.00020 0.00004 1.98113 A28 1.82815 0.00001 0.00002 0.00012 0.00014 1.82829 A29 1.89488 0.00001 0.00011 0.00007 0.00018 1.89506 A30 1.87188 0.00000 -0.00002 -0.00004 -0.00006 1.87182 A31 1.80175 0.00001 0.00007 0.00004 0.00011 1.80187 A32 1.77651 -0.00002 0.00000 -0.00001 0.00000 1.77651 A33 1.91218 -0.00001 -0.00015 0.00003 -0.00012 1.91206 A34 2.08408 0.00001 0.00009 -0.00004 0.00006 2.08414 D1 0.01740 -0.00001 -0.00015 -0.00017 -0.00032 0.01707 D2 -3.09320 -0.00001 -0.00011 -0.00019 -0.00030 -3.09349 D3 -3.13292 -0.00001 -0.00018 -0.00015 -0.00033 -3.13324 D4 0.03968 -0.00001 -0.00014 -0.00016 -0.00030 0.03938 D5 -0.00419 0.00000 -0.00002 -0.00010 -0.00012 -0.00431 D6 3.13597 0.00000 -0.00008 -0.00006 -0.00014 3.13583 D7 -3.13708 0.00000 0.00001 -0.00013 -0.00012 -3.13720 D8 0.00308 0.00000 -0.00005 -0.00009 -0.00013 0.00294 D9 -0.01534 0.00001 0.00028 0.00035 0.00063 -0.01471 D10 3.08729 0.00001 0.00032 0.00028 0.00060 3.08789 D11 3.09513 0.00001 0.00024 0.00036 0.00060 3.09573 D12 -0.08543 0.00001 0.00029 0.00028 0.00057 -0.08486 D13 1.69288 -0.00001 0.00032 -0.00086 -0.00055 1.69233 D14 -0.33602 0.00000 0.00025 -0.00080 -0.00055 -0.33657 D15 -2.46461 0.00001 0.00040 -0.00073 -0.00033 -2.46494 D16 -1.41732 -0.00001 0.00035 -0.00087 -0.00052 -1.41784 D17 2.83696 0.00000 0.00029 -0.00081 -0.00053 2.83644 D18 0.70837 0.00001 0.00044 -0.00074 -0.00031 0.70807 D19 0.00010 -0.00001 -0.00024 -0.00026 -0.00050 -0.00040 D20 3.13963 -0.00001 -0.00027 -0.00040 -0.00067 3.13896 D21 -3.10195 -0.00001 -0.00028 -0.00018 -0.00046 -3.10241 D22 0.03758 -0.00001 -0.00031 -0.00032 -0.00063 0.03695 D23 1.28889 0.00000 -0.00029 -0.00004 -0.00033 1.28856 D24 -2.82543 0.00000 -0.00034 -0.00004 -0.00038 -2.82581 D25 -0.83946 0.00000 -0.00037 0.00001 -0.00036 -0.83982 D26 -1.89194 0.00000 -0.00024 -0.00012 -0.00036 -1.89229 D27 0.27694 0.00000 -0.00030 -0.00012 -0.00041 0.27652 D28 2.26290 0.00000 -0.00033 -0.00007 -0.00039 2.26251 D29 0.01325 0.00000 0.00007 -0.00002 0.00005 0.01330 D30 -3.13428 0.00000 0.00008 0.00000 0.00008 -3.13420 D31 -3.12628 0.00000 0.00010 0.00012 0.00022 -3.12606 D32 0.00937 0.00000 0.00011 0.00014 0.00025 0.00962 D33 -0.01123 0.00000 0.00006 0.00020 0.00026 -0.01097 D34 3.13180 0.00000 0.00012 0.00016 0.00028 3.13208 D35 3.13631 0.00000 0.00005 0.00018 0.00023 3.13653 D36 -0.00385 0.00000 0.00011 0.00014 0.00025 -0.00361 D37 1.10369 -0.00001 -0.00043 0.00029 -0.00014 1.10355 D38 -1.05470 0.00001 -0.00030 0.00046 0.00016 -1.05454 D39 -3.07680 0.00001 -0.00037 0.00040 0.00003 -3.07677 D40 -2.39856 0.00000 -0.00081 0.00080 -0.00001 -2.39857 D41 -0.41581 -0.00001 -0.00095 0.00085 -0.00011 -0.41592 D42 -0.25990 0.00000 -0.00075 0.00083 0.00008 -0.25983 D43 1.72285 -0.00001 -0.00089 0.00087 -0.00002 1.72283 D44 1.70660 0.00001 -0.00069 0.00098 0.00029 1.70689 D45 -2.59384 0.00001 -0.00083 0.00102 0.00019 -2.59364 D46 -0.46588 0.00000 0.00097 -0.00070 0.00027 -0.46561 D47 1.43307 0.00000 0.00100 -0.00065 0.00036 1.43343 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002069 0.001800 NO RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-7.122526D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112087 -0.022775 -0.076298 2 6 0 2.489384 -0.114590 0.187865 3 6 0 3.245278 1.066029 0.325097 4 6 0 2.627488 2.314950 0.180844 5 6 0 1.262208 2.395670 -0.099599 6 6 0 0.504638 1.225276 -0.221350 7 1 0 0.516349 -0.928092 -0.176595 8 1 0 3.213168 3.227170 0.289748 9 1 0 0.786689 3.367568 -0.217894 10 1 0 -0.562331 1.288253 -0.431344 11 6 0 4.702557 0.966934 0.676272 12 1 0 5.321770 0.620205 -0.173371 13 1 0 5.125181 1.914271 1.067795 14 6 0 3.142843 -1.443247 0.280758 15 1 0 3.618316 -1.700491 -0.692067 16 1 0 2.417672 -2.257802 0.463891 17 16 0 4.420852 -1.542516 1.602857 18 8 0 5.514003 -2.274669 0.958509 19 8 0 4.853837 0.069770 1.783106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405404 0.000000 3 C 2.428398 1.408570 0.000000 4 C 2.797770 2.433472 1.400812 0.000000 5 C 2.423212 2.808915 2.425052 1.396120 0.000000 6 C 1.395588 2.429386 2.799119 2.419842 1.399485 7 H 1.088376 2.165060 3.416909 3.886128 3.407290 8 H 3.887244 3.420760 2.161668 1.089508 2.156206 9 H 3.408864 3.897337 3.411242 2.157669 1.088438 10 H 2.156045 3.415312 3.888377 3.406439 2.159947 11 C 3.799653 2.511249 1.502268 2.523591 3.805163 12 H 4.259610 2.948359 2.181524 3.202621 4.431451 13 H 4.600654 3.440636 2.192065 2.680615 4.064125 14 C 2.503837 1.483566 2.511758 3.794683 4.291707 15 H 3.078163 2.136317 2.971097 4.226994 4.762436 16 H 2.644182 2.162103 3.428126 4.586305 4.827776 17 S 4.009626 2.787785 3.133554 4.485345 5.327730 18 O 5.051605 3.795807 4.087615 5.477347 6.403860 19 O 4.179311 2.858219 2.388679 3.544673 4.674846 6 7 8 9 10 6 C 0.000000 7 H 2.153865 0.000000 8 H 3.406601 4.975591 0.000000 9 H 2.160782 4.304356 2.482984 0.000000 10 H 1.089260 2.478030 4.305086 2.487763 0.000000 11 C 4.300580 4.673633 2.734291 4.679380 5.389723 12 H 4.855220 5.048693 3.384811 5.302540 5.927519 13 H 4.846238 5.555975 2.446396 4.752639 5.914990 14 C 3.785929 2.715333 4.670955 5.379968 4.657951 15 H 4.298451 3.237980 5.040828 5.824789 5.145715 16 H 4.032504 2.406945 5.545092 5.896585 4.717666 17 S 5.130803 4.334641 5.092412 6.374261 6.081394 18 O 6.223779 5.298895 6.000943 7.454278 7.179690 19 O 4.926314 4.863123 3.858897 5.605458 5.976903 11 12 13 14 15 11 C 0.000000 12 H 1.107040 0.000000 13 H 1.108760 1.803814 0.000000 14 C 2.897949 3.035093 3.977689 0.000000 15 H 3.187960 2.925138 4.293514 1.112941 0.000000 16 H 3.957869 4.137971 5.010139 1.105853 1.757378 17 S 2.689844 2.940069 3.568157 1.841496 2.436329 18 O 3.353519 3.114226 4.208366 2.602500 2.578316 19 O 1.432784 2.085603 1.996867 2.733820 3.284330 16 17 18 19 16 H 0.000000 17 S 2.412801 0.000000 18 O 3.135633 1.464995 0.000000 19 O 3.618400 1.679117 2.571415 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 1.724921 -1.489818 -0.040817 2 6 0 0.605341 -0.665250 0.163608 3 6 0 0.779355 0.731242 0.223598 4 6 0 2.060196 1.284328 0.097832 5 6 0 3.168643 0.455822 -0.086767 6 6 0 2.998021 -0.931161 -0.162413 7 1 0 1.601644 -2.569743 -0.096731 8 1 0 2.192678 2.364848 0.142005 9 1 0 4.163319 0.888410 -0.177227 10 1 0 3.861636 -1.577129 -0.315332 11 6 0 -0.426579 1.614650 0.372328 12 1 0 -0.853534 1.582541 1.393218 13 1 0 -0.234064 2.670711 0.094800 14 6 0 -0.737590 -1.266499 0.353354 15 1 0 -0.969860 -1.339920 1.439309 16 1 0 -0.789611 -2.307282 -0.016748 17 16 0 -2.087380 -0.325049 -0.472989 18 8 0 -3.157668 -0.325249 0.527359 19 8 0 -1.418330 1.211307 -0.579834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254627 0.6885799 0.5673182 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 341.1008931915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000000 -0.000010 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) = -0.789677978258E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 -0.000025579 0.000001186 -0.000005037 2 6 0.000021357 0.000013105 0.000004622 3 6 -0.000005123 0.000005927 0.000000331 4 6 -0.000007351 0.000014190 -0.000000007 5 6 0.000010487 0.000007497 -0.000000763 6 6 -0.000003108 -0.000012439 0.000002660 7 1 0.000002590 0.000001529 -0.000000164 8 1 0.000000824 -0.000004573 0.000000874 9 1 -0.000002893 -0.000001372 0.000001574 10 1 0.000000203 0.000003078 -0.000003235 11 6 0.000001280 -0.000009560 -0.000000306 12 1 0.000002360 -0.000000443 -0.000000999 13 1 -0.000000888 0.000001219 -0.000001393 14 6 0.000035160 -0.000003095 0.000003943 15 1 -0.000002714 0.000001900 0.000001054 16 1 -0.000012882 -0.000014508 0.000005239 17 16 0.000013589 -0.000030172 -0.000013731 18 8 -0.000023568 0.000016288 0.000011246 19 8 -0.000003744 0.000010244 -0.000005909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035160 RMS 0.000010443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030672 RMS 0.000005693 Search for a local minimum. Step number 15 out of a maximum of 111 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 8 9 10 11 12 13 14 15 DE= -7.67D-08 DEPred=-7.12D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.58D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00125 0.00828 0.00876 0.01435 0.01647 Eigenvalues --- 0.02011 0.02151 0.02155 0.02157 0.02161 Eigenvalues --- 0.02171 0.04037 0.04060 0.06130 0.06570 Eigenvalues --- 0.06956 0.08909 0.10766 0.11165 0.11409 Eigenvalues --- 0.12480 0.15997 0.16001 0.16008 0.16121 Eigenvalues --- 0.18565 0.21793 0.22000 0.22451 0.22850 Eigenvalues --- 0.24306 0.24603 0.27684 0.31502 0.33456 Eigenvalues --- 0.33592 0.33715 0.33744 0.33780 0.34622 Eigenvalues --- 0.37259 0.37321 0.37692 0.39111 0.42272 Eigenvalues --- 0.44009 0.44705 0.46325 0.47732 0.55963 Eigenvalues --- 0.79927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.54872967D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03203 0.00419 -0.05991 0.01519 0.00849 Iteration 1 RMS(Cart)= 0.00009450 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65583 0.00002 0.00000 0.00004 0.00005 2.65588 R2 2.63728 0.00000 0.00000 -0.00001 -0.00001 2.63727 R3 2.05673 0.00000 -0.00001 -0.00001 -0.00001 2.05672 R4 2.66181 0.00000 -0.00001 -0.00001 -0.00002 2.66179 R5 2.80353 0.00002 0.00003 0.00003 0.00007 2.80360 R6 2.64715 0.00001 -0.00001 0.00003 0.00002 2.64717 R7 2.83887 0.00000 0.00001 0.00000 0.00001 2.83888 R8 2.63829 0.00000 0.00000 -0.00001 -0.00001 2.63828 R9 2.05887 0.00000 -0.00001 -0.00001 -0.00001 2.05886 R10 2.64464 0.00001 0.00000 0.00002 0.00003 2.64467 R11 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R13 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R14 2.09525 0.00000 0.00002 -0.00001 0.00001 2.09526 R15 2.70757 0.00000 -0.00005 0.00003 -0.00002 2.70754 R16 2.10315 0.00000 0.00000 0.00000 -0.00001 2.10315 R17 2.08976 0.00002 0.00003 0.00004 0.00007 2.08982 R18 3.47992 -0.00001 -0.00005 -0.00002 -0.00007 3.47985 R19 2.76844 -0.00003 -0.00002 -0.00001 -0.00004 2.76840 R20 3.17307 0.00001 0.00008 -0.00002 0.00006 3.17313 A1 2.09962 0.00000 -0.00001 0.00000 -0.00001 2.09961 A2 2.09370 0.00000 0.00001 -0.00001 0.00000 2.09370 A3 2.08983 0.00000 0.00000 0.00001 0.00001 2.08985 A4 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08225 A5 2.09663 0.00000 0.00002 -0.00003 -0.00001 2.09662 A6 2.10387 0.00001 -0.00002 0.00004 0.00003 2.10389 A7 2.09507 0.00001 0.00001 0.00002 0.00003 2.09510 A8 2.08065 -0.00001 -0.00005 -0.00003 -0.00008 2.08058 A9 2.10679 0.00001 0.00004 0.00001 0.00004 2.10684 A10 2.09846 0.00000 -0.00001 -0.00001 -0.00002 2.09844 A11 2.09338 0.00000 0.00001 -0.00002 -0.00001 2.09337 A12 2.09135 0.00000 0.00001 0.00003 0.00003 2.09138 A13 2.09265 0.00000 0.00000 0.00000 0.00001 2.09265 A14 2.09519 0.00000 -0.00001 0.00002 0.00002 2.09521 A15 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A16 2.09813 0.00000 0.00001 0.00001 0.00001 2.09814 A17 2.09220 0.00000 -0.00001 0.00002 0.00001 2.09221 A18 2.09285 0.00000 0.00000 -0.00003 -0.00003 2.09283 A19 1.96475 0.00000 -0.00004 0.00004 -0.00001 1.96474 A20 1.97789 0.00000 0.00001 -0.00002 -0.00001 1.97788 A21 1.90108 0.00000 -0.00002 -0.00001 -0.00003 1.90104 A22 1.90225 0.00000 0.00000 0.00000 0.00000 1.90224 A23 1.91529 0.00000 0.00006 -0.00002 0.00005 1.91533 A24 1.79464 0.00000 0.00000 0.00001 0.00001 1.79465 A25 1.91819 0.00000 -0.00002 -0.00001 -0.00003 1.91816 A26 1.96189 0.00000 -0.00001 -0.00003 -0.00004 1.96185 A27 1.98113 0.00000 -0.00004 0.00007 0.00003 1.98116 A28 1.82829 0.00000 0.00000 0.00002 0.00002 1.82830 A29 1.89506 0.00000 0.00007 -0.00002 0.00006 1.89511 A30 1.87182 0.00000 0.00001 -0.00004 -0.00003 1.87179 A31 1.80187 0.00000 0.00006 -0.00006 0.00000 1.80187 A32 1.77651 -0.00001 -0.00004 -0.00003 -0.00006 1.77645 A33 1.91206 0.00000 -0.00002 -0.00002 -0.00004 1.91201 A34 2.08414 0.00001 0.00001 -0.00001 0.00000 2.08414 D1 0.01707 0.00000 -0.00003 -0.00004 -0.00007 0.01700 D2 -3.09349 0.00000 -0.00004 0.00000 -0.00004 -3.09353 D3 -3.13324 0.00000 -0.00002 -0.00006 -0.00009 -3.13333 D4 0.03938 0.00000 -0.00004 -0.00002 -0.00006 0.03932 D5 -0.00431 0.00000 -0.00001 -0.00003 -0.00004 -0.00435 D6 3.13583 0.00000 -0.00002 -0.00005 -0.00007 3.13576 D7 -3.13720 0.00000 -0.00001 -0.00001 -0.00002 -3.13722 D8 0.00294 0.00000 -0.00003 -0.00003 -0.00005 0.00289 D9 -0.01471 0.00000 0.00005 0.00009 0.00014 -0.01457 D10 3.08789 0.00000 0.00001 0.00011 0.00012 3.08801 D11 3.09573 0.00000 0.00006 0.00005 0.00011 3.09583 D12 -0.08486 0.00000 0.00003 0.00006 0.00009 -0.08477 D13 1.69233 0.00000 0.00013 -0.00026 -0.00013 1.69221 D14 -0.33657 0.00000 0.00016 -0.00026 -0.00010 -0.33667 D15 -2.46494 0.00000 0.00018 -0.00024 -0.00006 -2.46500 D16 -1.41784 0.00000 0.00012 -0.00021 -0.00009 -1.41794 D17 2.83644 0.00000 0.00014 -0.00021 -0.00007 2.83637 D18 0.70807 0.00000 0.00017 -0.00019 -0.00002 0.70804 D19 -0.00040 0.00000 -0.00004 -0.00007 -0.00011 -0.00051 D20 3.13896 0.00000 -0.00005 -0.00005 -0.00010 3.13886 D21 -3.10241 0.00000 0.00000 -0.00009 -0.00009 -3.10250 D22 0.03695 0.00000 -0.00001 -0.00007 -0.00008 0.03687 D23 1.28856 0.00000 -0.00009 0.00000 -0.00009 1.28847 D24 -2.82581 0.00000 -0.00012 0.00001 -0.00011 -2.82592 D25 -0.83982 0.00000 -0.00013 0.00001 -0.00012 -0.83994 D26 -1.89229 0.00000 -0.00013 0.00002 -0.00011 -1.89240 D27 0.27652 0.00000 -0.00016 0.00003 -0.00013 0.27639 D28 2.26251 0.00000 -0.00016 0.00002 -0.00014 2.26237 D29 0.01330 0.00000 0.00001 0.00000 0.00000 0.01330 D30 -3.13420 0.00000 0.00000 0.00000 0.00000 -3.13420 D31 -3.12606 0.00000 0.00002 -0.00002 0.00000 -3.12607 D32 0.00962 0.00000 0.00001 -0.00002 -0.00001 0.00961 D33 -0.01097 0.00000 0.00002 0.00005 0.00007 -0.01090 D34 3.13208 0.00000 0.00003 0.00007 0.00010 3.13218 D35 3.13653 0.00000 0.00003 0.00005 0.00008 3.13661 D36 -0.00361 0.00000 0.00004 0.00007 0.00011 -0.00350 D37 1.10355 0.00001 0.00002 0.00015 0.00017 1.10372 D38 -1.05454 0.00000 0.00005 0.00012 0.00017 -1.05436 D39 -3.07677 0.00000 0.00002 0.00013 0.00015 -3.07662 D40 -2.39857 0.00000 -0.00021 0.00032 0.00011 -2.39847 D41 -0.41592 0.00000 -0.00023 0.00027 0.00004 -0.41588 D42 -0.25983 0.00000 -0.00021 0.00034 0.00013 -0.25970 D43 1.72283 0.00000 -0.00023 0.00029 0.00006 1.72288 D44 1.70689 0.00000 -0.00018 0.00034 0.00016 1.70705 D45 -2.59364 0.00000 -0.00020 0.00029 0.00009 -2.59356 D46 -0.46561 0.00000 0.00015 -0.00024 -0.00009 -0.46570 D47 1.43343 0.00000 0.00019 -0.00033 -0.00014 1.43330 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000340 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-6.973771D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4054 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4836 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,11) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.107 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1088 -DE/DX = 0.0 ! ! R15 R(11,19) 1.4328 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1129 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1059 -DE/DX = 0.0 ! ! R18 R(14,17) 1.8415 -DE/DX = 0.0 ! ! R19 R(17,18) 1.465 -DE/DX = 0.0 ! ! R20 R(17,19) 1.6791 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2994 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9601 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7386 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3052 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.128 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.5426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0385 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.2127 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.7104 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2328 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.9417 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.8254 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.8998 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0456 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.0537 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2141 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.8742 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.9116 -DE/DX = 0.0 ! ! A19 A(3,11,12) 112.5717 -DE/DX = 0.0 ! ! A20 A(3,11,13) 113.3245 -DE/DX = 0.0 ! ! A21 A(3,11,19) 108.9238 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.9908 -DE/DX = 0.0 ! ! A23 A(12,11,19) 109.7378 -DE/DX = 0.0 ! ! A24 A(13,11,19) 102.825 -DE/DX = 0.0 ! ! A25 A(2,14,15) 109.9042 -DE/DX = 0.0 ! ! A26 A(2,14,16) 112.4083 -DE/DX = 0.0 ! ! A27 A(2,14,17) 113.5105 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.7531 -DE/DX = 0.0 ! ! A29 A(15,14,17) 108.5787 -DE/DX = 0.0 ! ! A30 A(16,14,17) 107.2474 -DE/DX = 0.0 ! ! A31 A(14,17,18) 103.2394 -DE/DX = 0.0 ! ! A32 A(14,17,19) 101.7867 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5527 -DE/DX = 0.0 ! ! A34 A(11,19,17) 119.4125 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.9782 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -177.2441 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5216 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 2.2561 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2471 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6697 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7484 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1685 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8428 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 176.9231 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 177.372 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) -4.8621 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 96.9636 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -19.2841 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) -141.2307 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -81.2365 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 162.5158 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) 40.5691 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.023 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.8491 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -177.7549 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 2.1172 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 73.8291 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -161.907 -DE/DX = 0.0 ! ! D25 D(2,3,11,19) -48.1182 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -108.4204 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 15.8435 -DE/DX = 0.0 ! ! D28 D(4,3,11,19) 129.6322 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.762 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.5764 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.1103 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.5513 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.6283 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.4549 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7101 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.2067 -DE/DX = 0.0 ! ! D37 D(3,11,19,17) 63.2288 -DE/DX = 0.0 ! ! D38 D(12,11,19,17) -60.4205 -DE/DX = 0.0 ! ! D39 D(13,11,19,17) -176.2858 -DE/DX = 0.0 ! ! D40 D(2,14,17,18) -137.4281 -DE/DX = 0.0 ! ! D41 D(2,14,17,19) -23.8305 -DE/DX = 0.0 ! ! D42 D(15,14,17,18) -14.887 -DE/DX = 0.0 ! ! D43 D(15,14,17,19) 98.7107 -DE/DX = 0.0 ! ! D44 D(16,14,17,18) 97.7975 -DE/DX = 0.0 ! ! D45 D(16,14,17,19) -148.6049 -DE/DX = 0.0 ! ! D46 D(14,17,19,11) -26.6773 -DE/DX = 0.0 ! ! D47 D(18,17,19,11) 82.1295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112087 -0.022775 -0.076298 2 6 0 2.489384 -0.114590 0.187865 3 6 0 3.245278 1.066029 0.325097 4 6 0 2.627488 2.314950 0.180844 5 6 0 1.262208 2.395670 -0.099599 6 6 0 0.504638 1.225276 -0.221350 7 1 0 0.516349 -0.928092 -0.176595 8 1 0 3.213168 3.227170 0.289748 9 1 0 0.786689 3.367568 -0.217894 10 1 0 -0.562331 1.288253 -0.431344 11 6 0 4.702557 0.966934 0.676272 12 1 0 5.321770 0.620205 -0.173371 13 1 0 5.125181 1.914271 1.067795 14 6 0 3.142843 -1.443247 0.280758 15 1 0 3.618316 -1.700491 -0.692067 16 1 0 2.417672 -2.257802 0.463891 17 16 0 4.420852 -1.542516 1.602857 18 8 0 5.514003 -2.274669 0.958509 19 8 0 4.853837 0.069770 1.783106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405404 0.000000 3 C 2.428398 1.408570 0.000000 4 C 2.797770 2.433472 1.400812 0.000000 5 C 2.423212 2.808915 2.425052 1.396120 0.000000 6 C 1.395588 2.429386 2.799119 2.419842 1.399485 7 H 1.088376 2.165060 3.416909 3.886128 3.407290 8 H 3.887244 3.420760 2.161668 1.089508 2.156206 9 H 3.408864 3.897337 3.411242 2.157669 1.088438 10 H 2.156045 3.415312 3.888377 3.406439 2.159947 11 C 3.799653 2.511249 1.502268 2.523591 3.805163 12 H 4.259610 2.948359 2.181524 3.202621 4.431451 13 H 4.600654 3.440636 2.192065 2.680615 4.064125 14 C 2.503837 1.483566 2.511758 3.794683 4.291707 15 H 3.078163 2.136317 2.971097 4.226994 4.762436 16 H 2.644182 2.162103 3.428126 4.586305 4.827776 17 S 4.009626 2.787785 3.133554 4.485345 5.327730 18 O 5.051605 3.795807 4.087615 5.477347 6.403860 19 O 4.179311 2.858219 2.388679 3.544673 4.674846 6 7 8 9 10 6 C 0.000000 7 H 2.153865 0.000000 8 H 3.406601 4.975591 0.000000 9 H 2.160782 4.304356 2.482984 0.000000 10 H 1.089260 2.478030 4.305086 2.487763 0.000000 11 C 4.300580 4.673633 2.734291 4.679380 5.389723 12 H 4.855220 5.048693 3.384811 5.302540 5.927519 13 H 4.846238 5.555975 2.446396 4.752639 5.914990 14 C 3.785929 2.715333 4.670955 5.379968 4.657951 15 H 4.298451 3.237980 5.040828 5.824789 5.145715 16 H 4.032504 2.406945 5.545092 5.896585 4.717666 17 S 5.130803 4.334641 5.092412 6.374261 6.081394 18 O 6.223779 5.298895 6.000943 7.454278 7.179690 19 O 4.926314 4.863123 3.858897 5.605458 5.976903 11 12 13 14 15 11 C 0.000000 12 H 1.107040 0.000000 13 H 1.108760 1.803814 0.000000 14 C 2.897949 3.035093 3.977689 0.000000 15 H 3.187960 2.925138 4.293514 1.112941 0.000000 16 H 3.957869 4.137971 5.010139 1.105853 1.757378 17 S 2.689844 2.940069 3.568157 1.841496 2.436329 18 O 3.353519 3.114226 4.208366 2.602500 2.578316 19 O 1.432784 2.085603 1.996867 2.733820 3.284330 16 17 18 19 16 H 0.000000 17 S 2.412801 0.000000 18 O 3.135633 1.464995 0.000000 19 O 3.618400 1.679117 2.571415 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 1.724921 -1.489818 -0.040817 2 6 0 0.605341 -0.665250 0.163608 3 6 0 0.779355 0.731242 0.223598 4 6 0 2.060196 1.284328 0.097832 5 6 0 3.168643 0.455822 -0.086767 6 6 0 2.998021 -0.931161 -0.162413 7 1 0 1.601644 -2.569743 -0.096731 8 1 0 2.192678 2.364848 0.142005 9 1 0 4.163319 0.888410 -0.177227 10 1 0 3.861636 -1.577129 -0.315332 11 6 0 -0.426579 1.614650 0.372328 12 1 0 -0.853534 1.582541 1.393218 13 1 0 -0.234064 2.670711 0.094800 14 6 0 -0.737590 -1.266499 0.353354 15 1 0 -0.969860 -1.339920 1.439309 16 1 0 -0.789611 -2.307282 -0.016748 17 16 0 -2.087380 -0.325049 -0.472989 18 8 0 -3.157668 -0.325249 0.527359 19 8 0 -1.418330 1.211307 -0.579834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254627 0.6885799 0.5673182 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98289 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60932 -0.58626 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13385 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98289 1 1 C 1S 0.05811 0.32382 -0.18360 0.18939 0.29218 2 1PX -0.02542 0.00043 -0.03877 -0.16878 0.10614 3 1PY 0.02357 0.12509 -0.04904 -0.00472 0.00591 4 1PZ 0.00426 0.00908 -0.00016 0.02322 -0.01415 5 2 C 1S 0.15802 0.36639 -0.05449 