Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3184. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 D iels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=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 -0.35029 -0.98576 1.70448 C -0.4582 0.40175 1.16414 C 0.45822 -1.40484 -0.52808 C 0.13818 -1.91101 0.86299 H -0.65849 -1.17092 2.72609 H 0.291 -2.95561 1.0882 H 0.81787 -2.18142 -1.23249 H -0.8468 1.13736 1.89067 S -2.19059 0.07251 -0.50256 O -2.24213 1.29623 -1.28973 O -1.37452 -1.1658 -1.33804 C 1.3754 -0.19013 -0.40935 C 0.85281 0.82113 0.54331 C 2.5082 -0.08809 -1.10509 H 3.17137 0.76453 -1.04136 H 2.85303 -0.84159 -1.79935 C 1.4448 1.98349 0.82869 H 2.37276 2.30528 0.37792 H 1.03901 2.70701 1.52009 Add virtual bond connecting atoms O11 and C3 Dist= 3.81D+00. The following ModRedundant input section has been read: B 2 9 F B 3 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 estimate D2E/DX2 ! ! R2 R(1,4) 1.3427 estimate D2E/DX2 ! ! R3 R(1,5) 1.083 estimate D2E/DX2 ! ! R4 R(2,8) 1.1045 estimate D2E/DX2 ! ! R5 R(2,9) 2.4264 Frozen ! ! R6 R(2,13) 1.51 estimate D2E/DX2 ! ! R7 R(3,4) 1.5145 estimate D2E/DX2 ! ! R8 R(3,7) 1.1084 estimate D2E/DX2 ! ! R9 R(3,11) 2.0179 Frozen ! ! R10 R(3,12) 1.5267 estimate D2E/DX2 ! ! R11 R(4,6) 1.0795 estimate D2E/DX2 ! ! R12 R(9,10) 1.456 estimate D2E/DX2 ! ! R13 R(9,11) 1.7022 estimate D2E/DX2 ! ! R14 R(12,13) 1.4843 estimate D2E/DX2 ! ! R15 R(12,14) 1.3333 estimate D2E/DX2 ! ! R16 R(13,17) 1.3353 estimate D2E/DX2 ! ! R17 R(14,15) 1.082 estimate D2E/DX2 ! ! R18 R(14,16) 1.0811 estimate D2E/DX2 ! ! R19 R(17,18) 1.0807 estimate D2E/DX2 ! ! R20 R(17,19) 1.0799 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.0985 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.6678 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2325 estimate D2E/DX2 ! ! A4 A(1,2,8) 113.9747 estimate D2E/DX2 ! ! A5 A(1,2,13) 110.1317 estimate D2E/DX2 ! ! A6 A(8,2,13) 113.013 estimate D2E/DX2 ! ! A7 A(4,3,7) 114.7162 estimate D2E/DX2 ! ! A8 A(4,3,11) 102.4937 estimate D2E/DX2 ! ! A9 A(4,3,12) 108.7493 estimate D2E/DX2 ! ! A10 A(7,3,11) 97.0427 estimate D2E/DX2 ! ! A11 A(7,3,12) 114.3263 estimate D2E/DX2 ! ! A12 A(11,3,12) 118.8543 estimate D2E/DX2 ! ! A13 A(1,4,3) 114.9748 estimate D2E/DX2 ! ! A14 A(1,4,6) 125.9868 estimate D2E/DX2 ! ! A15 A(3,4,6) 119.0203 estimate D2E/DX2 ! ! A16 A(10,9,11) 111.2874 estimate D2E/DX2 ! ! A17 A(3,11,9) 108.9409 estimate D2E/DX2 ! ! A18 A(3,12,13) 112.3626 estimate D2E/DX2 ! ! A19 A(3,12,14) 122.0542 estimate D2E/DX2 ! ! A20 A(13,12,14) 125.5829 estimate D2E/DX2 ! ! A21 A(2,13,12) 112.3542 estimate D2E/DX2 ! ! A22 A(2,13,17) 122.6032 estimate D2E/DX2 ! ! A23 A(12,13,17) 125.0393 estimate D2E/DX2 ! ! A24 A(12,14,15) 123.3873 estimate D2E/DX2 ! ! A25 A(12,14,16) 123.5578 estimate D2E/DX2 ! ! A26 A(15,14,16) 113.0509 estimate D2E/DX2 ! ! A27 A(13,17,18) 123.4183 estimate D2E/DX2 ! ! A28 A(13,17,19) 123.6052 estimate D2E/DX2 ! ! A29 A(18,17,19) 112.9688 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -178.9651 estimate D2E/DX2 ! ! D2 D(4,1,2,13) -50.7431 estimate D2E/DX2 ! ! D3 D(5,1,2,8) 0.674 estimate D2E/DX2 ! ! D4 D(5,1,2,13) 128.896 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -2.1025 estimate D2E/DX2 ! ! D6 D(2,1,4,6) 179.4746 estimate D2E/DX2 ! ! D7 D(5,1,4,3) 178.2852 estimate D2E/DX2 ! ! D8 D(5,1,4,6) -0.1377 estimate D2E/DX2 ! ! D9 D(1,2,13,12) 50.0791 estimate D2E/DX2 ! ! D10 D(1,2,13,17) -130.5481 estimate D2E/DX2 ! ! D11 D(8,2,13,12) 178.827 estimate D2E/DX2 ! ! D12 D(8,2,13,17) -1.8003 estimate D2E/DX2 ! ! D13 D(7,3,4,1) -177.3694 estimate D2E/DX2 ! ! D14 D(7,3,4,6) 1.1713 estimate D2E/DX2 ! ! D15 D(11,3,4,1) -73.4688 estimate D2E/DX2 ! ! D16 D(11,3,4,6) 105.072 estimate D2E/DX2 ! ! D17 D(12,3,4,1) 53.201 estimate D2E/DX2 ! ! D18 D(12,3,4,6) -128.2583 estimate D2E/DX2 ! ! D19 D(4,3,11,9) 65.7535 estimate D2E/DX2 ! ! D20 D(7,3,11,9) -176.9306 estimate D2E/DX2 ! ! D21 D(12,3,11,9) -54.1129 estimate D2E/DX2 ! ! D22 D(4,3,12,13) -50.3755 estimate D2E/DX2 ! ! D23 D(4,3,12,14) 129.8079 estimate D2E/DX2 ! ! D24 D(7,3,12,13) 179.9794 estimate D2E/DX2 ! ! D25 D(7,3,12,14) 0.1629 estimate D2E/DX2 ! ! D26 D(11,3,12,13) 66.2314 estimate D2E/DX2 ! ! D27 D(11,3,12,14) -113.5851 estimate D2E/DX2 ! ! D28 D(10,9,11,3) 105.1871 estimate D2E/DX2 ! ! D29 D(3,12,13,2) 0.0528 estimate D2E/DX2 ! ! D30 D(3,12,13,17) -179.3018 estimate D2E/DX2 ! ! D31 D(14,12,13,2) 179.8616 estimate D2E/DX2 ! ! D32 D(14,12,13,17) 0.507 estimate D2E/DX2 ! ! D33 D(3,12,14,15) 179.6864 estimate D2E/DX2 ! ! D34 D(3,12,14,16) 0.4635 estimate D2E/DX2 ! ! D35 D(13,12,14,15) -0.105 estimate D2E/DX2 ! ! D36 D(13,12,14,16) -179.3279 estimate D2E/DX2 ! ! D37 D(2,13,17,18) -178.7673 estimate D2E/DX2 ! ! D38 D(2,13,17,19) 0.148 estimate D2E/DX2 ! ! D39 D(12,13,17,18) 0.5241 estimate D2E/DX2 ! ! D40 D(12,13,17,19) 179.4395 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350286 -0.985763 1.704481 2 6 0 -0.458200 0.401751 1.164143 3 6 0 0.458221 -1.404843 -0.528083 4 6 0 0.138177 -1.911008 0.862993 5 1 0 -0.658488 -1.170923 2.726094 6 1 0 0.291001 -2.955607 1.088196 7 1 0 0.817874 -2.181416 -1.232485 8 1 0 -0.846803 1.137359 1.890673 9 16 0 -2.190591 0.072508 -0.502557 10 8 0 -2.242132 1.296230 -1.289732 11 8 0 -1.374517 -1.165803 -1.338042 12 6 0 1.375399 -0.190128 -0.409345 13 6 0 0.852812 0.821131 0.543309 14 6 0 2.508204 -0.088085 -1.105086 15 1 0 3.171369 0.764527 -1.041361 16 1 0 2.853033 -0.841587 -1.799347 17 6 0 1.444799 1.983492 0.828693 18 1 0 2.372755 2.305278 0.377920 19 1 0 1.039011 2.707008 1.520094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492919 0.000000 3 C 2.411152 2.639553 0.000000 4 C 1.342675 2.407324 1.514504 0.000000 5 H 1.083035 2.225558 3.448395 2.157208 0.000000 6 H 2.161329 3.440774 2.246150 1.079471 2.601795 7 H 3.379342 3.747658 1.108421 2.219490 4.344087 8 H 2.188343 1.104526 3.743829 3.364350 2.462023 9 S 3.062299 2.426411 3.033055 3.349959 3.783867 10 O 4.213298 3.162911 3.894587 4.537231 4.972085 11 O 3.215340 3.091568 2.017945 2.772748 4.126733 12 C 2.842408 2.487623 1.526711 2.472042 3.863888 13 C 2.461835 1.509989 2.501708 2.842092 3.319165 14 C 4.107366 3.766815 2.503840 3.579583 5.087083 15 H 4.796375 4.262584 3.511523 4.470493 5.710297 16 H 4.749616 4.614372 2.769205 3.949957 5.737496 17 C 3.578521 2.497166 3.780872 4.107988 4.239609 18 H 4.472770 3.500838 4.272152 4.796426 5.175551 19 H 3.949772 2.771742 4.630299 4.750722 4.401623 6 7 8 9 10 6 H 0.000000 7 H 2.502504 0.000000 8 H 4.323302 4.851756 0.000000 9 S 4.225905 3.829338 2.944015 0.000000 10 O 5.490849 4.632595 3.476659 1.455952 0.000000 11 O 3.444413 2.418510 4.000955 1.702183 2.610880 12 C 3.326623 2.225673 3.462728 3.576863 4.008849 13 C 3.856979 3.488546 2.191821 3.304024 3.628283 14 C 4.236645 2.693600 4.661798 4.739990 4.951375 15 H 5.164391 3.775453 4.988139 5.433214 5.445217 16 H 4.401249 2.501669 5.587599 5.287284 5.548934 17 C 5.078710 4.689131 2.663678 4.317424 4.307379 18 H 5.702202 5.014128 3.744063 5.156028 5.009633 19 H 5.728112 5.614471 2.481415 4.632714 4.544372 11 12 13 14 15 11 O 0.000000 12 C 3.062100 0.000000 13 C 3.528227 1.484349 0.000000 14 C 4.036244 1.333310 2.506831 0.000000 15 H 4.947653 2.129864 2.808930 1.082033 0.000000 16 H 4.264985 2.130706 3.500507 1.081051 1.804296 17 C 4.749878 2.502434 1.335281 3.026840 2.822060 18 H 5.388411 2.800278 2.130792 2.818837 2.241887 19 H 5.384489 3.497040 2.131974 4.106415 3.857620 16 17 18 19 16 H 0.000000 17 C 4.107407 0.000000 18 H 3.856672 1.080669 0.000000 19 H 5.186703 1.079896 1.801339 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171762 -0.807965 1.833345 2 6 0 0.033217 0.552969 1.235458 3 6 0 0.503789 -1.396008 -0.481308 4 6 0 0.436422 -1.806022 0.975083 5 1 0 0.060471 -0.918463 2.904965 6 1 0 0.575224 -2.844846 1.233613 7 1 0 0.677015 -2.230364 -1.190139 8 1 0 -0.166175 1.349535 1.974175 9 16 0 -2.007134 0.247600 -0.041720 10 8 0 -2.147482 1.428589 -0.881579 11 8 0 -1.436983 -1.083146 -0.936967 12 6 0 1.489090 -0.238089 -0.620056 13 6 0 1.217333 0.853775 0.348072 14 6 0 2.467322 -0.246054 -1.525989 15 1 0 3.174054 0.564406 -1.646319 16 1 0 2.629234 -1.055929 -2.223526 17 6 0 1.914119 1.989244 0.438488 18 1 0 2.751346 2.226413 -0.202329 19 1 0 1.690377 2.772999 1.146897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3488225 0.8557445 0.7823132 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.324583907617 -1.526832899402 3.464519047631 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.062771537731 1.044960562061 2.334677318443 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 0.952022824586 -2.638073655941 -0.909540686246 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.824718739420 -3.412887487369 1.842638988420 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.114273278951 -1.735644060464 5.489588023674 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.087015858591 -5.375979608310 2.331191661313 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 1.279372065126 -4.214777266965 -2.249037469860 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.314025249515 2.550252333212 3.730649665049 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 S9 Shell 9 SPD 6 bf 21 - 29 -3.792933940694 0.467896956651 -0.078840102534 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 O10 Shell 10 SP 6 bf 30 - 33 -4.058153184918 2.699642749508 -1.665942788638 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 O11 Shell 11 SP 6 bf 34 - 37 -2.715504522992 -2.046849731173 -1.770611019908 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 C12 Shell 12 SP 6 bf 38 - 41 2.813972308544 -0.449923132296 -1.171735731208 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 C13 Shell 13 SP 6 bf 42 - 45 2.300425659095 1.613400996503 0.657761608222 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 C14 Shell 14 SP 6 bf 46 - 49 4.662562455846 -0.464974997835 -2.883701031375 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 5.998092579501 1.066573434018 -3.111092408184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 4.968532386556 -1.995416650830 -4.201854815383 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 3.617159876501 3.759126875446 0.828622439879 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 5.199290419347 4.207310704603 -0.382345750373 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 3.194349519773 5.240208094634 2.167321480078 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4687902301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.932915265590E-01 A.U. after 23 cycles NFock= 22 Conv=0.48D-08 -V/T= 1.0028 ********************************************************************** 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 -- -1.14036 -1.09354 -1.01557 -0.98229 -0.96337 Alpha occ. eigenvalues -- -0.88169 -0.84974 -0.76898 -0.76013 -0.71040 Alpha occ. eigenvalues -- -0.63456 -0.61387 -0.60107 -0.55661 -0.54748 Alpha occ. eigenvalues -- -0.53906 -0.52077 -0.50501 -0.49528 -0.49115 Alpha occ. eigenvalues -- -0.47122 -0.45175 -0.44142 -0.42814 -0.40514 Alpha occ. eigenvalues -- -0.39549 -0.37680 -0.36594 -0.30441 Alpha virt. eigenvalues -- -0.04719 -0.03539 0.00999 0.02379 0.03305 Alpha virt. eigenvalues -- 0.04550 0.06954 0.11550 0.12447 0.13736 Alpha virt. eigenvalues -- 0.14794 0.15960 0.17717 0.18746 0.18845 Alpha virt. eigenvalues -- 0.19655 0.20156 0.20261 0.20279 0.20883 Alpha virt. eigenvalues -- 0.21192 0.21207 0.21367 0.21464 0.22296 Alpha virt. eigenvalues -- 0.22848 0.23835 0.25311 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14036 -1.09354 -1.01557 -0.98229 -0.96337 1 1 C 1S 0.03526 0.34411 0.40096 0.08175 -0.10262 2 1PX -0.00170 0.03312 0.00722 -0.00251 -0.01698 3 1PY 0.00610 -0.00694 -0.06310 0.10205 0.03012 4 1PZ -0.01686 -0.12308 -0.07731 0.01808 0.00795 5 2 C 1S 0.05826 0.27808 0.13747 0.27897 -0.00512 6 1PX -0.01462 0.08820 -0.03040 0.09666 -0.01314 7 1PY -0.00654 -0.08627 -0.12610 0.05594 0.02262 8 1PZ -0.02302 -0.03347 0.06308 -0.01117 -0.02876 9 3 C 1S 0.03153 0.34679 0.06312 -0.30472 -0.00895 10 1PX -0.00209 0.06824 -0.07581 -0.07352 -0.05733 11 1PY 0.01446 0.06615 -0.06189 0.00971 0.02101 12 1PZ 0.00979 0.08960 0.12850 0.01747 -0.03388 13 4 C 1S 0.02953 0.35192 0.36199 -0.13519 -0.10330 14 1PX -0.00234 -0.00127 -0.04022 -0.01799 -0.00953 15 1PY 0.01618 0.13147 0.09693 0.02320 -0.01695 16 1PZ -0.00302 -0.02348 0.07292 0.09142 -0.03077 17 5 H 1S 0.00939 0.10355 0.15072 0.04226 -0.04388 18 6 H 1S 0.00684 0.10454 0.12848 -0.06384 -0.04313 19 7 H 1S 0.00725 0.11444 0.00293 -0.15403 -0.00235 20 8 H 1S 0.02035 0.08502 0.04020 0.13979 -0.00268 21 9 S 1S 0.55348 -0.01563 0.04443 -0.00614 0.22699 22 1PX 0.01498 0.04599 0.03546 0.00887 0.11255 23 1PY 0.21832 -0.04837 -0.04958 0.01903 -0.29794 24 1PZ -0.23286 0.03717 0.01097 0.02389 -0.08226 25 1D 0 -0.00534 -0.00083 -0.00095 0.00043 -0.00470 26 1D+1 0.00709 0.00010 -0.00014 0.00266 -0.01669 27 1D-1 -0.06115 0.00977 0.00763 -0.00007 0.05564 28 1D+2 -0.05761 0.00882 0.00168 0.00258 -0.00462 29 1D-2 -0.02124 0.00020 -0.00303 0.00299 -0.01742 30 10 O 1S 0.66018 -0.09777 -0.05481 -0.00789 -0.30150 31 1PX 0.04072 0.00331 0.00422 0.00215 0.01582 32 1PY -0.26707 0.02882 0.00383 0.00591 -0.00907 33 1PZ 0.17660 -0.01983 -0.00689 0.00348 -0.04823 34 11 O 1S 0.13289 0.03721 0.09945 -0.07109 0.81292 35 1PX -0.02955 0.03157 0.00747 -0.02351 -0.04805 36 1PY 0.10475 0.00180 0.01752 -0.00373 0.15866 37 1PZ 0.04099 0.02065 0.03179 -0.01023 0.12173 38 12 C 1S 0.03484 0.41699 -0.35209 -0.22679 -0.00199 39 1PX -0.01052 -0.03143 -0.13703 -0.04600 -0.00390 40 1PY 0.00186 -0.00760 -0.07722 0.17933 0.02162 41 1PZ 0.00844 0.05081 0.09829 0.15077 -0.00291 42 13 C 1S 0.04140 0.36165 -0.23470 0.41163 0.03627 43 1PX -0.01337 -0.01084 -0.11699 0.01522 0.00729 44 1PY -0.00861 -0.07916 -0.05488 0.17284 0.02267 45 1PZ -0.00025 -0.01708 0.09861 0.10383 -0.00714 46 14 C 1S 0.01146 0.21792 -0.40019 -0.29873 -0.00098 47 1PX -0.00646 -0.08306 0.08089 0.07144 0.00026 48 1PY 0.00050 -0.00118 -0.02345 0.05729 0.00734 49 1PZ 0.00565 0.08253 -0.08445 -0.03160 -0.00111 50 15 H 1S 0.00376 0.07542 -0.16655 -0.08581 0.00331 51 16 H 1S 0.00347 0.07447 -0.14440 -0.14414 -0.00262 52 17 C 1S 0.01428 0.16487 -0.24662 0.43577 0.04873 53 1PX -0.00661 -0.04410 0.02083 -0.09071 -0.00688 54 1PY -0.00842 -0.08847 0.07855 -0.10331 -0.00956 55 1PZ -0.00030 -0.01090 0.03770 0.01933 -0.00307 56 18 H 1S 0.00414 0.06026 -0.11522 0.14855 0.01993 57 19 H 1S 0.00508 0.05162 -0.07765 0.18218 0.01882 6 7 8 9 10 O O O O O Eigenvalues -- -0.88169 -0.84974 -0.76898 -0.76013 -0.71040 1 1 C 1S -0.36107 0.12654 -0.02736 -0.07519 -0.27043 2 1PX 0.03232 0.02692 -0.06066 -0.00926 0.05515 3 1PY -0.08049 -0.29006 0.20135 -0.06616 -0.05623 4 1PZ -0.08133 0.01450 0.02945 -0.05543 -0.20978 5 2 C 1S -0.21449 -0.36950 0.29446 -0.05873 0.15959 6 1PX 0.03885 -0.04731 -0.07510 -0.07632 0.10320 7 1PY 0.09537 -0.01881 0.08485 0.00350 0.16753 8 1PZ -0.12060 0.03288 0.14282 -0.07857 -0.14727 9 3 C 1S 0.44670 -0.09966 0.26854 -0.03642 -0.11716 10 1PX 0.02693 -0.06192 -0.00513 0.03565 -0.10902 11 1PY -0.07048 -0.13103 -0.17010 0.00843 -0.14708 12 1PZ 0.03842 0.08233 -0.09944 0.07220 0.19015 13 4 C 1S 0.13045 0.35889 -0.08688 0.08006 0.27240 14 1PX 0.04973 -0.02559 0.00033 0.00387 0.02499 15 1PY -0.09130 -0.06800 -0.03735 -0.02858 -0.18129 16 1PZ -0.26132 0.13556 -0.17607 -0.00743 -0.08780 17 5 H 1S -0.20719 0.08031 0.00011 -0.06337 -0.25805 18 6 H 1S 0.07679 0.21614 -0.04093 0.05194 0.22490 19 7 H 1S 0.21581 -0.02195 0.24214 -0.04888 -0.06826 20 8 H 1S -0.10716 -0.15766 0.24039 -0.04655 0.07569 21 9 S 1S -0.06047 -0.04541 0.07891 0.58041 -0.04727 22 1PX -0.01628 -0.04864 0.03678 0.03350 0.01776 23 1PY 0.02436 -0.01492 0.02069 -0.07711 0.01227 24 1PZ -0.01788 -0.04385 0.05576 0.05881 0.00696 25 1D 0 -0.00126 0.00021 -0.00028 -0.00157 -0.00215 26 1D+1 -0.00203 -0.00362 0.00408 -0.00382 0.00146 27 1D-1 -0.00791 -0.00176 -0.00177 0.01923 0.00055 28 1D+2 -0.00022 -0.00786 0.00541 0.00317 0.00080 29 1D-2 -0.00023 -0.00284 0.00233 -0.00142 0.00285 30 10 O 1S 0.05481 0.05355 -0.06286 -0.51385 0.03707 31 1PX -0.00297 -0.01387 0.01406 0.03777 0.00499 32 1PY 0.00627 0.00043 -0.01340 -0.20470 0.02649 33 1PZ -0.00476 -0.01295 0.03132 0.14092 -0.01021 34 11 O 1S -0.00225 0.08545 -0.06001 -0.44158 0.03344 35 1PX 0.06902 -0.02338 0.05839 -0.10671 -0.00485 36 1PY -0.03409 -0.01079 -0.01460 0.19621 -0.02865 37 1PZ -0.00348 -0.00429 0.01587 0.13913 0.00144 38 12 C 1S -0.00583 -0.17107 -0.25790 0.01293 -0.20645 39 1PX -0.21327 0.15791 0.01786 0.00581 0.08101 40 1PY -0.09003 0.03149 -0.24138 0.01978 0.14197 41 1PZ 0.14783 -0.10086 -0.18174 0.01624 0.05303 42 13 C 1S 0.11133 -0.11723 -0.20835 -0.00704 0.19955 43 1PX 0.04622 0.21499 -0.09242 0.01841 -0.14590 44 1PY 0.06153 0.23180 0.21014 0.00164 -0.00180 45 1PZ -0.02605 -0.03921 0.21941 -0.04614 0.11044 46 14 C 1S -0.38817 0.16930 0.18063 -0.01112 0.19998 47 1PX -0.02703 0.07197 0.09355 -0.00092 0.20253 48 1PY -0.02589 0.03050 -0.10839 0.01430 0.05220 49 1PZ 0.01262 -0.04042 -0.15881 0.01302 -0.14001 50 15 H 1S -0.19484 0.12628 0.08916 0.00031 0.19959 51 16 H 1S -0.17309 0.08596 0.20164 -0.01725 0.14843 52 17 C 1S 0.18523 0.38014 0.18964 0.01999 -0.21010 53 1PX -0.01991 0.06432 0.00423 0.01418 -0.14795 54 1PY -0.01835 0.04730 0.15353 0.00413 -0.15411 55 1PZ 0.00050 -0.02708 0.09557 -0.01877 0.03025 56 18 H 1S 0.06795 0.22147 0.08489 0.02224 -0.19192 57 19 H 1S 0.08014 0.17653 0.18984 0.00214 -0.13892 11 12 13 14 15 O O O O O Eigenvalues -- -0.63456 -0.61387 -0.60107 -0.55661 -0.54748 1 1 C 1S -0.01226 -0.16017 -0.03102 -0.00055 0.04797 2 1PX 0.01491 0.03570 -0.12910 -0.03581 -0.02459 3 1PY 0.08017 -0.00510 0.21573 -0.16962 0.04565 4 1PZ -0.37204 -0.20276 0.01807 -0.17008 -0.25749 5 2 C 1S -0.02589 0.19171 0.13624 0.01041 -0.02856 6 1PX 0.00405 -0.06702 -0.21256 -0.08129 -0.03762 7 1PY -0.25253 0.13123 -0.06000 0.04836 -0.10718 8 1PZ -0.10745 0.04873 0.19264 -0.12670 0.10517 9 3 C 1S 0.01286 -0.20196 0.03667 -0.02378 0.00426 10 1PX -0.07476 0.10389 -0.14838 -0.16918 -0.06821 11 1PY 0.16363 0.16812 -0.20487 0.04157 -0.19479 12 1PZ 0.21811 0.15034 0.09492 -0.12891 0.08243 13 4 C 1S -0.05118 0.17182 0.03629 0.01024 0.01337 14 1PX -0.06367 0.05931 -0.03869 -0.14175 -0.09457 15 1PY 0.40050 -0.11796 -0.15427 0.12853 0.27717 16 1PZ -0.14703 0.05178 -0.21784 0.15491 -0.11724 17 5 H 1S -0.25753 -0.22120 -0.00540 -0.10860 -0.16218 18 6 H 1S -0.29839 0.17428 0.08319 -0.06672 -0.20622 19 7 H 1S -0.17736 -0.25113 0.06286 0.01689 0.05746 20 8 H 1S -0.17513 0.19332 0.14855 -0.01245 -0.02201 21 9 S 1S -0.03836 -0.05512 0.01954 0.03753 0.02010 22 1PX 0.05351 0.02930 0.04883 0.03937 -0.02412 23 1PY -0.02540 -0.03137 0.05429 0.37231 -0.11015 24 1PZ 0.01184 0.00347 0.10411 0.22884 -0.01194 25 1D 0 -0.00257 0.00179 -0.00613 -0.02986 0.00273 26 1D+1 -0.00088 0.00116 0.00646 0.01452 0.00007 27 1D-1 0.00182 0.01727 -0.00811 -0.06728 0.01543 28 1D+2 0.00450 0.00029 0.00270 -0.01194 0.00254 29 1D-2 -0.00341 0.00438 0.00385 0.01526 -0.00859 30 10 O 1S 0.06591 0.07347 0.00800 -0.19910 0.06806 31 1PX 0.01647 0.00670 0.02478 0.08241 -0.04599 32 1PY 0.05031 0.07010 0.04356 -0.06841 0.04343 33 1PZ -0.04044 -0.05434 0.05564 0.43097 -0.10234 34 11 O 1S -0.02603 0.02981 0.02750 0.18493 -0.05531 35 1PX 0.04199 -0.11028 0.09433 0.33483 -0.05999 36 1PY 0.01768 0.03285 -0.08906 -0.32735 0.03902 37 1PZ 0.05014 -0.00643 0.01861 -0.17383 0.09946 38 12 C 1S -0.08182 0.19556 0.02383 0.01388 -0.06385 39 1PX -0.10167 0.10779 0.15573 0.00510 0.33067 40 1PY -0.00168 -0.12445 0.26298 0.05297 -0.03425 41 1PZ 0.12106 -0.13505 0.04862 -0.14739 -0.21597 42 13 C 1S -0.10191 -0.20364 -0.10536 -0.00452 -0.00416 43 1PX -0.02636 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0.00000 0.93375 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.92897 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12362 47 1PX 0.00000 1.04361 48 1PY 0.00000 0.00000 1.11667 49 1PZ 0.00000 0.00000 0.00000 1.00742 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83234 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84276 52 17 C 1S 0.00000 1.11925 53 1PX 0.00000 0.00000 1.09960 54 1PY 0.00000 0.00000 0.00000 1.05769 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.12271 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84035 57 19 H 1S 0.00000 0.83600 Gross orbital populations: 1 1 1 C 1S 1.11966 2 1PX 0.86721 3 1PY 0.97172 4 1PZ 1.03468 5 2 C 1S 1.16669 6 1PX 1.11262 7 1PY 1.02375 8 1PZ 1.11659 9 3 C 1S 1.16595 10 1PX 0.66136 11 1PY 0.95625 12 1PZ 0.96474 13 4 C 1S 1.12069 14 1PX 1.14335 15 1PY 1.08502 16 1PZ 0.99601 17 5 H 1S 0.86211 18 6 H 1S 0.82590 19 7 H 1S 0.86308 20 8 H 1S 0.84635 21 9 S 1S 1.88985 22 1PX 0.92945 23 1PY 0.75975 24 1PZ 0.90497 25 1D 0 0.05695 26 1D+1 0.03475 27 1D-1 0.08393 28 1D+2 0.10525 29 1D-2 0.08429 30 10 O 1S 1.88476 31 1PX 1.65240 32 1PY 1.44692 33 1PZ 1.61767 34 11 O 1S 1.95008 35 1PX 1.48452 36 1PY 1.51357 37 1PZ 1.71906 38 12 C 1S 1.10935 39 1PX 0.96770 40 1PY 0.99097 41 1PZ 0.99032 42 13 C 1S 1.08660 43 1PX 0.92841 44 1PY 0.93375 45 1PZ 0.92897 46 14 C 1S 1.12362 47 1PX 1.04361 48 1PY 1.11667 49 1PZ 1.00742 50 15 H 1S 0.83234 51 16 H 1S 0.84276 52 17 C 1S 1.11925 53 1PX 1.09960 54 1PY 1.05769 55 1PZ 1.12271 56 18 H 1S 0.84035 57 19 H 1S 0.83600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993276 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.419656 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.748293 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.345072 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862109 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825897 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863084 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846349 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.849187 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.601747 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.667234 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058344 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.877730 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.291331 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832339 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842761 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.399247 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840350 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.835995 Mulliken charges: 1 1 C 0.006724 2 C -0.419656 3 C 0.251707 4 C -0.345072 5 H 0.137891 6 H 0.174103 7 H 0.136916 8 H 0.153651 9 S 1.150813 10 O -0.601747 11 O -0.667234 12 C -0.058344 13 C 0.122270 14 C -0.291331 15 H 0.167661 16 H 0.157239 17 C -0.399247 18 H 0.159650 19 H 0.164005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.144615 2 C -0.266005 3 C 0.388623 4 C -0.170969 9 S 1.150813 10 O -0.601747 11 O -0.667234 12 C -0.058344 13 C 0.122270 14 C 0.033570 17 C -0.075592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2810 Y= -1.5939 Z= 3.2964 Tot= 4.3139 N-N= 3.384687902301D+02 E-N=-6.062297945246D+02 KE=-3.389871816241D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.140356 -0.870917 2 O -1.093543 -1.093787 3 O -1.015566 -1.012818 4 O -0.982285 -0.991112 5 O -0.963368 -0.783695 6 O -0.881692 -0.883688 7 O -0.849740 -0.863151 8 O -0.768981 -0.771219 9 O -0.760131 -0.627560 10 O -0.710404 -0.722204 11 O -0.634561 -0.625547 12 O -0.613866 -0.620162 13 O -0.601069 -0.577668 14 O -0.556615 -0.431408 15 O -0.547475 -0.511112 16 O -0.539056 -0.429919 17 O -0.520774 -0.520757 18 O -0.505008 -0.502866 19 O -0.495285 -0.479847 20 O -0.491148 -0.356995 21 O -0.471221 -0.394295 22 O -0.451751 -0.444795 23 O -0.441424 -0.448112 24 O -0.428139 -0.370300 25 O -0.405143 -0.359280 26 O -0.395490 -0.291003 27 O -0.376803 -0.313089 28 O -0.365941 -0.333693 29 O -0.304406 -0.318363 30 V -0.047188 -0.297648 31 V -0.035394 -0.189188 32 V 0.009994 -0.268464 33 V 0.023786 -0.124956 34 V 0.033046 -0.218193 35 V 0.045502 -0.135092 36 V 0.069536 -0.247358 37 V 0.115503 -0.218973 38 V 0.124472 -0.220290 39 V 0.137356 -0.236539 40 V 0.147945 -0.202001 41 V 0.159599 -0.233887 42 V 0.177172 -0.256180 43 V 0.187458 -0.092940 44 V 0.188445 -0.181421 45 V 0.196554 -0.223502 46 V 0.201564 -0.225764 47 V 0.202615 -0.162053 48 V 0.202787 -0.182228 49 V 0.208834 -0.197785 50 V 0.211920 -0.123185 51 V 0.212073 -0.257342 52 V 0.213672 -0.217952 53 V 0.214640 -0.110108 54 V 0.222965 -0.242899 55 V 0.228475 -0.233807 56 V 0.238349 -0.253796 57 V 0.253110 -0.024714 Total kinetic energy from orbitals=-3.389871816241D+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 -0.011622258 0.045797227 -0.009109996 2 6 0.000926539 -0.021106991 0.011026983 3 6 -0.004315216 -0.024494836 0.025900604 4 6 0.003289458 0.004101116 -0.053836968 5 1 -0.003004825 -0.001232489 -0.000493707 6 1 -0.002866460 -0.000488542 -0.002454949 7 1 -0.015723734 0.008931376 -0.002820981 8 1 -0.004134865 -0.004635001 -0.012412198 9 16 0.072691232 -0.034694269 -0.020773078 10 8 0.000132534 -0.009104232 0.012725741 11 8 0.030296286 0.048720798 0.070616640 12 6 -0.037530629 -0.002003164 -0.009436252 13 6 -0.031048347 -0.008432169 -0.005887902 14 6 0.000231631 -0.003103800 -0.003700317 15 1 0.001128364 -0.000400624 0.002147814 16 1 0.000134533 0.000082654 -0.001187285 17 6 0.001633874 0.002671151 -0.001141938 18 1 -0.000040739 -0.000319529 0.001224099 19 1 -0.000177377 -0.000288676 -0.000386310 ------------------------------------------------------------------- Cartesian Forces: Max 0.072691232 RMS 0.021237747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075587166 RMS 0.015640274 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00238 0.00847 0.01211 0.01267 0.01315 Eigenvalues --- 0.01557 0.01685 0.02064 0.02592 0.02945 Eigenvalues --- 0.02946 0.02971 0.02971 0.04578 0.05392 Eigenvalues --- 0.08261 0.10035 0.10845 0.15092 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18806 0.21478 0.22194 0.24998 0.25000 Eigenvalues --- 0.25000 0.28521 0.29179 0.30413 0.31777 Eigenvalues --- 0.32768 0.33187 0.33233 0.35622 0.35630 Eigenvalues --- 0.35750 0.35868 0.35914 0.36007 0.36058 Eigenvalues --- 0.53935 0.58276 0.58731 0.933301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.22080283D-02 EMin= 2.37502656D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.10213851 RMS(Int)= 0.00426615 Iteration 2 RMS(Cart)= 0.00597041 RMS(Int)= 0.00168491 Iteration 3 RMS(Cart)= 0.00000970 RMS(Int)= 0.00168490 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00168490 Iteration 1 RMS(Cart)= 0.00009265 RMS(Int)= 0.00002253 Iteration 2 RMS(Cart)= 0.00000918 RMS(Int)= 0.00002352 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00002372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82121 -0.03528 0.00000 -0.07913 -0.07913 2.74207 R2 2.53729 0.02472 0.00000 0.03320 0.03309 2.57038 R3 2.04664 0.00060 0.00000 0.00125 0.00125 2.04789 R4 2.08725 -0.00980 0.00000 -0.02178 -0.02178 2.06547 R5 4.58525 -0.05195 0.00000 0.00000 0.00000 4.58525 R6 2.85347 -0.02254 0.00000 -0.04981 -0.04993 2.80354 R7 2.86200 -0.04233 0.00000 -0.10080 -0.10090 2.76110 R8 2.09461 -0.00957 0.00000 -0.02150 -0.02150 2.07311 R9 3.81336 -0.07101 0.00000 0.00000 0.00000 3.81336 R10 2.88507 -0.02622 0.00000 -0.06680 -0.06674 2.81833 R11 2.03991 -0.00045 0.00000 -0.00092 -0.00092 2.03898 R12 2.75135 -0.01454 0.00000 -0.01260 -0.01260 2.73875 R13 3.21666 -0.07559 0.00000 -0.15762 -0.15753 3.05912 R14 2.80501 0.00409 0.00000 0.00912 0.00905 2.81406 R15 2.51959 0.00244 0.00000 0.00325 0.00325 2.52285 R16 2.52332 0.00236 0.00000 0.00317 0.00317 2.52649 R17 2.04475 0.00050 0.00000 0.00105 0.00105 2.04579 R18 2.04289 0.00075 0.00000 0.00155 0.00155 2.04444 R19 2.04217 -0.00064 0.00000 -0.00133 -0.00133 2.04084 R20 2.04071 -0.00037 0.00000 -0.00077 -0.00077 2.03993 A1 2.02630 0.00172 0.00000 0.02735 0.02552 2.05182 A2 2.07114 -0.00030 0.00000 -0.01145 -0.01059 2.06056 A3 2.18572 -0.00141 0.00000 -0.01581 -0.01494 2.17078 A4 1.98923 0.00563 0.00000 0.05031 0.04561 2.03485 A5 1.92216 0.00728 0.00000 0.05309 0.04659 1.96875 A6 1.97245 0.00447 0.00000 0.04490 0.04038 2.01283 A7 2.00217 0.00230 0.00000 0.03872 0.03400 2.03618 A8 1.78885 0.00172 0.00000 -0.02026 -0.01871 1.77015 A9 1.89803 0.00953 0.00000 0.06174 0.05616 1.95419 A10 1.69372 -0.00259 0.00000 -0.03535 -0.03398 1.65973 A11 1.99537 0.00813 0.00000 0.05254 0.04642 2.04179 A12 2.07440 -0.02210 0.00000 -0.11878 -0.11780 1.95660 A13 2.00669 0.00373 0.00000 0.03309 0.03119 2.03788 A14 2.19888 -0.00041 0.00000 -0.01062 -0.00968 2.18921 A15 2.07730 -0.00328 0.00000 -0.02232 -0.02138 2.05592 A16 1.94233 0.01428 0.00000 0.04036 0.04036 1.98269 A17 1.90138 0.00607 0.00000 -0.00081 -0.00249 1.89888 A18 1.96110 0.00425 0.00000 0.02556 0.02349 1.98459 A19 2.13025 -0.00610 0.00000 -0.02398 -0.02298 2.10727 A20 2.19184 0.00185 0.00000 -0.00154 -0.00055 2.19129 A21 1.96095 0.00309 0.00000 0.02902 0.02667 1.98762 A22 2.13983 -0.00120 0.00000 -0.01339 -0.01239 2.12744 A23 2.18235 -0.00186 0.00000 -0.01535 -0.01434 2.16801 A24 2.15351 -0.00103 0.00000 -0.00411 -0.00413 2.14938 A25 2.15649 0.00092 0.00000 0.00374 0.00371 2.16020 A26 1.97311 0.00012 0.00000 0.00051 0.00049 1.97360 A27 2.15406 0.00069 0.00000 0.00280 0.00279 2.15685 A28 2.15732 -0.00059 0.00000 -0.00236 -0.00237 2.15495 A29 1.97168 -0.00009 0.00000 -0.00034 -0.00034 1.97133 D1 -3.12353 -0.00450 0.00000 -0.04309 -0.04375 3.11591 D2 -0.88563 0.01242 0.00000 0.10469 0.10648 -0.77916 D3 0.01176 -0.00357 0.00000 -0.02885 -0.02968 -0.01791 D4 2.24966 0.01335 0.00000 0.11893 0.12055 2.37021 D5 -0.03670 0.00392 0.00000 0.02177 0.02199 -0.01470 D6 3.13242 0.00186 0.00000 0.01547 0.01548 -3.13529 D7 3.11166 0.00292 0.00000 0.00644 0.00692 3.11858 D8 -0.00240 0.00086 0.00000 0.00014 0.00040 -0.00200 D9 0.87405 -0.01485 0.00000 -0.12585 -0.12688 0.74717 D10 -2.27849 -0.01157 0.00000 -0.09924 -0.10004 -2.37853 D11 3.12112 0.00251 0.00000 0.02329 0.02412 -3.13794 D12 -0.03142 0.00579 0.00000 0.04990 0.05096 0.01954 D13 -3.09568 0.00451 0.00000 0.03695 0.03766 -3.05802 D14 0.02044 0.00646 0.00000 0.04290 0.04378 0.06422 D15 -1.28227 0.00321 0.00000 -0.00126 -0.00068 -1.28295 D16 1.83385 0.00516 0.00000 0.00469 0.00544 1.83929 D17 0.92853 -0.01684 0.00000 -0.12081 -0.12233 0.80620 D18 -2.23853 -0.01490 0.00000 -0.11486 -0.11622 -2.35475 D19 1.14762 0.00169 0.00000 0.02043 0.02146 1.16908 D20 -3.08802 0.00373 0.00000 0.04508 0.04270 -3.04532 D21 -0.94445 0.00086 0.00000 0.02497 0.02609 -0.91836 D22 -0.87922 0.01217 0.00000 0.09379 0.09619 -0.78302 D23 2.26558 0.00960 0.00000 0.08099 0.08343 2.34901 D24 3.14123 -0.00587 0.00000 -0.05561 -0.05753 3.08370 D25 0.00284 -0.00844 0.00000 -0.06841 -0.07030 -0.06746 D26 1.15596 0.00742 0.00000 0.03779 0.03712 1.19308 D27 -1.98243 0.00485 0.00000 0.02499 0.02436 -1.95808 D28 1.83586 -0.00657 0.00000 -0.08651 -0.08651 1.74935 D29 0.00092 0.00134 0.00000 0.02040 0.02041 0.02133 D30 -3.12941 -0.00204 0.00000 -0.00701 -0.00717 -3.13658 D31 3.13918 0.00400 0.00000 0.03369 0.03385 -3.11016 D32 0.00885 0.00062 0.00000 0.00629 0.00627 0.01512 D33 3.13612 0.00346 0.00000 0.02812 0.02802 -3.11904 D34 0.00809 0.00219 0.00000 0.01484 0.01475 0.02284 D35 -0.00183 0.00054 0.00000 0.01352 0.01362 0.01179 D36 -3.12986 -0.00074 0.00000 0.00025 0.00034 -3.12952 D37 -3.12008 -0.00274 0.00000 -0.02429 -0.02409 3.13901 D38 0.00258 -0.00208 0.00000 -0.01740 -0.01720 -0.01462 D39 0.00915 0.00100 0.00000 0.00605 0.00585 0.01500 D40 3.13181 0.00166 0.00000 0.01294 0.01274 -3.13863 Item Value Threshold Converged? Maximum Force 0.075519 0.000450 NO RMS Force 0.012695 0.000300 NO Maximum Displacement 0.630749 0.001800 NO RMS Displacement 0.104527 0.001200 NO Predicted change in Energy=-3.155072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356785 -0.998718 1.725821 2 6 0 -0.425497 0.376637 1.268432 3 6 0 0.510608 -1.450428 -0.469242 4 6 0 0.124429 -1.927710 0.856619 5 1 0 -0.697516 -1.219430 2.730606 6 1 0 0.225230 -2.982395 1.060786 7 1 0 0.821665 -2.211785 -1.195245 8 1 0 -0.837688 1.105714 1.970710 9 16 0 -2.010800 0.109729 -0.548996 10 8 0 -1.908354 1.371941 -1.253804 11 8 0 -1.291282 -1.121029 -1.315876 12 6 0 1.332491 -0.208008 -0.397407 13 6 0 0.801527 0.806960 0.554143 14 6 0 2.439026 -0.078391 -1.132996 15 1 0 3.075100 0.796860 -1.096366 16 1 0 2.793072 -0.831304 -1.824532 17 6 0 1.368934 1.996587 0.778414 18 1 0 2.262593 2.336312 0.276135 19 1 0 0.974884 2.722580 1.473358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451043 0.000000 3 C 2.403064 2.689604 0.000000 4 C 1.360186 2.404584 1.461109 0.000000 5 H 1.083699 2.181600 3.428112 2.165429 0.000000 6 H 2.171633 3.427778 2.183885 1.078984 2.597654 7 H 3.375338 3.784844 1.097042 2.185631 4.324926 8 H 2.172526 1.093000 3.782212 3.371725 2.450180 9 S 3.023113 2.426411 2.966134 3.268962 3.774541 10 O 4.111636 3.090496 3.799037 4.412912 4.904778 11 O 3.184362 3.109860 2.017945 2.715641 4.090996 12 C 2.826123 2.491455 1.491395 2.447319 3.863724 13 C 2.444379 1.483568 2.495546 2.833438 3.330221 14 C 4.103218 3.765554 2.458018 3.568740 5.105613 15 H 4.792355 4.245354 3.467017 4.465858 5.739666 16 H 4.749172 4.624363 2.725760 3.938570 5.751880 17 C 3.584346 2.466644 3.765008 4.117647 4.292322 18 H 4.481646 3.471427 4.238448 4.805267 5.237363 19 H 3.960447 2.739801 4.626365 4.767477 4.462851 6 7 8 9 10 6 H 0.000000 7 H 2.457489 0.000000 8 H 4.320925 4.876733 0.000000 9 S 4.141553 3.718861 2.952473 0.000000 10 O 5.373058 4.505500 3.408033 1.449286 0.000000 11 O 3.378316 2.380935 3.995719 1.618819 2.568955 12 C 3.324091 2.216441 3.470377 3.361775 3.705770 13 C 3.866267 3.489066 2.186994 3.100360 3.306256 14 C 4.259908 2.677891 4.666042 4.491926 4.584514 15 H 5.201715 3.760278 4.981190 5.161215 5.018996 16 H 4.421094 2.487605 5.598064 5.058629 5.223354 17 C 5.116450 4.680302 2.661654 4.092048 3.906495 18 H 5.749363 4.992637 3.741350 4.888804 4.546154 19 H 5.768791 5.611852 2.479321 4.453226 4.192219 11 12 13 14 15 11 O 0.000000 12 C 2.925983 0.000000 13 C 3.404990 1.489137 0.000000 14 C 3.877594 1.335032 2.512307 0.000000 15 H 4.774073 2.129551 2.809522 1.082587 0.000000 16 H 4.126091 2.135060 3.508312 1.081873 1.805736 17 C 4.602426 2.498824 1.336960 3.017303 2.804487 18 H 5.207469 2.791471 2.133288 2.801351 2.216718 19 H 5.262002 3.495138 2.131810 4.096613 3.837029 16 17 18 19 16 H 0.000000 17 C 4.098837 0.000000 18 H 3.837708 1.079965 0.000000 19 H 5.178029 1.079486 1.800206 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108616 -0.995838 1.779054 2 6 0 0.033614 0.398154 1.383215 3 6 0 0.500242 -1.406060 -0.556126 4 6 0 0.353820 -1.914052 0.805984 5 1 0 -0.040998 -1.237590 2.824795 6 1 0 0.429680 -2.979806 0.956387 7 1 0 0.616969 -2.153642 -1.350479 8 1 0 -0.188677 1.119805 2.173440 9 16 0 -1.890331 0.287119 -0.091091 10 8 0 -1.853067 1.568902 -0.766425 11 8 0 -1.409796 -0.948826 -1.019585 12 6 0 1.392788 -0.212608 -0.613523 13 6 0 1.120161 0.790784 0.452501 14 6 0 2.339311 -0.112822 -1.549711 15 1 0 3.021214 0.725464 -1.615142 16 1 0 2.505377 -0.855607 -2.318568 17 6 0 1.790379 1.939012 0.593364 18 1 0 2.586814 2.250522 -0.066163 19 1 0 1.584224 2.656916 1.372724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3140563 0.9405838 0.8500002 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 342.6150379681 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998862 -0.045882 0.008070 0.010171 Ang= -5.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.553086843344E-01 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 1.0016 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 -0.009926204 0.038645063 -0.001851716 2 6 0.001304270 -0.022819155 0.005754336 3 6 -0.005499917 -0.022079654 0.020999596 4 6 0.007110405 -0.002217802 -0.040570316 5 1 -0.004406961 -0.003733378 -0.000211070 6 1 -0.005248763 -0.002124881 0.000890622 7 1 -0.009802270 0.004985994 -0.004798074 8 1 -0.004605422 -0.001078941 -0.007677588 9 16 0.051314944 -0.032311966 -0.020501433 10 8 -0.003262789 -0.005230769 0.009511077 11 8 0.015204532 0.041300589 0.057396427 12 6 -0.023984454 0.006460579 -0.007813172 13 6 -0.014385624 -0.003762000 -0.007741593 14 6 0.003429779 0.000466636 -0.002772005 15 1 0.000819524 -0.000214208 0.001024091 16 1 -0.000314426 0.000382997 -0.000564333 17 6 0.002572026 0.003411281 -0.001363236 18 1 -0.000085367 -0.000099706 0.000649771 19 1 -0.000233283 0.000019322 -0.000361385 ------------------------------------------------------------------- Cartesian Forces: Max 0.057396427 RMS 0.016523122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060048033 RMS 0.011030588 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.80D-02 DEPred=-3.16D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 5.0454D-01 1.3941D+00 Trust test= 1.20D+00 RLast= 4.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.558 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.90290. Iteration 1 RMS(Cart)= 0.17099869 RMS(Int)= 0.01938474 Iteration 2 RMS(Cart)= 0.02967353 RMS(Int)= 0.00832702 Iteration 3 RMS(Cart)= 0.00032858 RMS(Int)= 0.00832426 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00832426 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00832426 Iteration 1 RMS(Cart)= 0.00049196 RMS(Int)= 0.00012656 Iteration 2 RMS(Cart)= 0.00005357 RMS(Int)= 0.00013255 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00013389 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00013405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74207 -0.02445 -0.15058 0.00000 -0.15049 2.59158 R2 2.57038 0.02037 0.06297 0.00000 0.06246 2.63284 R3 2.04789 0.00195 0.00239 0.00000 0.00239 2.05028 R4 2.06547 -0.00392 -0.04145 0.00000 -0.04145 2.02402 R5 4.58525 -0.03337 0.00000 0.00000 0.00000 4.58525 R6 2.80354 -0.00579 -0.09501 0.00000 -0.09595 2.70759 R7 2.76110 -0.02647 -0.19201 0.00000 -0.19254 2.56855 R8 2.07311 -0.00306 -0.04092 0.00000 -0.04092 2.03219 R9 3.81336 -0.04599 0.00000 0.00000 0.00000 3.81336 R10 2.81833 -0.00578 -0.12699 0.00000 -0.12676 2.69157 R11 2.03898 0.00176 -0.00175 0.00000 -0.00175 2.03723 R12 2.73875 -0.00941 -0.02397 0.00000 -0.02397 2.71479 R13 3.05912 -0.06005 -0.29977 0.00000 -0.29903 2.76010 R14 2.81406 -0.00002 0.01722 0.00000 0.01644 2.83050 R15 2.52285 0.00460 0.00619 0.00000 0.00619 2.52904 R16 2.52649 0.00374 0.00604 0.00000 0.00604 2.53252 R17 2.04579 0.00034 0.00199 0.00000 0.00199 2.04779 R18 2.04444 -0.00001 0.00296 0.00000 0.00296 2.04740 R19 2.04084 -0.00040 -0.00253 0.00000 -0.00253 2.03831 R20 2.03993 -0.00013 -0.00147 0.00000 -0.00147 2.03846 A1 2.05182 0.00003 0.04855 0.00000 0.04023 2.09205 A2 2.06056 0.00270 -0.02015 0.00000 -0.01627 2.04428 A3 2.17078 -0.00274 -0.02842 0.00000 -0.02445 2.14634 A4 2.03485 0.00157 0.08680 0.00000 0.06370 2.09854 A5 1.96875 0.00896 0.08865 0.00000 0.05390 2.02264 A6 2.01283 0.00066 0.07684 0.00000 0.05447 2.06730 A7 2.03618 0.00005 0.06470 0.00000 0.04183 2.07801 A8 1.77015 -0.00212 -0.03560 0.00000 -0.02862 1.74153 A9 1.95419 0.01031 0.10686 0.00000 0.07572 2.02991 A10 1.65973 0.00095 -0.06467 0.00000 -0.05689 1.60284 A11 2.04179 0.00259 0.08833 0.00000 0.05597 2.09776 A12 1.95660 -0.01729 -0.22416 0.00000 -0.21779 1.73881 A13 2.03788 -0.00080 0.05935 0.00000 0.05046 2.08834 A14 2.18921 -0.00205 -0.01842 0.00000 -0.01402 2.17518 A15 2.05592 0.00283 -0.04068 0.00000 -0.03628 2.01964 A16 1.98269 0.01718 0.07680 0.00000 0.07680 2.05949 A17 1.89888 0.00997 -0.00474 0.00000 -0.01290 1.88598 A18 1.98459 0.00027 0.04470 0.00000 0.03524 2.01982 A19 2.10727 0.00044 -0.04373 0.00000 -0.03921 2.06805 A20 2.19129 -0.00072 -0.00104 0.00000 0.00348 2.19477 A21 1.98762 -0.00031 0.05075 0.00000 0.03968 2.02730 A22 2.12744 0.00186 -0.02357 0.00000 -0.01904 2.10840 A23 2.16801 -0.00157 -0.02729 0.00000 -0.02263 2.14537 A24 2.14938 -0.00023 -0.00787 0.00000 -0.00799 2.14139 A25 2.16020 0.00023 0.00707 0.00000 0.00694 2.16715 A26 1.97360 0.00000 0.00093 0.00000 0.00081 1.97441 A27 2.15685 0.00039 0.00531 0.00000 0.00528 2.16212 A28 2.15495 -0.00028 -0.00451 0.00000 -0.00454 2.15041 A29 1.97133 -0.00011 -0.00065 0.00000 -0.00068 1.97065 D1 3.11591 -0.00455 -0.08324 0.00000 -0.08451 3.03140 D2 -0.77916 0.00887 0.20262 0.00000 0.20834 -0.57082 D3 -0.01791 -0.00220 -0.05647 0.00000 -0.05863 -0.07655 D4 2.37021 0.01122 0.22939 0.00000 0.23421 2.60442 D5 -0.01470 0.00227 0.04185 0.00000 0.04193 0.02723 D6 -3.13529 0.00314 0.02945 0.00000 0.02916 -3.10613 D7 3.11858 -0.00022 0.01316 0.00000 0.01455 3.13312 D8 -0.00200 0.00065 0.00076 0.00000 0.00177 -0.00023 D9 0.74717 -0.00980 -0.24144 0.00000 -0.24292 0.50425 D10 -2.37853 -0.00872 -0.19036 0.00000 -0.19109 -2.56962 D11 -3.13794 0.00379 0.04590 0.00000 0.04859 -3.08935 D12 0.01954 0.00487 0.09698 0.00000 0.10042 0.11997 D13 -3.05802 0.00491 0.07167 0.00000 0.07325 -2.98477 D14 0.06422 0.00404 0.08331 0.00000 0.08508 0.14931 D15 -1.28295 0.00485 -0.00129 0.00000 0.00239 -1.28057 D16 1.83929 0.00398 0.01035 0.00000 0.01422 1.85350 D17 0.80620 -0.01190 -0.23279 0.00000 -0.23787 0.56833 D18 -2.35475 -0.01276 -0.22115 0.00000 -0.22604 -2.58079 D19 1.16908 0.00276 0.04084 0.00000 0.04528 1.21436 D20 -3.04532 0.00262 0.08126 0.00000 0.06938 -2.97594 D21 -0.91836 -0.00012 0.04964 0.00000 0.05515 -0.86321 D22 -0.78302 0.00948 0.18305 0.00000 0.19189 -0.59114 D23 2.34901 0.00827 0.15876 0.00000 0.16830 2.51731 D24 3.08370 -0.00626 -0.10948 0.00000 -0.11681 2.96689 D25 -0.06746 -0.00747 -0.13377 0.00000 -0.14039 -0.20785 D26 1.19308 0.00259 0.07064 0.00000 0.06630 1.25938 D27 -1.95808 0.00138 0.04635 0.00000 0.04271 -1.91537 D28 1.74935 -0.00188 -0.16461 0.00000 -0.16461 1.58474 D29 0.02133 0.00005 0.03884 0.00000 0.03930 0.06064 D30 -3.13658 -0.00102 -0.01365 0.00000 -0.01368 3.13293 D31 -3.11016 0.00133 0.06442 0.00000 0.06510 -3.04505 D32 0.01512 0.00025 0.01193 0.00000 0.01212 0.02724 D33 -3.11904 0.00177 0.05333 0.00000 0.05264 -3.06640 D34 0.02284 0.00131 0.02806 0.00000 0.02738 0.05021 D35 0.01179 0.00042 0.02592 0.00000 0.02660 0.03839 D36 -3.12952 -0.00005 0.00065 0.00000 0.00134 -3.12818 D37 3.13901 -0.00098 -0.04585 0.00000 -0.04479 3.09423 D38 -0.01462 -0.00093 -0.03273 0.00000 -0.03167 -0.04628 D39 0.01500 0.00019 0.01113 0.00000 0.01007 0.02506 D40 -3.13863 0.00025 0.02425 0.00000 0.02319 -3.11545 Item Value Threshold Converged? Maximum Force 0.059983 0.000450 NO RMS Force 0.009345 0.000300 NO Maximum Displacement 1.196940 0.001800 NO RMS Displacement 0.194612 0.001200 NO Predicted change in Energy=-3.493151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357636 -1.001432 1.752275 2 6 0 -0.361938 0.331547 1.429940 3 6 0 0.598907 -1.515191 -0.365149 4 6 0 0.115217 -1.935886 0.833406 5 1 0 -0.761948 -1.277607 2.720471 6 1 0 0.124602 -3.001947 0.993501 7 1 0 0.824894 -2.244594 -1.122355 8 1 0 -0.815641 1.044211 2.088309 9 16 0 -1.658364 0.180330 -0.615514 10 8 0 -1.274960 1.464008 -1.134166 11 8 0 -1.130368 -1.011181 -1.274921 12 6 0 1.250382 -0.248627 -0.373472 13 6 0 0.700085 0.771835 0.574867 14 6 0 2.305447 -0.078701 -1.179100 15 1 0 2.892706 0.831947 -1.190256 16 1 0 2.674932 -0.831724 -1.864867 17 6 0 1.208925 2.006044 0.692431 18 1 0 2.035105 2.374306 0.104858 19 1 0 0.831291 2.736783 1.390299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371405 0.000000 3 C 2.379582 2.748820 0.000000 4 C 1.393238 2.392651 1.359219 0.000000 5 H 1.084962 2.101155 3.380743 2.182605 0.000000 6 H 2.193251 3.396967 2.069140 1.078057 2.596487 7 H 3.347734 3.815663 1.075388 2.103317 4.268541 8 H 2.123050 1.071067 3.817190 3.364855 2.406938 9 S 2.948708 2.426411 2.834209 3.118225 3.749391 10 O 3.905307 2.948002 3.602553 4.166918 4.757926 11 O 3.124281 3.116036 2.017945 2.617557 4.021178 12 C 2.769700 2.487664 1.424315 2.364740 3.831547 13 C 2.376877 1.432794 2.474744 2.782206 3.307775 14 C 4.066498 3.753710 2.374510 3.506626 5.104208 15 H 4.752315 4.208151 3.383988 4.412546 5.753304 16 H 4.723239 4.629420 2.650691 3.879690 5.747720 17 C 3.552787 2.411529 3.726889 4.093273 4.333550 18 H 4.453628 3.416800 4.172741 4.774360 5.291636 19 H 3.939395 2.685243 4.605962 4.759908 4.519192 6 7 8 9 10 6 H 0.000000 7 H 2.353899 0.000000 8 H 4.295818 4.880159 0.000000 9 S 3.986827 3.507665 2.960934 0.000000 10 O 5.141060 4.261837 3.282003 1.436602 0.000000 11 O 3.268615 2.316815 3.954113 1.460581 2.483401 12 C 3.273648 2.173879 3.464137 2.950151 3.144699 13 C 3.840296 3.463378 2.159194 2.707243 2.701981 14 C 4.245191 2.624185 4.655972 4.012047 3.898883 15 H 5.208642 3.707501 4.954380 4.633268 4.215696 16 H 4.402763 2.443393 5.597395 4.621967 4.626657 17 C 5.132873 4.637764 2.640542 3.642156 3.130487 18 H 5.774410 4.930001 3.718869 4.355937 3.649707 19 H 5.795678 5.579210 2.462601 4.093546 3.525504 11 12 13 14 15 11 O 0.000000 12 C 2.657456 0.000000 13 C 3.154588 1.497837 0.000000 14 C 3.561394 1.338310 2.525272 0.000000 15 H 4.425994 2.128851 2.815468 1.083642 0.000000 16 H 3.854938 2.143269 3.524730 1.083438 1.808404 17 C 4.294930 2.494276 1.340153 3.008514 2.785343 18 H 4.835860 2.779275 2.138013 2.781885 2.188989 19 H 4.999875 3.492735 2.131470 4.086796 3.812754 16 17 18 19 16 H 0.000000 17 C 4.091684 0.000000 18 H 3.816782 1.078625 0.000000 19 H 5.170044 1.078705 1.798031 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167975 -1.214666 1.675720 2 6 0 -0.009176 0.143030 1.565281 3 6 0 0.363110 -1.469055 -0.629848 4 6 0 0.005794 -2.026773 0.557060 5 1 0 -0.459756 -1.601297 2.646556 6 1 0 -0.130194 -3.096190 0.549313 7 1 0 0.353081 -2.077096 -1.516778 8 1 0 -0.238933 0.782097 2.393527 9 16 0 -1.607647 0.526069 -0.219556 10 8 0 -1.108144 1.819211 -0.596525 11 8 0 -1.381647 -0.589733 -1.134546 12 6 0 1.198681 -0.317694 -0.560110 13 6 0 0.967481 0.583323 0.613872 14 6 0 2.133078 -0.148943 -1.503242 15 1 0 2.849021 0.664148 -1.479006 16 1 0 2.270110 -0.811479 -2.349472 17 6 0 1.677808 1.699729 0.826199 18 1 0 2.453420 2.053705 0.165472 19 1 0 1.531117 2.339469 1.682249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2781636 1.1382935 1.0045481 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 352.2543454145 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995469 -0.059919 0.031054 0.066984 Ang= -10.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.306901252296E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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 -0.014019015 0.003545794 0.022852640 2 6 -0.008333751 -0.009238588 0.013840156 3 6 0.003046482 -0.032269534 -0.010385423 4 6 -0.001334231 -0.031886126 0.011556591 5 1 -0.005565266 -0.008710685 0.000646728 6 1 -0.009845573 -0.006497852 0.008151425 7 1 0.000738759 -0.005035230 -0.012443201 8 1 -0.007455105 0.008307359 0.003224026 9 16 0.000223547 0.010847203 -0.009444282 10 8 -0.009871952 0.006109473 0.002232803 11 8 0.000245567 -0.007753803 0.007869638 12 6 0.011172121 0.042612839 -0.009717648 13 6 0.028355939 0.014590518 -0.024490294 14 6 0.009480873 0.008755254 -0.001471693 15 1 -0.000065832 -0.000281503 -0.001071406 16 1 -0.001208058 0.001136181 0.000690451 17 6 0.004995250 0.004754340 -0.001043616 18 1 0.000043641 0.000110503 -0.000682080 19 1 -0.000603395 0.000903856 -0.000314813 ------------------------------------------------------------------- Cartesian Forces: Max 0.042612839 RMS 0.012111316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055155790 RMS 0.011551452 Search for a local minimum. Step number 3 out of a maximum of 99 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 --- 0.00266 0.00811 0.01014 0.01215 0.01290 Eigenvalues --- 0.01389 0.01557 0.01693 0.02065 0.02942 Eigenvalues --- 0.02945 0.02970 0.02972 0.03189 0.03536 Eigenvalues --- 0.10977 0.12536 0.14229 0.15411 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16226 Eigenvalues --- 0.19134 0.21299 0.22597 0.23247 0.24934 Eigenvalues --- 0.25032 0.28714 0.29480 0.30626 0.32135 Eigenvalues --- 0.32758 0.33183 0.33466 0.35576 0.35750 Eigenvalues --- 0.35863 0.35913 0.35957 0.36007 0.39403 Eigenvalues --- 0.54410 0.58324 0.58838 0.929991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.23174166D-02 EMin= 2.66010175D-03 Quartic linear search produced a step of -0.19305. Iteration 1 RMS(Cart)= 0.09804543 RMS(Int)= 0.00777855 Iteration 2 RMS(Cart)= 0.01084643 RMS(Int)= 0.00085448 Iteration 3 RMS(Cart)= 0.00020244 RMS(Int)= 0.00084454 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00084454 Iteration 1 RMS(Cart)= 0.00008857 RMS(Int)= 0.00002088 Iteration 2 RMS(Cart)= 0.00000937 RMS(Int)= 0.00002184 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00002205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59158 0.02320 0.02905 0.00668 0.03577 2.62735 R2 2.63284 0.02065 -0.01206 0.04437 0.03252 2.66536 R3 2.05028 0.00487 -0.00046 0.01070 0.01024 2.06052 R4 2.02402 0.01067 0.00800 0.01241 0.02041 2.04444 R5 4.58525 0.00773 0.00000 0.00000 0.00000 4.58525 R6 2.70759 0.04297 0.01852 0.06915 0.08765 2.79524 R7 2.56855 0.04109 0.03717 0.03987 0.07721 2.64576 R8 2.03219 0.01233 0.00790 0.01670 0.02460 2.05679 R9 3.81336 0.00370 0.00000 0.00000 0.00000 3.81336 R10 2.69157 0.05516 0.02447 0.09733 0.12182 2.81339 R11 2.03723 0.00755 0.00034 0.01474 0.01507 2.05231 R12 2.71479 0.00202 0.00463 -0.00425 0.00037 2.71516 R13 2.76010 0.01591 0.05773 -0.05691 0.00073 2.76082 R14 2.83050 -0.00419 -0.00317 -0.00798 -0.01117 2.81933 R15 2.52904 0.00881 -0.00120 0.01307 0.01188 2.54092 R16 2.53252 0.00682 -0.00117 0.01042 0.00925 2.54177 R17 2.04779 -0.00026 -0.00038 0.00004 -0.00034 2.04744 R18 2.04740 -0.00164 -0.00057 -0.00262 -0.00319 2.04421 R19 2.03831 0.00044 0.00049 0.00017 0.00066 2.03897 R20 2.03846 0.00062 0.00028 0.00083 0.00111 2.03957 A1 2.09205 -0.00367 -0.00777 0.00674 -0.00001 2.09203 A2 2.04428 0.00925 0.00314 0.02836 0.03056 2.07484 A3 2.14634 -0.00564 0.00472 -0.03656 -0.03270 2.11364 A4 2.09854 -0.00603 -0.01230 0.01472 -0.00017 2.09838 A5 2.02264 0.01602 -0.01040 0.07712 0.06606 2.08870 A6 2.06730 -0.00688 -0.01051 0.00565 -0.00759 2.05970 A7 2.07801 -0.00117 -0.00808 0.01800 0.00843 2.08644 A8 1.74153 -0.01391 0.00552 -0.08672 -0.07964 1.66188 A9 2.02991 0.01118 -0.01462 0.06585 0.05040 2.08031 A10 1.60284 0.00604 0.01098 -0.02668 -0.01702 1.58583 A11 2.09776 -0.00605 -0.01081 0.00062 -0.01037 2.08739 A12 1.73881 -0.00260 0.04204 -0.09287 -0.04935 1.68946 A13 2.08834 -0.01062 -0.00974 -0.00980 -0.01914 2.06920 A14 2.17518 -0.00537 0.00271 -0.03717 -0.03607 2.13911 A15 2.01964 0.01596 0.00700 0.04641 0.05156 2.07120 A16 2.05949 0.02648 -0.01483 0.09435 0.07952 2.13901 A17 1.88598 0.02072 0.00249 0.07891 0.08278 1.96877 A18 2.01982 -0.00425 -0.00680 -0.00065 -0.00628 2.01354 A19 2.06805 0.01249 0.00757 0.02447 0.03148 2.09953 A20 2.19477 -0.00821 -0.00067 -0.02405 -0.02529 2.16949 A21 2.02730 -0.00320 -0.00766 -0.00104 -0.00762 2.01968 A22 2.10840 0.00633 0.00368 0.01449 0.01765 2.12605 A23 2.14537 -0.00293 0.00437 -0.01267 -0.00886 2.13651 A24 2.14139 0.00139 0.00154 0.00378 0.00532 2.14671 A25 2.16715 -0.00106 -0.00134 -0.00264 -0.00399 2.16316 A26 1.97441 -0.00031 -0.00016 -0.00100 -0.00116 1.97325 A27 2.16212 -0.00050 -0.00102 -0.00052 -0.00156 2.16057 A28 2.15041 0.00054 0.00088 0.00094 0.00180 2.15221 A29 1.97065 -0.00004 0.00013 -0.00042 -0.00030 1.97035 D1 3.03140 -0.00200 0.01631 -0.08416 -0.06872 2.96268 D2 -0.57082 0.00350 -0.04022 0.14013 0.09969 -0.47112 D3 -0.07655 -0.00007 0.01132 -0.03621 -0.02475 -0.10130 D4 2.60442 0.00544 -0.04521 0.18808 0.14367 2.74809 D5 0.02723 -0.00288 -0.00809 -0.03066 -0.03749 -0.01026 D6 -3.10613 0.00186 -0.00563 0.05465 0.04766 -3.05847 D7 3.13312 -0.00463 -0.00281 -0.08017 -0.08117 3.05195 D8 -0.00023 0.00010 -0.00034 0.00515 0.00398 0.00374 D9 0.50425 0.00039 0.04690 -0.11298 -0.06636 0.43789 D10 -2.56962 -0.00265 0.03689 -0.12506 -0.08867 -2.65829 D11 -3.08935 0.00588 -0.00938 0.10915 0.09985 -2.98951 D12 0.11997 0.00284 -0.01939 0.09707 0.07753 0.19750 D13 -2.98477 0.00462 -0.01414 0.10365 0.09095 -2.89381 D14 0.14931 0.00021 -0.01642 0.02537 0.00878 0.15809 D15 -1.28057 0.00329 -0.00046 0.02626 0.02673 -1.25384 D16 1.85350 -0.00112 -0.00274 -0.05202 -0.05545 1.79806 D17 0.56833 -0.00397 0.04592 -0.10928 -0.06305 0.50528 D18 -2.58079 -0.00838 0.04364 -0.18756 -0.14522 -2.72601 D19 1.21436 0.00285 -0.00874 0.04186 0.03356 1.24793 D20 -2.97594 0.00107 -0.01339 0.04268 0.03113 -2.94481 D21 -0.86321 -0.00416 -0.01065 0.02455 0.01194 -0.85126 D22 -0.59114 0.00499 -0.03704 0.12443 0.08698 -0.50415 D23 2.51731 0.00566 -0.03249 0.11674 0.08358 2.60089 D24 2.96689 -0.00499 0.02255 -0.09563 -0.07182 2.89508 D25 -0.20785 -0.00432 0.02710 -0.10332 -0.07521 -0.28306 D26 1.25938 -0.00905 -0.01280 -0.00749 -0.02033 1.23904 D27 -1.91537 -0.00837 -0.00825 -0.01518 -0.02373 -1.93910 D28 1.58474 0.01526 0.03178 0.19531 0.22709 1.81183 D29 0.06064 -0.00347 -0.00759 -0.01450 -0.02221 0.03843 D30 3.13293 0.00003 0.00264 -0.00097 0.00138 3.13431 D31 -3.04505 -0.00466 -0.01257 -0.00727 -0.01991 -3.06496 D32 0.02724 -0.00115 -0.00234 0.00626 0.00368 0.03092 D33 -3.06640 -0.00104 -0.01016 0.00893 -0.00109 -3.06749 D34 0.05021 0.00010 -0.00528 0.01559 0.01045 0.06066 D35 0.03839 -0.00015 -0.00514 0.00102 -0.00427 0.03412 D36 -3.12818 0.00099 -0.00026 0.00767 0.00727 -3.12091 D37 3.09423 0.00205 0.00865 0.00669 0.01529 3.10951 D38 -0.04628 0.00087 0.00611 -0.00444 0.00162 -0.04466 D39 0.02506 -0.00123 -0.00194 -0.00678 -0.00868 0.01639 D40 -3.11545 -0.00241 -0.00448 -0.01792 -0.02234 -3.13779 Item Value Threshold Converged? Maximum Force 0.055110 0.000450 NO RMS Force 0.011646 0.000300 NO Maximum Displacement 0.555423 0.001800 NO RMS Displacement 0.101907 0.001200 NO Predicted change in Energy=-2.226423D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403137 -1.044913 1.773833 2 6 0 -0.303423 0.307456 1.466945 3 6 0 0.664756 -1.569200 -0.329078 4 6 0 0.091746 -2.008450 0.870480 5 1 0 -0.931302 -1.341645 2.680432 6 1 0 -0.030185 -3.075830 1.029543 7 1 0 0.838764 -2.281690 -1.133256 8 1 0 -0.822838 1.042052 2.067793 9 16 0 -1.637124 0.203045 -0.557359 10 8 0 -1.568878 1.492521 -1.187429 11 8 0 -1.080052 -1.001209 -1.168801 12 6 0 1.324100 -0.235112 -0.373154 13 6 0 0.780085 0.778430 0.576914 14 6 0 2.364050 -0.019412 -1.197722 15 1 0 2.918196 0.911403 -1.217514 16 1 0 2.742148 -0.752563 -1.897515 17 6 0 1.275437 2.026062 0.661744 18 1 0 2.083818 2.393725 0.048939 19 1 0 0.895477 2.769451 1.345762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390333 0.000000 3 C 2.416093 2.772166 0.000000 4 C 1.410446 2.423912 1.400078 0.000000 5 H 1.090380 2.141569 3.414136 2.183387 0.000000 6 H 2.194923 3.422369 2.144465 1.086034 2.558289 7 H 3.394569 3.843086 1.088404 2.155841 4.308251 8 H 2.148950 1.081870 3.844030 3.402291 2.463555 9 S 2.917976 2.426410 2.914038 3.149353 3.656165 10 O 4.070208 3.170403 3.885875 4.387420 4.837287 11 O 3.019804 3.043503 2.017946 2.558576 3.867120 12 C 2.872051 2.515785 1.488780 2.491997 3.954192 13 C 2.481372 1.479176 2.519025 2.885600 3.442143 14 C 4.187973 3.784535 2.458452 3.660205 5.258110 15 H 4.879199 4.236733 3.467089 4.568816 5.923584 16 H 4.843251 4.660336 2.728085 4.032825 5.899055 17 C 3.672226 2.468756 3.778964 4.209749 4.504026 18 H 4.580877 3.473065 4.226276 4.901268 5.474367 19 H 4.052039 2.741070 4.656416 4.868287 4.692502 6 7 8 9 10 6 H 0.000000 7 H 2.462403 0.000000 8 H 4.320095 4.904579 0.000000 9 S 3.981399 3.554658 2.873747 0.000000 10 O 5.305881 4.477091 3.369862 1.436800 0.000000 11 O 3.199842 2.307109 3.836224 1.460965 2.541257 12 C 3.445479 2.236467 3.492665 2.999127 3.466566 13 C 3.964433 3.506060 2.204899 2.731399 3.023319 14 C 4.476021 2.729204 4.684715 4.058195 4.213546 15 H 5.444286 3.811428 4.980527 4.657094 4.524647 16 H 4.653071 2.558357 5.626139 4.678379 4.912185 17 C 5.279132 4.687157 2.710721 3.645905 3.434273 18 H 5.945303 4.980687 3.788329 4.360285 3.960171 19 H 5.926564 5.626968 2.541228 4.077056 3.757746 11 12 13 14 15 11 O 0.000000 12 C 2.645733 0.000000 13 C 3.110425 1.491928 0.000000 14 C 3.581424 1.344595 2.508950 0.000000 15 H 4.432431 2.137425 2.794490 1.083461 0.000000 16 H 3.898982 2.145296 3.509477 1.081747 1.806150 17 C 4.250129 2.487226 1.345049 2.970969 2.733630 18 H 4.797764 2.768775 2.141881 2.730554 2.120700 19 H 4.944049 3.487949 2.137430 4.050158 3.756876 16 17 18 19 16 H 0.000000 17 C 4.052382 0.000000 18 H 3.757819 1.078974 0.000000 19 H 5.131629 1.079295 1.798632 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225831 -1.404025 1.555195 2 6 0 -0.065033 -0.023125 1.572024 3 6 0 0.580512 -1.439163 -0.722102 4 6 0 0.105357 -2.135594 0.395677 5 1 0 -0.676865 -1.892259 2.419559 6 1 0 -0.073033 -3.203226 0.307311 7 1 0 0.620907 -1.938577 -1.688320 8 1 0 -0.467613 0.562191 2.387975 9 16 0 -1.604531 0.429638 -0.247982 10 8 0 -1.512658 1.830456 -0.554022 11 8 0 -1.198158 -0.609448 -1.191156 12 6 0 1.322462 -0.164070 -0.521816 13 6 0 0.950802 0.606489 0.700459 14 6 0 2.284179 0.204068 -1.386404 15 1 0 2.896363 1.087081 -1.247104 16 1 0 2.536427 -0.349585 -2.280841 17 6 0 1.537356 1.773024 1.023428 18 1 0 2.301660 2.245927 0.426447 19 1 0 1.282341 2.340549 1.905335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2472564 1.0974382 0.9453748 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 348.0077157339 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997757 -0.041738 0.027311 -0.044641 Ang= -7.