Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3620. 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 Prod Opt PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.80124 0.2795 0. C -0.27501 0.2795 0. C -1.14552 2.68763 0. C -2.31898 1.71175 0.00078 H -2.17453 -0.26719 -0.9032 H -2.95669 1.89397 -0.9015 H -1.5266 3.74189 0.00003 H 0.10607 -0.77475 0. S 0.04719 0.93867 1.52911 O 1.46534 0.57988 1.66999 O -0.50664 2.35675 1.57042 C -0.29488 2.44342 -1.24345 C 0.22349 1.01141 -1.24306 C -0.04002 3.36508 -2.20374 H 0.8148 3.25932 -2.83856 H -0.69587 4.20139 -2.32755 C 1.01022 0.46628 -2.20246 H 1.31594 1.05092 -3.04486 H 1.32676 -0.55228 -2.11727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,8) 1.121 estimate D2E/DX2 ! ! R5 R(2,9) 1.696 estimate D2E/DX2 ! ! R6 R(2,13) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,7) 1.121 estimate D2E/DX2 ! ! R9 R(3,11) 1.7274 estimate D2E/DX2 ! ! R10 R(3,12) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,10) 1.4696 estimate D2E/DX2 ! ! R13 R(9,11) 1.523 estimate D2E/DX2 ! ! R14 R(12,13) 1.5229 estimate D2E/DX2 ! ! R15 R(12,14) 1.3552 estimate D2E/DX2 ! ! R16 R(13,17) 1.3552 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,8) 109.8732 estimate D2E/DX2 ! ! A5 A(1,2,9) 100.9513 estimate D2E/DX2 ! ! A6 A(1,2,13) 109.0637 estimate D2E/DX2 ! ! A7 A(8,2,9) 107.5134 estimate D2E/DX2 ! ! A8 A(8,2,13) 109.8745 estimate D2E/DX2 ! ! A9 A(9,2,13) 119.0701 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.8742 estimate D2E/DX2 ! ! A11 A(4,3,11) 99.2892 estimate D2E/DX2 ! ! A12 A(4,3,12) 109.0642 estimate D2E/DX2 ! ! A13 A(7,3,11) 107.8092 estimate D2E/DX2 ! ! A14 A(7,3,12) 109.8752 estimate D2E/DX2 ! ! A15 A(11,3,12) 120.2583 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(2,9,10) 100.0708 estimate D2E/DX2 ! ! A20 A(2,9,11) 108.4977 estimate D2E/DX2 ! ! A21 A(10,9,11) 125.1455 estimate D2E/DX2 ! ! A22 A(3,11,9) 106.75 estimate D2E/DX2 ! ! A23 A(3,12,13) 109.8742 estimate D2E/DX2 ! ! A24 A(3,12,14) 124.9807 estimate D2E/DX2 ! ! A25 A(13,12,14) 125.1451 estimate D2E/DX2 ! ! A26 A(2,13,12) 109.8738 estimate D2E/DX2 ! ! A27 A(2,13,17) 124.981 estimate D2E/DX2 ! ! A28 A(12,13,17) 125.1452 estimate D2E/DX2 ! ! A29 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A30 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A31 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! A32 A(13,17,18) 120.2269 estimate D2E/DX2 ! ! A33 A(13,17,19) 119.8865 estimate D2E/DX2 ! ! A34 A(18,17,19) 119.8865 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 179.9686 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 66.6488 estimate D2E/DX2 ! ! D3 D(4,1,2,13) -59.542 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -58.8141 estimate D2E/DX2 ! ! D5 D(5,1,2,9) -172.134 estimate D2E/DX2 ! ! D6 D(5,1,2,13) 61.6752 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,9,10) 164.5588 estimate D2E/DX2 ! ! D12 D(1,2,9,11) -62.9146 estimate D2E/DX2 ! ! D13 D(8,2,9,10) 49.4629 estimate D2E/DX2 ! ! D14 D(8,2,9,11) -178.0105 estimate D2E/DX2 ! ! D15 D(13,2,9,10) -76.2192 estimate D2E/DX2 ! ! D16 D(13,2,9,11) 56.3073 estimate D2E/DX2 ! ! D17 D(1,2,13,12) 59.4798 estimate D2E/DX2 ! ! D18 D(1,2,13,17) -120.5203 estimate D2E/DX2 ! ! D19 D(8,2,13,12) 179.9683 estimate D2E/DX2 ! ! D20 D(8,2,13,17) -0.0318 estimate D2E/DX2 ! ! D21 D(9,2,13,12) -55.4858 estimate D2E/DX2 ! ! D22 D(9,2,13,17) 124.5141 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 179.9705 estimate D2E/DX2 ! ! D24 D(7,3,4,6) 58.7519 estimate D2E/DX2 ! ! D25 D(11,3,4,1) -67.1581 estimate D2E/DX2 ! ! D26 D(11,3,4,6) 171.6233 estimate D2E/DX2 ! ! D27 D(12,3,4,1) 59.4794 estimate D2E/DX2 ! ! D28 D(12,3,4,6) -61.7392 estimate D2E/DX2 ! ! D29 D(4,3,11,9) 67.458 estimate D2E/DX2 ! ! D30 D(7,3,11,9) -178.0633 estimate D2E/DX2 ! ! D31 D(12,3,11,9) -51.1354 estimate D2E/DX2 ! ! D32 D(4,3,12,13) -59.5417 estimate D2E/DX2 ! ! D33 D(4,3,12,14) 120.4581 estimate D2E/DX2 ! ! D34 D(7,3,12,13) 179.9679 estimate D2E/DX2 ! ! D35 D(7,3,12,14) -0.0324 estimate D2E/DX2 ! ! D36 D(11,3,12,13) 53.9945 estimate D2E/DX2 ! ! D37 D(11,3,12,14) -126.0058 estimate D2E/DX2 ! ! D38 D(2,9,11,3) -2.9362 estimate D2E/DX2 ! ! D39 D(10,9,11,3) 114.5172 estimate D2E/DX2 ! ! D40 D(3,12,13,2) 0.0517 estimate D2E/DX2 ! ! D41 D(3,12,13,17) -179.9482 estimate D2E/DX2 ! ! D42 D(14,12,13,2) -179.9481 estimate D2E/DX2 ! ! D43 D(14,12,13,17) 0.052 estimate D2E/DX2 ! ! D44 D(3,12,14,15) 157.8769 estimate D2E/DX2 ! ! D45 D(3,12,14,16) -22.1231 estimate D2E/DX2 ! ! D46 D(13,12,14,15) -22.1234 estimate D2E/DX2 ! ! D47 D(13,12,14,16) 157.8766 estimate D2E/DX2 ! ! D48 D(2,13,17,18) -180.0 estimate D2E/DX2 ! ! D49 D(2,13,17,19) 0.0 estimate D2E/DX2 ! ! D50 D(12,13,17,18) 0.0 estimate D2E/DX2 ! ! D51 D(12,13,17,19) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801242 0.279503 0.000000 2 6 0 -0.275009 0.279503 0.000000 3 6 0 -1.145515 2.687634 0.000000 4 6 0 -2.318980 1.711745 0.000781 5 1 0 -2.174534 -0.267194 -0.903203 6 1 0 -2.956687 1.893967 -0.901503 7 1 0 -1.526603 3.741889 0.000032 8 1 0 0.106067 -0.774748 0.000002 9 16 0 0.047192 0.938672 1.529107 10 8 0 1.465341 0.579882 1.669989 11 8 0 -0.506641 2.356748 1.570425 12 6 0 -0.294876 2.443421 -1.243446 13 6 0 0.223488 1.011408 -1.243064 14 6 0 -0.040021 3.365076 -2.203742 15 1 0 0.814803 3.259322 -2.838559 16 1 0 -0.695874 4.201393 -2.327553 17 6 0 1.010221 0.466276 -2.202465 18 1 0 1.315936 1.050921 -3.044859 19 1 0 1.326758 -0.552275 -2.117274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 H 3.473261 3.681658 1.121018 2.179300 4.160336 8 H 2.179283 1.121010 3.681650 3.473255 2.504901 9 S 2.487847 1.696021 2.611434 2.920992 3.508036 10 O 3.680985 2.430619 3.748073 4.288176 4.537350 11 O 2.908122 2.614352 1.727391 2.482818 3.973131 12 C 2.915105 2.495815 1.526232 2.486051 3.316069 13 C 2.486046 1.526235 2.495819 2.915779 2.738766 14 C 4.180806 3.799007 2.556858 3.575903 4.409187 15 H 4.876518 4.257280 3.496726 4.503048 5.011792 16 H 4.692608 4.579940 2.812676 3.775442 4.917670 17 C 3.576319 2.556863 3.799010 4.181993 3.516919 18 H 4.425274 3.520988 4.243670 4.788029 4.302034 19 H 3.867698 2.782151 4.592602 4.785745 3.716757 6 7 8 9 10 6 H 0.000000 7 H 2.504540 0.000000 8 H 4.161155 4.802668 0.000000 9 S 3.980420 3.559905 2.297268 0.000000 10 O 5.281451 4.662486 2.543915 1.469600 0.000000 11 O 3.511028 2.329178 3.556389 1.522950 2.656290 12 C 2.739354 2.179314 3.473259 3.173063 3.880624 13 C 3.317994 3.473274 2.179301 2.778724 3.195980 14 C 3.516665 2.684872 4.692118 4.452999 5.002920 15 H 4.454270 3.711152 4.983318 5.005113 5.284846 16 H 3.531163 2.513744 5.551811 5.106009 5.810898 17 C 4.412160 4.692133 2.684864 3.882681 3.900761 18 H 4.853865 4.959102 3.750737 4.747997 4.740674 19 H 5.080364 5.573554 2.454066 4.142018 3.955293 11 12 13 14 15 11 O 0.000000 12 C 2.823159 0.000000 13 C 3.202928 1.522945 0.000000 14 C 3.934310 1.355200 2.555795 0.000000 15 H 4.690415 2.107479 2.819286 1.070000 0.000000 16 H 4.316568 2.103938 3.492470 1.070000 1.852234 17 C 4.484356 2.555797 1.355200 3.083188 2.871221 18 H 5.131063 2.789060 2.107479 2.810944 2.273923 19 H 5.042112 3.516741 2.103938 4.149843 3.912880 16 17 18 19 16 H 0.000000 17 C 4.108225 0.000000 18 H 3.806229 1.070000 0.000000 19 H 5.170360 1.070000 1.852234 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 -0.321195 -0.493124 1.818848 2 6 0 -0.448543 0.650660 0.816387 3 6 0 0.508105 -1.421668 -0.344284 4 6 0 0.247050 -1.725883 1.128361 5 1 0 0.346020 -0.178522 2.661374 6 1 0 1.203059 -2.039522 1.619960 7 1 0 0.926885 -2.328914 -0.852428 8 1 0 -0.867352 1.557884 1.324529 9 16 0 -1.650066 0.042963 -0.214891 10 8 0 -2.030623 1.274882 -0.920068 11 8 0 -1.121563 -1.220701 -0.880636 12 6 0 1.499448 -0.265730 -0.446408 13 6 0 0.930157 0.967013 0.243240 14 6 0 2.706169 -0.329005 -1.059914 15 1 0 3.184137 0.565142 -1.401890 16 1 0 3.182604 -1.276363 -1.202823 17 6 0 1.553218 2.166958 0.335408 18 1 0 2.522752 2.305010 -0.095690 19 1 0 1.073978 2.979111 0.841012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4779101 1.0287342 0.8690819 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.606970517948 -0.931869829559 3.437125384848 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 -0.847623696396 1.229568543545 1.542748740706 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 0.960178970758 -2.686563447425 -0.650602076582 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 0.466857758923 -3.261447017253 2.132293954931 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 0.653882993659 -0.337357343969 5.029268381893 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 2.273452735603 -3.854138618552 3.061280609130 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 1.751558706361 -4.401009009470 -1.610855312289 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 -1.639058289014 2.943973305532 2.502996918300 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 -3.118172564377 0.081187755215 -0.406084835414 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 -3.837321161022 2.409178469277 -1.738676150834 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 -2.119447321906 -2.306790024124 -1.664160622065 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 2.833546934540 -0.502156847494 -0.843588994629 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 1.757742740258 1.827389868916 0.459657626677 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 5.113917793831 -0.621729603448 -2.002947080275 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 6.017146171201 1.067963714709 -2.649187886023 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 6.014249465497 -2.411976296328 -2.273005933168 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 2.935157060812 4.094956801636 0.633829092015 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 4.767310701827 4.355837754193 -0.180828089327 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.029524139646 5.629704035700 1.589282975162 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 349.3459772802 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) = 0.158704121012 A.U. after 22 cycles NFock= 21 Conv=0.46D-08 -V/T= 1.0046 ********************************************************************** 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 -- -1.18106 -1.08417 -1.05622 -1.00516 -0.98982 Alpha occ. eigenvalues -- -0.90341 -0.84938 -0.79247 -0.76126 -0.70322 Alpha occ. eigenvalues -- -0.65769 -0.62452 -0.60634 -0.58092 -0.57126 Alpha occ. eigenvalues -- -0.55002 -0.52464 -0.51413 -0.50372 -0.49503 Alpha occ. eigenvalues -- -0.48121 -0.45937 -0.45685 -0.43890 -0.40883 Alpha occ. eigenvalues -- -0.39266 -0.37047 -0.35644 -0.28879 Alpha virt. eigenvalues -- -0.04802 -0.03366 0.00725 0.03308 0.03555 Alpha virt. eigenvalues -- 0.07727 0.10248 0.10439 0.11003 0.11481 Alpha virt. eigenvalues -- 0.12281 0.12839 0.14424 0.16999 0.17548 Alpha virt. eigenvalues -- 0.17993 0.18354 0.19017 0.19393 0.19854 Alpha virt. eigenvalues -- 0.20174 0.21442 0.22014 0.27134 0.28454 Alpha virt. eigenvalues -- 0.29605 0.29989 0.32357 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18106 -1.08417 -1.05622 -1.00516 -0.98982 1 1 C 1S 0.18183 -0.20329 -0.03225 -0.33700 -0.10559 2 1PX 0.00669 -0.06287 -0.00914 -0.03618 -0.03564 3 1PY 0.03351 0.00688 -0.04302 -0.03864 0.08127 4 1PZ -0.09856 0.06652 0.00158 0.07511 0.02795 5 2 C 1S 0.34451 -0.14001 -0.16224 -0.31816 0.10990 6 1PX -0.03839 -0.13567 -0.01556 -0.00934 0.08603 7 1PY -0.07607 0.04871 -0.05769 0.06378 0.10022 8 1PZ -0.08289 -0.04357 0.01446 -0.08018 -0.02514 9 3 C 1S 0.17317 -0.31086 0.06069 0.05112 -0.31987 10 1PX -0.04248 -0.06427 -0.11223 0.07693 -0.07486 11 1PY 0.06566 -0.05829 -0.01355 0.03473 0.02139 12 1PZ 0.03912 -0.06590 -0.01391 -0.10135 -0.07042 13 4 C 1S 0.13875 -0.24711 0.02834 -0.19248 -0.27830 14 1PX -0.01149 -0.03188 -0.02094 0.02726 -0.04657 15 1PY 0.07311 -0.08332 -0.00323 -0.09032 -0.04047 16 1PZ -0.03839 0.05415 -0.02866 -0.04399 0.06257 17 5 H 1S 0.05650 -0.08606 -0.02402 -0.13995 -0.03452 18 6 H 1S 0.04303 -0.10445 -0.00146 -0.07023 -0.12726 19 7 H 1S 0.04149 -0.11439 0.01647 0.05120 -0.14742 20 8 H 1S 0.11326 -0.03069 -0.09195 -0.12758 0.07037 21 9 S 1S 0.58827 0.28372 -0.02193 0.04733 -0.01269 22 1PX 0.16332 -0.07248 0.10232 -0.06568 0.04177 23 1PY 0.03908 0.14600 -0.37586 -0.02107 -0.09326 24 1PZ -0.07002 -0.14075 -0.04497 -0.16827 -0.00170 25 1D 0 -0.01695 -0.00911 -0.00632 -0.01041 -0.00162 26 1D+1 0.01659 0.00511 -0.02907 -0.01634 -0.00853 27 1D-1 0.00412 -0.02296 0.05859 -0.00555 0.02700 28 1D+2 -0.03168 -0.03789 -0.00468 -0.02674 -0.00019 29 1D-2 -0.03219 -0.02290 -0.01801 -0.02257 0.00456 30 10 O 1S 0.26958 0.39292 -0.39810 0.16919 -0.16435 31 1PX 0.08051 0.04933 -0.04108 0.00684 -0.00685 32 1PY -0.15996 -0.16046 0.10149 -0.06466 0.04061 33 1PZ 0.09091 0.08336 -0.09704 0.00320 -0.02640 34 11 O 1S 0.36000 0.04712 0.66998 0.21818 0.18112 35 1PX -0.00059 -0.07764 -0.00412 -0.02671 -0.06055 36 1PY 0.17752 0.06665 0.11166 0.05240 0.04215 37 1PZ 0.10202 -0.01694 0.09367 -0.01453 -0.00136 38 12 C 1S 0.13957 -0.38679 -0.13914 0.36749 -0.11623 39 1PX -0.06381 0.01708 -0.03377 0.17921 0.00348 40 1PY 0.00284 0.01080 -0.04874 -0.00580 0.19690 41 1PZ 0.03150 -0.02878 -0.00823 -0.10799 0.03650 42 13 C 1S 0.18348 -0.30120 -0.21757 0.01363 0.40165 43 1PX -0.06972 -0.03018 -0.00717 0.15120 0.06038 44 1PY -0.05135 0.06222 -0.02658 -0.00650 0.20830 45 1PZ 0.00737 0.00699 -0.00476 -0.10266 0.03203 46 14 C 1S 0.03367 -0.22790 -0.11455 0.47157 -0.10316 47 1PX -0.02700 0.09438 0.03531 -0.10776 0.03589 48 1PY 0.00124 -0.00277 -0.01485 0.00776 0.06185 49 1PZ 0.01357 -0.05378 -0.02350 0.05198 -0.01141 50 15 H 1S 0.01091 -0.08342 -0.05053 0.19254 -0.00590 51 16 H 1S 0.01104 -0.08525 -0.03846 0.18977 -0.06791 52 17 C 1S 0.05337 -0.15812 -0.16491 0.06879 0.49766 53 1PX -0.02672 0.02439 0.03145 0.03621 -0.06922 54 1PY -0.03454 0.07969 0.05919 -0.02611 -0.11251 55 1PZ 0.00020 0.00756 0.00387 -0.03308 -0.00272 56 18 H 1S 0.01441 -0.06503 -0.06325 0.06011 0.19450 57 19 H 1S 0.02178 -0.05099 -0.06338 0.00548 0.20466 6 7 8 9 10 O O O O O Eigenvalues -- -0.90341 -0.84938 -0.79247 -0.76126 -0.70322 1 1 C 1S -0.14154 0.40360 -0.16012 -0.09685 -0.29945 2 1PX 0.06348 0.10757 -0.11022 0.00493 0.02472 3 1PY -0.15186 -0.13039 0.02073 -0.19323 -0.13129 4 1PZ 0.02410 0.05568 -0.06476 -0.04894 -0.10087 5 2 C 1S -0.31734 -0.16090 0.10387 -0.22040 0.09284 6 1PX 0.09460 -0.01832 -0.24992 -0.09555 0.13825 7 1PY 0.04753 -0.08408 0.04524 -0.13548 0.18210 8 1PZ -0.05021 0.16008 -0.03319 -0.19903 -0.19172 9 3 C 1S 0.35035 -0.24993 0.23203 -0.15203 -0.08888 10 1PX -0.00635 -0.06989 -0.00426 0.06865 -0.14096 11 1PY -0.07248 -0.08171 -0.18031 0.09515 -0.14678 12 1PZ 0.07907 0.11006 -0.00344 0.16548 0.18969 13 4 C 1S 0.27617 0.32890 0.04342 0.18521 0.30073 14 1PX 0.08208 -0.01575 0.01570 0.03288 0.11181 15 1PY -0.02959 0.08506 -0.08522 0.00778 -0.12571 16 1PZ -0.11367 0.19843 -0.15469 0.06668 -0.04397 17 5 H 1S -0.05548 0.22629 -0.13369 -0.09682 -0.20330 18 6 H 1S 0.13994 0.18247 0.00364 0.11662 0.21191 19 7 H 1S 0.16226 -0.11245 0.19208 -0.14955 -0.04951 20 8 H 1S -0.14148 -0.05990 0.11183 -0.19437 0.04411 21 9 S 1S -0.11502 -0.03257 0.20279 0.36019 -0.05274 22 1PX -0.10095 -0.10006 0.08276 0.03897 0.03661 23 1PY 0.04005 -0.04101 0.02360 -0.10983 0.03511 24 1PZ -0.15476 -0.07494 0.15892 0.00302 -0.01015 25 1D 0 -0.01105 0.00116 0.00480 -0.00204 -0.01154 26 1D+1 -0.01321 -0.00459 0.01197 -0.00516 -0.00072 27 1D-1 -0.03275 -0.00878 0.01380 0.02064 0.00170 28 1D+2 -0.01853 -0.02356 0.01502 0.00109 0.00099 29 1D-2 -0.02291 -0.01876 0.01710 0.00116 0.01250 30 10 O 1S 0.28740 0.15375 -0.25107 -0.34828 -0.00018 31 1PX -0.00710 -0.02697 0.03378 0.03294 0.02347 32 1PY -0.04327 -0.02519 -0.01085 -0.10731 0.02324 33 1PZ -0.01002 -0.01415 0.06327 0.03393 0.00217 34 11 O 1S 0.08993 0.10718 -0.16313 -0.35236 0.04136 35 1PX 0.08567 -0.10548 0.06828 -0.20878 0.00448 36 1PY -0.05360 0.00038 0.00669 0.24954 -0.05270 37 1PZ -0.01303 -0.01167 0.08026 0.11212 0.00785 38 12 C 1S -0.05658 -0.17994 -0.23835 0.11394 -0.22899 39 1PX -0.19066 0.22627 0.09154 -0.02189 0.04738 40 1PY -0.05258 0.04005 -0.21409 0.11203 0.15748 41 1PZ 0.09832 -0.05904 -0.11673 0.06922 0.05734 42 13 C 1S 0.10774 -0.14733 -0.26483 0.02350 0.23610 43 1PX 0.11367 0.12178 -0.02911 0.14786 -0.15338 44 1PY 0.11956 0.14989 0.25413 -0.06992 0.03092 45 1PZ -0.01340 0.04015 0.05897 -0.13227 0.04872 46 14 C 1S -0.34877 0.25377 0.14941 -0.09983 0.17854 47 1PX 0.00129 0.09055 0.11016 -0.06719 0.23574 48 1PY -0.00965 0.02550 -0.08194 0.06888 0.04943 49 1PZ 0.00233 -0.02847 -0.07050 0.05109 -0.09610 50 15 H 1S -0.16138 0.16164 0.08017 -0.04051 0.19006 51 16 H 1S -0.15615 0.13047 0.14885 -0.10787 0.13824 52 17 C 1S 0.29551 0.19808 0.27869 0.02957 -0.19443 53 1PX -0.00605 0.05515 0.02939 0.07364 -0.16801 54 1PY -0.02390 0.04678 0.16761 -0.03250 -0.18292 55 1PZ -0.00211 0.00378 0.02966 -0.05780 0.00411 56 18 H 1S 0.12739 0.12868 0.15810 0.06092 -0.19746 57 19 H 1S 0.12702 0.09878 0.20633 -0.03704 -0.13571 11 12 13 14 15 O O O O O Eigenvalues -- -0.65769 -0.62452 -0.60634 -0.58092 -0.57126 1 1 C 1S 0.04562 0.12245 -0.14304 0.06000 -0.05680 2 1PX -0.11440 0.07223 -0.01016 0.10904 0.13031 3 1PY -0.06211 0.01502 -0.09710 -0.28910 0.10954 4 1PZ -0.17902 0.02201 -0.24104 0.18073 0.20245 5 2 C 1S -0.04157 -0.15075 0.10030 -0.09656 0.05428 6 1PX -0.13134 0.29310 0.10708 -0.04569 0.06835 7 1PY -0.25326 -0.18988 -0.03589 0.09223 0.11757 8 1PZ -0.07124 -0.07004 -0.10872 -0.31703 -0.04765 9 3 C 1S 0.04542 0.13485 -0.14267 -0.03709 0.04094 10 1PX -0.33698 0.01048 -0.00472 -0.13195 0.08746 11 1PY 0.02283 0.07834 0.32986 0.13195 0.06131 12 1PZ 0.02848 -0.04882 0.16852 -0.27851 -0.08494 13 4 C 1S -0.01392 -0.18998 0.08181 0.02832 -0.04498 14 1PX -0.22953 -0.13719 -0.00700 -0.07593 0.23266 15 1PY 0.11272 0.16494 0.09446 0.04647 -0.11083 16 1PZ -0.13394 -0.08150 0.02138 0.31104 0.08829 17 5 H 1S -0.12366 0.09740 -0.22679 0.11800 0.15315 18 6 H 1S -0.19489 -0.23356 0.01714 0.06152 0.16433 19 7 H 1S -0.07628 0.04747 -0.30691 -0.02774 0.03191 20 8 H 1S -0.13590 -0.25709 -0.02083 -0.07303 0.05804 21 9 S 1S -0.06296 0.05719 -0.16550 0.01851 -0.01845 22 1PX 0.11467 0.01211 0.10427 0.16542 0.03403 23 1PY 0.08784 -0.11921 -0.03337 0.23011 0.08079 24 1PZ 0.18531 -0.16780 0.00574 0.02890 -0.12017 25 1D 0 -0.00420 -0.00603 -0.00347 -0.00513 0.00962 26 1D+1 0.02176 -0.01798 0.00183 -0.00510 -0.01159 27 1D-1 -0.03456 -0.01718 0.01522 -0.02699 0.00602 28 1D+2 0.03046 0.00396 0.00973 0.02977 0.00772 29 1D-2 -0.00289 -0.02990 0.00650 0.01783 0.01265 30 10 O 1S 0.11924 -0.00551 0.19217 -0.17424 -0.11141 31 1PX 0.00922 -0.00219 -0.00573 0.16994 0.07621 32 1PY 0.09627 -0.08443 0.16796 -0.06499 -0.08542 33 1PZ 0.02217 -0.09584 -0.10053 0.12533 0.00736 34 11 O 1S 0.00382 -0.20987 0.03196 0.04334 0.02320 35 1PX 0.35283 0.01696 -0.02088 0.40231 0.03121 36 1PY -0.17503 0.21863 0.04151 -0.06652 0.07287 37 1PZ 0.11956 0.08968 0.00899 -0.12230 -0.18466 38 12 C 1S -0.05072 -0.18123 0.09826 0.03056 -0.01410 39 1PX -0.04334 -0.22222 -0.06464 -0.03380 -0.25743 40 1PY 0.24846 -0.10258 -0.14303 -0.03858 0.08018 41 1PZ 0.01827 0.06632 0.02485 -0.16993 0.06859 42 13 C 1S -0.02517 0.12092 -0.13688 0.02018 -0.07156 43 1PX 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0.06957 -0.07753 0.05635 8 1PZ -0.06474 0.09111 0.05798 0.02987 -0.04662 9 3 C 1S 0.07790 -0.22346 0.20550 -0.11107 -0.21958 10 1PX 0.11327 0.01425 0.00689 -0.09437 -0.15870 11 1PY 0.07729 0.04567 -0.21598 0.16899 0.32634 12 1PZ 0.14898 -0.19873 -0.05264 0.20148 0.12968 13 4 C 1S 0.12960 0.35947 0.02744 -0.28579 0.16171 14 1PX -0.24014 -0.15185 0.04212 -0.22887 0.26682 15 1PY 0.22894 0.42456 -0.00065 0.04583 -0.17138 16 1PZ 0.28639 -0.08726 0.11170 -0.10338 0.05270 17 5 H 1S 0.02392 -0.03265 -0.12595 0.34224 -0.25554 18 6 H 1S 0.04885 0.02323 -0.09328 0.42820 -0.38336 19 7 H 1S 0.05304 0.13627 -0.33635 0.31785 0.49042 20 8 H 1S -0.10668 -0.00202 -0.19099 0.11857 0.02036 21 9 S 1S -0.00290 -0.00697 -0.00698 0.00037 0.00013 22 1PX 0.07738 -0.05933 0.00674 0.00005 0.01561 23 1PY -0.17837 0.01212 -0.02895 0.04958 -0.02648 24 1PZ -0.02104 -0.03394 -0.00326 -0.01647 0.01478 25 1D 0 0.00651 -0.00675 0.01091 0.02095 -0.01074 26 1D+1 0.02377 0.02182 0.02168 -0.00985 -0.00818 27 1D-1 -0.07575 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1PX -0.03420 0.07516 0.47862 0.26839 0.15819 48 1PY -0.00979 -0.00256 -0.02044 -0.01346 -0.02994 49 1PZ 0.05063 -0.04882 -0.24509 -0.12646 -0.07328 50 15 H 1S -0.00712 0.00947 -0.13252 -0.06493 -0.02932 51 16 H 1S -0.04965 0.00456 -0.10340 -0.07275 -0.08003 52 17 C 1S -0.06281 0.05165 -0.02685 0.01731 0.05376 53 1PX 0.01383 -0.01477 0.02162 -0.04499 -0.07768 54 1PY 0.06558 -0.06226 0.09066 -0.06639 -0.14634 55 1PZ -0.01581 0.00296 0.01867 0.00101 -0.01693 56 18 H 1S 0.03998 -0.02931 0.01400 0.04831 0.04684 57 19 H 1S 0.03039 0.00192 -0.05151 0.00951 0.04529 46 47 48 49 50 V V V V V Eigenvalues -- 0.18354 0.19017 0.19393 0.19854 0.20174 1 1 C 1S -0.03463 -0.30266 0.03487 0.00072 -0.00617 2 1PX -0.00341 -0.30849 -0.00481 -0.00011 -0.00337 3 1PY -0.07205 -0.06327 0.16336 -0.00322 -0.01255 4 1PZ 0.00440 -0.29846 0.02635 -0.00653 -0.00442 5 2 C 1S 0.07938 -0.00507 -0.40475 -0.01224 0.03280 6 1PX -0.02776 0.04512 0.11606 -0.03025 0.00288 7 1PY -0.04188 -0.00670 -0.35597 0.00385 0.01326 8 1PZ 0.03921 0.02710 -0.23583 0.01657 0.00900 9 3 C 1S -0.13955 0.04360 0.05092 -0.04858 0.04170 10 1PX -0.10751 -0.02998 0.00305 -0.05707 0.00111 11 1PY 0.10769 -0.04179 -0.07884 -0.01297 0.03741 12 1PZ 0.07845 -0.03028 -0.04471 0.01081 0.01620 13 4 C 1S 0.01859 0.22228 0.07131 0.00798 -0.00355 14 1PX 0.06400 0.27478 0.00742 0.02003 0.00992 15 1PY -0.02651 -0.01680 0.02435 -0.00325 -0.01035 16 1PZ -0.00839 0.21866 0.06913 -0.00025 0.02092 17 5 H 1S 0.04409 0.57728 -0.08236 0.00525 0.01104 18 6 H 1S -0.06752 -0.43774 -0.06658 -0.02172 -0.01628 19 7 H 1S 0.23439 -0.05251 -0.10143 0.02880 -0.01416 20 8 H 1S -0.04888 0.00271 0.68817 -0.00961 -0.03988 21 9 S 1S -0.00869 0.00359 -0.00013 -0.00096 -0.00144 22 1PX -0.02066 0.00460 0.01724 0.00450 -0.00277 23 1PY -0.01243 0.04048 0.06823 -0.00131 -0.00137 24 1PZ -0.03047 -0.00994 0.04114 -0.00201 -0.00248 25 1D 0 0.01325 0.01264 -0.01698 0.00697 0.00129 26 1D+1 0.03613 -0.01041 -0.04766 0.00197 0.00778 27 1D-1 0.00769 0.00819 -0.00988 0.00389 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0.90945 44 1PY 0.00000 0.00000 0.00000 0.94210 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.95702 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 1.12753 47 1PX 0.00000 1.02774 48 1PY 0.00000 0.00000 1.14636 49 1PZ 0.00000 0.00000 0.00000 0.98406 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83029 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 0.84119 52 17 C 1S 0.00000 1.12692 53 1PX 0.00000 0.00000 1.10194 54 1PY 0.00000 0.00000 0.00000 1.04815 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.06700 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 0.83646 57 19 H 1S 0.00000 0.83197 Gross orbital populations: 1 1 1 C 1S 1.18579 2 1PX 0.97899 3 1PY 0.90594 4 1PZ 1.04494 5 2 C 1S 1.13329 6 1PX 1.08891 7 1PY 1.11023 8 1PZ 1.15235 9 3 C 1S 1.14137 10 1PX 0.80005 11 1PY 1.00629 12 1PZ 0.95794 13 4 C 1S 1.19432 14 1PX 0.96316 15 1PY 1.07444 16 1PZ 0.97576 17 5 H 1S 0.83823 18 6 H 1S 0.83537 19 7 H 1S 0.85099 20 8 H 1S 0.78916 21 9 S 1S 1.79464 22 1PX 0.94938 23 1PY 0.80998 24 1PZ 0.78917 25 1D 0 0.05799 26 1D+1 0.05639 27 1D-1 0.07769 28 1D+2 0.10222 29 1D-2 0.11502 30 10 O 1S 1.88867 31 1PX 1.71328 32 1PY 1.47628 33 1PZ 1.66446 34 11 O 1S 1.90085 35 1PX 1.33013 36 1PY 1.51773 37 1PZ 1.77873 38 12 C 1S 1.12079 39 1PX 0.97206 40 1PY 0.98028 41 1PZ 0.99846 42 13 C 1S 1.10013 43 1PX 0.90945 44 1PY 0.94210 45 1PZ 0.95702 46 14 C 1S 1.12753 47 1PX 1.02774 48 1PY 1.14636 49 1PZ 0.98406 50 15 H 1S 0.83029 51 16 H 1S 0.84119 52 17 C 1S 1.12692 53 1PX 1.10194 54 1PY 1.04815 55 1PZ 1.06700 56 18 H 1S 0.83646 57 19 H 1S 0.83197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.115648 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.484779 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.905637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207687 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838234 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835375 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 0.850994 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.789162 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.752482 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.742691 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.527428 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.071585 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 3.908698 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.285686 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.830293 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841191 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.343999 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836457 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 0.831974 Mulliken charges: 1 1 C -0.115648 2 C -0.484779 3 C 0.094363 4 C -0.207687 5 H 0.161766 6 H 0.164625 7 H 0.149006 8 H 0.210838 9 S 1.247518 10 O -0.742691 11 O -0.527428 12 C -0.071585 13 C 0.091302 14 C -0.285686 15 H 0.169707 16 H 0.158809 17 C -0.343999 18 H 0.163543 19 H 0.168026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046118 2 C -0.273942 3 C 0.243369 4 C -0.043062 9 S 1.247518 10 O -0.742691 11 O -0.527428 12 C -0.071585 13 C 0.091302 14 C 0.042830 17 C -0.012429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1941 Y= -1.1379 Z= 3.2355 Tot= 6.2243 N-N= 3.493459772802D+02 E-N=-6.269557139962D+02 KE=-3.420289245231D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181059 -1.007326 2 O -1.084168 -1.007172 3 O -1.056219 -0.888577 4 O -1.005163 -0.978387 5 O -0.989818 -0.972427 6 O -0.903414 -0.882749 7 O -0.849385 -0.841662 8 O -0.792472 -0.763609 9 O -0.761257 -0.679665 10 O -0.703223 -0.703548 11 O -0.657687 -0.592854 12 O -0.624517 -0.592527 13 O -0.606339 -0.588915 14 O -0.580915 -0.500004 15 O -0.571265 -0.536144 16 O -0.550017 -0.531256 17 O -0.524644 -0.417523 18 O -0.514127 -0.494590 19 O -0.503724 -0.447671 20 O -0.495030 -0.445745 21 O -0.481214 -0.428447 22 O -0.459372 -0.384222 23 O -0.456851 -0.428492 24 O -0.438901 -0.418171 25 O -0.408827 -0.278378 26 O -0.392664 -0.295428 27 O -0.370473 -0.366988 28 O -0.356438 -0.375095 29 O -0.288788 -0.253873 30 V -0.048023 -0.320906 31 V -0.033656 -0.299526 32 V 0.007253 -0.223265 33 V 0.033083 -0.144611 34 V 0.035546 -0.250356 35 V 0.077266 -0.131784 36 V 0.102477 -0.119510 37 V 0.104395 -0.209258 38 V 0.110032 -0.211612 39 V 0.114806 -0.220701 40 V 0.122810 -0.207419 41 V 0.128392 -0.209298 42 V 0.144237 -0.230939 43 V 0.169994 -0.210188 44 V 0.175477 -0.246196 45 V 0.179927 -0.249294 46 V 0.183535 -0.188295 47 V 0.190168 -0.256605 48 V 0.193928 -0.266543 49 V 0.198537 -0.229606 50 V 0.201742 -0.260893 51 V 0.214425 -0.228072 52 V 0.220140 -0.257610 53 V 0.271341 -0.093507 54 V 0.284544 -0.118708 55 V 0.296051 -0.103673 56 V 0.299891 -0.118042 57 V 0.323571 -0.051524 Total kinetic energy from orbitals=-3.420289245231D+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 -0.019370096 0.130121112 -0.069248399 2 6 -0.042147436 -0.041010230 -0.058608015 3 6 -0.034694094 0.010650063 0.048898020 4 6 0.082121314 -0.109586036 -0.056480840 5 1 -0.012863883 -0.013322997 0.034146910 6 1 -0.017320964 0.002403636 0.034149407 7 1 0.012003419 -0.006217044 0.015233944 8 1 0.002703985 -0.002558881 -0.002824003 9 16 0.059136227 -0.040108962 0.094494261 10 8 0.005631174 0.010287482 0.004413258 11 8 -0.038688588 0.066053490 -0.100977333 12 6 0.021373273 -0.021531432 0.014927514 13 6 0.005314398 0.019536403 0.003488056 14 6 -0.010928930 -0.024233615 0.030651687 15 1 -0.002153168 -0.000636888 -0.011889814 16 1 0.005723562 0.011441265 0.000006515 17 6 -0.025822460 0.015284282 0.030186533 18 1 0.005053710 -0.002443836 -0.005247111 19 1 0.004928558 -0.004127812 -0.005320589 ------------------------------------------------------------------- Cartesian Forces: Max 0.130121112 RMS 0.040560604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093397876 RMS 0.019565722 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.00792 0.00981 0.01510 0.02187 Eigenvalues --- 0.02312 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.03467 0.04849 0.05013 0.05709 0.06559 Eigenvalues --- 0.07216 0.08487 0.08758 0.09560 0.10299 Eigenvalues --- 0.10774 0.14573 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16121 0.16943 0.19263 0.21970 Eigenvalues --- 0.25000 0.25000 0.26686 0.27922 0.28376 Eigenvalues --- 0.28893 0.29836 0.29846 0.31461 0.31462 Eigenvalues --- 0.31582 0.31582 0.34599 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 0.63507 Eigenvalues --- 0.87694 RFO step: Lambda=-1.22304862D-01 EMin= 5.75111564D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.03640830 RMS(Int)= 0.00159650 Iteration 2 RMS(Cart)= 0.00153519 RMS(Int)= 0.00061582 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00061581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00314 0.00000 -0.01002 -0.01018 2.87398 R2 2.87795 -0.09340 0.00000 -0.14623 -0.14616 2.73179 R3 2.11616 -0.01675 0.00000 -0.02239 -0.02239 2.09376 R4 2.11840 0.00333 0.00000 0.00446 0.00446 2.12286 R5 3.20502 0.07424 0.00000 0.09397 0.09445 3.29947 R6 2.88417 -0.01955 0.00000 -0.02537 -0.02548 2.85869 R7 2.88416 -0.00943 0.00000 -0.01911 -0.01891 2.86525 R8 2.11842 -0.00993 0.00000 -0.01331 -0.01331 2.10511 R9 3.26430 -0.07597 0.00000 -0.14960 -0.14969 3.11461 R10 2.88416 -0.01998 0.00000 -0.02701 -0.02741 2.85675 R11 2.11615 -0.01726 0.00000 -0.02308 -0.02308 2.09307 R12 2.77714 0.00335 0.00000 0.00196 0.00196 2.77910 R13 2.87796 0.04411 0.00000 0.03830 0.03896 2.91692 R14 2.87795 -0.02465 0.00000 -0.03013 -0.03087 2.84708 R15 2.56096 -0.02382 0.00000 -0.02108 -0.02108 2.53987 R16 2.56096 -0.02659 0.00000 -0.02354 -0.02354 2.53742 R17 2.02201 0.00540 0.00000 0.00639 0.00639 2.02840 R18 2.02201 0.00543 0.00000 0.00643 0.00643 2.02844 R19 2.02201 0.00424 0.00000 0.00502 0.00502 2.02703 R20 2.02201 0.00496 0.00000 0.00588 0.00588 2.02789 