0.40560 -0.04520 6 1PX -0.04853 0.09682 -0.08978 -0.10183 0.07738 7 1PY 0.02178 0.06030 0.05206 -0.11163 -0.16549 8 1PZ 0.00247 -0.00854 0.00770 0.01290 -0.02785 9 3 C 1S 0.13614 0.38615 0.06608 -0.01066 -0.39829 10 1PX -0.04637 0.06549 -0.14799 -0.11090 0.00912 11 1PY -0.02673 -0.06332 0.06626 -0.16873 -0.10196 12 1PZ -0.00316 -0.01562 0.00182 0.01145 -0.01945 13 4 C 1S 0.04610 0.33291 -0.10997 -0.30105 -0.25343 14 1PX -0.02294 -0.03504 -0.06220 -0.06712 0.15213 15 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 16 1PZ 0.00045 -0.00344 0.00728 0.01175 -0.02352 17 5 C 1S 0.02687 0.30639 -0.20258 -0.33286 0.12032 18 1PX -0.01673 -0.11472 0.04469 0.04997 0.05323 19 1PY -0.00481 -0.04468 0.04223 -0.01894 -0.15163 20 1PZ 0.00146 0.01055 -0.00319 -0.00641 -0.01723 21 6 C 1S 0.02882 0.30697 -0.21951 -0.15107 0.36050 22 1PX -0.01699 -0.09889 0.04656 -0.06040 -0.04432 23 1PY 0.00712 0.06950 -0.03945 -0.11449 -0.02417 24 1PZ 0.00255 0.01734 -0.00894 0.00022 0.00383 25 7 H 1S 0.01996 0.09408 -0.05955 0.10088 0.12473 26 8 H 1S 0.01369 0.09940 -0.02194 -0.12623 -0.12388 27 9 H 1S 0.00539 0.08615 -0.06561 -0.13328 0.04944 28 10 H 1S 0.00604 0.08676 -0.07201 -0.05852 0.15376 29 11 C 1S 0.16114 0.18106 0.35701 -0.09939 -0.26653 30 1PX -0.04583 0.04945 -0.10911 0.02861 -0.18794 31 1PY -0.07159 -0.04998 -0.06429 -0.03239 0.00293 32 1PZ -0.03867 -0.02529 -0.10940 0.04077 -0.06855 33 12 H 1S 0.07073 0.06272 0.13006 -0.02907 -0.11224 34 13 H 1S 0.04343 0.06846 0.13035 -0.06313 -0.12688 35 14 C 1S 0.23190 0.08727 -0.01230 0.44146 -0.02780 36 1PX -0.04990 0.09983 0.01380 0.11243 -0.00167 37 1PY 0.07260 0.02397 0.02892 0.01409 -0.02587 38 1PZ -0.02521 -0.00378 -0.00257 -0.01310 -0.01613 39 15 H 1S 0.09760 0.02875 -0.01010 0.17638 -0.02081 40 16 H 1S 0.07888 0.03201 -0.02009 0.19529 0.00354 41 17 S 1S 0.57417 -0.15251 -0.08848 0.02182 0.06608 42 1PX -0.05118 0.11357 0.18566 0.14057 0.07117 43 1PY 0.06733 0.00453 0.12776 -0.09945 0.12193 44 1PZ 0.23572 -0.07904 -0.09890 -0.00696 -0.05454 45 1D 0 -0.00366 -0.00591 -0.01743 -0.00588 -0.01521 46 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 47 1D-1 -0.00691 0.00252 0.00421 -0.00691 -0.00313 48 1D+2 0.02411 -0.01125 -0.02690 -0.00096 -0.02388 49 1D-2 0.00738 -0.00014 0.01541 -0.01637 0.01550 50 18 O 1S 0.47020 -0.24422 -0.33625 -0.18700 -0.13309 51 1PX 0.21759 -0.08185 -0.08830 -0.02089 -0.01676 52 1PY 0.00876 0.00106 0.02104 -0.02019 0.02143 53 1PZ -0.16646 0.07857 0.09286 0.04593 0.01482 54 19 O 1S 0.32458 0.07902 0.59710 -0.20640 0.41891 55 1PX 0.00072 0.07350 0.13746 -0.01270 -0.07840 56 1PY -0.12127 0.02230 -0.00705 -0.02889 -0.08758 57 1PZ 0.09594 0.03304 0.14160 -0.03827 -0.01342 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 1 1 C 1S 0.32381 -0.12603 -0.09547 0.30203 0.15641 2 1PX 0.07454 0.14317 0.21460 0.09918 -0.21977 3 1PY -0.00019 -0.05844 0.04703 -0.17916 0.00724 4 1PZ -0.00822 -0.02001 -0.03030 -0.02776 0.02227 5 2 C 1S 0.03800 -0.19599 -0.10116 -0.27451 0.12798 6 1PX 0.16201 -0.19740 -0.00126 0.07480 0.12840 7 1PY -0.00852 -0.07624 0.25821 -0.21604 -0.11419 8 1PZ -0.01761 0.03067 -0.00462 -0.03357 -0.04566 9 3 C 1S 0.05676 -0.17348 0.25408 -0.09603 -0.17861 10 1PX -0.13362 -0.18468 -0.06770 0.15520 -0.13895 11 1PY 0.02208 0.13585 -0.00421 0.31348 -0.07396 12 1PZ 0.01781 0.03736 0.02035 -0.00034 0.03972 13 4 C 1S -0.28704 -0.14612 -0.15194 0.30062 -0.08860 14 1PX -0.13718 0.12518 -0.20321 -0.07308 0.25778 15 1PY 0.02350 0.02717 -0.04595 0.17447 -0.01065 16 1PZ 0.01763 -0.01253 0.02569 0.01942 -0.02299 17 5 C 1S -0.28157 0.24814 -0.14403 -0.21352 0.20147 18 1PX 0.03766 0.12612 0.02551 -0.12819 0.07098 19 1PY -0.14868 -0.12471 -0.20585 0.14114 0.16124 20 1PZ -0.01417 -0.02348 -0.01598 0.02449 0.00487 21 6 C 1S 0.17637 0.28050 0.23756 -0.01774 -0.21939 22 1PX -0.10662 0.14616 0.04372 -0.16228 -0.08418 23 1PY -0.16705 0.07094 -0.06230 -0.24045 0.11835 24 1PZ 0.00227 -0.01265 -0.01123 0.00255 0.01729 25 7 H 1S 0.14144 -0.02962 -0.08503 0.23685 0.07995 26 8 H 1S -0.12456 -0.03934 -0.11002 0.23385 -0.02780 27 9 H 1S -0.13970 0.15051 -0.09797 -0.13266 0.17187 28 10 H 1S 0.08699 0.16957 0.14884 0.00053 -0.18704 29 11 C 1S 0.31060 0.33303 -0.01347 0.07124 0.21297 30 1PX -0.00172 -0.02237 0.18109 0.04605 -0.06375 31 1PY 0.03847 0.07003 -0.11173 0.11506 0.06734 32 1PZ 0.00346 0.05451 0.10449 0.03118 0.19298 33 12 H 1S 0.13599 0.17823 0.01077 0.03742 0.21803 34 13 H 1S 0.15130 0.17104 -0.06169 0.10109 0.10232 35 14 C 1S -0.28666 0.31370 -0.14190 0.07447 -0.24168 36 1PX 0.05837 -0.08873 -0.15000 -0.15343 0.05040 37 1PY -0.01343 -0.04470 0.14044 -0.10898 0.12970 38 1PZ 0.02106 0.02320 -0.06149 -0.02969 -0.11075 39 15 H 1S -0.11916 0.16348 -0.08567 0.03906 -0.18524 40 16 H 1S -0.12405 0.16192 -0.12586 0.10704 -0.16385 41 17 S 1S -0.20949 0.00602 0.35368 0.19687 0.25821 42 1PX -0.19605 0.07568 0.12615 0.06249 -0.00119 43 1PY -0.01407 -0.17737 0.06909 -0.03579 0.08575 44 1PZ 0.04184 0.06670 -0.04773 -0.01062 -0.03126 45 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 46 1D+1 -0.03286 0.02205 0.01751 0.01247 -0.00231 47 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 48 1D+2 0.02438 0.01441 -0.01970 -0.01308 -0.00416 49 1D-2 0.00108 -0.02689 0.01248 -0.00624 0.01045 50 18 O 1S 0.31409 -0.07830 -0.33255 -0.20444 -0.23219 51 1PX -0.00809 0.01852 0.07707 0.05531 0.09312 52 1PY 0.00212 -0.04314 0.02072 -0.01353 0.04740 53 1PZ -0.02554 0.02752 -0.05328 -0.03203 -0.10493 54 19 O 1S -0.08163 -0.24096 -0.18906 -0.03716 -0.21666 55 1PX 0.12561 0.14564 -0.12041 -0.04654 -0.07205 56 1PY 0.17253 0.12115 -0.27940 -0.04140 -0.12831 57 1PZ 0.09064 0.11303 -0.06062 -0.01225 0.11146 11 12 13 14 15 O O O O O Eigenvalues -- -0.65333 -0.62093 -0.60932 -0.58626 -0.56340 1 1 C 1S 0.02850 0.07716 0.02631 -0.15242 0.04470 2 1PX -0.04229 0.01739 0.28548 -0.02475 -0.05351 3 1PY -0.25418 -0.16370 -0.03824 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0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.49436 52 1PY 0.00000 1.70008 53 1PZ 0.00000 0.00000 1.62408 54 19 O 1S 0.00000 0.00000 0.00000 1.86897 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59190 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50865 57 1PZ 0.00000 1.58926 Gross orbital populations: 1 1 1 C 1S 1.10880 2 1PX 0.98438 3 1PY 1.07204 4 1PZ 1.04234 5 2 C 1S 1.07995 6 1PX 0.91870 7 1PY 0.94565 8 1PZ 0.95999 9 3 C 1S 1.10263 10 1PX 0.97785 11 1PY 0.98107 12 1PZ 1.03891 13 4 C 1S 1.10613 14 1PX 0.96976 15 1PY 1.06337 16 1PZ 0.98584 17 5 C 1S 1.10530 18 1PX 1.05163 19 1PY 0.99162 20 1PZ 1.01818 21 6 C 1S 1.10525 22 1PX 1.02441 23 1PY 1.00302 24 1PZ 0.97848 25 7 H 1S 0.84641 26 8 H 1S 0.85110 27 9 H 1S 0.84914 28 10 H 1S 0.85412 29 11 C 1S 1.09791 30 1PX 0.88606 31 1PY 1.04864 32 1PZ 0.98813 33 12 H 1S 0.86160 34 13 H 1S 0.84541 35 14 C 1S 1.13562 36 1PX 1.09588 37 1PY 1.17208 38 1PZ 1.20834 39 15 H 1S 0.79084 40 16 H 1S 0.81137 41 17 S 1S 1.83801 42 1PX 0.77485 43 1PY 0.76269 44 1PZ 1.04890 45 1D 0 0.08567 46 1D+1 0.07034 47 1D-1 0.03364 48 1D+2 0.06082 49 1D-2 0.10477 50 18 O 1S 1.88508 51 1PX 1.49436 52 1PY 1.70008 53 1PZ 1.62408 54 19 O 1S 1.86897 55 1PX 1.59190 56 1PY 1.50865 57 1PZ 1.58926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207572 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.904290 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100459 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125098 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166733 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846407 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851096 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849140 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854124 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020733 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845412 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611916 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.790844 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811368 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779686 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703591 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.558778 Mulliken charges: 1 1 C -0.207572 2 C 0.095710 3 C -0.100459 4 C -0.125098 5 C -0.166733 6 C -0.111157 7 H 0.153593 8 H 0.148904 9 H 0.150860 10 H 0.145876 11 C -0.020733 12 H 0.138403 13 H 0.154588 14 C -0.611916 15 H 0.209156 16 H 0.188632 17 S 1.220314 18 O -0.703591 19 O -0.558778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053979 2 C 0.095710 3 C -0.100459 4 C 0.023807 5 C -0.015872 6 C 0.034719 11 C 0.272258 14 C -0.214128 17 S 1.220314 18 O -0.703591 19 O -0.558778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9711 Y= -0.9218 Z= -0.8326 Tot= 4.1609 N-N= 3.411008931915D+02 E-N=-6.104192361626D+02 KE=-3.436850501866D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160745 -0.937700 2 O -1.111256 -1.081546 3 O -1.070999 -0.934223 4 O -1.003815 -0.991755 5 O -0.982886 -0.937138 6 O -0.916733 -0.877249 7 O -0.870014 -0.845275 8 O -0.806941 -0.725391 9 O -0.787871 -0.763323 10 O -0.716403 -0.688454 11 O -0.653326 -0.584971 12 O -0.620933 -0.557311 13 O -0.609321 -0.553369 14 O -0.586255 -0.580620 15 O -0.563397 -0.506710 16 O -0.544229 -0.498994 17 O -0.535613 -0.487277 18 O -0.528067 -0.496005 19 O -0.518418 -0.443238 20 O -0.494421 -0.437661 21 O -0.475219 -0.434419 22 O -0.468361 -0.425726 23 O -0.454666 -0.354936 24 O -0.449176 -0.417596 25 O -0.406902 -0.288815 26 O -0.399300 -0.284460 27 O -0.365654 -0.389259 28 O -0.358152 -0.384328 29 O -0.326917 -0.276504 30 V -0.004164 -0.254682 31 V -0.001280 -0.276125 32 V 0.010788 -0.144373 33 V 0.030057 -0.154901 34 V 0.044742 -0.118386 35 V 0.083888 -0.235326 36 V 0.111881 -0.148575 37 V 0.123870 -0.198480 38 V 0.133846 -0.196884 39 V 0.157420 -0.230074 40 V 0.164695 -0.216534 41 V 0.169259 -0.171499 42 V 0.174057 -0.205549 43 V 0.176352 -0.223961 44 V 0.182998 -0.226152 45 V 0.190640 -0.240627 46 V 0.195708 -0.245614 47 V 0.199524 -0.257189 48 V 0.204692 -0.250309 49 V 0.207678 -0.124562 50 V 0.209735 -0.209421 51 V 0.213650 -0.151726 52 V 0.215525 -0.228905 53 V 0.218248 -0.228653 54 V 0.221875 -0.191959 55 V 0.229596 -0.122935 56 V 0.233613 -0.106225 57 V 0.265481 -0.030363 Total kinetic energy from orbitals=-3.436850501866D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C8H8O2S1|JH6215|15-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,1.1120870088,-0.0227750396,-0.07 62975079|C,2.4893843958,-0.1145902814,0.1878653787|C,3.2452775967,1.06 60293743,0.3250968935|C,2.6274876291,2.314949545,0.1808437922|C,1.2622 081105,2.3956700858,-0.0995993592|C,0.5046382953,1.2252763226,-0.22135 02904|H,0.5163485988,-0.9280917922,-0.1765950806|H,3.2131675176,3.2271 696717,0.2897481558|H,0.7866893492,3.3675676307,-0.2178941876|H,-0.562 3314138,1.2882531971,-0.4313437307|C,4.7025573131,0.9669338066,0.67627 20149|H,5.3217695153,0.6202053805,-0.173371233|H,5.1251806456,1.914270 6391,1.0677948658|C,3.1428434515,-1.4432471316,0.2807580587|H,3.618315 8569,-1.7004914264,-0.6920674198|H,2.4176723861,-2.2578017664,0.463890 7485|S,4.4208523353,-1.5425164868,1.6028569812|O,5.5140033869,-2.27466 89617,0.9585086995|O,4.8538372713,0.0697702828,1.7831056205||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=3.294e-009|RMSF=1.044e-00 5|Dipole=-1.4499643,0.7352906,-0.1917703|PG=C01 [X(C8H8O2S1)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 6 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 17:32:24 2017. 