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.129931577420E-01 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0004 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 -0.000203301 0.018487506 0.001856760 2 6 0.004141118 -0.013728208 -0.002846518 3 6 -0.000623164 -0.006482683 0.019518004 4 6 0.013507200 0.000465937 -0.019578187 5 1 -0.001768644 -0.002938418 -0.002321328 6 1 -0.004202130 0.001671142 0.001925660 7 1 0.002855205 0.001799975 -0.001575178 8 1 0.000903129 0.003012741 0.001527438 9 16 -0.003016504 0.007350000 -0.012634802 10 8 -0.002572948 -0.002549311 0.007634925 11 8 0.000373982 0.000225987 0.005774366 12 6 -0.003104474 -0.003830039 -0.003593127 13 6 0.002267419 0.000469646 -0.000495344 14 6 -0.003388427 0.000094783 0.004137752 15 1 -0.000923844 -0.000427640 -0.000776363 16 1 -0.000872728 0.000155459 0.000971870 17 6 -0.003218709 -0.003503896 0.000619797 18 1 0.000012914 -0.000178350 -0.000414368 19 1 -0.000166095 -0.000094631 0.000268643 ------------------------------------------------------------------- Cartesian Forces: Max 0.019578187 RMS 0.005984744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018230615 RMS 0.003967480 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.77D-02 DEPred=-2.23D-02 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 8.4853D-01 1.5418D+00 Trust test= 7.95D-01 RLast= 5.14D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00788 0.00904 0.01233 0.01306 Eigenvalues --- 0.01464 0.01547 0.01650 0.02045 0.02940 Eigenvalues --- 0.02945 0.02956 0.02971 0.03053 0.03304 Eigenvalues --- 0.11582 0.12399 0.15246 0.15513 0.15698 Eigenvalues --- 0.15981 0.16000 0.16000 0.16001 0.16032 Eigenvalues --- 0.18196 0.21131 0.22655 0.23449 0.24911 Eigenvalues --- 0.25080 0.28750 0.29544 0.29932 0.31850 Eigenvalues --- 0.32758 0.33051 0.33234 0.35613 0.35748 Eigenvalues --- 0.35864 0.35914 0.36006 0.36016 0.47286 Eigenvalues --- 0.54116 0.58422 0.61145 0.932201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.69287178D-03 EMin= 2.64427574D-03 Quartic linear search produced a step of 0.04071. Iteration 1 RMS(Cart)= 0.11915575 RMS(Int)= 0.01211020 Iteration 2 RMS(Cart)= 0.02166734 RMS(Int)= 0.00230831 Iteration 3 RMS(Cart)= 0.00053477 RMS(Int)= 0.00229161 Iteration 4 RMS(Cart)= 0.00000409 RMS(Int)= 0.00229161 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00229161 Iteration 1 RMS(Cart)= 0.00102435 RMS(Int)= 0.00023213 Iteration 2 RMS(Cart)= 0.00010716 RMS(Int)= 0.00024276 Iteration 3 RMS(Cart)= 0.00001121 RMS(Int)= 0.00024504 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00024529 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00024531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62735 -0.01232 0.00146 -0.03713 -0.03600 2.59135 R2 2.66536 0.00426 0.00132 0.02299 0.02342 2.68877 R3 2.06052 -0.00027 0.00042 0.00201 0.00243 2.06295 R4 2.04444 0.00246 0.00083 0.00921 0.01004 2.05447 R5 4.58525 0.00184 0.00000 0.00000 0.00000 4.58525 R6 2.79524 -0.00676 0.00357 -0.00565 -0.00228 2.79296 R7 2.64576 -0.01823 0.00314 -0.04989 -0.04742 2.59835 R8 2.05679 0.00044 0.00100 0.00422 0.00522 2.06201 R9 3.81336 0.00411 0.00000 0.00000 0.00000 3.81336 R10 2.81339 -0.00735 0.00496 -0.00187 0.00235 2.81574 R11 2.05231 -0.00089 0.00061 0.00130 0.00191 2.05422 R12 2.71516 -0.00576 0.00002 -0.00831 -0.00829 2.70686 R13 2.76082 0.00432 0.00003 -0.00962 -0.00880 2.75202 R14 2.81933 -0.00577 -0.00045 -0.01729 -0.01882 2.80051 R15 2.54092 -0.00670 0.00048 -0.00795 -0.00747 2.53345 R16 2.54177 -0.00472 0.00038 -0.00526 -0.00489 2.53689 R17 2.04744 -0.00083 -0.00001 -0.00224 -0.00226 2.04519 R18 2.04421 -0.00104 -0.00013 -0.00343 -0.00356 2.04064 R19 2.03897 0.00018 0.00003 0.00050 0.00052 2.03949 R20 2.03957 0.00016 0.00005 0.00063 0.00068 2.04025 A1 2.09203 0.00002 0.00000 0.00679 0.00593 2.09796 A2 2.07484 0.00307 0.00124 0.02242 0.02348 2.09832 A3 2.11364 -0.00317 -0.00133 -0.03220 -0.03354 2.08010 A4 2.09838 0.00118 -0.00001 0.00640 0.00577 2.10414 A5 2.08870 0.00130 0.00269 0.02157 0.02384 2.11254 A6 2.05970 -0.00235 -0.00031 -0.01840 -0.01939 2.04031 A7 2.08644 0.00244 0.00034 0.02518 0.02373 2.11017 A8 1.66188 -0.00304 -0.00324 -0.03288 -0.03907 1.62282 A9 2.08031 0.00268 0.00205 0.02578 0.02894 2.10926 A10 1.58583 0.00294 -0.00069 0.00288 0.00755 1.59338 A11 2.08739 -0.00468 -0.00042 -0.03539 -0.03783 2.04957 A12 1.68946 -0.00168 -0.00201 -0.03099 -0.03640 1.65306 A13 2.06920 -0.00184 -0.00078 -0.00570 -0.00885 2.06035 A14 2.13911 -0.00305 -0.00147 -0.03466 -0.03694 2.10217 A15 2.07120 0.00476 0.00210 0.03353 0.03501 2.10621 A16 2.13901 0.01667 0.00324 0.09249 0.09573 2.23474 A17 1.96877 0.01023 0.00337 0.08086 0.06831 2.03707 A18 2.01354 0.00112 -0.00026 0.00798 0.00598 2.01952 A19 2.09953 -0.00040 0.00128 0.00216 0.00422 2.10375 A20 2.16949 -0.00071 -0.00103 -0.01041 -0.01046 2.15902 A21 2.01968 -0.00229 -0.00031 -0.00584 -0.00739 2.01229 A22 2.12605 -0.00093 0.00072 -0.00147 -0.00024 2.12582 A23 2.13651 0.00325 -0.00036 0.00821 0.00836 2.14487 A24 2.14671 0.00078 0.00022 0.00550 0.00564 2.15235 A25 2.16316 -0.00121 -0.00016 -0.00769 -0.00792 2.15524 A26 1.97325 0.00043 -0.00005 0.00242 0.00231 1.97556 A27 2.16057 -0.00029 -0.00006 -0.00185 -0.00192 2.15865 A28 2.15221 -0.00012 0.00007 -0.00062 -0.00055 2.15166 A29 1.97035 0.00042 -0.00001 0.00241 0.00239 1.97273 D1 2.96268 0.00064 -0.00280 0.03619 0.03228 2.99496 D2 -0.47112 0.00078 0.00406 0.07060 0.07309 -0.39803 D3 -0.10130 0.00184 -0.00101 0.08089 0.08071 -0.02058 D4 2.74809 0.00198 0.00585 0.11531 0.12152 2.86961 D5 -0.01026 -0.00032 -0.00153 -0.03200 -0.03214 -0.04240 D6 -3.05847 0.00109 0.00194 0.05259 0.05512 -3.00335 D7 3.05195 -0.00126 -0.00330 -0.07519 -0.07750 2.97446 D8 0.00374 0.00015 0.00016 0.00939 0.00976 0.01351 D9 0.43789 -0.00029 -0.00270 -0.03497 -0.03623 0.40166 D10 -2.65829 -0.00135 -0.00361 -0.05728 -0.06021 -2.71850 D11 -2.98951 0.00041 0.00406 0.00262 0.00699 -2.98251 D12 0.19750 -0.00065 0.00316 -0.01969 -0.01699 0.18051 D13 -2.89381 0.00018 0.00370 0.02015 0.02758 -2.86624 D14 0.15809 -0.00158 0.00036 -0.06471 -0.06381 0.09428 D15 -1.25384 0.00215 0.00109 0.00789 0.01595 -1.23789 D16 1.79806 0.00039 -0.00226 -0.07697 -0.07543 1.72263 D17 0.50528 -0.00105 -0.00257 -0.04227 -0.04508 0.46020 D18 -2.72601 -0.00281 -0.00591 -0.12714 -0.13646 -2.86247 D19 1.24793 -0.00303 0.00137 -0.22851 -0.22584 1.02208 D20 -2.94481 -0.00045 0.00127 -0.20512 -0.20378 3.13459 D21 -0.85126 -0.00489 0.00049 -0.24313 -0.24377 -1.09503 D22 -0.50415 0.00114 0.00354 0.07249 0.07620 -0.42795 D23 2.60089 0.00145 0.00340 0.06432 0.06892 2.66981 D24 2.89508 -0.00116 -0.00292 0.00097 -0.00281 2.89227 D25 -0.28306 -0.00084 -0.00306 -0.00721 -0.01009 -0.29315 D26 1.23904 -0.00281 -0.00083 0.02156 0.01405 1.25309 D27 -1.93910 -0.00250 -0.00097 0.01339 0.00677 -1.93233 D28 1.81183 -0.00174 0.00924 0.00342 0.01266 1.82449 D29 0.03843 -0.00145 -0.00090 -0.03638 -0.03803 0.00040 D30 3.13431 -0.00051 0.00006 -0.01421 -0.01401 3.12030 D31 -3.06496 -0.00179 -0.00081 -0.02816 -0.03086 -3.09582 D32 0.03092 -0.00084 0.00015 -0.00599 -0.00684 0.02408 D33 -3.06749 -0.00102 -0.00004 -0.01783 -0.01845 -3.08594 D34 0.06066 -0.00026 0.00043 0.00495 0.00480 0.06546 D35 0.03412 -0.00063 -0.00017 -0.02634 -0.02594 0.00819 D36 -3.12091 0.00012 0.00030 -0.00356 -0.00269 -3.12360 D37 3.10951 0.00068 0.00062 0.01728 0.01840 3.12791 D38 -0.04466 0.00058 0.00007 0.01117 0.01174 -0.03292 D39 0.01639 -0.00030 -0.00035 -0.00614 -0.00699 0.00939 D40 -3.13779 -0.00040 -0.00091 -0.01224 -0.01365 3.13174 Item Value Threshold Converged? Maximum Force 0.018210 0.000450 NO RMS Force 0.003983 0.000300 NO Maximum Displacement 0.752534 0.001800 NO RMS Displacement 0.136039 0.001200 NO Predicted change in Energy=-5.601830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450370 -0.996554 1.703248 2 6 0 -0.273277 0.332743 1.416842 3 6 0 0.734026 -1.579031 -0.299969 4 6 0 0.086391 -1.992407 0.840328 5 1 0 -1.100887 -1.299546 2.525903 6 1 0 -0.158047 -3.040969 0.990128 7 1 0 0.936999 -2.277241 -1.113573 8 1 0 -0.791968 1.095911 1.991732 9 16 0 -1.756283 0.033770 -0.480203 10 8 0 -1.873982 1.427493 -0.789205 11 8 0 -0.978886 -0.978412 -1.181611 12 6 0 1.382673 -0.239292 -0.367259 13 6 0 0.839379 0.785112 0.555591 14 6 0 2.423564 -0.026762 -1.184999 15 1 0 2.959589 0.912196 -1.233340 16 1 0 2.806506 -0.770670 -1.867682 17 6 0 1.331311 2.031858 0.631980 18 1 0 2.150122 2.390316 0.027133 19 1 0 0.934778 2.785606 1.295514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371285 0.000000 3 C 2.398949 2.759888 0.000000 4 C 1.422838 2.422407 1.374987 0.000000 5 H 1.091666 2.139935 3.380913 2.175051 0.000000 6 H 2.184862 3.402542 2.144156 1.087047 2.506014 7 H 3.391082 3.831421 1.091167 2.149975 4.284233 8 H 2.139701 1.087181 3.838732 3.411005 2.473658 9 S 2.744893 2.426411 2.972415 3.040500 3.353199 10 O 3.756993 2.937240 4.010018 4.265461 4.361692 11 O 2.932928 2.994823 2.017945 2.500247 3.723394 12 C 2.867141 2.500483 1.490023 2.492393 3.957599 13 C 2.480909 1.477970 2.516397 2.891830 3.463028 14 C 4.188314 3.764542 2.459137 3.664436 5.273758 15 H 4.888220 4.220267 3.468504 4.581712 5.959125 16 H 4.838369 4.635805 2.721460 4.028025 5.903475 17 C 3.673321 2.465300 3.776745 4.217576 4.538809 18 H 4.587245 3.469548 4.227060 4.912081 5.516157 19 H 4.048410 2.736906 4.651443 4.874050 4.727183 6 7 8 9 10 6 H 0.000000 7 H 2.491578 0.000000 8 H 4.303352 4.900041 0.000000 9 S 3.764339 3.604955 2.858060 0.000000 10 O 5.106624 4.661747 3.002385 1.432410 0.000000 11 O 3.105537 2.315643 3.795768 1.456308 2.596837 12 C 3.473573 2.215591 3.475150 3.152835 3.682664 13 C 3.977760 3.489075 2.195538 2.893933 3.095716 14 C 4.525631 2.698080 4.657430 4.239283 4.554164 15 H 5.503723 3.778587 4.950658 4.855748 4.881208 16 H 4.702118 2.516644 5.597162 4.836452 5.282235 17 C 5.299059 4.665916 2.689468 3.842206 3.557939 18 H 5.979453 4.955701 3.767098 4.590283 4.217446 19 H 5.936034 5.606793 2.514248 4.238818 3.752287 11 12 13 14 15 11 O 0.000000 12 C 2.605077 0.000000 13 C 3.071478 1.481967 0.000000 14 C 3.533032 1.340642 2.489666 0.000000 15 H 4.369057 2.136044 2.776997 1.082266 0.000000 16 H 3.852667 2.135634 3.487449 1.079862 1.804955 17 C 4.205693 2.481782 1.342463 2.955054 2.717416 18 H 4.753954 2.767556 2.138690 2.717775 2.104488 19 H 4.895518 3.480724 2.135079 4.034705 3.742275 16 17 18 19 16 H 0.000000 17 C 4.034685 0.000000 18 H 3.743394 1.079251 0.000000 19 H 5.114321 1.079654 1.800585 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433169 -0.942325 1.692456 2 6 0 -0.145963 0.375040 1.442487 3 6 0 0.675285 -1.563128 -0.342461 4 6 0 0.006969 -1.953899 0.793867 5 1 0 -1.098329 -1.213354 2.514552 6 1 0 -0.324758 -2.981821 0.916360 7 1 0 0.808908 -2.251293 -1.178655 8 1 0 -0.591138 1.162014 2.046187 9 16 0 -1.669521 0.260913 -0.442511 10 8 0 -1.670732 1.668266 -0.709262 11 8 0 -0.989302 -0.792313 -1.183353 12 6 0 1.435544 -0.282186 -0.379409 13 6 0 0.991990 0.756575 0.579997 14 6 0 2.481925 -0.134694 -1.204427 15 1 0 3.095856 0.756146 -1.232588 16 1 0 2.792345 -0.887663 -1.913496 17 6 0 1.589705 1.953948 0.686040 18 1 0 2.429633 2.259302 0.081009 19 1 0 1.266381 2.718452 1.376436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3261960 1.0537467 0.9103651 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 348.2832736196 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994172 0.102968 0.031924 -0.000601 Ang= 12.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.102071004778E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130931 0.001894434 0.005639255 2 6 0.002895914 -0.001239648 0.003984685 3 6 0.009069601 -0.001369018 0.001723579 4 6 0.003007535 -0.003860542 -0.002591095 5 1 0.000290701 -0.001205688 -0.000264788 6 1 -0.000149704 0.001152642 0.001348029 7 1 0.002669867 0.000022861 0.000220373 8 1 0.000665096 0.002524534 0.001167146 9 16 0.000520719 0.009691741 -0.011025586 10 8 -0.002658329 -0.004719266 0.001055405 11 8 -0.009425857 0.004130060 -0.001020185 12 6 -0.001217411 -0.006838146 -0.000475617 13 6 -0.002911087 0.000799824 0.000318574 14 6 -0.000539598 0.000103007 -0.000896741 15 1 -0.000305815 -0.000346126 -0.000428859 16 1 0.000431717 -0.000344437 0.000167316 17 6 -0.002578531 -0.000456451 0.000734239 18 1 0.000366374 -0.000017176 -0.000052787 19 1 -0.000000259 0.000077396 0.000397059 ------------------------------------------------------------------- Cartesian Forces: Max 0.011025586 RMS 0.003296687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010719645 RMS 0.003090516 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.79D-03 DEPred=-5.60D-03 R= 4.97D-01 Trust test= 4.97D-01 RLast= 5.22D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00485 0.00767 0.00927 0.01175 0.01278 Eigenvalues --- 0.01520 0.01576 0.01826 0.02206 0.02934 Eigenvalues --- 0.02945 0.02949 0.02980 0.03000 0.03251 Eigenvalues --- 0.07462 0.12193 0.14935 0.15521 0.15752 Eigenvalues --- 0.15991 0.16000 0.16000 0.16002 0.17163 Eigenvalues --- 0.19595 0.21108 0.22874 0.23951 0.24883 Eigenvalues --- 0.25254 0.28277 0.29549 0.30669 0.31775 Eigenvalues --- 0.32761 0.33136 0.34003 0.35606 0.35748 Eigenvalues --- 0.35868 0.35914 0.36004 0.36047 0.44855 Eigenvalues --- 0.54204 0.58383 0.59949 0.927461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.66756604D-03 EMin= 4.85091472D-03 Quartic linear search produced a step of -0.25765. Iteration 1 RMS(Cart)= 0.11383637 RMS(Int)= 0.01975587 Iteration 2 RMS(Cart)= 0.03485922 RMS(Int)= 0.00260782 Iteration 3 RMS(Cart)= 0.00135447 RMS(Int)= 0.00241695 Iteration 4 RMS(Cart)= 0.00001036 RMS(Int)= 0.00241695 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00241695 Iteration 1 RMS(Cart)= 0.00119030 RMS(Int)= 0.00025353 Iteration 2 RMS(Cart)= 0.00012681 RMS(Int)= 0.00026532 Iteration 3 RMS(Cart)= 0.00001350 RMS(Int)= 0.00026790 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00026818 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00026821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59135 -0.00106 0.00927 -0.07211 -0.06241 2.52894 R2 2.68877 0.00218 -0.00603 0.03843 0.03185 2.72062 R3 2.06295 -0.00004 -0.00063 0.00224 0.00161 2.06456 R4 2.05447 0.00207 -0.00259 0.01777 0.01518 2.06966 R5 4.58525 0.00806 0.00000 0.00000 0.00000 4.58525 R6 2.79296 -0.00067 0.00059 -0.02100 -0.02139 2.77157 R7 2.59835 0.00207 0.01222 -0.09173 -0.08054 2.51781 R8 2.06201 0.00032 -0.00135 0.00474 0.00340 2.06541 R9 3.81336 0.01069 0.00000 0.00000 0.00000 3.81336 R10 2.81574 -0.00725 -0.00061 -0.03832 -0.03916 2.77657 R11 2.05422 -0.00089 -0.00049 -0.00136 -0.00185 2.05237 R12 2.70686 -0.00460 0.00214 -0.01860 -0.01646 2.69040 R13 2.75202 0.00089 0.00227 -0.01616 -0.01378 2.73824 R14 2.80051 0.00457 0.00485 -0.01907 -0.01560 2.78492 R15 2.53345 0.00029 0.00192 -0.01478 -0.01286 2.52059 R16 2.53689 -0.00112 0.00126 -0.01162 -0.01036 2.52653 R17 2.04519 -0.00043 0.00058 -0.00472 -0.00414 2.04105 R18 2.04064 0.00028 0.00092 -0.00492 -0.00400 2.03664 R19 2.03949 0.00030 -0.00013 0.00139 0.00126 2.04075 R20 2.04025 0.00030 -0.00017 0.00157 0.00140 2.04165 A1 2.09796 -0.00270 -0.00153 -0.00408 -0.00601 2.09195 A2 2.09832 0.00239 -0.00605 0.04587 0.03894 2.13726 A3 2.08010 0.00010 0.00864 -0.04991 -0.04162 2.03848 A4 2.10414 0.00190 -0.00149 0.01862 0.01668 2.12083 A5 2.11254 -0.00071 -0.00614 0.02113 0.01576 2.12830 A6 2.04031 -0.00134 0.00500 -0.03762 -0.03283 2.00748 A7 2.11017 -0.00147 -0.00611 0.03288 0.02606 2.13624 A8 1.62282 0.00811 0.01007 -0.00849 -0.00213 1.62069 A9 2.10926 0.00055 -0.00746 0.03292 0.02733 2.13658 A10 1.59338 0.00260 -0.00195 0.03958 0.04214 1.63553 A11 2.04957 0.00086 0.00975 -0.05414 -0.04595 2.00362 A12 1.65306 -0.01072 0.00938 -0.09611 -0.09001 1.56305 A13 2.06035 0.00242 0.00228 -0.00560 -0.00491 2.05544 A14 2.10217 -0.00317 0.00952 -0.06197 -0.05211 2.05007 A15 2.10621 0.00078 -0.00902 0.05690 0.04892 2.15512 A16 2.23474 0.00510 -0.02466 0.16503 0.14036 2.37510 A17 2.03707 0.00447 -0.01760 0.12473 0.09038 2.12745 A18 2.01952 -0.00226 -0.00154 -0.00086 -0.00268 2.01684 A19 2.10375 -0.00022 -0.00109 0.00380 0.00267 2.10642 A20 2.15902 0.00251 0.00270 -0.00201 0.00075 2.15977 A21 2.01229 0.00260 0.00191 -0.00664 -0.00558 2.00671 A22 2.12582 -0.00408 0.00006 -0.01449 -0.01398 2.11184 A23 2.14487 0.00146 -0.00215 0.02139 0.01969 2.16456 A24 2.15235 0.00032 -0.00145 0.00983 0.00832 2.16067 A25 2.15524 -0.00013 0.00204 -0.01320 -0.01121 2.14404 A26 1.97556 -0.00019 -0.00059 0.00316 0.00251 1.97807 A27 2.15865 -0.00003 0.00049 -0.00299 -0.00250 2.15615 A28 2.15166 -0.00007 0.00014 -0.00156 -0.00142 2.15024 A29 1.97273 0.00010 -0.00062 0.00456 0.00394 1.97668 D1 2.99496 -0.00034 -0.00832 0.03681 0.02780 3.02277 D2 -0.39803 -0.00124 -0.01883 0.04158 0.02128 -0.37675 D3 -0.02058 0.00155 -0.02080 0.11533 0.09607 0.07548 D4 2.86961 0.00065 -0.03131 0.12010 0.08955 2.95915 D5 -0.04240 0.00296 0.00828 0.01175 0.02071 -0.02169 D6 -3.00335 0.00271 -0.01420 0.07162 0.05859 -2.94476 D7 2.97446 0.00126 0.01997 -0.05909 -0.03811 2.93634 D8 0.01351 0.00101 -0.00252 0.00077 -0.00023 0.01328 D9 0.40166 -0.00042 0.00934 -0.04807 -0.03701 0.36465 D10 -2.71850 0.00032 0.01551 -0.06158 -0.04549 -2.76400 D11 -2.98251 -0.00085 -0.00180 -0.03603 -0.03676 -3.01927 D12 0.18051 -0.00010 0.00438 -0.04954 -0.04525 0.13526 D13 -2.86624 -0.00093 -0.00711 0.01661 0.01224 -2.85400 D14 0.09428 -0.00111 0.01644 -0.05625 -0.03941 0.05487 D15 -1.23789 0.00686 -0.00411 0.06060 0.06329 -1.17460 D16 1.72263 0.00668 0.01943 -0.01226 0.01164 1.73427 D17 0.46020 -0.00069 0.01161 -0.05295 -0.04148 0.41872 D18 -2.86247 -0.00087 0.03516 -0.12581 -0.09312 -2.95559 D19 1.02208 0.00551 0.05819 0.23105 0.28879 1.31087 D20 3.13459 0.00470 0.05250 0.26648 0.31848 -2.83011 D21 -1.09503 0.00510 0.06281 0.20958 0.26897 -0.82607 D22 -0.42795 -0.00093 -0.01963 0.04217 0.02275 -0.40520 D23 2.66981 -0.00013 -0.01776 0.06503 0.04876 2.71858 D24 2.89227 -0.00046 0.00072 -0.03363 -0.03396 2.85831 D25 -0.29315 0.00034 0.00260 -0.01077 -0.00795 -0.30110 D26 1.25309 0.00213 -0.00362 -0.02152 -0.03331 1.21978 D27 -1.93233 0.00293 -0.00174 0.00133 -0.00729 -1.93962 D28 1.82449 0.00511 -0.00326 0.18276 0.17950 2.00399 D29 0.00040 0.00214 0.00980 0.00399 0.01265 0.01304 D30 3.12030 0.00131 0.00361 0.01717 0.02095 3.14125 D31 -3.09582 0.00139 0.00795 -0.01984 -0.01431 -3.11013 D32 0.02408 0.00056 0.00176 -0.00666 -0.00600 0.01808 D33 -3.08594 -0.00070 0.00475 -0.04952 -0.04547 -3.13141 D34 0.06546 -0.00080 -0.00124 -0.02061 -0.02255 0.04291 D35 0.00819 0.00004 0.00668 -0.02472 -0.01733 -0.00915 D36 -3.12360 -0.00006 0.00069 0.00419 0.00559 -3.11801 D37 3.12791 -0.00057 -0.00474 0.01101 0.00692 3.13483 D38 -0.03292 -0.00018 -0.00302 0.01153 0.00916 -0.02376 D39 0.00939 0.00023 0.00180 -0.00315 -0.00200 0.00739 D40 3.13174 0.00062 0.00352 -0.00262 0.00024 3.13199 Item Value Threshold Converged? Maximum Force 0.010687 0.000450 NO RMS Force 0.002777 0.000300 NO Maximum Displacement 0.620820 0.001800 NO RMS Displacement 0.136936 0.001200 NO Predicted change in Energy=-6.366533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392875 -1.043419 1.756067 2 6 0 -0.240318 0.255697 1.473285 3 6 0 0.765347 -1.616659 -0.235207 4 6 0 0.146415 -2.038762 0.866589 5 1 0 -1.062682 -1.397383 2.543255 6 1 0 -0.155542 -3.069680 1.026510 7 1 0 0.968525 -2.276925 -1.082168 8 1 0 -0.731360 1.032717 2.068780 9 16 0 -1.544884 0.335681 -0.571020 10 8 0 -1.799516 1.625329 -1.117729 11 8 0 -0.939556 -0.895151 -1.038223 12 6 0 1.366095 -0.279735 -0.338051 13 6 0 0.817521 0.735951 0.578072 14 6 0 2.355766 -0.042601 -1.200284 15 1 0 2.839160 0.916900 -1.310975 16 1 0 2.731715 -0.790824 -1.878779 17 6 0 1.238807 2.003842 0.627946 18 1 0 2.017981 2.399076 -0.006795 19 1 0 0.821040 2.740066 1.299285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338260 0.000000 3 C 2.373870 2.726907 0.000000 4 C 1.439692 2.404617 1.332368 0.000000 5 H 1.092518 2.133961 3.333110 2.164368 0.000000 6 H 2.166637 3.356326 2.133363 1.086068 2.433104 7 H 3.380906 3.795499 1.092966 2.128436 4.247715 8 H 2.126664 1.095215 3.816763 3.413170 2.498056 9 S 2.940131 2.426411 3.043282 3.250414 3.596490 10 O 4.166480 3.319690 4.227038 4.598883 4.804427 11 O 2.851123 2.849747 2.017945 2.472951 3.618616 12 C 2.839458 2.479554 1.469299 2.456207 3.930651 13 C 2.453342 1.466653 2.489762 2.869260 3.456619 14 C 4.158928 3.738530 2.436896 3.624618 5.247409 15 H 4.867818 4.203865 3.446287 4.552868 5.952761 16 H 4.799893 4.600491 2.692570 3.972175 5.858305 17 C 3.636048 2.440988 3.751963 4.194391 4.531401 18 H 4.557486 3.447409 4.212765 4.894892 5.514195 19 H 3.999625 2.707185 4.619396 4.845569 4.713211 6 7 8 9 10 6 H 0.000000 7 H 2.517639 0.000000 8 H 4.271715 4.875634 0.000000 9 S 4.009845 3.661176 2.848898 0.000000 10 O 5.416966 4.784444 3.412621 1.423699 0.000000 11 O 3.099415 2.356269 3.662443 1.449017 2.664333 12 C 3.458496 2.168072 3.451765 2.984428 3.776011 13 C 3.953577 3.443344 2.170095 2.657364 3.242779 14 C 4.519788 2.632602 4.623141 3.969149 4.478300 15 H 5.506804 3.708388 4.917802 4.483881 4.696438 16 H 4.687231 2.439656 5.558904 4.611783 5.191247 17 C 5.276712 4.617630 2.626908 3.459655 3.524494 18 H 5.974882 4.911493 3.705918 4.155713 4.050449 19 H 5.897564 5.555471 2.432511 3.857033 3.735225 11 12 13 14 15 11 O 0.000000 12 C 2.486967 0.000000 13 C 2.891405 1.473714 0.000000 14 C 3.407676 1.333839 2.476871 0.000000 15 H 4.199597 2.132707 2.772773 1.080076 0.000000 16 H 3.767711 2.121314 3.468616 1.077744 1.802850 17 C 3.990683 2.482756 1.336981 2.962761 2.738976 18 H 4.545636 2.776817 2.132876 2.738667 2.138239 19 H 4.666738 3.478096 2.129938 4.043076 3.769642 16 17 18 19 16 H 0.000000 17 C 4.040124 0.000000 18 H 3.766856 1.079916 0.000000 19 H 5.120347 1.080394 1.804103 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433663 -1.457693 1.435112 2 6 0 -0.050109 -0.213180 1.525076 3 6 0 1.372841 -0.943403 -0.683545 4 6 0 1.197384 -1.848022 0.278787 5 1 0 0.130486 -2.255333 2.117350 6 1 0 1.410820 -2.905474 0.153157 7 1 0 1.699882 -1.215373 -1.690348 8 1 0 -0.724741 0.081565 2.335937 9 16 0 -1.580080 -0.283785 -0.356856 10 8 0 -2.463369 0.822846 -0.505482 11 8 0 -0.583622 -0.941560 -1.177863 12 6 0 1.298194 0.501783 -0.429174 13 6 0 0.521820 0.898946 0.758824 14 6 0 1.922346 1.367053 -1.229717 15 1 0 1.908670 2.437259 -1.084681 16 1 0 2.468811 1.062110 -2.107167 17 6 0 0.344820 2.165875 1.147518 18 1 0 0.751998 3.014716 0.618468 19 1 0 -0.234477 2.442643 2.016462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2996986 1.0869146 0.9286237 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4191799210 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.957415 -0.123866 -0.029297 -0.259143 Ang= -33.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.141818837495E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0004 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 -0.009223939 -0.030010358 0.008956038 2 6 0.000294589 0.034456836 0.012600935 3 6 0.026476192 -0.006412481 -0.033854632 4 6 -0.021730649 -0.014460251 0.034137538 5 1 0.001665529 0.001156586 0.001916549 6 1 0.002221239 -0.001958797 0.000011609 7 1 0.001915203 -0.003903531 0.000243009 8 1 -0.000696965 -0.000716182 0.001274789 9 16 -0.008134626 -0.004386459 -0.010072289 10 8 0.004041653 -0.007763366 0.003453246 11 8 -0.017922135 0.014850766 -0.011212242 12 6 0.005845252 0.004419762 0.001109688 13 6 0.002362352 0.003879034 0.000430388 14 6 0.005947063 0.002965798 -0.007837373 15 1 0.000954802 0.000206542 0.000160885 16 1 0.002216390 -0.000971522 -0.001155120 17 6 0.002484853 0.007524301 -0.000641368 18 1 0.000507033 0.000569543 0.000270636 19 1 0.000776164 0.000553779 0.000207714 ------------------------------------------------------------------- Cartesian Forces: Max 0.034456836 RMS 0.011380428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045537302 RMS 0.007995545 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 3.97D-03 DEPred=-6.37D-03 R=-6.24D-01 Trust test=-6.24D-01 RLast= 6.42D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66753. Iteration 1 RMS(Cart)= 0.08235483 RMS(Int)= 0.00586479 Iteration 2 RMS(Cart)= 0.01106596 RMS(Int)= 0.00064832 Iteration 3 RMS(Cart)= 0.00010227 RMS(Int)= 0.00063903 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00063903 Iteration 1 RMS(Cart)= 0.00029708 RMS(Int)= 0.00006555 Iteration 2 RMS(Cart)= 0.00003106 RMS(Int)= 0.00006855 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00006919 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00006926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52894 0.03705 0.04166 0.00000 0.04169 2.57064 R2 2.72062 0.00925 -0.02126 0.00000 -0.02102 2.69961 R3 2.06456 -0.00001 -0.00107 0.00000 -0.00107 2.06349 R4 2.06966 0.00050 -0.01013 0.00000 -0.01013 2.05952 R5 4.58525 0.01129 0.00000 0.00000 0.00000 4.58525 R6 2.77157 0.01535 0.01428 0.00000 0.01440 2.78597 R7 2.51781 0.04554 0.05376 0.00000 0.05399 2.57180 R8 2.06541 0.00253 -0.00227 0.00000 -0.00227 2.06314 R9 3.81336 0.01761 0.00000 0.00000 0.00000 3.81336 R10 2.77657 0.01901 0.02614 0.00000 0.02627 2.80285 R11 2.05237 0.00124 0.00123 0.00000 0.00123 2.05361 R12 2.69040 -0.00908 0.01099 0.00000 0.01099 2.70139 R13 2.73824 -0.01053 0.00920 0.00000 0.00903 2.74728 R14 2.78492 0.01558 0.01041 0.00000 0.01070 2.79562 R15 2.52059 0.01287 0.00858 0.00000 0.00858 2.52917 R16 2.52653 0.00938 0.00692 0.00000 0.00692 2.53344 R17 2.04105 0.00059 0.00276 0.00000 0.00276 2.04381 R18 2.03664 0.00217 0.00267 0.00000 0.00267 2.03931 R19 2.04075 0.00042 -0.00084 0.00000 -0.00084 2.03991 R20 2.04165 0.00021 -0.00093 0.00000 -0.00093 2.04071 A1 2.09195 0.00106 0.00401 0.00000 0.00420 2.09615 A2 2.13726 -0.00149 -0.02599 0.00000 -0.02582 2.11145 A3 2.03848 0.00093 0.02778 0.00000 0.02785 2.06633 A4 2.12083 -0.00057 -0.01114 0.00000 -0.01101 2.10981 A5 2.12830 -0.00215 -0.01052 0.00000 -0.01067 2.11763 A6 2.00748 0.00252 0.02191 0.00000 0.02198 2.02947 A7 2.13624 0.00292 -0.01740 0.00000 -0.01705 2.11918 A8 1.62069 -0.00395 0.00142 0.00000 0.00226 1.62295 A9 2.13658 -0.00503 -0.01824 0.00000 -0.01872 2.11786 A10 1.63553 0.00020 -0.02813 0.00000 -0.02935 1.60617 A11 2.00362 0.00188 0.03067 0.00000 0.03104 2.03466 A12 1.56305 0.00581 0.06009 0.00000 0.06104 1.62409 A13 2.05544 -0.00134 0.00328 0.00000 0.00366 2.05910 A14 2.05007 0.00266 0.03478 0.00000 0.03479 2.08486 A15 2.15512 -0.00096 -0.03265 0.00000 -0.03279 2.12234 A16 2.37510 -0.00243 -0.09370 0.00000 -0.09370 2.28140 A17 2.12745 -0.00861 -0.06033 0.00000 -0.05583 2.07162 A18 2.01684 0.00350 0.00179 0.00000 0.00203 2.01887 A19 2.10642 -0.00121 -0.00179 0.00000 -0.00185 2.10457 A20 2.15977 -0.00229 -0.00050 0.00000 -0.00062 2.15916 A21 2.00671 0.00372 0.00372 0.00000 0.00393 2.01064 A22 2.11184 -0.00044 0.00933 0.00000 0.00923 2.12107 A23 2.16456 -0.00328 -0.01314 0.00000 -0.01324 2.15131 A24 2.16067 -0.00032 -0.00556 0.00000 -0.00554 2.15513 A25 2.14404 0.00144 0.00748 0.00000 0.00750 2.15153 A26 1.97807 -0.00108 -0.00168 0.00000 -0.00166 1.97641 A27 2.15615 0.00025 0.00167 0.00000 0.00167 2.15782 A28 2.15024 0.00069 0.00095 0.00000 0.00095 2.15119 A29 1.97668 -0.00093 -0.00263 0.00000 -0.00263 1.97404 D1 3.02277 0.00173 -0.01856 0.00000 -0.01834 3.00443 D2 -0.37675 0.00108 -0.01421 0.00000 -0.01379 -0.39054 D3 0.07548 -0.00140 -0.06413 0.00000 -0.06453 0.01096 D4 2.95915 -0.00205 -0.05978 0.00000 -0.05998 2.89918 D5 -0.02169 -0.00141 -0.01383 0.00000 -0.01408 -0.03577 D6 -2.94476 -0.00302 -0.03911 0.00000 -0.03941 -2.98416 D7 2.93634 0.00128 0.02544 0.00000 0.02514 2.96149 D8 0.01328 -0.00032 0.00015 0.00000 -0.00018 0.01310 D9 0.36465 0.00055 0.02470 0.00000 0.02425 0.38891 D10 -2.76400 0.00086 0.03037 0.00000 0.03019 -2.73380 D11 -3.01927 -0.00044 0.02454 0.00000 0.02430 -2.99498 D12 0.13526 -0.00013 0.03021 0.00000 0.03024 0.16550 D13 -2.85400 -0.00208 -0.00817 0.00000 -0.00898 -2.86297 D14 0.05487 0.00011 0.02630 0.00000 0.02617 0.08104 D15 -1.17460 -0.00404 -0.04225 0.00000 -0.04412 -1.21872 D16 1.73427 -0.00185 -0.00777 0.00000 -0.00897 1.72530 D17 0.41872 0.00001 0.02769 0.00000 0.02774 0.44646 D18 -2.95559 0.00220 0.06216 0.00000 0.06289 -2.89271 D19 1.31087 -0.00774 -0.19277 0.00000 -0.19301 1.11786 D20 -2.83011 -0.00522 -0.21260 0.00000 -0.21265 -3.04276 D21 -0.82607 -0.00293 -0.17954 0.00000 -0.17890 -1.00496 D22 -0.40520 0.00009 -0.01519 0.00000 -0.01526 -0.42046 D23 2.71858 -0.00019 -0.03255 0.00000 -0.03295 2.68563 D24 2.85831 0.00191 0.02267 0.00000 0.02291 2.88122 D25 -0.30110 0.00164 0.00530 0.00000 0.00522 -0.29588 D26 1.21978 -0.00104 0.02223 0.00000 0.02430 1.24409 D27 -1.93962 -0.00131 0.00487 0.00000 0.00661 -1.93301 D28 2.00399 -0.00427 -0.11982 0.00000 -0.11982 1.88417 D29 0.01304 -0.00005 -0.00844 0.00000 -0.00818 0.00486 D30 3.14125 -0.00034 -0.01399 0.00000 -0.01405 3.12720 D31 -3.11013 0.00022 0.00955 0.00000 0.01013 -3.09999 D32 0.01808 -0.00007 0.00400 0.00000 0.00427 0.02235 D33 -3.13141 0.00072 0.03035 0.00000 0.03053 -3.10088 D34 0.04291 -0.00072 0.01505 0.00000 0.01523 0.05814 D35 -0.00915 0.00049 0.01157 0.00000 0.01139 0.00225 D36 -3.11801 -0.00096 -0.00373 0.00000 -0.00391 -3.12192 D37 3.13483 -0.00047 -0.00462 0.00000 -0.00478 3.13005 D38 -0.02376 0.00032 -0.00612 0.00000 -0.00628 -0.03004 D39 0.00739 -0.00020 0.00134 0.00000 0.00150 0.00889 D40 3.13199 0.00060 -0.00016 0.00000 0.00000 3.13199 Item Value Threshold Converged? Maximum Force 0.045571 0.000450 NO RMS Force 0.007769 0.000300 NO Maximum Displacement 0.378965 0.001800 NO RMS Displacement 0.088676 0.001200 NO Predicted change in Energy=-1.019367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428494 -1.014090 1.723561 2 6 0 -0.260412 0.305499 1.439105 3 6 0 0.744860 -1.592425 -0.277913 4 6 0 0.108391 -2.009246 0.850503 5 1 0 -1.084438 -1.334892 2.535458 6 1 0 -0.154502 -3.052511 1.003635 7 1 0 0.947796 -2.277892 -1.103081 8 1 0 -0.769318 1.072725 2.022334 9 16 0 -1.693558 0.140258 -0.511858 10 8 0 -1.856403 1.501397 -0.917189 11 8 0 -0.967100 -0.954231 -1.134653 12 6 0 1.376952 -0.252995 -0.357139 13 6 0 0.832782 0.768042 0.564772 14 6 0 2.400188 -0.031142 -1.190824 15 1 0 2.918872 0.915371 -1.260142 16 1 0 2.780223 -0.775921 -1.873069 17 6 0 1.301250 2.022369 0.631996 18 1 0 2.106277 2.393759 0.016155 19 1 0 0.898273 2.770046 1.298908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360324 0.000000 3 C 2.391052 2.749697 0.000000 4 C 1.428570 2.416715 1.360939 0.000000 5 H 1.091950 2.138198 3.365667 2.171789 0.000000 6 H 2.179112 3.387784 2.140810 1.086722 2.482233 7 H 3.388404 3.820522 1.091765 2.143190 4.272961 8 H 2.135468 1.089852 3.832349 3.412054 2.481777 9 S 2.816026 2.426411 3.000467 3.118239 3.439946 10 O 3.916652 3.086986 4.092307 4.394288 4.534450 11 O 2.909136 2.951365 2.017945 2.492104 3.691665 12 C 2.858009 2.493866 1.483202 2.480336 3.949185 13 C 2.471761 1.474272 2.507917 2.884391 3.461454 14 C 4.178669 3.756148 2.451759 3.651335 5.265697 15 H 4.881615 4.214941 3.461234 4.572419 5.957916 16 H 4.825799 4.624438 2.711808 4.009691 5.889242 17 C 3.661094 2.457205 3.768850 4.210057 4.537166 18 H 4.577525 3.462201 4.222510 4.906541 5.516375 19 H 4.032409 2.726940 4.641233 4.864835 4.723422 6 7 8 9 10 6 H 0.000000 7 H 2.500670 0.000000 8 H 4.293405 4.893193 0.000000 9 S 3.854761 3.629565 2.854092 0.000000 10 O 5.227247 4.709682 3.163275 1.429514 0.000000 11 O 3.104089 2.328068 3.756892 1.453796 2.620736 12 C 3.469056 2.200185 3.467838 3.099455 3.721039 13 C 3.970385 3.474575 2.187246 2.817027 3.156855 14 C 4.524463 2.676757 4.646362 4.153208 4.532341 15 H 5.505852 3.755893 4.939854 4.736586 4.823307 16 H 4.697967 2.491302 5.584882 4.765186 5.253397 17 C 5.292611 4.650555 2.668729 3.717475 3.555581 18 H 5.978972 4.941568 3.746857 4.449249 4.167766 19 H 5.924331 5.590499 2.486987 4.112450 3.756167 11 12 13 14 15 11 O 0.000000 12 C 2.567263 0.000000 13 C 3.015600 1.479377 0.000000 14 C 3.491973 1.338380 2.485473 0.000000 15 H 4.314155 2.134950 2.775570 1.081538 0.000000 16 H 3.823543 2.130884 3.481295 1.079158 1.804265 17 C 4.138430 2.482216 1.340641 2.957574 2.724396 18 H 4.688181 2.770662 2.136757 2.724578 2.115391 19 H 4.824113 3.480000 2.133370 4.037470 3.751184 16 17 18 19 16 H 0.000000 17 C 4.036476 0.000000 18 H 3.751032 1.079472 0.000000 19 H 5.116352 1.079900 1.801755 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251654 -1.194843 1.614229 2 6 0 -0.147613 0.156543 1.498422 3 6 0 0.855973 -1.457798 -0.488423 4 6 0 0.285505 -2.044385 0.599068 5 1 0 -0.858960 -1.646365 2.401414 6 1 0 0.070368 -3.109296 0.624432 7 1 0 1.049729 -2.021505 -1.403106 8 1 0 -0.660445 0.818885 2.195620 9 16 0 -1.656015 0.180875 -0.401999 10 8 0 -1.889174 1.574349 -0.619661 11 8 0 -0.914936 -0.790938 -1.189338 12 6 0 1.431315 -0.092662 -0.415802 13 6 0 0.887980 0.775898 0.651412 14 6 0 2.408212 0.279911 -1.251340 15 1 0 2.886097 1.249498 -1.215945 16 1 0 2.787245 -0.353136 -2.038846 17 6 0 1.309610 2.030600 0.864176 18 1 0 2.072227 2.513568 0.272215 19 1 0 0.906900 2.667478 1.637735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3027604 1.0683917 0.9164988 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 348.4249158939 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 Lowest energy guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997054 -0.050435 -0.007078 -0.057352 Ang= -8.80 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975922 0.075341 0.016465 0.204034 Ang= 25.