A1 1.91767 0.01200 0.00000 0.02240 0.02170 1.93937 A2 1.91065 0.01610 0.00000 0.05761 0.05619 1.96684 A3 1.92433 -0.00092 0.00000 0.01831 0.01576 1.94008 A4 1.91765 0.01118 0.00000 0.02066 0.02049 1.93814 A5 1.76193 0.01483 0.00000 0.02721 0.02623 1.78816 A6 1.90352 -0.01826 0.00000 -0.02464 -0.02395 1.87957 A7 1.87646 -0.00426 0.00000 0.00153 0.00147 1.87794 A8 1.91767 0.00637 0.00000 0.01396 0.01372 1.93139 A9 2.07817 -0.00783 0.00000 -0.03437 -0.03434 2.04383 A10 1.91767 0.01681 0.00000 0.03447 0.03424 1.95191 A11 1.73292 0.01752 0.00000 0.03187 0.03133 1.76425 A12 1.90353 -0.02114 0.00000 -0.02305 -0.02238 1.88115 A13 1.88163 -0.01784 0.00000 -0.03736 -0.03718 1.84444 A14 1.91768 0.01373 0.00000 0.03399 0.03336 1.95105 A15 2.09890 -0.00668 0.00000 -0.03466 -0.03501 2.06390 A16 1.91766 0.02134 0.00000 0.03633 0.03601 1.95366 A17 1.92433 -0.00475 0.00000 0.01201 0.00943 1.93376 A18 1.91069 0.01272 0.00000 0.04812 0.04624 1.95693 A19 1.74657 0.02887 0.00000 0.03974 0.03912 1.78569 A20 1.89364 -0.05242 0.00000 -0.07245 -0.07190 1.82174 A21 2.18420 0.00724 0.00000 -0.00094 -0.00042 2.18378 A22 1.86314 0.03541 0.00000 0.06584 0.06575 1.92889 A23 1.91767 0.00882 0.00000 0.01375 0.01305 1.93071 A24 2.18132 -0.00863 0.00000 -0.01351 -0.01320 2.16813 A25 2.18419 -0.00019 0.00000 -0.00024 0.00008 2.18427 A26 1.91766 0.00256 0.00000 0.00511 0.00472 1.92238 A27 2.18133 -0.00364 0.00000 -0.00626 -0.00607 2.17526 A28 2.18420 0.00108 0.00000 0.00115 0.00134 2.18554 A29 2.09836 0.00282 0.00000 0.00585 0.00585 2.10421 A30 2.09241 0.00576 0.00000 0.01194 0.01194 2.10436 A31 2.09241 -0.00858 0.00000 -0.01779 -0.01779 2.07462 A32 2.09836 0.00406 0.00000 0.00842 0.00841 2.10677 A33 2.09241 0.00475 0.00000 0.00986 0.00986 2.10227 A34 2.09241 -0.00881 0.00000 -0.01828 -0.01828 2.07414 D1 3.14105 -0.00077 0.00000 -0.00826 -0.00880 3.13225 D2 1.16324 -0.00715 0.00000 -0.03054 -0.03164 1.13160 D3 -1.03920 0.00253 0.00000 0.00621 0.00541 -1.03380 D4 -1.02650 0.01593 0.00000 0.06525 0.06618 -0.96032 D5 -3.00430 0.00955 0.00000 0.04297 0.04334 -2.96097 D6 1.07643 0.01923 0.00000 0.07973 0.08039 1.15682 D7 0.00091 0.00030 0.00000 0.00641 0.00669 0.00760 D8 2.10837 0.02684 0.00000 0.09734 0.09769 2.20607 D9 -2.10650 -0.02686 0.00000 -0.09137 -0.09138 -2.19787 D10 0.00096 -0.00032 0.00000 -0.00045 -0.00037 0.00059 D11 2.87209 0.02069 0.00000 0.05180 0.05206 2.92415 D12 -1.09807 0.01838 0.00000 0.03551 0.03577 -1.06229 D13 0.86329 0.00332 0.00000 0.01639 0.01668 0.87997 D14 -3.10687 0.00101 0.00000 0.00009 0.00040 -3.10647 D15 -1.33028 0.00453 0.00000 0.02267 0.02300 -1.30727 D16 0.98275 0.00222 0.00000 0.00638 0.00672 0.98947 D17 1.03812 -0.00913 0.00000 -0.01821 -0.01755 1.02056 D18 -2.10348 -0.00505 0.00000 -0.01347 -0.01314 -2.11662 D19 3.14104 -0.00288 0.00000 0.00037 0.00087 -3.14128 D20 -0.00055 0.00120 0.00000 0.00511 0.00528 0.00473 D21 -0.96841 -0.00943 0.00000 -0.01281 -0.01255 -0.98096 D22 2.17318 -0.00535 0.00000 -0.00807 -0.00814 2.16504 D23 3.14108 0.00665 0.00000 0.02525 0.02589 -3.11622 D24 1.02541 -0.00909 0.00000 -0.04324 -0.04419 0.98123 D25 -1.17213 0.00042 0.00000 0.00973 0.01128 -1.16085 D26 2.99539 -0.01532 0.00000 -0.05876 -0.05879 2.93660 D27 1.03811 -0.00736 0.00000 -0.02329 -0.02240 1.01571 D28 -1.07755 -0.02310 0.00000 -0.09178 -0.09248 -1.17003 D29 1.17736 -0.02414 0.00000 -0.04867 -0.04848 1.12888 D30 -3.10779 -0.00398 0.00000 -0.00932 -0.01045 -3.11824 D31 -0.89248 -0.00727 0.00000 -0.02610 -0.02581 -0.91829 D32 -1.03920 0.01424 0.00000 0.03577 0.03506 -1.00414 D33 2.10239 0.00868 0.00000 0.02344 0.02299 2.12538 D34 3.14103 -0.00166 0.00000 -0.01306 -0.01378 3.12726 D35 -0.00057 -0.00722 0.00000 -0.02539 -0.02584 -0.02640 D36 0.94238 0.01649 0.00000 0.03778 0.03747 0.97986 D37 -2.19922 0.01093 0.00000 0.02545 0.02541 -2.17380 D38 -0.05125 0.00281 0.00000 0.00791 0.00780 -0.04344 D39 1.99870 -0.00120 0.00000 -0.00600 -0.00521 1.99349 D40 0.00090 -0.00076 0.00000 -0.00668 -0.00691 -0.00601 D41 -3.14069 -0.00484 0.00000 -0.01143 -0.01135 3.13114 D42 -3.14069 0.00482 0.00000 0.00568 0.00529 -3.13540 D43 0.00091 0.00073 0.00000 0.00093 0.00085 0.00175 D44 2.75547 0.01128 0.00000 0.03882 0.03863 2.79411 D45 -0.38612 0.01123 0.00000 0.03863 0.03844 -0.34768 D46 -0.38613 0.00488 0.00000 0.02464 0.02483 -0.36130 D47 2.75547 0.00483 0.00000 0.02444 0.02463 2.78010 D48 -3.14159 -0.00167 0.00000 -0.00008 0.00011 -3.14149 D49 0.00000 -0.00246 0.00000 -0.00319 -0.00300 -0.00300 D50 0.00000 0.00302 0.00000 0.00537 0.00518 0.00518 D51 3.14159 0.00223 0.00000 0.00226 0.00207 -3.13952 Item Value Threshold Converged? Maximum Force 0.093398 0.000450 NO RMS Force 0.019566 0.000300 NO Maximum Displacement 0.177436 0.001800 NO RMS Displacement 0.036850 0.001200 NO Predicted change in Energy=-6.006972D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805967 0.311895 -0.047164 2 6 0 -0.285984 0.268653 -0.019597 3 6 0 -1.151928 2.677758 -0.010909 4 6 0 -2.288524 1.674535 -0.036064 5 1 0 -2.234432 -0.257199 -0.895781 6 1 0 -2.983406 1.852526 -0.880012 7 1 0 -1.525704 3.726579 0.023848 8 1 0 0.087526 -0.790804 -0.018459 9 16 0 0.082127 0.959827 1.540947 10 8 0 1.508542 0.638110 1.697831 11 8 0 -0.504677 2.386051 1.476530 12 6 0 -0.289877 2.429361 -1.227658 13 6 0 0.217200 1.010688 -1.238042 14 6 0 -0.030802 3.350617 -2.171383 15 1 0 0.813719 3.240198 -2.824637 16 1 0 -0.664937 4.209222 -2.284820 17 6 0 0.997955 0.474293 -2.189705 18 1 0 1.318986 1.059755 -3.029208 19 1 0 1.314003 -0.548921 -2.121049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520847 0.000000 3 C 2.454870 2.560024 0.000000 4 C 1.445604 2.446822 1.516225 0.000000 5 H 1.107972 2.200152 3.250967 2.115097 0.000000 6 H 2.110342 3.244234 2.188758 1.107607 2.238783 7 H 3.426901 3.673696 1.113976 2.190062 4.149518 8 H 2.191366 1.123370 3.683371 3.424006 2.538881 9 S 2.550845 1.746003 2.623439 2.935601 3.575646 10 O 3.759973 2.511252 3.762719 4.300962 4.640933 11 O 2.883942 2.601845 1.648181 2.444648 3.950530 12 C 2.859327 2.475497 1.511725 2.446272 3.333023 13 C 2.449430 1.512752 2.481832 2.857288 2.781220 14 C 4.110638 3.767467 2.525334 3.530743 4.415822 15 H 4.811659 4.231746 3.478099 4.455485 5.024290 16 H 4.636616 4.561023 2.784460 3.757337 4.933727 17 C 3.532539 2.529853 3.771526 4.108490 3.557759 18 H 4.383744 3.501361 4.222971 4.727684 4.348869 19 H 3.843984 2.764866 4.576567 4.719016 3.765339 6 7 8 9 10 6 H 0.000000 7 H 2.540460 0.000000 8 H 4.142474 4.796983 0.000000 9 S 4.006925 3.541415 2.344459 0.000000 10 O 5.319557 4.641929 2.647024 1.470638 0.000000 11 O 3.461508 2.224813 3.560632 1.543568 2.675317 12 C 2.776454 2.185477 3.460355 3.156436 3.873161 13 C 3.328778 3.464989 2.179351 2.782735 3.228890 14 C 3.553841 2.682372 4.669095 4.417015 4.969718 15 H 4.486130 3.717974 4.964974 4.979321 5.263683 16 H 3.592047 2.510739 5.541016 5.074758 5.773939 17 C 4.412036 4.673974 2.672763 3.871983 3.924344 18 H 4.874229 4.952309 3.742416 4.735623 4.749591 19 H 5.076893 5.562771 2.446148 4.147777 4.003840 11 12 13 14 15 11 O 0.000000 12 C 2.713051 0.000000 13 C 3.127560 1.506608 0.000000 14 C 3.802921 1.344042 2.531383 0.000000 15 H 4.579057 2.103740 2.800684 1.073382 0.000000 16 H 4.182988 2.103846 3.479157 1.073405 1.848468 17 C 4.399318 2.531074 1.342743 3.054819 2.843820 18 H 5.038500 2.776660 2.103477 2.793894 2.247548 19 H 4.986404 3.498677 2.101204 4.125219 3.886224 16 17 18 19 16 H 0.000000 17 C 4.089493 0.000000 18 H 3.795946 1.072657 0.000000 19 H 5.155866 1.073111 1.847327 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 -0.220571 -0.547282 1.815205 2 6 0 -0.433251 0.624699 0.869581 3 6 0 0.526425 -1.405170 -0.360206 4 6 0 0.315698 -1.691857 1.113682 5 1 0 0.407805 -0.283129 2.688685 6 1 0 1.239612 -2.056193 1.604023 7 1 0 0.915191 -2.296177 -0.904182 8 1 0 -0.859055 1.510261 1.414034 9 16 0 -1.669734 0.021499 -0.205495 10 8 0 -2.092121 1.239853 -0.912586 11 8 0 -1.028833 -1.214745 -0.871490 12 6 0 1.465730 -0.225917 -0.471467 13 6 0 0.905796 0.968913 0.255667 14 6 0 2.642750 -0.255537 -1.119692 15 1 0 3.112255 0.654871 -1.440431 16 1 0 3.129387 -1.189931 -1.325335 17 6 0 1.504893 2.166603 0.353549 18 1 0 2.457183 2.342095 -0.107904 19 1 0 1.036164 2.966648 0.893722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4832358 1.0345475 0.8844308 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6391970623 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.007668 -0.008279 -0.011177 Ang= -1.82 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) = 0.959289699153E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0028 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 -0.006392079 0.093661235 -0.054472478 2 6 -0.030896836 -0.040285514 -0.031359391 3 6 -0.026117495 0.011075446 0.056455820 4 6 0.054901455 -0.077425732 -0.050139448 5 1 -0.009297191 -0.017785467 0.029059164 6 1 -0.018389412 0.007537554 0.028531680 7 1 0.008353588 -0.003582461 0.010995704 8 1 0.000630057 0.000907101 -0.001656671 9 16 0.049128705 -0.042910064 0.068846096 10 8 -0.002041876 0.010114292 -0.001138699 11 8 -0.035074608 0.059539602 -0.088869954 12 6 0.019297438 -0.016759819 0.011345202 13 6 0.004707901 0.017347408 0.008356904 14 6 -0.006880277 -0.013064912 0.017576849 15 1 -0.002707031 -0.000061866 -0.010646362 16 1 0.006094270 0.009670314 0.000362022 17 6 -0.014177919 0.007727541 0.016427092 18 1 0.004561830 -0.002620643 -0.004659406 19 1 0.004299479 -0.003084013 -0.005014125 ------------------------------------------------------------------- Cartesian Forces: Max 0.093661235 RMS 0.031866532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067587927 RMS 0.014131467 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.28D-02 DEPred=-6.01D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1756D+00 Trust test= 1.05D+00 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.583 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.95078. Iteration 1 RMS(Cart)= 0.06496055 RMS(Int)= 0.01404529 Iteration 2 RMS(Cart)= 0.01576782 RMS(Int)= 0.00351963 Iteration 3 RMS(Cart)= 0.00008456 RMS(Int)= 0.00351847 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00351847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87398 -0.00214 -0.01985 0.00000 -0.02064 2.85334 R2 2.73179 -0.05392 -0.28513 0.00000 -0.28442 2.44738 R3 2.09376 -0.00953 -0.04368 0.00000 -0.04368 2.05008 R4 2.12286 -0.00065 0.00870 0.00000 0.00870 2.13156 R5 3.29947 0.04630 0.18426 0.00000 0.18658 3.48605 R6 2.85869 -0.00781 -0.04970 0.00000 -0.05063 2.80806 R7 2.86525 0.00009 -0.03688 0.00000 -0.03552 2.82973 R8 2.10511 -0.00583 -0.02596 0.00000 -0.02596 2.07915 R9 3.11461 -0.06759 -0.29200 0.00000 -0.29202 2.82259 R10 2.85675 -0.00493 -0.05348 0.00000 -0.05592 2.80083 R11 2.09307 -0.00899 -0.04502 0.00000 -0.04502 2.04806 R12 2.77910 -0.00431 0.00383 0.00000 0.00383 2.78293 R13 2.91692 0.04395 0.07601 0.00000 0.07970 2.99662 R14 2.84708 -0.01036 -0.06023 0.00000 -0.06491 2.78217 R15 2.53987 -0.00816 -0.04113 0.00000 -0.04113 2.49874 R16 2.53742 -0.00869 -0.04592 0.00000 -0.04592 2.49150 R17 2.02840 0.00436 0.01247 0.00000 0.01247 2.04087 R18 2.02844 0.00410 0.01255 0.00000 0.01255 2.04099 R19 2.02703 0.00358 0.00979 0.00000 0.00979 2.03682 R20 2.02789 0.00389 0.01147 0.00000 0.01147 2.03935 A1 1.93937 0.01006 0.04233 0.00000 0.03790 1.97726 A2 1.96684 0.00911 0.10961 0.00000 0.10106 2.06790 A3 1.94008 0.00245 0.03074 0.00000 0.01607 1.95615 A4 1.93814 0.00765 0.03997 0.00000 0.03879 1.97693 A5 1.78816 0.01025 0.05116 0.00000 0.04536 1.83352 A6 1.87957 -0.01108 -0.04672 0.00000 -0.04239 1.83718 A7 1.87794 -0.00282 0.00287 0.00000 0.00288 1.88082 A8 1.93139 0.00588 0.02677 0.00000 0.02510 1.95649 A9 2.04383 -0.00885 -0.06698 0.00000 -0.06686 1.97697 A10 1.95191 0.01197 0.06680 0.00000 0.06475 2.01666 A11 1.76425 0.01398 0.06111 0.00000 0.05774 1.82199 A12 1.88115 -0.01401 -0.04366 0.00000 -0.03971 1.84144 A13 1.84444 -0.01279 -0.07254 0.00000 -0.07114 1.77330 A14 1.95105 0.01095 0.06508 0.00000 0.06080 2.01185 A15 2.06390 -0.00854 -0.06829 0.00000 -0.06965 1.99425 A16 1.95366 0.01265 0.07024 0.00000 0.06816 2.02182 A17 1.93376 0.00081 0.01840 0.00000 0.00366 1.93742 A18 1.95693 0.00868 0.09019 0.00000 0.07923 2.03616 A19 1.78569 0.01642 0.07631 0.00000 0.07285 1.85853 A20 1.82174 -0.03588 -0.14027 0.00000 -0.13674 1.68500 A21 2.18378 0.00543 -0.00082 0.00000 0.00251 2.18629 A22 1.92889 0.02724 0.12826 0.00000 0.12736 2.05624 A23 1.93071 0.00568 0.02545 0.00000 0.02155 1.95227 A24 2.16813 -0.00620 -0.02574 0.00000 -0.02406 2.14407 A25 2.18427 0.00047 0.00016 0.00000 0.00202 2.18630 A26 1.92238 0.00206 0.00921 0.00000 0.00665 1.92903 A27 2.17526 -0.00284 -0.01185 0.00000 -0.01060 2.16466 A28 2.18554 0.00077 0.00262 0.00000 0.00389 2.18943 A29 2.10421 0.00308 0.01142 0.00000 0.01142 2.11563 A30 2.10436 0.00490 0.02330 0.00000 0.02330 2.12765 A31 2.07462 -0.00798 -0.03471 0.00000 -0.03471 2.03991 A32 2.10677 0.00396 0.01641 0.00000 0.01641 2.12318 A33 2.10227 0.00427 0.01923 0.00000 0.01923 2.12150 A34 2.07414 -0.00823 -0.03566 0.00000 -0.03566 2.03847 D1 3.13225 -0.00266 -0.01716 0.00000 -0.02015 3.11209 D2 1.13160 -0.00800 -0.06173 0.00000 -0.06779 1.06381 D3 -1.03380 0.00208 0.01055 0.00000 0.00612 -1.02768 D4 -0.96032 0.01558 0.12911 0.00000 0.13418 -0.82613 D5 -2.96097 0.01024 0.08454 0.00000 0.08655 -2.87442 D6 1.15682 0.02033 0.15682 0.00000 0.16046 1.31728 D7 0.00760 -0.00040 0.01305 0.00000 0.01436 0.02196 D8 2.20607 0.02131 0.19058 0.00000 0.19061 2.39667 D9 -2.19787 -0.02197 -0.17826 0.00000 -0.17644 -2.37431 D10 0.00059 -0.00025 -0.00073 0.00000 -0.00019 0.00040 D11 2.92415 0.01661 0.10155 0.00000 0.10266 3.02681 D12 -1.06229 0.01305 0.06979 0.00000 0.07122 -0.99107 D13 0.87997 0.00434 0.03254 0.00000 0.03418 0.91415 D14 -3.10647 0.00078 0.00078 0.00000 0.00274 -3.10373 D15 -1.30727 0.00544 0.04487 0.00000 0.04680 -1.26048 D16 0.98947 0.00189 0.01311 0.00000 0.01536 1.00483 D17 1.02056 -0.00664 -0.03425 0.00000 -0.03048 0.99009 D18 -2.11662 -0.00398 -0.02564 0.00000 -0.02378 -2.14040 D19 -3.14128 -0.00076 0.00170 0.00000 0.00465 -3.13662 D20 0.00473 0.00190 0.01031 0.00000 0.01135 0.01608 D21 -0.98096 -0.00658 -0.02448 0.00000 -0.02265 -1.00362 D22 2.16504 -0.00392 -0.01588 0.00000 -0.01596 2.14908 D23 -3.11622 0.00685 0.05051 0.00000 0.05396 -3.06226 D24 0.98123 -0.01090 -0.08620 0.00000 -0.09106 0.89017 D25 -1.16085 0.00389 0.02201 0.00000 0.02993 -1.13092 D26 2.93660 -0.01385 -0.11469 0.00000 -0.11508 2.82151 D27 1.01571 -0.00500 -0.04370 0.00000 -0.03896 0.97675 D28 -1.17003 -0.02274 -0.18041 0.00000 -0.18397 -1.35401 D29 1.12888 -0.01883 -0.09457 0.00000 -0.09322 1.03566 D30 -3.11824 -0.00450 -0.02038 0.00000 -0.02657 3.13837 D31 -0.91829 -0.00708 -0.05034 0.00000 -0.04854 -0.96683 D32 -1.00414 0.00999 0.06839 0.00000 0.06427 -0.93987 D33 2.12538 0.00623 0.04485 0.00000 0.04237 2.16775 D34 3.12726 -0.00248 -0.02687 0.00000 -0.03097 3.09628 D35 -0.02640 -0.00623 -0.05040 0.00000 -0.05288 -0.07928 D36 0.97986 0.01266 0.07310 0.00000 0.07132 1.05118 D37 -2.17380 0.00891 0.04957 0.00000 0.04941 -2.12439 D38 -0.04344 0.00303 0.01522 0.00000 0.01449 -0.02896 D39 1.99349 -0.00371 -0.01016 0.00000 -0.00610 1.98739 D40 -0.00601 -0.00055 -0.01348 0.00000 -0.01463 -0.02064 D41 3.13114 -0.00323 -0.02215 0.00000 -0.02149 3.10965 D42 -3.13540 0.00330 0.01032 0.00000 0.00812 -3.12727 D43 0.00175 0.00062 0.00165 0.00000 0.00127 0.00302 D44 2.79411 0.00954 0.07537 0.00000 0.07430 2.86841 D45 -0.34768 0.00963 0.07499 0.00000 0.07393 -0.27375 D46 -0.36130 0.00527 0.04843 0.00000 0.04949 -0.31181 D47 2.78010 0.00536 0.04805 0.00000 0.04912 2.82922 D48 -3.14149 -0.00101 0.00021 0.00000 0.00130 -3.14018 D49 -0.00300 -0.00158 -0.00585 0.00000 -0.00475 -0.00775 D50 0.00518 0.00204 0.01010 0.00000 0.00900 0.01418 D51 -3.13952 0.00147 0.00404 0.00000 0.00294 -3.13658 Item Value Threshold Converged? Maximum Force 0.067588 0.000450 NO RMS Force 0.014131 0.000300 NO Maximum Displacement 0.352286 0.001800 NO RMS Displacement 0.072712 0.001200 NO Predicted change in Energy=-6.836948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.815381 0.376040 -0.136323 2 6 0 -0.312507 0.252136 -0.059585 3 6 0 -1.163353 2.650841 -0.034535 4 6 0 -2.230185 1.602565 -0.107239 5 1 0 -2.346371 -0.216636 -0.873683 6 1 0 -3.020740 1.762592 -0.831120 7 1 0 -1.521573 3.686015 0.068499 8 1 0 0.046785 -0.817071 -0.054430 9 16 0 0.148595 1.008601 1.558499 10 8 0 1.589099 0.761972 1.739760 11 8 0 -0.511039 2.425438 1.290108 12 6 0 -0.280948 2.399576 -1.198557 13 6 0 0.202677 1.009367 -1.229740 14 6 0 -0.011785 3.322082 -2.106824 15 1 0 0.812586 3.206418 -2.794859 16 1 0 -0.601150 4.222556 -2.197913 17 6 0 0.973763 0.488842 -2.163963 18 1 0 1.327100 1.074635 -2.996872 19 1 0 1.288247 -0.542821 -2.126554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509925 0.000000 3 C 2.368590 2.545261 0.000000 4 C 1.295095 2.345937 1.497430 0.000000 5 H 1.084857 2.240336 3.213429 1.977481 0.000000 6 H 1.964220 3.195508 2.207583 1.083785 2.091394 7 H 3.329295 3.642770 1.100238 2.207663 4.098620 8 H 2.213117 1.127972 3.673043 3.322954 2.599787 9 S 2.670161 1.844736 2.637407 2.964130 3.693450 10 O 3.906292 2.667148 3.780468 4.324919 4.824488 11 O 2.817099 2.565995 1.493652 2.363294 3.876982 12 C 2.752730 2.430998 1.482134 2.371861 3.349042 13 C 2.381013 1.485960 2.447242 2.744214 2.850878 14 C 3.976807 3.702187 2.463952 3.446212 4.415139 15 H 4.688823 4.180351 3.439824 4.365100 5.038573 16 H 4.529922 4.518849 2.732502 3.726798 4.950334 17 C 3.450127 2.477685 3.711599 3.966834 3.631227 18 H 4.306503 3.463015 4.178782 4.613346 4.435053 19 H 3.799715 2.732532 4.537219 4.589082 3.858307 6 7 8 9 10 6 H 0.000000 7 H 2.599302 0.000000 8 H 4.082600 4.769973 0.000000 9 S 4.040231 3.489714 2.438234 0.000000 10 O 5.372270 4.584694 2.844508 1.472662 0.000000 11 O 3.352249 2.025477 3.554267 1.585742 2.716594 12 C 2.836762 2.190778 3.429760 3.117800 3.848705 13 C 3.334167 3.438446 2.177506 2.788764 3.286534 14 C 3.621221 2.672815 4.620426 4.337339 4.890113 15 H 4.542608 3.725202 4.927967 4.921688 5.209708 16 H 3.711329 2.504332 5.514724 5.000226 5.681382 17 C 4.399428 4.629525 2.648552 3.848088 3.961350 18 H 4.905862 4.932621 3.725013 4.705810 4.754166 19 H 5.055734 5.531401 2.431078 4.157564 4.091624 11 12 13 14 15 11 O 0.000000 12 C 2.499413 0.000000 13 C 2.977295 1.472259 0.000000 14 C 3.548573 1.322276 2.482724 0.000000 15 H 4.364500 2.096423 2.765613 1.079980 0.000000 16 H 3.924798 2.103449 3.450809 1.080048 1.840524 17 C 4.229142 2.481373 1.318443 3.000303 2.794499 18 H 4.856091 2.752312 2.095553 2.763298 2.202279 19 H 4.870479 3.461394 2.095715 4.077737 3.837925 16 17 18 19 16 H 0.000000 17 C 4.052422 0.000000 18 H 3.777021 1.077840 0.000000 19 H 5.126766 1.079179 1.837151 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 -0.016691 -0.668112 1.783660 2 6 0 -0.388075 0.553817 0.978157 3 6 0 0.553913 -1.361785 -0.408017 4 6 0 0.446454 -1.637139 1.059951 5 1 0 0.553548 -0.532322 2.696515 6 1 0 1.305818 -2.098500 1.532425 7 1 0 0.873671 -2.212486 -1.028167 8 1 0 -0.819612 1.386456 1.604902 9 16 0 -1.704245 -0.018257 -0.180929 10 8 0 -2.203403 1.182603 -0.871949 11 8 0 -0.859174 -1.178047 -0.855702 12 6 0 1.392191 -0.144869 -0.522590 13 6 0 0.863277 0.963484 0.289414 14 6 0 2.500229 -0.102478 -1.242916 15 1 0 2.954924 0.838408 -1.515576 16 1 0 2.993089 -1.000393 -1.585465 17 6 0 1.416393 2.154119 0.410833 18 1 0 2.325373 2.411054 -0.108280 19 1 0 0.975567 2.921232 1.028763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5001807 1.0473233 0.9158519 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 353.7559363592 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999378 -0.021485 -0.018461 -0.021010 Ang= -4.04 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) = 0.413705175232E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0012 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 0.042467832 -0.059776176 -0.028558205 2 6 -0.008247505 -0.046793716 0.012513572 3 6 -0.021215682 0.019803485 0.051750903 4 6 -0.024601198 0.064746699 -0.034423796 5 1 -0.005627136 -0.031892565 0.016728772 6 1 -0.026557522 0.020199053 0.015782748 7 1 -0.001144569 0.004938385 0.001425561 8 1 -0.002936666 0.006772843 0.000201818 9 16 0.030639667 -0.040193724 0.025480228 10 8 -0.015189086 0.008976116 -0.008637707 11 8 -0.011660731 0.040806026 -0.031391331 12 6 0.015621668 -0.005478363 -0.000193949 13 6 0.004907624 0.011373812 0.017741183 14 6 0.002717800 0.011869148 -0.010166383 15 1 -0.003434767 0.001149684 -0.007997384 16 1 0.006453564 0.006073572 0.000895559 17 6 0.011197769 -0.008565673 -0.013213644 18 1 0.003510488 -0.002867666 -0.003593814 19 1 0.003098451 -0.001140938 -0.004344129 ------------------------------------------------------------------- Cartesian Forces: Max 0.064746699 RMS 0.022495825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103977733 RMS 0.014700430 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00554 0.00698 0.00974 0.01345 0.01412 Eigenvalues --- 0.02205 0.02317 0.02671 0.02681 0.02681 Eigenvalues --- 0.02682 0.04841 0.05177 0.05733 0.06611 Eigenvalues --- 0.07693 0.09245 0.10009 0.10169 0.10691 Eigenvalues --- 0.11499 0.13200 0.14408 0.15452 0.16000 Eigenvalues --- 0.16000 0.16000 0.16296 0.18993 0.21244 Eigenvalues --- 0.24941 0.24993 0.26510 0.27516 0.28268 Eigenvalues --- 0.29460 0.29816 0.30461 0.31451 0.31474 Eigenvalues --- 0.31578 0.31636 0.37203 0.37230 0.37230 Eigenvalues --- 0.37230 0.46529 0.53930 0.56011 0.65837 Eigenvalues --- 0.87984 RFO step: Lambda=-6.72860342D-02 EMin= 5.54265512D-03 Quartic linear search produced a step of -0.03002. Iteration 1 RMS(Cart)= 0.07666565 RMS(Int)= 0.00552876 Iteration 2 RMS(Cart)= 0.00585083 RMS(Int)= 0.00187056 Iteration 3 RMS(Cart)= 0.00003935 RMS(Int)= 0.00186999 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00186999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85334 0.00273 0.00062 -0.00118 -0.00005 2.85330 R2 2.44738 0.10398 0.00854 0.16131 0.17163 2.61901 R3 2.05008 0.00881 0.00131 0.00940 0.01071 2.06079 R4 2.13156 -0.00735 -0.00026 -0.01486 -0.01512 2.11644 R5 3.48605 0.00920 -0.00560 0.05444 0.04940 3.53544 R6 2.80806 0.02258 0.00152 0.04047 0.04161 2.84967 R7 2.82973 0.01816 0.00107 0.03560 0.03763 2.86736 R8 2.07915 0.00515 0.00078 0.00533 0.00611 2.08526 R9 2.82259 -0.01821 0.00877 -0.14171 -0.13339 2.68920 R10 2.80083 0.03401 0.00168 0.06673 0.06731 2.86813 R11 2.04806 0.01181 0.00135 0.01574 0.01709 2.06515 R12 2.78293 -0.01742 -0.00011 -0.01517 -0.01528 2.76764 R13 2.99662 0.04176 -0.00239 0.06316 0.06082 3.05744 R14 2.78217 0.03101 0.00195 0.05670 0.05666 2.83883 R15 2.49874 0.02635 0.00123 0.02796 0.02919 2.52793 R16 2.49150 0.03037 0.00138 0.03260 0.03397 2.52547 R17 2.04087 0.00235 -0.00037 0.00725 0.00687 2.04774 R18 2.04099 0.00147 -0.00038 0.00555 0.00517 2.04617 R19 2.03682 0.00237 -0.00029 0.00670 0.00641 2.04323 R20 2.03935 0.00184 -0.00034 0.00604 0.00569 2.04505 A1 1.97726 -0.00166 -0.00114 0.01013 0.00744 1.98470 A2 2.06790 -0.00300 -0.00303 0.03955 0.02722 2.09512 A3 1.95615 0.01511 -0.00048 0.10068 0.09287 2.04902 A4 1.97693 -0.00398 -0.00116 0.01150 0.00983 1.98676 A5 1.83352 0.00649 -0.00136 0.02442 0.02257 1.85609 A6 1.83718 0.00428 0.00127 -0.00110 0.00079 1.83797 A7 1.88082 0.00218 -0.00009 -0.00069 -0.00063 1.88019 A8 1.95649 0.00689 -0.00075 0.03794 0.03575 1.99225 A9 1.97697 -0.01650 0.00201 -0.07453 -0.07185 1.90512 A10 2.01666 -0.00279 -0.00194 0.02028 0.01727 2.03393 A11 1.82199 0.00959 -0.00173 0.04493 0.04198 1.86397 A12 1.84144 0.00140 0.00119 -0.00949 -0.00687 1.83457 A13 1.77330 0.00045 0.00214 -0.02650 -0.02385 1.74945 A14 2.01185 0.00712 -0.00183 0.04506 0.04146 2.05331 A15 1.99425 -0.01662 0.00209 -0.07807 -0.07538 1.91887 A16 2.02182 -0.01206 -0.00205 -0.00880 -0.01156 2.01026 A17 1.93742 0.01852 -0.00011 0.10711 0.09963 2.03705 A18 2.03616 0.00274 -0.00238 0.05240 0.04123 2.07739 A19 1.85853 -0.00554 -0.00219 -0.01037 -0.01369 1.84484 A20 1.68500 0.00444 0.00410 -0.01299 -0.00829 1.67671 A21 2.18629 -0.00645 -0.00008 -0.03359 -0.03324 2.15305 A22 2.05624 0.00893 -0.00382 0.06792 0.06357 2.11982 A23 1.95227 0.00334 -0.00065 0.01391 0.01250 1.96477 A24 2.14407 -0.00300 0.00072 -0.01346 -0.01238 2.13169 A25 2.18630 -0.00027 -0.00006 -0.00033 0.00002 2.18631 A26 1.92903 0.00656 -0.00020 0.01807 0.01776 1.94679 A27 2.16466 -0.00429 0.00032 -0.01320 -0.01285 2.15181 A28 2.18943 -0.00225 -0.00012 -0.00478 -0.00486 2.18458 A29 2.11563 0.00363 -0.00034 0.01619 0.01585 2.13148 A30 2.12765 0.00319 -0.00070 0.01716 0.01646 2.14411 A31 2.03991 -0.00682 0.00104 -0.03335 -0.03231 2.00760 A32 2.12318 0.00367 -0.00049 0.01748 0.01699 2.14017 A33 2.12150 0.00340 -0.00058 0.01704 0.01646 2.13796 A34 2.03847 -0.00707 0.00107 -0.03454 -0.03347 2.00501 D1 3.11209 -0.00493 0.00060 -0.03528 -0.03422 3.07788 D2 1.06381 -0.00952 0.00203 -0.05571 -0.05334 1.01048 D3 -1.02768 0.00420 -0.00018 0.01807 0.01753 -1.01015 D4 -0.82613 0.01397 -0.00403 0.18308 0.17920 -0.64694 D5 -2.87442 0.00938 -0.00260 0.16264 0.16008 -2.71434 D6 1.31728 0.02309 -0.00482 0.23643 0.23094 1.54822 D7 0.02196 -0.00178 -0.00043 -0.00784 -0.00795 0.01401 D8 2.39667 0.00999 -0.00572 0.18063 0.17957 2.57624 D9 -2.37431 -0.01167 0.00530 -0.18699 -0.18642 -2.56073 D10 0.00040 0.00010 0.00001 0.00148 0.00110 0.00150 D11 3.02681 0.00484 -0.00308 0.06800 0.06483 3.09164 D12 -0.99107 -0.00241 -0.00214 0.02018 0.01925 -0.97182 D13 0.91415 0.00490 -0.00103 0.04185 0.04120 0.95535 D14 -3.10373 -0.00235 -0.00008 -0.00596 -0.00439 -3.10811 D15 -1.26048 0.00573 -0.00140 0.04467 0.04377 -1.21671 D16 1.00483 -0.00152 -0.00046 -0.00315 -0.00181 1.00301 D17 0.99009 0.00390 0.00091 -0.00123 0.00061 0.99070 D18 -2.14040 0.00187 0.00071 -0.00945 -0.00832 -2.14872 D19 -3.13662 0.00597 -0.00014 0.03486 0.03589 -3.10073 D20 0.01608 0.00394 -0.00034 0.02664 0.02696 0.04304 D21 -1.00362 0.00173 0.00068 0.00698 0.00766 -0.99596 D22 2.14908 -0.00030 0.00048 -0.00124 -0.00127 2.14781 D23 -3.06226 0.00491 -0.00162 0.05189 0.05018 -3.01208 D24 0.89017 -0.01399 0.00273 -0.16949 -0.16712 0.72305 D25 -1.13092 0.01000 -0.00090 0.05667 0.05599 -1.07492 D26 2.82151 -0.00890 0.00345 -0.16471 -0.16130 2.66021 D27 0.97675 -0.00368 0.00117 -0.01510 -0.01346 0.96329 D28 -1.35401 -0.02258 0.00552 -0.23648 -0.23075 -1.58476 D29 1.03566 -0.00201 0.00280 -0.04711 -0.04475 0.99092 D30 3.13837 -0.00117 0.00080 -0.01833 -0.01956 3.11882 D31 -0.96683 -0.00144 0.00146 -0.02505 -0.02375 -0.99058 D32 -0.93987 -0.00334 -0.00193 0.01256 0.00970 -0.93016 D33 2.16775 -0.00119 -0.00127 0.01603 0.01423 2.18198 D34 3.09628 -0.00603 0.00093 -0.03961 -0.04004 3.05625 D35 -0.07928 -0.00388 0.00159 -0.03614 -0.03551 -0.11479 D36 1.05118 0.00071 -0.00214 0.02151 0.01897 1.07015 D37 -2.12439 0.00286 -0.00148 0.02499 0.02350 -2.10089 D38 -0.02896 0.00241 -0.00043 0.01625 0.01603 -0.01293 D39 1.98739 -0.00412 0.00018 -0.02384 -0.02254 1.96485 D40 -0.02064 0.00052 0.00044 -0.00501 -0.00490 -0.02554 D41 3.10965 0.00257 0.00065 0.00329 0.00417 3.11383 D42 -3.12727 -0.00163 -0.00024 -0.00829 -0.00932 -3.13659 D43 0.00302 0.00042 -0.00004 0.00001 -0.00025 0.00277 D44 2.86841 0.00462 -0.00223 0.06637 0.06394 2.93235 D45 -0.27375 0.00507 -0.00222 0.07025 0.06783 -0.20592 D46 -0.31181 0.00713 -0.00149 0.07055 0.06926 -0.24255 D47 2.82922 0.00757 -0.00147 0.07443 0.07315 2.90237 D48 -3.14018 0.00135 -0.00004 0.00754 0.00774 -3.13244 D49 -0.00775 0.00126 0.00014 0.00524 0.00562 -0.00213 D50 0.01418 -0.00103 -0.00027 -0.00204 -0.00255 0.01163 D51 -3.13658 -0.00112 -0.00009 -0.00435 -0.00467 -3.14125 Item Value Threshold Converged? Maximum Force 0.103978 0.000450 NO RMS Force 0.014700 0.000300 NO Maximum Displacement 0.348821 0.001800 NO RMS Displacement 0.078867 0.001200 NO Predicted change in Energy=-4.917518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832069 0.313683 -0.174193 2 6 0 -0.330422 0.191836 -0.074164 3 6 0 -1.206955 2.680486 -0.032915 4 6 0 -2.288519 1.621886 -0.142053 5 1 0 -2.399254 -0.401224 -0.771229 6 1 0 -3.189667 1.842115 -0.719730 7 1 0 -1.547166 3.718756 0.121689 8 1 0 0.036180 -0.865705 -0.034844 9 16 0 0.159877 1.024635 1.527781 10 8 0 1.607741 0.837600 1.644767 11 8 0 -0.529172 2.450658 1.197087 12 6 0 -0.271466 2.411970 -1.197529 13 6 0 0.211841 0.990036 -1.232970 14 6 0 0.036670 3.355068 -2.094817 15 1 0 0.841421 3.229470 -2.809537 16 1 0 -0.492231 4.297535 -2.161472 17 6 0 1.018663 0.474305 -2.165215 18 1 0 1.407957 1.058861 -2.987289 19 1 0 1.340391 -0.558824 -2.148696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509900 0.000000 3 C 2.452037 2.638824 0.000000 4 C 1.385920 2.425654 1.517343 0.000000 5 H 1.090524 2.262230 3.385797 2.121579 0.000000 6 H 2.115842 3.363846 2.259586 1.092830 2.379070 7 H 3.429758 3.736040 1.103472 2.239650 4.300883 8 H 2.213759 1.119971 3.757773 3.406439 2.586376 9 S 2.714777 1.870875 2.654401 3.023193 3.723932 10 O 3.926245 2.669871 3.759436 4.357600 4.840220 11 O 2.853877 2.599588 1.423065 2.361242 3.937601 12 C 2.808115 2.488859 1.517751 2.409724 3.552925 13 C 2.399173 1.507980 2.512118 2.800203 2.994432 14 C 4.053517 3.771449 2.500620 3.496242 4.668548 15 H 4.753357 4.252375 3.493831 4.415464 5.276230 16 H 4.649250 4.608666 2.767026 3.803131 5.258122 17 C 3.480897 2.504459 3.790424 4.043215 3.793667 18 H 4.355063 3.501427 4.265648 4.698543 4.640865 19 H 3.837243 2.767452 4.632346 4.685201 3.988383 6 7 8 9 10 6 H 0.000000 7 H 2.632030 0.000000 8 H 4.267018 4.852708 0.000000 9 S 4.115704 3.485596 2.455704 0.000000 10 O 5.441969 4.535887 2.862192 1.464574 0.000000 11 O 3.335078 1.949581 3.582672 1.617927 2.714548 12 C 3.011466 2.252874 3.491365 3.088377 3.753493 13 C 3.543968 3.517829 2.215882 2.761457 3.202054 14 C 3.819573 2.748400 4.696638 4.309212 4.773929 15 H 4.747812 3.812720 5.011765 4.913057 5.113621 16 H 3.922228 2.580833 5.608994 4.974707 5.555942 17 C 4.655145 4.726508 2.701736 3.831266 3.872333 18 H 5.185891 5.047132 3.781885 4.684520 4.641639 19 H 5.322394 5.638292 2.502701 4.173421 4.051153 11 12 13 14 15 11 O 0.000000 12 C 2.408754 0.000000 13 C 2.930477 1.502244 0.000000 14 C 3.460457 1.337724 2.523260 0.000000 15 H 4.305590 2.122591 2.810160 1.083616 0.000000 16 H 3.833045 2.129150 3.506763 1.082786 1.827397 17 C 4.196050 2.520991 1.336421 3.044349 2.835048 18 H 4.816489 2.802607 2.124398 2.819486 2.250356 19 H 4.873039 