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: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1120870088,-0.0227750396,-0.0762975079 C,0,2.4893843958,-0.1145902814,0.1878653787 C,0,3.2452775967,1.0660293743,0.3250968935 C,0,2.6274876291,2.314949545,0.1808437922 C,0,1.2622081105,2.3956700858,-0.0995993592 C,0,0.5046382953,1.2252763226,-0.2213502904 H,0,0.5163485988,-0.9280917922,-0.1765950806 H,0,3.2131675176,3.2271696717,0.2897481558 H,0,0.7866893492,3.3675676307,-0.2178941876 H,0,-0.5623314138,1.2882531971,-0.4313437307 C,0,4.7025573131,0.9669338066,0.6762720149 H,0,5.3217695153,0.6202053805,-0.173371233 H,0,5.1251806456,1.9142706391,1.0677948658 C,0,3.1428434515,-1.4432471316,0.2807580587 H,0,3.6183158569,-1.7004914264,-0.6920674198 H,0,2.4176723861,-2.2578017664,0.4638907485 S,0,4.4208523353,-1.5425164868,1.6028569812 O,0,5.5140033869,-2.2746689617,0.9585086995 O,0,4.8538372713,0.0697702828,1.7831056205 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4054 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3956 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4086 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4836 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4008 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3961 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3995 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.107 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1088 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.4328 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1129 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.8415 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.465 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.6791 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2994 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9601 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7386 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3052 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.128 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 120.5426 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0385 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.2127 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.7104 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2328 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.9417 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.8254 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.8998 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0456 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.0537 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2141 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.8742 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.9116 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 112.5717 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 113.3245 calculate D2E/DX2 analytically ! ! A21 A(3,11,19) 108.9238 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.9908 calculate D2E/DX2 analytically ! ! A23 A(12,11,19) 109.7378 calculate D2E/DX2 analytically ! ! A24 A(13,11,19) 102.825 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 109.9042 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 112.4083 calculate D2E/DX2 analytically ! ! A27 A(2,14,17) 113.5105 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 104.7531 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 108.5787 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 107.2474 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 103.2394 calculate D2E/DX2 analytically ! ! A32 A(14,17,19) 101.7867 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 109.5527 calculate D2E/DX2 analytically ! ! A34 A(11,19,17) 119.4125 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.9782 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -177.2441 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.5216 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 2.2561 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2471 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6697 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7484 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1685 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.8428 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 176.9231 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 177.372 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -4.8621 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 96.9636 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -19.2841 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,17) -141.2307 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) -81.2365 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) 162.5158 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,17) 40.5691 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.023 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.8491 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -177.7549 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 2.1172 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 73.8291 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -161.907 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,19) -48.1182 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -108.4204 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 15.8435 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,19) 129.6322 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.762 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.5764 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.1103 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.5513 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.6283 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.4549 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7101 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.2067 calculate D2E/DX2 analytically ! ! D37 D(3,11,19,17) 63.2288 calculate D2E/DX2 analytically ! ! D38 D(12,11,19,17) -60.4205 calculate D2E/DX2 analytically ! ! D39 D(13,11,19,17) -176.2858 calculate D2E/DX2 analytically ! ! D40 D(2,14,17,18) -137.4281 calculate D2E/DX2 analytically ! ! D41 D(2,14,17,19) -23.8305 calculate D2E/DX2 analytically ! ! D42 D(15,14,17,18) -14.887 calculate D2E/DX2 analytically ! ! D43 D(15,14,17,19) 98.7107 calculate D2E/DX2 analytically ! ! D44 D(16,14,17,18) 97.7975 calculate D2E/DX2 analytically ! ! D45 D(16,14,17,19) -148.6049 calculate D2E/DX2 analytically ! ! D46 D(14,17,19,11) -26.6773 calculate D2E/DX2 analytically ! ! D47 D(18,17,19,11) 82.1295 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 1.112087 -0.022775 -0.076298 2 6 0 2.489384 -0.114590 0.187865 3 6 0 3.245278 1.066029 0.325097 4 6 0 2.627488 2.314950 0.180844 5 6 0 1.262208 2.395670 -0.099599 6 6 0 0.504638 1.225276 -0.221350 7 1 0 0.516349 -0.928092 -0.176595 8 1 0 3.213168 3.227170 0.289748 9 1 0 0.786689 3.367568 -0.217894 10 1 0 -0.562331 1.288253 -0.431344 11 6 0 4.702557 0.966934 0.676272 12 1 0 5.321770 0.620205 -0.173371 13 1 0 5.125181 1.914271 1.067795 14 6 0 3.142843 -1.443247 0.280758 15 1 0 3.618316 -1.700491 -0.692067 16 1 0 2.417672 -2.257802 0.463891 17 16 0 4.420852 -1.542516 1.602857 18 8 0 5.514003 -2.274669 0.958509 19 8 0 4.853837 0.069770 1.783106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405404 0.000000 3 C 2.428398 1.408570 0.000000 4 C 2.797770 2.433472 1.400812 0.000000 5 C 2.423212 2.808915 2.425052 1.396120 0.000000 6 C 1.395588 2.429386 2.799119 2.419842 1.399485 7 H 1.088376 2.165060 3.416909 3.886128 3.407290 8 H 3.887244 3.420760 2.161668 1.089508 2.156206 9 H 3.408864 3.897337 3.411242 2.157669 1.088438 10 H 2.156045 3.415312 3.888377 3.406439 2.159947 11 C 3.799653 2.511249 1.502268 2.523591 3.805163 12 H 4.259610 2.948359 2.181524 3.202621 4.431451 13 H 4.600654 3.440636 2.192065 2.680615 4.064125 14 C 2.503837 1.483566 2.511758 3.794683 4.291707 15 H 3.078163 2.136317 2.971097 4.226994 4.762436 16 H 2.644182 2.162103 3.428126 4.586305 4.827776 17 S 4.009626 2.787785 3.133554 4.485345 5.327730 18 O 5.051605 3.795807 4.087615 5.477347 6.403860 19 O 4.179311 2.858219 2.388679 3.544673 4.674846 6 7 8 9 10 6 C 0.000000 7 H 2.153865 0.000000 8 H 3.406601 4.975591 0.000000 9 H 2.160782 4.304356 2.482984 0.000000 10 H 1.089260 2.478030 4.305086 2.487763 0.000000 11 C 4.300580 4.673633 2.734291 4.679380 5.389723 12 H 4.855220 5.048693 3.384811 5.302540 5.927519 13 H 4.846238 5.555975 2.446396 4.752639 5.914990 14 C 3.785929 2.715333 4.670955 5.379968 4.657951 15 H 4.298451 3.237980 5.040828 5.824789 5.145715 16 H 4.032504 2.406945 5.545092 5.896585 4.717666 17 S 5.130803 4.334641 5.092412 6.374261 6.081394 18 O 6.223779 5.298895 6.000943 7.454278 7.179690 19 O 4.926314 4.863123 3.858897 5.605458 5.976903 11 12 13 14 15 11 C 0.000000 12 H 1.107040 0.000000 13 H 1.108760 1.803814 0.000000 14 C 2.897949 3.035093 3.977689 0.000000 15 H 3.187960 2.925138 4.293514 1.112941 0.000000 16 H 3.957869 4.137971 5.010139 1.105853 1.757378 17 S 2.689844 2.940069 3.568157 1.841496 2.436329 18 O 3.353519 3.114226 4.208366 2.602500 2.578316 19 O 1.432784 2.085603 1.996867 2.733820 3.284330 16 17 18 19 16 H 0.000000 17 S 2.412801 0.000000 18 O 3.135633 1.464995 0.000000 19 O 3.618400 1.679117 2.571415 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 1.724921 -1.489818 -0.040817 2 6 0 0.605341 -0.665250 0.163608 3 6 0 0.779355 0.731242 0.223598 4 6 0 2.060196 1.284328 0.097832 5 6 0 3.168643 0.455822 -0.086767 6 6 0 2.998021 -0.931161 -0.162413 7 1 0 1.601644 -2.569743 -0.096731 8 1 0 2.192678 2.364848 0.142005 9 1 0 4.163319 0.888410 -0.177227 10 1 0 3.861636 -1.577129 -0.315332 11 6 0 -0.426579 1.614650 0.372328 12 1 0 -0.853534 1.582541 1.393218 13 1 0 -0.234064 2.670711 0.094800 14 6 0 -0.737590 -1.266499 0.353354 15 1 0 -0.969860 -1.339920 1.439309 16 1 0 -0.789611 -2.307282 -0.016748 17 16 0 -2.087380 -0.325049 -0.472989 18 8 0 -3.157668 -0.325249 0.527359 19 8 0 -1.418330 1.211307 -0.579834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254627 0.6885799 0.5673182 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.259628781099 -2.815347066886 -0.077132886008 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 1.143929155753 -1.257140863825 0.309174717529 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.472768144415 1.381846682841 0.422539411179 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 3.893206484125 2.427028523579 0.184874867346 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 5.987866634821 0.861378990807 -0.163965760327 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.665439550177 -1.759639852982 -0.306915484982 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.026667697667 -4.856109971994 -0.182795667839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.143560183860 4.468915867823 0.268350966614 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.867532950696 1.678851071033 -0.334911136613 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.297433674727 -2.980341565982 -0.595891271456 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 C11 Shell 11 SP 6 bf 29 - 32 -0.806116772967 3.051247087205 0.703597785571 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -1.612946085977 2.990568725589 2.632799766747 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 34 - 34 -0.442316701403 5.046912693571 0.179146970089 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 C14 Shell 14 SP 6 bf 35 - 38 -1.393842284382 -2.393336584253 0.667742201911 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.832769958450 -2.532082002482 2.719899361246 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.492149071186 -4.360130600008 -0.031648730064 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.944577179228 -0.614253872631 -0.893820498493 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -5.967127034376 -0.614631227526 0.996563390768 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -2.680254963191 2.289038258229 -1.095727315287 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008931915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Actual_exo_diels\attempt1_exo_initial.