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872920509806E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002844995 -0.008761352 0.006153831 2 6 0.000785952 0.010782497 0.004960767 3 6 0.013877546 -0.002811339 -0.009491313 4 6 -0.005196664 -0.006281191 0.009025749 5 1 0.000798103 -0.000404391 0.000410034 6 1 0.000629747 0.000163684 0.000891134 7 1 0.002390440 -0.001203491 0.000289450 8 1 0.000397345 0.001365453 0.001293874 9 16 -0.001600381 0.004474432 -0.010334303 10 8 0.000482450 -0.006027089 0.002577864 11 8 -0.011689868 0.007644564 -0.003386656 12 6 0.000783159 -0.003213200 0.000171331 13 6 -0.001344466 0.001634090 0.000315927 14 6 0.001625745 0.000994990 -0.003093082 15 1 0.000102156 -0.000162185 -0.000218018 16 1 0.001024721 -0.000564792 -0.000260742 17 6 -0.000879274 0.001982444 0.000330820 18 1 0.000393046 0.000174290 0.000039324 19 1 0.000265237 0.000212584 0.000324008 ------------------------------------------------------------------- Cartesian Forces: Max 0.013877546 RMS 0.004453408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015412983 RMS 0.003139649 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00761 0.00815 0.00936 0.01216 0.01378 Eigenvalues --- 0.01516 0.01679 0.02059 0.02715 0.02944 Eigenvalues --- 0.02945 0.02965 0.02979 0.03196 0.03841 Eigenvalues --- 0.08376 0.12564 0.15031 0.15498 0.15745 Eigenvalues --- 0.15992 0.16000 0.16000 0.16005 0.17617 Eigenvalues --- 0.19127 0.21233 0.23146 0.24033 0.24845 Eigenvalues --- 0.25021 0.28112 0.29547 0.30601 0.32662 Eigenvalues --- 0.32827 0.33133 0.33682 0.35659 0.35746 Eigenvalues --- 0.35868 0.35913 0.36006 0.36089 0.49292 Eigenvalues --- 0.55777 0.58443 0.67220 0.927921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.48754349D-03 EMin= 7.60509262D-03 Quartic linear search produced a step of -0.01220. Iteration 1 RMS(Cart)= 0.05613972 RMS(Int)= 0.00120225 Iteration 2 RMS(Cart)= 0.00140503 RMS(Int)= 0.00019142 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00019142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019142 Iteration 1 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57064 0.01134 0.00025 0.02045 0.02079 2.59143 R2 2.69961 0.00410 -0.00013 0.01255 0.01244 2.71205 R3 2.06349 -0.00006 -0.00001 0.00020 0.00019 2.06368 R4 2.05952 0.00147 -0.00006 0.00825 0.00818 2.06771 R5 4.58525 0.00683 0.00000 0.00000 0.00000 4.58525 R6 2.78597 0.00419 0.00009 0.01012 0.01017 2.79615 R7 2.57180 0.01541 0.00032 0.03111 0.03138 2.60318 R8 2.06314 0.00098 -0.00001 0.00452 0.00450 2.06764 R9 3.81336 0.01192 0.00000 0.00000 0.00000 3.81336 R10 2.80285 0.00118 0.00016 -0.00177 -0.00163 2.80122 R11 2.05361 -0.00018 0.00001 -0.00072 -0.00071 2.05290 R12 2.70139 -0.00652 0.00007 -0.00944 -0.00937 2.69202 R13 2.74728 -0.00325 0.00006 -0.00631 -0.00624 2.74103 R14 2.79562 0.00796 0.00006 0.01694 0.01694 2.81255 R15 2.52917 0.00437 0.00005 0.00386 0.00391 2.53308 R16 2.53344 0.00217 0.00004 0.00113 0.00117 2.53461 R17 2.04381 -0.00008 0.00002 -0.00114 -0.00112 2.04269 R18 2.03931 0.00092 0.00002 0.00132 0.00134 2.04065 R19 2.03991 0.00033 -0.00001 0.00115 0.00115 2.04105 R20 2.04071 0.00025 -0.00001 0.00095 0.00095 2.04166 A1 2.09615 -0.00125 0.00002 -0.00453 -0.00451 2.09164 A2 2.11145 0.00093 -0.00016 0.01294 0.01274 2.12419 A3 2.06633 0.00029 0.00017 -0.00863 -0.00844 2.05790 A4 2.10981 0.00120 -0.00007 0.00381 0.00319 2.11301 A5 2.11763 -0.00145 -0.00006 -0.00267 -0.00312 2.11451 A6 2.02947 0.00007 0.00013 -0.01296 -0.01321 2.01625 A7 2.11918 0.00028 -0.00011 0.00731 0.00682 2.12601 A8 1.62295 0.00439 0.00000 0.02379 0.02352 1.64647 A9 2.11786 -0.00139 -0.00010 -0.00358 -0.00375 2.11411 A10 1.60617 0.00166 -0.00016 0.03540 0.03511 1.64129 A11 2.03466 0.00100 0.00018 -0.00676 -0.00635 2.02830 A12 1.62409 -0.00554 0.00035 -0.04137 -0.04095 1.58314 A13 2.05910 0.00129 0.00002 0.00697 0.00650 2.06561 A14 2.08486 -0.00134 0.00021 -0.01358 -0.01370 2.07116 A15 2.12234 0.00019 -0.00020 0.01470 0.01432 2.13665 A16 2.28140 0.00207 -0.00057 0.03754 0.03697 2.31838 A17 2.07162 -0.00191 -0.00042 0.01666 0.01594 2.08756 A18 2.01887 -0.00018 0.00001 -0.00104 -0.00138 2.01749 A19 2.10457 -0.00066 -0.00001 -0.00077 -0.00085 2.10372 A20 2.15916 0.00085 0.00000 0.00290 0.00282 2.16198 A21 2.01064 0.00290 0.00002 0.00932 0.00911 2.01975 A22 2.12107 -0.00285 0.00006 -0.01318 -0.01308 2.10799 A23 2.15131 -0.00006 -0.00008 0.00357 0.00354 2.15485 A24 2.15513 0.00009 -0.00003 0.00258 0.00253 2.15766 A25 2.15153 0.00038 0.00005 -0.00042 -0.00039 2.15114 A26 1.97641 -0.00047 -0.00001 -0.00202 -0.00204 1.97437 A27 2.15782 0.00006 0.00001 -0.00026 -0.00028 2.15754 A28 2.15119 0.00018 0.00001 0.00090 0.00088 2.15207 A29 1.97404 -0.00023 -0.00002 -0.00043 -0.00048 1.97357 D1 3.00443 0.00041 -0.00012 0.04487 0.04494 3.04936 D2 -0.39054 -0.00040 -0.00009 -0.01295 -0.01296 -0.40350 D3 0.01096 0.00064 -0.00038 0.04740 0.04724 0.05820 D4 2.89918 -0.00016 -0.00036 -0.01043 -0.01065 2.88852 D5 -0.03577 0.00160 -0.00008 0.04306 0.04298 0.00721 D6 -2.98416 0.00078 -0.00023 -0.00440 -0.00419 -2.98835 D7 2.96149 0.00143 0.00016 0.04241 0.04253 3.00402 D8 0.01310 0.00061 0.00001 -0.00505 -0.00464 0.00846 D9 0.38891 -0.00028 0.00016 -0.03142 -0.03132 0.35759 D10 -2.73380 0.00037 0.00019 -0.01442 -0.01438 -2.74818 D11 -2.99498 -0.00088 0.00015 -0.08447 -0.08399 -3.07897 D12 0.16550 -0.00023 0.00018 -0.06747 -0.06705 0.09844 D13 -2.86297 -0.00141 -0.00004 -0.04681 -0.04701 -2.90999 D14 0.08104 -0.00075 0.00016 -0.00159 -0.00127 0.07978 D15 -1.21872 0.00328 -0.00023 0.01020 0.01005 -1.20867 D16 1.72530 0.00394 -0.00003 0.05541 0.05579 1.78109 D17 0.44646 -0.00068 0.00017 -0.02417 -0.02405 0.42241 D18 -2.89271 -0.00002 0.00037 0.02105 0.02169 -2.87101 D19 1.11786 0.00028 -0.00117 0.00959 0.00783 1.12569 D20 -3.04276 0.00102 -0.00129 0.02162 0.02093 -3.02183 D21 -1.00496 0.00178 -0.00110 0.01482 0.01367 -0.99129 D22 -0.42046 -0.00048 -0.00009 -0.02121 -0.02123 -0.44169 D23 2.68563 -0.00005 -0.00019 0.01187 0.01169 2.69732 D24 2.88122 0.00027 0.00013 -0.00090 -0.00070 2.88052 D25 -0.29588 0.00070 0.00003 0.03217 0.03222 -0.26365 D26 1.24409 0.00111 0.00011 -0.01914 -0.01905 1.22503 D27 -1.93301 0.00154 0.00001 0.01394 0.01387 -1.91914 D28 1.88417 -0.00042 -0.00073 -0.04855 -0.04928 1.83489 D29 0.00486 0.00142 -0.00005 0.04812 0.04813 0.05299 D30 3.12720 0.00073 -0.00008 0.03059 0.03049 -3.12549 D31 -3.09999 0.00101 0.00005 0.01397 0.01406 -3.08593 D32 0.02235 0.00032 0.00002 -0.00356 -0.00358 0.01877 D33 -3.10088 -0.00025 0.00018 -0.02503 -0.02486 -3.12574 D34 0.05814 -0.00078 0.00009 -0.03543 -0.03535 0.02279 D35 0.00225 0.00019 0.00007 0.01072 0.01081 0.01306 D36 -3.12192 -0.00034 -0.00002 0.00032 0.00032 -3.12160 D37 3.13005 -0.00054 -0.00003 -0.01432 -0.01428 3.11577 D38 -0.03004 -0.00004 -0.00004 0.00058 0.00061 -0.02943 D39 0.00889 0.00013 0.00001 0.00403 0.00397 0.01286 D40 3.13199 0.00063 0.00000 0.01893 0.01887 -3.13233 Item Value Threshold Converged? Maximum Force 0.015444 0.000450 NO RMS Force 0.002812 0.000300 NO Maximum Displacement 0.236184 0.001800 NO RMS Displacement 0.056016 0.001200 NO Predicted change in Energy=-1.308301D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426240 -1.039125 1.750930 2 6 0 -0.276827 0.291332 1.454130 3 6 0 0.742363 -1.612082 -0.284007 4 6 0 0.093611 -2.033263 0.855883 5 1 0 -1.050976 -1.375351 2.581132 6 1 0 -0.158325 -3.075327 1.031327 7 1 0 0.971243 -2.298815 -1.104480 8 1 0 -0.738508 1.063957 2.076335 9 16 0 -1.633909 0.217589 -0.555934 10 8 0 -1.731420 1.597306 -0.896861 11 8 0 -0.931320 -0.899636 -1.157683 12 6 0 1.372529 -0.272314 -0.356424 13 6 0 0.798464 0.758115 0.551221 14 6 0 2.392835 -0.044075 -1.195285 15 1 0 2.897811 0.908034 -1.278519 16 1 0 2.789956 -0.794484 -1.862585 17 6 0 1.235560 2.025137 0.602008 18 1 0 2.032352 2.408162 -0.018465 19 1 0 0.822439 2.768959 1.267834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371324 0.000000 3 C 2.415550 2.771796 0.000000 4 C 1.435153 2.428757 1.377542 0.000000 5 H 1.092053 2.155753 3.388381 2.172420 0.000000 6 H 2.176172 3.395172 2.163892 1.086347 2.467516 7 H 3.419523 3.848769 1.094149 2.164204 4.304171 8 H 2.150896 1.094184 3.863338 3.431427 2.510514 9 S 2.891266 2.426411 3.011364 3.169209 3.566294 10 O 3.957911 3.057543 4.098215 4.425367 4.625595 11 O 2.955435 2.944204 2.017945 2.527853 3.770857 12 C 2.874805 2.513201 1.482340 2.491237 3.964757 13 C 2.483802 1.479656 2.513680 2.895069 3.477448 14 C 4.197319 3.776108 2.452169 3.667505 5.281425 15 H 4.900847 4.233913 3.462080 4.590255 5.975255 16 H 4.843682 4.645939 2.711644 4.024291 5.902269 17 C 3.670327 2.453469 3.775928 4.223637 4.550659 18 H 4.589032 3.461476 4.230478 4.924373 5.529899 19 H 4.036593 2.716934 4.648457 4.874652 4.733893 6 7 8 9 10 6 H 0.000000 7 H 2.537827 0.000000 8 H 4.308401 4.934477 0.000000 9 S 3.942086 3.663333 2.906359 0.000000 10 O 5.293962 4.746288 3.179659 1.424555 0.000000 11 O 3.181654 2.362261 3.788370 1.450492 2.634939 12 C 3.482276 2.197117 3.487178 3.052619 3.663612 13 C 3.980104 3.480807 2.186732 2.726610 3.033396 14 C 4.544745 2.667024 4.662246 4.085573 4.448895 15 H 5.526529 3.745108 4.949967 4.640617 4.695799 16 H 4.719039 2.479002 5.605261 4.722522 5.205393 17 C 5.304900 4.656020 2.644703 3.583562 3.351509 18 H 5.997481 4.945807 3.724613 4.304527 3.949056 19 H 5.930726 5.597531 2.448931 3.983625 3.546952 11 12 13 14 15 11 O 0.000000 12 C 2.518585 0.000000 13 C 2.942897 1.488339 0.000000 14 C 3.432696 1.340450 2.497161 0.000000 15 H 4.236096 2.137748 2.788849 1.080944 0.000000 16 H 3.788910 2.133139 3.493288 1.079864 1.803145 17 C 4.043041 2.493118 1.341260 2.975094 2.747249 18 H 4.585051 2.781103 2.137680 2.743778 2.141760 19 H 4.734701 3.491441 2.134855 4.055399 3.775464 16 17 18 19 16 H 0.000000 17 C 4.054704 0.000000 18 H 3.772490 1.080079 0.000000 19 H 5.135053 1.080400 1.802396 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075252 -1.362870 1.566139 2 6 0 -0.223550 -0.000482 1.516784 3 6 0 1.093801 -1.300211 -0.546743 4 6 0 0.601202 -2.046660 0.501008 5 1 0 -0.576454 -1.967665 2.324821 6 1 0 0.583023 -3.132729 0.484474 7 1 0 1.424702 -1.764811 -1.480453 8 1 0 -0.808932 0.531520 2.272786 9 16 0 -1.624829 -0.007721 -0.464083 10 8 0 -2.026636 1.356523 -0.546220 11 8 0 -0.730593 -0.822275 -1.264564 12 6 0 1.423202 0.135051 -0.376893 13 6 0 0.686731 0.839761 0.707610 14 6 0 2.333035 0.723022 -1.166386 15 1 0 2.621475 1.760955 -1.077284 16 1 0 2.848635 0.206420 -1.962242 17 6 0 0.848579 2.141681 0.986515 18 1 0 1.517482 2.791350 0.441474 19 1 0 0.318679 2.648768 1.779821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2800627 1.0956991 0.9326938 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 348.7441946303 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996328 -0.032234 0.015088 -0.077872 Ang= -9.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.801337319774E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0002 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 -0.000282454 -0.001300475 -0.004898953 2 6 0.004185135 -0.000150376 0.006569109 3 6 0.004685163 -0.007673171 0.006561845 4 6 0.001699867 0.004685061 -0.000612320 5 1 0.001175527 0.001346185 -0.000309335 6 1 0.000853904 0.000887164 -0.001535995 7 1 -0.000029952 -0.000443000 0.002205307 8 1 -0.000661464 -0.001656604 -0.001315063 9 16 -0.002140813 0.001330190 -0.004382965 10 8 -0.000602981 -0.003383494 -0.000118585 11 8 -0.009862854 0.005793663 -0.004199251 12 6 -0.001340545 0.002129285 0.000962606 13 6 0.000943370 -0.002575568 0.001626527 14 6 0.000106356 0.000468021 -0.000057572 15 1 -0.000005795 -0.000054528 0.000114828 16 1 0.000506533 -0.000205952 -0.000138130 17 6 0.001049555 0.000499194 -0.000022226 18 1 -0.000194562 0.000145893 -0.000142213 19 1 -0.000083993 0.000158512 -0.000307612 ------------------------------------------------------------------- Cartesian Forces: Max 0.009862854 RMS 0.002834982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010720049 RMS 0.001833499 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -7.16D-04 DEPred=-1.31D-03 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 7.1352D-01 6.5255D-01 Trust test= 5.47D-01 RLast= 2.18D-01 DXMaxT set to 6.53D-01 ITU= 1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00749 0.00880 0.00950 0.01249 0.01355 Eigenvalues --- 0.01523 0.01869 0.02084 0.02749 0.02916 Eigenvalues --- 0.02944 0.02956 0.02982 0.03145 0.03929 Eigenvalues --- 0.07855 0.12375 0.15259 0.15459 0.15783 Eigenvalues --- 0.15993 0.16000 0.16000 0.16002 0.17964 Eigenvalues --- 0.19397 0.21203 0.23013 0.24092 0.24993 Eigenvalues --- 0.25446 0.28849 0.29578 0.31621 0.32614 Eigenvalues --- 0.32794 0.33127 0.34312 0.35740 0.35743 Eigenvalues --- 0.35882 0.35911 0.36005 0.36092 0.49938 Eigenvalues --- 0.57617 0.58461 0.75210 0.909501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.95120037D-04 EMin= 7.49354679D-03 Quartic linear search produced a step of -0.29847. Iteration 1 RMS(Cart)= 0.02902015 RMS(Int)= 0.00076096 Iteration 2 RMS(Cart)= 0.00079876 RMS(Int)= 0.00006529 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00006529 Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59143 -0.00276 -0.00620 0.00222 -0.00398 2.58745 R2 2.71205 -0.00390 -0.00371 0.00109 -0.00264 2.70941 R3 2.06368 -0.00132 -0.00006 -0.00260 -0.00266 2.06102 R4 2.06771 -0.00164 -0.00244 -0.00124 -0.00368 2.06403 R5 4.58525 0.00594 0.00000 0.00000 0.00000 4.58525 R6 2.79615 -0.00128 -0.00304 -0.00132 -0.00435 2.79180 R7 2.60318 -0.00699 -0.00936 -0.00244 -0.01182 2.59136 R8 2.06764 -0.00138 -0.00134 -0.00230 -0.00364 2.06400 R9 3.81336 0.01072 0.00000 0.00000 0.00000 3.81336 R10 2.80122 0.00130 0.00049 -0.00201 -0.00155 2.79967 R11 2.05290 -0.00130 0.00021 -0.00309 -0.00288 2.05002 R12 2.69202 -0.00321 0.00280 -0.00701 -0.00422 2.68780 R13 2.74103 -0.00155 0.00186 -0.01300 -0.01113 2.72990 R14 2.81255 -0.00204 -0.00506 0.00662 0.00155 2.81410 R15 2.53308 0.00055 -0.00117 0.00298 0.00181 2.53490 R16 2.53461 0.00099 -0.00035 0.00203 0.00168 2.53629 R17 2.04269 -0.00006 0.00033 -0.00046 -0.00013 2.04256 R18 2.04065 0.00041 -0.00040 0.00176 0.00136 2.04201 R19 2.04105 -0.00001 -0.00034 0.00044 0.00009 2.04115 R20 2.04166 -0.00005 -0.00028 0.00028 -0.00001 2.04166 A1 2.09164 0.00123 0.00134 0.00112 0.00239 2.09403 A2 2.12419 -0.00152 -0.00380 0.00027 -0.00366 2.12053 A3 2.05790 0.00037 0.00252 0.00214 0.00452 2.06242 A4 2.11301 -0.00042 -0.00095 0.00354 0.00262 2.11562 A5 2.11451 -0.00061 0.00093 -0.00494 -0.00392 2.11059 A6 2.01625 0.00113 0.00394 0.00381 0.00775 2.02401 A7 2.12601 -0.00062 -0.00204 -0.00248 -0.00445 2.12156 A8 1.64647 -0.00226 -0.00702 0.00823 0.00121 1.64768 A9 2.11411 -0.00040 0.00112 -0.00522 -0.00408 2.11003 A10 1.64129 0.00091 -0.01048 0.02345 0.01314 1.65442 A11 2.02830 0.00092 0.00190 0.00407 0.00584 2.03414 A12 1.58314 0.00204 0.01222 -0.01223 -0.00011 1.58303 A13 2.06561 0.00060 -0.00194 0.00550 0.00367 2.06927 A14 2.07116 0.00121 0.00409 0.00026 0.00445 2.07561 A15 2.13665 -0.00189 -0.00427 -0.00433 -0.00853 2.12813 A16 2.31838 -0.00067 -0.01104 0.01144 0.00041 2.31879 A17 2.08756 0.00056 -0.00476 0.00642 0.00139 2.08894 A18 2.01749 0.00007 0.00041 0.00106 0.00152 2.01901 A19 2.10372 0.00053 0.00025 -0.00125 -0.00097 2.10275 A20 2.16198 -0.00060 -0.00084 0.00019 -0.00063 2.16135 A21 2.01975 -0.00101 -0.00272 0.00327 0.00059 2.02034 A22 2.10799 0.00148 0.00390 -0.00290 0.00096 2.10895 A23 2.15485 -0.00044 -0.00106 -0.00011 -0.00120 2.15365 A24 2.15766 -0.00026 -0.00075 -0.00042 -0.00118 2.15648 A25 2.15114 0.00038 0.00012 0.00211 0.00222 2.15336 A26 1.97437 -0.00013 0.00061 -0.00162 -0.00102 1.97334 A27 2.15754 0.00001 0.00008 0.00014 0.00023 2.15777 A28 2.15207 0.00016 -0.00026 0.00098 0.00072 2.15279 A29 1.97357 -0.00017 0.00014 -0.00113 -0.00099 1.97258 D1 3.04936 -0.00044 -0.01341 -0.00357 -0.01706 3.03230 D2 -0.40350 0.00012 0.00387 0.00638 0.01017 -0.39333 D3 0.05820 -0.00116 -0.01410 -0.03167 -0.04578 0.01242 D4 2.88852 -0.00061 0.00318 -0.02172 -0.01855 2.86998 D5 0.00721 -0.00110 -0.01283 -0.00650 -0.01934 -0.01213 D6 -2.98835 -0.00040 0.00125 -0.01670 -0.01555 -3.00390 D7 3.00402 -0.00056 -0.01269 0.02040 0.00774 3.01176 D8 0.00846 0.00013 0.00138 0.01019 0.01153 0.01999 D9 0.35759 0.00027 0.00935 -0.00246 0.00692 0.36451 D10 -2.74818 -0.00029 0.00429 -0.01031 -0.00599 -2.75417 D11 -3.07897 0.00056 0.02507 0.00704 0.03206 -3.04691 D12 0.09844 0.00000 0.02001 -0.00082 0.01914 0.11759 D13 -2.90999 0.00024 0.01403 -0.01961 -0.00545 -2.91543 D14 0.07978 -0.00019 0.00038 -0.00855 -0.00817 0.07161 D15 -1.20867 -0.00021 -0.00300 0.01307 0.01018 -1.19849 D16 1.78109 -0.00065 -0.01665 0.02413 0.00746 1.78855 D17 0.42241 0.00076 0.00718 0.00315 0.01033 0.43274 D18 -2.87101 0.00032 -0.00647 0.01421 0.00761 -2.86341 D19 1.12569 -0.00031 -0.00234 -0.03784 -0.04003 1.08566 D20 -3.02183 -0.00111 -0.00625 -0.03611 -0.04254 -3.06437 D21 -0.99129 0.00004 -0.00408 -0.03192 -0.03600 -1.02729 D22 -0.44169 0.00024 0.00634 0.00130 0.00761 -0.43408 D23 2.69732 -0.00012 -0.00349 0.00060 -0.00288 2.69445 D24 2.88052 0.00088 0.00021 0.02346 0.02365 2.90416 D25 -0.26365 0.00052 -0.00962 0.02276 0.01315 -0.25050 D26 1.22503 -0.00119 0.00569 0.00313 0.00868 1.23371 D27 -1.91914 -0.00156 -0.00414 0.00243 -0.00182 -1.92095 D28 1.83489 0.00240 0.01471 0.08896 0.10367 1.93856 D29 0.05299 -0.00098 -0.01437 -0.00104 -0.01545 0.03754 D30 -3.12549 -0.00036 -0.00910 0.00698 -0.00212 -3.12761 D31 -3.08593 -0.00061 -0.00420 -0.00032 -0.00457 -3.09050 D32 0.01877 0.00001 0.00107 0.00771 0.00877 0.02754 D33 -3.12574 0.00028 0.00742 0.00045 0.00786 -3.11788 D34 0.02279 -0.00005 0.01055 -0.01390 -0.00336 0.01942 D35 0.01306 -0.00012 -0.00323 -0.00030 -0.00352 0.00954 D36 -3.12160 -0.00044 -0.00009 -0.01466 -0.01474 -3.13635 D37 3.11577 0.00053 0.00426 0.00599 0.01025 3.12602 D38 -0.02943 0.00003 -0.00018 0.00336 0.00317 -0.02626 D39 0.01286 -0.00007 -0.00119 -0.00255 -0.00373 0.00913 D40 -3.13233 -0.00057 -0.00563 -0.00518 -0.01081 3.14005 Item Value Threshold Converged? Maximum Force 0.006963 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.219927 0.001800 NO RMS Displacement 0.029194 0.001200 NO Predicted change in Energy=-3.628105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432287 -1.029126 1.737557 2 6 0 -0.270579 0.300195 1.452042 3 6 0 0.740492 -1.607832 -0.288698 4 6 0 0.093603 -2.022263 0.847176 5 1 0 -1.050760 -1.361562 2.572113 6 1 0 -0.153639 -3.064500 1.018811 7 1 0 0.975082 -2.302188 -1.098503 8 1 0 -0.748073 1.071894 2.059873 9 16 0 -1.651166 0.198542 -0.540724 10 8 0 -1.847800 1.560969 -0.898681 11 8 0 -0.928884 -0.886574 -1.163383 12 6 0 1.375936 -0.271279 -0.357550 13 6 0 0.813563 0.758651 0.559277 14 6 0 2.400405 -0.047258 -1.194006 15 1 0 2.913864 0.900886 -1.269359 16 1 0 2.799671 -0.798980 -1.859713 17 6 0 1.261081 2.022827 0.613531 18 1 0 2.059577 2.401921 -0.007253 19 1 0 0.851552 2.769796 1.278047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369219 0.000000 3 C 2.411642 2.773627 0.000000 4 C 1.433757 2.427406 1.371287 0.000000 5 H 1.090645 2.150505 3.384298 2.172901 0.000000 6 H 2.176462 3.394485 2.151959 1.084825 2.473372 7 H 3.412420 3.850890 1.092221 2.154305 4.296770 8 H 2.148929 1.092236 3.861677 3.428244 2.505138 9 S 2.860664 2.426411 3.007746 3.146817 3.533293 10 O 3.957526 3.098883 4.136742 4.433577 4.606828 11 O 2.946588 2.946563 2.017945 2.525394 3.767545 12 C 2.869403 2.512413 1.481521 2.482275 3.957334 13 C 2.477222 1.477354 2.514884 2.886989 3.467349 14 C 4.193122 3.775772 2.451589 3.659017 5.274618 15 H 4.895224 4.231730 3.461056 4.580217 5.966056 16 H 4.841370 4.647832 2.713401 4.018267 5.897745 17 C 3.666790 2.452866 3.777131 4.216675 4.542548 18 H 4.585393 3.460697 4.230522 4.916147 5.521877 19 H 4.036236 2.718159 4.650877 4.870725 4.728797 6 7 8 9 10 6 H 0.000000 7 H 2.517568 0.000000 8 H 4.306613 4.932448 0.000000 9 S 3.914356 3.669054 2.888153 0.000000 10 O 5.286011 4.788797 3.194000 1.422324 0.000000 11 O 3.179047 2.373449 3.775934 1.444602 2.627726 12 C 3.469301 2.198701 3.487043 3.068817 3.747323 13 C 3.970281 3.484689 2.188291 2.756558 3.138823 14 C 4.530281 2.669340 4.664027 4.111256 4.552017 15 H 5.510860 3.748033 4.952052 4.675863 4.821468 16 H 4.705371 2.483586 5.608013 4.748130 5.300182 17 C 5.295902 4.660323 2.651958 3.625121 3.487870 18 H 5.986057 4.949303 3.731606 4.348458 4.095051 19 H 5.925928 5.602524 2.460269 4.022794 3.672316 11 12 13 14 15 11 O 0.000000 12 C 2.517966 0.000000 13 C 2.951346 1.489158 0.000000 14 C 3.433592 1.341410 2.498312 0.000000 15 H 4.239452 2.137893 2.788442 1.080876 0.000000 16 H 3.794030 2.135880 3.496048 1.080585 1.803081 17 C 4.051911 2.493815 1.342147 2.974979 2.745126 18 H 4.591485 2.781379 2.138655 2.742813 2.139118 19 H 4.743372 3.492606 2.136066 4.055340 3.772961 16 17 18 19 16 H 0.000000 17 C 4.055464 0.000000 18 H 3.771619 1.080130 0.000000 19 H 5.135841 1.080397 1.801847 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113293 -1.307553 1.584822 2 6 0 -0.197769 0.057336 1.516232 3 6 0 1.044995 -1.342965 -0.530156 4 6 0 0.533940 -2.038940 0.535146 5 1 0 -0.624807 -1.871595 2.365666 6 1 0 0.479205 -3.122374 0.539664 7 1 0 1.357743 -1.848718 -1.446317 8 1 0 -0.772399 0.626527 2.250263 9 16 0 -1.632410 0.024505 -0.440346 10 8 0 -2.078561 1.368967 -0.568311 11 8 0 -0.763415 -0.803140 -1.244541 12 6 0 1.435544 0.079526 -0.392699 13 6 0 0.747299 0.836001 0.689731 14 6 0 2.365140 0.610992 -1.200645 15 1 0 2.702603 1.635437 -1.130460 16 1 0 2.856622 0.056317 -1.987058 17 6 0 0.971307 2.135367 0.940386 18 1 0 1.661936 2.743357 0.374648 19 1 0 0.470495 2.683779 1.725045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929443 1.0747260 0.9227689 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 348.3115889823 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.011760 -0.005436 0.015632 Ang= 2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.769016369838E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0002 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 0.001074262 -0.001834082 -0.001017769 2 6 0.003021986 0.000369112 0.005544219 3 6 0.009017759 -0.005668753 0.003242890 4 6 -0.001117803 0.001301586 0.003096907 5 1 -0.000049680 0.000595906 -0.000332168 6 1 0.000035143 -0.000163355 -0.000534622 7 1 0.000090270 -0.000380891 0.000644082 8 1 -0.000098675 -0.000803639 -0.000237898 9 16 -0.004755619 0.003522301 -0.004886026 10 8 0.000306218 -0.001759324 0.000778101 11 8 -0.008628055 0.002405814 -0.005772691 12 6 0.000465867 0.002935982 0.000228767 13 6 0.000754526 -0.000472148 -0.001085909 14 6 -0.000156479 0.000206261 0.000942306 15 1 -0.000106195 0.000016604 -0.000060819 16 1 -0.000120740 0.000108326 -0.000077922 17 6 0.000161098 -0.000290292 -0.000510407 18 1 0.000000582 -0.000032944 0.000108945 19 1 0.000105535 -0.000056463 -0.000069986 ------------------------------------------------------------------- Cartesian Forces: Max 0.009017759 RMS 0.002556862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011691973 RMS 0.001518494 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 8 9 DE= -3.23D-04 DEPred=-3.63D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.0975D+00 4.6116D-01 Trust test= 8.91D-01 RLast= 1.54D-01 DXMaxT set to 6.53D-01 ITU= 1 1 0 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.00920 0.01011 0.01245 0.01361 Eigenvalues --- 0.01516 0.01957 0.02086 0.02727 0.02825 Eigenvalues --- 0.02943 0.02957 0.03011 0.03019 0.04185 Eigenvalues --- 0.08111 0.11996 0.14613 0.15479 0.15812 Eigenvalues --- 0.15996 0.15998 0.16000 0.16004 0.18016 Eigenvalues --- 0.19619 0.21233 0.22987 0.24168 0.25025 Eigenvalues --- 0.25398 0.28995 0.30549 0.31434 0.32606 Eigenvalues --- 0.33011 0.33277 0.35243 0.35722 0.35758 Eigenvalues --- 0.35889 0.35921 0.36005 0.37530 0.50386 Eigenvalues --- 0.57757 0.58508 0.73169 0.881721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13288475D-04 EMin= 7.62838034D-03 Quartic linear search produced a step of -0.07708. Iteration 1 RMS(Cart)= 0.00719611 RMS(Int)= 0.00003541 Iteration 2 RMS(Cart)= 0.00003571 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000913 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58745 -0.00014 0.00031 -0.00044 -0.00014 2.58731 R2 2.70941 -0.00218 0.00020 -0.00502 -0.00482 2.70459 R3 2.06102 -0.00041 0.00021 -0.00190 -0.00169 2.05933 R4 2.06403 -0.00066 0.00028 -0.00218 -0.00190 2.06213 R5 4.58525 0.00604 0.00000 0.00000 0.00000 4.58525 R6 2.79180 0.00071 0.00034 0.00112 0.00145 2.79324 R7 2.59136 0.00109 0.00091 0.00090 0.00181 2.59317 R8 2.06400 -0.00022 0.00028 -0.00117 -0.00089 2.06311 R9 3.81336 0.01169 0.00000 0.00000 0.00000 3.81336 R10 2.79967 0.00201 0.00012 0.00622 0.00635 2.80602 R11 2.05002 0.00006 0.00022 -0.00083 -0.00061 2.04941 R12 2.68780 -0.00192 0.00033 -0.00291 -0.00258 2.68522 R13 2.72990 0.00239 0.00086 0.00617 0.00703 2.73693 R14 2.81410 -0.00189 -0.00012 -0.00446 -0.00458 2.80952 R15 2.53490 -0.00074 -0.00014 -0.00079 -0.00093 2.53397 R16 2.53629 -0.00029 -0.00013 -0.00014 -0.00027 2.53602 R17 2.04256 -0.00003 0.00001 -0.00018 -0.00017 2.04239 R18 2.04201 -0.00007 -0.00011 0.00019 0.00008 2.04209 R19 2.04115 -0.00007 -0.00001 -0.00010 -0.00011 2.04104 R20 2.04166 -0.00012 0.00000 -0.00027 -0.00027 2.04139 A1 2.09403 0.00023 -0.00018 0.00086 0.00069 2.09472 A2 2.12053 -0.00063 0.00028 -0.00431 -0.00403 2.11650 A3 2.06242 0.00037 -0.00035 0.00316 0.00281 2.06524 A4 2.11562 -0.00065 -0.00020 -0.00183 -0.00205 2.11357 A5 2.11059 0.00033 0.00030 0.00003 0.00032 2.11091 A6 2.02401 0.00034 -0.00060 0.00499 0.00438 2.02839 A7 2.12156 -0.00034 0.00034 -0.00376 -0.00345 2.11811 A8 1.64768 0.00024 -0.00009 0.00282 0.00273 1.65041 A9 2.11003 -0.00024 0.00031 -0.00323 -0.00293 2.10710 A10 1.65442 0.00042 -0.00101 0.00992 0.00891 1.66334 A11 2.03414 0.00056 -0.00045 0.00448 0.00400 2.03814 A12 1.58303 -0.00060 0.00001 -0.00004 -0.00003 1.58300 A13 2.06927 -0.00008 -0.00028 0.00052 0.00024 2.06951 A14 2.07561 0.00054 -0.00034 0.00356 0.00320 2.07880 A15 2.12813 -0.00049 0.00066 -0.00524 -0.00459 2.12354 A16 2.31879 0.00062 -0.00003 0.00213 0.00209 2.32088 A17 2.08894 -0.00054 -0.00011 0.00082 0.00071 2.08965 A18 2.01901 -0.00023 -0.00012 0.00003 -0.00008 2.01893 A19 2.10275 0.00086 0.00007 0.00264 0.00271 2.10546 A20 2.16135 -0.00063 0.00005 -0.00271 -0.00266 2.15869 A21 2.02034 -0.00004 -0.00005 -0.00022 -0.00026 2.02008 A22 2.10895 0.00081 -0.00007 0.00290 0.00283 2.11179 A23 2.15365 -0.00077 0.00009 -0.00263 -0.00254 2.15111 A24 2.15648 -0.00005 0.00009 -0.00045 -0.00036 2.15612 A25 2.15336 0.00004 -0.00017 0.00071 0.00054 2.15389 A26 1.97334 0.00001 0.00008 -0.00025 -0.00017 1.97317 A27 2.15777 -0.00001 -0.00002 -0.00009 -0.00010 2.15767 A28 2.15279 0.00006 -0.00006 0.00062 0.00056 2.15335 A29 1.97258 -0.00005 0.00008 -0.00052 -0.00044 1.97214 D1 3.03230 -0.00029 0.00132 -0.01350 -0.01217 3.02013 D2 -0.39333 -0.00013 -0.00078 0.00071 -0.00007 -0.39340 D3 0.01242 -0.00003 0.00353 -0.01092 -0.00738 0.00504 D4 2.86998 0.00013 0.00143 0.00329 0.00471 2.87469 D5 -0.01213 0.00002 0.00149 -0.00424 -0.00274 -0.01487 D6 -3.00390 0.00029 0.00120 0.00467 0.00590 -2.99800 D7 3.01176 -0.00031 -0.00060 -0.00725 -0.00786 3.00390 D8 0.01999 -0.00003 -0.00089 0.00166 0.00078 0.02077 D9 0.36451 0.00000 -0.00053 -0.00025 -0.00079 0.36372 D10 -2.75417 0.00006 0.00046 -0.00275 -0.00230 -2.75647 D11 -3.04691 -0.00001 -0.00247 0.01223 0.00977 -3.03714 D12 0.11759 0.00005 -0.00148 0.00973 0.00826 0.12585 D13 -2.91543 -0.00006 0.00042 -0.00841 -0.00797 -2.92340 D14 0.07161 -0.00025 0.00063 -0.01679 -0.01613 0.05548 D15 -1.19849 0.00053 -0.00078 0.00451 0.00372 -1.19477 D16 1.78855 0.00034 -0.00057 -0.00387 -0.00444 1.78411 D17 0.43274 -0.00005 -0.00080 0.00579 0.00499 0.43773 D18 -2.86341 -0.00024 -0.00059 -0.00259 -0.00317 -2.86658 D19 1.08566 0.00006 0.00309 0.00211 0.00518 1.09084 D20 -3.06437 -0.00019 0.00328 0.00014 0.00343 -3.06094 D21 -1.02729 0.00034 0.00277 0.00519 0.00796 -1.01932 D22 -0.43408 0.00001 -0.00059 -0.00484 -0.00542 -0.43950 D23 2.69445 -0.00001 0.00022 -0.00782 -0.00760 2.68685 D24 2.90416 0.00012 -0.00182 0.00957 0.00777 2.91193 D25 -0.25050 0.00010 -0.00101 0.00659 0.00559 -0.24491 D26 1.23371 -0.00009 -0.00067 -0.00180 -0.00247 1.23124 D27 -1.92095 -0.00011 0.00014 -0.00478 -0.00464 -1.92560 D28 1.93856 -0.00040 -0.00799 -0.01093 -0.01892 1.91964 D29 0.03754 0.00012 0.00119 0.00231 0.00352 0.04105 D30 -3.12761 0.00007 0.00016 0.00497 0.00514 -3.12247 D31 -3.09050 0.00013 0.00035 0.00536 0.00572 -3.08477 D32 0.02754 0.00008 -0.00068 0.00802 0.00735 0.03489 D33 -3.11788 -0.00009 -0.00061 -0.00148 -0.00208 -3.11996 D34 0.01942 0.00015 0.00026 0.00240 0.00266 0.02208 D35 0.00954 -0.00011 0.00027 -0.00469 -0.00442 0.00512 D36 -3.13635 0.00013 0.00114 -0.00081 0.00032 -3.13603 D37 3.12602 -0.00010 -0.00079 0.00042 -0.00037 3.12565 D38 -0.02626 0.00000 -0.00024 0.00149 0.00125 -0.02501 D39 0.00913 -0.00004 0.00029 -0.00232 -0.00203 0.00710 D40 3.14005 0.00006 0.00083 -0.00125 -0.00042 3.13963 Item Value Threshold Converged? Maximum Force 0.002363 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.033814 0.001800 NO RMS Displacement 0.007190 0.001200 NO Predicted change in Energy=-5.895059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428960 -1.033035 1.739123 2 6 0 -0.269655 0.296409 1.453180 3 6 0 0.736993 -1.610251 -0.290044 4 6 0 0.095197 -2.024484 0.849943 5 1 0 -1.049242 -1.361937 2.572566 6 1 0 -0.153188 -3.066903 1.016719 7 1 0 0.975099 -2.309484 -1.093968 8 1 0 -0.756536 1.064849 2.055868 9 16 0 -1.651309 0.206936 -0.539430 10 8 0 -1.829906 1.572105 -0.890903 11 8 0 -0.933484 -0.886801 -1.160807 12 6 0 1.374303 -0.270808 -0.357837 13 6 0 0.812517 0.756961 0.557840 14 6 0 2.400747 -0.043875 -1.190287 15 1 0 2.911304 0.905885 -1.263651 16 1 0 2.802396 -0.792896 -1.857673 17 6 0 1.258719 2.021670 0.606742 18 1 0 2.055728 2.399240 -0.016776 19 1 0 0.850917 2.770539 1.269954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369147 0.000000 3 C 2.410424 2.772638 0.000000 4 C 1.431207 2.425604 1.372247 0.000000 5 H 1.089749 2.147299 3.383317 2.171667 0.000000 6 H 2.175899 3.393513 2.149857 1.084503 2.475981 7 H 3.409855 3.850721 1.091749 2.152729 4.294098 8 H 2.146800 1.091231 3.858768 3.423986 2.498388 9 S 2.867660 2.426411 3.011370 3.155927 3.536716 10 O 3.958086 3.091360 4.132480 4.435315 4.605828 11 O 2.947121 2.945094 2.017945 2.528957 3.765265 12 C 2.868796 2.510800 1.484879 2.483994 3.956184 13 C 2.478060 1.478120 2.515612 2.887267 3.466265 14 C 4.191316 3.772897 2.456023 3.660726 5.272454 15 H 4.892181 4.227426 3.465037 4.580918 5.962005 16 H 4.841103 4.646055 2.718716 4.022054 5.897961 17 C 3.669029 2.455383 3.777205 4.217143 4.543120 18 H 4.586651 3.462668 4.229628 4.915711 5.521954 19 H 4.040468 2.722236 4.651655 4.872347 4.731253 6 7 8 9 10 6 H 0.000000 7 H 2.510322 0.000000 8 H 4.302933 4.930127 0.000000 9 S 3.922243 3.679389 2.876144 0.000000 10 O 5.288743 4.793331 3.176931 1.420957 0.000000 11 O 3.178573 2.381425 3.766596 1.448323 2.631091 12 