3.511185 2.123946 4.125669 3.877738 16 17 18 19 16 H 0.000000 17 C 4.110950 0.000000 18 H 3.844698 1.081231 0.000000 19 H 5.190655 1.082191 1.823379 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 -0.056341 -0.694575 1.830942 2 6 0 -0.443374 0.536801 1.047542 3 6 0 0.566303 -1.399865 -0.433426 4 6 0 0.464102 -1.712707 1.047794 5 1 0 0.327254 -0.596964 2.847096 6 1 0 1.224324 -2.347820 1.509283 7 1 0 0.857282 -2.234074 -1.094545 8 1 0 -0.923581 1.335744 1.668369 9 16 0 -1.692982 -0.021743 -0.227873 10 8 0 -2.110166 1.192615 -0.932337 11 8 0 -0.758243 -1.161047 -0.895658 12 6 0 1.380622 -0.121514 -0.512612 13 6 0 0.817543 0.975005 0.346065 14 6 0 2.493330 -0.031123 -1.249644 15 1 0 2.968680 0.919390 -1.461285 16 1 0 2.984099 -0.894729 -1.680637 17 6 0 1.350801 2.192170 0.488072 18 1 0 2.251168 2.497772 -0.026716 19 1 0 0.907845 2.950874 1.119972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4246492 1.0557900 0.9254741 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 351.7448540318 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.011780 0.012339 -0.005388 Ang= -2.05 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) = 0.275396545499E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0001 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 0.002069457 0.049879810 -0.023015597 2 6 -0.013456225 -0.016621627 0.004009612 3 6 -0.018139965 -0.006979657 0.005432646 4 6 0.015011742 -0.039099121 -0.035037848 5 1 0.000320498 -0.010297582 0.019512657 6 1 -0.005280498 0.006785644 0.019759470 7 1 -0.003174020 0.003492811 -0.006488767 8 1 -0.002285157 0.006619148 -0.002551292 9 16 0.016023383 -0.030710419 0.010069643 10 8 -0.009983306 0.007197758 -0.005649938 11 8 0.005101243 0.023581458 0.009560766 12 6 0.009059437 -0.003650336 -0.008396206 13 6 0.006082568 0.011911784 0.008123204 14 6 -0.000797428 -0.005154389 0.004340482 15 1 -0.004167448 0.000153759 -0.003492508 16 1 0.005220667 0.001530519 0.002275815 17 6 -0.003042230 0.001984388 0.003395368 18 1 0.000774478 -0.001936814 -0.000189864 19 1 0.000662802 0.001312864 -0.001657643 ------------------------------------------------------------------- Cartesian Forces: Max 0.049879810 RMS 0.013681217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026632189 RMS 0.005353155 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.86D-02 DEPred=-4.92D-02 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 6.69D-01 DXNew= 8.4853D-01 2.0076D+00 Trust test= 7.85D-01 RLast= 6.69D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.00659 0.00965 0.01186 0.01265 Eigenvalues --- 0.01858 0.02315 0.02665 0.02681 0.02682 Eigenvalues --- 0.02683 0.04820 0.05199 0.05549 0.06737 Eigenvalues --- 0.07859 0.09268 0.10546 0.10658 0.11721 Eigenvalues --- 0.11972 0.13884 0.14455 0.15685 0.16000 Eigenvalues --- 0.16000 0.16000 0.17219 0.19255 0.20931 Eigenvalues --- 0.24944 0.24996 0.26455 0.27302 0.28296 Eigenvalues --- 0.29524 0.29556 0.30489 0.31367 0.31480 Eigenvalues --- 0.31577 0.31634 0.37205 0.37229 0.37230 Eigenvalues --- 0.37230 0.50347 0.53920 0.58390 0.65935 Eigenvalues --- 0.87343 RFO step: Lambda=-3.30672269D-02 EMin= 5.52717002D-03 Quartic linear search produced a step of 0.25612. Iteration 1 RMS(Cart)= 0.05613205 RMS(Int)= 0.02043475 Iteration 2 RMS(Cart)= 0.01655079 RMS(Int)= 0.00389804 Iteration 3 RMS(Cart)= 0.00051395 RMS(Int)= 0.00385606 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00385606 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00385606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85330 -0.00644 -0.00001 -0.02825 -0.02699 2.82630 R2 2.61901 -0.02663 0.04396 -0.11290 -0.06574 2.55327 R3 2.06079 -0.00410 0.00274 -0.01282 -0.01008 2.05071 R4 2.11644 -0.00709 -0.00387 -0.01968 -0.02355 2.09289 R5 3.53544 -0.00121 0.01265 -0.00257 0.01004 3.54548 R6 2.84967 0.00062 0.01066 0.00124 0.01108 2.86075 R7 2.86736 0.00224 0.00964 -0.00669 0.00442 2.87179 R8 2.08526 0.00336 0.00157 0.01001 0.01158 2.09684 R9 2.68920 0.01297 -0.03416 0.10624 0.07157 2.76078 R10 2.86813 0.00555 0.01724 0.01184 0.02813 2.89626 R11 2.06515 -0.00472 0.00438 -0.01538 -0.01100 2.05415 R12 2.76764 -0.01124 -0.00391 -0.01078 -0.01469 2.75295 R13 3.05744 0.01533 0.01558 0.02353 0.03820 3.09564 R14 2.83883 -0.00828 0.01451 -0.02684 -0.01467 2.82416 R15 2.52793 -0.00448 0.00748 -0.01201 -0.00453 2.52340 R16 2.52547 -0.00257 0.00870 -0.00913 -0.00043 2.52504 R17 2.04774 -0.00081 0.00176 -0.00294 -0.00118 2.04655 R18 2.04617 -0.00136 0.00133 -0.00417 -0.00285 2.04332 R19 2.04323 -0.00062 0.00164 -0.00240 -0.00076 2.04247 R20 2.04505 -0.00108 0.00146 -0.00351 -0.00205 2.04300 A1 1.98470 0.00754 0.00190 0.03039 0.03083 2.01553 A2 2.09512 -0.00423 0.00697 0.01798 0.00626 2.10138 A3 2.04902 0.00153 0.02379 0.06201 0.06968 2.11870 A4 1.98676 0.00319 0.00252 0.01048 0.01154 1.99829 A5 1.85609 0.00313 0.00578 0.00760 0.01434 1.87043 A6 1.83797 -0.00255 0.00020 0.01162 0.01307 1.85104 A7 1.88019 -0.00444 -0.00016 -0.01725 -0.01770 1.86249 A8 1.99225 0.00098 0.00916 0.00388 0.01157 2.00381 A9 1.90512 -0.00008 -0.01840 -0.01665 -0.03498 1.87013 A10 2.03393 0.00179 0.00442 -0.00873 -0.00634 2.02760 A11 1.86397 0.00341 0.01075 0.01645 0.02742 1.89139 A12 1.83457 -0.00242 -0.00176 0.00055 0.00130 1.83587 A13 1.74945 -0.00102 -0.00611 0.02553 0.01935 1.76880 A14 2.05331 -0.00045 0.01062 -0.01207 -0.00263 2.05068 A15 1.91887 -0.00079 -0.01931 -0.01933 -0.03874 1.88013 A16 2.01026 0.00113 -0.00296 0.00689 0.00105 2.01131 A17 2.03705 0.00475 0.02552 0.07860 0.08600 2.12305 A18 2.07739 -0.00092 0.01056 0.03812 0.02860 2.10599 A19 1.84484 -0.00155 -0.00351 -0.01711 -0.02140 1.82344 A20 1.67671 -0.00089 -0.00212 0.00283 -0.00018 1.67653 A21 2.15305 -0.00231 -0.00851 -0.03672 -0.04600 2.10705 A22 2.11982 -0.00819 0.01628 -0.03631 -0.02054 2.09928 A23 1.96477 -0.00260 0.00320 -0.01257 -0.01028 1.95449 A24 2.13169 0.00180 -0.00317 0.00899 0.00627 2.13795 A25 2.18631 0.00075 0.00000 0.00361 0.00409 2.19040 A26 1.94679 0.00269 0.00455 0.00948 0.01319 1.95999 A27 2.15181 -0.00085 -0.00329 -0.00246 -0.00542 2.14640 A28 2.18458 -0.00184 -0.00124 -0.00706 -0.00797 2.17661 A29 2.13148 0.00189 0.00406 0.00858 0.01263 2.14410 A30 2.14411 0.00087 0.00421 0.00260 0.00680 2.15091 A31 2.00760 -0.00276 -0.00828 -0.01120 -0.01949 1.98811 A32 2.14017 0.00141 0.00435 0.00567 0.01002 2.15019 A33 2.13796 0.00127 0.00422 0.00495 0.00917 2.14713 A34 2.00501 -0.00268 -0.00857 -0.01061 -0.01918 1.98582 D1 3.07788 0.00075 -0.00876 0.01984 0.01175 3.08963 D2 1.01048 0.00233 -0.01366 0.03011 0.01737 1.02784 D3 -1.01015 0.00219 0.00449 0.04027 0.04465 -0.96550 D4 -0.64694 0.00972 0.04590 0.22822 0.27302 -0.37392 D5 -2.71434 0.01131 0.04100 0.23849 0.27863 -2.43571 D6 1.54822 0.01117 0.05915 0.24866 0.30591 1.85413 D7 0.01401 -0.00084 -0.00204 -0.02844 -0.03055 -0.01653 D8 2.57624 0.00692 0.04599 0.18612 0.24026 2.81650 D9 -2.56073 -0.00744 -0.04775 -0.21564 -0.27196 -2.83269 D10 0.00150 0.00032 0.00028 -0.00108 -0.00116 0.00034 D11 3.09164 0.00714 0.01660 0.05661 0.07206 -3.11948 D12 -0.97182 0.00369 0.00493 0.01169 0.01515 -0.95667 D13 0.95535 0.00403 0.01055 0.04939 0.06018 1.01553 D14 -3.10811 0.00058 -0.00112 0.00447 0.00327 -3.10484 D15 -1.21671 0.00572 0.01121 0.06610 0.07768 -1.13903 D16 1.00301 0.00228 -0.00046 0.02118 0.02077 1.02378 D17 0.99070 -0.00444 0.00016 -0.04314 -0.04188 0.94881 D18 -2.14872 -0.00197 -0.00213 -0.02261 -0.02383 -2.17255 D19 -3.10073 -0.00162 0.00919 -0.01852 -0.00887 -3.10961 D20 0.04304 0.00085 0.00691 0.00201 0.00918 0.05222 D21 -0.99596 -0.00673 0.00196 -0.05017 -0.04877 -1.04473 D22 2.14781 -0.00426 -0.00033 -0.02963 -0.03072 2.11709 D23 -3.01208 -0.00105 0.01285 -0.00990 0.00264 -3.00944 D24 0.72305 -0.01101 -0.04280 -0.24358 -0.28561 0.43744 D25 -1.07492 0.00083 0.01434 0.02773 0.04141 -1.03352 D26 2.66021 -0.00913 -0.04131 -0.20594 -0.24684 2.41337 D27 0.96329 0.00033 -0.00345 0.01345 0.01021 0.97350 D28 -1.58476 -0.00963 -0.05910 -0.22023 -0.27803 -1.86280 D29 0.99092 -0.00576 -0.01146 -0.02969 -0.03950 0.95142 D30 3.11882 -0.00288 -0.00501 -0.02091 -0.02540 3.09341 D31 -0.99058 -0.00435 -0.00608 -0.02959 -0.03587 -1.02645 D32 -0.93016 0.00289 0.00249 0.00827 0.00930 -0.92086 D33 2.18198 0.00121 0.00365 0.00958 0.01206 2.19404 D34 3.05625 0.00303 -0.01025 0.02993 0.01908 3.07532 D35 -0.11479 0.00136 -0.00909 0.03125 0.02183 -0.09296 D36 1.07015 0.00521 0.00486 0.01868 0.02379 1.09395 D37 -2.10089 0.00354 0.00602 0.02000 0.02655 -2.07434 D38 -0.01293 0.00122 0.00410 0.00767 0.01182 -0.00111 D39 1.96485 -0.00234 -0.00577 -0.02644 -0.03171 1.93314 D40 -0.02554 0.00050 -0.00126 0.01457 0.01320 -0.01234 D41 3.11383 -0.00203 0.00107 -0.00641 -0.00522 3.10860 D42 -3.13659 0.00222 -0.00239 0.01311 0.01031 -3.12628 D43 0.00277 -0.00031 -0.00006 -0.00787 -0.00811 -0.00533 D44 2.93235 0.00521 0.01638 0.06773 0.08396 3.01631 D45 -0.20592 0.00566 0.01737 0.07609 0.09331 -0.11261 D46 -0.24255 0.00326 0.01774 0.06896 0.08685 -0.15569 D47 2.90237 0.00371 0.01874 0.07732 0.09621 2.99858 D48 -3.13244 -0.00139 0.00198 -0.01208 -0.00990 3.14085 D49 -0.00213 -0.00136 0.00144 -0.01064 -0.00899 -0.01113 D50 0.01163 0.00142 -0.00065 0.01126 0.01040 0.02203 D51 -3.14125 0.00145 -0.00120 0.01270 0.01130 -3.12995 Item Value Threshold Converged? Maximum Force 0.026632 0.000450 NO RMS Force 0.005353 0.000300 NO Maximum Displacement 0.346437 0.001800 NO RMS Displacement 0.069414 0.001200 NO Predicted change in Energy=-2.490200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845509 0.329416 -0.215742 2 6 0 -0.361322 0.181430 -0.105485 3 6 0 -1.239242 2.673808 -0.066371 4 6 0 -2.305125 1.599950 -0.208367 5 1 0 -2.452869 -0.489269 -0.587902 6 1 0 -3.298081 1.849299 -0.573672 7 1 0 -1.605782 3.711888 0.072383 8 1 0 -0.006441 -0.866736 -0.060923 9 16 0 0.158470 0.995884 1.502795 10 8 0 1.607163 0.845897 1.535350 11 8 0 -0.525472 2.450901 1.188696 12 6 0 -0.256154 2.417997 -1.214005 13 6 0 0.226323 1.003660 -1.232577 14 6 0 0.080664 3.363843 -2.094359 15 1 0 0.856641 3.225558 -2.837059 16 1 0 -0.386061 4.338740 -2.124467 17 6 0 1.060669 0.496277 -2.144632 18 1 0 1.481717 1.079855 -2.951075 19 1 0 1.384232 -0.535253 -2.137920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495616 0.000000 3 C 2.426117 2.642768 0.000000 4 C 1.351132 2.408558 1.519684 0.000000 5 H 1.085189 2.248807 3.427819 2.128547 0.000000 6 H 2.132632 3.409624 2.275079 1.087007 2.486661 7 H 3.403174 3.747593 1.109600 2.242361 4.336271 8 H 2.199300 1.107510 3.749037 3.374941 2.530850 9 S 2.722771 1.876190 2.689109 3.059782 3.660026 10 O 3.905639 2.647412 3.742832 4.349154 4.772287 11 O 2.866294 2.617700 1.460941 2.417244 3.939005 12 C 2.807979 2.498421 1.532634 2.424622 3.697263 13 C 2.404381 1.513845 2.509445 2.795138 3.134089 14 C 4.055501 3.778720 2.516156 3.515718 4.851255 15 H 4.749795 4.267511 3.517651 4.421469 5.459992 16 H 4.674173 4.621702 2.781308 3.854247 5.471965 17 C 3.492037 2.505854 3.788192 4.036803 3.967324 18 H 4.372143 3.507327 4.273853 4.704584 4.850536 19 H 3.856637 2.773335 4.633790 4.679062 4.138601 6 7 8 9 10 6 H 0.000000 7 H 2.598172 0.000000 8 H 4.298215 4.851748 0.000000 9 S 4.121623 3.540528 2.437573 0.000000 10 O 5.432882 4.547218 2.843398 1.456800 0.000000 11 O 3.339944 2.000828 3.582968 1.638142 2.691531 12 C 3.160184 2.269459 3.490190 3.094402 3.674561 13 C 3.683841 3.520515 2.219310 2.736225 3.097262 14 C 4.002780 2.767672 4.694704 4.307296 4.673868 15 H 4.927345 3.842512 5.019832 4.928816 5.034286 16 H 4.133055 2.589751 5.612424 4.962684 5.437569 17 C 4.826725 4.729193 2.708943 3.790421 3.736730 18 H 5.393565 5.059796 3.789038 4.647041 4.494272 19 H 5.482427 5.644806 2.521462 4.135418 3.930673 11 12 13 14 15 11 O 0.000000 12 C 2.417972 0.000000 13 C 2.919293 1.494482 0.000000 14 C 3.461115 1.335326 2.516813 0.000000 15 H 4.326319 2.127152 2.812205 1.082989 0.000000 16 H 3.815812 2.129571 3.506172 1.081278 1.814186 17 C 4.177017 2.508604 1.336193 3.030820 2.823129 18 H 4.800654 2.797897 2.129566 2.813096 2.237802 19 H 4.861118 3.502309 2.128063 4.111464 3.861457 16 17 18 19 16 H 0.000000 17 C 4.105844 0.000000 18 H 3.846063 1.080831 0.000000 19 H 5.185550 1.081108 1.810884 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 -0.087486 -0.829972 1.775142 2 6 0 -0.469394 0.444158 1.091324 3 6 0 0.597061 -1.390367 -0.483928 4 6 0 0.469400 -1.771199 0.981715 5 1 0 0.024027 -0.862080 2.854109 6 1 0 1.048332 -2.594090 1.393142 7 1 0 0.930081 -2.195087 -1.171485 8 1 0 -0.971174 1.183764 1.745371 9 16 0 -1.692708 0.001913 -0.260715 10 8 0 -1.999418 1.272438 -0.904112 11 8 0 -0.738034 -1.103163 -1.002951 12 6 0 1.392058 -0.080060 -0.490543 13 6 0 0.785962 0.946601 0.410618 14 6 0 2.509140 0.077678 -1.204924 15 1 0 3.013125 1.031083 -1.304345 16 1 0 2.986176 -0.728609 -1.744832 17 6 0 1.291479 2.164839 0.624538 18 1 0 2.187766 2.526891 0.141027 19 1 0 0.835298 2.883250 1.291305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4055581 1.0706371 0.9344019 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 351.7929336716 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999394 -0.032298 0.012954 -0.000653 Ang= -3.99 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) = -0.199338871456E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9994 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 0.000415188 0.011528931 -0.013356384 2 6 -0.005153586 -0.005619228 0.000963066 3 6 -0.000392285 -0.008749001 0.006436362 4 6 0.004863760 -0.003789638 -0.013523438 5 1 0.001319780 -0.005250084 0.011241476 6 1 0.000352385 0.004547627 0.011558917 7 1 0.000790087 -0.002291321 -0.003933028 8 1 -0.000523139 0.001010860 -0.004139560 9 16 0.005384593 -0.018545445 0.002392991 10 8 -0.001894519 0.005403304 -0.001607388 11 8 -0.009228177 0.018818785 -0.007536981 12 6 0.001172506 -0.000255196 0.001406534 13 6 0.004338687 0.004627799 0.005073119 14 6 -0.000623784 -0.002663902 0.003511050 15 1 -0.002621901 -0.000165218 -0.001946918 16 1 0.002816857 0.000915619 0.001498841 17 6 -0.001841648 0.000604660 0.002367814 18 1 0.000346750 -0.000785964 0.000102000 19 1 0.000478447 0.000657414 -0.000508474 ------------------------------------------------------------------- Cartesian Forces: Max 0.018818785 RMS 0.006057504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010981462 RMS 0.002716422 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.27D-02 DEPred=-2.49D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-01 DXNew= 1.4270D+00 2.5129D+00 Trust test= 9.11D-01 RLast= 8.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00598 0.00962 0.01030 0.01385 Eigenvalues --- 0.01720 0.02291 0.02492 0.02682 0.02682 Eigenvalues --- 0.02684 0.04864 0.05060 0.05322 0.06632 Eigenvalues --- 0.07675 0.08843 0.10522 0.10955 0.12269 Eigenvalues --- 0.14118 0.14478 0.14703 0.15736 0.15999 Eigenvalues --- 0.16000 0.16000 0.18373 0.19739 0.20709 Eigenvalues --- 0.24946 0.24992 0.26367 0.27555 0.28292 Eigenvalues --- 0.29399 0.30034 0.30579 0.31274 0.31523 Eigenvalues --- 0.31607 0.32006 0.37202 0.37229 0.37230 Eigenvalues --- 0.37230 0.50363 0.53896 0.56243 0.66154 Eigenvalues --- 0.86947 RFO step: Lambda=-1.05085234D-02 EMin= 5.06589455D-03 Quartic linear search produced a step of 0.83029. Iteration 1 RMS(Cart)= 0.07816892 RMS(Int)= 0.03296234 Iteration 2 RMS(Cart)= 0.02569710 RMS(Int)= 0.00719919 Iteration 3 RMS(Cart)= 0.00125349 RMS(Int)= 0.00706870 Iteration 4 RMS(Cart)= 0.00000804 RMS(Int)= 0.00706869 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00706869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82630 -0.00184 -0.02241 0.00216 -0.01724 2.80906 R2 2.55327 -0.00134 -0.05458 0.01813 -0.03047 2.52280 R3 2.05071 -0.00063 -0.00837 0.00073 -0.00763 2.04308 R4 2.09289 -0.00129 -0.01955 0.00483 -0.01472 2.07817 R5 3.54548 -0.00177 0.00834 0.00782 0.01570 3.56118 R6 2.86075 -0.00215 0.00920 -0.02160 -0.01409 2.84667 R7 2.87179 -0.00425 0.00367 -0.03434 -0.02850 2.84328 R8 2.09684 -0.00290 0.00961 -0.02128 -0.01166 2.08518 R9 2.76078 -0.00930 0.05943 -0.12302 -0.06390 2.69688 R10 2.89626 -0.00356 0.02335 -0.03603 -0.01455 2.88171 R11 2.05415 -0.00316 -0.00914 -0.01187 -0.02100 2.03314 R12 2.75295 -0.00248 -0.01220 0.00205 -0.01015 2.74281 R13 3.09564 0.01098 0.03172 0.02274 0.05319 3.14883 R14 2.82416 -0.00272 -0.01218 -0.01730 -0.03417 2.78999 R15 2.52340 -0.00348 -0.00376 -0.00978 -0.01355 2.50985 R16 2.52504 -0.00215 -0.00036 -0.00773 -0.00809 2.51695 R17 2.04655 -0.00052 -0.00098 -0.00107 -0.00205 2.04450 R18 2.04332 -0.00043 -0.00236 0.00010 -0.00227 2.04105 R19 2.04247 -0.00037 -0.00063 -0.00069 -0.00132 2.04115 R20 2.04300 -0.00049 -0.00170 -0.00056 -0.00226 2.04074 A1 2.01553 -0.00016 0.02560 -0.01098 0.01063 2.02616 A2 2.10138 -0.00302 0.00520 -0.00852 -0.03577 2.06561 A3 2.11870 0.00413 0.05785 0.04675 0.07258 2.19128 A4 1.99829 0.00099 0.00958 0.00625 0.01321 2.01151 A5 1.87043 -0.00096 0.01191 -0.02874 -0.01546 1.85497 A6 1.85104 0.00171 0.01085 0.03119 0.04505 1.89608 A7 1.86249 0.00090 -0.01470 0.04077 0.02577 1.88825 A8 2.00381 -0.00054 0.00960 -0.02135 -0.01466 1.98915 A9 1.87013 -0.00245 -0.02905 -0.03327 -0.06227 1.80786 A10 2.02760 -0.00048 -0.00526 -0.01114 -0.01866 2.00894 A11 1.89139 0.00131 0.02277 -0.01381 0.00905 1.90044 A12 1.83587 0.00171 0.00108 0.04189 0.04730 1.88318 A13 1.76880 -0.00173 0.01606 -0.00822 0.00771 1.77650 A14 2.05068 -0.00071 -0.00218 -0.02466 -0.02898 2.02170 A15 1.88013 -0.00008 -0.03217 0.01455 -0.01808 1.86205 A16 2.01131 0.00095 0.00087 -0.00050 -0.00326 2.00804 A17 2.12305 0.00388 0.07141 0.03975 0.08093 2.20398 A18 2.10599 -0.00390 0.02374 -0.02802 -0.03523 2.07076 A19 1.82344 0.00167 -0.01777 0.02250 0.00418 1.82762 A20 1.67653 -0.00064 -0.00015 0.00704 0.00427 1.68080 A21 2.10705 -0.00373 -0.03819 -0.03609 -0.07599 2.03106 A22 2.09928 -0.00270 -0.01705 -0.01442 -0.03265 2.06663 A23 1.95449 0.00051 -0.00854 0.00875 -0.00099 1.95349 A24 2.13795 -0.00105 0.00520 -0.01069 -0.00491 2.13304 A25 2.19040 0.00053 0.00340 0.00219 0.00614 2.19654 A26 1.95999 0.00062 0.01096 -0.00381 0.00616 1.96615 A27 2.14640 -0.00093 -0.00450 -0.00291 -0.00698 2.13942 A28 2.17661 0.00030 -0.00662 0.00705 0.00085 2.17745 A29 2.14410 0.00079 0.01048 0.00183 0.01231 2.15641 A30 2.15091 0.00035 0.00565 0.00065 0.00628 2.15719 A31 1.98811 -0.00114 -0.01618 -0.00245 -0.01864 1.96947 A32 2.15019 0.00051 0.00832 0.00048 0.00878 2.15897 A33 2.14713 0.00055 0.00761 0.00135 0.00895 2.15608 A34 1.98582 -0.00106 -0.01593 -0.00195 -0.01790 1.96793 D1 3.08963 0.00164 0.00976 0.00903 0.02139 3.11102 D2 1.02784 0.00058 0.01442 -0.02602 -0.00811 1.01973 D3 -0.96550 0.00300 0.03707 0.01039 0.04968 -0.91581 D4 -0.37392 0.00557 0.22668 0.10716 0.32677 -0.04716 D5 -2.43571 0.00451 0.23135 0.07211 0.29726 -2.13845 D6 1.85413 0.00694 0.25400 0.10852 0.35506 2.20919 D7 -0.01653 -0.00045 -0.02536 0.02409 -0.00140 -0.01794 D8 2.81650 0.00205 0.19948 0.05783 0.27601 3.09250 D9 -2.83269 -0.00298 -0.22580 -0.06387 -0.30890 -3.14159 D10 0.00034 -0.00048 -0.00096 -0.03012 -0.03149 -0.03115 D11 -3.11948 0.00384 0.05983 0.04160 0.09838 -3.02110 D12 -0.95667 0.00009 0.01258 0.01224 0.01966 -0.93701 D13 1.01553 0.00269 0.04997 0.02725 0.07684 1.09237 D14 -3.10484 -0.00106 0.00271 -0.00211 -0.00188 -3.10672 D15 -1.13903 0.00420 0.06450 0.04821 0.11456 -1.02447 D16 1.02378 0.00045 0.01725 0.01885 0.03584 1.05962 D17 0.94881 -0.00287 -0.03477 -0.02225 -0.05691 0.89190 D18 -2.17255 -0.00198 -0.01978 -0.03956 -0.05878 -2.23133 D19 -3.10961 -0.00058 -0.00737 -0.00429 -0.01296 -3.12257 D20 0.05222 0.00031 0.00762 -0.02160 -0.01483 0.03739 D21 -1.04473 -0.00147 -0.04050 0.01106 -0.03033 -1.07506 D22 2.11709 -0.00058 -0.02550 -0.00625 -0.03220 2.08490 D23 -3.00944 -0.00140 0.00219 -0.04901 -0.04946 -3.05890 D24 0.43744 -0.00535 -0.23714 -0.09533 -0.32613 0.11131 D25 -1.03352 -0.00294 0.03438 -0.07503 -0.04450 -1.07802 D26 2.41337 -0.00690 -0.20495 -0.12135 -0.32118 2.09219 D27 0.97350 -0.00159 0.00848 -0.04397 -0.03687 0.93663 D28 -1.86280 -0.00554 -0.23085 -0.09029 -0.31355 -2.17634 D29 0.95142 0.00103 -0.03279 0.06591 0.03747 0.98889 D30 3.09341 0.00017 -0.02109 0.04259 0.02422 3.11763 D31 -1.02645 -0.00157 -0.02978 0.01673 -0.01290 -1.03935 D32 -0.92086 0.00130 0.00772 0.01830 0.02560 -0.89526 D33 2.19404 0.00076 0.01001 0.02828 0.03745 2.23149 D34 3.07532 0.00095 0.01584 0.01503 0.03197 3.10729 D35 -0.09296 0.00041 0.01812 0.02501 0.04382 -0.04914 D36 1.09395 0.00360 0.01976 0.02934 0.05052 1.14447 D37 -2.07434 0.00305 0.02204 0.03931 0.06238 -2.01196 D38 -0.00111 -0.00005 0.00982 -0.03242 -0.02233 -0.02344 D39 1.93314 0.00028 -0.02633 -0.01265 -0.03887 1.89427 D40 -0.01234 0.00072 0.01096 0.00294 0.01398 0.00163 D41 3.10860 -0.00021 -0.00434 0.02047 0.01579 3.12439 D42 -3.12628 0.00131 0.00856 -0.00716 0.00181 -3.12447 D43 -0.00533 0.00039 -0.00673 0.01036 0.00362 -0.00171 D44 3.01631 0.00297 0.06971 0.04113 0.11104 3.12735 D45 -0.11261 0.00305 0.07747 0.03775 0.11542 0.00281 D46 -0.15569 0.00235 0.07211 0.05255 0.12446 -0.03123 D47 2.99858 0.00242 0.07988 0.04917 0.12885 3.12742 D48 3.14085 -0.00038 -0.00822 0.01392 0.00553 -3.13680 D49 -0.01113 -0.00070 -0.00747 -0.00035 -0.00799 -0.01912 D50 0.02203 0.00062 0.00863 -0.00542 0.00339 0.02542 D51 -3.12995 0.00030 0.00939 -0.01969 -0.01013 -3.14008 Item Value Threshold Converged? Maximum Force 0.010981 0.000450 NO RMS Force 0.002716 0.000300 NO Maximum Displacement 0.466360 0.001800 NO RMS Displacement 0.097934 0.001200 NO Predicted change in Energy=-1.111534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883110 0.324432 -0.259551 2 6 0 -0.408416 0.156136 -0.178229 3 6 0 -1.267275 2.637205 -0.121626 4 6 0 -2.332317 1.581503 -0.244115 5 1 0 -2.497241 -0.561612 -0.341115 6 1 0 -3.358203 1.892138 -0.336889 7 1 0 -1.641475 3.670874 -0.026465 8 1 0 -0.055299 -0.885216 -0.161664 9 16 0 0.130357 0.985570 1.425856 10 8 0 1.580912 0.949997 1.390166 11 8 0 -0.581660 2.460163 1.117439 12 6 0 -0.243258 2.400243 -1.226461 13 6 0 0.232389 1.002709 -1.246825 14 6 0 0.133416 3.362407 -2.060943 15 1 0 0.866906 3.221797 -2.843719 16 1 0 -0.248494 4.371905 -2.020631 17 6 0 1.113256 0.512991 -2.117598 18 1 0 1.586684 1.104068 -2.887778 19 1 0 1.446651 -0.514165 -2.115183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486492 0.000000 3 C 2.397331 2.626127 0.000000 4 C 1.335010 2.395288 1.504602 0.000000 5 H 1.081149 2.214697 3.434155 2.151639 0.000000 6 H 2.153969 3.426386 2.230123 1.075892 2.600416 7 H 3.363241 3.727848 1.103428 2.211359 4.329582 8 H 2.194020 1.099718 3.725310 3.358022 2.469818 9 S 2.707720 1.884496 2.660070 3.034584 3.524234 10 O 3.887461 2.654714 3.639279 4.287544 4.681199 11 O 2.855034 2.649021 1.427128 2.385513 3.863671 12 C 2.816561 2.482354 1.524933 2.449389 3.825815 13 C 2.431071 1.506391 2.487296 2.813920 3.273880 14 C 4.067023 3.757441 2.499761 3.542926 5.027533 15 H 4.757650 4.257882 3.508029 4.436613 5.647539 16 H 4.706953 4.603556 2.766464 3.909562 5.676022 17 C 3.530737 2.490779 3.763391 4.064927 4.164895 18 H 4.422090 3.495805 4.259952 4.751365 5.092978 19 H 3.903066 2.764483 4.612027 4.708856 4.324795 6 7 8 9 10 6 H 0.000000 7 H 2.491470 0.000000 8 H 4.318979 4.826198 0.000000 9 S 4.012380 3.529800 2.460595 0.000000 10 O 5.316504 4.449022 2.907469 1.451430 0.000000 11 O 3.185422 1.974220 3.620044 1.666288 2.651736 12 C 3.279084 2.238193 3.458809 3.029137 3.503933 13 C 3.809386 3.481343 2.196497 2.674683 2.962266 14 C 4.162386 2.717442 4.656734 4.219849 4.452541 15 H 5.089571 3.798759 4.991136 4.875704 4.857640 16 H 4.319088 2.531510 5.579463 4.846553 5.166210 17 C 5.006687 4.683333 2.673234 3.707490 3.565682 18 H 5.619609 5.019624 3.753006 4.554379 4.280722 19 H 5.660323 5.604803 2.491941 4.064577 3.801220 11 12 13 14 15 11 O 0.000000 12 C 2.368961 0.000000 13 C 2.894235 1.476399 0.000000 14 C 3.380457 1.328158 2.498151 0.000000 15 H 4.285931 2.126720 2.806605 1.081904 0.000000 16 H 3.689613 2.125603 3.490202 1.080078 1.801205 17 C 4.138802 2.489171 1.331914 3.013713 2.815239 18 H 4.752103 2.790830 2.130051 2.809936 2.237141 19 H 4.838442 3.484163 2.128235 4.093328 3.850231 16 17 18 19 16 H 0.000000 17 C 4.093285 0.000000 18 H 3.846893 1.080131 0.000000 19 H 5.172634 1.079911 1.798663 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 -0.226630 -0.968516 1.719743 2 6 0 -0.477679 0.380334 1.147697 3 6 0 0.537739 -1.380852 -0.514740 4 6 0 0.300956 -1.869966 0.888302 5 1 0 -0.465370 -1.137314 2.760605 6 1 0 0.586898 -2.876462 1.138796 7 1 0 0.896746 -2.146841 -1.223209 8 1 0 -0.940082 1.103023 1.835653 9 16 0 -1.644130 0.127040 -0.310577 10 8 0 -1.733048 1.430740 -0.942328 11 8 0 -0.713949 -1.012705 -1.093047 12 6 0 1.373416 -0.107939 -0.432530 13 6 0 0.791552 0.874061 0.503881 14 6 0 2.495494 0.048380 -1.125717 15 1 0 3.098018 0.946406 -1.093622 16 1 0 2.895292 -0.701160 -1.792740 17 6 0 1.322193 2.063199 0.783820 18 1 0 2.228406 2.436873 0.330135 19 1 0 0.879887 2.766333 1.473875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3792495 1.1205680 0.9693852 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 353.7349732091 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998756 -0.032759 0.024119 0.028836 Ang= -5.72 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) = -0.302246866764E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9991 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 -0.000066822 -0.011193509 0.001970864 2 6 0.002061742 -0.000341558 0.002428212 3 6 0.000796599 0.005769746 -0.007017589 4 6 -0.006918016 0.006196259 -0.001488269 5 1 -0.001456241 -0.001137485 0.000396116 6 1 -0.002776881 0.000146397 0.001289033 7 1 -0.001882387 0.003650314 -0.003151527 8 1 -0.000365929 -0.002564015 -0.002122195 9 16 -0.000060508 -0.012088036 0.002481402 10 8 0.003770241 0.003083259 0.000546255 11 8 0.001278918 0.006643395 0.013842435 12 6 -0.003395858 0.001649909 -0.000587876 13 6 0.001810128 -0.003323082 -0.000946233 14 6 0.002621086 0.005450742 -0.004158192 15 1 0.000035167 -0.000160027 -0.000446041 16 1 -0.000061483 0.000805086 0.000134539 17 6 0.004423762 -0.002522766 -0.002896434 18 1 0.000090520 0.000336849 -0.000218180 19 1 0.000095962 -0.000401478 -0.000056318 ------------------------------------------------------------------- Cartesian Forces: Max 0.013842435 RMS 0.003962534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014114878 RMS 0.003019684 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.03D-02 DEPred=-1.11D-02 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 9.85D-01 DXNew= 2.4000D+00 2.9538D+00 Trust test= 9.26D-01 RLast= 9.85D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00587 0.00932 0.00954 0.01256 Eigenvalues --- 0.01573 0.02211 0.02541 0.02682 0.02682 Eigenvalues --- 0.02684 0.04771 0.05020 0.05396 0.06796 Eigenvalues --- 0.07754 0.08185 0.10674 0.11211 0.12527 Eigenvalues --- 0.14682 0.15046 0.15807 0.15990 0.16000 Eigenvalues --- 0.16000 0.16001 0.18295 0.20589 0.21014 Eigenvalues --- 0.24945 0.24994 0.26354 0.27643 0.28291 Eigenvalues --- 0.29434 0.30150 0.30991 0.31307 0.31534 Eigenvalues --- 0.31606 0.34381 0.37208 0.37229 0.37230 Eigenvalues --- 0.37230 0.50309 0.53915 0.55418 0.68434 Eigenvalues --- 0.87178 RFO step: Lambda=-3.61434930D-03 EMin= 4.42965303D-03 Quartic linear search produced a step of 0.01577. Iteration 1 RMS(Cart)= 0.03089394 RMS(Int)= 0.00074586 Iteration 2 RMS(Cart)= 0.00075682 RMS(Int)= 0.00027241 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00027241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80906 0.00509 -0.00027 0.01497 0.01466 2.82373 R2 2.52280 0.01207 -0.00048 0.01711 0.01696 2.53976 R3 2.04308 0.00173 -0.00012 0.00372 0.00360 2.04667 R4 2.07817 0.00228 -0.00023 0.00633 0.00610 2.08426 R5 3.56118 0.00327 0.00025 0.00407 0.00429 3.56547 R6 2.84667 0.00636 -0.00022 0.01201 0.01157 2.85824 R7 2.84328 0.00772 -0.00045 0.01535 0.01523 2.85851 R8 2.08518 0.00379 -0.00018 0.00820 0.00802 2.09320 R9 2.69688 0.01411 -0.00101 0.06808 0.06711 2.76399 R10 2.88171 0.00538 -0.00023 0.00792 0.00763 2.88934 R11 2.03314 0.00258 -0.00033 0.00340 0.00307 2.03621 R12 2.74281 0.00368 -0.00016 0.00352 0.00336 2.74617 R13 3.14883 0.00956 0.00084 0.01898 0.01985 3.16868 R14 2.78999 0.00987 -0.00054 0.01830 0.01741 2.80740 R15 2.50985 0.00796 -0.00021 0.01120 0.01099 2.52084 R16 2.51695 0.00607 -0.00013 0.00844 0.00831 2.52526 R17 2.04450 0.00037 -0.00003 0.00011 0.00008 2.04458 R18 2.04105 0.00078 -0.00004 0.00135 0.00131 2.04236 R19 2.04115 0.00038 -0.00002 0.00031 0.00029 2.04144 R20 2.04074 0.00041 -0.00004 0.00031 0.00028 2.04101 A1 2.02616 -0.00061 0.00017 -0.00078 -0.00067 2.02549 A2 2.06561 0.00087 -0.00056 -0.00249 -0.00343 2.06218 A3 2.19128 -0.00027 0.00114 0.00346 0.00423 2.19551 A4 2.01151 -0.00064 0.00021 -0.00882 -0.00837 2.00314 A5 1.85497 -0.00094 -0.00024 -0.01554 -0.01606 1.83891 A6 1.89608 0.00102 0.00071 0.02054 0.02137 1.91745 A7 1.88825 0.00025 0.00041 0.02140 0.02189 1.91014 A8 1.98915 -0.00083 -0.00023 -0.01793 -0.01832 1.97083 A9 1.80786 0.00130 -0.00098 0.00126 0.00049 1.80835 A10 2.00894 -0.00024 -0.00029 -0.00587 -0.00615 2.00279 A11 1.90044 -0.00293 0.00014 -0.02557 -0.02555 1.87488 A12 1.88318 0.00074 0.00075 0.01174 0.01277 1.89595 A13 1.77650 0.00178 0.00012 0.02512 0.02537 1.80187 A14 2.02170 -0.00100 -0.00046 -0.01988 -0.02065 2.00105 A15 1.86205 0.00160 -0.00029 0.01515 0.01502 1.87707 A16 2.00804 -0.00023 -0.00005 -0.00096 -0.00168 2.00636 A17 2.20398 -0.00048 0.00128 0.00488 0.00463 2.20861 A18 2.07076 0.00071 -0.00056 -0.00179 -0.00383 2.06693 A19 1.82762 0.00232 0.00007 0.01876 0.01901 1.84663 A20 1.68080 0.00283 0.00007 0.01158 0.01144 1.69224 A21 2.03106 -0.00364 -0.00120 -0.03280 -0.03379 1.99727 A22 2.06663 -0.00309 -0.00051 -0.01951 -0.02024 2.04639 A23 1.95349 -0.00014 -0.00002 0.00016 0.00009 1.95358 A24 2.13304 -0.00015 -0.00008 -0.00159 -0.00173 2.13131 A25 2.19654 0.00029 0.00010 0.00170 0.00174 2.19828 A26 1.96615 0.00057 0.00010 -0.00003 -0.00015 1.96600 A27 2.13942 -0.00087 -0.00011 -0.00266 -0.00275 2.13667 A28 2.17745 0.00030 0.00001 0.00303 0.00306 2.18051 A29 2.15641 -0.00009 0.00019 -0.00001 0.00018 2.15659 A30 2.15719 0.00011 0.00010 0.00053 0.00063 2.15782 A31 1.96947 -0.00002 -0.00029 -0.00048 -0.00078 1.96870 A32 2.15897 -0.00023 0.00014 -0.00138 -0.00124 2.15773 A33 2.15608 0.00014 0.00014 0.00100 0.00114 2.15722 A34 1.96793 0.00009 -0.00028 0.00034 0.00006 1.96798 D1 3.11102 