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) = -0.789677978272E-01 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98289 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60932 -0.58626 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13385 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98289 1 1 C 1S 0.05811 0.32382 -0.18360 0.18939 0.29218 2 1PX -0.02542 0.00043 -0.03877 -0.16878 0.10614 3 1PY 0.02357 0.12509 -0.04904 -0.00472 0.00591 4 1PZ 0.00426 0.00908 -0.00016 0.02322 -0.01415 5 2 C 1S 0.15802 0.36639 -0.05449 0.40560 -0.04520 6 1PX -0.04853 0.09682 -0.08978 -0.10183 0.07738 7 1PY 0.02178 0.06030 0.05206 -0.11163 -0.16549 8 1PZ 0.00247 -0.00854 0.00770 0.01290 -0.02785 9 3 C 1S 0.13614 0.38615 0.06608 -0.01066 -0.39829 10 1PX -0.04637 0.06549 -0.14799 -0.11090 0.00912 11 1PY -0.02673 -0.06332 0.06626 -0.16873 -0.10196 12 1PZ -0.00316 -0.01562 0.00182 0.01145 -0.01945 13 4 C 1S 0.04610 0.33291 -0.10997 -0.30105 -0.25343 14 1PX -0.02294 -0.03504 -0.06220 -0.06712 0.15213 15 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 16 1PZ 0.00045 -0.00344 0.00728 0.01175 -0.02352 17 5 C 1S 0.02687 0.30639 -0.20258 -0.33286 0.12032 18 1PX -0.01673 -0.11472 0.04469 0.04997 0.05323 19 1PY -0.00481 -0.04468 0.04223 -0.01894 -0.15163 20 1PZ 0.00146 0.01055 -0.00319 -0.00641 -0.01723 21 6 C 1S 0.02882 0.30697 -0.21951 -0.15107 0.36050 22 1PX -0.01699 -0.09889 0.04656 -0.06040 -0.04432 23 1PY 0.00712 0.06950 -0.03945 -0.11449 -0.02417 24 1PZ 0.00255 0.01734 -0.00894 0.00022 0.00383 25 7 H 1S 0.01996 0.09408 -0.05955 0.10088 0.12473 26 8 H 1S 0.01369 0.09940 -0.02194 -0.12623 -0.12388 27 9 H 1S 0.00539 0.08615 -0.06561 -0.13328 0.04944 28 10 H 1S 0.00604 0.08676 -0.07201 -0.05852 0.15376 29 11 C 1S 0.16114 0.18106 0.35701 -0.09939 -0.26653 30 1PX -0.04583 0.04945 -0.10911 0.02861 -0.18794 31 1PY -0.07159 -0.04998 -0.06429 -0.03239 0.00293 32 1PZ -0.03867 -0.02529 -0.10940 0.04077 -0.06855 33 12 H 1S 0.07073 0.06272 0.13006 -0.02907 -0.11224 34 13 H 1S 0.04343 0.06846 0.13035 -0.06313 -0.12688 35 14 C 1S 0.23190 0.08727 -0.01230 0.44146 -0.02780 36 1PX -0.04990 0.09983 0.01380 0.11243 -0.00167 37 1PY 0.07260 0.02397 0.02892 0.01409 -0.02587 38 1PZ -0.02521 -0.00378 -0.00257 -0.01310 -0.01613 39 15 H 1S 0.09760 0.02875 -0.01010 0.17638 -0.02081 40 16 H 1S 0.07888 0.03201 -0.02009 0.19529 0.00354 41 17 S 1S 0.57417 -0.15251 -0.08848 0.02182 0.06608 42 1PX -0.05118 0.11357 0.18566 0.14057 0.07117 43 1PY 0.06733 0.00453 0.12776 -0.09945 0.12193 44 1PZ 0.23572 -0.07904 -0.09890 -0.00696 -0.05454 45 1D 0 -0.00366 -0.00591 -0.01743 -0.00588 -0.01521 46 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 47 1D-1 -0.00691 0.00252 0.00421 -0.00691 -0.00313 48 1D+2 0.02411 -0.01125 -0.02690 -0.00096 -0.02388 49 1D-2 0.00738 -0.00014 0.01541 -0.01637 0.01550 50 18 O 1S 0.47020 -0.24422 -0.33625 -0.18700 -0.13309 51 1PX 0.21759 -0.08185 -0.08830 -0.02089 -0.01676 52 1PY 0.00876 0.00106 0.02104 -0.02019 0.02143 53 1PZ -0.16646 0.07857 0.09286 0.04593 0.01482 54 19 O 1S 0.32458 0.07902 0.59710 -0.20640 0.41891 55 1PX 0.00072 0.07350 0.13746 -0.01270 -0.07840 56 1PY -0.12127 0.02230 -0.00705 -0.02889 -0.08758 57 1PZ 0.09594 0.03304 0.14160 -0.03827 -0.01342 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71640 1 1 C 1S 0.32381 -0.12603 -0.09547 0.30203 0.15641 2 1PX 0.07454 0.14317 0.21460 0.09918 -0.21977 3 1PY -0.00019 -0.05844 0.04703 -0.17916 0.00724 4 1PZ -0.00822 -0.02001 -0.03030 -0.02776 0.02227 5 2 C 1S 0.03800 -0.19599 -0.10116 -0.27451 0.12798 6 1PX 0.16201 -0.19740 -0.00126 0.07480 0.12840 7 1PY -0.00852 -0.07624 0.25821 -0.21604 -0.11419 8 1PZ -0.01761 0.03067 -0.00462 -0.03357 -0.04566 9 3 C 1S 0.05676 -0.17348 0.25408 -0.09603 -0.17861 10 1PX -0.13362 -0.18468 -0.06770 0.15520 -0.13895 11 1PY 0.02208 0.13585 -0.00421 0.31348 -0.07396 12 1PZ 0.01781 0.03736 0.02035 -0.00034 0.03972 13 4 C 1S -0.28704 -0.14612 -0.15194 0.30062 -0.08860 14 1PX -0.13718 0.12518 -0.20321 -0.07308 0.25778 15 1PY 0.02350 0.02717 -0.04595 0.17447 -0.01065 16 1PZ 0.01763 -0.01253 0.02569 0.01942 -0.02299 17 5 C 1S -0.28157 0.24814 -0.14403 -0.21352 0.20147 18 1PX 0.03766 0.12612 0.02551 -0.12819 0.07098 19 1PY -0.14868 -0.12471 -0.20585 0.14114 0.16124 20 1PZ -0.01417 -0.02348 -0.01598 0.02449 0.00487 21 6 C 1S 0.17637 0.28050 0.23756 -0.01774 -0.21939 22 1PX -0.10662 0.14616 0.04372 -0.16228 -0.08418 23 1PY -0.16705 0.07094 -0.06230 -0.24045 0.11835 24 1PZ 0.00227 -0.01265 -0.01123 0.00255 0.01729 25 7 H 1S 0.14144 -0.02962 -0.08503 0.23685 0.07995 26 8 H 1S -0.12456 -0.03934 -0.11002 0.23385 -0.02780 27 9 H 1S -0.13970 0.15051 -0.09797 -0.13266 0.17187 28 10 H 1S 0.08699 0.16957 0.14884 0.00053 -0.18704 29 11 C 1S 0.31060 0.33303 -0.01347 0.07124 0.21297 30 1PX -0.00172 -0.02237 0.18109 0.04605 -0.06375 31 1PY 0.03847 0.07003 -0.11173 0.11506 0.06734 32 1PZ 0.00346 0.05451 0.10449 0.03118 0.19298 33 12 H 1S 0.13599 0.17823 0.01077 0.03742 0.21803 34 13 H 1S 0.15130 0.17104 -0.06169 0.10109 0.10232 35 14 C 1S -0.28666 0.31370 -0.14190 0.07447 -0.24168 36 1PX 0.05837 -0.08873 -0.15000 -0.15343 0.05040 37 1PY -0.01343 -0.04470 0.14044 -0.10898 0.12970 38 1PZ 0.02106 0.02320 -0.06149 -0.02969 -0.11075 39 15 H 1S -0.11916 0.16348 -0.08567 0.03906 -0.18524 40 16 H 1S -0.12405 0.16192 -0.12586 0.10704 -0.16385 41 17 S 1S -0.20949 0.00602 0.35368 0.19687 0.25821 42 1PX -0.19605 0.07568 0.12615 0.06249 -0.00119 43 1PY -0.01407 -0.17737 0.06909 -0.03579 0.08575 44 1PZ 0.04184 0.06670 -0.04773 -0.01062 -0.03126 45 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 46 1D+1 -0.03286 0.02205 0.01751 0.01247 -0.00231 47 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 48 1D+2 0.02438 0.01441 -0.01970 -0.01308 -0.00416 49 1D-2 0.00108 -0.02689 0.01248 -0.00624 0.01045 50 18 O 1S 0.31409 -0.07830 -0.33255 -0.20444 -0.23219 51 1PX -0.00809 0.01852 0.07707 0.05531 0.09312 52 1PY 0.00212 -0.04314 0.02072 -0.01353 0.04740 53 1PZ -0.02554 0.02752 -0.05328 -0.03203 -0.10493 54 19 O 1S -0.08163 -0.24096 -0.18906 -0.03716 -0.21666 55 1PX 0.12561 0.14564 -0.12041 -0.04654 -0.07205 56 1PY 0.17253 0.12115 -0.27940 -0.04140 -0.12831 57 1PZ 0.09064 0.11303 -0.06062 -0.01225 0.11146 11 12 13 14 15 O O O O O Eigenvalues -- -0.65333 -0.62093 -0.60932 -0.58626 -0.56340 1 1 C 1S 0.02850 0.07716 0.02631 -0.15242 0.04470 2 1PX -0.04229 0.01739 0.28548 -0.02475 -0.05351 3 1PY -0.25418 -0.16370 -0.03824 0.20114 -0.19308 4 1PZ 0.00353 -0.07827 0.00018 0.01505 0.10865 5 2 C 1S 0.06735 0.02087 -0.04977 0.24096 -0.01280 6 1PX -0.20584 -0.05659 -0.10244 -0.10639 0.13920 7 1PY -0.07927 0.11057 0.20073 -0.03969 0.13045 8 1PZ 0.06007 -0.13033 0.11327 0.00722 0.19600 9 3 C 1S 0.06882 0.06148 -0.07097 -0.17187 0.13840 10 1PX -0.17984 -0.16730 -0.08910 0.11998 0.11043 11 1PY 0.12336 -0.05284 -0.20609 -0.14747 -0.10539 12 1PZ 0.07951 -0.15602 0.08156 -0.02463 0.11182 13 4 C 1S 0.03854 0.00073 0.09827 0.15339 -0.04270 14 1PX 0.01335 0.08700 0.26104 0.02156 -0.09928 15 1PY 0.25875 0.11429 0.00215 0.28912 -0.06196 16 1PZ 0.03410 -0.07931 0.00706 0.01134 0.08539 17 5 C 1S 0.03648 0.03897 -0.04939 -0.17764 0.03592 18 1PX 0.26430 0.14700 -0.19831 -0.03470 0.24591 19 1PY 0.10018 0.17445 0.21499 -0.03006 0.10489 20 1PZ -0.01694 -0.04374 0.05873 -0.00102 0.03503 21 6 C 1S 0.04385 -0.03938 0.01457 0.16544 -0.07920 22 1PX 0.23808 0.04778 -0.18847 0.20295 0.16011 23 1PY -0.16292 -0.14704 -0.20911 -0.15626 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0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.09588 37 1PY 0.00000 1.17208 38 1PZ 0.00000 0.00000 1.20834 39 15 H 1S 0.00000 0.00000 0.00000 0.79084 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.81137 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.83801 42 1PX 0.00000 0.77485 43 1PY 0.00000 0.00000 0.76269 44 1PZ 0.00000 0.00000 0.00000 1.04890 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.08567 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.07034 47 1D-1 0.00000 0.03364 48 1D+2 0.00000 0.00000 0.06082 49 1D-2 0.00000 0.00000 0.00000 0.10477 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88508 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.49436 52 1PY 0.00000 1.70008 53 1PZ 0.00000 0.00000 1.62408 54 19 O 1S 0.00000 0.00000 0.00000 1.86897 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59190 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50865 57 1PZ 0.00000 1.58926 Gross orbital populations: 1 1 1 C 1S 1.10880 2 1PX 0.98438 3 1PY 1.07204 4 1PZ 1.04234 5 2 C 1S 1.07995 6 1PX 0.91870 7 1PY 0.94565 8 1PZ 0.95999 9 3 C 1S 1.10263 10 1PX 0.97785 11 1PY 0.98107 12 1PZ 1.03891 13 4 C 1S 1.10613 14 1PX 0.96976 15 1PY 1.06337 16 1PZ 0.98584 17 5 C 1S 1.10530 18 1PX 1.05163 19 1PY 0.99162 20 1PZ 1.01818 21 6 C 1S 1.10525 22 1PX 1.02441 23 1PY 1.00302 24 1PZ 0.97848 25 7 H 1S 0.84641 26 8 H 1S 0.85110 27 9 H 1S 0.84914 28 10 H 1S 0.85412 29 11 C 1S 1.09791 30 1PX 0.88606 31 1PY 1.04864 32 1PZ 0.98813 33 12 H 1S 0.86160 34 13 H 1S 0.84541 35 14 C 1S 1.13562 36 1PX 1.09588 37 1PY 1.17208 38 1PZ 1.20834 39 15 H 1S 0.79084 40 16 H 1S 0.81137 41 17 S 1S 1.83801 42 1PX 0.77485 43 1PY 0.76269 44 1PZ 1.04890 45 1D 0 0.08567 46 1D+1 0.07034 47 1D-1 0.03364 48 1D+2 0.06082 49 1D-2 0.10477 50 18 O 1S 1.88508 51 1PX 1.49436 52 1PY 1.70008 53 1PZ 1.62408 54 19 O 1S 1.86897 55 1PX 1.59190 56 1PY 1.50865 57 1PZ 1.58926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207572 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.904290 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100459 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125098 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166733 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846407 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851096 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849140 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854124 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020733 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845412 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611916 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.790844 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811368 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779686 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703591 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.558778 Mulliken charges: 1 1 C -0.207572 2 C 0.095710 3 C -0.100459 4 C -0.125098 5 C -0.166733 6 C -0.111157 7 H 0.153593 8 H 0.148904 9 H 0.150860 10 H 0.145876 11 C -0.020733 12 H 0.138403 13 H 0.154588 14 C -0.611916 15 H 0.209156 16 H 0.188632 17 S 1.220314 18 O -0.703591 19 O -0.558778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053979 2 C 0.095710 3 C -0.100459 4 C 0.023807 5 C -0.015872 6 C 0.034719 11 C 0.272258 14 C -0.214128 17 S 1.220314 18 O -0.703591 19 O -0.558778 APT charges: 1 1 C -0.271639 2 C 0.210370 3 C -0.146027 4 C -0.105658 5 C -0.263755 6 C -0.104347 7 H 0.180920 8 H 0.173432 9 H 0.194151 10 H 0.181978 11 C 0.101572 12 H 0.108384 13 H 0.129602 14 C -0.820970 15 H 0.207802 16 H 0.214064 17 S 1.587622 18 O -0.817168 19 O -0.760355 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.090719 2 C 0.210370 3 C -0.146027 4 C 0.067774 5 C -0.069603 6 C 0.077631 11 C 0.339557 14 C -0.399105 17 S 1.587622 18 O -0.817168 19 O -0.760355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9711 Y= -0.9218 Z= -0.8326 Tot= 4.1609 N-N= 3.411008931915D+02 E-N=-6.104192361560D+02 KE=-3.436850501911D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160745 -0.937700 2 O -1.111256 -1.081546 3 O -1.070999 -0.934223 4 O -1.003815 -0.991755 5 O -0.982886 -0.937138 6 O -0.916733 -0.877249 7 O -0.870014 -0.845275 8 O -0.806941 -0.725391 9 O -0.787871 -0.763323 10 O -0.716403 -0.688454 11 O -0.653326 -0.584971 12 O -0.620933 -0.557311 13 O -0.609321 -0.553369 14 O -0.586255 -0.580620 15 O -0.563397 -0.506710 16 O -0.544229 -0.498994 17 O -0.535613 -0.487277 18 O -0.528067 -0.496005 19 O -0.518418 -0.443238 20 O -0.494421 -0.437661 21 O -0.475219 -0.434419 22 O -0.468361 -0.425726 23 O -0.454666 -0.354936 24 O -0.449176 -0.417596 25 O -0.406902 -0.288815 26 O -0.399300 -0.284460 27 O -0.365654 -0.389259 28 O -0.358152 -0.384328 29 O -0.326917 -0.276504 30 V -0.004164 -0.254682 31 V -0.001280 -0.276125 32 V 0.010788 -0.144373 33 V 0.030057 -0.154901 34 V 0.044742 -0.118386 35 V 0.083888 -0.235326 36 V 0.111881 -0.148575 37 V 0.123870 -0.198480 38 V 0.133846 -0.196884 39 V 0.157420 -0.230074 40 V 0.164695 -0.216534 41 V 0.169259 -0.171499 42 V 0.174057 -0.205549 43 V 0.176352 -0.223961 44 V 0.182998 -0.226152 45 V 0.190640 -0.240627 46 V 0.195708 -0.245614 47 V 0.199524 -0.257189 48 V 0.204692 -0.250309 49 V 0.207678 -0.124562 50 V 0.209735 -0.209421 51 V 0.213650 -0.151726 52 V 0.215525 -0.228905 53 V 0.218248 -0.228653 54 V 0.221875 -0.191959 55 V 0.229596 -0.122935 56 V 0.233613 -0.106225 57 V 0.265481 -0.030363 Total kinetic energy from orbitals=-3.436850501911D+01 Exact polarizability: 142.016 3.482 102.856 -8.204 -0.302 38.575 Approx polarizability: 106.388 5.824 95.495 -10.284 -0.278 30.854 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 --- -1.3227 -0.8857 -0.1730 0.2973 0.6239 1.1762 Low frequencies --- 46.1454 115.6924 147.1109 Diagonal vibrational polarizability: 36.8010840 35.3800965 54.1723630 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 -- 46.1453 115.6924 147.1109 Red. masses -- 5.4249 4.9209 3.6129 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4672 5.3403 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.04 0.02 -0.16 0.04 -0.02 0.16 2 6 0.00 -0.02 -0.13 -0.02 0.00 0.06 0.00 -0.06 0.09 3 6 -0.02 -0.02 -0.06 -0.02 0.00 0.14 -0.04 -0.05 0.08 4 6 -0.01 0.00 0.10 -0.02 0.01 0.20 -0.09 0.01 -0.10 5 6 0.02 0.02 0.19 -0.04 0.03 0.03 -0.07 0.06 -0.17 6 6 0.04 0.02 0.11 -0.06 0.05 -0.21 0.00 0.04 0.03 7 1 0.05 0.01 -0.12 -0.05 0.03 -0.31 0.10 -0.03 0.28 8 1 -0.03 0.00 0.16 -0.02 0.00 0.36 -0.15 0.02 -0.19 9 1 0.02 0.04 0.32 -0.04 0.04 0.06 -0.11 0.11 -0.36 10 1 0.06 0.04 0.17 -0.08 0.07 -0.42 0.03 0.07 0.05 11 6 -0.02 -0.01 -0.14 -0.06 -0.03 -0.01 -0.07 -0.10 0.16 12 1 -0.05 0.05 -0.15 -0.23 -0.03 -0.08 -0.17 -0.32 0.11 13 1 -0.01 -0.02 -0.20 -0.06 -0.03 0.00 -0.09 -0.04 0.39 14 6 0.01 -0.09 -0.25 -0.01 0.01 0.18 -0.01 -0.09 -0.09 15 1 0.06 -0.34 -0.25 0.00 0.20 0.19 -0.10 -0.26 -0.12 16 1 0.05 -0.01 -0.49 -0.02 -0.05 0.36 0.03 -0.03 -0.27 17 16 -0.09 0.01 0.04 0.04 -0.08 0.01 0.02 0.02 -0.05 18 8 0.14 0.12 0.29 0.03 0.20 0.00 0.09 0.17 0.02 19 8 -0.01 -0.05 -0.15 0.13 -0.12 -0.19 0.08 -0.01 -0.04 4 5 6 A A A Frequencies -- 236.6975 270.8084 296.5158 Red. masses -- 3.8967 4.8867 5.1624 Frc consts -- 0.1286 0.2112 0.2674 IR Inten -- 13.4540 3.1998 19.9482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.13 0.12 0.03 0.10 0.02 -0.04 0.01 2 6 -0.04 0.05 0.15 0.05 -0.03 0.05 -0.02 -0.09 0.02 3 6 -0.02 0.04 0.14 0.08 -0.03 0.06 -0.11 -0.08 -0.03 4 6 0.01 -0.01 0.13 0.08 0.00 0.10 -0.11 -0.05 0.05 5 6 -0.05 -0.04 -0.11 0.09 0.06 -0.09 -0.08 0.02 0.03 6 6 -0.08 -0.03 -0.12 0.09 0.06 -0.08 -0.01 0.02 -0.05 7 1 -0.10 0.00 0.24 0.17 0.02 0.20 0.07 -0.05 0.03 8 1 0.07 -0.03 0.23 0.05 0.00 0.21 -0.15 -0.04 0.10 9 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 -0.10 0.07 0.06 10 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 0.01 0.07 -0.13 11 6 0.02 0.13 -0.09 0.09 0.00 -0.07 0.03 0.12 -0.13 12 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 0.17 0.49 -0.05 13 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 0.19 0.02 -0.46 14 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 0.03 -0.17 0.01 15 1 -0.14 -0.24 -0.12 0.04 -0.37 -0.13 0.03 -0.29 0.00 16 1 0.05 0.04 -0.27 0.07 0.04 -0.41 0.04 -0.14 -0.10 17 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 0.15 -0.06 0.01 18 8 0.11 -0.21 0.07 -0.29 0.10 -0.12 0.07 0.19 -0.08 19 8 0.04 0.02 -0.07 0.04 -0.10 0.04 -0.21 0.13 0.16 7 8 9 A A A Frequencies -- 341.1050 351.3984 431.1186 Red. masses -- 3.8771 4.5275 3.4634 Frc consts -- 0.2658 0.3294 0.3793 IR Inten -- 7.5919 13.1167 39.4181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 0.03 -0.08 2 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 -0.04 -0.05 0.07 3 6 0.03 0.16 0.05 -0.06 -0.11 0.06 0.05 -0.07 0.14 4 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 0.01 0.01 -0.05 5 6 0.00 -0.07 0.01 -0.07 0.07 0.07 0.04 0.07 -0.03 6 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 0.01 0.06 0.07 7 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 0.03 0.04 -0.30 8 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 -0.08 0.03 -0.21 9 1 0.04 -0.17 0.02 -0.08 0.12 0.16 0.02 0.07 -0.12 10 1 -0.15 -0.15 0.19 0.04 0.11 0.19 0.02 0.05 0.17 11 6 -0.01 0.11 0.07 0.08 0.06 -0.02 0.13 0.03 -0.01 12 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 0.18 0.41 0.01 13 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 0.20 -0.08 -0.41 14 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 -0.10 0.02 0.00 15 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 -0.23 0.31 0.00 16 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 -0.09 -0.06 0.27 17 16 0.05 -0.11 0.03 0.06 0.11 0.11 -0.09 -0.03 -0.13 18 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 0.08 0.03 0.06 19 8 0.08 -0.11 0.07 0.19 0.00 -0.09 0.03 -0.10 0.15 10 11 12 A A A Frequencies -- 445.6494 468.6301 558.3066 Red. masses -- 3.0388 3.5949 4.0353 Frc consts -- 0.3556 0.4652 0.7411 IR Inten -- 9.9196 0.2465 5.8626 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 2 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 3 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 4 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 5 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 6 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 7 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 8 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 9 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 10 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 13 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 14 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 15 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 16 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 17 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 18 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 19 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 13 14 15 A A A Frequencies -- 578.4856 643.4738 692.1858 Red. masses -- 5.4965 7.7058 4.5227 Frc consts -- 1.0837 1.8799 1.2767 IR Inten -- 5.6311 72.1894 23.6896 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.25 0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 2 6 -0.14 0.02 -0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 3 6 -0.18 0.03 -0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 4 6 -0.05 -0.28 -0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 5 6 0.17 -0.06 0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 6 6 0.22 -0.02 -0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 7 1 0.11 0.22 0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 8 1 -0.01 -0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 9 1 0.09 0.15 0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 10 1 0.11 -0.15 -0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 11 6 -0.09 0.19 0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 12 1 -0.15 0.26 0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 13 1 -0.09 0.17 0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 14 6 -0.09 -0.11 0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 15 1 -0.04 0.10 0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 16 1 -0.11 -0.16 0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 17 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 0.10 0.03 0.07 18 8 0.01 -0.01 0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 19 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 16 17 18 A A A Frequencies -- 742.8126 798.4120 831.0013 Red. masses -- 4.8001 1.2224 5.2356 Frc consts -- 1.5605 0.4591 2.1302 IR Inten -- 26.7474 49.9796 8.1585 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 2 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 3 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 4 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 5 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 6 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 7 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 8 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 9 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 10 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 13 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 14 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 15 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 16 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 17 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 19 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 862.7411 881.2854 902.3514 Red. masses -- 1.7941 2.9493 1.4700 Frc consts -- 0.7868 1.3496 0.7052 IR Inten -- 82.8559 5.0168 11.6961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 2 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 3 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 4 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 5 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 6 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 7 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 8 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 9 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 10 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 13 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 14 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 15 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 16 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 17 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 18 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 19 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 22 23 24 A A A Frequencies -- 949.1335 971.6078 984.8618 Red. masses -- 1.5611 1.7183 1.7034 Frc consts -- 0.8286 0.9557 0.9735 IR Inten -- 8.7958 6.7475 0.6980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.11 -0.02 0.00 -0.08 -0.01 0.01 -0.08 2 6 0.00 0.01 0.05 0.00 -0.01 0.00 0.00 0.01 0.02 3 6 -0.01 -0.01 -0.04 0.01 0.01 0.11 -0.01 0.00 -0.05 4 6 0.02 0.04 -0.08 -0.05 -0.04 -0.09 0.02 0.00 0.10 5 6 0.01 0.00 0.09 -0.01 -0.01 0.00 -0.01 0.01 -0.15 6 6 0.01 -0.02 0.05 0.01 0.01 0.09 0.02 -0.02 0.14 7 1 0.03 -0.02 0.47 0.07 -0.03 0.35 0.02 -0.02 0.28 8 1 0.08 0.01 0.37 0.01 -0.06 0.40 -0.04 0.03 -0.40 9 1 -0.03 -0.02 -0.46 -0.04 0.07 0.03 0.08 -0.06 0.57 10 1 -0.03 0.00 -0.24 -0.05 0.05 -0.43 -0.07 0.03 -0.55 11 6 -0.05 -0.06 0.07 0.08 0.08 -0.10 -0.03 -0.02 0.03 12 1 -0.13 0.33 0.02 0.13 -0.46 -0.05 -0.03 0.14 0.02 13 1 0.20 -0.16 -0.24 -0.24 0.21 0.33 0.07 -0.06 -0.10 14 6 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 -0.01 15 1 -0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 0.03 -0.02 16 1 0.08 -0.05 0.08 0.01 0.01 -0.02 0.04 -0.01 0.02 17 16 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 19 8 0.01 0.02 -0.02 -0.02 -0.03 0.02 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1048.1611 1067.9577 1084.6503 Red. masses -- 1.8456 6.4667 2.4134 Frc consts -- 1.1947 4.3455 1.6729 IR Inten -- 79.3305 150.9740 78.5327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 2 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 3 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 4 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 5 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 6 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 7 1 0.09 0.02 0.08 0.21 0.00 -0.04 -0.11 0.05 0.07 8 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 9 1 -0.03 0.05 0.00 -0.11 0.20 0.03 0.03 -0.11 -0.02 10 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 11 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.13 12 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 13 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 14 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 15 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 16 1 -0.60 0.03 -0.04 -0.21 0.03 -0.10 -0.52 0.04 -0.06 17 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 18 8 0.09 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 19 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 28 29 30 A A A Frequencies -- 1104.0322 1131.3992 1150.4759 Red. masses -- 2.5069 1.3009 1.4231 Frc consts -- 1.8004 0.9812 1.1098 IR Inten -- 7.1360 20.5915 8.3747 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.03 0.01 -0.01 0.00 0.06 0.04 -0.01 2 6 -0.02 0.11 0.05 -0.01 0.01 0.00 -0.02 0.03 0.01 3 6 -0.07 -0.07 0.02 0.01 -0.02 0.02 -0.03 0.01 0.01 4 6 0.09 0.00 -0.02 0.01 0.00 0.00 0.05 -0.08 -0.01 5 6 0.02 0.12 0.01 0.01 0.02 0.00 -0.09 -0.03 0.01 6 6 -0.02 -0.11 -0.01 0.01 -0.03 0.00 -0.08 0.06 0.01 7 1 -0.43 0.02 0.11 -0.13 0.00 0.02 0.40 0.00 -0.04 8 1 -0.39 0.06 0.07 -0.18 0.02 0.03 0.46 -0.13 -0.06 9 1 0.12 -0.14 -0.02 -0.01 0.05 0.01 0.08 -0.41 -0.04 10 1 0.15 0.12 0.00 0.03 0.01 0.00 0.27 0.51 0.00 11 6 -0.12 -0.04 -0.12 0.03 0.01 0.09 -0.01 -0.02 0.00 12 1 0.09 -0.10 -0.01 0.68 0.01 0.34 0.15 -0.03 0.07 13 1 -0.21 0.02 -0.04 -0.48 -0.01 -0.34 -0.07 -0.02 -0.08 14 6 -0.04 -0.03 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 15 1 0.50 -0.01 0.11 -0.04 0.03 -0.01 0.12 -0.02 0.03 16 1 -0.33 -0.01 0.03 0.00 -0.01 0.01 -0.03 -0.01 0.03 17 16 0.02 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 -0.05 0.00 0.05 0.02 0.00 -0.02 0.00 0.00 0.00 19 8 0.10 0.04 0.09 -0.04 0.01 -0.09 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1156.8550 1199.9179 1236.7752 Red. masses -- 1.4208 1.1320 1.2292 Frc consts -- 1.1203 0.9603 1.1078 IR Inten -- 9.1025 54.9064 25.8840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 2 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 3 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 4 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 5 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 6 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 -0.39 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 8 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 9 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 10 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 11 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 13 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 14 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 15 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 16 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 17 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9189 1265.1540 1268.5873 Red. masses -- 1.2914 1.2156 1.1292 Frc consts -- 1.1811 1.1464 1.0707 IR Inten -- 29.8894 18.2235 26.1686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 2 6 -0.06 -0.05 0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 3 6 0.08 -0.02 -0.02 -0.03 0.02 0.02 0.01 -0.02 -0.01 4 6 -0.01 0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 5 6 0.01 -0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 6 6 0.04 0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 7 1 -0.07 0.01 0.01 -0.17 0.00 0.03 -0.01 0.02 0.00 8 1 -0.29 0.04 0.04 0.13 0.01 0.00 0.04 -0.02 0.00 9 1 0.00 -0.01 0.00 0.12 -0.20 -0.02 -0.07 0.12 0.02 10 1 0.34 0.42 -0.01 0.05 0.03 0.00 -0.02 0.00 0.00 11 6 0.01 0.01 0.02 -0.05 -0.01 -0.04 0.04 -0.06 -0.03 12 1 -0.27 0.11 -0.10 0.50 0.27 0.21 -0.06 0.67 -0.03 13 1 -0.27 0.05 -0.05 0.40 0.03 0.47 -0.45 0.17 0.48 14 6 -0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.02 -0.01 15 1 0.31 0.26 0.09 0.18 0.11 0.06 -0.10 -0.13 -0.04 16 1 0.45 0.04 -0.21 0.28 0.01 -0.09 -0.14 -0.01 0.10 17 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8990 1294.1419 1354.1436 Red. masses -- 1.8486 1.5707 4.1427 Frc consts -- 1.7647 1.5499 4.4757 IR Inten -- 24.4653 39.6004 5.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 2 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 3 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 4 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 5 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 6 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 7 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 8 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 9 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 10 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 0.00 0.14 -0.02 -0.27 0.01 -0.13 -0.01 0.09 0.03 13 1 0.04 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 14 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.03 15 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 16 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.16 -0.05 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 40 41 42 A A A Frequencies -- 1490.1848 1532.3595 1638.7878 Red. masses -- 4.9343 5.0445 10.4082 Frc consts -- 6.4558 6.9790 16.4691 IR Inten -- 14.7046 38.9229 4.0160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.18 -0.01 -0.21 0.07 0.03 -0.13 0.19 0.03 2 6 -0.23 0.11 0.04 0.25 0.20 -0.03 0.13 -0.47 -0.05 3 6 0.26 0.04 -0.03 0.16 -0.23 -0.03 0.04 0.38 0.02 4 6 -0.03 -0.18 -0.01 -0.21 -0.02 0.02 0.15 -0.21 -0.03 5 6 -0.19 0.18 0.03 0.06 0.18 0.01 -0.16 0.45 0.05 6 6 0.24 0.13 -0.02 0.01 -0.19 -0.01 -0.06 -0.33 -0.01 7 1 -0.04 -0.15 0.00 0.49 -0.01 -0.06 0.03 0.08 0.00 8 1 0.04 -0.16 -0.01 0.46 -0.10 -0.06 -0.10 -0.09 0.00 9 1 0.13 -0.52 -0.05 0.16 -0.15 -0.03 0.06 -0.12 -0.02 10 1 -0.23 -0.47 0.00 0.20 0.13 -0.02 0.11 0.02 -0.01 11 6 -0.07 0.02 0.01 -0.04 0.06 0.02 0.00 -0.03 0.00 12 1 -0.02 0.08 0.00 -0.08 0.06 -0.03 0.04 0.00 0.02 13 1 0.07 -0.01 0.04 -0.15 0.05 0.03 0.17 -0.03 -0.02 14 6 0.08 0.00 -0.01 -0.09 -0.06 0.01 -0.01 0.03 0.01 15 1 0.01 0.04 0.00 -0.08 -0.01 -0.02 0.03 -0.04 0.01 16 1 -0.12 0.01 0.00 -0.13 -0.03 0.03 0.23 -0.01 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.9268 2652.9955 2655.3408 Red. masses -- 10.9572 1.0842 1.0856 Frc consts -- 17.5744 4.4963 4.5099 IR Inten -- 16.7984 66.6526 88.8393 Atom AN X Y Z X Y Z X Y Z 1 6 0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.00 0.01 -0.01 -0.02 0.03 0.03 0.04 -0.06 12 1 -0.02 0.07 -0.02 0.13 -0.01 -0.31 -0.28 0.01 0.68 13 1 0.12 -0.02 0.01 0.04 0.23 -0.04 -0.09 -0.52 0.10 14 6 0.03 0.01 -0.01 0.01 -0.04 -0.07 0.00 -0.02 -0.03 15 1 0.04 0.02 0.03 -0.16 -0.08 0.71 -0.07 -0.03 0.32 16 1 -0.01 0.00 -0.02 0.04 0.51 0.15 0.02 0.23 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2719.9832 2734.3677 2747.4132 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6268 4.7569 IR Inten -- 60.4601 89.6938 14.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 7 1 0.00 0.00 0.00 -0.01 -0.12 -0.01 0.04 0.34 0.02 8 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 0.02 9 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 0.04 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.22 -0.03 0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 13 1 0.15 0.76 -0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 14 6 0.00 0.00 0.00 -0.01 -0.06 0.02 0.00 0.00 0.00 15 1 0.01 0.00 -0.03 0.12 0.03 -0.57 0.01 0.00 -0.03 16 1 0.00 0.06 0.02 0.04 0.75 0.27 0.00 0.05 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.0794 2757.7686 2766.7441 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.5134 213.2425 136.0164 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 5 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 6 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 7 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 8 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 9 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.24 -0.05 10 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 13 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 16 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.081212620.961203181.17967 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42546 0.68858 0.56732 Zero-point vibrational energy 356047.8 (Joules/Mol) 85.09748 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.39 166.46 211.66 340.55 389.63 (Kelvin) 426.62 490.77 505.58 620.28 641.19 674.25 803.28 832.31 925.81 995.90 1068.74 1148.74 1195.62 1241.29 1267.97 1298.28 1365.59 1397.93 1416.99 1508.07 1536.55 1560.57 1588.45 1627.83 1655.28 1664.45 1726.41 1779.44 1792.60 1820.27 1825.21 1831.42 1861.98 1948.31 2144.04 2204.72 2357.85 2373.87 3817.06 3820.44 3913.44 3934.14 3952.91 3959.62 3967.81 3980.72 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.809 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.337 Vibration 1 0.595 1.979 4.976 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644103D-46 -46.191045 -106.358811 Total V=0 0.153378D+17 16.185764 37.269100 Vib (Bot) 0.843840D-60 -60.073740 -138.324898 Vib (Bot) 1 0.448144D+01 0.651417 1.499944 Vib (Bot) 2 0.176812D+01 0.247511 0.569916 Vib (Bot) 3 0.137948D+01 0.139715 0.321707 Vib (Bot) 4 0.829642D+00 -0.081109 -0.186761 Vib (Bot) 5 0.713352D+00 -0.146696 -0.337780 Vib (Bot) 6 0.642623D+00 -0.192043 -0.442196 Vib (Bot) 7 0.543983D+00 -0.264415 -0.608838 Vib (Bot) 8 0.524567D+00 -0.280199 -0.645183 Vib (Bot) 9 0.403802D+00 -0.393831 -0.906830 Vib (Bot) 10 0.386158D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360346D+00 -0.443281 -1.020692 Vib (Bot) 12 0.278841D+00 -0.554644 -1.277114 Vib (Bot) 13 0.263815D+00 -0.578700 -1.332507 Vib (V=0) 0.200941D+03 2.303069 5.303013 Vib (V=0) 1 0.500924D+01 0.699772 1.611285 Vib (V=0) 2 0.233746D+01 0.368743 0.849063 Vib (V=0) 3 0.196730D+01 0.293870 0.676661 Vib (V=0) 4 0.146866D+01 0.166922 0.384352 Vib (V=0) 5 0.137113D+01 0.137079 0.315637 Vib (V=0) 6 0.131423D+01 0.118670 0.273248 Vib (V=0) 7 0.123886D+01 0.093023 0.214193 Vib (V=0) 8 0.122469D+01 0.088025 0.202685 Vib (V=0) 9 0.114269D+01 0.057930 0.133389 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047788 0.110037 Vib (V=0) 12 0.107250D+01 0.030396 0.069989 Vib (V=0) 13 0.106533D+01 0.027484 0.063285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891622D+06 5.950181 13.700798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025579 0.000001187 -0.000005037 2 6 0.000021358 0.000013105 0.000004623 3 6 -0.000005124 0.000005926 0.000000330 4 6 -0.000007351 0.000014191 -0.000000007 5 6 0.000010487 0.000007497 -0.000000763 6 6 -0.000003108 -0.000012439 0.000002660 7 1 0.000002590 0.000001529 -0.000000165 8 1 0.000000824 -0.000004573 0.000000874 9 1 -0.000002893 -0.000001372 0.000001574 10 1 0.000000203 0.000003078 -0.000003235 11 6 0.000001281 -0.000009560 -0.000000305 12 1 0.000002360 -0.000000443 -0.000000999 13 1 -0.000000888 0.000001219 -0.000001392 14 6 0.000035160 -0.000003095 0.000003944 15 1 -0.000002714 0.000001900 0.000001054 16 1 -0.000012881 -0.000014508 0.000005238 17 16 0.000013590 -0.000030173 -0.000013732 18 8 -0.000023568 0.000016288 0.000011247 19 8 -0.000003745 0.000010244 -0.000005909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035160 RMS 0.000010443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030673 RMS 0.000005693 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07069 0.08311 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11839 Eigenvalues --- 0.14165 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19370 0.21234 0.24581 0.25088 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33878 0.38444 0.40296 Eigenvalues --- 0.48155 0.49193 0.52696 0.53123 0.53611 Eigenvalues --- 0.68714 Angle between quadratic step and forces= 68.