C 3.469983 2.203963 3.485746 3.068476 3.734628 13 C 3.970528 3.486830 2.191075 2.752629 3.121813 14 C 4.531243 2.678570 4.662105 4.111652 4.538662 15 H 5.511284 3.757164 4.949498 4.672309 4.802277 16 H 4.708367 2.494453 5.606515 4.751097 5.290189 17 C 5.296710 4.661733 2.660211 3.615970 3.461886 18 H 5.985494 4.949766 3.739689 4.338374 4.067727 19 H 5.928582 5.604479 2.472032 4.013361 3.645869 11 12 13 14 15 11 O 0.000000 12 C 2.519939 0.000000 13 C 2.950291 1.486734 0.000000 14 C 3.439258 1.340917 2.493944 0.000000 15 H 4.243430 2.137166 2.782969 1.080784 0.000000 16 H 3.801479 2.135775 3.492331 1.080629 1.802937 17 C 4.048356 2.489826 1.342005 2.966483 2.733933 18 H 4.587184 2.776656 2.138419 2.732211 2.125281 19 H 4.740129 3.489044 2.136136 4.046688 3.760490 16 17 18 19 16 H 0.000000 17 C 4.046983 0.000000 18 H 3.759807 1.080073 0.000000 19 H 5.127220 1.080257 1.801417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102474 -1.322914 1.576335 2 6 0 -0.201026 0.041315 1.515251 3 6 0 1.054249 -1.335070 -0.538373 4 6 0 0.551751 -2.041294 0.525491 5 1 0 -0.613492 -1.892735 2.352040 6 1 0 0.505099 -3.124771 0.518648 7 1 0 1.378275 -1.837658 -1.451788 8 1 0 -0.791272 0.597049 2.245699 9 16 0 -1.633692 0.019261 -0.442924 10 8 0 -2.073662 1.365523 -0.557481 11 8 0 -0.758290 -0.805418 -1.249904 12 6 0 1.433444 0.092887 -0.389995 13 6 0 0.736872 0.835122 0.693634 14 6 0 2.362003 0.639726 -1.187995 15 1 0 2.687330 1.667322 -1.108607 16 1 0 2.862016 0.097353 -1.977664 17 6 0 0.947328 2.136004 0.947389 18 1 0 1.632754 2.751999 0.384096 19 1 0 0.441106 2.677755 1.733010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2921049 1.0781994 0.9229059 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 348.3860709726 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003320 0.000794 -0.003538 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.763885197125E-02 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0002 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 0.000364641 -0.000937828 -0.000471812 2 6 0.002906698 0.001095903 0.004340744 3 6 0.010067674 -0.003891559 0.003986075 4 6 -0.000703011 0.000650367 0.001036251 5 1 -0.000201741 0.000134962 0.000192409 6 1 0.000065895 -0.000405678 -0.000103059 7 1 -0.000083964 0.000184593 0.000145315 8 1 0.000363339 -0.000221878 0.000197046 9 16 -0.002788738 -0.000267521 -0.005232309 10 8 0.000030733 -0.000611033 0.000192383 11 8 -0.009567726 0.004520833 -0.004400710 12 6 -0.000170190 -0.000118255 -0.000249056 13 6 -0.000267293 0.000027373 0.000244442 14 6 -0.000052427 -0.000329201 0.000094052 15 1 0.000062065 0.000048131 -0.000004654 16 1 -0.000087504 0.000071981 0.000005614 17 6 0.000039371 0.000064241 0.000013606 18 1 0.000001841 0.000025158 0.000028763 19 1 0.000020340 -0.000040587 -0.000015099 ------------------------------------------------------------------- Cartesian Forces: Max 0.010067674 RMS 0.002413540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010786654 RMS 0.001320772 Search for a local minimum. Step number 10 out of a maximum of 99 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 4 6 5 7 8 9 10 DE= -5.13D-05 DEPred=-5.90D-05 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 1.0975D+00 1.3788D-01 Trust test= 8.70D-01 RLast= 4.60D-02 DXMaxT set to 6.53D-01 ITU= 1 1 1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00763 0.01007 0.01012 0.01297 0.01407 Eigenvalues --- 0.01525 0.01912 0.02078 0.02755 0.02934 Eigenvalues --- 0.02944 0.02957 0.02968 0.03017 0.04219 Eigenvalues --- 0.08174 0.11392 0.13482 0.15513 0.15793 Eigenvalues --- 0.15995 0.15999 0.16004 0.16016 0.17991 Eigenvalues --- 0.19546 0.21246 0.22905 0.24197 0.25025 Eigenvalues --- 0.25376 0.28925 0.30778 0.32014 0.32101 Eigenvalues --- 0.32945 0.33245 0.35625 0.35745 0.35882 Eigenvalues --- 0.35911 0.36003 0.36292 0.42144 0.47927 Eigenvalues --- 0.57734 0.58495 0.73540 0.855631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.17347683D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88619 0.11381 Iteration 1 RMS(Cart)= 0.00452217 RMS(Int)= 0.00002346 Iteration 2 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000720 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58731 0.00054 0.00002 0.00078 0.00080 2.58811 R2 2.70459 -0.00045 0.00055 -0.00225 -0.00170 2.70289 R3 2.05933 0.00022 0.00019 -0.00009 0.00010 2.05943 R4 2.06213 -0.00021 0.00022 -0.00144 -0.00123 2.06090 R5 4.58525 0.00590 0.00000 0.00000 0.00000 4.58525 R6 2.79324 -0.00016 -0.00016 -0.00007 -0.00023 2.79302 R7 2.59317 0.00072 -0.00021 0.00185 0.00164 2.59481 R8 2.06311 -0.00024 0.00010 -0.00117 -0.00107 2.06204 R9 3.81336 0.01079 0.00000 0.00000 0.00000 3.81336 R10 2.80602 -0.00031 -0.00072 0.00118 0.00046 2.80647 R11 2.04941 0.00036 0.00007 0.00061 0.00068 2.05009 R12 2.68522 -0.00064 0.00029 -0.00167 -0.00138 2.68384 R13 2.73693 -0.00088 -0.00080 -0.00093 -0.00173 2.73521 R14 2.80952 0.00025 0.00052 -0.00079 -0.00027 2.80925 R15 2.53397 -0.00015 0.00011 -0.00046 -0.00035 2.53361 R16 2.53602 0.00007 0.00003 0.00010 0.00013 2.53615 R17 2.04239 0.00007 0.00002 0.00012 0.00014 2.04253 R18 2.04209 -0.00009 -0.00001 -0.00014 -0.00015 2.04194 R19 2.04104 -0.00001 0.00001 -0.00006 -0.00005 2.04099 R20 2.04139 -0.00005 0.00003 -0.00021 -0.00018 2.04121 A1 2.09472 0.00008 -0.00008 0.00109 0.00102 2.09574 A2 2.11650 -0.00026 0.00046 -0.00298 -0.00252 2.11397 A3 2.06524 0.00019 -0.00032 0.00205 0.00172 2.06696 A4 2.11357 -0.00008 0.00023 -0.00295 -0.00276 2.11081 A5 2.11091 -0.00004 -0.00004 -0.00068 -0.00074 2.11017 A6 2.02839 0.00008 -0.00050 0.00039 -0.00015 2.02824 A7 2.11811 0.00006 0.00039 -0.00106 -0.00066 2.11746 A8 1.65041 -0.00026 -0.00031 -0.00073 -0.00104 1.64937 A9 2.10710 -0.00002 0.00033 -0.00082 -0.00049 2.10661 A10 1.66334 0.00016 -0.00101 0.00270 0.00168 1.66502 A11 2.03814 -0.00002 -0.00045 0.00177 0.00132 2.03945 A12 1.58300 -0.00003 0.00000 -0.00139 -0.00139 1.58161 A13 2.06951 -0.00005 -0.00003 0.00050 0.00047 2.06998 A14 2.07880 0.00024 -0.00036 0.00238 0.00202 2.08082 A15 2.12354 -0.00019 0.00052 -0.00317 -0.00265 2.12089 A16 2.32088 0.00015 -0.00024 0.00155 0.00131 2.32219 A17 2.08965 -0.00070 -0.00008 -0.00064 -0.00072 2.08894 A18 2.01893 0.00009 0.00001 0.00078 0.00079 2.01972 A19 2.10546 -0.00030 -0.00031 -0.00039 -0.00070 2.10475 A20 2.15869 0.00021 0.00030 -0.00047 -0.00017 2.15852 A21 2.02008 -0.00002 0.00003 0.00048 0.00051 2.02059 A22 2.11179 -0.00002 -0.00032 0.00068 0.00035 2.11214 A23 2.15111 0.00004 0.00029 -0.00118 -0.00089 2.15021 A24 2.15612 0.00004 0.00004 0.00004 0.00008 2.15620 A25 2.15389 -0.00003 -0.00006 0.00009 0.00003 2.15392 A26 1.97317 -0.00001 0.00002 -0.00012 -0.00011 1.97306 A27 2.15767 0.00005 0.00001 0.00028 0.00029 2.15796 A28 2.15335 -0.00004 -0.00006 0.00001 -0.00006 2.15330 A29 1.97214 -0.00002 0.00005 -0.00028 -0.00023 1.97191 D1 3.02013 0.00023 0.00138 0.01655 0.01792 3.03805 D2 -0.39340 0.00002 0.00001 0.00233 0.00234 -0.39107 D3 0.00504 0.00018 0.00084 0.01488 0.01571 0.02075 D4 2.87469 -0.00003 -0.00054 0.00066 0.00014 2.87482 D5 -0.01487 0.00001 0.00031 -0.00247 -0.00216 -0.01703 D6 -2.99800 0.00003 -0.00067 -0.00012 -0.00079 -2.99879 D7 3.00390 0.00002 0.00089 -0.00121 -0.00032 3.00358 D8 0.02077 0.00004 -0.00009 0.00114 0.00105 0.02182 D9 0.36372 0.00004 0.00009 0.00125 0.00134 0.36506 D10 -2.75647 0.00006 0.00026 0.00261 0.00287 -2.75360 D11 -3.03714 -0.00018 -0.00111 -0.01280 -0.01392 -3.05106 D12 0.12585 -0.00016 -0.00094 -0.01144 -0.01239 0.11346 D13 -2.92340 0.00006 0.00091 -0.00170 -0.00080 -2.92420 D14 0.05548 0.00008 0.00184 -0.00358 -0.00174 0.05373 D15 -1.19477 0.00011 -0.00042 0.00085 0.00043 -1.19434 D16 1.78411 0.00013 0.00051 -0.00102 -0.00052 1.78359 D17 0.43773 -0.00008 -0.00057 -0.00131 -0.00187 0.43586 D18 -2.86658 -0.00006 0.00036 -0.00318 -0.00282 -2.86940 D19 1.09084 -0.00007 -0.00059 0.00009 -0.00050 1.09034 D20 -3.06094 -0.00002 -0.00039 -0.00069 -0.00108 -3.06202 D21 -1.01932 -0.00003 -0.00091 0.00110 0.00020 -1.01913 D22 -0.43950 0.00013 0.00062 0.00486 0.00547 -0.43403 D23 2.68685 0.00009 0.00087 -0.00052 0.00034 2.68719 D24 2.91193 -0.00002 -0.00088 0.00556 0.00467 2.91661 D25 -0.24491 -0.00006 -0.00064 0.00018 -0.00046 -0.24536 D26 1.23124 -0.00019 0.00028 0.00312 0.00340 1.23464 D27 -1.92560 -0.00023 0.00053 -0.00226 -0.00173 -1.92733 D28 1.91964 0.00004 0.00215 0.00587 0.00803 1.92766 D29 0.04105 -0.00011 -0.00040 -0.00451 -0.00491 0.03614 D30 -3.12247 -0.00013 -0.00059 -0.00587 -0.00646 -3.12894 D31 -3.08477 -0.00006 -0.00065 0.00105 0.00040 -3.08437 D32 0.03489 -0.00008 -0.00084 -0.00032 -0.00115 0.03373 D33 -3.11996 0.00004 0.00024 0.00248 0.00271 -3.11725 D34 0.02208 0.00009 -0.00030 0.00517 0.00487 0.02695 D35 0.00512 -0.00001 0.00050 -0.00334 -0.00283 0.00229 D36 -3.13603 0.00004 -0.00004 -0.00064 -0.00068 -3.13670 D37 3.12565 -0.00002 0.00004 -0.00141 -0.00137 3.12428 D38 -0.02501 0.00000 -0.00014 -0.00049 -0.00064 -0.02565 D39 0.00710 0.00000 0.00023 0.00003 0.00026 0.00736 D40 3.13963 0.00002 0.00005 0.00095 0.00100 3.14063 Item Value Threshold Converged? Maximum Force 0.000900 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.016865 0.001800 NO RMS Displacement 0.004520 0.001200 NO Predicted change in Energy=-1.192012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431497 -1.031612 1.737105 2 6 0 -0.271531 0.298344 1.451889 3 6 0 0.737877 -1.610260 -0.290037 4 6 0 0.094462 -2.023169 0.850563 5 1 0 -1.053048 -1.358158 2.570599 6 1 0 -0.153059 -3.066377 1.016024 7 1 0 0.977798 -2.311077 -1.091270 8 1 0 -0.747712 1.064485 2.064792 9 16 0 -1.651030 0.203543 -0.541968 10 8 0 -1.838311 1.565893 -0.896895 11 8 0 -0.932950 -0.889414 -1.162288 12 6 0 1.372140 -0.269192 -0.359543 13 6 0 0.811527 0.757946 0.557329 14 6 0 2.399321 -0.042432 -1.190830 15 1 0 2.909803 0.907457 -1.264142 16 1 0 2.800658 -0.791035 -1.858742 17 6 0 1.261436 2.021321 0.608549 18 1 0 2.060082 2.397746 -0.013521 19 1 0 0.855672 2.770111 1.272945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369570 0.000000 3 C 2.410720 2.774163 0.000000 4 C 1.430305 2.425895 1.373115 0.000000 5 H 1.089803 2.146225 3.384406 2.171990 0.000000 6 H 2.176639 3.394903 2.149381 1.084863 2.478850 7 H 3.409229 3.851955 1.091183 2.152647 4.294377 8 H 2.144993 1.090583 3.860888 3.423042 2.493646 9 S 2.864793 2.426411 3.010021 3.153432 3.533350 10 O 3.957791 3.094877 4.134364 4.435153 4.603284 11 O 2.945871 2.946552 2.017945 2.528349 3.764119 12 C 2.868854 2.510983 1.485121 2.484603 3.956402 13 C 2.477801 1.478000 2.516317 2.887000 3.465226 14 C 4.191039 3.772736 2.455587 3.661008 5.272412 15 H 4.892010 4.227142 3.464829 4.581123 5.961748 16 H 4.840952 4.646005 2.717909 4.022683 5.898452 17 C 3.668795 2.455577 3.777558 4.216431 4.541735 18 H 4.586192 3.462850 4.229515 4.914752 5.520514 19 H 4.040463 2.722542 4.652358 4.871691 4.729664 6 7 8 9 10 6 H 0.000000 7 H 2.507987 0.000000 8 H 4.303203 4.932802 0.000000 9 S 3.919647 3.679101 2.890052 0.000000 10 O 5.287462 4.795742 3.195686 1.420226 0.000000 11 O 3.176861 2.382672 3.777047 1.447409 2.630331 12 C 3.470254 2.204591 3.485666 3.065340 3.736747 13 C 3.970677 3.487753 2.190351 2.753180 3.128767 14 C 4.530904 2.679065 4.661347 4.109363 4.542095 15 H 5.511047 3.757857 4.948119 4.670999 4.807598 16 H 4.708068 2.494465 5.606069 4.747695 5.291530 17 C 5.296367 4.662564 2.659484 3.620837 3.475947 18 H 5.984530 4.950343 3.739075 4.343516 4.082866 19 H 5.928587 5.605612 2.471239 4.020539 3.662771 11 12 13 14 15 11 O 0.000000 12 C 2.518435 0.000000 13 C 2.951962 1.486591 0.000000 14 C 3.438346 1.340730 2.493542 0.000000 15 H 4.243332 2.137103 2.782602 1.080859 0.000000 16 H 3.799283 2.135552 3.491903 1.080549 1.802869 17 C 4.052600 2.489157 1.342072 2.965066 2.732174 18 H 4.591658 2.775888 2.138622 2.730495 2.122979 19 H 4.745698 3.488425 2.136085 4.045173 3.758423 16 17 18 19 16 H 0.000000 17 C 4.045500 0.000000 18 H 3.757874 1.080047 0.000000 19 H 5.125640 1.080163 1.801181 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109509 -1.317582 1.578419 2 6 0 -0.197830 0.047718 1.516162 3 6 0 1.044790 -1.342592 -0.537837 4 6 0 0.538462 -2.042559 0.529461 5 1 0 -0.624058 -1.880403 2.356971 6 1 0 0.484928 -3.126082 0.523086 7 1 0 1.364788 -1.850623 -1.448982 8 1 0 -0.770575 0.606921 2.256856 9 16 0 -1.633189 0.028209 -0.440067 10 8 0 -2.072008 1.373669 -0.559308 11 8 0 -0.765870 -0.803423 -1.246998 12 6 0 1.431299 0.084144 -0.394243 13 6 0 0.744485 0.832535 0.691184 14 6 0 2.362302 0.622770 -1.194664 15 1 0 2.695139 1.648231 -1.117812 16 1 0 2.855752 0.075967 -1.985295 17 6 0 0.968997 2.131279 0.944196 18 1 0 1.659107 2.740364 0.379160 19 1 0 0.470993 2.678033 1.731473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2921338 1.0771220 0.9228881 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 348.3574545405 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001083 -0.001054 0.003196 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.763401134230E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0002 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 0.000264711 -0.000434021 -0.000141210 2 6 0.003766383 0.000419974 0.004753588 3 6 0.009428887 -0.003578569 0.004811771 4 6 -0.000402229 0.000317599 -0.000113546 5 1 -0.000158443 -0.000050904 0.000185874 6 1 0.000083825 -0.000214028 0.000058772 7 1 0.000007802 0.000114807 -0.000045530 8 1 -0.000295959 0.000143198 -0.000199865 9 16 -0.003249718 -0.000148850 -0.004800478 10 8 0.000039945 -0.000027071 0.000114675 11 8 -0.009141866 0.003930432 -0.004652827 12 6 -0.000014596 -0.000612657 0.000136296 13 6 -0.000328396 0.000193518 0.000078841 14 6 0.000026693 -0.000170679 -0.000241044 15 1 0.000055405 0.000032658 -0.000009880 16 1 -0.000027709 0.000023599 0.000003627 17 6 -0.000033579 0.000052983 0.000056762 18 1 -0.000008980 0.000014003 0.000001198 19 1 -0.000012176 -0.000005992 0.000002974 ------------------------------------------------------------------- Cartesian Forces: Max 0.009428887 RMS 0.002360561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010906851 RMS 0.001316786 Search for a local minimum. Step number 11 out of a maximum of 99 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 4 6 5 7 8 9 10 11 DE= -4.84D-06 DEPred=-1.19D-05 R= 4.06D-01 Trust test= 4.06D-01 RLast= 3.54D-02 DXMaxT set to 6.53D-01 ITU= 0 1 1 1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00763 0.00990 0.01137 0.01366 0.01515 Eigenvalues --- 0.01755 0.02000 0.02492 0.02717 0.02872 Eigenvalues --- 0.02945 0.02959 0.02965 0.03016 0.04277 Eigenvalues --- 0.08243 0.10312 0.12810 0.15480 0.15786 Eigenvalues --- 0.15995 0.15999 0.16006 0.16012 0.17986 Eigenvalues --- 0.19763 0.21271 0.22883 0.24175 0.24813 Eigenvalues --- 0.25729 0.29605 0.30662 0.31715 0.31970 Eigenvalues --- 0.32985 0.33549 0.35717 0.35787 0.35880 Eigenvalues --- 0.35912 0.35999 0.36413 0.43236 0.45351 Eigenvalues --- 0.57889 0.58664 0.74089 0.837131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-7.74724257D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62087 0.36230 0.01683 Iteration 1 RMS(Cart)= 0.00232198 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58811 0.00035 -0.00030 0.00102 0.00072 2.58884 R2 2.70289 -0.00020 0.00073 -0.00114 -0.00041 2.70247 R3 2.05943 0.00025 -0.00001 0.00048 0.00047 2.05990 R4 2.06090 0.00012 0.00050 -0.00045 0.00005 2.06095 R5 4.58525 0.00579 0.00000 0.00000 0.00000 4.58525 R6 2.79302 -0.00017 0.00006 -0.00046 -0.00040 2.79262 R7 2.59481 0.00000 -0.00065 0.00096 0.00031 2.59512 R8 2.06204 -0.00004 0.00042 -0.00068 -0.00026 2.06177 R9 3.81336 0.01091 0.00000 0.00000 0.00000 3.81336 R10 2.80647 -0.00050 -0.00028 -0.00087 -0.00115 2.80532 R11 2.05009 0.00020 -0.00025 0.00071 0.00047 2.05056 R12 2.68384 -0.00006 0.00057 -0.00084 -0.00028 2.68356 R13 2.73521 0.00003 0.00054 -0.00084 -0.00031 2.73490 R14 2.80925 0.00030 0.00018 0.00047 0.00065 2.80990 R15 2.53361 0.00018 0.00015 -0.00007 0.00008 2.53370 R16 2.53615 0.00004 -0.00004 0.00008 0.00004 2.53619 R17 2.04253 0.00006 -0.00005 0.00017 0.00012 2.04264 R18 2.04194 -0.00003 0.00006 -0.00015 -0.00009 2.04185 R19 2.04099 0.00000 0.00002 -0.00003 -0.00001 2.04099 R20 2.04121 0.00000 0.00007 -0.00009 -0.00002 2.04119 A1 2.09574 -0.00010 -0.00040 0.00008 -0.00032 2.09542 A2 2.11397 0.00002 0.00102 -0.00134 -0.00032 2.11366 A3 2.06696 0.00007 -0.00070 0.00111 0.00041 2.06737 A4 2.11081 0.00005 0.00108 -0.00011 0.00097 2.11178 A5 2.11017 0.00007 0.00027 0.00013 0.00040 2.11057 A6 2.02824 -0.00007 -0.00002 0.00077 0.00076 2.02900 A7 2.11746 -0.00001 0.00031 -0.00010 0.00021 2.11766 A8 1.64937 -0.00012 0.00035 -0.00024 0.00011 1.64948 A9 2.10661 0.00023 0.00024 0.00013 0.00037 2.10697 A10 1.66502 0.00020 -0.00079 0.00086 0.00007 1.66509 A11 2.03945 -0.00020 -0.00057 0.00005 -0.00052 2.03893 A12 1.58161 -0.00018 0.00053 -0.00099 -0.00046 1.58115 A13 2.06998 -0.00005 -0.00018 0.00026 0.00007 2.07006 A14 2.08082 0.00005 -0.00082 0.00147 0.00065 2.08147 A15 2.12089 0.00000 0.00108 -0.00142 -0.00034 2.12055 A16 2.32219 0.00018 -0.00053 0.00134 0.00081 2.32300 A17 2.08894 -0.00050 0.00026 0.00007 0.00033 2.08927 A18 2.01972 -0.00003 -0.00030 0.00029 0.00000 2.01972 A19 2.10475 -0.00025 0.00022 -0.00098 -0.00075 2.10400 A20 2.15852 0.00029 0.00011 0.00069 0.00080 2.15932 A21 2.02059 -0.00011 -0.00019 -0.00004 -0.00023 2.02036 A22 2.11214 -0.00009 -0.00018 -0.00005 -0.00023 2.11190 A23 2.15021 0.00020 0.00038 0.00008 0.00046 2.15068 A24 2.15620 0.00004 -0.00002 0.00022 0.00020 2.15640 A25 2.15392 -0.00002 -0.00002 -0.00011 -0.00013 2.15380 A26 1.97306 -0.00002 0.00004 -0.00012 -0.00007 1.97299 A27 2.15796 0.00003 -0.00011 0.00027 0.00016 2.15812 A28 2.15330 -0.00003 0.00001 -0.00014 -0.00013 2.15317 A29 1.97191 0.00000 0.00009 -0.00012 -0.00003 1.97188 D1 3.03805 -0.00024 -0.00659 -0.00289 -0.00947 3.02857 D2 -0.39107 -0.00005 -0.00089 0.00051 -0.00038 -0.39144 D3 0.02075 -0.00011 -0.00583 -0.00150 -0.00734 0.01341 D4 2.87482 0.00009 -0.00013 0.00189 0.00176 2.87658 D5 -0.01703 0.00011 0.00086 0.00114 0.00201 -0.01502 D6 -2.99879 0.00010 0.00020 -0.00088 -0.00068 -2.99947 D7 3.00358 -0.00002 0.00025 -0.00038 -0.00012 3.00346 D8 0.02182 -0.00003 -0.00041 -0.00240 -0.00281 0.01901 D9 0.36506 -0.00002 -0.00049 -0.00139 -0.00189 0.36317 D10 -2.75360 -0.00007 -0.00105 -0.00100 -0.00205 -2.75565 D11 -3.05106 0.00018 0.00511 0.00172 0.00683 -3.04423 D12 0.11346 0.00013 0.00456 0.00211 0.00667 0.12013 D13 -2.92420 0.00005 0.00044 -0.00144 -0.00101 -2.92521 D14 0.05373 0.00007 0.00093 0.00091 0.00184 0.05557 D15 -1.19434 0.00022 -0.00023 -0.00059 -0.00082 -1.19516 D16 1.78359 0.00023 0.00027 0.00176 0.00203 1.78562 D17 0.43586 -0.00004 0.00063 -0.00188 -0.00125 0.43460 D18 -2.86940 -0.00002 0.00112 0.00047 0.00160 -2.86780 D19 1.09034 0.00004 0.00010 -0.00133 -0.00123 1.08912 D20 -3.06202 0.00004 0.00035 -0.00134 -0.00099 -3.06300 D21 -1.01913 -0.00017 -0.00021 -0.00135 -0.00156 -1.02068 D22 -0.43403 -0.00003 -0.00198 0.00093 -0.00105 -0.43508 D23 2.68719 0.00010 0.00000 0.00162 0.00162 2.68881 D24 2.91661 -0.00014 -0.00190 0.00054 -0.00137 2.91524 D25 -0.24536 -0.00001 0.00008 0.00122 0.00130 -0.24406 D26 1.23464 -0.00026 -0.00125 0.00007 -0.00118 1.23346 D27 -1.92733 -0.00014 0.00073 0.00076 0.00149 -1.92584 D28 1.92766 -0.00017 -0.00272 0.00063 -0.00209 1.92557 D29 0.03614 0.00003 0.00180 0.00068 0.00249 0.03863 D30 -3.12894 0.00008 0.00236 0.00028 0.00264 -3.12629 D31 -3.08437 -0.00010 -0.00025 -0.00001 -0.00025 -3.08463 D32 0.03373 -0.00005 0.00031 -0.00041 -0.00010 0.03363 D33 -3.11725 -0.00005 -0.00099 -0.00018 -0.00117 -3.11842 D34 0.02695 -0.00005 -0.00189 0.00119 -0.00070 0.02625 D35 0.00229 0.00008 0.00115 0.00056 0.00171 0.00399 D36 -3.13670 0.00009 0.00025 0.00193 0.00218 -3.13452 D37 3.12428 0.00003 0.00053 -0.00034 0.00019 3.12447 D38 -0.02565 0.00002 0.00022 -0.00020 0.00002 -0.02562 D39 0.00736 -0.00002 -0.00006 0.00009 0.00003 0.00739 D40 3.14063 -0.00003 -0.00037 0.00023 -0.00014 3.14049 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.009546 0.001800 NO RMS Displacement 0.002322 0.001200 NO Predicted change in Energy=-5.136206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430547 -1.032519 1.737932 2 6 0 -0.270349 0.297833 1.452853 3 6 0 0.738410 -1.610113 -0.289755 4 6 0 0.094053 -2.023528 0.850327 5 1 0 -1.053042 -1.358890 2.571119 6 1 0 -0.152663 -3.067258 1.015322 7 1 0 0.978334 -2.310207 -1.091430 8 1 0 -0.752222 1.064479 2.060703 9 16 0 -1.649855 0.204860 -0.541085 10 8 0 -1.835304 1.568386 -0.891843 11 8 0 -0.931301 -0.887056 -1.162312 12 6 0 1.373249 -0.269951 -0.358475 13 6 0 0.811791 0.757821 0.557730 14 6 0 2.399729 -0.043968 -1.190909 15 1 0 2.910762 0.905618 -1.265214 16 1 0 2.799635 -0.792925 -1.859206 17 6 0 1.259949 2.021884 0.607822 18 1 0 2.057841 2.399101 -0.014731 19 1 0 0.853169 2.770554 1.271712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369953 0.000000 3 C 2.410725 2.773903 0.000000 4 C 1.430087 2.425808 1.373279 0.000000 5 H 1.090054 2.146592 3.384821 2.172256 0.000000 6 H 2.177050 3.395456 2.149537 1.085109 2.479860 7 H 3.409212 3.851552 1.091044 2.152802 4.294852 8 H 2.145939 1.090609 3.860062 3.423007 2.494741 9 S 2.865613 2.426411 3.010167 3.153246 3.533739 10 O 3.956484 3.092085 4.133929 4.433895 4.601411 11 O 2.946749 2.946168 2.017945 2.528564 3.765097 12 C 2.868818 2.510917 1.484512 2.484468 3.956665 13 C 2.478225 1.477789 2.516093 2.887328 3.465804 14 C 4.191158 3.773012 2.454561 3.660799 5.272902 15 H 4.892812 4.228091 3.464034 4.581404 5.962984 16 H 4.840546 4.645890 2.716546 4.021956 5.898408 17 C 3.669374 2.455248 3.777439 4.217047 4.542477 18 H 4.586929 3.462600 4.229696 4.915734 5.521477 19 H 4.040873 2.722031 4.652052 4.872068 4.730159 6 7 8 9 10 6 H 0.000000 7 H 2.508123 0.000000 8 H 4.303898 4.931457 0.000000 9 S 3.920554 3.679106 2.883399 0.000000 10 O 5.287509 4.795819 3.185046 1.420079 0.000000 11 O 3.178308 2.382664 3.772052 1.447247 2.630508 12 C 3.469964 2.203593 3.485793 3.065608 3.736145 13 C 3.971245 3.487156 2.190686 2.751883 3.124963 14 C 4.530170 2.676957 4.662234 4.108932 4.541435 15 H 5.510821 3.755796 4.950193 4.670616 4.806643 16 H 4.706545 2.491739 5.606364 4.746682 5.290959 17 C 5.297253 4.661949 2.660136 3.617807 3.469186 18 H 5.985684 4.949969 3.739665 4.340363 4.076272 19 H 5.929374 5.604840 2.471939 4.016734 3.654322 11 12 13 14 15 11 O 0.000000 12 C 2.517523 0.000000 13 C 2.950006 1.486937 0.000000 14 C 3.436187 1.340774 2.494423 0.000000 15 H 4.240957 2.137307 2.783998 1.080920 0.000000 16 H 3.796632 2.135479 3.492551 1.080501 1.802837 17 C 4.049307 2.489794 1.342092 2.966862 2.734867 18 H 4.588109 2.776808 2.138727 2.732923 2.126423 19 H 4.742037 3.488934 2.136019 4.046959 3.761338 16 17 18 19 16 H 0.000000 17 C 4.047222 0.000000 18 H 3.760502 1.080044 0.000000 19 H 5.127353 1.080151 1.801151 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106824 -1.319477 1.577949 2 6 0 -0.200659 0.045846 1.515844 3 6 0 1.051501 -1.338295 -0.536175 4 6 0 0.545001 -2.041116 0.529374 5 1 0 -0.621620 -1.884529 2.355071 6 1 0 0.496957 -3.125138 0.522210 7 1 0 1.375471 -1.844081 -1.447000 8 1 0 -0.783290 0.602774 2.250556 9 16 0 -1.632045 0.022239 -0.443248 10 8 0 -2.074547 1.366640 -0.559013 11 8 0 -0.759221 -0.804357 -1.249127 12 6 0 1.432386 0.089158 -0.390983 13 6 0 0.739084 0.835059 0.692504 14 6 0 2.362206 0.631138 -1.190588 15 1 0 2.691058 1.657964 -1.113949 16 1 0 2.858320 0.085987 -1.980629 17 6 0 0.955624 2.135244 0.945169 18 1 0 1.643444 2.748033 0.381354 19 1 0 0.452602 2.679559 1.730928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2922683 1.0778393 0.9232706 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 348.3903325263 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000238 0.000918 -0.001967 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762900002951E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0002 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 0.000058196 0.000046932 -0.000155168 2 6 0.003210226 0.000061469 0.004537268 3 6 0.009177698 -0.003914804 0.005013119 4 6 -0.000033323 0.000134395 -0.000107515 5 1 -0.000039446 -0.000020326 0.000097294 6 1 0.000027406 -0.000063590 0.000031421 7 1 -0.000026717 -0.000000983 -0.000085865 8 1 0.000010277 0.000062268 0.000061521 9 16 -0.003251433 -0.000227754 -0.004741400 10 8 -0.000024444 0.000098726 0.000034452 11 8 -0.009149117 0.003844624 -0.004733250 12 6 -0.000017376 -0.000092155 0.000077667 13 6 -0.000012226 0.000071804 0.000089468 14 6 0.000034009 0.000012541 -0.000156913 15 1 0.000032251 -0.000002604 0.000019423 16 1 0.000012264 0.000001588 0.000013145 17 6 0.000019138 -0.000011743 -0.000006243 18 1 -0.000013005 -0.000004221 -0.000001249 19 1 -0.000014379 0.000003833 0.000012825 ------------------------------------------------------------------- Cartesian Forces: Max 0.009177698 RMS 0.002331105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010903942 RMS 0.001317346 Search for a local minimum. Step number 12 out of a maximum of 99 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 4 6 5 7 8 9 10 11 12 DE= -5.01D-06 DEPred=-5.14D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.0975D+00 5.3964D-02 Trust test= 9.76D-01 RLast= 1.80D-02 DXMaxT set to 6.53D-01 ITU= 1 0 1 1 1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00766 0.01013 0.01152 0.01362 0.01516 Eigenvalues --- 0.01794 0.02054 0.02661 0.02777 0.02906 Eigenvalues --- 0.02929 0.02948 0.02964 0.03122 0.04210 Eigenvalues --- 0.08122 0.10808 0.12721 0.15477 0.15768 Eigenvalues --- 0.15971 0.15998 0.16002 0.16008 0.17545 Eigenvalues --- 0.19703 0.20933 0.22762 0.23840 0.24667 Eigenvalues --- 0.25695 0.29606 0.30794 0.32053 0.32558 Eigenvalues --- 0.32988 0.33452 0.35119 0.35733 0.35868 Eigenvalues --- 0.35884 0.35923 0.36014 0.42956 0.45568 Eigenvalues --- 0.57818 0.58849 0.74056 0.849431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.21064404D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90555 0.03891 0.03069 0.02485 Iteration 1 RMS(Cart)= 0.00069187 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58884 -0.00007 -0.00011 0.00009 -0.00002 2.58882 R2 2.70247 -0.00010 0.00025 -0.00044 -0.00018 2.70229 R3 2.05990 0.00010 -0.00001 0.00037 0.00036 2.06026 R4 2.06095 0.00007 0.00011 0.00014 0.00025 2.06120 R5 4.58525 0.00590 0.00000 0.00000 0.00000 4.58525 R6 2.79262 -0.00005 0.00001 0.00001 0.00002 2.79264 R7 2.59512 -0.00015 -0.00017 -0.00001 -0.00018 2.59494 R8 2.06177 0.00006 0.00011 0.00007 0.00018 2.06195 R9 3.81336 0.01090 0.00000 0.00000 0.00000 3.81336 R10 2.80532 -0.00004 -0.00007 0.00010 0.00003 2.80535 R11 2.05056 0.00006 -0.00007 0.00033 0.00026 2.05082 R12 2.68356 0.00009 0.00017 -0.00008 0.00009 2.68365 R13 2.73490 0.00009 -0.00005 0.00037 0.00032 2.73522 R14 2.80990 0.00001 0.00007 0.00009 0.00016 2.81006 R15 2.53370 0.00014 0.00003 0.00019 0.00022 2.53392 R16 2.53619 -0.00001 0.00000 -0.00001 -0.00001 2.53617 R17 2.04264 0.00001 -0.00001 0.00006 0.00005 2.04269 R18 2.04185 0.00000 0.00001 -0.00006 -0.00004 2.04181 R19 2.04099 -0.00001 0.00001 -0.00003 -0.00003 2.04096 R20 2.04119 0.00002 0.00002 0.00002 0.00004 2.04123 A1 2.09542 0.00000 -0.00004 -0.00004 -0.00008 2.09534 A2 2.11366 -0.00001 0.00027 -0.00027 0.00000 2.11366 A3 2.06737 0.00001 -0.00020 0.00038 0.00018 2.06754 A4 2.11178 -0.00002 0.00011 -0.00023 -0.00012 2.11166 A5 2.11057 0.00006 0.00000 0.00009 0.00009 2.11066 A6 2.02900 -0.00005 -0.00017 -0.00018 -0.00035 2.02865 A7 2.11766 -0.00002 0.00010 0.00006 0.00017 2.11783 A8 1.64948 -0.00020 -0.00002 -0.00045 -0.00047 1.64901 A9 2.10697 0.00012 0.00007 0.00024 0.00031 2.10728 A10 1.66509 0.00018 -0.00032 -0.00044 -0.00076 1.66433 A11 2.03893 -0.00008 -0.00012 -0.00018 -0.00030 2.03863 A12 1.58115 -0.00005 0.00012 0.00032 0.00045 1.58160 A13 2.07006 -0.00006 -0.00004 -0.00014 -0.00018 2.06988 A14 2.08147 0.00002 -0.00025 0.00047 0.00021 2.08169 A15 2.12055 0.00004 0.00029 -0.00013 0.00016 2.12071 A16 2.32300 0.00015 -0.00020 0.00089 0.00069 2.32369 A17 2.08927 -0.00052 -0.00001 0.00048 0.00047 2.08973 A18 2.01972 -0.00006 -0.00004 -0.00010 -0.00014 2.01957 A19 2.10400 -0.00001 0.00004 -0.00015 -0.00010 2.10390 A20 2.15932 0.00007 0.00000 0.00026 0.00026 2.15958 A21 2.02036 -0.00006 0.00000 -0.00025 -0.00025 2.02011 A22 2.11190 0.00002 -0.00007 0.00013 0.00006 2.11196 A23 2.15068 0.00005 0.00007 0.00014 0.00021 2.15088 A24 2.15640 0.00001 -0.00001 0.00009 0.00008 2.15647 A25 2.15380 0.00000 0.00000 -0.00002 -0.00003 2.15377 A26 1.97299 -0.00001 0.00002 -0.00007 -0.00005 1.97294 A27 2.15812 0.00000 -0.00003 0.00007 0.00004 2.15815 A28 2.15317 -0.00001 0.00000 -0.00010 -0.00010 2.15307 A29 1.97188 0.00001 0.00003 0.00003 0.00006 1.97193 D1 3.02857 0.00001 0.00020 0.00076 0.00096 3.02954 D2 -0.39144 -0.00006 -0.00009 -0.00064 -0.00073 -0.39218 D3 0.01341 0.00003 0.00000 0.00000 0.00000 0.01342 D4 2.87658 -0.00004 -0.00029 -0.00141 -0.00170 2.87489 D5 -0.01502 0.00002 0.00000 0.00000 0.00000 -0.01502 D6 -2.99947 0.00006 -0.00004 -0.00138 -0.00142 -3.00090 D7 3.00346 0.00000 0.00022 0.00070 0.00092 3.00438 D8 0.01901 0.00004 0.00019 -0.00069 -0.00050 0.01851 D9 0.36317 0.00006 0.00012 0.00111 0.00123 0.36440 D10 -2.75565 0.00002 0.00009 0.00057 0.00066 -2.75499 D11 -3.04423 0.00001 -0.00011 -0.00024 -0.00036 -3.04459 D12 0.12013 -0.00004 -0.00015 -0.00078 -0.00093 0.11920 D13 -2.92521 0.00010 0.00034 0.00076 0.00110 -2.92411 D14 0.05557 0.00006 0.00032 0.00223 0.00256 0.05813 D15 -1.19516 0.00018 -0.00004 -0.00003 -0.00007 -1.19523 D16 1.78562 0.00014 -0.00005 0.00144 0.00139 1.78701 D17 0.43460 0.00001 0.00010 0.00011 0.00021 0.43481 D18 -2.86780 -0.00003 0.00008 0.00158 0.00166 -2.86614 D19 1.08912 0.00003 0.00001 0.00132 0.00134 1.09046 D20 -3.06300 0.00000 0.00007 0.00125 0.00132 -3.06169 D21 -1.02068 -0.00008 -0.00006 0.00108 0.00101 -1.01967 D22 -0.43508 0.00001 -0.00007 0.00042 0.00035 -0.43473 D23 2.68881 0.00006 0.00002 0.00084 0.00085 2.68966 D24 2.91524 -0.00008 -0.00032 -0.00023 -0.00056 2.91468 D25 -0.24406 -0.00004 -0.00024 0.00018 -0.00005 -0.24411 D26 1.23346 -0.00025 -0.00002 0.00011 0.00009 1.23355 D27 -1.92584 -0.00020 0.00007 0.00052 0.00060 -1.92524 D28 1.92557 -0.00004 0.00022 -0.00314 -0.00291 1.92266 D29 0.03863 -0.00006 -0.00005 -0.00099 -0.00104 0.03759 D30 -3.12629 -0.00001 -0.00002 -0.00044 -0.00046 -3.12675 D31 -3.08463 -0.00011 -0.00014 -0.00142 -0.00156 -3.08619 D32 0.03363 -0.00006 -0.00011 -0.00087 -0.00098 0.03265 D33 -3.11842 0.00001 0.00001 0.00067 0.00068 -3.11774 D34 0.02625 -0.00004 -0.00027 -0.00024 -0.00051 0.02574 D35 0.00399 0.00005 0.00011 0.00112 0.00123 0.00522 D36 -3.13452 0.00001 -0.00018 0.00021 0.00003 -3.13449 D37 3.12447 0.00003 0.00007 0.00050 0.00056 3.12503 D38 -0.02562 0.00002 0.00000 0.00021 0.00022 -0.02540 D39 0.00739 -0.00002 0.00003 -0.00008 -0.00004 0.00734 D40 3.14049 -0.00003 -0.00003 -0.00036 -0.00039 3.14009 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002447 0.001800 NO RMS Displacement 0.000692 0.001200 YES Predicted change in Energy=-5.795239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431002 -1.032467 1.737578 2 6 0 -0.270921 0.297813 1.452142 3 6 0 0.738541 -1.610040 -0.289430 4 6 0 0.094014 -2.023517 0.850421 5 1 0 -1.053088 -1.358708 2.571369 6 1 0 -0.151368 -3.067577 1.016211 7 1 0 0.978088 -2.309861 -1.091583 8 1 0 -0.752478 1.064600 2.060304 9 16 0 -1.650330 0.204864 -0.541864 10 8 0 -1.834226 1.568778 -0.892122 11 8 0 -0.931650 -0.887906 -1.161833 12 6 0 1.373386 -0.269877 -0.358410 13 6 0 0.811953 0.757903 0.557939 14 6 0 2.399407 -0.043939 -1.191611 15 1 0 2.910948 0.905408 -1.265840 16 1 0 2.799040 -0.793040 -1.859875 17 6 0 1.260156 2.021924 0.608514 18 1 0 2.058204 2.399319 -0.013704 19 1 0 0.852964 2.770444 1.272351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369943 0.000000 3 C 2.410432 2.773444 0.000000 4 C 1.429989 2.425659 1.373185 0.000000 5 H 1.090243 2.146745 3.384859 2.172436 0.000000 6 H 2.177208 3.395611 2.149663 1.085246 2.480291 7 H 3.409021 3.851043 1.091139 2.152895 4.295065 8 H 2.145970 1.090743 3.859804 3.422986 2.494789 9 S 2.865939 2.426411 3.010699 3.153867 3.534639 10 O 3.956113 3.091091 4.133673 4.433863 4.601751 11 O 2.945867 2.945396 2.017945 2.527996 3.764730 12 C 2.868889 2.510800 1.484528 2.484616 3.956884 13 C 2.478288 1.477802 2.516064 2.887435 3.465879 14 C 4.191486 3.773179 2.454604 3.661074 5.273363 15 H 4.893313 4.228580 3.464131 4.581733 5.963553 16 H 4.840678 4.645867 2.716513 4.022057 5.898710 17 C 3.669347 2.455293 3.777505 4.217108 4.542309 18 H 4.586970 3.462638 4.229952 4.915916 5.521368 19 H 4.040686 2.722012 4.651978 4.871971 4.729733 6 7 8 9 10 6 H 0.000000 7 H 2.508506 0.000000 8 H 4.304224 4.931150 0.000000 9 S 3.922162 3.678942 2.883845 0.000000 10 O 5.288622 4.795074 3.184524 1.420126 0.000000 11 O 3.178629 2.382014 3.771810 1.447415 2.631099 12 C 3.470098 2.203483 3.485728 3.066250 3.735542 13 C 3.971436 3.487077 2.190573 2.752863 3.124493 14 C 4.530267 2.676669 4.662423 4.109069 4.540286 15 H 5.510912 3.755565 4.950683 4.671206 4.805872 16 H 4.706410 2.491362 5.606417 4.746563 5.289790 17 C 5.297324 4.662002 2.659861 3.618840 3.468782 18 H 5.985807 4.950238 3.739374 4.341407 4.075835 19 H 5.929316 5.604761 2.471481 4.017469 3.653756 11 12 13 14 15 11 O 0.000000 12 C 2.518062 0.000000 13 C 2.950670 1.487022 0.000000 14 C 3.436438 1.340892 2.494772 0.000000 15 H 4.241739 2.137480 2.784548 1.080946 0.000000 16 H 3.796618 2.135553 3.492816 1.080479 1.802811 17 C 4.050340 2.490003 1.342085 2.967513 2.735859 18 H 4.589475 2.777122 2.138729 2.733751 2.127625 19 H 4.742745 3.489094 2.135975 4.047635 3.762456 16 17 18 19 16 H 0.000000 17 C 4.047855 0.000000 18 H 3.761428 1.080029 0.000000 19 H 5.128009 1.080170 1.801187 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107352 -1.319166 1.577981 2 6 0 -0.200864 0.046145 1.515321 3 6 0 1.051147 -1.338680 -0.535708 4 6 0 0.544459 -2.041221 0.529817 5 1 0 -0.621774 -1.883820 2.355905 6 1 0 0.497460 -3.125430 0.523540 7 1 0 1.374325 -1.844445 -1.446938 8 1 0 -0.782862 0.603526 2.250388 9 16 0 -1.632562 0.022760 -0.443547 10 8 0 -2.073159 1.367872 -0.558900 11 8 0 -0.759839 -0.805259 -1.248375 12 6 0 1.432530 0.088712 -0.391071 13 6 0 0.739722 0.835003 0.692581 14 6 0 2.361892 0.630252 -1.191704 15 1 0 2.691646 1.656830 -1.115263 16 1 0 2.857425 0.084618 -1.981745 17 6 0 0.956819 2.135045 0.945468 18 1 0 1.644869 2.747664 0.381777 19 1 0 0.453756 2.679438 1.731173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2920492 1.0778347 0.9231956 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 348.3839958577 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 -0.000054 0.000196 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762845940494E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0002 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 0.000036731 0.000012354 -0.000022696 2 6 0.003232749 0.000183017 0.004646646 3 6 0.009170987 -0.003888537 0.004780127 4 6 -0.000000334 0.000010649 0.000033199 5 1 -0.000021184 0.000005722 -0.000006216 6 1 -0.000008292 0.000014223 -0.000012345 7 1 -0.000002796 -0.000010453 -0.000026652 8 1 -0.000004989 0.000017657 0.000006809 9 16 -0.003132363 -0.000308095 -0.004697894 10 8 -0.000012985 0.000026234 0.000007925 11 8 -0.009201644 0.003995635 -0.004718477 12 6 0.000021054 -0.000015074 0.000004195 13 6 -0.000041612 0.000001792 -0.000019942 14 6 -0.000025334 -0.000002625 0.000023233 15 1 -0.000010893 -0.000005940 0.000006987 16 1 -0.000002600 0.000000463 -0.000004268 17 6 0.000007901 -0.000027083 -0.000019236 18 1 -0.000001533 -0.000010316 0.000009093 19 1 -0.000002862 0.000000376 0.000009513 ------------------------------------------------------------------- Cartesian Forces: Max 0.009201644 RMS 0.002328470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010866648 RMS 0.001310831 Search for a local minimum. Step number 13 out of a maximum of 99 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 4 6 5 7 8 9 10 11 12 13 DE= -5.41D-07 DEPred=-5.80D-07 R= 9.33D-01 Trust test= 9.33D-01 RLast= 6.92D-03 DXMaxT set to 6.53D-01 ITU= 0 1 0 1 1 1 0 -1 0 1 0 1 0 Eigenvalues --- 0.00723 0.01008 0.01152 0.01407 0.01643 Eigenvalues --- 0.01789 0.02074 0.02649 0.02787 0.02900 Eigenvalues --- 0.02932 0.02950 0.02976 0.03273 0.04221 Eigenvalues --- 0.07947 0.10692 0.12711 0.15322 0.15701 Eigenvalues --- 0.15970 0.15999 0.16011 0.16052 0.16926 Eigenvalues --- 0.19630 0.20348 0.22422 0.24057 0.24651 Eigenvalues --- 0.26003 0.29700 0.31193 0.31995 0.32839 Eigenvalues --- 0.32987 0.34025 0.35547 0.35801 0.35872 Eigenvalues --- 0.35902 0.36003 0.36493 0.43066 0.45622 Eigenvalues --- 0.58132 0.60006 0.73439 0.848061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.89084269D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93393 0.09428 -0.01369 -0.02225 0.00772 Iteration 1 RMS(Cart)= 0.00037134 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58882 -0.00003 0.00003 -0.00011 -0.00008 2.58874 R2 2.70229 -0.00004 0.00001 -0.00005 -0.00003 2.70225 R3 2.06026 0.00001 0.00000 0.00007 0.00007 2.06034 R4 2.06120 0.00002 -0.00002 0.00009 0.00008 2.06128 R5 4.58525 0.00585 0.00000 0.00000 0.00000 4.58525 R6 2.79264 -0.00005 -0.00003 -0.00005 -0.00008 2.79256 R7 2.59494 -0.00003 0.00003 -0.00001 0.00002 2.59497 R8 2.06195 0.00003 -0.00003 0.00012 0.00009 2.06204 R9 3.81336 0.01087 0.00000 0.00000 0.00000 3.81336 R10 2.80535 -0.00007 -0.00008 -0.00005 -0.00013 2.80522 R11 2.05082 -0.00001 0.00001 0.00000 0.00001 2.05083 R12 2.68365 0.00002 -0.00001 0.00003 0.00002 2.68367 R13 2.73522 -0.00008 -0.00011 -0.00018 -0.00029 2.73493 R14 2.81006 -0.00006 0.00004 -0.00007 -0.00004 2.81003 R15 2.53392 -0.00005 -0.00001 -0.00002 -0.00003 2.53389 R16 2.53617 -0.00003 0.00001 -0.00005 -0.00005 2.53613 R17 2.04269 -0.00001 0.00000 -0.00002 -0.00002 2.04267 R18 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R19 2.04096 -0.00001 0.00000 -0.00003 -0.00003 2.04093 R20 2.04123 0.00001 0.00000 0.00003 0.00002 2.04125 A1 2.09534 -0.00001 0.00001 0.00002 0.00003 2.09537 A2 2.11366 -0.00001 -0.00001 -0.00008 -0.00010 2.11356 A3 2.06754 0.00001 0.00000 0.00003 0.00003 2.06758 A4 2.11166 -0.00001 0.00001 0.00005 0.00006 2.11173 A5 2.11066 0.00002 -0.00001 0.00002 0.00002 2.11068 A6 2.02865 -0.00001 0.00001 -0.00003 -0.00002 2.02863 A7 2.11783 -0.00001 0.00001 0.00007 0.00008 2.11791 A8 1.64901 -0.00016 0.00000 -0.00024 -0.00024 1.64877 A9 2.10728 0.00006 0.00001 0.00002 0.00002 2.10731 A10 1.66433 0.00019 0.00001 -0.00024 -0.00023 1.66410 A11 2.03863 -0.00003 -0.00001 -0.00002 -0.00003 2.03860 A12 1.58160 -0.00010 -0.00006 0.00018 0.00012 1.58172 A13 2.06988 -0.00005 0.00002 -0.00003 -0.00001 2.06987 A14 2.08169 0.00001 0.00001 0.00000 0.00001 2.08170 A15 2.12071 0.00003 -0.00002 -0.00004 -0.00006 2.12065 A16 2.32369 0.00005 -0.00002 0.00034 0.00032 2.32401 A17 2.08973 -0.00058 -0.00004 0.00000 -0.00004 2.08970 A18 2.01957 -0.00003 0.00002 -0.00001 0.00001 2.01959 A19 2.10390 0.00002 -0.00005 0.00004 -0.00001 2.10389 A20 2.15958 0.00001 0.00002 -0.00003 0.00000 2.15957 A21 2.02011 0.00000 0.00002 0.00002 0.00004 2.02015 A22 2.11196 0.00002 -0.00003 0.00005 0.00003 2.11199 A23 2.15088 -0.00001 0.00001 -0.00008 -0.00007 2.15081 A24 2.15647 -0.00001 0.00000 -0.00007 -0.00006 2.15641 A25 2.15377 0.00001 -0.00001 0.00004 0.00004 2.15381 A26 1.97294 0.00001 0.00000 0.00002 0.00002 1.97297 A27 2.15815 0.00000 0.00001 -0.00002 -0.00001 2.15814 A28 2.15307 0.00000 0.00000 -0.00003 -0.00003 2.15304 A29 1.97193 0.00001 0.00000 0.00005 0.00005 1.97198 D1 3.02954 -0.00001 0.00002 0.00002 0.00004 3.02958 D2 -0.39218 -0.00003 0.00007 0.00022 0.00029 -0.39189 D3 0.01342 0.00003 0.00008 0.00030 0.00038 0.01380 D4 2.87489 0.00001 0.00013 0.00050 0.00063 2.87552 D5 -0.01502 0.00002 0.00005 -0.00027 -0.00022 -0.01524 D6 -3.00090 0.00008 0.00002 0.00019 0.00021 -3.00069 D7 3.00438 -0.00002 -0.00001 -0.00055 -0.00056 3.00382 D8 0.01851 0.00004 -0.00004 -0.00010 -0.00013 0.01838 D9 0.36440 0.00004 -0.00011 0.00003 -0.00008 0.36433 D10 -2.75499 0.00001 -0.00004 0.00039 0.00035 -2.75464 D11 -3.04459 0.00003 -0.00006 0.00023 0.00017 -3.04442 D12 0.11920 0.00000 0.00001 0.00059 0.00060 0.11980 D13 -2.92411 0.00008 -0.00005 0.00043 0.00038 -2.92373 D14 0.05813 0.00002 -0.00002 -0.00003 -0.00005 0.05808 D15 -1.19523 0.00020 -0.00004 0.00001 -0.00003 -1.19526 D16 1.78701 0.00014 -0.00001 -0.00046 -0.00047 1.78654 D17 0.43481 -0.00001 -0.00011 0.00008 -0.00003 0.43478 D18 -2.86614 -0.00007 -0.00008 -0.00038 -0.00047 -2.86660 D19 1.09046 0.00001 -0.00017 0.00068 0.00051 1.09096 D20 -3.06169 0.00000 -0.00016 0.00067 0.00051 -3.06117 D21 -1.01967 -0.00004 -0.00017 0.00066 0.00049 -1.01918 D22 -0.43473 0.00001 0.00007 0.00016 0.00023 -0.43450 D23 2.68966 0.00005 0.00005 0.00036 0.00041 2.69007 D24 2.91468 -0.00007 0.00001 -0.00019 -0.00018 2.91450 D25 -0.24411 -0.00003 -0.00001 0.00002 0.00001 -0.24411 D26 1.23355 -0.00023 0.00003 -0.00001 0.00002 1.23357 D27 -1.92524 -0.00019 0.00001 0.00019 0.00021 -1.92504 D28 1.92266 0.00000 0.00040 -0.00083 -0.00043 1.92223 D29 0.03759 -0.00004 0.00004 -0.00020 -0.00016 0.03742 D30 -3.12675 -0.00001 -0.00003 -0.00057 -0.00060 -3.12735 D31 -3.08619 -0.00008 0.00006 -0.00041 -0.00036 -3.08655 D32 0.03265 -0.00005 -0.00001 -0.00078 -0.00079 0.03187 D33 -3.11774 -0.00002 -0.00002 0.00007 0.00004 -3.11769 D34 0.02574 -0.00002 0.00006 -0.00007 -0.00001 0.02573 D35 0.00522 0.00002 -0.00004 0.00029 0.00025 0.00547 D36 -3.13449 0.00003 0.00005 0.00015 0.00020 -3.13429 D37 3.12503 0.00001 -0.00005 -0.00036 -0.00040 3.12463 D38 -0.02540 0.00002 -0.00003 -0.00009 -0.00012 -0.02552 D39 0.00734 -0.00002 0.00002 0.00003 0.00005 0.00740 D40 3.14009 -0.00001 0.00004 0.00030 0.00034 3.14043 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-7.901776D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3699 -DE/DX = 0.0 ! ! R2 R(1,4) 1.43 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,9) 2.4264 -DE/DX = 0.0058 ! ! R6 R(2,13) 1.4778 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3732 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(3,11) 2.0179 -DE/DX = 0.0109 ! ! R10 R(3,12) 1.4845 -DE/DX = -0.0001 ! ! R11 R(4,6) 1.0852 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4201 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4474 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.487 -DE/DX = -0.0001 ! ! R15 R(12,14) 1.3409 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3421 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0809 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0805 -DE/DX = 0.0 ! ! R19 R(17,18) 1.08 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.0541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.104 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.4615 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.9894 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.9319 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.2329 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.3428 -DE/DX = 0.0 ! ! A8 A(4,3,11) 94.4813 -DE/DX = -0.0002 ! ! A9 A(4,3,12) 120.7383 -DE/DX = 0.0001 ! ! A10 A(7,3,11) 95.3592 -DE/DX = 0.0002 ! ! A11 A(7,3,12) 116.8049 -DE/DX = 0.0 ! ! A12 A(11,3,12) 90.6189 -DE/DX = -0.0001 ! ! A13 A(1,4,3) 118.5953 -DE/DX = 0.0 ! ! A14 A(1,4,6) 119.2718 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.508 -DE/DX = 0.0 ! ! A16 A(10,9,11) 133.1374 -DE/DX = 0.0 ! ! A17 A(3,11,9) 119.7329 -DE/DX = -0.0006 ! ! A18 A(3,12,13) 115.7129 -DE/DX = 0.0 ! ! A19 A(3,12,14) 120.5445 -DE/DX = 0.0 ! ! A20 A(13,12,14) 123.7347 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.7438 -DE/DX = 0.0 ! ! A22 A(2,13,17) 121.0065 -DE/DX = 0.0 ! ! A23 A(12,13,17) 123.2366 -DE/DX = 0.0 ! ! A24 A(12,14,15) 123.5568 -DE/DX = 0.0 ! ! A25 A(12,14,16) 123.4019 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.0412 -DE/DX = 0.0 ! ! A27 A(13,17,18) 123.6531 -DE/DX = 0.0 ! ! A28 A(13,17,19) 123.3618 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.9834 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 173.5797 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -22.4702 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 0.7687 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 164.7189 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.8607 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -171.9387 -DE/DX = 0.0001 ! ! D7 D(5,1,4,3) 172.1385 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 1.0604 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 20.8787 -DE/DX = 0.0 ! ! D10 D(1,2,13,17) -157.8494 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) -174.4421 -DE/DX = 0.0 ! ! D12 D(8,2,13,17) 6.8297 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -167.5391 -DE/DX = 0.0001 ! ! D14 D(7,3,4,6) 3.3306 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -68.4817 -DE/DX = 0.0002 ! ! D16 D(11,3,4,6) 102.388 -DE/DX = 0.0001 ! ! D17 D(12,3,4,1) 24.9128 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -164.2175 -DE/DX = -0.0001 ! ! D19 D(4,3,11,9) 62.4785 -DE/DX = 0.0 ! ! D20 D(7,3,11,9) -175.4217 -DE/DX = 0.0 ! ! D21 D(12,3,11,9) -58.4228 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) -24.9082 -DE/DX = 0.0 ! ! D23 D(4,3,12,14) 154.1061 -DE/DX = 0.0001 ! ! D24 D(7,3,12,13) 166.9989 -DE/DX = -0.0001 ! ! D25 D(7,3,12,14) -13.9867 -DE/DX = 0.0 ! ! D26 D(11,3,12,13) 70.6774 -DE/DX = -0.0002 ! ! D27 D(11,3,12,14) -110.3082 -DE/DX = -0.0002 ! ! D28 D(10,9,11,3) 110.1602 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) 2.1536 -DE/DX = 0.0 ! ! D30 D(3,12,13,17) -179.1497 -DE/DX = 0.0 ! ! D31 D(14,12,13,2) -176.8257 -DE/DX = -0.0001 ! ! D32 D(14,12,13,17) 1.871 -DE/DX = -0.0001 ! ! D33 D(3,12,14,15) -178.6331 -DE/DX = 0.0 ! ! D34 D(3,12,14,16) 1.4748 -DE/DX = 0.0 ! ! D35 D(13,12,14,15) 0.299 -DE/DX = 0.0 ! ! D36 D(13,12,14,16) -179.593 -DE/DX = 0.0 ! ! D37 D(2,13,17,18) 179.0511 -DE/DX = 0.0 ! ! D38 D(2,13,17,19) -1.4556 -DE/DX = 0.0 ! ! D39 D(12,13,17,18) 0.4208 -DE/DX = 0.0 ! ! D40 D(12,13,17,19) 179.9142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431002 -1.032467 1.737578 2 6 0 -0.270921 0.297813 1.452142 3 6 0 0.738541 -1.610040 -0.289430 4 6 0 0.094014 -2.023517 0.850421 5 1 0 -1.053088 -1.358708 2.571369 6 1 0 -0.151368 -3.067577 1.016211 7 1 0 0.978088 -2.309861 -1.091583 8 1 0 -0.752478 1.064600 2.060304 9 16 0 -1.650330 0.204864 -0.541864 10 8 0 -1.834226 1.568778 -0.892122 11 8 0 -0.931650 -0.887906 -1.161833 12 6 0 1.373386 -0.269877 -0.358410 13 6 0 0.811953 0.757903 0.557939 14 6 0 2.399407 -0.043939 -1.191611 15 1 0 2.910948 0.905408 -1.265840 16 1 0 2.799040 -0.793040 -1.859875 17 6 0 1.260156 2.021924 0.608514 18 1 0 2.058204 2.399319 -0.013704 19 1 0 0.852964 2.770444 1.272351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369943 0.000000 3 C 2.410432 2.773444 0.000000 4 C 1.429989 2.425659 1.373185 0.000000 5 H 1.090243 2.146745 3.384859 2.172436 0.000000 6 H 2.177208 3.395611 2.149663 1.085246 2.480291 7 H 3.409021 3.851043 1.091139 2.152895 4.295065 8 H 2.145970 1.090743 3.859804 3.422986 2.494789 9 S 2.865939 2.426411 3.010699 3.153867 3.534639 10 O 3.956113 3.091091 4.133673 4.433863 4.601751 11 O 2.945867 2.945396 2.017945 2.527996 3.764730 12 C 2.868889 2.510800 1.484528 2.484616 3.956884 13 C 2.478288 1.477802 2.516064 2.887435 3.465879 14 C 4.191486 3.773179 2.454604 3.661074 5.273363 15 H 4.893313 4.228580 3.464131 4.581733 5.963553 16 H 4.840678 4.645867 2.716513 4.022057 5.898710 17 C 3.669347 2.455293 3.777505 4.217108 4.542309 18 H 4.586970 3.462638 4.229952 4.915916 5.521368 19 H 4.040686 2.722012 4.651978 4.871971 4.729733 6 7 8 9 10 6 H 0.000000 7 H 2.508506 0.000000 8 H 4.304224 4.931150 0.000000 9 S 3.922162 3.678942 2.883845 0.000000 10 O 5.288622 4.795074 3.184524 1.420126 0.000000 11 O 3.178629 2.382014 3.771810 1.447415 2.631099 12 C 3.470098 2.203483 3.485728 3.066250 3.735542 13 C 3.971436 3.487077 2.190573 2.752863 3.124493 14 C 4.530267 2.676669 4.662423 4.109069 4.540286 15 H 5.510912 3.755565 4.950683 4.671206 4.805872 16 H 4.706410 2.491362 5.606417 4.746563 5.289790 17 C 5.297324 4.662002 2.659861 3.618840 3.468782 18 H 5.985807 4.950238 3.739374 4.341407 4.075835 19 H 5.929316 5.604761 2.471481 4.017469 3.653756 11 12 13 14 15 11 O 0.000000 12 C 2.518062 0.000000 13 C 2.950670 1.487022 0.000000 14 C 3.436438 1.340892 2.494772 0.000000 15 H 4.241739 2.137480 2.784548 1.080946 0.000000 16 H 3.796618 2.135553 3.492816 1.080479 1.802811 17 C 4.050340 2.490003 1.342085 2.967513 2.735859 18 H 4.589475 2.777122 2.138729 2.733751 2.127625 19 H 4.742745 3.489094 2.135975 4.047635 3.762456 16 17 18 19 16 H 0.000000 17 C 4.047855 0.000000 18 H 3.761428 1.080029 0.000000 19 H 5.128009 1.080170 1.801187 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107352 -1.319166 1.577981 2 6 0 -0.200864 0.046145 1.515321 3 6 0 1.051147 -1.338680 -0.535708 4 6 0 0.544459 -2.041221 0.529817 5 1 0 -0.621774 -1.883820 2.355905 6 1 0 0.497460 -3.125430 0.523540 7 1 0 1.374325 -1.844445 -1.446938 8 1 0 -0.782862 0.603526 2.250388 9 16 0 -1.632562 0.022760 -0.443547 10 8 0 -2.073159 1.367872 -0.558900 11 8 0 -0.759839 -0.805259 -1.248375 12 6 0 1.432530 0.088712 -0.391071 13 6 0 0.739722 0.835003 0.692581 14 6 0 2.361892 0.630252 -1.191704 15 1 0 2.691646 1.656830 -1.115263 16 1 0 2.857425 0.084618 -1.981745 17 6 0 0.956819 2.135045 0.945468 18 1 0 1.644869 2.747664 0.381777 19 1 0 0.453756 2.679438 1.731173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2920492 1.0778347 0.9231956 ********************************************************************** 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 -- -1.17323 -1.10851 -1.08034 -1.01383 -0.99025 Alpha occ. eigenvalues -- -0.90053 -0.84407 -0.76989 -0.74294 -0.71725 Alpha occ. eigenvalues -- -0.63180 -0.60602 -0.59783 -0.58213 -0.54431 Alpha occ. eigenvalues -- -0.53888 -0.52591 -0.52220 -0.50916 -0.48950 Alpha occ. eigenvalues -- -0.47404 -0.45245 -0.44151 -0.43373 -0.42686 Alpha occ. eigenvalues -- -0.40138 -0.37329 -0.34735 -0.31136 Alpha virt. eigenvalues -- -0.03002 -0.01352 0.02209 0.03045 0.04378 Alpha virt. eigenvalues -- 0.08750 0.10614 0.13725 0.13907 0.15303 Alpha virt. eigenvalues -- 0.16630 0.17955 0.19162 0.19747 0.20831 Alpha virt. eigenvalues -- 0.21298 0.21420 0.21633 0.22037 0.22442 Alpha virt. eigenvalues -- 0.22727 0.22836 0.23827 0.28766 0.29705 Alpha virt. eigenvalues -- 0.30171 0.30986 0.33826 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17323 -1.10851 -1.08034 -1.01383 -0.99025 1 1 C 1S 0.07659 -0.25150 -0.22066 0.39045 -0.12616 2 1PX 0.00072 -0.03134 -0.03405 0.01870 0.03840 3 1PY 0.02844 -0.04772 -0.05130 -0.00008 -0.12334 4 1PZ -0.02929 0.07507 0.04867 -0.06080 -0.05316 5 2 C 1S 0.10731 -0.23186 -0.24402 0.16318 -0.34764 6 1PX -0.00056 -0.05352 -0.05763 -0.03307 -0.03519 7 1PY -0.00793 0.05925 0.02496 -0.18025 -0.05442 8 1PZ -0.04535 0.05210 0.04011 0.03040 0.00388 9 3 C 1S 0.06340 -0.26603 -0.21807 0.08897 0.38403 10 1PX -0.02216 0.03951 -0.01310 -0.07882 0.03380 11 1PY 0.02351 -0.04310 -0.03748 -0.12348 0.02257 12 1PZ 0.02107 -0.07000 -0.06730 0.10233 0.00249 13 4 C 1S 0.05954 -0.25025 -0.20308 0.33825 0.19019 14 1PX -0.00920 0.01053 -0.00739 -0.04659 0.06469 15 1PY 0.03405 -0.10031 -0.07822 0.05930 0.02127 16 1PZ -0.00301 0.01612 -0.00041 0.04796 -0.11773 17 5 H 1S 0.02012 -0.07378 -0.06675 0.15262 -0.05403 18 6 H 1S 0.01385 -0.07177 -0.05855 0.12718 0.07622 19 7 H 1S 0.01491 -0.08283 -0.06834 0.01288 0.17532 20 8 H 1S 0.03589 -0.06396 -0.08289 0.04606 -0.16408 21 9 S 1S 0.62189 0.05807 0.09732 0.00447 -0.01029 22 1PX 0.08207 -0.19777 0.14473 -0.01832 -0.02750 23 1PY 0.13088 0.29766 -0.25372 0.01546 0.02381 24 1PZ -0.14203 0.03000 -0.15585 0.04260 -0.03440 25 1D 0 -0.03910 -0.02459 0.01387 -0.00229 -0.00807 26 1D+1 -0.02865 0.01904 -0.03790 0.00736 -0.00162 27 1D-1 0.02483 -0.02387 0.03800 -0.00663 -0.00450 28 1D+2 -0.04668 -0.04224 0.02034 -0.00374 -0.00544 29 1D-2 -0.07485 -0.00768 -0.01885 -0.00033 -0.00584 30 10 O 1S 0.46556 0.47064 -0.30578 0.04199 0.07618 31 1PX 0.10163 0.03655 -0.01873 -0.00066 -0.00248 32 1PY -0.24499 -0.15402 0.06914 -0.01075 -0.01622 33 1PZ 0.00203 0.01618 -0.03168 0.00774 -0.00938 34 11 O 1S 0.40178 -0.36500 0.51534 -0.06986 0.01952 35 1PX -0.12303 0.01721 -0.13590 0.02005 0.04835 36 1PY 0.15715 -0.03493 0.09549 -0.02861 -0.01515 37 1PZ 0.12363 -0.09538 0.07767 0.01059 0.00269 38 12 C 1S 0.07522 -0.25910 -0.28006 -0.33265 0.27910 39 1PX -0.03195 0.04306 0.01351 -0.08429 0.09149 40 1PY -0.00447 0.03351 0.00208 -0.14601 -0.12274 41 1PZ 0.01504 -0.03250 -0.03677 0.04775 -0.14678 42 13 C 1S 0.09905 -0.23633 -0.29250 -0.28182 -0.33499 43 1PX -0.02718 0.00234 -0.00510 -0.09800 0.08311 44 1PY -0.02546 0.06443 0.03318 -0.13238 -0.11584 45 1PZ -0.01083 0.01552 0.00663 0.07478 -0.14158 46 14 C 1S 0.02101 -0.10987 -0.14933 -0.35754 0.28473 47 1PX -0.01437 0.04762 0.05284 0.08158 -0.05572 48 1PY -0.00516 0.02884 0.02794 0.01742 -0.08577 49 1PZ 0.00981 -0.04037 -0.05181 -0.07974 0.02726 50 15 H 1S 0.00723 -0.03653 -0.05527 -0.15427 0.08036 51 16 H 1S 0.00581 -0.03697 -0.04947 -0.12428 0.13224 52 17 C 1S 0.03454 -0.09331 -0.15553 -0.30603 -0.34299 53 1PX -0.00954 0.00651 0.01047 -0.00956 0.04821 54 1PY -0.02377 0.05955 0.08053 0.09081 0.10693 55 1PZ -0.00626 0.01293 0.01724 0.04861 -0.01454 56 18 H 1S 0.01012 -0.03256 -0.05637 -0.13884 -0.10768 57 19 H 1S 0.01211 -0.02904 -0.05268 -0.10073 -0.15008 6 7 8 9 10 O O O O O Eigenvalues -- -0.90053 -0.84407 -0.76989 -0.74294 -0.71725 1 1 C 1S 0.28757 0.27784 -0.06809 -0.13608 0.20708 2 1PX -0.08299 0.01667 -0.08358 0.01210 -0.10817 3 1PY 0.14223 -0.23925 0.19025 0.00617 0.00921 4 1PZ 0.10246 -0.01973 0.09524 -0.07699 0.13327 5 2 C 1S 0.27137 -0.23883 0.27591 0.03973 -0.13549 6 1PX -0.05647 -0.04509 -0.12443 -0.04589 -0.10213 7 1PY -0.16537 -0.12031 0.05660 0.09987 -0.23700 8 1PZ 0.06829 0.06595 0.16289 -0.06212 0.08352 9 3 C 1S -0.31990 -0.18926 0.26234 0.01233 0.13972 10 1PX 0.05777 -0.04518 0.04480 0.02035 0.11244 11 1PY 0.14062 -0.14398 -0.12421 -0.10804 0.21632 12 1PZ -0.07038 0.05929 -0.15861 0.06853 -0.11038 13 4 C 1S -0.26988 0.30782 -0.09877 0.10644 -0.23721 14 1PX -0.09437 -0.09985 0.08743 0.04433 -0.02577 15 1PY 0.01826 -0.09127 -0.00286 -0.04851 0.13098 16 1PZ 0.18882 0.16318 -0.19239 -0.07020 0.06699 17 5 H 1S 0.14984 0.18477 -0.02594 -0.10105 0.18236 18 6 H 1S -0.13021 0.19297 -0.04485 0.07593 -0.18815 19 7 H 1S -0.13692 -0.07992 0.24265 0.00180 0.07728 20 8 H 1S 0.11592 -0.10131 0.24766 0.03966 -0.06811 21 9 S 1S 0.03439 -0.00638 -0.05466 0.48818 0.16911 22 1PX 0.00628 -0.04128 -0.00360 -0.00166 -0.01858 23 1PY -0.01708 -0.02078 0.00895 -0.05016 -0.01399 24 1PZ 0.02411 -0.05326 0.03353 0.06375 -0.00102 25 1D 0 0.00671 -0.00033 -0.00003 0.00722 0.00056 26 1D+1 0.00050 -0.00652 0.00311 0.00389 -0.00151 27 1D-1 0.00203 0.00505 -0.00163 0.00248 -0.00534 28 1D+2 0.00229 -0.00830 -0.00227 0.00793 0.00398 29 1D-2 0.00163 -0.00728 -0.00060 0.01021 0.00043 30 10 O 1S -0.04151 0.02974 0.06008 -0.47813 -0.15788 31 1PX -0.00056 -0.01481 -0.00838 0.08010 0.02106 32 1PY -0.00316 -0.00441 0.02531 -0.23554 -0.09824 33 1PZ 0.00569 -0.01518 0.01386 0.03881 0.00025 34 11 O 1S -0.03750 0.03608 0.10795 -0.47728 -0.16195 35 1PX -0.04931 -0.07024 0.07290 -0.18938 -0.02760 36 1PY 0.02909 -0.00611 -0.05966 0.14501 0.07177 37 1PZ -0.00667 -0.01967 -0.02541 0.16886 0.05368 38 12 C 1S 0.12734 -0.15486 -0.22925 -0.09206 0.18769 39 1PX 0.14147 0.16084 0.11957 0.04108 -0.03341 40 1PY 0.11010 0.15699 -0.17672 0.01629 -0.18218 41 1PZ -0.11592 -0.09655 -0.21964 -0.02382 -0.05639 42 13 C 1S -0.14231 -0.14156 -0.22187 -0.01120 -0.20089 43 1PX -0.02854 0.10531 -0.15607 -0.08317 0.12151 44 1PY -0.16914 0.25245 0.13207 0.00231 0.08152 45 1PZ -0.02128 -0.00360 0.23135 0.04344 -0.11480 46 14 C 1S 0.37017 0.26854 0.17285 0.10472 -0.23006 47 1PX -0.01919 0.05626 0.11051 0.06119 -0.14229 48 1PY -0.01471 0.07677 -0.03916 0.02868 -0.13810 49 1PZ 0.01444 -0.02519 -0.14374 -0.05023 0.09205 50 15 H 1S 0.15460 0.18123 0.08017 0.07325 -0.19935 51 16 H 1S 0.16332 0.12727 0.18424 0.07956 -0.14991 52 17 C 1S -0.32308 0.31866 0.18156 -0.02986 0.24364 53 1PX 0.01515 0.04902 -0.05187 -0.02992 0.07091 54 1PY 0.03476 0.08100 0.13380 -0.00317 0.21077 55 1PZ -0.00099 -0.01912 0.11128 0.01514 -0.00343 56 18 H 1S -0.12635 0.20303 0.08351 -0.02694 0.20552 57 19 H 1S -0.14278 0.14942 0.18624 -0.00111 0.16052 11 12 13 14 15 O O O O O Eigenvalues -- -0.63180 -0.60602 -0.59783 -0.58213 -0.54431 1 1 C 1S -0.02804 -0.02580 -0.17146 -0.05047 -0.01022 2 1PX 0.14320 -0.15584 0.08855 -0.14039 -0.09608 3 1PY 0.22784 0.23852 0.11046 -0.13538 -0.04025 4 1PZ -0.26468 0.12823 -0.11433 -0.10195 0.10044 5 2 C 1S -0.01859 0.06372 0.18294 -0.00468 -0.01465 6 1PX 0.11103 -0.16929 -0.11483 -0.22312 -0.07166 7 1PY -0.21032 -0.20102 0.09725 0.11790 0.02834 8 1PZ -0.18175 0.14521 0.14442 -0.12034 0.01923 9 3 C 1S -0.02027 0.07484 -0.15563 -0.07660 0.04113 10 1PX -0.13664 -0.09394 0.00742 -0.20808 0.06453 11 1PY 0.08705 -0.28447 0.04503 0.09578 0.00033 12 1PZ 0.22519 0.00018 0.23848 -0.12432 0.03392 13 4 C 1S -0.04452 -0.02903 0.18808 0.02243 -0.01811 14 1PX 0.00393 0.10169 0.06782 -0.20970 0.04917 15 1PY 0.36936 -0.04530 -0.13824 -0.11005 -0.05958 16 1PZ -0.03843 -0.29581 -0.00967 0.00913 -0.05020 17 5 H 1S -0.26413 0.01372 -0.21239 0.01835 0.09552 18 6 H 1S -0.25867 0.01244 0.18522 0.09214 0.03009 19 7 H 1S -0.18414 0.10063 -0.23406 -0.03862 0.00820 20 8 H 1S -0.19228 0.08011 0.23587 0.06954 0.03475 21 9 S 1S -0.02634 0.03186 -0.04662 0.03085 -0.06173 22 1PX 0.05774 -0.03760 -0.02709 0.26187 0.36099 23 1PY -0.01495 -0.02128 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0.00000 0.00000 36 37 38 39 40 36 1PY 1.55900 37 1PZ 0.00000 1.64140 38 12 C 1S 0.00000 0.00000 1.09751 39 1PX 0.00000 0.00000 0.00000 0.97085 40 1PY 0.00000 0.00000 0.00000 0.00000 0.96452 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.96550 42 13 C 1S 0.00000 1.08594 43 1PX 0.00000 0.00000 0.95565 44 1PY 0.00000 0.00000 0.00000 0.95152 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.95298 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12351 47 1PX 0.00000 1.03174 48 1PY 0.00000 0.00000 1.12513 49 1PZ 0.00000 0.00000 0.00000 1.05198 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84029 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84262 52 17 C 1S 0.00000 1.12283 53 1PX 0.00000 0.00000 1.08936 54 1PY 0.00000 0.00000 0.00000 1.03457 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10389 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84065 57 19 H 1S 0.00000 0.83973 Gross orbital populations: 1 1 1 C 1S 1.10854 2 1PX 0.95590 3 1PY 0.98374 4 1PZ 0.98535 5 2 C 1S 1.11840 6 1PX 1.07691 7 1PY 1.01655 8 1PZ 1.09001 9 3 C 1S 1.12336 10 1PX 0.85578 11 1PY 0.96312 12 1PZ 0.99670 13 4 C 1S 1.10333 14 1PX 1.10718 15 1PY 1.07930 16 1PZ 1.01294 17 5 H 1S 0.86160 18 6 H 1S 0.83758 19 7 H 1S 0.85432 20 8 H 1S 0.83532 21 9 S 1S 1.88967 22 1PX 0.79021 23 1PY 0.80053 24 1PZ 0.86750 25 1D 0 0.06726 26 1D+1 0.04238 27 1D-1 0.09370 28 1D+2 0.10633 29 1D-2 0.18162 30 10 O 1S 1.87337 31 1PX 1.56641 32 1PY 1.48208 33 1PZ 1.67885 34 11 O 1S 1.88466 35 1PX 1.51833 36 1PY 1.55900 37 1PZ 1.64140 38 12 C 1S 1.09751 39 1PX 0.97085 40 1PY 0.96452 41 1PZ 0.96550 42 13 C 1S 1.08594 43 1PX 0.95565 44 1PY 0.95152 45 1PZ 0.95298 46 14 C 1S 1.12351 47 1PX 1.03174 48 1PY 1.12513 49 1PZ 1.05198 50 15 H 1S 0.84029 51 16 H 1S 0.84262 52 17 C 1S 1.12283 53 1PX 1.08936 54 1PY 1.03457 55 1PZ 1.10389 56 18 H 1S 0.84065 57 19 H 1S 0.83973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.033535 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.301867 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938965 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.302755 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861598 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837578 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854323 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835317 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.839202 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.600714 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.603391 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.998368 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.946084 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.332365 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840285 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842624 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.350652 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840645 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839729 Mulliken charges: 1 1 C -0.033535 2 C -0.301867 3 C 0.061035 4 C -0.302755 5 H 0.138402 6 H 0.162422 7 H 0.145677 8 H 0.164683 9 S 