0.00176 0.00034 0.04334 0.04376 -3.12841 D2 1.01973 0.00250 -0.00013 0.03275 0.03260 1.05233 D3 -0.91581 0.00100 0.00078 0.02958 0.03045 -0.88537 D4 -0.04716 0.00087 0.00515 0.05549 0.06063 0.01347 D5 -2.13845 0.00161 0.00469 0.04490 0.04947 -2.08898 D6 2.20919 0.00011 0.00560 0.04173 0.04732 2.25651 D7 -0.01794 -0.00011 -0.00002 -0.02012 -0.02012 -0.03805 D8 3.09250 -0.00029 0.00435 0.06181 0.06664 -3.12404 D9 -3.14159 0.00084 -0.00487 -0.03320 -0.03837 3.10323 D10 -0.03115 0.00066 -0.00050 0.04873 0.04839 0.01724 D11 -3.02110 0.00046 0.00155 0.02433 0.02590 -2.99520 D12 -0.93701 -0.00178 0.00031 -0.00139 -0.00077 -0.93778 D13 1.09237 0.00164 0.00121 0.03184 0.03311 1.12548 D14 -3.10672 -0.00060 -0.00003 0.00612 0.00644 -3.10028 D15 -1.02447 0.00178 0.00181 0.04160 0.04350 -0.98097 D16 1.05962 -0.00045 0.00057 0.01588 0.01683 1.07645 D17 0.89190 -0.00010 -0.00090 -0.01934 -0.02031 0.87159 D18 -2.23133 -0.00023 -0.00093 -0.03930 -0.04031 -2.27164 D19 -3.12257 -0.00075 -0.00020 -0.02821 -0.02836 3.13225 D20 0.03739 -0.00089 -0.00023 -0.04817 -0.04837 -0.01098 D21 -1.07506 -0.00005 -0.00048 -0.01065 -0.01099 -1.08605 D22 2.08490 -0.00019 -0.00051 -0.03060 -0.03100 2.05390 D23 -3.05890 -0.00133 -0.00078 -0.01892 -0.01989 -3.07879 D24 0.11131 -0.00114 -0.00514 -0.09430 -0.09930 0.01201 D25 -1.07802 -0.00118 -0.00070 -0.00787 -0.00862 -1.08664 D26 2.09219 -0.00099 -0.00506 -0.08325 -0.08803 2.00417 D27 0.93663 -0.00042 -0.00058 0.00293 0.00232 0.93896 D28 -2.17634 -0.00023 -0.00494 -0.07246 -0.07708 -2.25343 D29 0.98889 0.00183 0.00059 0.03503 0.03552 1.02441 D30 3.11763 0.00116 0.00038 0.02993 0.02985 -3.13570 D31 -1.03935 0.00158 -0.00020 0.02613 0.02575 -1.01360 D32 -0.89526 0.00051 0.00040 0.00446 0.00474 -0.89052 D33 2.23149 0.00082 0.00059 0.02343 0.02390 2.25540 D34 3.10729 0.00101 0.00050 0.01862 0.01897 3.12626 D35 -0.04914 0.00131 0.00069 0.03759 0.03813 -0.01101 D36 1.14447 -0.00170 0.00080 -0.01163 -0.01081 1.13366 D37 -2.01196 -0.00139 0.00098 0.00733 0.00835 -2.00361 D38 -0.02344 -0.00105 -0.00035 -0.02704 -0.02720 -0.05064 D39 1.89427 0.00215 -0.00061 -0.00853 -0.00926 1.88501 D40 0.00163 0.00017 0.00022 0.00579 0.00593 0.00756 D41 3.12439 0.00030 0.00025 0.02619 0.02645 -3.13234 D42 -3.12447 -0.00014 0.00003 -0.01397 -0.01408 -3.13855 D43 -0.00171 -0.00002 0.00006 0.00642 0.00644 0.00473 D44 3.12735 0.00008 0.00175 0.01043 0.01216 3.13951 D45 0.00281 0.00003 0.00182 0.00773 0.00953 0.01234 D46 -0.03123 0.00043 0.00196 0.03211 0.03410 0.00287 D47 3.12742 0.00038 0.00203 0.02941 0.03146 -3.12430 D48 -3.13680 0.00008 0.00009 0.01279 0.01291 -3.12390 D49 -0.01912 0.00013 -0.00013 0.01067 0.01058 -0.00853 D50 0.02542 -0.00007 0.00005 -0.00958 -0.00956 0.01585 D51 -3.14008 -0.00003 -0.00016 -0.01169 -0.01189 3.13121 Item Value Threshold Converged? Maximum Force 0.014115 0.000450 NO RMS Force 0.003020 0.000300 NO Maximum Displacement 0.146397 0.001800 NO RMS Displacement 0.030840 0.001200 NO Predicted change in Energy=-1.938416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901538 0.315012 -0.246169 2 6 0 -0.417809 0.144943 -0.197055 3 6 0 -1.275400 2.640158 -0.138408 4 6 0 -2.350891 1.581650 -0.243388 5 1 0 -2.517135 -0.575427 -0.280236 6 1 0 -3.381110 1.896984 -0.259419 7 1 0 -1.652521 3.679625 -0.073400 8 1 0 -0.071885 -0.902222 -0.213455 9 16 0 0.125706 0.960741 1.415071 10 8 0 1.578288 0.981728 1.377927 11 8 0 -0.596681 2.449302 1.143086 12 6 0 -0.246928 2.402894 -1.244622 13 6 0 0.232704 0.996972 -1.264098 14 6 0 0.146473 3.376085 -2.067794 15 1 0 0.873377 3.234908 -2.856647 16 1 0 -0.216839 4.392323 -2.010070 17 6 0 1.139176 0.509432 -2.116358 18 1 0 1.627372 1.103598 -2.875072 19 1 0 1.479461 -0.515560 -2.105224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494252 0.000000 3 C 2.410387 2.639129 0.000000 4 C 1.343986 2.408958 1.512660 0.000000 5 H 1.083052 2.221041 3.449929 2.163788 0.000000 6 H 2.166090 3.443065 2.236284 1.077518 2.619104 7 H 3.378236 3.746169 1.107672 2.217682 4.346931 8 H 2.197808 1.102944 3.741996 3.371110 2.467894 9 S 2.699334 1.886767 2.682692 3.044593 3.495495 10 O 3.897613 2.676786 3.632244 4.292670 4.684733 11 O 2.861446 2.671712 1.462639 2.398412 3.855252 12 C 2.844977 2.494983 1.528973 2.470540 3.867076 13 C 2.460943 1.512515 2.498323 2.838778 3.316932 14 C 4.108873 3.776024 2.507159 3.575651 5.089658 15 H 4.800057 4.276503 3.515650 4.467470 5.714204 16 H 4.751212 4.622515 2.773761 3.946546 5.741274 17 C 3.575101 2.498154 3.779214 4.103441 4.232832 18 H 4.470593 3.503363 4.275095 4.793837 5.170033 19 H 3.946782 2.770741 4.627762 4.747243 4.393967 6 7 8 9 10 6 H 0.000000 7 H 2.490067 0.000000 8 H 4.334586 4.848850 0.000000 9 S 3.997278 3.573509 2.482291 0.000000 10 O 5.302285 4.452317 2.967294 1.453208 0.000000 11 O 3.166247 2.026902 3.653536 1.676792 2.634277 12 C 3.324104 2.231030 3.466660 3.048381 3.496983 13 C 3.857338 3.488332 2.191703 2.681550 2.964984 14 C 4.231052 2.702984 4.667993 4.238475 4.433513 15 H 5.161036 3.784758 4.999583 4.896777 4.848231 16 H 4.393644 2.513923 5.592945 4.860523 5.131585 17 C 5.080010 4.692267 2.660915 3.701593 3.553296 18 H 5.705786 5.024239 3.740987 4.547608 4.255028 19 H 5.731711 5.615798 2.476887 4.050259 3.792622 11 12 13 14 15 11 O 0.000000 12 C 2.413634 0.000000 13 C 2.931157 1.485612 0.000000 14 C 3.423589 1.333971 2.512677 0.000000 15 H 4.333141 2.132125 2.820467 1.081947 0.000000 16 H 3.723171 2.131817 3.505278 1.080771 1.801353 17 C 4.171363 2.503279 1.336312 3.034060 2.836706 18 H 4.785700 2.803487 2.133472 2.830011 2.260826 19 H 4.863362 3.498346 2.132990 4.113777 3.872723 16 17 18 19 16 H 0.000000 17 C 4.114234 0.000000 18 H 3.868470 1.080285 0.000000 19 H 5.193631 1.080058 1.798948 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 -0.302135 -0.998878 1.708195 2 6 0 -0.475588 0.379957 1.159091 3 6 0 0.519886 -1.393241 -0.523110 4 6 0 0.228390 -1.905627 0.869954 5 1 0 -0.608446 -1.184153 2.730373 6 1 0 0.412540 -2.945718 1.082896 7 1 0 0.898347 -2.158425 -1.228942 8 1 0 -0.900292 1.109878 1.868546 9 16 0 -1.637055 0.188310 -0.315410 10 8 0 -1.652842 1.481816 -0.977533 11 8 0 -0.754563 -0.990630 -1.117245 12 6 0 1.391841 -0.142295 -0.410910 13 6 0 0.818703 0.850679 0.533844 14 6 0 2.523121 -0.001913 -1.103713 15 1 0 3.156575 0.873160 -1.043776 16 1 0 2.898229 -0.743939 -1.794189 17 6 0 1.361990 2.037796 0.819015 18 1 0 2.276516 2.400008 0.372404 19 1 0 0.921397 2.747863 1.503273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3600436 1.1154756 0.9620256 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 352.5438122212 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.005682 0.007383 0.014897 Ang= -2.01 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) = -0.317716227252E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9991 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 0.002286817 0.000172451 0.000610973 2 6 -0.000643417 0.003056201 -0.001443039 3 6 0.005360460 -0.000701182 0.002534024 4 6 0.002768893 -0.000644574 0.003939716 5 1 -0.000732107 0.000684331 -0.000232978 6 1 -0.001133760 -0.000688708 -0.001021451 7 1 0.000693727 -0.000452413 0.000475882 8 1 -0.000904887 -0.000539388 -0.000340819 9 16 -0.000785398 -0.007174443 0.000650410 10 8 0.002127874 0.001780612 -0.000156948 11 8 -0.007226110 0.006001559 -0.008055959 12 6 -0.000653777 -0.000057216 0.001851524 13 6 0.000045538 -0.000782874 -0.001034363 14 6 -0.000123089 -0.001034842 0.000752357 15 1 0.000030934 -0.000396767 0.000124638 16 1 -0.000328226 0.000004100 0.000126844 17 6 -0.000307579 0.000557802 0.001161318 18 1 -0.000237200 0.000299827 -0.000007297 19 1 -0.000238694 -0.000084474 0.000065169 ------------------------------------------------------------------- Cartesian Forces: Max 0.008055959 RMS 0.002315290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008561338 RMS 0.001241993 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.55D-03 DEPred=-1.94D-03 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 4.0363D+00 8.3608D-01 Trust test= 7.98D-01 RLast= 2.79D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00454 0.00590 0.00942 0.00958 0.01304 Eigenvalues --- 0.01592 0.02155 0.02560 0.02682 0.02682 Eigenvalues --- 0.02685 0.04815 0.04995 0.05401 0.06780 Eigenvalues --- 0.07560 0.07954 0.10421 0.11022 0.12414 Eigenvalues --- 0.14212 0.15123 0.15873 0.15977 0.15999 Eigenvalues --- 0.16000 0.16001 0.18272 0.20628 0.23629 Eigenvalues --- 0.24993 0.25036 0.26423 0.27617 0.28249 Eigenvalues --- 0.29421 0.30170 0.31225 0.31316 0.31593 Eigenvalues --- 0.31625 0.37201 0.37228 0.37229 0.37230 Eigenvalues --- 0.39104 0.50134 0.53952 0.54454 0.70306 Eigenvalues --- 0.86621 RFO step: Lambda=-5.49826383D-04 EMin= 4.53610118D-03 Quartic linear search produced a step of -0.11656. Iteration 1 RMS(Cart)= 0.01009581 RMS(Int)= 0.00009140 Iteration 2 RMS(Cart)= 0.00008908 RMS(Int)= 0.00003313 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82373 -0.00237 -0.00171 -0.00383 -0.00551 2.81822 R2 2.53976 -0.00144 -0.00198 0.00130 -0.00066 2.53910 R3 2.04667 -0.00014 -0.00042 0.00030 -0.00012 2.04655 R4 2.08426 0.00023 -0.00071 0.00147 0.00076 2.08502 R5 3.56547 -0.00136 -0.00050 0.00298 0.00250 3.56797 R6 2.85824 -0.00146 -0.00135 -0.00124 -0.00260 2.85564 R7 2.85851 -0.00072 -0.00177 0.00534 0.00353 2.86204 R8 2.09320 -0.00063 -0.00093 0.00233 0.00139 2.09459 R9 2.76399 -0.00856 -0.00782 -0.01529 -0.02314 2.74084 R10 2.88934 -0.00242 -0.00089 0.00000 -0.00087 2.88847 R11 2.03621 0.00090 -0.00036 0.00397 0.00361 2.03983 R12 2.74617 0.00216 -0.00039 0.00257 0.00218 2.74835 R13 3.16868 0.00488 -0.00231 0.01501 0.01266 3.18134 R14 2.80740 -0.00114 -0.00203 0.00095 -0.00106 2.80634 R15 2.52084 -0.00178 -0.00128 0.00097 -0.00031 2.52053 R16 2.52526 -0.00159 -0.00097 0.00045 -0.00052 2.52474 R17 2.04458 -0.00002 -0.00001 0.00030 0.00029 2.04487 R18 2.04236 0.00012 -0.00015 0.00085 0.00070 2.04306 R19 2.04144 0.00006 -0.00003 0.00050 0.00046 2.04191 R20 2.04101 0.00001 -0.00003 0.00033 0.00029 2.04131 A1 2.02549 0.00000 0.00008 0.00050 0.00060 2.02609 A2 2.06218 0.00102 0.00040 0.00524 0.00558 2.06776 A3 2.19551 -0.00102 -0.00049 -0.00574 -0.00629 2.18922 A4 2.00314 -0.00021 0.00098 -0.00720 -0.00625 1.99689 A5 1.83891 -0.00113 0.00187 -0.00944 -0.00754 1.83136 A6 1.91745 0.00053 -0.00249 0.00859 0.00612 1.92357 A7 1.91014 0.00056 -0.00255 0.01076 0.00817 1.91832 A8 1.97083 -0.00012 0.00214 -0.00194 0.00021 1.97104 A9 1.80835 0.00036 -0.00006 -0.00052 -0.00059 1.80776 A10 2.00279 0.00069 0.00072 0.00173 0.00245 2.00524 A11 1.87488 -0.00101 0.00298 -0.01681 -0.01382 1.86106 A12 1.89595 -0.00022 -0.00149 0.00751 0.00596 1.90191 A13 1.80187 -0.00084 -0.00296 0.00467 0.00170 1.80356 A14 2.00105 0.00019 0.00241 -0.00500 -0.00259 1.99845 A15 1.87707 0.00112 -0.00175 0.00685 0.00513 1.88220 A16 2.00636 0.00062 0.00020 0.00133 0.00147 2.00783 A17 2.20861 -0.00131 -0.00054 -0.00578 -0.00636 2.20226 A18 2.06693 0.00074 0.00045 0.00556 0.00597 2.07290 A19 1.84663 0.00132 -0.00222 0.00890 0.00665 1.85328 A20 1.69224 -0.00136 -0.00133 0.00000 -0.00132 1.69092 A21 1.99727 -0.00125 0.00394 -0.02134 -0.01740 1.97987 A22 2.04639 0.00047 0.00236 -0.00248 -0.00018 2.04621 A23 1.95358 0.00082 -0.00001 0.00432 0.00433 1.95791 A24 2.13131 -0.00004 0.00020 -0.00114 -0.00093 2.13038 A25 2.19828 -0.00078 -0.00020 -0.00319 -0.00339 2.19489 A26 1.96600 -0.00028 0.00002 -0.00214 -0.00215 1.96385 A27 2.13667 0.00043 0.00032 0.00142 0.00173 2.13840 A28 2.18051 -0.00015 -0.00036 0.00069 0.00033 2.18084 A29 2.15659 -0.00037 -0.00002 -0.00138 -0.00140 2.15519 A30 2.15782 -0.00011 -0.00007 0.00018 0.00010 2.15792 A31 1.96870 0.00048 0.00009 0.00124 0.00133 1.97003 A32 2.15773 -0.00035 0.00014 -0.00158 -0.00145 2.15628 A33 2.15722 -0.00004 -0.00013 0.00075 0.00061 2.15782 A34 1.96798 0.00039 -0.00001 0.00100 0.00098 1.96896 D1 -3.12841 0.00036 -0.00510 0.00298 -0.00214 -3.13055 D2 1.05233 0.00056 -0.00380 0.00035 -0.00346 1.04887 D3 -0.88537 0.00048 -0.00355 0.00187 -0.00168 -0.88705 D4 0.01347 -0.00019 -0.00707 0.01965 0.01264 0.02611 D5 -2.08898 0.00002 -0.00577 0.01703 0.01132 -2.07766 D6 2.25651 -0.00006 -0.00552 0.01855 0.01310 2.26961 D7 -0.03805 0.00008 0.00234 0.00613 0.00846 -0.02959 D8 -3.12404 -0.00111 -0.00777 -0.01810 -0.02578 3.13336 D9 3.10323 0.00067 0.00447 -0.01199 -0.00748 3.09575 D10 0.01724 -0.00052 -0.00564 -0.03622 -0.04172 -0.02448 D11 -2.99520 0.00075 -0.00302 0.02195 0.01891 -2.97629 D12 -0.93778 -0.00074 0.00009 0.00150 0.00153 -0.93625 D13 1.12548 0.00137 -0.00386 0.03025 0.02641 1.15189 D14 -3.10028 -0.00012 -0.00075 0.00980 0.00903 -3.09125 D15 -0.98097 0.00104 -0.00507 0.02751 0.02245 -0.95852 D16 1.07645 -0.00046 -0.00196 0.00707 0.00508 1.08153 D17 0.87159 -0.00043 0.00237 -0.00280 -0.00045 0.87114 D18 -2.27164 -0.00039 0.00470 -0.01718 -0.01249 -2.28413 D19 3.13225 -0.00037 0.00331 -0.00690 -0.00359 3.12867 D20 -0.01098 -0.00032 0.00564 -0.02127 -0.01563 -0.02661 D21 -1.08605 0.00046 0.00128 0.00469 0.00595 -1.08011 D22 2.05390 0.00051 0.00361 -0.00968 -0.00609 2.04781 D23 -3.07879 -0.00038 0.00232 -0.01518 -0.01289 -3.09168 D24 0.01201 0.00064 0.01157 0.00658 0.01824 0.03025 D25 -1.08664 -0.00169 0.00100 -0.01934 -0.01836 -1.10500 D26 2.00417 -0.00067 0.01026 0.00242 0.01277 2.01693 D27 0.93896 -0.00102 -0.00027 -0.01634 -0.01663 0.92232 D28 -2.25343 0.00000 0.00899 0.00543 0.01449 -2.23894 D29 1.02441 0.00035 -0.00414 0.01815 0.01398 1.03839 D30 -3.13570 0.00024 -0.00348 0.01463 0.01121 -3.12449 D31 -1.01360 0.00055 -0.00300 0.01451 0.01153 -1.00206 D32 -0.89052 0.00107 -0.00055 0.01414 0.01361 -0.87691 D33 2.25540 0.00084 -0.00279 0.01576 0.01298 2.26838 D34 3.12626 0.00015 -0.00221 0.00928 0.00712 3.13338 D35 -0.01101 -0.00007 -0.00444 0.01091 0.00650 -0.00451 D36 1.13366 0.00036 0.00126 0.00189 0.00316 1.13682 D37 -2.00361 0.00013 -0.00097 0.00351 0.00254 -2.00108 D38 -0.05064 -0.00017 0.00317 -0.01366 -0.01054 -0.06119 D39 1.88501 0.00022 0.00108 -0.01001 -0.00890 1.87610 D40 0.00756 0.00015 -0.00069 -0.00367 -0.00437 0.00320 D41 -3.13234 0.00010 -0.00308 0.01113 0.00802 -3.12433 D42 -3.13855 0.00039 0.00164 -0.00537 -0.00371 3.14093 D43 0.00473 0.00034 -0.00075 0.00943 0.00868 0.01341 D44 3.13951 0.00012 -0.00142 0.00619 0.00478 -3.13890 D45 0.01234 -0.00001 -0.00111 0.00245 0.00135 0.01369 D46 0.00287 -0.00014 -0.00397 0.00803 0.00405 0.00692 D47 -3.12430 -0.00027 -0.00367 0.00429 0.00062 -3.12368 D48 -3.12390 -0.00012 -0.00150 0.00510 0.00359 -3.12030 D49 -0.00853 0.00010 -0.00123 0.01306 0.01183 0.00329 D50 0.01585 -0.00006 0.00111 -0.01109 -0.00998 0.00588 D51 3.13121 0.00015 0.00139 -0.00313 -0.00174 3.12947 Item Value Threshold Converged? Maximum Force 0.008561 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.057437 0.001800 NO RMS Displacement 0.010100 0.001200 NO Predicted change in Energy=-3.063688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901311 0.312464 -0.241772 2 6 0 -0.420228 0.141917 -0.204387 3 6 0 -1.274263 2.640091 -0.138099 4 6 0 -2.350747 1.578641 -0.229217 5 1 0 -2.522807 -0.574216 -0.261968 6 1 0 -3.384408 1.888226 -0.258733 7 1 0 -1.649618 3.681267 -0.077828 8 1 0 -0.081350 -0.907860 -0.226830 9 16 0 0.122881 0.958578 1.408989 10 8 0 1.575659 1.012122 1.367259 11 8 0 -0.610236 2.449489 1.137196 12 6 0 -0.245103 2.400172 -1.242461 13 6 0 0.230450 0.993586 -1.269668 14 6 0 0.154080 3.373885 -2.061957 15 1 0 0.878806 3.229283 -2.852398 16 1 0 -0.203929 4.392217 -2.001178 17 6 0 1.142636 0.510279 -2.117795 18 1 0 1.632079 1.108481 -2.872875 19 1 0 1.481229 -0.515479 -2.111610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491338 0.000000 3 C 2.412838 2.640955 0.000000 4 C 1.343635 2.406594 1.514529 0.000000 5 H 1.082989 2.221936 3.450504 2.159970 0.000000 6 H 2.163998 3.440771 2.243338 1.079429 2.608828 7 H 3.382168 3.748922 1.108409 2.221607 4.348046 8 H 2.191272 1.103347 3.744179 3.366431 2.464400 9 S 2.690693 1.888090 2.678241 3.031011 3.484425 10 O 3.894589 2.685311 3.610878 4.276254 4.687032 11 O 2.852245 2.675974 1.450392 2.377991 3.841663 12 C 2.846565 2.491583 1.528512 2.476957 3.872504 13 C 2.462702 1.511140 2.501117 2.843836 3.324738 14 C 4.112178 3.771739 2.505962 3.585526 5.098351 15 H 4.801276 4.269810 3.514296 4.476128 5.722579 16 H 4.756154 4.619556 2.772476 3.957889 5.750435 17 C 3.581091 2.497872 3.781098 4.112403 4.249200 18 H 4.476739 3.502433 4.274536 4.803425 5.187618 19 H 3.952640 2.772221 4.630886 4.755291 4.411002 6 7 8 9 10 6 H 0.000000 7 H 2.501443 0.000000 8 H 4.327737 4.851985 0.000000 9 S 3.993321 3.572872 2.490222 0.000000 10 O 5.292794 4.428885 2.995519 1.454363 0.000000 11 O 3.155894 2.018384 3.662251 1.683492 2.626231 12 C 3.329421 2.229403 3.464304 3.040361 3.471671 13 C 3.858700 3.489809 2.190942 2.681044 2.960290 14 C 4.240247 2.698996 4.664382 4.228728 4.399811 15 H 5.167255 3.780934 4.993141 4.887427 4.817356 16 H 4.406987 2.508933 5.590542 4.850352 5.092970 17 C 5.084189 4.691836 2.661767 3.698524 3.547528 18 H 5.710244 5.020065 3.742061 4.542522 4.241604 19 H 5.734577 5.617041 2.479519 4.051243 3.800660 11 12 13 14 15 11 O 0.000000 12 C 2.408012 0.000000 13 C 2.935881 1.485051 0.000000 14 C 3.416616 1.333805 2.509856 0.000000 15 H 4.329225 2.131313 2.814914 1.082098 0.000000 16 H 3.713309 2.132039 3.503496 1.081141 1.802584 17 C 4.174693 2.502744 1.336035 3.029951 2.828822 18 H 4.786120 2.801879 2.132613 2.823850 2.250698 19 H 4.870318 3.498094 2.133212 4.109859 3.864572 16 17 18 19 16 H 0.000000 17 C 4.110509 0.000000 18 H 3.861827 1.080531 0.000000 19 H 5.190129 1.080214 1.799868 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 -0.341575 -0.994487 1.704032 2 6 0 -0.466421 0.390221 1.164506 3 6 0 0.483186 -1.402394 -0.526476 4 6 0 0.159266 -1.913815 0.861804 5 1 0 -0.667639 -1.184453 2.719148 6 1 0 0.325619 -2.957157 1.083011 7 1 0 0.849328 -2.173119 -1.233933 8 1 0 -0.870120 1.124610 1.882192 9 16 0 -1.627613 0.232589 -0.315923 10 8 0 -1.590034 1.515970 -0.999074 11 8 0 -0.772073 -0.976915 -1.115483 12 6 0 1.384159 -0.173572 -0.405677 13 6 0 0.840293 0.829069 0.545268 14 6 0 2.518103 -0.056207 -1.098088 15 1 0 3.173977 0.801657 -1.028553 16 1 0 2.874395 -0.802238 -1.794765 17 6 0 1.410973 2.003327 0.828875 18 1 0 2.334571 2.341825 0.381738 19 1 0 0.990624 2.722179 1.516931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569945 1.1203168 0.9663665 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 352.7375159670 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.000793 0.002382 0.013150 Ang= -1.53 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) = -0.321558629988E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9991 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 0.000246244 0.000703062 0.001688133 2 6 0.000766838 0.001847501 -0.000307205 3 6 0.001893438 -0.001122497 0.000218240 4 6 0.001056055 0.000295030 -0.000744308 5 1 -0.000419064 0.000270721 -0.000700107 6 1 -0.000041331 -0.000394613 0.000193963 7 1 0.000217909 -0.000531096 0.000041899 8 1 -0.000319813 -0.000274025 0.000055769 9 16 0.000125569 -0.005954654 -0.000214007 10 8 0.001043029 0.001203123 -0.000052048 11 8 -0.002680734 0.004751652 -0.001822543 12 6 -0.001062756 0.000013825 0.000580635 13 6 0.000355273 -0.000312756 -0.000244746 14 6 -0.000297544 -0.000593664 0.000330708 15 1 0.000136739 -0.000187692 0.000242740 16 1 -0.000196621 -0.000157724 0.000088281 17 6 -0.000570316 0.000169030 0.000391865 18 1 -0.000101369 0.000185822 0.000102235 19 1 -0.000151546 0.000088957 0.000150497 ------------------------------------------------------------------- Cartesian Forces: Max 0.005954654 RMS 0.001255448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891338 RMS 0.000614490 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -3.84D-04 DEPred=-3.06D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 4.0363D+00 3.0027D-01 Trust test= 1.25D+00 RLast= 1.00D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.00593 0.00905 0.00994 0.01317 Eigenvalues --- 0.01640 0.02038 0.02467 0.02681 0.02683 Eigenvalues --- 0.02698 0.04628 0.04835 0.05276 0.06767 Eigenvalues --- 0.07634 0.08086 0.09288 0.10987 0.12011 Eigenvalues --- 0.13702 0.15115 0.15888 0.15998 0.16000 Eigenvalues --- 0.16001 0.16010 0.18242 0.20669 0.24238 Eigenvalues --- 0.24995 0.25055 0.26687 0.27862 0.28136 Eigenvalues --- 0.29410 0.30064 0.31166 0.31311 0.31563 Eigenvalues --- 0.31692 0.36588 0.37210 0.37229 0.37231 Eigenvalues --- 0.37235 0.49128 0.51222 0.53957 0.70008 Eigenvalues --- 0.86067 RFO step: Lambda=-2.90565256D-04 EMin= 5.02295822D-03 Quartic linear search produced a step of 0.34790. Iteration 1 RMS(Cart)= 0.01264734 RMS(Int)= 0.00023329 Iteration 2 RMS(Cart)= 0.00019457 RMS(Int)= 0.00012395 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81822 -0.00020 -0.00192 0.00036 -0.00149 2.81673 R2 2.53910 -0.00085 -0.00023 0.00062 0.00051 2.53961 R3 2.04655 0.00003 -0.00004 0.00054 0.00049 2.04705 R4 2.08502 0.00016 0.00027 0.00094 0.00120 2.08623 R5 3.56797 -0.00124 0.00087 -0.00158 -0.00074 3.56724 R6 2.85564 -0.00100 -0.00090 -0.00272 -0.00362 2.85202 R7 2.86204 -0.00090 0.00123 -0.00195 -0.00068 2.86137 R8 2.09459 -0.00057 0.00048 -0.00086 -0.00037 2.09422 R9 2.74084 -0.00187 -0.00805 -0.00793 -0.01598 2.72486 R10 2.88847 -0.00168 -0.00030 -0.00590 -0.00626 2.88221 R11 2.03983 -0.00008 0.00126 0.00083 0.00208 2.04191 R12 2.74835 0.00109 0.00076 0.00202 0.00278 2.75113 R13 3.18134 0.00389 0.00441 0.01511 0.01946 3.20080 R14 2.80634 -0.00075 -0.00037 -0.00200 -0.00244 2.80390 R15 2.52053 -0.00120 -0.00011 -0.00141 -0.00152 2.51901 R16 2.52474 -0.00113 -0.00018 -0.00150 -0.00168 2.52306 R17 2.04487 -0.00006 0.00010 0.00003 0.00013 2.04500 R18 2.04306 -0.00008 0.00024 0.00010 0.00034 2.04340 R19 2.04191 -0.00001 0.00016 0.00023 0.00039 2.04230 R20 2.04131 -0.00013 0.00010 -0.00026 -0.00016 2.04115 A1 2.02609 0.00005 0.00021 0.00080 0.00077 2.02686 A2 2.06776 0.00050 0.00194 0.00424 0.00560 2.07337 A3 2.18922 -0.00053 -0.00219 -0.00420 -0.00695 2.18228 A4 1.99689 0.00015 -0.00217 -0.00386 -0.00604 1.99086 A5 1.83136 -0.00012 -0.00262 -0.00787 -0.01043 1.82093 A6 1.92357 -0.00037 0.00213 0.00654 0.00867 1.93224 A7 1.91832 -0.00021 0.00284 0.00498 0.00779 1.92610 A8 1.97104 0.00007 0.00007 -0.00007 -0.00002 1.97101 A9 1.80776 0.00049 -0.00021 0.00013 -0.00007 1.80769 A10 2.00524 0.00010 0.00085 -0.00105 -0.00020 2.00504 A11 1.86106 0.00012 -0.00481 -0.00077 -0.00566 1.85540 A12 1.90191 -0.00046 0.00207 -0.00208 0.00005 1.90196 A13 1.80356 -0.00046 0.00059 0.00098 0.00156 1.80512 A14 1.99845 0.00013 -0.00090 -0.00258 -0.00351 1.99494 A15 1.88220 0.00064 0.00178 0.00650 0.00835 1.89056 A16 2.00783 0.00031 0.00051 -0.00163 -0.00131 2.00653 A17 2.20226 -0.00054 -0.00221 -0.00293 -0.00561 2.19664 A18 2.07290 0.00023 0.00208 0.00348 0.00505 2.07795 A19 1.85328 0.00072 0.00231 0.00851 0.01080 1.86408 A20 1.69092 -0.00041 -0.00046 -0.00223 -0.00284 1.68808 A21 1.97987 -0.00084 -0.00605 -0.01974 -0.02572 1.95416 A22 2.04621 -0.00072 -0.00006 -0.00275 -0.00288 2.04333 A23 1.95791 0.00057 0.00150 0.00226 0.00369 1.96160 A24 2.13038 -0.00015 -0.00032 -0.00052 -0.00081 2.12957 A25 2.19489 -0.00041 -0.00118 -0.00174 -0.00288 2.19201 A26 1.96385 -0.00005 -0.00075 -0.00066 -0.00144 1.96242 A27 2.13840 0.00014 0.00060 0.00068 0.00128 2.13968 A28 2.18084 -0.00009 0.00011 -0.00002 0.00009 2.18093 A29 2.15519 -0.00020 -0.00049 -0.00133 -0.00182 2.15337 A30 2.15792 -0.00013 0.00004 -0.00053 -0.00049 2.15743 A31 1.97003 0.00032 0.00046 0.00183 0.00229 1.97232 A32 2.15628 -0.00019 -0.00050 -0.00142 -0.00193 2.15435 A33 2.15782 -0.00010 0.00021 -0.00012 0.00009 2.15791 A34 1.96896 0.00029 0.00034 0.00153 0.00187 1.97083 D1 -3.13055 0.00039 -0.00074 0.02309 0.02245 -3.10810 D2 1.04887 0.00064 -0.00120 0.02453 0.02332 1.07218 D3 -0.88705 0.00029 -0.00058 0.02550 0.02494 -0.86211 D4 0.02611 -0.00020 0.00440 -0.03454 -0.03024 -0.00413 D5 -2.07766 0.00005 0.00394 -0.03311 -0.02937 -2.10703 D6 2.26961 -0.00030 0.00456 -0.03214 -0.02775 2.24186 D7 -0.02959 -0.00023 0.00294 -0.03138 -0.02842 -0.05801 D8 3.13336 -0.00034 -0.00897 0.02937 0.02032 -3.12950 D9 3.09575 0.00042 -0.00260 0.03089 0.02811 3.12386 D10 -0.02448 0.00031 -0.01452 0.09164 0.07684 0.05236 D11 -2.97629 0.00079 0.00658 0.02288 0.02946 -2.94683 D12 -0.93625 -0.00007 0.00053 0.00312 0.00361 -0.93264 D13 1.15189 0.00079 0.00919 0.02954 0.03876 1.19065 D14 -3.09125 -0.00006 0.00314 0.00978 0.01290 -3.07835 D15 -0.95852 0.00053 0.00781 0.02706 0.03492 -0.92360 D16 1.08153 -0.00033 0.00177 0.00730 0.00906 1.09059 D17 0.87114 -0.00021 -0.00016 -0.00475 -0.00490 0.86624 D18 -2.28413 -0.00007 -0.00434 -0.00498 -0.00932 -2.29345 D19 3.12867 -0.00026 -0.00125 -0.00451 -0.00578 3.12289 D20 -0.02661 -0.00012 -0.00544 -0.00475 -0.01020 -0.03680 D21 -1.08011 -0.00017 0.00207 0.00150 0.00352 -1.07659 D22 2.04781 -0.00002 -0.00212 0.00127 -0.00091 2.04690 D23 -3.09168 -0.00013 -0.00448 0.01266 0.00821 -3.08346 D24 0.03025 -0.00004 0.00634 -0.04335 -0.03710 -0.00685 D25 -1.10500 -0.00056 -0.00639 0.01281 0.00640 -1.09859 D26 2.01693 -0.00047 0.00444 -0.04321 -0.03891 1.97802 D27 0.92232 0.00002 -0.00579 0.01897 0.01320 0.93552 D28 -2.23894 0.00011 0.00504 -0.03705 -0.03212 -2.27106 D29 1.03839 0.00012 0.00486 0.01382 0.01864 1.05703 D30 -3.12449 0.00006 0.00390 0.01275 0.01657 -3.10792 D31 -1.00206 0.00027 0.00401 0.01339 0.01735 -0.98471 D32 -0.87691 0.00000 0.00473 0.00011 0.00485 -0.87206 D33 2.26838 -0.00007 0.00452 0.00027 0.00479 2.27317 D34 3.13338 0.00016 0.00248 0.00556 0.00801 3.14139 D35 -0.00451 0.00009 0.00226 0.00572 0.00794 0.00343 D36 1.13682 0.00025 0.00110 0.00160 0.00266 1.13948 D37 -2.00108 0.00017 0.00088 0.00175 0.00260 -1.99848 D38 -0.06119 0.00003 -0.00367 -0.01452 -0.01821 -0.07940 D39 1.87610 0.00039 -0.00310 -0.01189 -0.01494 1.86117 D40 0.00320 0.00004 -0.00152 -0.00435 -0.00591 -0.00271 D41 -3.12433 -0.00011 0.00279 -0.00412 -0.00137 -3.12570 D42 3.14093 0.00012 -0.00129 -0.00451 -0.00584 3.13509 D43 0.01341 -0.00003 0.00302 -0.00428 -0.00130 0.01210 D44 -3.13890 -0.00014 0.00166 -0.00333 -0.00167 -3.14056 D45 0.01369 -0.00006 0.00047 0.00034 0.00081 0.01450 D46 0.00692 -0.00023 0.00141 -0.00316 -0.00175 0.00516 D47 -3.12368 -0.00015 0.00021 0.00051 0.00073 -3.12296 D48 -3.12030 -0.00005 0.00125 0.00143 0.00269 -3.11761 D49 0.00329 -0.00009 0.00411 0.00057 0.00469 0.00798 D50 0.00588 0.00011 -0.00347 0.00117 -0.00231 0.00357 D51 3.12947 0.00007 -0.00061 0.00030 -0.00031 3.12916 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.087858 0.001800 NO RMS Displacement 0.012638 0.001200 NO Predicted change in Energy=-1.755838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900784 0.310691 -0.227108 2 6 0 -0.420260 0.139145 -0.208136 3 6 0 -1.272883 2.637661 -0.140514 4 6 0 -2.349827 1.577341 -0.233387 5 1 0 -2.527773 -0.571602 -0.270440 6 1 0 -3.386721 1.881299 -0.236167 7 1 0 -1.647471 3.679297 -0.087483 8 1 0 -0.088576 -0.913433 -0.237207 9 16 0 0.124028 0.954866 1.404862 10 8 0 1.575312 1.058615 1.355227 11 8 0 -0.627513 2.448615 1.135000 12 6 0 -0.243085 2.396131 -1.239340 13 6 0 0.229273 0.989949 -1.272091 14 6 0 0.162325 3.369936 -2.054347 15 1 0 0.890465 3.223137 -2.841330 16 1 0 -0.191825 4.389661 -1.991119 17 6 0 1.141060 0.508783 -2.120465 18 1 0 1.630314 1.110580 -2.873104 19 1 0 1.477762 -0.517526 -2.118180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490550 0.000000 3 C 2.411752 2.640857 0.000000 4 C 1.343906 2.406715 1.514171 0.000000 5 H 1.083251 2.225006 3.448333 2.156617 0.000000 6 H 2.162152 3.440317 2.247120 1.080531 2.599171 7 H 3.381001 3.748771 1.108212 2.220993 4.344945 8 H 2.186933 1.103983 3.744623 3.364109 2.463256 9 S 2.679208 1.887701 2.677937 3.031715 3.488379 10 O 3.891840 2.696635 3.583692 4.266086 4.704860 11 O 2.836772 2.679668 1.441935 2.366002 3.835095 12 C 2.849849 2.487722 1.525201 2.474009 3.868592 13 C 2.467899 1.509226 2.500379 2.841777 3.323108 14 C 4.117548 3.766419 2.501760 3.583322 5.094573 15 H 4.807034 4.261775 3.509596 4.473199 5.717856 16 H 4.761331 4.614986 2.768199 3.956733 5.747305 17 C 3.588434 2.496268 3.778816 4.109644 4.248547 18 H 4.484392 3.500085 4.269377 4.798697 5.185873 19 H 3.959377 2.771637 4.629516 4.753036 4.411505 6 7 8 9 10 6 H 0.000000 7 H 2.505972 0.000000 8 H 4.322995 4.852395 0.000000 9 S 3.984547 3.576007 2.496425 0.000000 10 O 5.275521 4.397240 3.032053 1.455834 0.000000 11 O 3.132918 2.012301 3.671072 1.693790 2.614008 12 C 3.339739 2.223868 3.461410 3.033780 3.439083 13 C 3.865626 3.486840 2.189721 2.679251 2.952852 14 C 4.256471 2.690654 4.659635 4.219023 4.354760 15 H 5.184759 3.772648 4.985097 4.874693 4.771296 16 H 4.424827 2.499470 5.586562 4.840482 5.041495 17 C 5.092660 4.686265 2.661083 3.696117 3.545607 18 H 5.719973 5.010176 3.741546 4.538077 4.229008 19 H 5.741039 5.612854 2.479560 4.051218 3.815534 11 12 13 14 15 11 O 0.000000 12 C 2.405832 0.000000 13 C 2.942087 1.483760 0.000000 14 C 3.412420 1.333001 2.506141 0.000000 15 H 4.326124 2.129613 2.808348 1.082165 0.000000 16 H 3.705415 2.131188 3.500338 1.081323 1.804159 17 C 4.181967 2.500864 1.335146 3.024647 2.819603 18 H 4.790931 2.798473 2.130894 2.816033 2.238590 19 H 4.879893 3.496151 2.132386 4.104487 3.854922 16 17 18 19 16 H 0.000000 17 C 4.105426 0.000000 18 H 3.853629 1.080738 0.000000 19 H 5.184992 1.080131 1.801086 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 -0.383249 -0.996876 1.694204 2 6 0 -0.456216 0.397054 1.171352 3 6 0 0.447072 -1.406977 -0.532663 4 6 0 0.111919 -1.919743 0.852060 5 1 0 -0.691357 -1.188073 2.714961 6 1 0 0.224856 -2.973435 1.063074 7 1 0 0.800627 -2.180355 -1.243310 8 1 0 -0.836426 1.132509 1.901644 9 16 0 -1.620587 0.280179 -0.309862 10 8 0 -1.523472 1.545972 -1.022456 11 8 0 -0.796556 -0.963331 -1.112098 12 6 0 1.373148 -0.201903 -0.404540 13 6 0 0.859827 0.805812 0.555957 14 6 0 2.505864 -0.103971 -1.100425 15 1 0 3.179240 0.739898 -1.026065 16 1 0 2.841656 -0.851713 -1.805680 17 6 0 1.461064 1.962130 0.845882 18 1 0 2.392232 2.277986 0.397378 19 1 0 1.062228 2.686041 1.541271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3546518 1.1245779 0.9714804 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 352.9668603631 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.002005 0.001112 0.012790 Ang= -1.49 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) = -0.322158662805E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9991 