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011794 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65583 0.00002 0.00000 0.00007 0.00007 2.65590 R2 2.63728 0.00000 0.00000 -0.00004 -0.00004 2.63724 R3 2.05673 0.00000 0.00000 -0.00002 -0.00002 2.05672 R4 2.66181 0.00000 0.00000 -0.00003 -0.00003 2.66178 R5 2.80353 0.00002 0.00000 0.00006 0.00006 2.80359 R6 2.64715 0.00001 0.00000 0.00004 0.00004 2.64719 R7 2.83887 0.00000 0.00000 0.00001 0.00001 2.83888 R8 2.63829 0.00000 0.00000 -0.00004 -0.00004 2.63825 R9 2.05887 0.00000 0.00000 -0.00002 -0.00002 2.05886 R10 2.64464 0.00001 0.00000 0.00005 0.00005 2.64469 R11 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R14 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R15 2.70757 0.00000 0.00000 -0.00002 -0.00002 2.70755 R16 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10314 R17 2.08976 0.00002 0.00000 0.00009 0.00009 2.08984 R18 3.47992 -0.00001 0.00000 -0.00007 -0.00007 3.47985 R19 2.76844 -0.00003 0.00000 -0.00006 -0.00006 2.76838 R20 3.17307 0.00001 0.00000 0.00006 0.00006 3.17314 A1 2.09962 0.00000 0.00000 -0.00002 -0.00002 2.09960 A2 2.09370 0.00000 0.00000 -0.00002 -0.00002 2.09368 A3 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A4 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A5 2.09663 0.00000 0.00000 -0.00003 -0.00003 2.09660 A6 2.10387 0.00001 0.00000 0.00004 0.00004 2.10391 A7 2.09507 0.00001 0.00000 0.00003 0.00003 2.09510 A8 2.08065 -0.00001 0.00000 -0.00008 -0.00008 2.08057 A9 2.10679 0.00001 0.00000 0.00005 0.00005 2.10684 A10 2.09846 0.00000 0.00000 -0.00003 -0.00003 2.09843 A11 2.09338 0.00000 0.00000 -0.00004 -0.00004 2.09334 A12 2.09135 0.00000 0.00000 0.00006 0.00006 2.09141 A13 2.09265 0.00000 0.00000 0.00001 0.00001 2.09265 A14 2.09519 0.00000 0.00000 0.00004 0.00004 2.09523 A15 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A16 2.09813 0.00000 0.00000 0.00002 0.00002 2.09815 A17 2.09220 0.00000 0.00000 0.00004 0.00004 2.09224 A18 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A19 1.96475 0.00000 0.00000 0.00001 0.00001 1.96476 A20 1.97789 0.00000 0.00000 -0.00001 -0.00001 1.97787 A21 1.90108 0.00000 0.00000 -0.00003 -0.00003 1.90105 A22 1.90225 0.00000 0.00000 -0.00001 -0.00001 1.90223 A23 1.91529 0.00000 0.00000 0.00002 0.00002 1.91530 A24 1.79464 0.00000 0.00000 0.00002 0.00002 1.79466 A25 1.91819 0.00000 0.00000 -0.00003 -0.00003 1.91816 A26 1.96189 0.00000 0.00000 -0.00005 -0.00005 1.96184 A27 1.98113 0.00000 0.00000 0.00004 0.00004 1.98117 A28 1.82829 0.00000 0.00000 0.00001 0.00001 1.82830 A29 1.89506 0.00000 0.00000 0.00005 0.00005 1.89511 A30 1.87182 0.00000 0.00000 -0.00002 -0.00002 1.87180 A31 1.80187 0.00000 0.00000 0.00001 0.00001 1.80188 A32 1.77651 -0.00001 0.00000 -0.00005 -0.00005 1.77646 A33 1.91206 0.00000 0.00000 -0.00001 -0.00001 1.91205 A34 2.08414 0.00001 0.00000 -0.00001 -0.00001 2.08414 D1 0.01707 0.00000 0.00000 -0.00007 -0.00007 0.01700 D2 -3.09349 0.00000 0.00000 -0.00007 -0.00007 -3.09356 D3 -3.13324 0.00000 0.00000 -0.00008 -0.00008 -3.13333 D4 0.03938 0.00000 0.00000 -0.00008 -0.00008 0.03930 D5 -0.00431 0.00000 0.00000 -0.00005 -0.00005 -0.00436 D6 3.13583 0.00000 0.00000 -0.00009 -0.00009 3.13574 D7 -3.13720 0.00000 0.00000 -0.00004 -0.00004 -3.13724 D8 0.00294 0.00000 0.00000 -0.00008 -0.00008 0.00286 D9 -0.01471 0.00000 0.00000 0.00015 0.00015 -0.01456 D10 3.08789 0.00000 0.00000 0.00016 0.00016 3.08805 D11 3.09573 0.00000 0.00000 0.00015 0.00015 3.09587 D12 -0.08486 0.00000 0.00000 0.00015 0.00015 -0.08471 D13 1.69233 0.00000 0.00000 -0.00016 -0.00016 1.69218 D14 -0.33657 0.00000 0.00000 -0.00012 -0.00012 -0.33669 D15 -2.46494 0.00000 0.00000 -0.00008 -0.00008 -2.46502 D16 -1.41784 0.00000 0.00000 -0.00015 -0.00015 -1.41800 D17 2.83644 0.00000 0.00000 -0.00011 -0.00011 2.83632 D18 0.70807 0.00000 0.00000 -0.00008 -0.00008 0.70799 D19 -0.00040 0.00000 0.00000 -0.00011 -0.00011 -0.00051 D20 3.13896 0.00000 0.00000 -0.00010 -0.00010 3.13886 D21 -3.10241 0.00000 0.00000 -0.00011 -0.00011 -3.10252 D22 0.03695 0.00000 0.00000 -0.00010 -0.00010 0.03685 D23 1.28856 0.00000 0.00000 -0.00014 -0.00014 1.28842 D24 -2.82581 0.00000 0.00000 -0.00016 -0.00016 -2.82597 D25 -0.83982 0.00000 0.00000 -0.00015 -0.00015 -0.83997 D26 -1.89229 0.00000 0.00000 -0.00013 -0.00013 -1.89243 D27 0.27652 0.00000 0.00000 -0.00015 -0.00015 0.27637 D28 2.26251 0.00000 0.00000 -0.00014 -0.00014 2.26237 D29 0.01330 0.00000 0.00000 -0.00001 -0.00001 0.01328 D30 -3.13420 0.00000 0.00000 -0.00004 -0.00004 -3.13424 D31 -3.12606 0.00000 0.00000 -0.00003 -0.00003 -3.12609 D32 0.00962 0.00000 0.00000 -0.00005 -0.00005 0.00957 D33 -0.01097 0.00000 0.00000 0.00009 0.00009 -0.01087 D34 3.13208 0.00000 0.00000 0.00013 0.00013 3.13221 D35 3.13653 0.00000 0.00000 0.00011 0.00011 3.13665 D36 -0.00361 0.00000 0.00000 0.00016 0.00016 -0.00345 D37 1.10355 0.00001 0.00000 0.00014 0.00014 1.10369 D38 -1.05454 0.00000 0.00000 0.00013 0.00013 -1.05441 D39 -3.07677 0.00000 0.00000 0.00013 0.00013 -3.07664 D40 -2.39857 0.00000 0.00000 0.00007 0.00007 -2.39850 D41 -0.41592 0.00000 0.00000 0.00005 0.00005 -0.41587 D42 -0.25983 0.00000 0.00000 0.00010 0.00010 -0.25973 D43 1.72283 0.00000 0.00000 0.00007 0.00007 1.72290 D44 1.70689 0.00000 0.00000 0.00012 0.00012 1.70701 D45 -2.59364 0.00000 0.00000 0.00010 0.00010 -2.59355 D46 -0.46561 0.00000 0.00000 -0.00006 -0.00006 -0.46567 D47 1.43343 0.00000 0.00000 -0.00007 -0.00007 1.43336 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-8.500944D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4054 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3956 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4836 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,11) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.107 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1088 -DE/DX = 0.0 ! ! R15 R(11,19) 1.4328 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1129 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1059 -DE/DX = 0.0 ! ! R18 R(14,17) 1.8415 -DE/DX = 0.0 ! ! R19 R(17,18) 1.465 -DE/DX = 0.0 ! ! R20 R(17,19) 1.6791 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2994 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9601 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7386 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3052 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.128 -DE/DX = 0.0 ! ! A6 A(3,2,14) 120.5426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0385 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.2127 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.7104 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2328 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.9417 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.8254 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.8998 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0456 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.0537 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2141 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.8742 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.9116 -DE/DX = 0.0 ! ! A19 A(3,11,12) 112.5717 -DE/DX = 0.0 ! ! A20 A(3,11,13) 113.3245 -DE/DX = 0.0 ! ! A21 A(3,11,19) 108.9238 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.9908 -DE/DX = 0.0 ! ! A23 A(12,11,19) 109.7378 -DE/DX = 0.0 ! ! A24 A(13,11,19) 102.825 -DE/DX = 0.0 ! ! A25 A(2,14,15) 109.9042 -DE/DX = 0.0 ! ! A26 A(2,14,16) 112.4083 -DE/DX = 0.0 ! ! A27 A(2,14,17) 113.5105 -DE/DX = 0.0 ! ! A28 A(15,14,16) 104.7531 -DE/DX = 0.0 ! ! A29 A(15,14,17) 108.5787 -DE/DX = 0.0 ! ! A30 A(16,14,17) 107.2474 -DE/DX = 0.0 ! ! A31 A(14,17,18) 103.2394 -DE/DX = 0.0 ! ! A32 A(14,17,19) 101.7867 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5527 -DE/DX = 0.0 ! ! A34 A(11,19,17) 119.4125 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.9782 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -177.2441 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5216 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 2.2561 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2471 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6697 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7484 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1685 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8428 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 176.9231 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 177.372 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) -4.8621 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 96.9636 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -19.2841 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) -141.2307 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -81.2365 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 162.5158 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) 40.5691 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.023 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.8491 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -177.7549 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 2.1172 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 73.8291 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -161.907 -DE/DX = 0.0 ! ! D25 D(2,3,11,19) -48.1182 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -108.4204 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 15.8435 -DE/DX = 0.0 ! ! D28 D(4,3,11,19) 129.6322 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.762 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.5764 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.1103 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.5513 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.6283 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.4549 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7101 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.2067 -DE/DX = 0.0 ! ! D37 D(3,11,19,17) 63.2288 -DE/DX = 0.0 ! ! D38 D(12,11,19,17) -60.4205 -DE/DX = 0.0 ! ! D39 D(13,11,19,17) -176.2858 -DE/DX = 0.0 ! ! D40 D(2,14,17,18) -137.4281 -DE/DX = 0.0 ! ! D41 D(2,14,17,19) -23.8305 -DE/DX = 0.0 ! ! D42 D(15,14,17,18) -14.887 -DE/DX = 0.0 ! ! D43 D(15,14,17,19) 98.7107 -DE/DX = 0.0 ! ! D44 D(16,14,17,18) 97.7975 -DE/DX = 0.0 ! ! D45 D(16,14,17,19) -148.6049 -DE/DX = 0.0 ! ! D46 D(14,17,19,11) -26.6773 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 17:33:11 2017.