1.160798 10 O -0.600714 11 O -0.603391 12 C 0.001632 13 C 0.053916 14 C -0.332365 15 H 0.159715 16 H 0.157376 17 C -0.350652 18 H 0.159355 19 H 0.160271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104867 2 C -0.137184 3 C 0.206712 4 C -0.140334 9 S 1.160798 10 O -0.600714 11 O -0.603391 12 C 0.001632 13 C 0.053916 14 C -0.015274 17 C -0.031027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5002 Y= -0.8737 Z= 1.4453 Tot= 1.7614 N-N= 3.483839958577D+02 E-N=-6.251081406881D+02 KE=-3.454352669105D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173232 -0.920688 2 O -1.108509 -0.998587 3 O -1.080340 -0.973886 4 O -1.013828 -1.024104 5 O -0.990252 -1.005484 6 O -0.900528 -0.911986 7 O -0.844070 -0.860832 8 O -0.769888 -0.775513 9 O -0.742939 -0.629489 10 O -0.717246 -0.719471 11 O -0.631796 -0.629273 12 O -0.606015 -0.580914 13 O -0.597825 -0.610640 14 O -0.582126 -0.483859 15 O -0.544308 -0.393898 16 O -0.538877 -0.436242 17 O -0.525914 -0.515996 18 O -0.522198 -0.460773 19 O -0.509158 -0.530438 20 O -0.489505 -0.484799 21 O -0.474041 -0.395078 22 O -0.452448 -0.437751 23 O -0.441515 -0.375821 24 O -0.433728 -0.342604 25 O -0.426862 -0.397112 26 O -0.401384 -0.396359 27 O -0.373294 -0.362831 28 O -0.347350 -0.270975 29 O -0.311357 -0.346360 30 V -0.030021 -0.287709 31 V -0.013519 -0.168300 32 V 0.022090 -0.106378 33 V 0.030454 -0.274603 34 V 0.043782 -0.253379 35 V 0.087504 -0.228507 36 V 0.106137 -0.044077 37 V 0.137245 -0.221266 38 V 0.139067 -0.223527 39 V 0.153034 -0.240497 40 V 0.166299 -0.188629 41 V 0.179548 -0.210404 42 V 0.191618 -0.241121 43 V 0.197475 -0.216338 44 V 0.208311 -0.197748 45 V 0.212979 -0.242636 46 V 0.214203 -0.223246 47 V 0.216335 -0.230804 48 V 0.220368 -0.232036 49 V 0.224419 -0.240776 50 V 0.227266 -0.237269 51 V 0.228356 -0.240876 52 V 0.238271 -0.249729 53 V 0.287664 -0.063598 54 V 0.297047 -0.127037 55 V 0.301712 -0.102966 56 V 0.309861 -0.107984 57 V 0.338263 -0.047449 Total kinetic energy from orbitals=-3.454352669105D+01 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|FOpt|RPM6|ZDO|C8H8O2S1|BHTTH|22- Mar-2018|0||# opt=modredundant freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.4310019116 ,-1.0324673622,1.737577894|C,-0.2709212029,0.2978130163,1.4521423689|C ,0.7385412996,-1.6100398113,-0.2894297087|C,0.0940139633,-2.0235171239 ,0.850420552|H,-1.0530875762,-1.3587076553,2.5713687126|H,-0.151368354 3,-3.0675767377,1.0162113978|H,0.9780878015,-2.3098614057,-1.091583357 3|H,-0.7524777183,1.0645997439,2.060304159|S,-1.6503301439,0.204864033 7,-0.5418637349|O,-1.8342258946,1.5687777192,-0.8921215366|O,-0.931649 9645,-0.887906125,-1.1618329106|C,1.3733856671,-0.2698770504,-0.358410 3018|C,0.8119530886,0.7579034263,0.5579388217|C,2.3994069938,-0.043939 0024,-1.1916114461|H,2.910948127,0.9054078015,-1.2658398858|H,2.799039 9914,-0.7930402667,-1.8598746922|C,1.2601558385,2.0219242629,0.6085135 343|H,2.0582043389,2.3993190645,-0.0137038403|H,0.8529640565,2.7704444 223,1.2723513638||Version=EM64W-G09RevD.01|State=1-A|HF=0.0076285|RMSD =6.629e-009|RMSF=2.328e-003|Dipole=0.1209482,-0.2738725,0.6249888|PG=C 01 [X(C8H8O2S1)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 02:17:37 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4310019116,-1.0324673622,1.737577894 C,0,-0.2709212029,0.2978130163,1.4521423689 C,0,0.7385412996,-1.6100398113,-0.2894297087 C,0,0.0940139633,-2.0235171239,0.850420552 H,0,-1.0530875762,-1.3587076553,2.5713687126 H,0,-0.1513683543,-3.0675767377,1.0162113978 H,0,0.9780878015,-2.3098614057,-1.0915833573 H,0,-0.7524777183,1.0645997439,2.060304159 S,0,-1.6503301439,0.2048640337,-0.5418637349 O,0,-1.8342258946,1.5687777192,-0.8921215366 O,0,-0.9316499645,-0.887906125,-1.1618329106 C,0,1.3733856671,-0.2698770504,-0.3584103018 C,0,0.8119530886,0.7579034263,0.5579388217 C,0,2.3994069938,-0.0439390024,-1.1916114461 H,0,2.910948127,0.9054078015,-1.2658398858 H,0,2.7990399914,-0.7930402667,-1.8598746922 C,0,1.2601558385,2.0219242629,0.6085135343 H,0,2.0582043389,2.3993190645,-0.0137038403 H,0,0.8529640565,2.7704444223,1.2723513638 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3699 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.43 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0907 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.4264 frozen, calculate D2E/DX2 analyt! ! R6 R(2,13) 1.4778 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3732 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.0179 frozen, calculate D2E/DX2 analyt! ! R10 R(3,12) 1.4845 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0852 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4201 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4474 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.487 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3409 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.3421 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0805 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.08 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.0541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.104 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.4615 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.9894 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.9319 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.2329 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3428 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 94.4813 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.7383 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 95.3592 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 116.8049 calculate D2E/DX2 analytically ! ! A12 A(11,3,12) 90.6189 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.5953 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.2718 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.508 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 133.1374 calculate D2E/DX2 analytically ! ! A17 A(3,11,9) 119.7329 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.7129 calculate D2E/DX2 analytically ! ! A19 A(3,12,14) 120.5445 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 123.7347 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.7438 calculate D2E/DX2 analytically ! ! A22 A(2,13,17) 121.0065 calculate D2E/DX2 analytically ! ! A23 A(12,13,17) 123.2366 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 123.5568 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 123.4019 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0412 calculate D2E/DX2 analytically ! ! A27 A(13,17,18) 123.6531 calculate D2E/DX2 analytically ! ! A28 A(13,17,19) 123.3618 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.9834 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 173.5797 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -22.4702 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 0.7687 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 164.7189 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.8607 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -171.9387 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 172.1385 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 1.0604 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 20.8787 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,17) -157.8494 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) -174.4421 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,17) 6.8297 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -167.5391 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 3.3306 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) -68.4817 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) 102.388 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 24.9128 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) -164.2175 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 62.4785 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,9) -175.4217 calculate D2E/DX2 analytically ! ! D21 D(12,3,11,9) -58.4228 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) -24.9082 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,14) 154.1061 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) 166.9989 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,14) -13.9867 calculate D2E/DX2 analytically ! ! D26 D(11,3,12,13) 70.6774 calculate D2E/DX2 analytically ! ! D27 D(11,3,12,14) -110.3082 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) 110.1602 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) 2.1536 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,17) -179.1497 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,2) -176.8257 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,17) 1.871 calculate D2E/DX2 analytically ! ! D33 D(3,12,14,15) -178.6331 calculate D2E/DX2 analytically ! ! D34 D(3,12,14,16) 1.4748 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,15) 0.299 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,16) -179.593 calculate D2E/DX2 analytically ! ! D37 D(2,13,17,18) 179.0511 calculate D2E/DX2 analytically ! ! D38 D(2,13,17,19) -1.4556 calculate D2E/DX2 analytically ! ! D39 D(12,13,17,18) 0.4208 calculate D2E/DX2 analytically ! ! D40 D(12,13,17,19) 179.9142 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 -0.431002 -1.032467 1.737578 2 6 0 -0.270921 0.297813 1.452142 3 6 0 0.738541 -1.610040 -0.289430 4 6 0 0.094014 -2.023517 0.850421 5 1 0 -1.053088 -1.358708 2.571369 6 1 0 -0.151368 -3.067577 1.016211 7 1 0 0.978088 -2.309861 -1.091583 8 1 0 -0.752478 1.064600 2.060304 9 16 0 -1.650330 0.204864 -0.541864 10 8 0 -1.834226 1.568778 -0.892122 11 8 0 -0.931650 -0.887906 -1.161833 12 6 0 1.373386 -0.269877 -0.358410 13 6 0 0.811953 0.757903 0.557939 14 6 0 2.399407 -0.043939 -1.191611 15 1 0 2.910948 0.905408 -1.265840 16 1 0 2.799040 -0.793040 -1.859875 17 6 0 1.260156 2.021924 0.608514 18 1 0 2.058204 2.399319 -0.013704 19 1 0 0.852964 2.770444 1.272351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369943 0.000000 3 C 2.410432 2.773444 0.000000 4 C 1.429989 2.425659 1.373185 0.000000 5 H 1.090243 2.146745 3.384859 2.172436 0.000000 6 H 2.177208 3.395611 2.149663 1.085246 2.480291 7 H 3.409021 3.851043 1.091139 2.152895 4.295065 8 H 2.145970 1.090743 3.859804 3.422986 2.494789 9 S 2.865939 2.426411 3.010699 3.153867 3.534639 10 O 3.956113 3.091091 4.133673 4.433863 4.601751 11 O 2.945867 2.945396 2.017945 2.527996 3.764730 12 C 2.868889 2.510800 1.484528 2.484616 3.956884 13 C 2.478288 1.477802 2.516064 2.887435 3.465879 14 C 4.191486 3.773179 2.454604 3.661074 5.273363 15 H 4.893313 4.228580 3.464131 4.581733 5.963553 16 H 4.840678 4.645867 2.716513 4.022057 5.898710 17 C 3.669347 2.455293 3.777505 4.217108 4.542309 18 H 4.586970 3.462638 4.229952 4.915916 5.521368 19 H 4.040686 2.722012 4.651978 4.871971 4.729733 6 7 8 9 10 6 H 0.000000 7 H 2.508506 0.000000 8 H 4.304224 4.931150 0.000000 9 S 3.922162 3.678942 2.883845 0.000000 10 O 5.288622 4.795074 3.184524 1.420126 0.000000 11 O 3.178629 2.382014 3.771810 1.447415 2.631099 12 C 3.470098 2.203483 3.485728 3.066250 3.735542 13 C 3.971436 3.487077 2.190573 2.752863 3.124493 14 C 4.530267 2.676669 4.662423 4.109069 4.540286 15 H 5.510912 3.755565 4.950683 4.671206 4.805872 16 H 4.706410 2.491362 5.606417 4.746563 5.289790 17 C 5.297324 4.662002 2.659861 3.618840 3.468782 18 H 5.985807 4.950238 3.739374 4.341407 4.075835 19 H 5.929316 5.604761 2.471481 4.017469 3.653756 11 12 13 14 15 11 O 0.000000 12 C 2.518062 0.000000 13 C 2.950670 1.487022 0.000000 14 C 3.436438 1.340892 2.494772 0.000000 15 H 4.241739 2.137480 2.784548 1.080946 0.000000 16 H 3.796618 2.135553 3.492816 1.080479 1.802811 17 C 4.050340 2.490003 1.342085 2.967513 2.735859 18 H 4.589475 2.777122 2.138729 2.733751 2.127625 19 H 4.742745 3.489094 2.135975 4.047635 3.762456 16 17 18 19 16 H 0.000000 17 C 4.047855 0.000000 18 H 3.761428 1.080029 0.000000 19 H 5.128009 1.080170 1.801187 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107352 -1.319166 1.577981 2 6 0 -0.200864 0.046145 1.515321 3 6 0 1.051147 -1.338680 -0.535708 4 6 0 0.544459 -2.041221 0.529817 5 1 0 -0.621774 -1.883820 2.355905 6 1 0 0.497460 -3.125430 0.523540 7 1 0 1.374325 -1.844445 -1.446938 8 1 0 -0.782862 0.603526 2.250388 9 16 0 -1.632562 0.022760 -0.443547 10 8 0 -2.073159 1.367872 -0.558900 11 8 0 -0.759839 -0.805259 -1.248375 12 6 0 1.432530 0.088712 -0.391071 13 6 0 0.739722 0.835003 0.692581 14 6 0 2.361892 0.630252 -1.191704 15 1 0 2.691646 1.656830 -1.115263 16 1 0 2.857425 0.084618 -1.981745 17 6 0 0.956819 2.135045 0.945468 18 1 0 1.644869 2.747664 0.381777 19 1 0 0.453756 2.679438 1.731173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2920492 1.0778347 0.9231956 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.202866340444 -2.492862607044 2.981951999531 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.379577417998 0.087201519849 2.863541799056 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 1.986379814488 -2.529738797860 -1.012340789339 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.028879345160 -3.857347784205 1.001208656081 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.174983121154 -3.559903660886 4.452016188065 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.940062880218 -5.906207644806 0.989347154653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 2.597097824418 -3.485495130504 -2.734317388480 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.479395510585 1.140498542281 4.252617182444 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 S9 Shell 9 SPD 6 bf 21 - 29 -3.085094609430 0.043010558766 -0.838181732985 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 O10 Shell 10 SP 6 bf 30 - 33 -3.917702094894 2.584904067542 -1.056168758581 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 O11 Shell 11 SP 6 bf 34 - 37 -1.435887556455 -1.521718624780 -2.359087329110 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 C12 Shell 12 SP 6 bf 38 - 41 2.707089604056 0.167641887112 -0.739017087677 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 C13 Shell 13 SP 6 bf 42 - 45 1.397872580975 1.577927245728 1.308788925527 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 C14 Shell 14 SP 6 bf 46 - 49 4.463328872707 1.191004378616 -2.251993812581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 5.086474288841 3.130955618856 -2.107540839043 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 5.399750571241 0.159904348709 -3.744955045591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 1.808126527615 4.034650650517 1.786675851111 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 3.108352144474 5.192332954423 0.721453336234 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.857473964862 5.063403533277 3.271442590746 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3839958577 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: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 3 Diels-Alder\Part 3 Diels-Alder\High Energy Diels-Alder Exo\DA Exo High Energy Red Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762845940432E-02 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.95D-01 Max=3.06D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=1.16D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.47D-02 Max=2.66D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.05D-03 Max=1.95D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.32D-04 Max=5.06D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.80D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.60D-05 Max=4.89D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.09D-05 Max=1.09D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=2.83D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.34D-07 Max=4.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=9.56D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.67D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.09D-09 Max=2.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 101.68 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 -- -1.17323 -1.10851 -1.08034 -1.01383 -0.99025 Alpha occ. eigenvalues -- -0.90053 -0.84407 -0.76989 -0.74294 -0.71725 Alpha occ. eigenvalues -- -0.63180 -0.60602 -0.59783 -0.58213 -0.54431 Alpha occ. eigenvalues -- -0.53888 -0.52591 -0.52220 -0.50916 -0.48950 Alpha occ. eigenvalues -- -0.47404 -0.45245 -0.44151 -0.43373 -0.42686 Alpha occ. eigenvalues -- -0.40138 -0.37329 -0.34735 -0.31136 Alpha virt. eigenvalues -- -0.03002 -0.01352 0.02209 0.03045 0.04378 Alpha virt. eigenvalues -- 0.08750 0.10614 0.13725 0.13907 0.15303 Alpha virt. eigenvalues -- 0.16630 0.17955 0.19162 0.19747 0.20831 Alpha virt. eigenvalues -- 0.21298 0.21420 0.21633 0.22037 0.22442 Alpha virt. eigenvalues -- 0.22727 0.22836 0.23827 0.28766 0.29705 Alpha virt. eigenvalues -- 0.30171 0.30986 0.33826 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17323 -1.10851 -1.08034 -1.01383 -0.99025 1 1 C 1S 0.07659 -0.25150 -0.22066 0.39045 -0.12616 2 1PX 0.00072 -0.03134 -0.03405 0.01870 0.03840 3 1PY 0.02844 -0.04772 -0.05130 -0.00008 -0.12334 4 1PZ -0.02929 0.07507 0.04867 -0.06080 -0.05316 5 2 C 1S 0.10731 -0.23186 -0.24402 0.16318 -0.34764 6 1PX -0.00056 -0.05352 -0.05763 -0.03307 -0.03519 7 1PY -0.00793 0.05925 0.02496 -0.18025 -0.05442 8 1PZ -0.04535 0.05210 0.04011 0.03040 0.00388 9 3 C 1S 0.06340 -0.26603 -0.21807 0.08897 0.38403 10 1PX -0.02216 0.03951 -0.01310 -0.07882 0.03380 11 1PY 0.02351 -0.04310 -0.03748 -0.12348 0.02257 12 1PZ 0.02107 -0.07000 -0.06730 0.10233 0.00249 13 4 C 1S 0.05954 -0.25025 -0.20308 0.33825 0.19019 14 1PX -0.00920 0.01053 -0.00739 -0.04659 0.06469 15 1PY 0.03405 -0.10031 -0.07822 0.05930 0.02127 16 1PZ -0.00301 0.01612 -0.00041 0.04796 -0.11773 17 5 H 1S 0.02012 -0.07378 -0.06675 0.15262 -0.05403 18 6 H 1S 0.01385 -0.07177 -0.05855 0.12718 0.07622 19 7 H 1S 0.01491 -0.08283 -0.06834 0.01288 0.17532 20 8 H 1S 0.03589 -0.06396 -0.08289 0.04606 -0.16408 21 9 S 1S 0.62189 0.05807 0.09732 0.00447 -0.01029 22 1PX 0.08207 -0.19777 0.14473 -0.01832 -0.02750 23 1PY 0.13088 0.29766 -0.25372 0.01546 0.02381 24 1PZ -0.14203 0.03000 -0.15585 0.04260 -0.03440 25 1D 0 -0.03910 -0.02459 0.01387 -0.00229 -0.00807 26 1D+1 -0.02865 0.01904 -0.03790 0.00736 -0.00162 27 1D-1 0.02483 -0.02387 0.03800 -0.00663 -0.00450 28 1D+2 -0.04668 -0.04224 0.02034 -0.00374 -0.00544 29 1D-2 -0.07485 -0.00768 -0.01885 -0.00033 -0.00584 30 10 O 1S 0.46556 0.47064 -0.30578 0.04199 0.07618 31 1PX 0.10163 0.03655 -0.01873 -0.00066 -0.00248 32 1PY -0.24499 -0.15402 0.06914 -0.01075 -0.01622 33 1PZ 0.00203 0.01618 -0.03168 0.00774 -0.00938 34 11 O 1S 0.40178 -0.36500 0.51534 -0.06986 0.01952 35 1PX -0.12303 0.01721 -0.13590 0.02005 0.04835 36 1PY 0.15715 -0.03493 0.09549 -0.02861 -0.01515 37 1PZ 0.12363 -0.09538 0.07767 0.01059 0.00269 38 12 C 1S 0.07522 -0.25910 -0.28006 -0.33265 0.27910 39 1PX -0.03195 0.04306 0.01351 -0.08429 0.09149 40 1PY -0.00447 0.03351 0.00208 -0.14601 -0.12274 41 1PZ 0.01504 -0.03250 -0.03677 0.04775 -0.14678 42 13 C 1S 0.09905 -0.23633 -0.29250 -0.28182 -0.33499 43 1PX -0.02718 0.00234 -0.00510 -0.09800 0.08311 44 1PY -0.02546 0.06443 0.03318 -0.13238 -0.11584 45 1PZ -0.01083 0.01552 0.00663 0.07478 -0.14158 46 14 C 1S 0.02101 -0.10987 -0.14933 -0.35754 0.28473 47 1PX -0.01437 0.04762 0.05284 0.08158 -0.05572 48 1PY -0.00516 0.02884 0.02794 0.01742 -0.08577 49 1PZ 0.00981 -0.04037 -0.05181 -0.07974 0.02726 50 15 H 1S 0.00723 -0.03653 -0.05527 -0.15427 0.08036 51 16 H 1S 0.00581 -0.03697 -0.04947 -0.12428 0.13224 52 17 C 1S 0.03454 -0.09331 -0.15553 -0.30603 -0.34299 53 1PX -0.00954 0.00651 0.01047 -0.00956 0.04821 54 1PY -0.02377 0.05955 0.08053 0.09081 0.10693 55 1PZ -0.00626 0.01293 0.01724 0.04861 -0.01454 56 18 H 1S 0.01012 -0.03256 -0.05637 -0.13884 -0.10768 57 19 H 1S 0.01211 -0.02904 -0.05268 -0.10073 -0.15008 6 7 8 9 10 O O O O O Eigenvalues -- -0.90053 -0.84407 -0.76989 -0.74294 -0.71725 1 1 C 1S 0.28757 0.27784 -0.06809 -0.13608 0.20708 2 1PX -0.08299 0.01667 -0.08358 0.01210 -0.10817 3 1PY 0.14223 -0.23925 0.19025 0.00617 0.00921 4 1PZ 0.10246 -0.01973 0.09524 -0.07699 0.13327 5 2 C 1S 0.27137 -0.23883 0.27591 0.03973 -0.13549 6 1PX -0.05647 -0.04509 -0.12443 -0.04589 -0.10213 7 1PY -0.16537 -0.12031 0.05660 0.09987 -0.23700 8 1PZ 0.06829 0.06595 0.16289 -0.06212 0.08352 9 3 C 1S -0.31990 -0.18926 0.26234 0.01233 0.13972 10 1PX 0.05777 -0.04518 0.04480 0.02035 0.11244 11 1PY 0.14062 -0.14398 -0.12421 -0.10804 0.21632 12 1PZ -0.07038 0.05929 -0.15861 0.06853 -0.11038 13 4 C 1S -0.26988 0.30782 -0.09877 0.10644 -0.23721 14 1PX -0.09437 -0.09985 0.08743 0.04433 -0.02577 15 1PY 0.01826 -0.09127 -0.00286 -0.04851 0.13098 16 1PZ 0.18882 0.16318 -0.19239 -0.07020 0.06699 17 5 H 1S 0.14984 0.18477 -0.02594 -0.10105 0.18236 18 6 H 1S -0.13021 0.19297 -0.04485 0.07593 -0.18815 19 7 H 1S -0.13692 -0.07992 0.24265 0.00180 0.07728 20 8 H 1S 0.11592 -0.10131 0.24766 0.03966 -0.06811 21 9 S 1S 0.03439 -0.00638 -0.05466 0.48818 0.16911 22 1PX 0.00628 -0.04128 -0.00360 -0.00166 -0.01858 23 1PY -0.01708 -0.02078 0.00895 -0.05016 -0.01399 24 1PZ 0.02411 -0.05326 0.03353 0.06375 -0.00102 25 1D 0 0.00671 -0.00033 -0.00003 0.00722 0.00056 26 1D+1 0.00050 -0.00652 0.00311 0.00389 -0.00151 27 1D-1 0.00203 0.00505 -0.00163 0.00248 -0.00534 28 1D+2 0.00229 -0.00830 -0.00227 0.00793 0.00398 29 1D-2 0.00163 -0.00728 -0.00060 0.01021 0.00043 30 10 O 1S -0.04151 0.02974 0.06008 -0.47813 -0.15788 31 1PX -0.00056 -0.01481 -0.00838 0.08010 0.02106 32 1PY -0.00316 -0.00441 0.02531 -0.23554 -0.09824 33 1PZ 0.00569 -0.01518 0.01386 0.03881 0.00025 34 11 O 1S -0.03750 0.03608 0.10795 -0.47728 -0.16195 35 1PX -0.04931 -0.07024 0.07290 -0.18938 -0.02760 36 1PY 0.02909 -0.00611 -0.05966 0.14501 0.07177 37 1PZ -0.00667 -0.01967 -0.02541 0.16886 0.05368 38 12 C 1S 0.12734 -0.15486 -0.22925 -0.09206 0.18769 39 1PX 0.14147 0.16084 0.11957 0.04108 -0.03341 40 1PY 0.11010 0.15699 -0.17672 0.01629 -0.18218 41 1PZ -0.11592 -0.09655 -0.21964 -0.02382 -0.05639 42 13 C 1S -0.14231 -0.14156 -0.22187 -0.01120 -0.20089 43 1PX -0.02854 0.10531 -0.15607 -0.08317 0.12151 44 1PY -0.16914 0.25245 0.13207 0.00231 0.08152 45 1PZ -0.02128 -0.00360 0.23135 0.04344 -0.11480 46 14 C 1S 0.37017 0.26854 0.17285 0.10472 -0.23006 47 1PX -0.01919 0.05626 0.11051 0.06119 -0.14229 48 1PY -0.01471 0.07677 -0.03916 0.02868 -0.13810 49 1PZ 0.01444 -0.02519 -0.14374 -0.05023 0.09205 50 15 H 1S 0.15460 0.18123 0.08017 0.07325 -0.19935 51 16 H 1S 0.16332 0.12727 0.18424 0.07956 -0.14991 52 17 C 1S -0.32308 0.31866 0.18156 -0.02986 0.24364 53 1PX 0.01515 0.04902 -0.05187 -0.02992 0.07091 54 1PY 0.03476 0.08100 0.13380 -0.00317 0.21077 55 1PZ -0.00099 -0.01912 0.11128 0.01514 -0.00343 56 18 H 1S -0.12635 0.20303 0.08351 -0.02694 0.20552 57 19 H 1S -0.14278 0.14942 0.18624 -0.00111 0.16052 11 12 13 14 15 O O O O O Eigenvalues -- -0.63180 -0.60602 -0.59783 -0.58213 -0.54431 1 1 C 1S -0.02804 -0.02580 -0.17146 -0.05047 -0.01022 2 1PX 0.14320 -0.15584 0.08855 -0.14039 -0.09608 3 1PY 0.22784 0.23852 0.11046 -0.13538 -0.04025 4 1PZ -0.26468 0.12823 -0.11433 -0.10195 0.10044 5 2 C 1S -0.01859 0.06372 0.18294 -0.00468 -0.01465 6 1PX 0.11103 -0.16929 -0.11483 -0.22312 -0.07166 7 1PY -0.21032 -0.20102 0.09725 0.11790 0.02834 8 1PZ -0.18175 0.14521 0.14442 -0.12034 0.01923 9 3 C 1S -0.02027 0.07484 -0.15563 -0.07660 0.04113 10 1PX -0.13664 -0.09394 0.00742 -0.20808 0.06453 11 1PY 0.08705 -0.28447 0.04503 0.09578 0.00033 12 1PZ 0.22519 0.00018 0.23848 -0.12432 0.03392 13 4 C 1S -0.04452 -0.02903 0.18808 0.02243 -0.01811 14 1PX 0.00393 0.10169 0.06782 -0.20970 0.04917 15 1PY 0.36936 -0.04530 -0.13824 -0.11005 -0.05958 16 1PZ -0.03843 -0.29581 -0.00967 0.00913 -0.05020 17 5 H 1S -0.26413 0.01372 -0.21239 0.01835 0.09552 18 6 H 1S -0.25867 0.01244 0.18522 0.09214 0.03009 19 7 H 1S -0.18414 0.10063 -0.23406 -0.03862 0.00820 20 8 H 1S -0.19228 0.08011 0.23587 0.06954 0.03475 21 9 S 1S -0.02634 0.03186 -0.04662 0.03085 -0.06173 22 1PX 0.05774 -0.03760 -0.02709 0.26187 0.36099 23 1PY -0.01495 -0.02128 -0.05835 0.13014 -0.15124 24 1PZ 0.05297 0.04829 -0.04188 0.36702 -0.10616 25 1D 0 -0.00935 -0.00528 0.01263 -0.03420 0.02640 26 1D+1 0.00280 0.00579 -0.00672 0.00677 -0.04066 27 1D-1 -0.00367 -0.00155 0.01581 -0.00944 0.02120 28 1D+2 0.00431 -0.00625 -0.00074 0.00470 0.03791 29 1D-2 -0.00572 -0.00588 -0.00407 0.01246 0.02159 30 10 O 1S 0.06138 -0.01022 0.07856 -0.03756 0.28726 31 1PX 0.00408 -0.02305 -0.06036 0.22226 0.10900 32 1PY 0.05832 -0.03046 0.07939 0.03559 0.52770 33 1PZ 0.01778 0.02637 -0.02245 0.26984 -0.13123 34 11 O 1S -0.01878 0.01705 0.00214 0.06678 -0.28774 35 1PX 0.05552 0.00952 -0.14529 0.44086 -0.17658 36 1PY -0.00743 -0.08366 0.01426 -0.04639 0.37555 37 1PZ 0.09618 0.02408 -0.02430 0.21386 0.31456 38 12 C 1S -0.10163 -0.03123 0.20710 0.03563 -0.01267 39 1PX -0.09676 -0.03239 0.16657 -0.13240 -0.07036 40 1PY -0.06513 0.28032 0.05818 0.07673 -0.03913 41 1PZ 0.09666 0.14974 -0.05953 -0.12287 0.02757 42 13 C 1S -0.10650 -0.01872 -0.20412 -0.06127 0.00808 43 1PX -0.01402 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0.00000 0.00000 36 37 38 39 40 36 1PY 1.55900 37 1PZ 0.00000 1.64140 38 12 C 1S 0.00000 0.00000 1.09751 39 1PX 0.00000 0.00000 0.00000 0.97085 40 1PY 0.00000 0.00000 0.00000 0.00000 0.96452 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.96550 42 13 C 1S 0.00000 1.08594 43 1PX 0.00000 0.00000 0.95565 44 1PY 0.00000 0.00000 0.00000 0.95152 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.95298 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12351 47 1PX 0.00000 1.03174 48 1PY 0.00000 0.00000 1.12513 49 1PZ 0.00000 0.00000 0.00000 1.05198 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84029 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84262 52 17 C 1S 0.00000 1.12283 53 1PX 0.00000 0.00000 1.08936 54 1PY 0.00000 0.00000 0.00000 1.03457 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10389 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84065 57 19 H 1S 0.00000 0.83973 Gross orbital populations: 1 1 1 C 1S 1.10854 2 1PX 0.95590 3 1PY 0.98374 4 1PZ 0.98535 5 2 C 1S 1.11840 6 1PX 1.07691 7 1PY 1.01655 8 1PZ 1.09001 9 3 C 1S 1.12336 10 1PX 0.85578 11 1PY 0.96312 12 1PZ 0.99670 13 4 C 1S 1.10333 14 1PX 1.10718 15 1PY 1.07930 16 1PZ 1.01294 17 5 H 1S 0.86160 18 6 H 1S 0.83758 19 7 H 1S 0.85432 20 8 H 1S 0.83532 21 9 S 1S 1.88967 22 1PX 0.79021 23 1PY 0.80053 24 1PZ 0.86750 25 1D 0 0.06726 26 1D+1 0.04238 27 1D-1 0.09370 28 1D+2 0.10633 29 1D-2 0.18162 30 10 O 1S 1.87337 31 1PX 1.56641 32 1PY 1.48208 33 1PZ 1.67885 34 11 O 1S 1.88466 35 1PX 1.51833 36 1PY 1.55900 37 1PZ 1.64140 38 12 C 1S 1.09751 39 1PX 0.97085 40 1PY 0.96452 41 1PZ 0.96550 42 13 C 1S 1.08594 43 1PX 0.95565 44 1PY 0.95152 45 1PZ 0.95298 46 14 C 1S 1.12351 47 1PX 1.03174 48 1PY 1.12513 49 1PZ 1.05198 50 15 H 1S 0.84029 51 16 H 1S 0.84262 52 17 C 1S 1.12283 53 1PX 1.08936 54 1PY 1.03457 55 1PZ 1.10389 56 18 H 1S 0.84065 57 19 H 1S 0.83973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.033535 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.301867 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938965 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.302755 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861598 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837578 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854323 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835317 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.839202 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.600714 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.603391 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.998368 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.946084 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.332365 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840285 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842624 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.350653 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840645 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839729 Mulliken charges: 1 1 C -0.033535 2 C -0.301867 3 C 0.061035 4 C -0.302755 5 H 0.138402 6 H 0.162422 7 H 0.145677 8 H 0.164683 9 S 1.160798 10 O -0.600714 11 O -0.603391 12 C 0.001632 13 C 0.053916 14 C -0.332365 15 H 0.159715 16 H 0.157376 17 C -0.350653 18 H 0.159355 19 H 0.160271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104867 2 C -0.137184 3 C 0.206712 4 C -0.140334 9 S 1.160798 10 O -0.600714 11 O -0.603391 12 C 0.001632 13 C 0.053916 14 C -0.015274 17 C -0.031027 APT charges: 1 1 C 0.210378 2 C -0.497026 3 C 0.215161 4 C -0.655212 5 H 0.159619 6 H 0.208900 7 H 0.154536 8 H 0.180960 9 S 1.188392 10 O -0.650485 11 O -0.527281 12 C 0.001614 13 C 0.089676 14 C -0.403715 15 H 0.162773 16 H 0.215360 17 C -0.428599 18 H 0.160583 19 H 0.214358 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.369997 2 C -0.316067 3 C 0.369697 4 C -0.446312 9 S 1.188392 10 O -0.650485 11 O -0.527281 12 C 0.001614 13 C 0.089676 14 C -0.025583 17 C -0.053658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5002 Y= -0.8737 Z= 1.4453 Tot= 1.7614 N-N= 3.483839958577D+02 E-N=-6.251081406718D+02 KE=-3.454352669102D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173232 -0.920688 2 O -1.108509 -0.998587 3 O -1.080340 -0.973886 4 O -1.013828 -1.024104 5 O -0.990252 -1.005484 6 O -0.900528 -0.911986 7 O -0.844070 -0.860832 8 O -0.769888 -0.775513 9 O -0.742939 -0.629489 10 O -0.717246 -0.719471 11 O -0.631796 -0.629273 12 O -0.606015 -0.580914 13 O -0.597825 -0.610640 14 O -0.582126 -0.483859 15 O -0.544308 -0.393898 16 O -0.538877 -0.436242 17 O -0.525914 -0.515996 18 O -0.522198 -0.460773 19 O -0.509158 -0.530438 20 O -0.489505 -0.484799 21 O -0.474041 -0.395078 22 O -0.452448 -0.437751 23 O -0.441515 -0.375821 24 O -0.433728 -0.342604 25 O -0.426862 -0.397112 26 O -0.401384 -0.396359 27 O -0.373294 -0.362831 28 O -0.347350 -0.270975 29 O -0.311357 -0.346360 30 V -0.030021 -0.287709 31 V -0.013519 -0.168300 32 V 0.022090 -0.106378 33 V 0.030454 -0.274603 34 V 0.043782 -0.253379 35 V 0.087504 -0.228507 36 V 0.106137 -0.044077 37 V 0.137245 -0.221266 38 V 0.139067 -0.223527 39 V 0.153034 -0.240497 40 V 0.166299 -0.188629 41 V 0.179548 -0.210404 42 V 0.191618 -0.241121 43 V 0.197475 -0.216338 44 V 0.208311 -0.197748 45 V 0.212979 -0.242636 46 V 0.214203 -0.223246 47 V 0.216335 -0.230804 48 V 0.220368 -0.232036 49 V 0.224419 -0.240776 50 V 0.227266 -0.237269 51 V 0.228356 -0.240876 52 V 0.238271 -0.249729 53 V 0.287664 -0.063598 54 V 0.297047 -0.127037 55 V 0.301712 -0.102966 56 V 0.309861 -0.107984 57 V 0.338263 -0.047449 Total kinetic energy from orbitals=-3.454352669102D+01 Exact polarizability: 86.796 -10.333 130.090 -26.550 5.241 88.148 Approx polarizability: 65.365 -17.356 121.323 -24.065 5.117 70.644 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 --- -245.3565 -34.7641 -32.4262 -10.0701 0.0015 0.0061 Low frequencies --- 0.0232 47.8062 85.8458 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.4874444 14.2026894 47.1979773 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 -- -245.3547 47.1613 85.6308 Red. masses -- 7.6718 4.1680 6.5072 Frc consts -- 0.2721 0.0055 0.0281 IR Inten -- 14.9800 0.3119 1.9621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.05 0.04 -0.01 -0.03 0.10 -0.11 0.02 2 6 0.25 -0.03 0.25 0.05 -0.01 -0.01 0.04 -0.11 0.07 3 6 0.39 -0.12 0.21 -0.02 0.00 -0.06 0.00 -0.01 -0.04 4 6 0.04 -0.03 -0.01 -0.03 -0.01 -0.06 0.07 -0.06 -0.04 5 1 -0.15 -0.05 -0.09 0.07 -0.01 0.00 0.18 -0.16 0.04 6 1 -0.19 -0.03 -0.04 -0.08 -0.01 -0.09 0.09 -0.06 -0.08 7 1 0.42 -0.10 0.21 -0.07 0.02 -0.08 -0.03 0.04 -0.07 8 1 0.24 0.00 0.22 0.08 -0.01 0.02 0.07 -0.17 0.14 9 16 -0.10 0.03 -0.12 -0.02 0.01 0.04 0.01 0.07 0.05 10 8 -0.08 0.03 0.01 -0.14 -0.02 0.14 0.35 0.18 -0.12 11 8 -0.29 0.08 -0.18 0.01 0.10 -0.02 -0.12 -0.12 0.10 12 6 0.07 -0.05 0.05 0.08 -0.03 0.02 -0.05 0.00 0.00 13 6 0.06 -0.03 0.04 -0.01 0.00 -0.07 -0.10 -0.03 -0.01 14 6 -0.03 0.03 -0.02 0.27 -0.12 0.18 -0.04 0.04 0.04 15 1 -0.18 0.08 -0.13 0.37 -0.16 0.27 -0.06 0.04 0.08 16 1 0.01 0.03 0.01 0.33 -0.15 0.25 0.00 0.07 0.05 17 6 -0.02 0.00 -0.04 -0.16 0.06 -0.21 -0.32 0.03 -0.13 18 1 -0.10 0.02 -0.12 -0.22 0.07 -0.28 -0.46 0.10 -0.22 19 1 0.00 0.00 -0.03 -0.22 0.09 -0.28 -0.37 0.01 -0.15 4 5 6 A A A Frequencies -- 126.0057 144.4978 198.9493 Red. masses -- 7.3542 10.5515 5.2368 Frc consts -- 0.0688 0.1298 0.1221 IR Inten -- 3.8008 0.8766 5.9339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.04 -0.12 0.14 -0.10 0.08 0.03 0.12 2 6 -0.08 -0.01 -0.01 -0.07 0.14 -0.10 0.20 0.03 0.25 3 6 0.02 -0.08 0.11 0.04 0.09 -0.02 -0.26 0.08 -0.08 4 6 -0.06 -0.04 0.10 -0.05 0.12 -0.05 -0.18 0.04 -0.06 5 1 -0.14 0.03 0.05 -0.21 0.15 -0.15 0.18 0.01 0.17 6 1 -0.05 -0.04 0.14 -0.09 0.12 -0.05 -0.29 0.05 -0.14 7 1 0.10 -0.14 0.17 0.07 0.08 0.00 -0.33 0.11 -0.12 8 1 -0.10 0.02 -0.04 -0.12 0.17 -0.17 0.31 0.01 0.35 9 16 0.13 -0.01 -0.07 -0.16 -0.22 -0.04 0.08 -0.07 -0.06 10 8 0.13 0.02 0.35 0.40 0.00 0.32 0.04 -0.09 -0.04 11 8 0.22 0.17 -0.15 -0.19 -0.18 -0.10 0.00 -0.03 -0.18 12 6 -0.05 -0.06 0.01 0.03 0.08 -0.01 -0.10 0.04 0.02 13 6 -0.07 -0.03 -0.02 0.01 0.10 -0.04 0.04 0.05 0.11 14 6 -0.21 -0.02 -0.15 0.15 0.04 0.10 -0.04 -0.02 0.06 15 1 -0.32 0.03 -0.28 0.19 0.03 0.14 0.11 -0.07 0.15 16 1 -0.24 -0.03 -0.16 0.21 0.03 0.15 -0.14 -0.02 -0.01 17 6 -0.17 0.01 -0.14 0.12 0.07 0.04 0.01 0.08 0.01 18 1 -0.20 0.01 -0.18 0.21 0.03 0.10 -0.13 0.09 -0.14 19 1 -0.24 0.05 -0.20 0.12 0.08 0.03 0.12 0.08 0.09 7 8 9 A A A Frequencies -- 236.7320 265.2066 304.4754 Red. masses -- 4.3346 15.9342 12.5007 Frc consts -- 0.1431 0.6603 0.6828 IR Inten -- 7.0583 28.9207 91.7866 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.01 0.15 -0.12 0.04 -0.08 0.03 0.06 0.04 2 6 -0.06 -0.02 -0.03 -0.08 0.04 -0.07 -0.17 0.04 -0.12 3 6 -0.09 -0.01 -0.02 0.04 -0.01 -0.01 0.08 -0.05 0.04 4 6 0.22 0.01 0.14 -0.02 0.03 -0.03 0.06 0.04 0.05 5 1 0.44 0.00 0.28 -0.21 0.04 -0.15 0.14 0.06 0.12 6 1 0.41 0.00 0.27 -0.02 0.03 -0.01 0.11 0.03 0.15 7 1 -0.21 -0.02 -0.06 0.14 -0.02 0.03 0.05 -0.07 0.05 8 1 -0.16 -0.04 -0.10 -0.14 0.04 -0.11 -0.22 0.05 -0.16 9 16 -0.05 0.04 -0.14 0.40 0.19 -0.06 0.16 -0.06 0.32 10 8 -0.02 0.07 0.09 -0.24 -0.04 0.25 0.08 -0.09 -0.20 11 8 -0.05 0.01 -0.08 -0.35 -0.53 -0.02 -0.25 0.24 -0.47 12 6 -0.10 0.00 -0.05 -0.05 0.02 -0.04 -0.08 -0.01 -0.06 13 6 -0.10 0.00 -0.05 -0.05 0.03 -0.04 -0.14 0.03 -0.12 14 6 0.03 -0.09 0.05 0.02 0.06 0.08 0.04 -0.08 0.03 15 1 0.12 -0.12 0.08 -0.01 0.07 0.16 0.00 -0.06 -0.04 16 1 0.08 -0.15 0.12 0.13 0.10 0.12 0.16 -0.16 0.16 17 6 0.02 -0.05 0.09 -0.01 0.02 0.02 -0.02 -0.04 0.10 18 1 0.06 -0.05 0.15 0.02 0.02 0.07 0.08 -0.02 0.24 19 1 0.09 -0.10 0.17 0.00 -0.01 0.04 -0.03 -0.11 0.14 10 11 12 A A A Frequencies -- 330.1686 397.0210 421.6472 Red. masses -- 2.5582 2.4831 2.8036 Frc consts -- 0.1643 0.2306 0.2937 IR Inten -- 0.5979 0.9448 1.1316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.08 -0.06 -0.12 -0.05 0.00 -0.04 2 6 0.04 0.01 -0.02 -0.01 -0.04 0.05 0.07 0.00 0.09 3 6 0.01 0.05 0.02 -0.01 0.06 -0.01 0.08 -0.03 0.01 4 6 0.00 0.02 -0.02 0.17 -0.02 0.01 -0.03 0.00 -0.04 5 1 -0.06 0.02 -0.05 -0.30 -0.13 -0.31 -0.07 -0.01 -0.06 6 1 -0.02 0.02 -0.05 0.45 -0.03 0.10 -0.04 0.00 -0.03 7 1 0.02 0.05 0.01 0.02 0.12 -0.04 0.25 -0.07 0.10 8 1 0.04 0.01 -0.01 -0.07 -0.11 0.06 0.21 -0.01 0.22 9 16 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 10 8 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 11 8 -0.01 -0.02 0.02 -0.01 0.01 -0.03 0.08 0.02 0.08 12 6 0.05 0.05 0.00 -0.09 0.06 0.07 -0.18 0.06 -0.15 13 6 0.06 0.05 0.01 -0.01 0.05 0.13 -0.18 0.06 -0.14 14 6 0.06 -0.19 -0.15 -0.04 -0.12 0.02 0.03 -0.05 0.03 15 1 0.24 -0.24 -0.36 0.19 -0.19 -0.05 -0.09 0.00 -0.13 16 1 -0.12 -0.41 -0.12 -0.22 -0.26 -0.01 0.36 -0.20 0.34 17 6 -0.16 0.05 0.18 0.07 0.08 -0.08 0.03 -0.01 0.05 18 1 -0.23 0.26 0.33 0.03 -0.06 -0.30 -0.15 0.05 -0.11 19 1 -0.32 -0.15 0.23 0.23 0.25 -0.10 0.40 -0.14 0.37 13 14 15 A A A Frequencies -- 446.4873 479.8628 548.9121 Red. masses -- 2.4980 4.3636 3.4462 Frc consts -- 0.2934 0.5920 0.6118 IR Inten -- 5.9187 0.6822 0.4714 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.02 0.00 -0.06 -0.07 0.16 0.04 0.17 -0.07 2 6 -0.08 -0.02 -0.06 -0.14 -0.09 0.13 -0.08 0.14 0.16 3 6 0.09 0.01 0.03 0.05 0.20 0.02 0.11 -0.09 -0.18 4 6 -0.09 -0.07 -0.12 -0.04 0.20 -0.01 0.05 0.14 -0.10 5 1 0.41 -0.01 0.17 0.10 -0.21 0.15 0.13 0.03 -0.10 6 1 -0.36 -0.05 -0.29 -0.07 0.19 -0.21 0.01 0.14 0.08 7 1 0.15 0.11 0.00 0.05 0.13 0.06 0.20 -0.11 -0.13 8 1 -0.11 -0.11 -0.01 -0.12 -0.03 0.09 -0.02 0.13 0.20 9 16 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 10 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 11 8 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.03 0.01 0.05 12 6 0.00 0.02 0.14 0.10 0.15 -0.04 -0.06 -0.10 0.02 13 6 -0.10 0.10 0.02 -0.11 -0.15 0.03 -0.05 -0.08 0.03 14 6 -0.07 -0.08 0.01 0.12 0.00 -0.14 -0.07 -0.08 0.04 15 1 -0.14 -0.04 -0.28 0.27 -0.04 -0.34 0.19 -0.18 0.30 16 1 -0.04 -0.26 0.15 0.01 -0.21 -0.08 -0.34 0.05 -0.21 17 6 0.07 0.08 -0.01 0.02 -0.17 -0.09 -0.04 -0.08 0.02 18 1 0.30 -0.11 0.06 0.12 -0.37 -0.20 0.22 -0.17 0.25 19 1 0.02 0.26 -0.17 0.13 0.03 -0.17 -0.32 0.00 -0.21 16 17 18 A A A Frequencies -- 595.4117 599.1597 714.8875 Red. masses -- 1.2301 1.2734 3.1874 Frc consts -- 0.2569 0.2693 0.9598 IR Inten -- 2.0151 9.2284 3.6212 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 0.00 -0.04 0.03 -0.02 0.03 -0.07 2 6 -0.06 0.02 -0.03 0.01 -0.03 -0.04 0.02 0.03 0.06 3 6 0.04 -0.02 -0.02 0.03 0.00 0.06 -0.05 0.02 0.02 4 6 -0.01 0.03 -0.03 -0.04 -0.04 0.00 0.05 -0.05 0.03 5 1 0.08 0.02 0.02 0.07 0.01 0.10 -0.06 0.03 -0.09 6 1 -0.13 0.03 -0.05 -0.04 -0.04 -0.03 0.06 -0.04 0.04 7 1 0.02 -0.01 -0.03 0.21 -0.04 0.14 -0.38 0.14 -0.17 8 1 -0.21 0.03 -0.15 0.04 -0.04 -0.01 0.30 -0.02 0.31 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 12 6 0.01 -0.02 0.03 -0.05 0.04 -0.05 0.22 -0.06 0.18 13 6 0.04 -0.03 0.05 -0.02 0.03 -0.03 -0.22 0.05 -0.19 14 6 -0.02 -0.01 0.01 0.02 0.01 0.00 0.00 0.02 -0.03 15 1 0.04 -0.03 0.05 0.52 -0.19 0.44 0.08 -0.01 0.02 16 1 -0.10 0.01 -0.06 -0.44 0.18 -0.40 -0.32 0.12 -0.30 17 6 -0.01 -0.01 0.00 0.01 0.02 0.00 0.01 -0.03 0.01 18 1 -0.52 0.15 -0.45 0.04 0.01 0.01 -0.04 -0.02 -0.03 19 1 0.45 -0.15 0.39 0.03 0.03 0.01 0.31 -0.13 0.28 19 20 21 A A A Frequencies -- 786.6001 821.6929 840.0278 Red. masses -- 1.2101 5.3958 3.1666 Frc consts -- 0.4411 2.1465 1.3165 IR Inten -- 102.2203 0.4845 0.5573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.14 -0.17 0.24 0.03 0.04 -0.03 2 6 -0.02 0.01 -0.03 0.11 -0.16 -0.10 0.12 0.02 -0.13 3 6 -0.02 0.02 -0.02 0.07 -0.02 -0.19 0.00 0.17 0.09 4 6 -0.06 0.01 -0.02 0.00 0.32 -0.02 0.04 0.05 0.00 5 1 0.39 0.04 0.28 -0.18 -0.26 0.11 -0.14 0.15 -0.07 6 1 0.51 -0.01 0.26 0.17 0.28 -0.08 -0.15 0.07 -0.26 7 1 0.42 -0.07 0.18 0.16 -0.15 -0.08 0.11 0.26 0.07 8 1 0.34 0.00 0.27 -0.03 -0.02 -0.29 0.25 0.14 -0.10 9 16 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 8 0.01 -0.03 -0.04 0.00 0.01 0.02 0.01 -0.01 0.00 12 6 0.02 0.00 0.04 0.03 -0.14 0.10 -0.10 0.04 0.11 13 6 0.03 -0.02 0.01 -0.02 0.12 -0.12 0.05 -0.12 -0.10 14 6 0.00 0.00 0.01 -0.10 -0.09 0.06 -0.13 -0.02 0.13 15 1 -0.07 0.03 -0.07 -0.27 -0.03 0.16 0.03 -0.08 -0.05 16 1 0.01 -0.02 0.03 -0.10 0.07 -0.03 -0.29 -0.31 0.21 17 6 0.00 -0.01 0.00 0.05 0.13 0.00 0.01 -0.17 -0.08 18 1 -0.08 0.03 -0.06 0.05 0.27 0.16 -0.06 0.03 0.09 19 1 0.02 -0.03 0.03 0.04 -0.03 0.11 -0.18 -0.45 0.02 22 23 24 A A A Frequencies -- 893.8347 911.8163 946.5998 Red. masses -- 2.1821 1.7326 1.5997 Frc consts -- 1.0272 0.8487 0.8446 IR Inten -- 4.6849 1.3265 6.6815 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.10 0.01 0.03 -0.02 0.00 0.04 2 6 -0.06 0.00 -0.03 0.06 0.01 0.07 0.02 -0.01 -0.03 3 6 0.01 -0.02 -0.02 -0.06 0.01 -0.02 0.05 -0.12 -0.07 4 6 0.10 0.04 0.08 -0.05 -0.03 -0.02 -0.03 0.00 0.01 5 1 -0.10 -0.04 -0.08 -0.39 -0.01 -0.30 -0.05 0.05 0.06 6 1 -0.62 0.06 -0.31 0.17 -0.03 0.12 0.00 -0.01 0.22 7 1 0.07 -0.11 0.05 0.49 -0.09 0.23 -0.27 -0.09 -0.18 8 1 0.44 -0.06 0.41 -0.46 0.01 -0.36 0.08 0.03 -0.01 9 16 -0.04 0.00 0.04 -0.02 0.00 0.03 -0.01 0.00 0.01 10 8 -0.05 0.12 0.00 -0.03 0.08 0.00 -0.01 0.03 0.00 11 8 0.09 -0.11 -0.11 0.06 -0.07 -0.07 0.02 -0.03 -0.02 12 6 -0.01 -0.02 -0.03 0.04 0.00 0.02 0.00 0.04 0.00 13 6 0.01 0.01 0.03 -0.05 0.00 -0.03 0.00 0.00 0.00 14 6 0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.14 0.06 15 1 -0.06 0.00 0.09 0.01 0.02 -0.07 0.45 -0.02 -0.48 16 1 0.07 0.08 -0.03 -0.03 0.00 -0.03 -0.33 -0.44 0.18 17 6 0.00 0.02 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.01 18 1 -0.02 -0.02 -0.06 0.06 -0.06 0.04 0.01 -0.05 -0.03 19 1 0.02 0.10 -0.03 0.03 -0.02 0.02 0.02 0.06 -0.02 25 26 27 A A A Frequencies -- 950.1615 973.2378 982.6415 Red. masses -- 1.6018 1.8066 1.5919 Frc consts -- 0.8520 1.0082 0.9057 IR Inten -- 4.9039 13.3294 21.5937 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 0.07 0.00 0.04 -0.11 0.00 -0.08 2 6 0.08 -0.01 -0.11 -0.08 -0.01 -0.02 0.08 0.00 0.04 3 6 -0.01 0.00 -0.01 -0.10 -0.03 -0.06 -0.08 -0.01 -0.04 4 6 -0.02 0.04 0.01 0.04 -0.01 0.03 0.11 -0.01 0.05 5 1 -0.21 0.16 -0.06 -0.31 -0.06 -0.25 0.49 0.05 0.35 6 1 0.02 0.04 0.06 -0.24 0.00 -0.04 -0.39 0.01 -0.19 7 1 0.07 -0.03 0.04 0.55 -0.22 0.28 0.33 -0.12 0.17 8 1 0.22 0.04 -0.02 0.25 -0.08 0.29 -0.30 0.05 -0.30 9 16 0.01 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 10 8 0.01 -0.03 0.00 0.04 -0.09 0.00 0.01 -0.01 0.00 11 8 -0.02 0.02 0.02 -0.07 0.07 0.05 -0.01 0.01 0.00 12 6 0.01 0.00 0.01 0.03 0.00 0.01 0.02 -0.01 0.01 13 6 -0.03 -0.02 0.03 0.00 0.01 0.01 -0.01 0.00 -0.01 14 6 0.00 -0.02 0.00 0.02 0.05 0.01 0.00 0.03 0.01 15 1 -0.07 0.01 0.05 0.09 0.03 -0.24 0.05 0.01 -0.12 16 1 0.03 0.05 -0.02 -0.10 -0.11 0.03 -0.08 -0.07 0.02 17 6 -0.10 -0.04 0.11 0.03 0.02 -0.02 -0.03 0.00 0.01 18 1 0.09 -0.58 -0.34 -0.07 0.16 0.04 0.07 -0.13 -0.02 19 1 0.26 0.50 -0.10 -0.06 -0.10 0.02 0.09 0.08 0.02 28 29 30 A A A Frequencies -- 1030.1482 1038.5180 1126.6367 Red. masses -- 1.3868 1.3587 1.6582 Frc consts -- 0.8671 0.8634 1.2401 IR Inten -- 15.3442 131.8565 8.5773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.13 2 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.06 0.05 0.03 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.13 -0.05 5 1 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.15 0.12 0.15 6 1 0.01 0.00 0.00 0.00 0.00 0.01 0.10 -0.12 -0.26 7 1 -0.04 0.00 -0.01 0.05 -0.01 0.02 0.29 0.49 -0.24 8 1 0.05 0.00 0.05 0.03 0.00 0.03 0.23 0.57 -0.14 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.01 -0.02 0.04 -0.01 0.03 -0.01 0.02 0.01 13 6 0.04 -0.01 0.04 0.02 -0.01 0.02 0.03 0.00 -0.03 14 6 0.06 -0.02 0.05 -0.11 0.04 -0.10 0.00 -0.01 -0.01 15 1 -0.24 0.09 -0.20 0.44 -0.17 0.39 -0.02 0.00 0.00 16 1 -0.22 0.09 -0.21 0.44 -0.17 0.39 0.03 0.04 -0.02 17 6 -0.11 0.04 -0.10 -0.06 0.02 -0.05 -0.01 0.01 0.01 18 1 0.45 -0.14 0.39 0.24 -0.07 0.21 0.00 -0.02 -0.02 19 1 0.44 -0.16 0.39 0.24 -0.08 0.21 0.04 0.08 -0.01 31 32 33 A A A Frequencies -- 1152.6432 1185.9184 1199.6817 Red. masses -- 1.4379 1.0784 15.3364 Frc consts -- 1.1255 0.8936 13.0048 IR Inten -- 15.1750 1.9147 196.5339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.01 2 6 0.05 -0.03 -0.04 0.01 0.02 0.00 0.01 0.02 0.03 3 6 0.02 -0.04 -0.07 0.02 0.01 -0.02 0.08 -0.01 0.01 4 6 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.03 -0.01 0.02 5 1 -0.16 0.44 0.23 -0.23 0.57 0.28 0.08 -0.27 -0.11 6 1 -0.29 0.01 0.49 0.30 -0.02 -0.56 0.03 -0.01 0.01 7 1 0.15 0.31 -0.20 -0.09 -0.24 0.07 -0.07 0.14 -0.13 8 1 -0.07 -0.27 0.06 -0.10 -0.21 0.10 0.02 0.29 -0.19 9 16 0.00 0.01 0.00 0.00 0.01 0.00 -0.22 0.40 0.08 10 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.19 -0.57 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.21 -0.22 12 6 -0.01 0.09 0.04 0.01 -0.03 -0.02 -0.01 0.01 0.00 13 6 -0.06 -0.01 0.07 -0.03 0.00 0.04 0.01 0.00 -0.03 14 6 0.02 -0.04 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 -0.07 0.01 0.07 0.03 0.00 -0.03 -0.02 -0.01 0.04 16 1 0.14 0.18 -0.08 -0.01 -0.02 0.01 -0.02 0.00 -0.01 17 6 0.03 -0.02 -0.04 0.01 0.00 -0.01 0.00 0.00 0.02 18 1 -0.02 0.07 0.05 -0.01 0.04 0.03 -0.03 0.00 -0.02 19 1 -0.10 -0.20 0.03 -0.03 -0.04 0.01 -0.02 0.06 -0.06 34 35 36 A A A Frequencies -- 1252.0795 1308.4338 1329.2004 Red. masses -- 1.3775 1.3075 1.2169 Frc consts -- 1.2724 1.3188 1.2667 IR Inten -- 0.3768 12.9474 23.0325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.02 0.04 0.02 -0.02 0.00 0.04 2 6 -0.02 0.01 0.02 0.05 0.05 -0.05 -0.02 0.02 0.02 3 6 -0.01 0.02 0.03 -0.02 -0.09 0.00 0.01 0.00 -0.03 4 6 0.00 0.01 0.01 -0.02 0.01 0.05 0.01 -0.04 -0.02 5 1 -0.02 0.04 0.03 0.14 -0.36 -0.16 -0.01 -0.03 0.02 6 1 0.00 0.02 0.01 0.19 0.00 -0.38 -0.02 -0.03 0.03 7 1 0.22 0.57 -0.20 0.07 0.15 -0.09 -0.05 -0.18 0.05 8 1 -0.26 -0.58 0.27 -0.04 -0.16 0.05 -0.07 -0.14 0.09 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.11 -0.06 -0.02 0.04 0.04 0.02 0.07 0.01 13 6 0.08 0.01 -0.08 -0.02 0.02 0.04 0.05 0.04 -0.04 14 6 -0.01 0.03 0.03 0.00 -0.01 0.00 0.02 0.00 -0.02 15 1 0.06 -0.01 -0.08 0.20 -0.05 -0.24 -0.31 0.09 0.39 16 1 -0.10 -0.12 0.05 0.21 0.33 -0.09 -0.21 -0.35 0.09 17 6 -0.02 0.01 0.03 0.01 0.00 -0.01 0.00 0.03 0.01 18 1 0.02 -0.08 -0.06 0.08 -0.26 -0.19 0.13 -0.40 -0.31 19 1 0.07 0.13 -0.02 -0.20 -0.34 0.10 -0.23 -0.36 0.13 37 38 39 A A A Frequencies -- 1346.5409 1374.7429 1420.2807 Red. masses -- 1.4033 2.2358 4.3505 Frc consts -- 1.4991 2.4896 5.1706 IR Inten -- 3.1507 21.7974 25.2268 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 -0.04 0.02 0.06 -0.14 0.10 0.22 2 6 -0.05 -0.03 0.05 -0.03 0.04 0.02 0.11 0.15 -0.14 3 6 0.01 0.08 0.01 0.02 -0.01 -0.05 0.03 0.19 -0.03 4 6 0.03 0.00 -0.06 0.02 -0.06 -0.04 0.11 -0.17 -0.17 5 1 -0.10 0.25 0.12 -0.01 -0.06 0.02 0.11 -0.45 -0.08 6 1 -0.14 0.01 0.29 -0.01 -0.05 0.01 -0.16 -0.12 0.33 7 1 -0.08 -0.15 0.09 -0.16 -0.41 0.12 -0.09 -0.30 0.15 8 1 0.04 0.14 -0.04 -0.20 -0.40 0.20 -0.09 -0.36 0.17 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 6 -0.02 -0.07 -0.01 -0.03 0.17 0.11 0.02 -0.15 -0.08 13 6 0.04 0.04 -0.04 0.13 -0.02 -0.15 -0.13 -0.01 0.15 14 6 -0.04 -0.01 0.04 -0.05 -0.06 0.02 0.00 0.01 0.01 15 1 0.29 -0.10 -0.37 0.08 -0.06 -0.12 0.06 -0.02 -0.08 16 1 0.20 0.35 -0.07 0.21 0.36 -0.06 -0.02 -0.04 0.01 17 6 0.00 0.05 0.02 -0.03 -0.07 0.01 0.01 -0.02 -0.02 18 1 0.12 -0.32 -0.26 -0.07 0.13 0.13 -0.05 0.11 0.09 19 1 -0.19 -0.28 0.12 0.25 0.35 -0.14 -0.01 -0.03 0.00 40 41 42 A A A Frequencies -- 1561.4272 1662.9900 1757.1395 Red. masses -- 9.9403 9.0942 9.8978 Frc consts -- 14.2789 14.8181 18.0053 IR Inten -- 137.9036 30.4079 1.4514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.40 0.09 -0.03 0.46 0.00 0.00 -0.02 -0.01 2 6 -0.03 -0.39 -0.01 -0.03 -0.45 0.05 -0.03 -0.05 0.03 3 6 -0.24 -0.27 0.31 0.15 0.24 -0.26 0.01 -0.01 -0.02 4 6 0.21 0.13 -0.43 -0.14 -0.21 0.29 -0.02 -0.01 0.03 5 1 0.03 0.26 0.03 0.17 -0.13 -0.22 0.00 -0.01 0.03 6 1 0.14 0.15 -0.11 0.11 -0.15 -0.25 0.01 -0.02 0.00 7 1 -0.04 0.07 0.17 0.02 -0.14 -0.09 0.04 0.03 -0.05 8 1 0.13 -0.07 -0.06 0.13 -0.03 -0.14 0.05 0.12 -0.03 9 16 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.06 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.05 0.01 0.03 -0.02 -0.03 0.21 0.05 -0.21 13 6 0.02 0.03 0.01 0.02 -0.03 -0.03 0.08 0.62 0.14 14 6 0.02 0.02 -0.02 -0.05 -0.03 0.04 -0.16 -0.08 0.14 15 1 -0.02 0.03 0.04 -0.01 -0.05 -0.03 -0.03 -0.11 -0.01 16 1 0.00 -0.01 0.00 -0.01 0.02 0.02 -0.07 0.03 0.09 17 6 0.01 0.01 -0.01 0.02 0.08 0.01 -0.08 -0.48 -0.10 18 1 0.01 0.04 -0.01 0.05 0.02 -0.04 -0.17 -0.14 0.15 19 1 0.00 -0.03 0.01 -0.02 0.00 0.03 0.12 -0.14 -0.19 43 44 45 A A A Frequencies -- 1764.0595 2724.2622 2726.7355 Red. masses -- 9.8008 1.0946 1.0951 Frc consts -- 17.9696 4.7865 4.7972 IR Inten -- 1.8038 38.4471 41.3869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.06 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.04 -0.07 0.04 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.03 6 1 0.01 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 7 1 0.06 0.10 -0.02 0.04 -0.06 -0.11 0.00 0.00 0.01 8 1 -0.04 -0.03 0.04 0.02 -0.02 -0.02 0.06 -0.06 -0.08 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.43 0.28 -0.37 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.09 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.35 -0.21 0.30 0.01 -0.08 -0.04 0.00 0.01 0.01 15 1 -0.07 -0.26 -0.02 0.25 0.67 0.01 -0.05 -0.12 0.00 16 1 -0.11 0.15 0.19 -0.32 0.29 0.49 0.06 -0.05 -0.09 17 6 0.04 0.22 0.04 0.01 0.00 -0.01 0.06 0.01 -0.06 18 1 0.08 0.07 -0.07 -0.08 -0.08 0.06 -0.44 -0.44 0.34 19 1 -0.08 0.03 0.10 -0.05 0.07 0.08 -0.28 0.37 0.47 46 47 48 A A A Frequencies -- 2740.5580 2743.6991 2753.2647 Red. masses -- 1.0725 1.0696 1.0739 Frc consts -- 4.7461 4.7442 4.7962 IR Inten -- 109.9878 24.2754 107.0366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 2 6 0.01 -0.01 -0.01 -0.02 0.03 0.03 0.03 -0.03 -0.04 3 6 0.02 -0.03 -0.06 0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 5 1 0.10 0.11 -0.15 -0.33 -0.37 0.51 -0.28 -0.32 0.44 6 1 -0.01 -0.21 0.00 0.00 0.03 0.00 0.01 0.27 0.00 7 1 -0.27 0.42 0.75 -0.10 0.16 0.30 0.01 -0.01 -0.02 8 1 -0.15 0.14 0.19 0.32 -0.30 -0.39 -0.39 0.38 0.49 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.10 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 16 1 -0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 18 1 -0.02 -0.02 0.02 0.05 0.05 -0.04 -0.06 -0.06 0.05 19 1 -0.02 0.02 0.03 0.02 -0.03 -0.04 0.01 0.00 -0.01 49 50 51 A A A Frequencies -- 2769.5877 2780.0544 2787.5110 Red. masses -- 1.0753 1.0549 1.0545 Frc consts -- 4.8595 4.8034 4.8277 IR Inten -- 210.6505 229.9490 112.4487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.11 0.12 -0.17 0.00 0.00 0.00 -0.03 -0.03 0.04 6 1 0.03 0.93 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 7 1 -0.06 0.09 0.16 0.01 -0.02 -0.03 0.01 -0.02 -0.04 8 1 0.06 -0.06 -0.08 0.01 -0.01 -0.01 -0.04 0.03 0.05 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.01 -0.04 -0.02 0.03 -0.03 -0.01 0.02 15 1 0.03 0.10 0.01 0.16 0.51 0.04 0.12 0.36 0.03 16 1 0.05 -0.05 -0.08 0.27 -0.30 -0.44 0.19 -0.21 -0.31 17 6 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 -0.05 -0.01 18 1 0.02 0.02 -0.02 -0.25 -0.22 0.21 0.35 0.31 -0.28 19 1 -0.01 0.01 0.02 0.20 -0.22 -0.31 -0.28 0.30 0.43 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1396.805341674.413641954.88489 X 0.99274 0.09284 -0.07641 Y -0.09205 0.99566 0.01371 Z 0.07735 -0.00658 0.99698 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06201 0.05173 0.04431 Rotational constants (GHZ): 1.29205 1.07783 0.92320 1 imaginary frequencies ignored. Zero-point vibrational energy 344434.4 (Joules/Mol) 82.32181 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.85 123.20 181.29 207.90 286.24 (Kelvin) 340.60 381.57 438.07 475.04 571.22 606.66 642.39 690.41 789.76 856.66 862.06 1028.56 1131.74 1182.23 1208.61 1286.03 1311.90 1361.94 1367.07 1400.27 1413.80 1482.15 1494.19 1620.98 1658.39 1706.27 1726.07 1801.46 1882.54 1912.42 1937.37 1977.95 2043.46 2246.54 2392.67 2528.13 2538.08 3919.60 3923.16 3943.05 3947.57 3961.33 3984.81 3999.87 4010.60 Zero-point correction= 0.131188 (Hartree/Particle) Thermal correction to Energy= 0.141732 Thermal correction to Enthalpy= 0.142676 Thermal correction to Gibbs Free Energy= 0.094784 Sum of electronic and zero-point Energies= 0.138817 Sum of electronic and thermal Energies= 0.149360 Sum of electronic and thermal Enthalpies= 0.150304 Sum of electronic and thermal Free Energies= 0.102413 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.938 39.062 100.796 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.904 Vibrational 87.160 33.100 29.627 Vibration 1 0.595 1.979 4.933 Vibration 2 0.601 1.959 3.757 Vibration 3 0.611 1.927 3.006 Vibration 4 0.616 1.909 2.743 Vibration 5 0.637 1.841 2.143 Vibration 6 0.656 1.784 1.827 Vibration 7 0.671 1.737 1.627 Vibration 8 0.695 1.665 1.392 Vibration 9 0.713 1.615 1.259 Vibration 10 0.764 1.477 0.974 Vibration 11 0.784 1.423 0.886 Vibration 12 0.806 1.369 0.806 Vibration 13 0.836 1.295 0.710 Vibration 14 0.904 1.142 0.546 Vibration 15 0.953 1.042 0.458 Vibration 16 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.252515D-43 -43.597713 -100.387445 Total V=0 0.555288D+17 16.744519 38.555679 Vib (Bot) 0.385360D-57 -57.414134 -132.200928 Vib (Bot) 1 0.438450D+01 0.641920 1.478075 Vib (Bot) 2 0.240285D+01 0.380726 0.876654 Vib (Bot) 3 0.161950D+01 0.209382 0.482119 Vib (Bot) 4 0.140546D+01 0.147817 0.340362 Vib (Bot) 5 0.100264D+01 0.001146 0.002640 Vib (Bot) 6 0.829508D+00 -0.081179 -0.186922 Vib (Bot) 7 0.730488D+00 -0.136387 -0.314042 Vib (Bot) 8 0.623023D+00 -0.205496 -0.473172 Vib (Bot) 9 0.565853D+00 -0.247296 -0.569421 Vib (Bot) 10 0.449911D+00 -0.346873 -0.798705 Vib (Bot) 11 0.415912D+00 -0.380999 -0.877282 Vib (Bot) 12 0.385174D+00 -0.414343 -0.954061 Vib (Bot) 13 0.348571D+00 -0.457709 -1.053913 Vib (Bot) 14 0.286196D+00 -0.543337 -1.251079 Vib (Bot) 15 0.251967D+00 -0.598657 -1.378458 Vib (Bot) 16 0.249431D+00 -0.603050 -1.388574 Vib (V=0) 0.847419D+03 2.928098 6.742195 Vib (V=0) 1 0.491291D+01 0.691339 1.591867 Vib (V=0) 2 0.295432D+01 0.470457 1.083268 Vib (V=0) 3 0.219493D+01 0.341421 0.786150 Vib (V=0) 4 0.199175D+01 0.299234 0.689012 Vib (V=0) 5 0.162040D+01 0.209622 0.482672 Vib (V=0) 6 0.146855D+01 0.166888 0.384274 Vib (V=0) 7 0.138522D+01 0.141519 0.325859 Vib (V=0) 8 0.129885D+01 0.113558 0.261477 Vib (V=0) 9 0.125511D+01 0.098681 0.227222 Vib (V=0) 10 0.117262D+01 0.069158 0.159242 Vib (V=0) 11 0.115037D+01 0.060838 0.140085 Vib (V=0) 12 0.113116D+01 0.053523 0.123241 Vib (V=0) 13 0.110951D+01 0.045131 0.103918 Vib (V=0) 14 0.107611D+01 0.031859 0.073357 Vib (V=0) 15 0.105990D+01 0.025265 0.058174 Vib (V=0) 16 0.105876D+01 0.024799 0.057101 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.765431D+06 5.883906 13.548195 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036730 0.000012360 -0.000022693 2 6 0.003232749 0.000183014 0.004646649 3 6 0.009170988 -0.003888539 0.004780131 4 6 -0.000000331 0.000010647 0.000033193 5 1 -0.000021184 0.000005722 -0.000006216 6 1 -0.000008293 0.000014223 -0.000012345 7 1 -0.000002795 -0.000010453 -0.000026652 8 1 -0.000004989 0.000017657 0.000006809 9 16 -0.003132364 -0.000308100 -0.004697897 10 8 -0.000012985 0.000026235 0.000007926 11 8 -0.009201646 0.003995640 -0.004718478 12 6 0.000021054 -0.000015075 0.000004196 13 6 -0.000041612 0.000001794 -0.000019944 14 6 -0.000025336 -0.000002624 0.000023232 15 1 -0.000010893 -0.000005940 0.000006987 16 1 -0.000002600 0.000000463 -0.000004268 17 6 0.000007900 -0.000027084 -0.000019236 18 1 -0.000001533 -0.000010316 0.000009094 19 1 -0.000002862 0.000000376 0.000009513 ------------------------------------------------------------------- Cartesian Forces: Max 0.009201646 RMS 0.002328471 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010866651 RMS 0.001310832 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 --- 0.00192 0.00941 0.01033 0.01169 0.01686 Eigenvalues --- 0.01847 0.01934 0.01999 0.02284 0.02434 Eigenvalues --- 0.02874 0.03131 0.03487 0.04439 0.04483 Eigenvalues --- 0.06365 0.07796 0.08534 0.08589 0.08917 Eigenvalues --- 0.10161 0.10484 0.10696 0.10816 0.10952 Eigenvalues --- 0.13683 0.14536 0.14885 0.15746 0.18120 Eigenvalues --- 0.19180 0.26037 0.26476 0.26850 0.26903 Eigenvalues --- 0.27322 0.27933 0.28007 0.28071 0.36929 Eigenvalues --- 0.37488 0.38480 0.42707 0.46696 0.52394 Eigenvalues --- 0.58266 0.65267 0.75491 0.767841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 71.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074280 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 Iteration 1 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 2.58882 -0.00003 0.00000 -0.00007 -0.00007 2.58875 R2 2.70229 -0.00004 0.00000 -0.00002 -0.00002 2.70227 R3 2.06026 0.00001 0.00000 0.00004 0.00004 2.06030 R4 2.06120 0.00002 0.00000 0.00007 0.00007 2.06128 R5 4.58525 0.00585 0.00000 0.00000 0.00000 4.58525 R6 2.79264 -0.00005 0.00000 -0.00007 -0.00007 2.79257 R7 2.59494 -0.00003 0.00000 0.00002 0.00002 2.59496 R8 2.06195 0.00003 0.00000 0.00010 0.00010 2.06206 R9 3.81336 0.01087 0.00000 0.00000 0.00000 3.81336 R10 2.80535 -0.00007 0.00000 -0.00015 -0.00015 2.80520 R11 2.05082 -0.00001 0.00000 -0.00004 -0.00004 2.05078 R12 2.68365 0.00002 0.00000 -0.00001 -0.00001 2.68364 R13 2.73522 -0.00008 0.00000 -0.00030 -0.00030 2.73492 R14 2.81006 -0.00006 0.00000 -0.00002 -0.00002 2.81004 R15 2.53392 -0.00005 0.00000 -0.00004 -0.00004 2.53388 R16 2.53617 -0.00003 0.00000 -0.00003 -0.00003 2.53614 R17 2.04269 -0.00001 0.00000 -0.00002 -0.00002 2.04267 R18 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R19 2.04096 -0.00001 0.00000 -0.00004 -0.00004 2.04092 R20 2.04123 0.00001 0.00000 0.00003 0.00003 2.04126 A1 2.09534 -0.00001 0.00000 0.00001 0.00001 2.09535 A2 2.11366 -0.00001 0.00000 -0.00008 -0.00008 2.11359 A3 2.06754 0.00001 0.00000 0.00002 0.00002 2.06756 A4 2.11166 -0.00001 0.00000 0.00012 0.00012 2.11178 A5 2.11066 0.00002 0.00000 -0.00007 -0.00007 2.11059 A6 2.02865 -0.00001 0.00000 -0.00002 -0.00002 2.02863 A7 2.11783 -0.00001 0.00000 0.00000 0.00000 2.11783 A8 1.64901 -0.00016 0.00000 -0.00028 -0.00028 1.64873 A9 2.10728 0.00006 0.00000 0.00004 0.00004 2.10732 A10 1.66433 0.00019 0.00000 -0.00018 -0.00018 1.66415 A11 2.03863 -0.00003 0.00000 0.00002 0.00002 2.03865 A12 1.58160 -0.00010 0.00000 0.00017 0.00017 1.58177 A13 2.06988 -0.00005 0.00000 0.00002 0.00002 2.06989 A14 2.08169 0.00001 0.00000 -0.00001 -0.00001 2.08168 A15 2.12071 0.00003 0.00000 -0.00007 -0.00007 2.12064 A16 2.32369 0.00005 0.00000 0.00066 0.00066 2.32435 A17 2.08973 -0.00058 0.00000 -0.00012 -0.00012 2.08962 A18 2.01957 -0.00003 0.00000 0.00000 0.00000 2.01957 A19 2.10390 0.00002 0.00000 0.00005 0.00005 2.10395 A20 2.15958 0.00001 0.00000 -0.00005 -0.00005 2.15953 A21 2.02011 0.00000 0.00000 0.00007 0.00007 2.02018 A22 2.11196 0.00002 0.00000 0.00002 0.00002 2.11198 A23 2.15088 -0.00001 0.00000 -0.00010 -0.00010 2.15079 A24 2.15647 -0.00001 0.00000 -0.00009 -0.00009 2.15638 A25 2.15377 0.00001 0.00000 0.00004 0.00004 2.15381 A26 1.97294 0.00001 0.00000 0.00005 0.00005 1.97299 A27 2.15815 0.00000 0.00000 -0.00001 -0.00001 2.15814 A28 2.15307 0.00000 0.00000 -0.00005 -0.00005 2.15302 A29 1.97193 0.00001 0.00000 0.00006 0.00006 1.97199 D1 3.02954 -0.00001 0.00000 -0.00001 -0.00001 3.02952 D2 -0.39218 -0.00003 0.00000 0.00011 0.00011 -0.39207 D3 0.01342 0.00003 0.00000 0.00042 0.00042 0.01383 D4 2.87489 0.00001 0.00000 0.00054 0.00054 2.87542 D5 -0.01502 0.00002 0.00000 -0.00027 -0.00027 -0.01529 D6 -3.00090 0.00008 0.00000 0.00020 0.00020 -3.00070 D7 3.00438 -0.00002 0.00000 -0.00070 -0.00070 3.00369 D8 0.01851 0.00004 0.00000 -0.00023 -0.00023 0.01828 D9 0.36440 0.00004 0.00000 0.00040 0.00040 0.36480 D10 -2.75499 0.00001 0.00000 0.00089 0.00089 -2.75410 D11 -3.04459 0.00003 0.00000 0.00054 0.00054 -3.04405 D12 0.11920 0.00000 0.00000 0.00103 0.00103 0.12023 D13 -2.92411 0.00008 0.00000 0.00032 0.00032 -2.92379 D14 0.05813 0.00002 0.00000 -0.00016 -0.00016 0.05797 D15 -1.19523 0.00020 0.00000 -0.00007 -0.00007 -1.19530 D16 1.78701 0.00014 0.00000 -0.00054 -0.00054 1.78646 D17 0.43481 -0.00001 0.00000 -0.00003 -0.00003 0.43478 D18 -2.86614 -0.00007 0.00000 -0.00051 -0.00051 -2.86664 D19 1.09046 0.00001 0.00000 0.00074 0.00074 1.09120 D20 -3.06169 0.00000 0.00000 0.00067 0.00067 -3.06101 D21 -1.01967 -0.00004 0.00000 0.00070 0.00070 -1.01897 D22 -0.43473 0.00001 0.00000 0.00053 0.00053 -0.43420 D23 2.68966 0.00005 0.00000 0.00077 0.00077 2.69043 D24 2.91468 -0.00007 0.00000 0.00020 0.00020 2.91488 D25 -0.24411 -0.00003 0.00000 0.00044 0.00044 -0.24367 D26 1.23355 -0.00023 0.00000 0.00031 0.00031 1.23386 D27 -1.92524 -0.00019 0.00000 0.00055 0.00055 -1.92469 D28 1.92266 0.00000 0.00000 -0.00042 -0.00042 1.92223 D29 0.03759 -0.00004 0.00000 -0.00067 -0.00067 0.03691 D30 -3.12675 -0.00001 0.00000 -0.00118 -0.00118 -3.12793 D31 -3.08619 -0.00008 0.00000 -0.00093 -0.00093 -3.08712 D32 0.03265 -0.00005 0.00000 -0.00143 -0.00143 0.03122 D33 -3.11774 -0.00002 0.00000 -0.00015 -0.00015 -3.11789 D34 0.02574 -0.00002 0.00000 -0.00009 -0.00009 0.02565 D35 0.00522 0.00002 0.00000 0.00011 0.00011 0.00533 D36 -3.13449 0.00003 0.00000 0.00018 0.00018 -3.13431 D37 3.12503 0.00001 0.00000 -0.00047 -0.00047 3.12457 D38 -0.02540 0.00002 0.00000 -0.00027 -0.00027 -0.02567 D39 0.00734 -0.00002 0.00000 0.00006 0.00006 0.00741 D40 3.14009 -0.00001 0.00000 0.00026 0.00026 3.14036 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 02:17:41 2018.