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 -0.001078821 0.001460952 -0.003970406 2 6 0.001151405 0.000422951 0.002156568 3 6 -0.001116515 -0.000259132 -0.001371216 4 6 -0.000653723 -0.000953145 0.002692589 5 1 0.000098613 -0.000051999 0.001065976 6 1 0.000582720 -0.000058544 -0.001155557 7 1 -0.000246406 0.000038441 0.000014427 8 1 0.000063872 0.000034557 0.000414243 9 16 0.000708847 -0.003072909 -0.001149885 10 8 -0.000159184 0.000199469 0.000050174 11 8 0.000722759 0.002382356 0.002442646 12 6 -0.000267501 -0.000107283 -0.000558244 13 6 -0.000159526 -0.000178977 0.000203251 14 6 0.000252304 0.000530461 -0.000496252 15 1 0.000100417 0.000043403 0.000106770 16 1 -0.000106978 -0.000177026 -0.000068518 17 6 0.000121496 -0.000376432 -0.000506952 18 1 0.000023542 0.000016626 0.000064143 19 1 -0.000037322 0.000106230 0.000066242 ------------------------------------------------------------------- Cartesian Forces: Max 0.003970406 RMS 0.001069142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002553338 RMS 0.000476246 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.00D-05 DEPred=-1.76D-04 R= 3.42D-01 Trust test= 3.42D-01 RLast= 1.56D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00560 0.00650 0.00947 0.01193 0.01353 Eigenvalues --- 0.01641 0.01884 0.02427 0.02681 0.02686 Eigenvalues --- 0.02698 0.04290 0.04824 0.05253 0.06767 Eigenvalues --- 0.07688 0.08150 0.08843 0.10961 0.11987 Eigenvalues --- 0.13581 0.15112 0.15949 0.15976 0.16000 Eigenvalues --- 0.16000 0.16002 0.18171 0.20682 0.24797 Eigenvalues --- 0.24989 0.25486 0.26721 0.27845 0.28268 Eigenvalues --- 0.29401 0.30309 0.31241 0.31314 0.31609 Eigenvalues --- 0.31802 0.37132 0.37227 0.37229 0.37232 Eigenvalues --- 0.37609 0.47532 0.51468 0.53991 0.70237 Eigenvalues --- 0.85978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.55910395D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60444 0.39556 Iteration 1 RMS(Cart)= 0.00684505 RMS(Int)= 0.00011562 Iteration 2 RMS(Cart)= 0.00010290 RMS(Int)= 0.00007139 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81673 0.00092 0.00059 0.00166 0.00227 2.81900 R2 2.53961 -0.00088 -0.00020 -0.00010 -0.00025 2.53936 R3 2.04705 -0.00006 -0.00020 0.00063 0.00044 2.04749 R4 2.08623 -0.00002 -0.00048 0.00110 0.00063 2.08685 R5 3.56724 -0.00116 0.00029 -0.00263 -0.00234 3.56490 R6 2.85202 0.00005 0.00143 -0.00294 -0.00154 2.85048 R7 2.86137 0.00024 0.00027 0.00003 0.00032 2.86169 R8 2.09422 0.00012 0.00015 0.00021 0.00036 2.09458 R9 2.72486 0.00255 0.00632 -0.00141 0.00489 2.72976 R10 2.88221 0.00073 0.00247 -0.00139 0.00110 2.88331 R11 2.04191 -0.00057 -0.00082 0.00063 -0.00019 2.04172 R12 2.75113 -0.00015 -0.00110 0.00212 0.00102 2.75214 R13 3.20080 0.00205 -0.00770 0.01747 0.00976 3.21056 R14 2.80390 0.00034 0.00097 0.00057 0.00149 2.80539 R15 2.51901 0.00064 0.00060 0.00025 0.00085 2.51986 R16 2.52306 0.00040 0.00066 -0.00023 0.00043 2.52349 R17 2.04500 -0.00002 -0.00005 0.00003 -0.00002 2.04498 R18 2.04340 -0.00014 -0.00014 0.00003 -0.00011 2.04330 R19 2.04230 -0.00002 -0.00016 0.00024 0.00009 2.04239 R20 2.04115 -0.00011 0.00006 -0.00035 -0.00029 2.04086 A1 2.02686 0.00034 -0.00031 0.00152 0.00115 2.02801 A2 2.07337 -0.00029 -0.00222 0.00345 0.00095 2.07432 A3 2.18228 -0.00002 0.00275 -0.00395 -0.00149 2.18079 A4 1.99086 0.00023 0.00239 -0.00517 -0.00280 1.98806 A5 1.82093 0.00062 0.00413 -0.00024 0.00386 1.82479 A6 1.93224 -0.00078 -0.00343 0.00131 -0.00209 1.93015 A7 1.92610 -0.00060 -0.00308 0.00330 0.00022 1.92632 A8 1.97101 0.00012 0.00001 0.00075 0.00076 1.97177 A9 1.80769 0.00046 0.00003 0.00064 0.00068 1.80837 A10 2.00504 -0.00007 0.00008 -0.00210 -0.00203 2.00301 A11 1.85540 0.00040 0.00224 -0.00674 -0.00446 1.85095 A12 1.90196 -0.00041 -0.00002 0.00192 0.00189 1.90385 A13 1.80512 -0.00009 -0.00062 0.00231 0.00169 1.80681 A14 1.99494 0.00009 0.00139 -0.00346 -0.00209 1.99285 A15 1.89056 0.00016 -0.00330 0.00856 0.00525 1.89581 A16 2.00653 0.00008 0.00052 -0.00099 -0.00059 2.00594 A17 2.19664 0.00004 0.00222 -0.00180 0.00009 2.19674 A18 2.07795 -0.00009 -0.00200 0.00474 0.00242 2.08037 A19 1.86408 -0.00003 -0.00427 0.00786 0.00362 1.86770 A20 1.68808 0.00052 0.00112 0.00137 0.00252 1.69060 A21 1.95416 -0.00010 0.01017 -0.02324 -0.01308 1.94107 A22 2.04333 -0.00124 0.00114 -0.00772 -0.00660 2.03674 A23 1.96160 -0.00012 -0.00146 0.00336 0.00189 1.96349 A24 2.12957 0.00013 0.00032 -0.00080 -0.00048 2.12909 A25 2.19201 -0.00001 0.00114 -0.00257 -0.00143 2.19058 A26 1.96242 0.00013 0.00057 -0.00269 -0.00218 1.96024 A27 2.13968 -0.00018 -0.00051 0.00141 0.00092 2.14061 A28 2.18093 0.00005 -0.00004 0.00134 0.00133 2.18226 A29 2.15337 0.00005 0.00072 -0.00120 -0.00048 2.15289 A30 2.15743 -0.00008 0.00019 -0.00071 -0.00051 2.15692 A31 1.97232 0.00003 -0.00091 0.00189 0.00098 1.97330 A32 2.15435 0.00001 0.00076 -0.00151 -0.00075 2.15360 A33 2.15791 -0.00006 -0.00004 -0.00016 -0.00020 2.15771 A34 1.97083 0.00005 -0.00074 0.00166 0.00092 1.97175 D1 -3.10810 -0.00043 -0.00888 -0.00757 -0.01651 -3.12461 D2 1.07218 -0.00024 -0.00922 -0.00857 -0.01779 1.05439 D3 -0.86211 -0.00076 -0.00987 -0.00973 -0.01963 -0.88174 D4 -0.00413 0.00030 0.01196 0.02074 0.03277 0.02865 D5 -2.10703 0.00049 0.01162 0.01974 0.03149 -2.07554 D6 2.24186 -0.00003 0.01098 0.01858 0.02965 2.27152 D7 -0.05801 0.00055 0.01124 0.01623 0.02746 -0.03055 D8 -3.12950 -0.00005 -0.00804 -0.01698 -0.02495 3.12873 D9 3.12386 -0.00023 -0.01112 -0.01426 -0.02527 3.09858 D10 0.05236 -0.00084 -0.03040 -0.04748 -0.07768 -0.02532 D11 -2.94683 0.00040 -0.01165 0.02556 0.01388 -2.93295 D12 -0.93264 0.00048 -0.00143 0.00316 0.00173 -0.93092 D13 1.19065 0.00008 -0.01533 0.03010 0.01476 1.20541 D14 -3.07835 0.00016 -0.00510 0.00770 0.00261 -3.07574 D15 -0.92360 -0.00003 -0.01381 0.02717 0.01336 -0.91024 D16 1.09059 0.00005 -0.00358 0.00476 0.00121 1.09180 D17 0.86624 0.00018 0.00194 -0.00643 -0.00448 0.86176 D18 -2.29345 0.00030 0.00369 -0.00288 0.00081 -2.29264 D19 3.12289 -0.00008 0.00228 -0.01176 -0.00946 3.11343 D20 -0.03680 0.00004 0.00403 -0.00821 -0.00417 -0.04097 D21 -1.07659 -0.00045 -0.00139 -0.00700 -0.00838 -1.08497 D22 2.04690 -0.00033 0.00036 -0.00346 -0.00309 2.04381 D23 -3.08346 -0.00033 -0.00325 -0.01801 -0.02130 -3.10476 D24 -0.00685 0.00024 0.01468 0.01252 0.02727 0.02042 D25 -1.09859 -0.00022 -0.00253 -0.02057 -0.02311 -1.12171 D26 1.97802 0.00034 0.01539 0.00996 0.02545 2.00347 D27 0.93552 -0.00003 -0.00522 -0.01318 -0.01840 0.91712 D28 -2.27106 0.00053 0.01270 0.01735 0.03016 -2.24089 D29 1.05703 -0.00028 -0.00737 0.01072 0.00337 1.06039 D30 -3.10792 -0.00022 -0.00655 0.00638 -0.00015 -3.10807 D31 -0.98471 -0.00009 -0.00686 0.00775 0.00089 -0.98382 D32 -0.87206 -0.00029 -0.00192 -0.00348 -0.00541 -0.87747 D33 2.27317 -0.00029 -0.00189 0.00007 -0.00184 2.27133 D34 3.14139 0.00009 -0.00317 0.00060 -0.00255 3.13884 D35 0.00343 0.00009 -0.00314 0.00414 0.00102 0.00445 D36 1.13948 0.00005 -0.00105 -0.00584 -0.00685 1.13263 D37 -1.99848 0.00005 -0.00103 -0.00229 -0.00328 -2.00176 D38 -0.07940 0.00016 0.00720 -0.00514 0.00207 -0.07733 D39 1.86117 0.00035 0.00591 -0.00229 0.00359 1.86476 D40 -0.00271 0.00001 0.00234 0.00966 0.01201 0.00930 D41 -3.12570 -0.00011 0.00054 0.00602 0.00658 -3.11912 D42 3.13509 0.00001 0.00231 0.00597 0.00829 -3.13980 D43 0.01210 -0.00011 0.00052 0.00233 0.00286 0.01496 D44 -3.14056 -0.00013 0.00066 -0.00538 -0.00472 3.13791 D45 0.01450 -0.00014 -0.00032 -0.00369 -0.00401 0.01050 D46 0.00516 -0.00013 0.00069 -0.00136 -0.00067 0.00449 D47 -3.12296 -0.00014 -0.00029 0.00033 0.00004 -3.12292 D48 -3.11761 -0.00001 -0.00106 -0.00021 -0.00128 -3.11889 D49 0.00798 -0.00010 -0.00186 -0.00141 -0.00327 0.00471 D50 0.00357 0.00012 0.00091 0.00374 0.00466 0.00823 D51 3.12916 0.00003 0.00012 0.00254 0.00267 3.13183 Item Value Threshold Converged? Maximum Force 0.002553 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.022878 0.001800 NO RMS Displacement 0.006843 0.001200 NO Predicted change in Energy=-1.248344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902015 0.313366 -0.238467 2 6 0 -0.420842 0.138010 -0.212048 3 6 0 -1.269502 2.638007 -0.135780 4 6 0 -2.349779 1.580229 -0.221441 5 1 0 -2.532483 -0.567571 -0.258334 6 1 0 -3.385764 1.885826 -0.247417 7 1 0 -1.643235 3.680259 -0.084910 8 1 0 -0.094370 -0.916451 -0.244311 9 16 0 0.123242 0.944708 1.404108 10 8 0 1.574017 1.062184 1.354398 11 8 0 -0.624594 2.447655 1.142700 12 6 0 -0.244527 2.394737 -1.239525 13 6 0 0.233115 0.989490 -1.271584 14 6 0 0.156848 3.368085 -2.057808 15 1 0 0.884393 3.221089 -2.845293 16 1 0 -0.200227 4.386806 -1.995814 17 6 0 1.147039 0.509608 -2.118745 18 1 0 1.637912 1.113369 -2.868818 19 1 0 1.484594 -0.516260 -2.116241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491751 0.000000 3 C 2.411343 2.641217 0.000000 4 C 1.343773 2.408502 1.514342 0.000000 5 H 1.083483 2.226885 3.447589 2.155873 0.000000 6 H 2.161995 3.441929 2.248734 1.080430 2.597569 7 H 3.380314 3.749392 1.108402 2.219904 4.343375 8 H 2.186335 1.104315 3.745248 3.364640 2.462988 9 S 2.682967 1.886465 2.679225 3.026900 3.479020 10 O 3.896248 2.699502 3.576233 4.260025 4.703227 11 O 2.845104 2.685390 1.444525 2.364227 3.833344 12 C 2.842796 2.485883 1.525781 2.476288 3.869464 13 C 2.466425 1.508409 2.503101 2.850107 3.331614 14 C 4.108556 3.764830 2.502335 3.584948 5.095096 15 H 4.797339 4.259460 3.510087 4.476258 5.720258 16 H 4.751554 4.613325 2.767919 3.955484 5.744921 17 C 3.587574 2.496364 3.781786 4.119919 4.261494 18 H 4.482169 3.499747 4.271659 4.809183 5.199268 19 H 3.960231 2.772130 4.632134 4.763187 4.426213 6 7 8 9 10 6 H 0.000000 7 H 2.506553 0.000000 8 H 4.322735 4.853260 0.000000 9 S 3.990784 3.580622 2.495707 0.000000 10 O 5.276706 4.390516 3.042101 1.456372 0.000000 11 O 3.141996 2.015929 3.677247 1.698953 2.607342 12 C 3.333262 2.223081 3.460775 3.037538 3.436748 13 C 3.866344 3.488427 2.189782 2.678322 2.949421 14 C 4.245551 2.688881 4.659306 4.225962 4.355307 15 H 5.173599 3.770870 4.984207 4.880437 4.772196 16 H 4.411286 2.496605 5.586010 4.848932 5.042319 17 C 5.093344 4.687766 2.662376 3.694316 3.542651 18 H 5.718895 5.010489 3.742861 4.536582 4.224010 19 H 5.743074 5.614303 2.481411 4.047291 3.813767 11 12 13 14 15 11 O 0.000000 12 C 2.412934 0.000000 13 C 2.947996 1.484550 0.000000 14 C 3.420687 1.333453 2.506328 0.000000 15 H 4.333513 2.129744 2.807268 1.082156 0.000000 16 H 3.713579 2.131262 3.500579 1.081267 1.804692 17 C 4.187092 2.502638 1.335375 3.025737 2.819394 18 H 4.794949 2.800014 2.130718 2.816919 2.238487 19 H 4.884073 3.497484 2.132353 4.105419 3.854807 16 17 18 19 16 H 0.000000 17 C 4.106447 0.000000 18 H 3.854385 1.080784 0.000000 19 H 5.185864 1.079979 1.801547 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 -0.372384 -0.993641 1.697806 2 6 0 -0.451933 0.400103 1.172002 3 6 0 0.442283 -1.407352 -0.533726 4 6 0 0.100522 -1.921815 0.848937 5 1 0 -0.702075 -1.189737 2.711110 6 1 0 0.234192 -2.971165 1.068770 7 1 0 0.797336 -2.181886 -1.242662 8 1 0 -0.829288 1.134304 1.905530 9 16 0 -1.622514 0.284257 -0.302810 10 8 0 -1.518349 1.542186 -1.029297 11 8 0 -0.803934 -0.963933 -1.114222 12 6 0 1.373555 -0.205853 -0.402807 13 6 0 0.860962 0.808866 0.551908 14 6 0 2.509351 -0.113704 -1.095319 15 1 0 3.184077 0.729176 -1.022111 16 1 0 2.845153 -0.865435 -1.796230 17 6 0 1.462885 1.966315 0.836912 18 1 0 2.392941 2.280270 0.384670 19 1 0 1.064711 2.692813 1.529741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3541489 1.1243589 0.9703550 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 352.8822432582 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001021 -0.000448 0.000908 Ang= 0.16 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) = -0.322935465202E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9991 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 -0.000853604 0.001160269 0.001099725 2 6 0.000367313 0.000138513 0.001580513 3 6 -0.001101476 -0.000550717 0.000515686 4 6 -0.000046432 -0.000966344 -0.002268836 5 1 0.000372157 -0.000018124 -0.000557010 6 1 0.000596801 0.000000122 0.000411590 7 1 0.000009811 -0.000064481 0.000292994 8 1 0.000150903 0.000152937 0.000433225 9 16 0.000418619 -0.001161069 -0.001331164 10 8 -0.000460485 -0.000294918 0.000085437 11 8 0.000734587 0.001236735 0.000272353 12 6 0.000534004 0.000010164 0.000032519 13 6 -0.000619545 0.000328762 -0.000420033 14 6 -0.000007566 0.000065147 -0.000031437 15 1 -0.000005303 0.000056523 0.000042445 16 1 -0.000059085 -0.000148778 -0.000098347 17 6 -0.000045235 0.000028259 -0.000147903 18 1 0.000023006 -0.000046331 0.000046784 19 1 -0.000008471 0.000073333 0.000041460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002268836 RMS 0.000619607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365047 RMS 0.000299653 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -7.77D-05 DEPred=-1.25D-04 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 4.0363D+00 3.9534D-01 Trust test= 6.22D-01 RLast= 1.32D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00561 0.00685 0.00974 0.01292 0.01477 Eigenvalues --- 0.01844 0.02268 0.02419 0.02682 0.02694 Eigenvalues --- 0.02700 0.04116 0.04845 0.05233 0.06753 Eigenvalues --- 0.07698 0.08042 0.09809 0.10966 0.11859 Eigenvalues --- 0.13517 0.15139 0.15983 0.16000 0.16001 Eigenvalues --- 0.16011 0.16016 0.18141 0.20682 0.24838 Eigenvalues --- 0.24993 0.25613 0.26709 0.27753 0.28237 Eigenvalues --- 0.29373 0.30728 0.31244 0.31327 0.31662 Eigenvalues --- 0.32106 0.36679 0.37215 0.37228 0.37230 Eigenvalues --- 0.37302 0.43786 0.51621 0.53977 0.68787 Eigenvalues --- 0.86204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.12052608D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64080 0.22912 0.13009 Iteration 1 RMS(Cart)= 0.00412459 RMS(Int)= 0.00002368 Iteration 2 RMS(Cart)= 0.00001748 RMS(Int)= 0.00001759 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81900 0.00013 -0.00062 0.00018 -0.00045 2.81855 R2 2.53936 -0.00099 0.00002 -0.00159 -0.00158 2.53778 R3 2.04749 -0.00019 -0.00022 -0.00021 -0.00043 2.04705 R4 2.08685 -0.00011 -0.00038 -0.00016 -0.00054 2.08631 R5 3.56490 -0.00137 0.00093 -0.00338 -0.00244 3.56246 R6 2.85048 0.00023 0.00103 0.00053 0.00156 2.85204 R7 2.86169 -0.00003 -0.00003 0.00012 0.00008 2.86177 R8 2.09458 -0.00005 -0.00008 -0.00013 -0.00022 2.09436 R9 2.72976 0.00054 0.00032 0.00023 0.00054 2.73030 R10 2.88331 0.00011 0.00042 0.00035 0.00078 2.88408 R11 2.04172 -0.00058 -0.00020 -0.00098 -0.00119 2.04053 R12 2.75214 -0.00049 -0.00073 -0.00002 -0.00075 2.75139 R13 3.21056 0.00076 -0.00604 0.00396 -0.00207 3.20848 R14 2.80539 -0.00037 -0.00022 0.00030 0.00009 2.80549 R15 2.51986 0.00001 -0.00011 0.00020 0.00009 2.51995 R16 2.52349 0.00000 0.00006 0.00011 0.00017 2.52367 R17 2.04498 -0.00004 -0.00001 -0.00004 -0.00005 2.04493 R18 2.04330 -0.00013 -0.00001 -0.00022 -0.00023 2.04307 R19 2.04239 -0.00005 -0.00008 -0.00001 -0.00010 2.04229 R20 2.04086 -0.00007 0.00012 -0.00019 -0.00007 2.04080 A1 2.02801 0.00016 -0.00051 0.00017 -0.00032 2.02769 A2 2.07432 -0.00040 -0.00107 -0.00074 -0.00174 2.07258 A3 2.18079 0.00024 0.00144 0.00062 0.00213 2.18292 A4 1.98806 0.00010 0.00179 -0.00036 0.00143 1.98949 A5 1.82479 0.00059 -0.00003 0.00242 0.00239 1.82719 A6 1.93015 -0.00052 -0.00038 -0.00250 -0.00288 1.92727 A7 1.92632 -0.00040 -0.00109 -0.00247 -0.00356 1.92276 A8 1.97177 0.00022 -0.00027 0.00181 0.00155 1.97332 A9 1.80837 0.00003 -0.00023 0.00124 0.00101 1.80938 A10 2.00301 0.00007 0.00075 -0.00037 0.00040 2.00341 A11 1.85095 0.00066 0.00234 0.00419 0.00654 1.85748 A12 1.90385 -0.00040 -0.00069 -0.00196 -0.00266 1.90119 A13 1.80681 -0.00017 -0.00081 -0.00181 -0.00262 1.80418 A14 1.99285 0.00007 0.00121 0.00089 0.00211 1.99495 A15 1.89581 -0.00017 -0.00297 -0.00059 -0.00357 1.89224 A16 2.00594 0.00009 0.00038 -0.00004 0.00037 2.00631 A17 2.19674 0.00014 0.00070 0.00017 0.00096 2.19770 A18 2.08037 -0.00023 -0.00153 -0.00011 -0.00154 2.07883 A19 1.86770 -0.00017 -0.00270 0.00084 -0.00186 1.86583 A20 1.69060 0.00022 -0.00054 0.00056 0.00004 1.69064 A21 1.94107 0.00024 0.00804 -0.00316 0.00487 1.94594 A22 2.03674 -0.00054 0.00274 -0.00208 0.00066 2.03740 A23 1.96349 -0.00010 -0.00116 -0.00040 -0.00157 1.96193 A24 2.12909 0.00003 0.00028 0.00040 0.00068 2.12977 A25 2.19058 0.00007 0.00089 0.00003 0.00091 2.19149 A26 1.96024 0.00007 0.00097 -0.00021 0.00076 1.96100 A27 2.14061 0.00000 -0.00050 0.00017 -0.00033 2.14028 A28 2.18226 -0.00007 -0.00049 0.00004 -0.00045 2.18181 A29 2.15289 0.00006 0.00041 0.00005 0.00046 2.15335 A30 2.15692 -0.00002 0.00025 -0.00022 0.00003 2.15695 A31 1.97330 -0.00003 -0.00065 0.00019 -0.00047 1.97284 A32 2.15360 0.00006 0.00052 0.00000 0.00052 2.15412 A33 2.15771 -0.00005 0.00006 -0.00022 -0.00016 2.15755 A34 1.97175 -0.00001 -0.00057 0.00020 -0.00037 1.97137 D1 -3.12461 -0.00004 0.00301 -0.00128 0.00173 -3.12288 D2 1.05439 0.00001 0.00336 0.00034 0.00370 1.05809 D3 -0.88174 -0.00010 0.00381 -0.00125 0.00256 -0.87918 D4 0.02865 -0.00020 -0.00784 -0.00546 -0.01329 0.01536 D5 -2.07554 -0.00016 -0.00749 -0.00384 -0.01131 -2.08685 D6 2.27152 -0.00027 -0.00704 -0.00543 -0.01246 2.25906 D7 -0.03055 -0.00025 -0.00617 -0.00209 -0.00825 -0.03880 D8 3.12873 0.00026 0.00632 -0.00398 0.00234 3.13107 D9 3.09858 -0.00008 0.00542 0.00236 0.00780 3.10639 D10 -0.02532 0.00044 0.01791 0.00048 0.01840 -0.00693 D11 -2.93295 0.00005 -0.00882 0.00350 -0.00533 -2.93827 D12 -0.93092 0.00035 -0.00109 0.00053 -0.00056 -0.93148 D13 1.20541 -0.00020 -0.01035 0.00381 -0.00654 1.19887 D14 -3.07574 0.00010 -0.00261 0.00083 -0.00178 -3.07752 D15 -0.91024 -0.00028 -0.00934 0.00220 -0.00715 -0.91739 D16 1.09180 0.00002 -0.00161 -0.00077 -0.00239 1.08941 D17 0.86176 0.00026 0.00225 0.00368 0.00593 0.86769 D18 -2.29264 0.00020 0.00092 0.00365 0.00458 -2.28807 D19 3.11343 0.00013 0.00415 0.00257 0.00671 3.12015 D20 -0.04097 0.00007 0.00282 0.00254 0.00536 -0.03561 D21 -1.08497 -0.00022 0.00255 0.00131 0.00386 -1.08111 D22 2.04381 -0.00028 0.00123 0.00128 0.00251 2.04632 D23 -3.10476 0.00035 0.00658 0.00264 0.00923 -3.09553 D24 0.02042 -0.00013 -0.00497 0.00440 -0.00057 0.01985 D25 -1.12171 0.00059 0.00747 0.00289 0.01037 -1.11134 D26 2.00347 0.00012 -0.00408 0.00464 0.00057 2.00404 D27 0.91712 0.00054 0.00489 0.00346 0.00835 0.92546 D28 -2.24089 0.00007 -0.00666 0.00521 -0.00145 -2.24234 D29 1.06039 -0.00050 -0.00363 -0.00274 -0.00637 1.05402 D30 -3.10807 -0.00021 -0.00210 -0.00212 -0.00421 -3.11229 D31 -0.98382 -0.00030 -0.00258 -0.00236 -0.00493 -0.98875 D32 -0.87747 -0.00019 0.00131 -0.00036 0.00095 -0.87652 D33 2.27133 -0.00030 0.00004 -0.00429 -0.00425 2.26708 D34 3.13884 0.00000 -0.00013 0.00112 0.00100 3.13984 D35 0.00445 -0.00011 -0.00140 -0.00281 -0.00420 0.00025 D36 1.13263 0.00028 0.00211 0.00324 0.00536 1.13798 D37 -2.00176 0.00017 0.00084 -0.00069 0.00016 -2.00160 D38 -0.07733 0.00012 0.00163 0.00148 0.00310 -0.07423 D39 1.86476 0.00010 0.00065 0.00178 0.00242 1.86718 D40 0.00930 -0.00017 -0.00354 -0.00274 -0.00628 0.00301 D41 -3.11912 -0.00011 -0.00218 -0.00271 -0.00489 -3.12402 D42 -3.13980 -0.00005 -0.00222 0.00135 -0.00086 -3.14067 D43 0.01496 0.00001 -0.00086 0.00138 0.00052 0.01549 D44 3.13791 0.00003 0.00191 0.00074 0.00265 3.14055 D45 0.01050 -0.00006 0.00133 -0.00121 0.00012 0.01062 D46 0.00449 -0.00009 0.00047 -0.00372 -0.00325 0.00124 D47 -3.12292 -0.00018 -0.00011 -0.00567 -0.00578 -3.12870 D48 -3.11889 0.00006 0.00011 0.00113 0.00124 -3.11766 D49 0.00471 0.00000 0.00056 -0.00058 -0.00002 0.00470 D50 0.00823 0.00000 -0.00137 0.00109 -0.00028 0.00794 D51 3.13183 -0.00006 -0.00092 -0.00062 -0.00154 3.13030 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.016728 0.001800 NO RMS Displacement 0.004128 0.001200 NO Predicted change in Energy=-3.398382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900832 0.313306 -0.237018 2 6 0 -0.419803 0.139207 -0.207677 3 6 0 -1.270087 2.638064 -0.134813 4 6 0 -2.348847 1.579269 -0.227467 5 1 0 -2.528664 -0.568939 -0.267163 6 1 0 -3.384091 1.885080 -0.254384 7 1 0 -1.644797 3.679691 -0.080885 8 1 0 -0.091059 -0.914375 -0.235459 9 16 0 0.124701 0.947576 1.405993 10 8 0 1.575739 1.056611 1.356338 11 8 0 -0.621418 2.449754 1.142392 12 6 0 -0.243043 2.396312 -1.237536 13 6 0 0.231683 0.990045 -1.270421 14 6 0 0.157207 3.369348 -2.056818 15 1 0 0.884204 3.222693 -2.844836 16 1 0 -0.202026 4.387295 -1.996740 17 6 0 1.142719 0.508627 -2.119963 18 1 0 1.632854 1.111079 -2.871496 19 1 0 1.479380 -0.517499 -2.117380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491515 0.000000 3 C 2.410972 2.640563 0.000000 4 C 1.342934 2.407360 1.514382 0.000000 5 H 1.083253 2.225377 3.447666 2.156087 0.000000 6 H 2.161211 3.440531 2.247286 1.079803 2.598871 7 H 3.379716 3.748561 1.108288 2.220122 4.343590 8 H 2.186888 1.104029 3.744336 3.363916 2.462163 9 S 2.684133 1.885172 2.679043 3.030787 3.484195 10 O 3.895873 2.696286 3.580956 4.264268 4.703646 11 O 2.846766 2.683646 1.444813 2.370288 3.838872 12 C 2.843979 2.487243 1.526191 2.474309 3.867609 13 C 2.464450 1.509233 2.502176 2.845008 3.325127 14 C 4.109330 3.766441 2.503208 3.582069 5.091845 15 H 4.798091 4.261799 3.510981 4.472592 5.715640 16 H 4.751836 4.614588 2.768995 3.952742 5.741858 17 C 3.584248 2.496955 3.781131 4.113253 4.251243 18 H 4.479270 3.500553 4.271789 4.802503 5.188762 19 H 3.956239 2.772206 4.631167 4.756419 4.414789 6 7 8 9 10 6 H 0.000000 7 H 2.505169 0.000000 8 H 4.322194 4.852158 0.000000 9 S 3.993419 3.578601 2.491541 0.000000 10 O 5.280217 4.395226 3.032625 1.455975 0.000000 11 O 3.146776 2.014065 3.673842 1.697857 2.610386 12 C 3.330784 2.224818 3.462356 3.036827 3.439615 13 C 3.860989 3.488605 2.191375 2.678888 2.951403 14 C 4.241770 2.692182 4.661467 4.225766 4.360117 15 H 5.168945 3.774139 4.987516 4.880836 4.777028 16 H 4.407087 2.500558 5.587676 4.849434 5.049458 17 C 5.085963 4.688682 2.664301 3.696133 3.545766 18 H 5.711225 5.012811 3.744734 4.538521 4.228571 19 H 5.735546 5.614641 2.483026 4.049167 3.814947 11 12 13 14 15 11 O 0.000000 12 C 2.410411 0.000000 13 C 2.946217 1.484599 0.000000 14 C 3.418605 1.333500 2.507001 0.000000 15 H 4.331550 2.130025 2.808787 1.082130 0.000000 16 H 3.712695 2.131216 3.500992 1.081144 1.804289 17 C 4.186061 2.502473 1.335467 3.026376 2.821069 18 H 4.794277 2.800115 2.131050 2.817980 2.240558 19 H 4.883037 3.497308 2.132317 4.106019 3.856483 16 17 18 19 16 H 0.000000 17 C 4.107017 0.000000 18 H 3.855590 1.080733 0.000000 19 H 5.186394 1.079945 1.801253 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 -0.363722 -0.994133 1.699032 2 6 0 -0.455772 0.397452 1.170227 3 6 0 0.450503 -1.405724 -0.532652 4 6 0 0.120572 -1.918355 0.853605 5 1 0 -0.681437 -1.186940 2.716540 6 1 0 0.262655 -2.965856 1.073896 7 1 0 0.806547 -2.179572 -1.241662 8 1 0 -0.840644 1.130589 1.900476 9 16 0 -1.625049 0.272584 -0.303229 10 8 0 -1.533947 1.534290 -1.024105 11 8 0 -0.797670 -0.968483 -1.114348 12 6 0 1.373496 -0.196797 -0.406803 13 6 0 0.855994 0.813178 0.550367 14 6 0 2.508287 -0.098248 -1.100173 15 1 0 3.178040 0.748697 -1.028629 16 1 0 2.849459 -0.849552 -1.798754 17 6 0 1.452133 1.973369 0.836807 18 1 0 2.380123 2.293364 0.384678 19 1 0 1.050031 2.697026 1.530288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3548548 1.1232628 0.9703369 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 352.8802954814 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000202 -0.000737 -0.003405 Ang= 0.40 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) = -0.323372137175E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9991 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 -0.000521686 0.000222633 -0.000109730 2 6 0.000636825 0.000426880 0.001266304 3 6 -0.000352195 -0.000297917 0.000181871 4 6 -0.000053044 0.000023070 -0.000539627 5 1 0.000126603 -0.000053373 -0.000111345 6 1 0.000227863 0.000049485 0.000090623 7 1 -0.000048785 -0.000028416 0.000069257 8 1 0.000126173 -0.000001868 0.000146748 9 16 0.000187822 -0.001456327 -0.000938074 10 8 -0.000112659 -0.000039257 0.000087662 11 8 0.000083180 0.001155948 0.000160686 12 6 0.000001519 -0.000038065 -0.000305883 13 6 -0.000061525 0.000143459 -0.000174881 14 6 -0.000104431 -0.000111183 -0.000008161 15 1 0.000049574 0.000022464 0.000097589 16 1 -0.000004695 -0.000073436 0.000010776 17 6 -0.000107294 0.000040180 0.000032594 18 1 -0.000030504 -0.000012790 0.000025300 19 1 -0.000042742 0.000028512 0.000018292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456327 RMS 0.000370917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040736 RMS 0.000183111 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -4.37D-05 DEPred=-3.40D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 4.0363D+00 1.3270D-01 Trust test= 1.28D+00 RLast= 4.42D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00562 0.00671 0.00969 0.01277 0.01571 Eigenvalues --- 0.01845 0.02187 0.02413 0.02681 0.02697 Eigenvalues --- 0.02800 0.04028 0.04857 0.05153 0.06679 Eigenvalues --- 0.07062 0.07740 0.09764 0.11066 0.11476 Eigenvalues --- 0.13377 0.15080 0.15711 0.15999 0.16000 Eigenvalues --- 0.16001 0.16024 0.18201 0.20693 0.23574 Eigenvalues --- 0.24997 0.25102 0.26546 0.27848 0.28033 Eigenvalues --- 0.28404 0.29570 0.31242 0.31293 0.31490 Eigenvalues --- 0.31748 0.35684 0.37228 0.37229 0.37230 Eigenvalues --- 0.37311 0.40396 0.52826 0.54075 0.70762 Eigenvalues --- 0.86088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-8.85515462D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78162 -0.55461 -0.15597 -0.07103 Iteration 1 RMS(Cart)= 0.00415927 RMS(Int)= 0.00001812 Iteration 2 RMS(Cart)= 0.00001613 RMS(Int)= 0.00001391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81855 0.00036 0.00006 0.00147 0.00154 2.82010 R2 2.53778 -0.00007 -0.00126 0.00088 -0.00037 2.53741 R3 2.04705 -0.00003 -0.00020 0.00008 -0.00013 2.04693 R4 2.08631 0.00004 -0.00019 0.00044 0.00025 2.08656 R5 3.56246 -0.00104 -0.00249 -0.00432 -0.00682 3.55564 R6 2.85204 0.00002 0.00061 -0.00003 0.00057 2.85261 R7 2.86177 -0.00015 0.00009 -0.00069 -0.00060 2.86116 R8 2.09436 -0.00001 -0.00011 0.00011 0.00000 2.09436 R9 2.73030 0.00030 0.00040 -0.00017 0.00023 2.73053 R10 2.88408 0.00005 0.00041 -0.00003 0.00038 2.88446 R11 2.04053 -0.00021 -0.00082 -0.00014 -0.00096 2.03957 R12 2.75139 -0.00012 -0.00016 0.00008 -0.00008 2.75131 R13 3.20848 0.00096 0.00198 0.00167 0.00364 3.21213 R14 2.80549 -0.00019 0.00024 -0.00068 -0.00045 2.80503 R15 2.51995 -0.00020 0.00016 -0.00071 -0.00055 2.51940 R16 2.52367 -0.00019 0.00012 -0.00066 -0.00055 2.52312 R17 2.04493 -0.00004 -0.00003 -0.00017 -0.00021 2.04472 R18 2.04307 -0.00007 -0.00018 -0.00016 -0.00034 2.04273 R19 2.04229 -0.00004 -0.00003 -0.00015 -0.00017 2.04211 R20 2.04080 -0.00004 -0.00013 -0.00009 -0.00022 2.04058 A1 2.02769 0.00001 0.00006 -0.00061 -0.00058 2.02710 A2 2.07258 -0.00014 -0.00075 -0.00024 -0.00105 2.07152 A3 2.18292 0.00013 0.00083 0.00085 0.00161 2.18453 A4 1.98949 0.00009 0.00006 0.00026 0.00032 1.98981 A5 1.82719 0.00030 0.00201 0.00175 0.00376 1.83095 A6 1.92727 -0.00035 -0.00211 -0.00241 -0.00452 1.92275 A7 1.92276 -0.00024 -0.00218 -0.00093 -0.00311 1.91965 A8 1.97332 0.00008 0.00138 -0.00028 0.00110 1.97442 A9 1.80938 0.00014 0.00094 0.00194 0.00289 1.81227 A10 2.00341 -0.00003 -0.00017 -0.00055 -0.00072 2.00269 A11 1.85748 0.00028 0.00370 0.00116 0.00485 1.86234 A12 1.90119 -0.00021 -0.00165 -0.00131 -0.00296 1.89823 A13 1.80418 -0.00005 -0.00156 -0.00032 -0.00188 1.80231 A14 1.99495 0.00007 0.00092 0.00035 0.00126 1.99622 A15 1.89224 -0.00002 -0.00100 0.00096 -0.00003 1.89221 A16 2.00631 0.00004 0.00006 -0.00002 0.00001 2.00632 A17 2.19770 0.00010 0.00038 0.00052 0.00084 2.19854 A18 2.07883 -0.00014 -0.00029 -0.00053 -0.00088 2.07795 A19 1.86583 0.00000 0.00013 0.00051 0.00065 1.86648 A20 1.69064 0.00015 0.00040 0.00049 0.00088 1.69152 A21 1.94594 0.00000 -0.00099 -0.00036 -0.00135 1.94459 A22 2.03740 -0.00038 -0.00119 -0.00073 -0.00194 2.03546 A23 1.96193 0.00003 -0.00053 0.00000 -0.00054 1.96139 A24 2.12977 -0.00001 0.00036 0.00012 0.00048 2.13025 A25 2.19149 -0.00002 0.00018 -0.00013 0.00006 2.19155 A26 1.96100 0.00008 0.00000 -0.00002 -0.00004 1.96097 A27 2.14028 -0.00006 0.00004 -0.00005 0.00000 2.14028 A28 2.18181 -0.00002 -0.00004 0.00011 0.00008 2.18189 A29 2.15335 0.00001 0.00012 -0.00017 -0.00005 2.15330 A30 2.15695 -0.00004 -0.00013 -0.00037 -0.00050 2.15644 A31 1.97284 0.00002 0.00002 0.00049 0.00051 1.97335 A32 2.15412 0.00001 0.00010 -0.00018 -0.00009 2.15403 A33 2.15755 -0.00004 -0.00016 -0.00031 -0.00048 2.15707 A34 1.97137 0.00003 0.00005 0.00054 0.00059 1.97196 D1 -3.12288 -0.00003 -0.00080 -0.00375 -0.00456 -3.12743 D2 1.05809 0.00002 0.00051 -0.00392 -0.00342 1.05467 D3 -0.87918 -0.00014 -0.00069 -0.00600 -0.00669 -0.88587 D4 0.01536 -0.00001 -0.00509 -0.00363 -0.00871 0.00665 D5 -2.08685 0.00003 -0.00378 -0.00380 -0.00758 -2.09443 D6 2.25906 -0.00013 -0.00498 -0.00588 -0.01084 2.24821 D7 -0.03880 0.00001 -0.00223 0.00638 0.00414 -0.03465 D8 3.13107 0.00011 -0.00239 0.00808 0.00569 3.13676 D9 3.10639 0.00000 0.00236 0.00625 0.00861 3.11500 D10 -0.00693 0.00010 0.00220 0.00795 0.01016 0.00323 D11 -2.93827 0.00008 0.00108 -0.00181 -0.00074 -2.93901 D12 -0.93148 0.00014 0.00021 -0.00187 -0.00167 -0.93315 D13 1.19887 -0.00007 0.00099 -0.00267 -0.00168 1.19719 D14 -3.07752 -0.00002 0.00012 -0.00273 -0.00261 -3.08013 D15 -0.91739 -0.00013 -0.00008 -0.00299 -0.00306 -0.92045 D16 1.08941 -0.00007 -0.00095 -0.00305 -0.00400 1.08541 D17 0.86769 0.00013 0.00327 0.00013 0.00339 0.87108 D18 -2.28807 0.00013 0.00310 0.00395 0.00705 -2.28102 D19 3.12015 0.00001 0.00269 -0.00180 0.00089 3.12104 D20 -0.03561 0.00002 0.00252 0.00202 0.00454 -0.03107 D21 -1.08111 -0.00014 0.00137 -0.00185 -0.00048 -1.08159 D22 2.04632 -0.00013 0.00120 0.00197 0.00317 2.04949 D23 -3.09553 0.00005 0.00296 -0.00302 -0.00006 -3.09559 D24 0.01985 -0.00004 0.00311 -0.00458 -0.00146 0.01838 D25 -1.11134 0.00014 0.00331 -0.00297 0.00034 -1.11100 D26 2.00404 0.00005 0.00346 -0.00453 -0.00106 2.00298 D27 0.92546 0.00017 0.00328 -0.00189 0.00140 0.92686 D28 -2.24234 0.00008 0.00343 -0.00344 -0.00001 -2.24234 D29 1.05402 -0.00015 -0.00289 -0.00326 -0.00616 1.04787 D30 -3.11229 -0.00008 -0.00215 -0.00352 -0.00567 -3.11796 D31 -0.98875 -0.00004 -0.00242 -0.00282 -0.00523 -0.99398 D32 -0.87652 -0.00019 -0.00014 -0.00410 -0.00424 -0.88076 D33 2.26708 -0.00017 -0.00340 0.00063 -0.00276 2.26432 D34 3.13984 -0.00002 0.00077 -0.00248 -0.00171 3.13813 D35 0.00025 0.00000 -0.00249 0.00225 -0.00023 0.00002 D36 1.13798 0.00002 0.00282 -0.00291 -0.00009 1.13789 D37 -2.00160 0.00004 -0.00044 0.00182 0.00139 -2.00022 D38 -0.07423 0.00009 0.00160 0.00453 0.00613 -0.06810 D39 1.86718 0.00016 0.00165 0.00523 0.00688 1.87406 D40 0.00301 -0.00005 -0.00260 0.00372 0.00112 0.00413 D41 -3.12402 -0.00005 -0.00243 -0.00021 -0.00264 -3.12665 D42 -3.14067 -0.00007 0.00079 -0.00121 -0.00042 -3.14109 D43 0.01549 -0.00008 0.00097 -0.00514 -0.00418 0.01131 D44 3.14055 -0.00010 0.00088 -0.00763 -0.00675 3.13380 D45 0.01062 -0.00002 -0.00076 -0.00188 -0.00263 0.00799 D46 0.00124 -0.00008 -0.00282 -0.00225 -0.00507 -0.00383 D47 -3.12870 0.00000 -0.00446 0.00350 -0.00095 -3.12965 D48 -3.11766 -0.00001 0.00087 -0.00354 -0.00268 -3.12033 D49 0.00470 0.00001 -0.00042 -0.00056 -0.00098 0.00372 D50 0.00794 0.00000 0.00067 0.00077 0.00145 0.00939 D51 3.13030 0.00001 -0.00062 0.00376 0.00314 3.13344 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.025366 0.001800 NO RMS Displacement 0.004164 0.001200 NO Predicted change in Energy=-1.433557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899263 0.314095 -0.240338 2 6 0 -0.417479 0.140827 -0.203670 3 6 0 -1.269178 2.638357 -0.132986 4 6 0 -2.347413 1.579791 -0.229077 5 1 0 -2.525227 -0.568992 -0.280586 6 1 0 -3.381962 1.886194 -0.255485 7 1 0 -1.644873 3.679562 -0.077757 8 1 0 -0.087611 -0.912615 -0.228490 9 16 0 0.124302 0.946624 1.407991 10 8 0 1.575581 1.053450 1.362015 11 8 0 -0.617622 2.452862 1.143300 12 6 0 -0.243842 2.396377 -1.237523 13 6 0 0.232355 0.990817 -1.268534 14 6 0 0.154858 3.368489 -2.058182 15 1 0 0.884985 3.222586 -2.843289 16 1 0 -0.206412 4.385608 -1.999530 17 6 0 1.140051 0.508114 -2.120464 18 1 0 1.627079 1.109288 -2.874902 19 1 0 1.475491 -0.518288 -2.117824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492331 0.000000 3 C 2.410544 2.639706 0.000000 4 C 1.342740 2.407469 1.514063 0.000000 5 H 1.083187 2.225390 3.447685 2.156742 0.000000 6 H 2.161046 3.440516 2.246021 1.079293 2.600492 7 H 3.378981 3.747665 1.108289 2.219346 4.343543 8 H 2.187931 1.104160 3.743611 3.364341 2.462268 9 S 2.685498 1.881565 2.679246 3.031545 3.488322 10 O 3.897271 2.693797 3.583240 4.265968 4.706069 11 O 2.851558 2.683262 1.444936 2.374416 3.846818 12 C 2.840897 2.487269 1.526391 2.471595 3.861846 13 C 2.461490 1.509537 2.501691 2.842985 3.318630 14 C 4.105276 3.766243 2.503468 3.578606 5.083941 15 H 4.794446 4.261601 3.511053 4.470042 5.707282 16 H 4.747390 4.613873 2.768817 3.948543 5.734085 17 C 3.579098 2.496977 3.780527 4.109529 4.240232 18 H 4.473069 3.500516 4.271354 4.797744 5.175785 19 H 3.950542 2.771597 4.630032 4.752251 4.402699 6 7 8 9 10 6 H 0.000000 7 H 2.503045 0.000000 8 H 4.322824 4.851379 0.000000 9 S 3.992973 3.578600 2.485910 0.000000 10 O 5.280814 4.397809 3.026769 1.455931 0.000000 11 O 3.149490 2.012714 3.672759 1.699784 2.610809 12 C 3.327534 2.225872 3.462945 3.039089 3.445483 13 C 3.858919 3.488736 2.192516 2.679070 2.954313 14 C 4.237453 2.694045 4.662019 4.228560 4.367563 15 H 5.166190 3.775868 4.988288 4.881806 4.781910 16 H 4.401464 2.502176 5.587653 4.852544 5.057545 17 C 5.081914 4.688979 2.665556 3.697841 3.551723 18 H 5.705736 5.013582 3.745898 4.541803 4.237598 19 H 5.731029 5.614311 2.483620 4.050068 3.819641 11 12 13 14 15 11 O 0.000000 12 C 2.410648 0.000000 13 C 2.945671 1.484360 0.000000 14 C 3.418272 1.333208 2.506566 0.000000 15 H 4.329342 2.129638 2.808305 1.082020 0.000000 16 H 3.712409 2.130515 3.500211 1.080965 1.804355 17 C 4.186121 2.502055 1.335177 3.025926 2.820619 18 H 4.794771 2.799635 2.130660 2.817527 2.240030 19 H 4.883010 3.496614 2.131684 4.105443 3.856052 16 17 18 19 16 H 0.000000 17 C 4.106402 0.000000 18 H 3.855158 1.080641 0.000000 19 H 5.185652 1.079828 1.801430 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 -0.349107 -0.990196 1.702836 2 6 0 -0.457448 0.398393 1.166986 3 6 0 0.457040 -1.404096 -0.530891 4 6 0 0.137022 -1.914019 0.858337 5 1 0 -0.654093 -1.178382 2.725021 6 1 0 0.285839 -2.959750 1.080085 7 1 0 0.814667 -2.178590 -1.238398 8 1 0 -0.847634 1.131534 1.894605 9 16 0 -1.628810 0.261396 -0.299107 10 8 0 -1.551521 1.522160 -1.023149 11 8 0 -0.793327 -0.974486 -1.113865 12 6 0 1.374510 -0.190313 -0.409041 13 6 0 0.851797 0.819731 0.544850 14 6 0 2.507829 -0.087439 -1.103627 15 1 0 3.170157 0.765747 -1.039091 16 1 0 2.852829 -0.839736 -1.798976 17 6 0 1.443249 1.982288 0.830056 18 1 0 2.370302 2.305015 0.378166 19 1 0 1.038322 2.704343 1.523381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3564209 1.1217617 0.9698410 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 352.8717161154 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001227 -0.001299 -0.003176 Ang= 0.42 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) = -0.323536396681E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9991 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 -0.000220633 -0.000078513 -0.000016146 2 6 0.000207250 0.000241545 0.000509380 3 6 -0.000090022 0.000047664 0.000304193 4 6 0.000014030 -0.000118296 0.000066058 5 1 0.000049093 -0.000002488 0.000108866 6 1 -0.000066651 0.000051582 -0.000112251 7 1 -0.000014982 0.000045525 -0.000069964 8 1 0.000055426 -0.000058487 -0.000100746 9 16 0.000006744 -0.000680848 -0.000296195 10 8 0.000002032 0.000006705 0.000067111 11 8 -0.000133043 0.000472963 -0.000281366 12 6 0.000100195 -0.000015833 0.000163779 13 6 -0.000129762 0.000021951 -0.000086004 14 6 0.000166213 0.000151775 0.000024408 15 1 -0.000059419 0.000000950 -0.000090206 16 1 -0.000033197 0.000042688 -0.000045391 17 6 0.000028057 -0.000104678 -0.000156869 18 1 0.000046845 -0.000000681 -0.000002848 19 1 0.000071825 -0.000023524 0.000014192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680848 RMS 0.000169922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468477 RMS 0.000086135 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.64D-05 DEPred=-1.43D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 4.0363D+00 1.0395D-01 Trust test= 1.15D+00 RLast= 3.46D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00578 0.00733 0.00954 0.01274 0.01598 Eigenvalues --- 0.01804 0.02199 0.02465 0.02681 0.02696 Eigenvalues --- 0.02857 0.03441 0.04864 0.05263 0.06577 Eigenvalues --- 0.06819 0.07766 0.09678 0.10995 0.11279 Eigenvalues --- 0.13101 0.14794 0.15706 0.15999 0.16000 Eigenvalues --- 0.16001 0.16024 0.18247 0.20640 0.21858 Eigenvalues --- 0.24991 0.25010 0.26306 0.27241 0.28101 Eigenvalues --- 0.28673 0.29588 0.31239 0.31316 0.31482 Eigenvalues --- 0.31931 0.34988 0.37228 0.37229 0.37248 Eigenvalues --- 0.37322 0.40769 0.53023 0.54199 0.70849 Eigenvalues --- 0.86055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.09024358D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83856 0.64175 -0.27229 -0.13479 -0.07323 Iteration 1 RMS(Cart)= 0.00181945 RMS(Int)= 0.00001044 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00001017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82010 0.00017 -0.00010 0.00083 0.00073 2.82083 R2 2.53741 0.00006 -0.00072 0.00053 -0.00018 2.53723 R3 2.04693 -0.00003 -0.00006 -0.00004 -0.00010 2.04682 R4 2.08656 0.00007 -0.00008 0.00039 0.00031 2.08687 R5 3.55564 -0.00039 -0.00061 -0.00228 -0.00290 3.55274 R6 2.85261 0.00015 0.00007 0.00045 0.00052 2.85313 R7 2.86116 0.00013 0.00015 0.00024 0.00039 2.86156 R8 2.09436 0.00004 -0.00006 0.00022 0.00017 2.09453 R9 2.73053 -0.00019 0.00007 -0.00082 -0.00075 2.72978 R10 2.88446 0.00013 0.00008 0.00008 0.00016 2.88462 R11 2.03957 0.00008 -0.00030 0.00028 -0.00002 2.03954 R12 2.75131 0.00000 0.00007 0.00004 0.00011 2.75142 R13 3.21213 0.00047 0.00187 0.00126 0.00313 3.21525 R14 2.80503 0.00015 0.00025 -0.00007 0.00017 2.80520 R15 2.51940 0.00023 0.00020 0.00000 0.00020 2.51960 R16 2.52312 0.00024 0.00014 0.00005 0.00019 2.52331 R17 2.04472 0.00003 0.00001 -0.00001 0.00000 2.04473 R18 2.04273 0.00005 -0.00005 0.00008 0.00003 2.04275 R19 2.04211 0.00002 0.00003 0.00000 0.00002 2.04214 R20 2.04058 0.00004 -0.00007 0.00009 0.00002 2.04060 A1 2.02710 -0.00001 0.00023 -0.00057 -0.00035 2.02675 A2 2.07152 -0.00004 -0.00006 -0.00013 -0.00023 2.07129 A3 2.18453 0.00005 -0.00006 0.00069 0.00059 2.18512 A4 1.98981 0.00000 -0.00039 0.00010 -0.00029 1.98952 A5 1.83095 -0.00001 0.00058 -0.00069 -0.00011 1.83084 A6 1.92275 0.00001 -0.00045 -0.00013 -0.00058 1.92217 A7 1.91965 -0.00001 -0.00059 0.00054 -0.00005 1.91959 A8 1.97442 -0.00005 0.00072 -0.00106 -0.00034 1.97407 A9 1.81227 0.00006 0.00016 0.00142 0.00158 1.81385 A10 2.00269 0.00002 -0.00013 -0.00018 -0.00032 2.00237 A11 1.86234 -0.00003 0.00101 0.00050 0.00151 1.86385 A12 1.89823 0.00002 -0.00040 -0.00023 -0.00063 1.89760 A13 1.80231 0.00005 -0.00049 0.00084 0.00035 1.80265 A14 1.99622 -0.00005 0.00011 -0.00056 -0.00045 1.99576 A15 1.89221 -0.00002 0.00000 -0.00023 -0.00023 1.89198 A16 2.00632 0.00002 -0.00004 0.00017 0.00011 2.00643 A17 2.19854 0.00002 -0.00006 0.00031 0.00020 2.19874 A18 2.07795 -0.00003 0.00028 -0.00049 -0.00026 2.07769 A19 1.86648 0.00006 0.00054 0.00080 0.00135 1.86783 A20 1.69152 0.00002 0.00019 0.00004 0.00023 1.69175 A21 1.94459 -0.00003 -0.00205 -0.00028 -0.00232 1.94227 A22 2.03546 -0.00005 -0.00095 -0.00006 -0.00102 2.03444 A23 1.96139 0.00001 0.00000 -0.00010 -0.00011 1.96128 A24 2.13025 -0.00004 0.00009 -0.00006 0.00003 2.13028 A25 2.19155 0.00004 -0.00008 0.00016 0.00008 2.19163 A26 1.96097 -0.00002 -0.00019 0.00009 -0.00011 1.96086 A27 2.14028 -0.00004 0.00013 -0.00026 -0.00012 2.14015 A28 2.18189 0.00006 0.00006 0.00017 0.00023 2.18212 A29 2.15330 0.00002 0.00000 0.00006 0.00006 2.15336 A30 2.15644 0.00002 -0.00005 -0.00001 -0.00005 2.15639 A31 1.97335 -0.00004 0.00007 -0.00005 0.00002 1.97337 A32 2.15403 0.00002 -0.00004 0.00000 -0.00003 2.15400 A33 2.15707 0.00002 -0.00003 0.00003 0.00000 2.15707 A34 1.97196 -0.00004 0.00005 -0.00004 0.00001 1.97197 D1 -3.12743 0.00007 -0.00022 0.00259 0.00237 -3.12507 D2 1.05467 0.00009 0.00034 0.00234 0.00267 1.05734 D3 -0.88587 0.00002 0.00005 0.00111 0.00116 -0.88471 D4 0.00665 0.00005 -0.00037 0.00315 0.00278 0.00942 D5 -2.09443 0.00007 0.00019 0.00289 0.00308 -2.09135 D6 2.24821 0.00000 -0.00010 0.00167 0.00157 2.24978 D7 -0.03465 -0.00003 -0.00100 -0.00222 -0.00322 -0.03787 D8 3.13676 -0.00006 -0.00350 -0.00166 -0.00516 3.13161 D9 3.11500 -0.00001 -0.00084 -0.00281 -0.00365 3.11135 D10 0.00323 -0.00005 -0.00334 -0.00225 -0.00559 -0.00236 D11 -2.93901 -0.00004 0.00261 -0.00161 0.00099 -2.93802 D12 -0.93315 -0.00005 0.00062 -0.00168 -0.00106 -0.93421 D13 1.19719 -0.00002 0.00304 -0.00161 0.00143 1.19862 D14 -3.08013 -0.00004 0.00105 -0.00167 -0.00062 -3.08075 D15 -0.92045 0.00000 0.00240 -0.00145 0.00096 -0.91949 D16 1.08541 -0.00001 0.00041 -0.00151 -0.00110 1.08432 D17 0.87108 0.00003 0.00101 0.00128 0.00229 0.87337 D18 -2.28102 0.00000 0.00055 0.00129 0.00183 -2.27919 D19 3.12104 0.00000 0.00069 0.00044 0.00113 3.12216 D20 -0.03107 -0.00002 0.00023 0.00045 0.00067 -0.03040 D21 -1.08159 0.00000 0.00045 0.00142 0.00187 -1.07972 D22 2.04949 -0.00002 -0.00002 0.00143 0.00142 2.05091 D23 -3.09559 -0.00003 0.00061 0.00058 0.00120 -3.09440 D24 0.01838 0.00000 0.00292 0.00008 0.00300 0.02138 D25 -1.11100 0.00003 0.00058 0.00183 0.00242 -1.10858 D26 2.00298 0.00005 0.00289 0.00133 0.00422 2.00720 D27 0.92686 0.00000 0.00092 0.00171 0.00263 0.92949 D28 -2.24234 0.00003 0.00323 0.00120 0.00443 -2.23791 D29 1.04787 -0.00003 0.00000 -0.00135 -0.00135 1.04652 D30 -3.11796 0.00001 0.00007 -0.00091 -0.00084 -3.11880 D31 -0.99398 -0.00003 -0.00007 -0.00123 -0.00129 -0.99528 D32 -0.88076 0.00005 0.00037 0.00052 0.00089 -0.87987 D33 2.26432 0.00001 -0.00163 0.00104 -0.00058 2.26373 D34 3.13813 0.00005 0.00081 0.00143 0.00224 3.14037 D35 0.00002 0.00000 -0.00119 0.00195 0.00077 0.00078 D36 1.13789 0.00002 0.00136 0.00087 0.00222 1.14012 D37 -2.00022 -0.00002 -0.00064 0.00139 0.00075 -1.99947 D38 -0.06810 0.00003 -0.00040 0.00145 0.00104 -0.06706 D39 1.87406 0.00010 -0.00029 0.00228 0.00198 1.87605 D40 0.00413 -0.00006 -0.00113 -0.00162 -0.00275 0.00138 D41 -3.12665 -0.00004 -0.00066 -0.00162 -0.00228 -3.12893 D42 -3.14109 -0.00001 0.00095 -0.00217 -0.00122 3.14088 D43 0.01131 0.00001 0.00143 -0.00217 -0.00074 0.01057 D44 3.13380 0.00011 0.00126 0.00075 0.00201 3.13581 D45 0.00799 -0.00001 -0.00029 -0.00018 -0.00047 0.00752 D46 -0.00383 0.00006 -0.00101 0.00134 0.00033 -0.00350 D47 -3.12965 -0.00006 -0.00256 0.00042 -0.00214 -3.13179 D48 -3.12033 0.00004 0.00096 0.00005 0.00101 -3.11933 D49 0.00372 -0.00003 -0.00019 -0.00062 -0.00081 0.00291 D50 0.00939 0.00001 0.00043 0.00006 0.00049 0.00988 D51 3.13344 -0.00006 -0.00071 -0.00061 -0.00133 3.13211 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.011727 0.001800 NO RMS Displacement 0.001820 0.001200 NO Predicted change in Energy=-4.139754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898855 0.313736 -0.239337 2 6 0 -0.416615 0.141031 -0.202693 3 6 0 -1.268966 2.638257 -0.132312 4 6 0 -2.346981 1.579359 -0.230454 5 1 0 -2.524284 -0.569766 -0.277285 6 1 0 -3.381316 1.885987 -0.261690 7 1 0 -1.645302 3.679365 -0.077877 8 1 0 -0.086561 -0.912515 -0.227912 9 16 0 0.124100 0.945367 1.408266 10 8 0 1.575272 1.054998 1.363767 11 8 0 -0.617602 2.453612 1.143745 12 6 0 -0.242979 2.396842 -1.236483 13 6 0 0.232090 0.990836 -1.268780 14 6 0 0.155878 3.369331 -2.056793 15 1 0 0.885089 3.223441 -2.842757 16 1 0 -0.206051 4.386239 -1.998303 17 6 0 1.138229 0.507471 -2.122148 18 1 0 1.625092 1.108522 -2.876809 19 1 0 1.473582 -0.518970 -2.119474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492718 0.000000 3 C 2.410728 2.639621 0.000000 4 C 1.342645 2.407462 1.514270 0.000000 5 H 1.083133 2.225548 3.447934 2.156934 0.000000 6 H 2.161056 3.440611 2.246034 1.079280 2.601051 7 H 3.379026 3.747674 1.108376 2.219383 4.343672 8 H 2.188203 1.104323 3.743688 3.364363 2.462196 9 S 2.684381 1.880032 2.679531 3.032093 3.485778 10 O 3.897303 2.693835 3.582548 4.266212 4.705238 11 O 2.851946 2.683528 1.444537 2.375604 3.846502 12 C 2.841752 2.487480 1.526474 2.471274 3.863311 13 C 2.461533 1.509811 2.501745 2.841845 3.319057 14 C 4.106304 3.766611 2.503653 3.578242 5.085902 15 H 4.795260 4.262115 3.511255 4.469162 5.709106 16 H 4.748139 4.614146 2.768963 3.948094 5.735686 17 C 3.578601 2.497223 3.780778 4.107814 4.240043 18 H 4.472823 3.500786 4.271759 4.796065 5.176050 19 H 3.949892 2.771731 4.630169 4.750587 4.402179 6 7 8 9 10 6 H 0.000000 7 H 2.502746 0.000000 8 H 4.322981 4.851551 0.000000 9 S 3.995180 3.579686 2.484589 0.000000 10 O 5.282085 4.397470 3.027579 1.455987 0.000000 11 O 3.152072 2.012709 3.673453 1.701440 2.610216 12 C 3.325710 2.225700 3.463167 3.039115 3.444979 13 C 3.856453 3.488702 2.192644 2.679609 2.956105 14 C 4.234908 2.693785 4.662379 4.228858 4.367041 15 H 5.162645 3.775620 4.988752 4.882614 4.782608 16 H 4.398794 2.501829 5.587965 4.853175 5.057054 17 C 5.078178 4.689136 2.665445 3.699193 3.555614 18 H 5.701528 5.013854 3.745797 4.543287 4.241206 19 H 5.727584 5.614408 2.483331 4.050967 3.823700 11 12 13 14 15 11 O 0.000000 12 C 2.410197 0.000000 13 C 2.946518 1.484449 0.000000 14 C 3.417639 1.333316 2.506793 0.000000 15 H 4.329309 2.129770 2.808618 1.082022 0.000000 16 H 3.711723 2.130594 3.500419 1.080979 1.804380 17 C 4.187656 2.502371 1.335277 3.026471 2.821321 18 H 4.796227 2.800023 2.130742 2.818203 2.240903 19 H 4.884454 3.496887 2.131783 4.105990 3.856825 16 17 18 19 16 H 0.000000 17 C 4.106977 0.000000 18 H 3.855941 1.080653 0.000000 19 H 5.186224 1.079838 1.801455 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 -0.349536 -0.988566 1.703519 2 6 0 -0.457868 0.399771 1.165939 3 6 0 0.456790 -1.404338 -0.529994 4 6 0 0.138760 -1.912511 0.860556 5 1 0 -0.656657 -1.175754 2.725192 6 1 0 0.292261 -2.957085 1.084495 7 1 0 0.815120 -2.179731 -1.236297 8 1 0 -0.847726 1.133714 1.893172 9 16 0 -1.629311 0.261267 -0.297979 10 8 0 -1.552524 1.519956 -1.025786 11 8 0 -0.793154 -0.975812 -1.113684 12 6 0 1.374012 -0.190068 -0.410088 13 6 0 0.852311 0.820066 0.544399 14 6 0 2.507059 -0.087679 -1.105394 15 1 0 3.170091 0.764965 -1.040907 16 1 0 2.852134 -0.840951 -1.799671 17 6 0 1.444732 1.982057 0.830369 18 1 0 2.371849 2.304484 0.378366 19 1 0 1.039758 2.704537 1.523238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3564695 1.1210882 0.9699341 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 352.8555394877 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000401 -0.000121 -0.000069 Ang= 0.05 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) = -0.323572891121E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9991 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 -0.000043801 -0.000116815 -0.000010060 2 6 0.000056274 0.000146036 0.000262415 3 6 -0.000024190 0.000096461 0.000153146 4 6 0.000047731 -0.000033628 0.000122604 5 1 0.000030953 0.000009805 0.000005416 6 1 -0.000082960 0.000038155 0.000014369 7 1 -0.000013099 0.000017052 -0.000031849 8 1 0.000030636 -0.000027077 -0.000123611 9 16 -0.000020296 -0.000124729 -0.000106481 10 8 -0.000025877 -0.000046635 0.000051249 11 8 -0.000102193 0.000058017 -0.000240276 12 6 0.000073749 -0.000039314 -0.000053571 13 6 0.000013252 0.000017440 -0.000015092 14 6 0.000012219 -0.000007561 0.000010533 15 1 -0.000011283 0.000013113 -0.000030969 16 1 0.000025602 0.000047387 0.000005800 17 6 0.000004642 -0.000010107 0.000032840 18 1 0.000003542 -0.000013421 -0.000024310 19 1 0.000025098 -0.000024180 -0.000022154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262415 RMS 0.000073978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195887 RMS 0.000043019 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -3.65D-06 DEPred=-4.14D-06 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 4.0363D+00 5.0429D-02 Trust test= 8.82D-01 RLast= 1.68D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00605 0.00827 0.00979 0.01242 0.01650 Eigenvalues --- 0.01757 0.02180 0.02456 0.02682 0.02701 Eigenvalues --- 0.02953 0.03411 0.04959 0.05359 0.06704 Eigenvalues --- 0.06866 0.07732 0.09653 0.10942 0.11498 Eigenvalues --- 0.12744 0.14543 0.15778 0.16000 0.16000 Eigenvalues --- 0.16001 0.16029 0.18327 0.20585 0.21449 Eigenvalues --- 0.24920 0.25033 0.25950 0.26924 0.28216 Eigenvalues --- 0.28732 0.29619 0.31236 0.31311 0.31483 Eigenvalues --- 0.31903 0.34905 0.37227 0.37229 0.37232 Eigenvalues --- 0.37314 0.41466 0.53459 0.54383 0.69982 Eigenvalues --- 0.86071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.95863249D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15100 -0.07385 -0.17225 0.07229 0.02281 Iteration 1 RMS(Cart)= 0.00086978 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82083 0.00003 0.00022 -0.00002 0.00020 2.82102 R2 2.53723 0.00006 0.00010 -0.00023 -0.00013 2.53710 R3 2.04682 -0.00003 0.00001 -0.00015 -0.00014 2.04669 R4 2.08687 0.00004 0.00010 0.00008 0.00018 2.08705 R5 3.55274 -0.00015 -0.00068 -0.00080 -0.00148 3.55126 R6 2.85313 0.00004 0.00001 0.00026 0.00027 2.85340 R7 2.86156 0.00004 0.00000 0.00037 0.00037 2.86192 R8 2.09453 0.00002 0.00004 0.00008 0.00012 2.09465 R9 2.72978 -0.00020 -0.00026 -0.00033 -0.00059 2.72919 R10 2.88462 0.00013 -0.00005 0.00055 0.00051 2.88513 R11 2.03954 0.00009 0.00004 0.00015 0.00019 2.03973 R12 2.75142 -0.00003 0.00006 -0.00009 -0.00003 2.75138 R13 3.21525 0.00010 0.00073 0.00040 0.00113 3.21638 R14 2.80520 0.00004 -0.00005 0.00010 0.00005 2.80525 R15 2.51960 0.00006 -0.00004 0.00020 0.00016 2.51977 R16 2.52331 0.00005 -0.00004 0.00018 0.00014 2.52345 R17 2.04473 0.00001 -0.00001 0.00003 0.00002 2.04475 R18 2.04275 0.00004 0.00000 0.00008 0.00008 2.04283 R19 2.04214 0.00001 0.00000 0.00003 0.00002 2.04216 R20 2.04060 0.00003 0.00000 0.00007 0.00007 2.04067 A1 2.02675 -0.00001 -0.00009 -0.00012 -0.00021 2.02654 A2 2.07129 -0.00002 0.00003 -0.00025 -0.00021 2.07108 A3 2.18512 0.00002 0.00005 0.00037 0.00043 2.18555 A4 1.98952 -0.00001 -0.00009 -0.00015 -0.00024 1.98928 A5 1.83084 -0.00005 -0.00004 -0.00013 -0.00018 1.83067 A6 1.92217 0.00005 -0.00012 -0.00005 -0.00017 1.92200 A7 1.91959 0.00004 0.00009 0.00059 0.00068 1.92027 A8 1.97407 -0.00006 -0.00013 -0.00078 -0.00091 1.97317 A9 1.81385 0.00004 0.00035 0.00067 0.00101 1.81486 A10 2.00237 0.00000 -0.00009 -0.00007 -0.00016 2.00221 A11 1.86385 -0.00008 0.00008 -0.00017 -0.00008 1.86377 A12 1.89760 0.00005 -0.00011 0.00044 0.00033 1.89793 A13 1.80265 0.00004 0.00012 0.00028 0.00040 1.80305 A14 1.99576 -0.00001 -0.00012 -0.00006 -0.00018 1.99558 A15 1.89198 -0.00001 0.00018 -0.00050 -0.00032 1.89166 A16 2.00643 -0.00001 0.00000 0.00016 0.00016 2.00659 A17 2.19874 0.00002 0.00000 0.00012 0.00013 2.19887 A18 2.07769 -0.00001 -0.00002 -0.00027 -0.00028 2.07741 A19 1.86783 0.00003 0.00035 0.00009 0.00044 1.86827 A20 1.69175 -0.00003 0.00004 -0.00003 0.00001 1.69176 A21 1.94227 0.00001 -0.00062 0.00027 -0.00035 1.94191 A22 2.03444 0.00006 -0.00022 0.00008 -0.00014 2.03430 A23 1.96128 -0.00002 0.00005 -0.00020 -0.00015 1.96113 A24 2.13028 0.00000 -0.00001 0.00004 0.00003 2.13030 A25 2.19163 0.00002 -0.00004 0.00016 0.00012 2.19175 A26 1.96086 0.00000 -0.00004 0.00002 -0.00002 1.96084 A27 2.14015 -0.00004 -0.00001 -0.00017 -0.00018 2.13998 A28 2.18212 0.00003 0.00005 0.00015 0.00020 2.18232 A29 2.15336 0.00001 -0.00003 0.00014 0.00012 2.15347 A30 2.15639 0.00002 -0.00004 0.00010 0.00006 2.15645 A31 1.97337 -0.00003 0.00006 -0.00024 -0.00017 1.97320 A32 2.15400 0.00001 -0.00004 0.00009 0.00005 2.15405 A33 2.15707 0.00002 -0.00002 0.00015 0.00013 2.15720 A34 1.97197 -0.00003 0.00006 -0.00024 -0.00018 1.97179 D1 -3.12507 0.00004 0.00022 -0.00001 0.00021 -3.12485 D2 1.05734 0.00003 0.00019 -0.00056 -0.00037 1.05697 D3 -0.88471 -0.00001 -0.00014 -0.00124 -0.00137 -0.88608 D4 0.00942 0.00004 0.00026 0.00034 0.00060 0.01002 D5 -2.09135 0.00003 0.00024 -0.00022 0.00002 -2.09133 D6 2.24978 -0.00001 -0.00009 -0.00089 -0.00098 2.24880 D7 -0.03787 0.00004 -0.00001 0.00165 0.00164 -0.03623 D8 3.13161 0.00000 0.00001 0.00119 0.00120 3.13280 D9 3.11135 0.00004 -0.00005 0.00128 0.00123 3.11258 D10 -0.00236 0.00000 -0.00004 0.00082 0.00078 -0.00158 D11 -2.93802 -0.00007 0.00028 -0.00163 -0.00135 -2.93937 D12 -0.93421 -0.00006 -0.00028 -0.00133 -0.00160 -0.93581 D13 1.19862 -0.00005 0.00037 -0.00170 -0.00132 1.19730 D14 -3.08075 -0.00004 -0.00019 -0.00139 -0.00158 -3.08233 D15 -0.91949 -0.00002 0.00028 -0.00147 -0.00118 -0.92068 D16 1.08432 -0.00001 -0.00027 -0.00116 -0.00144 1.08288 D17 0.87337 -0.00001 0.00015 0.00041 0.00055 0.87392 D18 -2.27919 0.00000 0.00037 0.00050 0.00086 -2.27832 D19 3.12216 -0.00003 -0.00018 -0.00048 -0.00066 3.12150 D20 -0.03040 -0.00003 0.00004 -0.00038 -0.00035 -0.03074 D21 -1.07972 0.00001 0.00007 0.00025 0.00032 -1.07940 D22 2.05091 0.00001 0.00029 0.00034 0.00063 2.05154 D23 -3.09440 -0.00003 -0.00022 -0.00105 -0.00126 -3.09566 D24 0.02138 0.00000 -0.00023 -0.00061 -0.00084 0.02054 D25 -1.10858 -0.00003 -0.00007 -0.00084 -0.00091 -1.10949 D26 2.00720 0.00000 -0.00008 -0.00041 -0.00049 2.00671 D27 0.92949 -0.00006 0.00013 -0.00130 -0.00117 0.92833 D28 -2.23791 -0.00003 0.00012 -0.00086 -0.00075 -2.23866 D29 1.04652 0.00001 -0.00015 -0.00149 -0.00164 1.04487 D30 -3.11880 -0.00001 -0.00016 -0.00151 -0.00167 -3.12047 D31 -0.99528 0.00000 -0.00015 -0.00167 -0.00182 -0.99710 D32 -0.87987 0.00004 -0.00016 0.00057 0.00041 -0.87946 D33 2.26373 0.00004 0.00014 0.00076 0.00090 2.26464 D34 3.14037 0.00000 0.00017 0.00033 0.00050 3.14087 D35 0.00078 0.00000 0.00047 0.00052 0.00099 0.00178 D36 1.14012 -0.00003 -0.00002 0.00034 0.00031 1.14043 D37 -1.99947 -0.00003 0.00028 0.00053 0.00081 -1.99866 D38 -0.06706 0.00002 0.00029 0.00186 0.00215 -0.06491 D39 1.87605 0.00004 0.00052 0.00203 0.00255 1.87859 D40 0.00138 -0.00001 -0.00001 -0.00016 -0.00017 0.00121 D41 -3.12893 -0.00001 -0.00023 -0.00026 -0.00049 -3.12942 D42 3.14088 -0.00001 -0.00032 -0.00036 -0.00069 3.14020 D43 0.01057 -0.00002 -0.00055 -0.00046 -0.00101 0.00956 D44 3.13581 0.00002 -0.00036 0.00099 0.00062 3.13643 D45 0.00752 0.00003 -0.00019 0.00052 0.00032 0.00784 D46 -0.00350 0.00002 -0.00002 0.00120 0.00119 -0.00231 D47 -3.13179 0.00003 0.00015 0.00073 0.00089 -3.13090 D48 -3.11933 -0.00002 -0.00014 -0.00036 -0.00051 -3.11983 D49 0.00291 0.00000 -0.00012 -0.00027 -0.00039 0.00252 D50 0.00988 -0.00001 0.00011 -0.00026 -0.00016 0.00972 D51 3.13211 0.00000 0.00013 -0.00016 -0.00004 3.13208 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004706 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-8.817694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898609 0.313605 -0.239433 2 6 0 -0.416212 0.141451 -0.202331 3 6 0 -1.269067 2.638464 -0.132473 4 6 0 -2.346953 1.579072 -0.229680 5 1 0 -2.523448 -0.570197 -0.277987 6 1 0 -3.381426 1.885673 -0.260029 7 1 0 -1.645869 3.679501 -0.078597 8 1 0 -0.085947 -0.912104 -0.228511 9 16 0 0.123068 0.945003 1.408587 10 8 0 1.574341 1.053920 1.366257 11 8 0 -0.617213 2.454445 1.143071 12 6 0 -0.242934 2.397075 -1.236886 13 6 0 0.232275 0.991082 -1.268890 14 6 0 0.156142 3.369717 -2.057049 15 1 0 0.884920 3.223835 -2.843432 16 1 0 -0.205358 4.386804 -1.998223 17 6 0 1.138065 0.507223 -2.122462 18 1 0 1.624531 1.107799 -2.877774 19 1 0 1.473517 -0.519223 -2.119491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492821 0.000000 3 C 2.410961 2.639567 0.000000 4 C 1.342577 2.407335 1.514464 0.000000 5 H 1.083059 2.225447 3.448210 2.157044 0.000000 6 H 2.161150 3.440659 2.246113 1.079379 2.601490 7 H 3.379201 3.747687 1.108441 2.219493 4.343942 8 H 2.188201 1.104418 3.743732 3.364239 2.461861 9 S 2.683619 1.879248 2.679686 3.031001 3.484883 10 O 3.897138 2.693579 3.583565 4.266069 4.704590 11 O 2.852453 2.683364 1.444226 2.375442 3.847284 12 C 2.842010 2.487603 1.526743 2.471941 3.863281 13 C 2.461590 1.509952 2.501867 2.842201 3.318658 14 C 4.106769 3.766865 2.503986 3.579270 5.086078 15 H 4.795653 4.262564 3.511641 4.470118 5.709043 16 H 4.748831 4.614402 2.769332 3.949372 5.736255 17 C 3.578362 2.497292 3.781075 4.108142 4.239056 18 H 4.472595 3.500922 4.272297 4.796581 5.174968 19 H 3.949614 2.771835 4.630442 4.750812 4.401075 6 7 8 9 10 6 H 0.000000 7 H 2.502577 0.000000 8 H 4.323047 4.851666 0.000000 9 S 3.993823 3.580271 2.484477 0.000000 10 O 5.281690 4.398981 3.027390 1.455970 0.000000 11 O 3.151676 2.012801 3.673844 1.702037 2.610401 12 C 3.326547 2.225865 3.462966 3.039901 3.447159 13 C 3.857062 3.488813 2.192207 2.680100 2.957886 14 C 4.236279 2.693971 4.662205 4.229772 4.369580 15 H 5.163948 3.775823 4.988626 4.883971 4.785950 16 H 4.400499 2.502062 5.587895 4.853887 5.059167 17 C 5.078837 4.689458 2.664534 3.700024 3.558142 18 H 5.702393 5.014435 3.744909 4.544644 4.244670 19 H 5.728141 5.614721 2.482355 4.051543 3.825621 11 12 13 14 15 11 O 0.000000 12 C 2.409890 0.000000 13 C 2.946289 1.484474 0.000000 14 C 3.417100 1.333403 2.506969 0.000000 15 H 4.329039 2.129925 2.808971 1.082034 0.000000 16 H 3.710979 2.130744 3.500625 1.081022 1.804322 17 C 4.187646 2.502588 1.335350 3.026933 2.822032 18 H 4.796464 2.800388 2.130847 2.818870 2.241832 19 H 4.884481 3.497140 2.131953 4.106486 3.857593 16 17 18 19 16 H 0.000000 17 C 4.107477 0.000000 18 H 3.856679 1.080666 0.000000 19 H 5.186755 1.079874 1.801388 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 -0.349697 -0.986502 1.704362 2 6 0 -0.458005 0.401180 1.164802 3 6 0 0.457149 -1.404849 -0.528734 4 6 0 0.137783 -1.911560 0.862255 5 1 0 -0.656568 -1.171959 2.726347 6 1 0 0.290313 -2.956214 1.086957 7 1 0 0.816004 -2.181215 -1.233801 8 1 0 -0.847028 1.136197 1.891542 9 16 0 -1.629483 0.260500 -0.297874 10 8 0 -1.554722 1.518506 -1.027037 11 8 0 -0.791940 -0.976462 -1.113582 12 6 0 1.374708 -0.190400 -0.409797 13 6 0 0.852687 0.820731 0.543498 14 6 0 2.507804 -0.088661 -1.105286 15 1 0 3.171304 0.763659 -1.041139 16 1 0 2.852674 -0.842358 -1.799270 17 6 0 1.445176 1.982854 0.829132 18 1 0 2.372817 2.304730 0.377781 19 1 0 1.039886 2.706050 1.521125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3566644 1.1205676 0.9696683 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 352.8382581251 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000455 0.000029 -0.000050 Ang= 0.05 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) = -0.323584209606E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9991 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 0.000011371 -0.000108325 0.000046912 2 6 0.000044372 0.000056711 -0.000002101 3 6 0.000007865 0.000020345 0.000041908 4 6 0.000031804 0.000089968 0.000012380 5 1 -0.000007844 0.000000628 0.000017731 6 1 -0.000037906 0.000014080 -0.000001738 7 1 0.000007785 -0.000019283 -0.000024620 8 1 0.000022399 -0.000021650 -0.000062933 9 16 -0.000017497 0.000039059 -0.000021355 10 8 -0.000019464 -0.000034602 0.000035510 11 8 -0.000014388 -0.000020514 -0.000099713 12 6 0.000028312 0.000013395 -0.000044313 13 6 0.000029176 0.000021619 -0.000043634 14 6 -0.000051333 -0.000097382 0.000069548 15 1 0.000000311 0.000004813 0.000002085 16 1 0.000015178 0.000015691 0.000008964 17 6 -0.000055649 0.000035480 0.000084083 18 1 -0.000003207 -0.000006143 -0.000008522 19 1 0.000008715 -0.000003890 -0.000010193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108325 RMS 0.000039708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116380 RMS 0.000024944 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.13D-06 DEPred=-8.82D-07 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-03 DXNew= 4.0363D+00 2.4230D-02 Trust test= 1.28D+00 RLast= 8.08D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00594 0.00901 0.00978 0.01160 0.01350 Eigenvalues --- 0.01755 0.02243 0.02348 0.02681 0.02709 Eigenvalues --- 0.03083 0.03585 0.04929 0.05212 0.06684 Eigenvalues --- 0.07016 0.07567 0.09244 0.10928 0.11422 Eigenvalues --- 0.12702 0.14549 0.15728 0.15998 0.16001 Eigenvalues --- 0.16001 0.16035 0.18272 0.20663 0.21999 Eigenvalues --- 0.24711 0.25039 0.25613 0.26995 0.28475 Eigenvalues --- 0.29184 0.29788 0.31238 0.31255 0.31491 Eigenvalues --- 0.31713 0.34893 0.37217 0.37229 0.37230 Eigenvalues --- 0.37338 0.40990 0.53805 0.56586 0.72245 Eigenvalues --- 0.86062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.63319020D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30030 -0.24814 -0.07492 0.01371 0.00906 Iteration 1 RMS(Cart)= 0.00076520 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82102 0.00002 0.00007 0.00012 0.00018 2.82121 R2 2.53710 0.00008 -0.00003 0.00021 0.00019 2.53729 R3 2.04669 0.00000 -0.00004 0.00000 -0.00004 2.04664 R4 2.08705 0.00003 0.00007 0.00014 0.00020 2.08725 R5 3.55126 -0.00001 -0.00042 -0.00027 -0.00069 3.55057 R6 2.85340 -0.00002 0.00008 -0.00001 0.00007 2.85347 R7 2.86192 -0.00003 0.00014 -0.00007 0.00008 2.86200 R8 2.09465 -0.00002 0.00005 -0.00008 -0.00004 2.09461 R9 2.72919 -0.00008 -0.00023 -0.00004 -0.00026 2.72893 R10 2.88513 -0.00003 0.00015 -0.00021 -0.00006 2.88507 R11 2.03973 0.00004 0.00009 0.00009 0.00017 2.03991 R12 2.75138 -0.00002 0.00000 -0.00004 -0.00003 2.75135 R13 3.21638 -0.00001 0.00044 -0.00016 0.00027 3.21666 R14 2.80525 -0.00004 0.00003 -0.00027 -0.00024 2.80501 R15 2.51977 -0.00012 0.00007 -0.00025 -0.00018 2.51959 R16 2.52345 -0.00009 0.00006 -0.00019 -0.00013 2.52332 R17 2.04475 0.00000 0.00001 -0.00001 0.00000 2.04475 R18 2.04283 0.00001 0.00004 0.00002 0.00005 2.04289 R19 2.04216 0.00000 0.00001 -0.00001 0.00001 2.04217 R20 2.04067 0.00001 0.00003 0.00001 0.00004 2.04071 A1 2.02654 -0.00002 -0.00007 -0.00017 -0.00024 2.02630 A2 2.07108 0.00002 -0.00004 0.00010 0.00007 2.07114 A3 2.18555 0.00000 0.00010 0.00007 0.00017 2.18572 A4 1.98928 0.00000 -0.00011 0.00007 -0.00004 1.98923 A5 1.83067 -0.00003 -0.00017 -0.00050 -0.00067 1.83000 A6 1.92200 0.00002 0.00005 0.00011 0.00016 1.92216 A7 1.92027 0.00002 0.00030 0.00034 0.00064 1.92092 A8 1.97317 -0.00002 -0.00033 -0.00039 -0.00072 1.97245 A9 1.81486 0.00001 0.00031 0.00040 0.00071 1.81558 A10 2.00221 -0.00001 -0.00005 0.00002 -0.00004 2.00217 A11 1.86377 -0.00002 -0.00012 0.00013 0.00001 1.86378 A12 1.89793 0.00002 0.00016 -0.00005 0.00011 1.89803 A13 1.80305 0.00002 0.00020 0.00018 0.00039 1.80344 A14 1.99558 -0.00001 -0.00013 -0.00009 -0.00021 1.99537 A15 1.89166 -0.00001 -0.00008 -0.00018 -0.00025 1.89141 A16 2.00659 -0.00001 0.00005 0.00005 0.00010 2.00669 A17 2.19887 0.00001 0.00002 0.00000 0.00002 2.19888 A18 2.07741 0.00000 -0.00006 -0.00005 -0.00012 2.07730 A19 1.86827 0.00002 0.00020 0.00013 0.00033 1.86860 A20 1.69176 -0.00002 0.00000 -0.00004 -0.00005 1.69171 A21 1.94191 0.00001 -0.00024 0.00066 0.00042 1.94233 A22 2.03430 0.00003 -0.00006 0.00018 0.00012 2.03443 A23 1.96113 0.00002 -0.00002 -0.00001 -0.00003 1.96110 A24 2.13030 -0.00002 -0.00001 -0.00005 -0.00006 2.13025 A25 2.19175 0.00000 0.00003 0.00006 0.00009 2.19184 A26 1.96084 0.00000 -0.00002 0.00013 0.00011 1.96095 A27 2.13998 0.00000 -0.00006 -0.00009 -0.00015 2.13983 A28 2.18232 0.00001 0.00007 -0.00004 0.00003 2.18235 A29 2.15347 0.00000 0.00003 0.00001 0.00004 2.15351 A30 2.15645 0.00001 0.00003 0.00001 0.00004 2.15649 A31 1.97320 -0.00001 -0.00006 -0.00003 -0.00008 1.97311 A32 2.15405 0.00000 0.00001 0.00000 0.00001 2.15406 A33 2.15720 0.00001 0.00005 0.00006 0.00011 2.15732 A34 1.97179 -0.00001 -0.00006 -0.00006 -0.00012 1.97168 D1 -3.12485 0.00003 0.00028 0.00105 0.00132 -3.12353 D2 1.05697 0.00003 0.00007 0.00093 0.00100 1.05798 D3 -0.88608 0.00002 -0.00022 0.00067 0.00045 -0.88564 D4 0.01002 0.00002 0.00064 0.00110 0.00174 0.01176 D5 -2.09133 0.00001 0.00044 0.00098 0.00142 -2.08992 D6 2.24880 0.00001 0.00015 0.00072 0.00086 2.24966 D7 -0.03623 -0.00001 0.00031 -0.00077 -0.00047 -0.03669 D8 3.13280 -0.00002 -0.00006 -0.00032 -0.00038 3.13242 D9 3.11258 0.00001 -0.00009 -0.00082 -0.00091 3.11166 D10 -0.00158 0.00000 -0.00045 -0.00037 -0.00083 -0.00240 D11 -2.93937 -0.00004 -0.00029 -0.00165 -0.00193 -2.94130 D12 -0.93581 -0.00004 -0.00049 -0.00092 -0.00141 -0.93722 D13 1.19730 -0.00003 -0.00023 -0.00161 -0.00184 1.19546 D14 -3.08233 -0.00003 -0.00043 -0.00088 -0.00131 -3.08365 D15 -0.92068 -0.00003 -0.00017 -0.00156 -0.00173 -0.92241 D16 1.08288 -0.00002 -0.00038 -0.00083 -0.00121 1.08167 D17 0.87392 -0.00001 0.00015 -0.00003 0.00012 0.87405 D18 -2.27832 -0.00001 0.00015 -0.00032 -0.00017 -2.27849 D19 3.12150 -0.00001 -0.00022 -0.00017 -0.00038 3.12112 D20 -0.03074 -0.00001 -0.00022 -0.00046 -0.00068 -0.03142 D21 -1.07940 0.00001 0.00017 0.00029 0.00046 -1.07893 D22 2.05154 0.00001 0.00017 0.00000 0.00017 2.05171 D23 -3.09566 -0.00001 -0.00040 0.00038 -0.00002 -3.09568 D24 0.02054 -0.00001 -0.00006 -0.00004 -0.00010 0.02044 D25 -1.10949 -0.00001 -0.00025 0.00069 0.00044 -1.10905 D26 2.00671 0.00000 0.00009 0.00027 0.00036 2.00707 D27 0.92833 -0.00002 -0.00032 0.00053 0.00021 0.92853 D28 -2.23866 -0.00001 0.00002 0.00011 0.00013 -2.23853 D29 1.04487 0.00002 -0.00037 -0.00078 -0.00115 1.04372 D30 -3.12047 0.00001 -0.00038 -0.00061 -0.00099 -3.12146 D31 -0.99710 0.00001 -0.00045 -0.00070 -0.00115 -0.99825 D32 -0.87946 0.00001 0.00026 -0.00002 0.00024 -0.87922 D33 2.26464 0.00001 0.00034 0.00059 0.00094 2.26558 D34 3.14087 0.00000 0.00030 0.00007 0.00037 3.14123 D35 0.00178 0.00000 0.00038 0.00069 0.00107 0.00284 D36 1.14043 -0.00001 0.00016 0.00001 0.00017 1.14060 D37 -1.99866 -0.00001 0.00025 0.00062 0.00087 -1.99779 D38 -0.06491 0.00002 0.00053 0.00093 0.00146 -0.06345 D39 1.87859 0.00003 0.00069 0.00124 0.00193 1.88052 D40 0.00121 0.00000 -0.00016 -0.00013 -0.00029 0.00092 D41 -3.12942 0.00000 -0.00016 0.00017 0.00001 -3.12941 D42 3.14020 -0.00001 -0.00025 -0.00077 -0.00102 3.13918 D43 0.00956 -0.00001 -0.00025 -0.00047 -0.00072 0.00885 D44 3.13643 -0.00001 0.00042 -0.00074 -0.00031 3.13612 D45 0.00784 0.00001 0.00013 0.00012 0.00025 0.00809 D46 -0.00231 0.00000 0.00052 -0.00004 0.00048 -0.00183 D47 -3.13090 0.00002 0.00023 0.00082 0.00104 -3.12986 D48 -3.11983 -0.00001 -0.00005 -0.00019 -0.00024 -3.12008 D49 0.00252 0.00000 -0.00014 0.00020 0.00006 0.00258 D50 0.00972 -0.00001 -0.00005 -0.00052 -0.00057 0.00915 D51 3.13208 0.00000 -0.00014 -0.00013 -0.00027 3.13181 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003791 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-3.780204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898467 0.313368 -0.238848 2 6 0 -0.415903 0.141681 -0.202333 3 6 0 -1.269187 2.638544 -0.132939 4 6 0 -2.346930 1.578901 -0.229640 5 1 0 -2.523109 -0.570597 -0.276179 6 1 0 -3.381510 1.885461 -0.260019 7 1 0 -1.646190 3.679513 -0.079546 8 1 0 -0.085302 -0.911861 -0.229370 9 16 0 0.122384 0.944919 1.408647 10 8 0 1.573789 1.052563 1.368263 11 8 0 -0.616919 2.454854 1.142281 12 6 0 -0.243140 2.397139 -1.237384 13 6 0 0.232099 0.991286 -1.269259 14 6 0 0.156314 3.369902 -2.057069 15 1 0 0.885257 3.224172 -2.843327 16 1 0 -0.204601 4.387195 -1.997709 17 6 0 1.137818 0.507368 -2.122765 18 1 0 1.623858 1.107740 -2.878519 19 1 0 1.473560 -0.519004 -2.119617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492918 0.000000 3 C 2.411152 2.639552 0.000000 4 C 1.342675 2.407324 1.514504 0.000000 5 H 1.083036 2.225558 3.448394 2.157208 0.000000 6 H 2.161329 3.440773 2.246150 1.079471 2.601794 7 H 3.379341 3.747657 1.108421 2.219489 4.344086 8 H 2.188343 1.104526 3.743830 3.364351 2.462023 9 S 2.682710 1.878883 2.679799 3.030417 3.483398 10 O 3.896893 2.693576 3.584893 4.266423 4.703553 11 O 2.852340 2.683126 1.444086 2.375374 3.846940 12 C 2.842408 2.487623 1.526711 2.472042 3.863888 13 C 2.461834 1.509989 2.501708 2.842092 3.319165 14 C 4.107366 3.766814 2.503839 3.579582 5.087083 15 H 4.796375 4.262584 3.511522 4.470493 5.710296 16 H 4.749615 4.614371 2.769204 3.949957 5.737495 17 C 3.578520 2.497166 3.780871 4.107988 4.239608 18 H 4.472769 3.500838 4.272151 4.796426 5.175551 19 H 3.949772 2.771742 4.630298 4.750722 4.401623 6 7 8 9 10 6 H 0.000000 7 H 2.502504 0.000000 8 H 4.323302 4.851755 0.000000 9 S 3.993286 3.580583 2.484727 0.000000 10 O 5.282046 4.400600 3.027206 1.455951 0.000000 11 O 3.151764 2.012970 3.674074 1.702182 2.610879 12 C 3.326623 2.225673 3.462728 3.040400 3.449422 13 C 3.856978 3.488545 2.191821 2.680553 2.959799 14 C 4.236644 2.693599 4.661798 4.229997 4.371749 15 H 5.164390 3.775453 4.988139 4.884286 4.788262 16 H 4.401249 2.501668 5.587599 4.853808 5.060851 17 C 5.078709 4.689130 2.663678 3.700463 3.560138 18 H 5.702202 5.014128 3.744063 4.545407 4.247435 19 H 5.728112 5.614470 2.481415 4.051839 3.826902 11 12 13 14 15 11 O 0.000000 12 C 2.409533 0.000000 13 C 2.945911 1.484349 0.000000 14 C 3.416291 1.333310 2.506831 0.000000 15 H 4.328216 2.129863 2.808930 1.082033 0.000000 16 H 3.709918 2.130705 3.500507 1.081050 1.804295 17 C 4.187162 2.502435 1.335281 3.026841 2.822060 18 H 4.796106 2.800278 2.130792 2.818837 2.241887 19 H 4.884047 3.497040 2.131973 4.106415 3.857620 16 17 18 19 16 H 0.000000 17 C 4.107406 0.000000 18 H 3.856671 1.080669 0.000000 19 H 5.186703 1.079895 1.801338 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 -0.350286 -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 -1.629523 0.259406 -0.298028 10 8 0 -1.557303 1.517465 -1.027320 11 8 0 -0.790464 -0.976767 -1.113676 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 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569345 1.1202264 0.9694785 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 352.8311983306 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 Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 0.000059 -0.000225 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) = -0.323587912500E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9991 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 0.000018587 0.000040118 0.000030750 2 6 -0.000023827 -0.000027781 -0.000096694 3 6 -0.000021411 -0.000030152 -0.000013492 4 6 0.000015934 -0.000010872 0.000011550 5 1 -0.000009614 0.000009187 -0.000010010 6 1 0.000007041 -0.000010108 0.000006672 7 1 0.000002966 -0.000013814 0.000007883 8 1 -0.000000317 0.000008595 -0.000005688 9 16 0.000019140 0.000050627 0.000046680 10 8 -0.000030529 -0.000005839 0.000005575 11 8 0.000013316 -0.000001950 -0.000019127 12 6 -0.000006742 -0.000012835 0.000018407 13 6 -0.000005876 -0.000006791 0.000045798 14 6 0.000011865 0.000015099 0.000000261 15 1 -0.000001764 0.000002751 -0.000007457 16 1 -0.000002122 0.000001752 -0.000007330 17 6 0.000003819 -0.000009519 -0.000002985 18 1 0.000004851 -0.000001307 -0.000005805 19 1 0.000004683 0.000002839 -0.000004988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096694 RMS 0.000021599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052750 RMS 0.000011347 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -3.70D-07 DEPred=-3.78D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 6.84D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00626 0.00947 0.00967 0.01000 0.01346 Eigenvalues --- 0.01792 0.02244 0.02350 0.02681 0.02712 Eigenvalues --- 0.03139 0.03375 0.04949 0.05175 0.06716 Eigenvalues --- 0.06881 0.07567 0.09152 0.11082 0.11405 Eigenvalues --- 0.12744 0.14665 0.15659 0.15997 0.16000 Eigenvalues --- 0.16002 0.16037 0.18257 0.20716 0.22007 Eigenvalues --- 0.24753 0.25042 0.25726 0.27048 0.28569 Eigenvalues --- 0.29239 0.29871 0.31237 0.31264 0.31487 Eigenvalues --- 0.31814 0.35081 0.37226 0.37229 0.37242 Eigenvalues --- 0.37377 0.40542 0.53849 0.58144 0.71513 Eigenvalues --- 0.86040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.11068950D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96148 0.12764 -0.14995 0.03954 0.02128 Iteration 1 RMS(Cart)= 0.00036821 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82121 -0.00001 -0.00007 0.00002 -0.00005 2.82116 R2 2.53729 -0.00004 0.00000 -0.00004 -0.00004 2.53724 R3 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 R4 2.08725 -0.00001 -0.00002 -0.00001 -0.00002 2.08723 R5 3.55057 0.00005 0.00022 0.00008 0.00030 3.55087 R6 2.85347 -0.00003 -0.00002 -0.00005 -0.00007 2.85340 R7 2.86200 -0.00003 0.00002 -0.00011 -0.00009 2.86191 R8 2.09461 -0.00001 0.00000 -0.00005 -0.00005 2.09457 R9 2.72893 -0.00002 0.00000 -0.00002 -0.00002 2.72890 R10 2.88507 0.00000 0.00003 -0.00004 -0.00001 2.88505 R11 2.03991 -0.00001 0.00003 -0.00003 0.00000 2.03990 R12 2.75135 -0.00003 -0.00001 -0.00004 -0.00005 2.75130 R13 3.21666 -0.00003 -0.00018 0.00000 -0.00018 3.21648 R14 2.80501 0.00000 0.00001 -0.00001 0.00001 2.80502 R15 2.51959 0.00003 0.00002 0.00002 0.00004 2.51963 R16 2.52332 0.00002 0.00002 0.00002 0.00004 2.52335 R17 2.04475 0.00000 0.00001 0.00001 0.00001 2.04476 R18 2.04289 0.00000 0.00001 0.00000 0.00001 2.04290 R19 2.04217 0.00001 0.00000 0.00001 0.00002 2.04219 R20 2.04071 0.00000 0.00001 0.00000 0.00000 2.04071 A1 2.02630 0.00001 0.00002 0.00003 0.00005 2.02635 A2 2.07114 0.00001 0.00002 0.00004 0.00006 2.07120 A3 2.18572 -0.00002 -0.00004 -0.00007 -0.00011 2.18561 A4 1.98923 0.00001 -0.00001 0.00006 0.00005 1.98928 A5 1.83000 -0.00002 -0.00006 -0.00017 -0.00023 1.82977 A6 1.92216 0.00001 0.00011 0.00009 0.00021 1.92237 A7 1.92092 0.00001 0.00011 0.00001 0.00012 1.92103 A8 1.97245 -0.00001 -0.00006 0.00000 -0.00006 1.97239 A9 1.81558 0.00000 -0.00009 -0.00001 -0.00010 1.81547 A10 2.00217 0.00000 0.00002 -0.00004 -0.00002 2.00215 A11 1.86378 0.00000 -0.00020 0.00012 -0.00008 1.86370 A12 1.89803 0.00001 0.00013 0.00002 0.00014 1.89818 A13 1.80344 -0.00001 0.00004 -0.00006 -0.00002 1.80342 A14 1.99537 0.00000 -0.00001 0.00003 0.00002 1.99539 A15 1.89141 0.00000 0.00000 -0.00007 -0.00007 1.89134 A16 2.00669 0.00000 0.00000 -0.00001 0.00000 2.00668 A17 2.19888 -0.00001 -0.00002 -0.00001 -0.00003 2.19885 A18 2.07730 0.00001 0.00001 0.00002 0.00003 2.07733 A19 1.86860 0.00000 -0.00007 0.00000 -0.00007 1.86853 A20 1.69171 -0.00001 -0.00003 0.00000 -0.00003 1.69168 A21 1.94233 0.00001 0.00012 0.00006 0.00019 1.94252 A22 2.03443 0.00001 0.00009 0.00000 0.00008 2.03451 A23 1.96110 0.00000 0.00001 -0.00002 -0.00001 1.96108 A24 2.13025 0.00000 -0.00001 -0.00001 -0.00001 2.13023 A25 2.19184 0.00000 0.00000 0.00002 0.00003 2.19186 A26 1.96095 0.00000 0.00000 0.00002 0.00002 1.96097 A27 2.13983 0.00000 0.00000 -0.00001 -0.00001 2.13982 A28 2.18235 0.00000 0.00000 -0.00002 -0.00001 2.18233 A29 2.15351 0.00000 0.00001 0.00002 0.00003 2.15354 A30 2.15649 0.00000 0.00002 0.00002 0.00004 2.15653 A31 1.97311 -0.00001 -0.00002 -0.00004 -0.00006 1.97305 A32 2.15406 0.00000 0.00001 0.00002 0.00003 2.15408 A33 2.15732 0.00001 0.00002 0.00004 0.00006 2.15737 A34 1.97168 -0.00001 -0.00002 -0.00006 -0.00008 1.97159 D1 -3.12353 0.00000 -0.00008 0.00001 -0.00007 -3.12360 D2 1.05798 0.00000 -0.00016 0.00008 -0.00008 1.05789 D3 -0.88564 0.00001 -0.00007 0.00013 0.00007 -0.88557 D4 0.01176 -0.00001 0.00000 -0.00011 -0.00010 0.01166 D5 -2.08992 0.00000 -0.00008 -0.00004 -0.00012 -2.09003 D6 2.24966 0.00000 0.00001 0.00001 0.00003 2.24969 D7 -0.03669 0.00000 0.00027 0.00001 0.00028 -0.03642 D8 3.13242 0.00000 0.00031 0.00003 0.00034 3.13277 D9 3.11166 0.00001 0.00018 0.00013 0.00032 3.11198 D10 -0.00240 0.00000 0.00023 0.00016 0.00038 -0.00202 D11 -2.94130 0.00000 -0.00009 -0.00036 -0.00045 -2.94176 D12 -0.93722 0.00000 0.00001 -0.00029 -0.00028 -0.93751 D13 1.19546 0.00000 -0.00010 -0.00033 -0.00043 1.19503 D14 -3.08365 0.00000 0.00000 -0.00026 -0.00026 -3.08391 D15 -0.92241 0.00000 -0.00003 -0.00033 -0.00036 -0.92277 D16 1.08167 0.00000 0.00007 -0.00026 -0.00019 1.08148 D17 0.87405 -0.00002 -0.00017 -0.00034 -0.00051 0.87354 D18 -2.27849 -0.00001 -0.00018 -0.00022 -0.00039 -2.27889 D19 3.12112 -0.00001 -0.00013 -0.00019 -0.00032 3.12080 D20 -0.03142 0.00000 -0.00014 -0.00006 -0.00021 -0.03163 D21 -1.07893 0.00000 -0.00009 -0.00018 -0.00027 -1.07921 D22 2.05171 0.00001 -0.00010 -0.00006 -0.00016 2.05155 D23 -3.09568 0.00000 -0.00018 0.00003 -0.00015 -3.09583 D24 0.02044 0.00000 -0.00022 0.00001 -0.00021 0.02023 D25 -1.10905 -0.00001 -0.00025 0.00002 -0.00024 -1.10929 D26 2.00707 -0.00001 -0.00029 -0.00001 -0.00030 2.00677 D27 0.92853 -0.00001 -0.00030 0.00001 -0.00029 0.92824 D28 -2.23853 -0.00001 -0.00034 -0.00001 -0.00035 -2.23888 D29 1.04372 0.00000 0.00011 -0.00036 -0.00025 1.04348 D30 -3.12146 -0.00001 0.00006 -0.00038 -0.00032 -3.12178 D31 -0.99825 -0.00001 0.00007 -0.00041 -0.00034 -0.99858 D32 -0.87922 0.00001 0.00006 -0.00021 -0.00015 -0.87937 D33 2.26558 0.00000 0.00014 -0.00028 -0.00014 2.26544 D34 3.14123 0.00000 -0.00007 -0.00020 -0.00027 3.14097 D35 0.00284 0.00000 0.00001 -0.00026 -0.00026 0.00259 D36 1.14060 0.00001 -0.00011 -0.00010 -0.00021 1.14039 D37 -1.99779 0.00001 -0.00004 -0.00016 -0.00020 -1.99799 D38 -0.06345 0.00001 -0.00006 0.00047 0.00042 -0.06303 D39 1.88052 0.00001 -0.00011 0.00049 0.00038 1.88090 D40 0.00092 0.00001 0.00014 0.00033 0.00047 0.00140 D41 -3.12941 0.00000 0.00015 0.00021 0.00036 -3.12905 D42 3.13918 0.00001 0.00006 0.00040 0.00046 3.13964 D43 0.00885 0.00000 0.00007 0.00028 0.00035 0.00920 D44 3.13612 0.00001 0.00009 0.00016 0.00025 3.13637 D45 0.00809 0.00000 0.00010 -0.00020 -0.00010 0.00799 D46 -0.00183 0.00000 0.00018 0.00009 0.00026 -0.00157 D47 -3.12986 -0.00001 0.00019 -0.00028 -0.00009 -3.12995 D48 -3.12008 0.00000 -0.00004 -0.00005 -0.00009 -3.12017 D49 0.00258 0.00000 0.00003 -0.00016 -0.00013 0.00245 D50 0.00915 0.00000 -0.00005 0.00009 0.00004 0.00919 D51 3.13181 0.00000 0.00002 -0.00002 0.00000 3.13181 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001410 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-5.154238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,5) 1.083 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,9) 1.8789 -DE/DX = 0.0001 ! ! R6 R(2,13) 1.51 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,11) 1.4441 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5267 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,10) 1.456 -DE/DX = 0.0 ! ! R13 R(9,11) 1.7022 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4843 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3333 -DE/DX = 0.0 ! ! R16 R(13,17) 1.3353 -DE/DX = 0.0 ! ! R17 R(14,15) 1.082 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.0986 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6679 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2325 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9747 -DE/DX = 0.0 ! ! A5 A(1,2,9) 104.8514 -DE/DX = 0.0 ! ! A6 A(1,2,13) 110.1317 -DE/DX = 0.0 ! ! A7 A(8,2,9) 110.0604 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.013 -DE/DX = 0.0 ! ! A9 A(9,2,13) 104.0249 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7161 -DE/DX = 0.0 ! ! A11 A(4,3,11) 106.7867 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.7493 -DE/DX = 0.0 ! ! A13 A(7,3,11) 103.3296 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.3263 -DE/DX = 0.0 ! ! A15 A(11,3,12) 108.3698 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9747 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9868 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0203 -DE/DX = 0.0 ! ! A19 A(2,9,10) 107.063 -DE/DX = 0.0 ! ! A20 A(2,9,11) 96.928 -DE/DX = 0.0 ! ! A21 A(10,9,11) 111.2874 -DE/DX = 0.0 ! ! A22 A(3,11,9) 116.5641 -DE/DX = 0.0 ! ! A23 A(3,12,13) 112.3626 -DE/DX = 0.0 ! ! A24 A(3,12,14) 122.0542 -DE/DX = 0.0 ! ! A25 A(13,12,14) 125.5829 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.3542 -DE/DX = 0.0 ! ! A27 A(2,13,17) 122.6032 -DE/DX = 0.0 ! ! A28 A(12,13,17) 125.0393 -DE/DX = 0.0 ! ! A29 A(12,14,15) 123.3873 -DE/DX = 0.0 ! ! A30 A(12,14,16) 123.5578 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0509 -DE/DX = 0.0 ! ! A32 A(13,17,18) 123.4183 -DE/DX = 0.0 ! ! A33 A(13,17,19) 123.6053 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9687 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -178.9651 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 60.6176 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) -50.7432 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.674 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -119.7433 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) 128.896 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -2.1024 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.4746 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 178.2852 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.1378 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -168.5242 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) -53.699 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) 68.4949 -DE/DX = 0.0 ! ! D14 D(8,2,9,11) -176.6799 -DE/DX = 0.0 ! ! D15 D(13,2,9,10) -52.8501 -DE/DX = 0.0 ! ! D16 D(13,2,9,11) 61.9751 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) 50.0791 -DE/DX = 0.0 ! ! D18 D(1,2,13,17) -130.5481 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) 178.8269 -DE/DX = 0.0 ! ! D20 D(8,2,13,17) -1.8003 -DE/DX = 0.0 ! ! D21 D(9,2,13,12) -61.8183 -DE/DX = 0.0 ! ! D22 D(9,2,13,17) 117.5545 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -177.3694 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) 1.1713 -DE/DX = 0.0 ! ! D25 D(11,3,4,1) -63.544 -DE/DX = 0.0 ! ! D26 D(11,3,4,6) 114.9968 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) 53.201 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) -128.2582 -DE/DX = 0.0 ! ! D29 D(4,3,11,9) 59.801 -DE/DX = 0.0 ! ! D30 D(7,3,11,9) -178.8467 -DE/DX = 0.0 ! ! D31 D(12,3,11,9) -57.1955 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) -50.3756 -DE/DX = 0.0 ! ! D33 D(4,3,12,14) 129.8079 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) 179.9794 -DE/DX = 0.0 ! ! D35 D(7,3,12,14) 0.163 -DE/DX = 0.0 ! ! D36 D(11,3,12,13) 65.3517 -DE/DX = 0.0 ! ! D37 D(11,3,12,14) -114.4647 -DE/DX = 0.0 ! ! D38 D(2,9,11,3) -3.6352 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) 107.7459 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) 0.0529 -DE/DX = 0.0 ! ! D41 D(3,12,13,17) -179.3018 -DE/DX = 0.0 ! ! D42 D(14,12,13,2) 179.8616 -DE/DX = 0.0 ! ! D43 D(14,12,13,17) 0.507 -DE/DX = 0.0 ! ! D44 D(3,12,14,15) 179.6863 -DE/DX = 0.0 ! ! D45 D(3,12,14,16) 0.4635 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) -0.105 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) -179.3278 -DE/DX = 0.0 ! ! D48 D(2,13,17,18) -178.7673 -DE/DX = 0.0 ! ! D49 D(2,13,17,19) 0.148 -DE/DX = 0.0 ! ! D50 D(12,13,17,18) 0.5242 -DE/DX = 0.0 ! ! D51 D(12,13,17,19) 179.4395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898467 0.313368 -0.238848 2 6 0 -0.415903 0.141681 -0.202333 3 6 0 -1.269187 2.638544 -0.132939 4 6 0 -2.346930 1.578901 -0.229640 5 1 0 -2.523109 -0.570597 -0.276179 6 1 0 -3.381510 1.885461 -0.260019 7 1 0 -1.646190 3.679513 -0.079546 8 1 0 -0.085302 -0.911861 -0.229370 9 16 0 0.122384 0.944919 1.408647 10 8 0 1.573789 1.052563 1.368263 11 8 0 -0.616919 2.454854 1.142281 12 6 0 -0.243140 2.397139 -1.237384 13 6 0 0.232099 0.991286 -1.269259 14 6 0 0.156314 3.369902 -2.057069 15 1 0 0.885257 3.224172 -2.843327 16 1 0 -0.204601 4.387195 -1.997709 17 6 0 1.137818 0.507368 -2.122765 18 1 0 1.623858 1.107740 -2.878519 19 1 0 1.473560 -0.519004 -2.119617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492918 0.000000 3 C 2.411152 2.639552 0.000000 4 C 1.342675 2.407324 1.514504 0.000000 5 H 1.083036 2.225558 3.448394 2.157208 0.000000 6 H 2.161329 3.440773 2.246150 1.079471 2.601794 7 H 3.379341 3.747657 1.108421 2.219489 4.344086 8 H 2.188343 1.104526 3.743830 3.364351 2.462023 9 S 2.682710 1.878883 2.679799 3.030417 3.483398 10 O 3.896893 2.693576 3.584893 4.266423 4.703553 11 O 2.852340 2.683126 1.444086 2.375374 3.846940 12 C 2.842408 2.487623 1.526711 2.472042 3.863888 13 C 2.461834 1.509989 2.501708 2.842092 3.319165 14 C 4.107366 3.766814 2.503839 3.579582 5.087083 15 H 4.796375 4.262584 3.511522 4.470493 5.710296 16 H 4.749615 4.614371 2.769204 3.949957 5.737495 17 C 3.578520 2.497166 3.780871 4.107988 4.239608 18 H 4.472769 3.500838 4.272151 4.796426 5.175551 19 H 3.949772 2.771742 4.630298 4.750722 4.401623 6 7 8 9 10 6 H 0.000000 7 H 2.502504 0.000000 8 H 4.323302 4.851755 0.000000 9 S 3.993286 3.580583 2.484727 0.000000 10 O 5.282046 4.400600 3.027206 1.455951 0.000000 11 O 3.151764 2.012970 3.674074 1.702182 2.610879 12 C 3.326623 2.225673 3.462728 3.040400 3.449422 13 C 3.856978 3.488545 2.191821 2.680553 2.959799 14 C 4.236644 2.693599 4.661798 4.229997 4.371749 15 H 5.164390 3.775453 4.988139 4.884286 4.788262 16 H 4.401249 2.501668 5.587599 4.853808 5.060851 17 C 5.078709 4.689130 2.663678 3.700463 3.560138 18 H 5.702202 5.014128 3.744063 4.545407 4.247435 19 H 5.728112 5.614470 2.481415 4.051839 3.826902 11 12 13 14 15 11 O 0.000000 12 C 2.409533 0.000000 13 C 2.945911 1.484349 0.000000 14 C 3.416291 1.333310 2.506831 0.000000 15 H 4.328216 2.129863 2.808930 1.082033 0.000000 16 H 3.709918 2.130705 3.500507 1.081050 1.804295 17 C 4.187162 2.502435 1.335281 3.026841 2.822060 18 H 4.796106 2.800278 2.130792 2.818837 2.241887 19 H 4.884047 3.497040 2.131973 4.106415 3.857620 16 17 18 19 16 H 0.000000 17 C 4.107406 0.000000 18 H 3.856671 1.080669 0.000000 19 H 5.186703 1.079895 1.801338 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 -0.350286 -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 -1.629523 0.259406 -0.298028 10 8 0 -1.557303 1.517465 -1.027320 11 8 0 -0.790464 -0.976767 -1.113676 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 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569345 1.1202264 0.9694785 ********************************************************************** 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 -- -1.17310 -1.11262 -1.03892 -1.01203 -0.98346 Alpha occ. eigenvalues -- -0.90311 -0.86571 -0.79888 -0.78178 -0.71128 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61305 -0.59767 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52784 -0.51912 -0.50480 -0.49430 Alpha occ. eigenvalues -- -0.47265 -0.46705 -0.45290 -0.43333 -0.40920 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32187 Alpha virt. eigenvalues -- -0.00883 -0.00171 0.01789 0.03446 0.04164 Alpha virt. eigenvalues -- 0.06333 0.11373 0.11655 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18333 0.18880 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26765 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17310 -1.11262 -1.03892 -1.01203 -0.98346 1 1 C 1S 0.19197 -0.24196 -0.09641 0.42522 -0.11841 2 1PX 0.01445 -0.03865 -0.01891 0.01313 -0.04361 3 1PY 0.03310 0.01110 -0.05246 -0.00763 0.12822 4 1PZ -0.08724 0.08992 0.00063 -0.06071 0.04416 5 2 C 1S 0.28094 -0.14216 -0.20765 0.26634 0.19869 6 1PX 0.00425 -0.07514 -0.09093 -0.02397 0.04856 7 1PY -0.04010 0.08376 -0.03688 -0.11073 0.09282 8 1PZ -0.09243 -0.01369 -0.00237 0.05632 -0.02587 9 3 C 1S 0.22343 -0.33403 0.13903 -0.14197 -0.26717 10 1PX -0.06389 0.04640 -0.18653 -0.03329 -0.13117 11 1PY 0.07653 -0.04939 -0.00377 -0.08525 0.04360 12 1PZ 0.03636 -0.04561 -0.08120 0.13516 -0.07864 13 4 C 1S 0.17480 -0.27802 0.00487 0.27659 -0.30061 14 1PX -0.01774 0.01207 -0.01516 -0.06687 -0.02344 15 1PY 0.08759 -0.09797 -0.02362 0.08493 -0.02186 16 1PZ -0.02626 0.03715 -0.06065 0.12405 0.02401 17 5 H 1S 0.04959 -0.06934 -0.03827 0.16651 -0.03888 18 6 H 1S 0.04184 -0.08236 0.00582 0.09545 -0.12753 19 7 H 1S 0.05775 -0.11220 0.05485 -0.08320 -0.13195 20 8 H 1S 0.08803 -0.03196 -0.09527 0.10518 0.10468 21 9 S 1S 0.52363 0.27536 0.06826 0.03642 0.07432 22 1PX 0.16448 -0.03634 0.04425 0.00563 0.08396 23 1PY 0.11597 0.25317 -0.13550 0.00438 -0.14266 24 1PZ -0.07545 -0.14140 -0.08496 0.10363 0.03364 25 1D 0 -0.00731 -0.00597 -0.00681 0.00883 0.00348 26 1D+1 0.00528 -0.00463 -0.01419 0.01370 -0.00082 27 1D-1 -0.03231 -0.04495 0.01443 -0.00070 0.03590 28 1D+2 -0.03508 -0.04617 -0.00456 0.00588 0.01427 29 1D-2 -0.01153 0.00757 -0.01861 0.00311 -0.01028 30 10 O 1S 0.39620 0.50356 -0.06006 -0.05335 -0.24210 31 1PX 0.01719 -0.01598 0.00394 0.00012 0.02216 32 1PY -0.20278 -0.19111 -0.00581 0.01460 0.03558 33 1PZ 0.11913 0.11191 -0.02588 0.01016 -0.02478 34 11 O 1S 0.30078 -0.21550 0.60743 -0.25984 0.34557 35 1PX 0.03899 -0.12737 0.06903 -0.07624 -0.07498 36 1PY 0.09020 0.06135 0.01327 -0.00358 0.07367 37 1PZ 0.11809 -0.08197 0.09930 -0.00171 0.02977 38 12 C 1S 0.17644 -0.24560 -0.24602 -0.37360 -0.20945 39 1PX -0.07432 0.05251 -0.06650 -0.10897 -0.06520 40 1PY -0.00747 0.03892 -0.10345 -0.02027 0.14308 41 1PZ 0.03176 -0.02206 -0.04877 0.09222 0.09315 42 13 C 1S 0.20705 -0.17609 -0.39834 -0.10725 0.30627 43 1PX -0.06404 -0.00078 -0.04206 -0.13484 -0.01766 44 1PY -0.05377 0.06566 -0.04447 -0.02509 0.15539 45 1PZ -0.01207 0.01201 -0.01098 0.10164 0.08506 46 14 C 1S 0.04778 -0.10523 -0.19754 -0.38457 -0.23498 47 1PX -0.03652 0.05629 0.05593 0.10649 0.06219 48 1PY -0.00324 0.01250 -0.02151 0.00548 0.05224 49 1PZ 0.01947 -0.03237 -0.05844 -0.06066 -0.01992 50 15 H 1S 0.01418 -0.03214 -0.08923 -0.14883 -0.06582 51 16 H 1S 0.01493 -0.03803 -0.05855 -0.14605 -0.11127 52 17 C 1S 0.06490 -0.06312 -0.30874 -0.12931 0.35021 53 1PX -0.02940 0.01300 0.04967 -0.01612 -0.06927 54 1PY -0.04173 0.04182 0.11158 0.04097 -0.07953 55 1PZ -0.00973 0.00964 0.02896 0.04088 -0.00383 56 18 H 1S 0.01769 -0.02298 -0.11713 -0.07404 0.11968 57 19 H 1S 0.02277 -0.01773 -0.11015 -0.03082 0.14829 6 7 8 9 10 O O O O O Eigenvalues -- -0.90311 -0.86571 -0.79888 -0.78178 -0.71128 1 1 C 1S -0.12146 0.29860 -0.19087 -0.15813 -0.23646 2 1PX 0.06767 0.02307 0.07383 -0.05034 0.09731 3 1PY -0.14754 -0.21888 -0.18221 0.02643 -0.05531 4 1PZ -0.03703 0.03174 -0.12960 -0.05558 -0.15019 5 2 C 1S -0.25442 -0.25327 -0.25994 0.11383 0.14313 6 1PX 0.09743 -0.02558 0.00985 -0.20739 0.15384 7 1PY 0.07334 -0.09303 -0.00738 0.09523 0.20609 8 1PZ -0.00900 0.07618 -0.23583 -0.02925 -0.08234 9 3 C 1S 0.29063 -0.27978 -0.07817 0.18772 -0.12154 10 1PX -0.05519 -0.08624 0.09396 0.02384 -0.15188 11 1PY -0.10885 -0.05105 0.04009 -0.19321 -0.17689 12 1PZ 0.03286 0.04359 0.22742 0.01297 0.11055 13 4 C 1S 0.24500 0.25717 0.20453 0.09819 0.25372 14 1PX 0.04522 -0.09331 0.03756 0.03831 0.04295 15 1PY -0.05203 -0.00864 -0.04220 -0.10105 -0.18150 16 1PZ -0.10927 0.22494 -0.01630 -0.16435 -0.06087 17 5 H 1S -0.06993 0.17013 -0.15513 -0.09671 -0.21103 18 6 H 1S 0.13055 0.14155 0.11750 0.08674 0.22413 19 7 H 1S 0.14404 -0.12944 -0.11494 0.16646 -0.05011 20 8 H 1S -0.10491 -0.11188 -0.21347 0.12147 0.08069 21 9 S 1S -0.21771 -0.00716 0.33591 0.32361 -0.13897 22 1PX -0.08093 -0.04405 0.06000 0.02772 0.02147 23 1PY 0.12344 -0.07295 -0.15279 -0.02179 0.03159 24 1PZ -0.08730 -0.13915 -0.05452 0.14798 0.01509 25 1D 0 -0.01270 -0.00579 -0.00594 0.00958 -0.00410 26 1D+1 -0.00632 -0.02019 -0.01357 0.01448 0.00829 27 1D-1 -0.03084 0.00424 0.03084 0.01175 0.00711 28 1D+2 -0.01376 -0.01994 0.00457 0.00801 -0.00040 29 1D-2 0.01014 -0.01283 -0.01620 0.00278 0.00905 30 10 O 1S 0.26617 0.06973 -0.32409 -0.28606 0.10062 31 1PX -0.01781 -0.01653 0.01940 0.00481 0.01580 32 1PY 0.00706 -0.02068 -0.10725 -0.07446 0.07158 33 1PZ -0.00612 -0.03374 0.01865 0.08742 -0.01635 34 11 O 1S -0.03097 0.24666 -0.15869 -0.17749 0.10963 35 1PX 0.16310 -0.16528 -0.24913 -0.00995 -0.05321 36 1PY -0.14727 0.05530 0.23788 -0.00795 -0.10411 37 1PZ -0.00918 -0.02201 0.10384 0.08499 -0.01866 38 12 C 1S -0.13212 -0.09593 0.13890 -0.23072 -0.18990 39 1PX -0.15581 0.21688 -0.08132 0.10643 0.08214 40 1PY -0.04147 0.10668 0.06991 -0.15818 0.15116 41 1PZ 0.09483 -0.06628 0.12693 -0.15706 0.06386 42 13 C 1S 0.13919 -0.08719 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0.06493 26 1D+1 0.05168 27 1D-1 0.07000 28 1D+2 0.08325 29 1D-2 0.09409 30 10 O 1S 1.88304 31 1PX 1.73963 32 1PY 1.41150 33 1PZ 1.61864 34 11 O 1S 1.88040 35 1PX 1.42545 36 1PY 1.61689 37 1PZ 1.64963 38 12 C 1S 1.10901 39 1PX 0.97877 40 1PY 0.97782 41 1PZ 0.98164 42 13 C 1S 1.08588 43 1PX 0.92585 44 1PY 0.95255 45 1PZ 0.94792 46 14 C 1S 1.12114 47 1PX 1.03337 48 1PY 1.12295 49 1PZ 1.03421 50 15 H 1S 0.83930 51 16 H 1S 0.84308 52 17 C 1S 1.12038 53 1PX 1.10697 54 1PY 1.04197 55 1PZ 1.09084 56 18 H 1S 0.83722 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414737 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843451 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250092 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850332 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835813 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 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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 3.912191 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311677 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839296 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360170 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837224 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 0.839185 Mulliken charges: 1 1 C -0.095668 2 C -0.414737 3 C 0.156549 4 C -0.250092 5 H 0.149668 6 H 0.164187 7 H 0.148919 8 H 0.178931 9 S 1.177501 10 O -0.652810 11 O -0.572384 12 C -0.047237 13 C 0.087809 14 C -0.311677 15 H 0.160704 16 H 0.156917 17 C -0.360170 18 H 0.162776 19 H 0.160815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054000 2 C -0.235806 3 C 0.305468 4 C -0.085905 9 S 1.177501 10 O -0.652810 11 O -0.572384 12 C -0.047237 13 C 0.087809 14 C 0.005944 17 C -0.036580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7536 Y= -1.5142 Z= 3.5027 Tot= 3.8897 N-N= 3.528311983306D+02 E-N=-6.337347445275D+02 KE=-3.453667062055D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.998866 2 O -1.112616 -0.981446 3 O -1.038916 -0.956334 4 O -1.012026 -1.000998 5 O -0.983461 -0.945997 6 O -0.903113 -0.878576 7 O -0.865715 -0.847351 8 O -0.798876 -0.728276 9 O -0.781782 -0.749510 10 O -0.711283 -0.715785 11 O -0.645857 -0.621748 12 O -0.637436 -0.550977 13 O -0.613047 -0.595430 14 O -0.597674 -0.544833 15 O -0.556909 -0.514850 16 O -0.547777 -0.455871 17 O -0.527844 -0.491470 18 O -0.519115 -0.510241 19 O -0.504803 -0.471546 20 O -0.494302 -0.421229 21 O -0.472653 -0.400755 22 O -0.467049 -0.398052 23 O -0.452898 -0.421667 24 O -0.433325 -0.421713 25 O -0.409200 -0.345551 26 O -0.397225 -0.289676 27 O -0.387877 -0.366465 28 O -0.360101 -0.364183 29 O -0.321873 -0.278941 30 V -0.008833 -0.212872 31 V -0.001709 -0.250417 32 V 0.017890 -0.189988 33 V 0.034459 -0.194673 34 V 0.041638 -0.142813 35 V 0.063332 -0.236764 36 V 0.113730 -0.216510 37 V 0.116549 -0.147328 38 V 0.126965 -0.230028 39 V 0.135457 -0.201817 40 V 0.136038 -0.215759 41 V 0.148330 -0.241098 42 V 0.183329 -0.238008 43 V 0.188800 -0.256945 44 V 0.201561 -0.213094 45 V 0.202660 -0.185802 46 V 0.203841 -0.172846 47 V 0.204280 -0.195335 48 V 0.206948 -0.168970 49 V 0.209810 -0.164312 50 V 0.211841 -0.214985 51 V 0.213486 -0.223903 52 V 0.221161 -0.246260 53 V 0.223841 -0.241931 54 V 0.228178 -0.129176 55 V 0.232253 -0.122774 56 V 0.235156 -0.246389 57 V 0.267651 -0.036088 Total kinetic energy from orbitals=-3.453667062055D+01 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|FOpt|RPM6|ZDO|C8H8O2S1|BHTTH|22- Mar-2018|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full||Title Card Required||0,1|C,-1.8984667926,0.3133682551 ,-0.238847667|C,-0.4159032312,0.1416806906,-0.2023329338|C,-1.26918698 57,2.6385441059,-0.1329393695|C,-2.3469296552,1.578901007,-0.229640425 3|H,-2.5231093329,-0.5705968437,-0.2761791313|H,-3.3815099119,1.885461 3335,-0.26001853|H,-1.6461899053,3.6795125359,-0.0795457641|H,-0.08530 20657,-0.9118611372,-0.2293699383|S,0.1223840462,0.9449191867,1.408646 9076|O,1.5737890556,1.0525627009,1.368262802|O,-0.6169188591,2.4548543 398,1.1422811236|C,-0.2431402393,2.3971390887,-1.2373838902|C,0.232098 6269,0.9912856633,-1.2692588977|C,0.1563144517,3.3699019405,-2.0570686 718|H,0.8852567728,3.2241724815,-2.8433266855|H,-0.204601127,4.3871954 883,-1.9977093097|C,1.1378178584,0.5073682849,-2.1227650786|H,1.623858 3577,1.1077404067,-2.8785187045|H,1.4735595465,-0.5190044883,-2.119617 2661||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323588|RMSD=4.532e-009 |RMSF=2.160e-005|Dipole=-1.1547814,-0.7708845,-0.6434877|PG=C01 [X(C8H 8O2S1)]||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 02:11:24 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 Prod Opt PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8984667926,0.3133682551,-0.238847667 C,0,-0.4159032312,0.1416806906,-0.2023329338 C,0,-1.2691869857,2.6385441059,-0.1329393695 C,0,-2.3469296552,1.578901007,-0.2296404253 H,0,-2.5231093329,-0.5705968437,-0.2761791313 H,0,-3.3815099119,1.8854613335,-0.26001853 H,0,-1.6461899053,3.6795125359,-0.0795457641 H,0,-0.0853020657,-0.9118611372,-0.2293699383 S,0,0.1223840462,0.9449191867,1.4086469076 O,0,1.5737890556,1.0525627009,1.368262802 O,0,-0.6169188591,2.4548543398,1.1422811236 C,0,-0.2431402393,2.3971390887,-1.2373838902 C,0,0.2320986269,0.9912856633,-1.2692588977 C,0,0.1563144517,3.3699019405,-2.0570686718 H,0,0.8852567728,3.2241724815,-2.8433266855 H,0,-0.204601127,4.3871954883,-1.9977093097 C,0,1.1378178584,0.5073682849,-2.1227650786 H,0,1.6238583577,1.1077404067,-2.8785187045 H,0,1.4735595465,-0.5190044883,-2.1196172661 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.8789 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.51 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1084 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.4441 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5267 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.456 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.7022 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4843 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3333 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.3353 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.082 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.0986 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6679 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2325 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.9747 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 104.8514 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 110.1317 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 110.0604 calculate D2E/DX2 analytically ! ! A8 A(8,2,13) 113.013 calculate D2E/DX2 analytically ! ! A9 A(9,2,13) 104.0249 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.7161 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 106.7867 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.7493 calculate D2E/DX2 analytically ! ! A13 A(7,3,11) 103.3296 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 114.3263 calculate D2E/DX2 analytically ! ! A15 A(11,3,12) 108.3698 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9747 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.9868 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0203 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 107.063 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 96.928 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 111.2874 calculate D2E/DX2 analytically ! ! A22 A(3,11,9) 116.5641 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 112.3626 calculate D2E/DX2 analytically ! ! A24 A(3,12,14) 122.0542 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 125.5829 calculate D2E/DX2 analytically ! ! A26 A(2,13,12) 112.3542 calculate D2E/DX2 analytically ! ! A27 A(2,13,17) 122.6032 calculate D2E/DX2 analytically ! ! A28 A(12,13,17) 125.0393 calculate D2E/DX2 analytically ! ! A29 A(12,14,15) 123.3873 calculate D2E/DX2 analytically ! ! A30 A(12,14,16) 123.5578 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0509 calculate D2E/DX2 analytically ! ! A32 A(13,17,18) 123.4183 calculate D2E/DX2 analytically ! ! A33 A(13,17,19) 123.6053 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9687 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -178.9651 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 60.6176 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) -50.7432 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.674 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -119.7433 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) 128.896 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -2.1024 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.4746 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 178.2852 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.1378 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -168.5242 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) -53.699 calculate D2E/DX2 analytically ! ! D13 D(8,2,9,10) 68.4949 calculate D2E/DX2 analytically ! ! D14 D(8,2,9,11) -176.6799 calculate D2E/DX2 analytically ! ! D15 D(13,2,9,10) -52.8501 calculate D2E/DX2 analytically ! ! D16 D(13,2,9,11) 61.9751 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,12) 50.0791 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,17) -130.5481 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,12) 178.8269 calculate D2E/DX2 analytically ! ! D20 D(8,2,13,17) -1.8003 calculate D2E/DX2 analytically ! ! D21 D(9,2,13,12) -61.8183 calculate D2E/DX2 analytically ! ! D22 D(9,2,13,17) 117.5545 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -177.3694 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) 1.1713 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,1) -63.544 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,6) 114.9968 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) 53.201 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) -128.2582 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,9) 59.801 calculate D2E/DX2 analytically ! ! D30 D(7,3,11,9) -178.8467 calculate D2E/DX2 analytically ! ! D31 D(12,3,11,9) -57.1955 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) -50.3756 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,14) 129.8079 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) 179.9794 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,14) 0.163 calculate D2E/DX2 analytically ! ! D36 D(11,3,12,13) 65.3517 calculate D2E/DX2 analytically ! ! D37 D(11,3,12,14) -114.4647 calculate D2E/DX2 analytically ! ! D38 D(2,9,11,3) -3.6352 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,3) 107.7459 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,2) 0.0529 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,17) -179.3018 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,2) 179.8616 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,17) 0.507 calculate D2E/DX2 analytically ! ! D44 D(3,12,14,15) 179.6863 calculate D2E/DX2 analytically ! ! D45 D(3,12,14,16) 0.4635 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) -0.105 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) -179.3278 calculate D2E/DX2 analytically ! ! D48 D(2,13,17,18) -178.7673 calculate D2E/DX2 analytically ! ! D49 D(2,13,17,19) 0.148 calculate D2E/DX2 analytically ! ! D50 D(12,13,17,18) 0.5242 calculate D2E/DX2 analytically ! ! D51 D(12,13,17,19) 179.4395 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898467 0.313368 -0.238848 2 6 0 -0.415903 0.141681 -0.202333 3 6 0 -1.269187 2.638544 -0.132939 4 6 0 -2.346930 1.578901 -0.229640 5 1 0 -2.523109 -0.570597 -0.276179 6 1 0 -3.381510 1.885461 -0.260019 7 1 0 -1.646190 3.679513 -0.079546 8 1 0 -0.085302 -0.911861 -0.229370 9 16 0 0.122384 0.944919 1.408647 10 8 0 1.573789 1.052563 1.368263 11 8 0 -0.616919 2.454854 1.142281 12 6 0 -0.243140 2.397139 -1.237384 13 6 0 0.232099 0.991286 -1.269259 14 6 0 0.156314 3.369902 -2.057069 15 1 0 0.885257 3.224172 -2.843327 16 1 0 -0.204601 4.387195 -1.997709 17 6 0 1.137818 0.507368 -2.122765 18 1 0 1.623858 1.107740 -2.878519 19 1 0 1.473560 -0.519004 -2.119617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492918 0.000000 3 C 2.411152 2.639552 0.000000 4 C 1.342675 2.407324 1.514504 0.000000 5 H 1.083036 2.225558 3.448394 2.157208 0.000000 6 H 2.161329 3.440773 2.246150 1.079471 2.601794 7 H 3.379341 3.747657 1.108421 2.219489 4.344086 8 H 2.188343 1.104526 3.743830 3.364351 2.462023 9 S 2.682710 1.878883 2.679799 3.030417 3.483398 10 O 3.896893 2.693576 3.584893 4.266423 4.703553 11 O 2.852340 2.683126 1.444086 2.375374 3.846940 12 C 2.842408 2.487623 1.526711 2.472042 3.863888 13 C 2.461834 1.509989 2.501708 2.842092 3.319165 14 C 4.107366 3.766814 2.503839 3.579582 5.087083 15 H 4.796375 4.262584 3.511522 4.470493 5.710296 16 H 4.749615 4.614371 2.769204 3.949957 5.737495 17 C 3.578520 2.497166 3.780871 4.107988 4.239608 18 H 4.472769 3.500838 4.272151 4.796426 5.175551 19 H 3.949772 2.771742 4.630298 4.750722 4.401623 6 7 8 9 10 6 H 0.000000 7 H 2.502504 0.000000 8 H 4.323302 4.851755 0.000000 9 S 3.993286 3.580583 2.484727 0.000000 10 O 5.282046 4.400600 3.027206 1.455951 0.000000 11 O 3.151764 2.012970 3.674074 1.702182 2.610879 12 C 3.326623 2.225673 3.462728 3.040400 3.449422 13 C 3.856978 3.488545 2.191821 2.680553 2.959799 14 C 4.236644 2.693599 4.661798 4.229997 4.371749 15 H 5.164390 3.775453 4.988139 4.884286 4.788262 16 H 4.401249 2.501668 5.587599 4.853808 5.060851 17 C 5.078709 4.689130 2.663678 3.700463 3.560138 18 H 5.702202 5.014128 3.744063 4.545407 4.247435 19 H 5.728112 5.614470 2.481415 4.051839 3.826902 11 12 13 14 15 11 O 0.000000 12 C 2.409533 0.000000 13 C 2.945911 1.484349 0.000000 14 C 3.416291 1.333310 2.506831 0.000000 15 H 4.328216 2.129863 2.808930 1.082033 0.000000 16 H 3.709918 2.130705 3.500507 1.081050 1.804295 17 C 4.187162 2.502435 1.335281 3.026841 2.822060 18 H 4.796106 2.800278 2.130792 2.818837 2.241887 19 H 4.884047 3.497040 2.131973 4.106415 3.857620 16 17 18 19 16 H 0.000000 17 C 4.107406 0.000000 18 H 3.856671 1.080669 0.000000 19 H 5.186703 1.079895 1.801338 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 -0.350286 -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 -1.629523 0.259406 -0.298028 10 8 0 -1.557303 1.517465 -1.027320 11 8 0 -0.790464 -0.976767 -1.113676 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 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569345 1.1202264 0.9694785 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.661944219817 -1.862821708958 3.221001581281 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 -0.865872761626 0.759198952077 2.199910598745 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 0.865912221252 -2.654767898803 -0.997932600951 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 0.261116204731 -3.611282226947 1.630819719410 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 -1.244361277538 -2.212724052083 5.151570728028 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 0.549912003625 -5.585287841403 2.056392319501 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 1.545558172584 -4.122278250660 -2.329058278860 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 -1.600224969101 2.149297207124 3.572854906312 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 -3.079351944358 0.490206285823 -0.563191053629 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 -2.942876928216 2.867593282806 -1.941352616247 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 -1.493760958367 -1.845821259931 -2.104542545846 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 2.599127981856 -0.359290241659 -0.773549628347 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 1.611580358482 1.551712582629 1.026704795815 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 4.739818872127 -0.166457314666 -2.088309177030 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 5.993018095516 1.444746387240 -1.967886892104 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 5.391450404597 -1.590368466588 -3.400272917210 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 2.730274336007 3.748256265261 1.566003533171 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 4.483856886807 4.356344293841 0.714164611158 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.963446927821 5.115503512770 2.872560745413 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 352.8311983306 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 Prod 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) = -0.323587912453E-01 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.48D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.91D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.62D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.13D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17310 -1.11262 -1.03892 -1.01203 -0.98346 Alpha occ. eigenvalues -- -0.90311 -0.86571 -0.79888 -0.78178 -0.71128 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61305 -0.59767 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52784 -0.51912 -0.50480 -0.49430 Alpha occ. eigenvalues -- -0.47265 -0.46705 -0.45290 -0.43333 -0.40920 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32187 Alpha virt. eigenvalues -- -0.00883 -0.00171 0.01789 0.03446 0.04164 Alpha virt. eigenvalues -- 0.06333 0.11373 0.11655 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18333 0.18880 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26765 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17310 -1.11262 -1.03892 -1.01203 -0.98346 1 1 C 1S 0.19197 -0.24196 -0.09641 0.42522 -0.11841 2 1PX 0.01445 -0.03865 -0.01891 0.01313 -0.04361 3 1PY 0.03310 0.01110 -0.05246 -0.00763 0.12822 4 1PZ -0.08724 0.08992 0.00063 -0.06071 0.04416 5 2 C 1S 0.28094 -0.14216 -0.20765 0.26634 0.19869 6 1PX 0.00425 -0.07514 -0.09093 -0.02397 0.04856 7 1PY -0.04010 0.08376 -0.03688 -0.11073 0.09282 8 1PZ -0.09243 -0.01369 -0.00237 0.05632 -0.02587 9 3 C 1S 0.22343 -0.33403 0.13903 -0.14197 -0.26717 10 1PX -0.06389 0.04640 -0.18653 -0.03329 -0.13117 11 1PY 0.07653 -0.04939 -0.00377 -0.08525 0.04360 12 1PZ 0.03636 -0.04561 -0.08120 0.13516 -0.07864 13 4 C 1S 0.17480 -0.27802 0.00487 0.27659 -0.30061 14 1PX -0.01774 0.01207 -0.01516 -0.06687 -0.02344 15 1PY 0.08759 -0.09797 -0.02362 0.08493 -0.02186 16 1PZ -0.02626 0.03715 -0.06065 0.12405 0.02401 17 5 H 1S 0.04959 -0.06934 -0.03827 0.16651 -0.03888 18 6 H 1S 0.04184 -0.08236 0.00582 0.09545 -0.12753 19 7 H 1S 0.05775 -0.11220 0.05485 -0.08320 -0.13195 20 8 H 1S 0.08803 -0.03196 -0.09527 0.10518 0.10468 21 9 S 1S 0.52363 0.27536 0.06826 0.03642 0.07432 22 1PX 0.16448 -0.03634 0.04425 0.00563 0.08396 23 1PY 0.11597 0.25317 -0.13550 0.00438 -0.14266 24 1PZ -0.07545 -0.14140 -0.08496 0.10363 0.03364 25 1D 0 -0.00731 -0.00597 -0.00681 0.00883 0.00348 26 1D+1 0.00528 -0.00463 -0.01419 0.01370 -0.00082 27 1D-1 -0.03231 -0.04495 0.01443 -0.00070 0.03590 28 1D+2 -0.03508 -0.04617 -0.00456 0.00588 0.01427 29 1D-2 -0.01153 0.00757 -0.01861 0.00311 -0.01028 30 10 O 1S 0.39620 0.50356 -0.06006 -0.05335 -0.24210 31 1PX 0.01719 -0.01598 0.00394 0.00012 0.02216 32 1PY -0.20278 -0.19111 -0.00581 0.01460 0.03558 33 1PZ 0.11913 0.11191 -0.02588 0.01016 -0.02478 34 11 O 1S 0.30078 -0.21550 0.60743 -0.25984 0.34557 35 1PX 0.03899 -0.12737 0.06903 -0.07624 -0.07498 36 1PY 0.09020 0.06135 0.01327 -0.00358 0.07367 37 1PZ 0.11809 -0.08197 0.09930 -0.00171 0.02977 38 12 C 1S 0.17644 -0.24560 -0.24602 -0.37360 -0.20945 39 1PX -0.07432 0.05251 -0.06650 -0.10897 -0.06520 40 1PY -0.00747 0.03892 -0.10345 -0.02027 0.14308 41 1PZ 0.03176 -0.02206 -0.04877 0.09222 0.09315 42 13 C 1S 0.20705 -0.17609 -0.39834 -0.10725 0.30627 43 1PX -0.06404 -0.00078 -0.04206 -0.13484 -0.01766 44 1PY -0.05377 0.06566 -0.04447 -0.02509 0.15539 45 1PZ -0.01207 0.01201 -0.01098 0.10164 0.08506 46 14 C 1S 0.04778 -0.10523 -0.19754 -0.38457 -0.23498 47 1PX -0.03652 0.05629 0.05593 0.10649 0.06219 48 1PY -0.00324 0.01250 -0.02151 0.00548 0.05224 49 1PZ 0.01947 -0.03237 -0.05844 -0.06066 -0.01992 50 15 H 1S 0.01418 -0.03214 -0.08923 -0.14883 -0.06582 51 16 H 1S 0.01493 -0.03803 -0.05855 -0.14605 -0.11127 52 17 C 1S 0.06490 -0.06312 -0.30874 -0.12931 0.35021 53 1PX -0.02940 0.01300 0.04967 -0.01612 -0.06927 54 1PY -0.04173 0.04182 0.11158 0.04097 -0.07953 55 1PZ -0.00973 0.00964 0.02896 0.04088 -0.00383 56 18 H 1S 0.01769 -0.02298 -0.11713 -0.07404 0.11968 57 19 H 1S 0.02277 -0.01773 -0.11015 -0.03082 0.14829 6 7 8 9 10 O O O O O Eigenvalues -- -0.90311 -0.86571 -0.79888 -0.78178 -0.71128 1 1 C 1S -0.12146 0.29860 -0.19087 -0.15813 -0.23646 2 1PX 0.06767 0.02307 0.07383 -0.05034 0.09731 3 1PY -0.14754 -0.21888 -0.18221 0.02643 -0.05531 4 1PZ -0.03703 0.03174 -0.12960 -0.05558 -0.15019 5 2 C 1S -0.25442 -0.25327 -0.25994 0.11383 0.14313 6 1PX 0.09743 -0.02558 0.00985 -0.20739 0.15384 7 1PY 0.07334 -0.09303 -0.00738 0.09523 0.20609 8 1PZ -0.00900 0.07618 -0.23583 -0.02925 -0.08234 9 3 C 1S 0.29063 -0.27978 -0.07817 0.18772 -0.12154 10 1PX -0.05519 -0.08624 0.09396 0.02384 -0.15188 11 1PY -0.10885 -0.05105 0.04009 -0.19321 -0.17689 12 1PZ 0.03286 0.04359 0.22742 0.01297 0.11055 13 4 C 1S 0.24500 0.25717 0.20453 0.09819 0.25372 14 1PX 0.04522 -0.09331 0.03756 0.03831 0.04295 15 1PY -0.05203 -0.00864 -0.04220 -0.10105 -0.18150 16 1PZ -0.10927 0.22494 -0.01630 -0.16435 -0.06087 17 5 H 1S -0.06993 0.17013 -0.15513 -0.09671 -0.21103 18 6 H 1S 0.13055 0.14155 0.11750 0.08674 0.22413 19 7 H 1S 0.14404 -0.12944 -0.11494 0.16646 -0.05011 20 8 H 1S -0.10491 -0.11188 -0.21347 0.12147 0.08069 21 9 S 1S -0.21771 -0.00716 0.33591 0.32361 -0.13897 22 1PX -0.08093 -0.04405 0.06000 0.02772 0.02147 23 1PY 0.12344 -0.07295 -0.15279 -0.02179 0.03159 24 1PZ -0.08730 -0.13915 -0.05452 0.14798 0.01509 25 1D 0 -0.01270 -0.00579 -0.00594 0.00958 -0.00410 26 1D+1 -0.00632 -0.02019 -0.01357 0.01448 0.00829 27 1D-1 -0.03084 0.00424 0.03084 0.01175 0.00711 28 1D+2 -0.01376 -0.01994 0.00457 0.00801 -0.00040 29 1D-2 0.01014 -0.01283 -0.01620 0.00278 0.00905 30 10 O 1S 0.26617 0.06973 -0.32409 -0.28606 0.10062 31 1PX -0.01781 -0.01653 0.01940 0.00481 0.01580 32 1PY 0.00706 -0.02068 -0.10725 -0.07446 0.07158 33 1PZ -0.00612 -0.03374 0.01865 0.08742 -0.01635 34 11 O 1S -0.03097 0.24666 -0.15869 -0.17749 0.10963 35 1PX 0.16310 -0.16528 -0.24913 -0.00995 -0.05321 36 1PY -0.14727 0.05530 0.23788 -0.00795 -0.10411 37 1PZ -0.00918 -0.02201 0.10384 0.08499 -0.01866 38 12 C 1S -0.13212 -0.09593 0.13890 -0.23072 -0.18990 39 1PX -0.15581 0.21688 -0.08132 0.10643 0.08214 40 1PY -0.04147 0.10668 0.06991 -0.15818 0.15116 41 1PZ 0.09483 -0.06628 0.12693 -0.15706 0.06386 42 13 C 1S 0.13919 -0.08719 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0.06493 26 1D+1 0.05168 27 1D-1 0.07000 28 1D+2 0.08325 29 1D-2 0.09409 30 10 O 1S 1.88304 31 1PX 1.73963 32 1PY 1.41150 33 1PZ 1.61864 34 11 O 1S 1.88040 35 1PX 1.42545 36 1PY 1.61689 37 1PZ 1.64963 38 12 C 1S 1.10901 39 1PX 0.97877 40 1PY 0.97782 41 1PZ 0.98164 42 13 C 1S 1.08588 43 1PX 0.92585 44 1PY 0.95255 45 1PZ 0.94792 46 14 C 1S 1.12114 47 1PX 1.03337 48 1PY 1.12295 49 1PZ 1.03421 50 15 H 1S 0.83930 51 16 H 1S 0.84308 52 17 C 1S 1.12038 53 1PX 1.10697 54 1PY 1.04197 55 1PZ 1.09084 56 18 H 1S 0.83722 57 19 H 1S 0.83919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414737 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843451 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250092 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850332 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835813 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 0.851081 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821069 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.822499 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652810 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572384 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047237 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 3.912191 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311677 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839296 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360170 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837224 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 0.839185 Mulliken charges: 1 1 C -0.095668 2 C -0.414737 3 C 0.156549 4 C -0.250092 5 H 0.149668 6 H 0.164187 7 H 0.148919 8 H 0.178931 9 S 1.177501 10 O -0.652810 11 O -0.572384 12 C -0.047237 13 C 0.087809 14 C -0.311677 15 H 0.160704 16 H 0.156917 17 C -0.360170 18 H 0.162776 19 H 0.160815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054000 2 C -0.235806 3 C 0.305468 4 C -0.085905 9 S 1.177501 10 O -0.652810 11 O -0.572384 12 C -0.047237 13 C 0.087809 14 C 0.005944 17 C -0.036580 APT charges: 1 1 C -0.051721 2 C -0.547171 3 C 0.368614 4 C -0.365384 5 H 0.173204 6 H 0.202657 7 H 0.104659 8 H 0.170839 9 S 1.409660 10 O -0.714686 11 O -0.773049 12 C -0.047038 13 C 0.177892 14 C -0.393184 15 H 0.170091 16 H 0.202089 17 C -0.468889 18 H 0.175475 19 H 0.205949 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121484 2 C -0.376332 3 C 0.473273 4 C -0.162727 9 S 1.409660 10 O -0.714686 11 O -0.773049 12 C -0.047038 13 C 0.177892 14 C -0.021004 17 C -0.087465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7536 Y= -1.5142 Z= 3.5027 Tot= 3.8897 N-N= 3.528311983306D+02 E-N=-6.337347445048D+02 KE=-3.453667062087D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.998866 2 O -1.112616 -0.981446 3 O -1.038916 -0.956334 4 O -1.012026 -1.000998 5 O -0.983461 -0.945997 6 O -0.903113 -0.878576 7 O -0.865715 -0.847351 8 O -0.798876 -0.728276 9 O -0.781782 -0.749510 10 O -0.711283 -0.715785 11 O -0.645857 -0.621748 12 O -0.637436 -0.550977 13 O -0.613047 -0.595430 14 O -0.597674 -0.544833 15 O -0.556909 -0.514850 16 O -0.547777 -0.455871 17 O -0.527844 -0.491470 18 O -0.519115 -0.510241 19 O -0.504803 -0.471546 20 O -0.494302 -0.421229 21 O -0.472653 -0.400755 22 O -0.467049 -0.398052 23 O -0.452898 -0.421667 24 O -0.433325 -0.421713 25 O -0.409200 -0.345551 26 O -0.397225 -0.289676 27 O -0.387877 -0.366465 28 O -0.360101 -0.364183 29 O -0.321873 -0.278941 30 V -0.008833 -0.212872 31 V -0.001709 -0.250417 32 V 0.017890 -0.189988 33 V 0.034459 -0.194673 34 V 0.041638 -0.142813 35 V 0.063332 -0.236764 36 V 0.113730 -0.216510 37 V 0.116549 -0.147328 38 V 0.126965 -0.230028 39 V 0.135457 -0.201817 40 V 0.136038 -0.215759 41 V 0.148330 -0.241098 42 V 0.183329 -0.238008 43 V 0.188800 -0.256945 44 V 0.201561 -0.213094 45 V 0.202660 -0.185802 46 V 0.203841 -0.172846 47 V 0.204280 -0.195335 48 V 0.206948 -0.168970 49 V 0.209810 -0.164312 50 V 0.211841 -0.214985 51 V 0.213486 -0.223903 52 V 0.221161 -0.246260 53 V 0.223841 -0.241931 54 V 0.228178 -0.129176 55 V 0.232253 -0.122774 56 V 0.235156 -0.246389 57 V 0.267651 -0.036088 Total kinetic energy from orbitals=-3.453667062087D+01 Exact polarizability: 89.111 -7.438 110.079 -9.825 12.806 79.862 Approx polarizability: 63.218 -7.770 92.960 -9.998 9.854 63.902 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 --- -0.8948 -0.0611 -0.0284 0.4077 1.8038 2.6887 Low frequencies --- 55.6277 111.1698 177.5541 Diagonal vibrational polarizability: 31.2335677 11.5924529 24.3815919 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 -- 55.6276 111.1698 177.5541 Red. masses -- 4.0840 6.3251 5.3465 Frc consts -- 0.0074 0.0461 0.0993 IR Inten -- 0.3178 4.3230 4.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.04 0.02 -0.13 0.02 0.16 0.00 -0.04 2 6 0.04 -0.02 0.00 -0.02 -0.11 0.09 -0.01 0.01 -0.02 3 6 -0.01 0.02 -0.06 -0.02 -0.03 0.00 -0.08 0.08 -0.13 4 6 -0.02 -0.03 -0.08 0.04 -0.09 -0.01 0.16 0.04 -0.08 5 1 0.06 -0.06 -0.03 0.04 -0.17 0.02 0.30 -0.02 0.00 6 1 -0.04 -0.04 -0.11 0.07 -0.09 -0.04 0.31 0.06 -0.10 7 1 -0.04 0.03 -0.10 -0.03 0.01 -0.04 -0.11 0.14 -0.21 8 1 0.07 -0.04 0.04 -0.03 -0.16 0.14 0.00 -0.04 0.04 9 16 -0.02 0.00 0.05 0.05 0.07 0.00 -0.09 0.04 0.06 10 8 -0.12 0.05 0.12 0.41 0.07 0.02 0.09 -0.12 -0.21 11 8 0.02 0.09 -0.05 -0.08 -0.07 0.09 -0.22 -0.07 0.09 12 6 0.06 -0.04 0.03 -0.07 0.00 0.00 -0.06 0.07 -0.08 13 6 -0.01 0.01 -0.06 -0.10 -0.01 0.00 -0.03 0.05 -0.03 14 6 0.19 -0.16 0.23 -0.09 0.06 -0.02 0.11 -0.06 0.18 15 1 0.26 -0.23 0.33 -0.12 0.09 -0.02 0.21 -0.15 0.36 16 1 0.24 -0.21 0.30 -0.07 0.08 -0.04 0.16 -0.08 0.23 17 6 -0.11 0.10 -0.23 -0.27 0.12 -0.18 0.05 -0.03 0.13 18 1 -0.16 0.14 -0.30 -0.37 0.24 -0.31 0.07 -0.03 0.17 19 1 -0.16 0.15 -0.30 -0.33 0.13 -0.22 0.11 -0.10 0.24 4 5 6 A A A Frequencies -- 226.4938 293.3401 302.7776 Red. masses -- 7.0764 6.3988 3.2843 Frc consts -- 0.2139 0.3244 0.1774 IR Inten -- 14.5537 5.2951 5.5371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.02 0.02 -0.12 -0.01 -0.13 -0.06 -0.07 2 6 0.11 0.01 0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 3 6 -0.02 0.04 -0.02 0.06 -0.05 0.07 0.05 -0.03 0.01 4 6 -0.22 -0.06 -0.10 0.20 -0.10 0.07 0.02 -0.05 0.00 5 1 -0.21 -0.15 -0.07 -0.03 -0.12 -0.03 -0.32 -0.10 -0.13 6 1 -0.46 -0.13 -0.23 0.39 -0.06 0.11 0.01 -0.05 0.01 7 1 0.01 0.07 -0.04 -0.07 -0.02 -0.03 0.01 -0.01 -0.03 8 1 0.17 -0.03 0.20 0.05 -0.16 0.08 0.05 -0.02 0.03 9 16 0.04 0.02 0.19 0.02 0.19 -0.03 -0.01 0.05 -0.01 10 8 0.01 -0.27 -0.31 -0.24 0.09 -0.22 -0.07 0.05 -0.01 11 8 0.07 0.15 -0.07 0.04 0.08 0.17 -0.06 -0.09 0.15 12 6 0.04 0.00 0.08 0.10 -0.08 0.04 0.03 -0.03 -0.01 13 6 0.09 0.00 0.11 0.03 -0.10 0.04 0.00 -0.05 0.00 14 6 -0.04 0.09 -0.04 0.00 -0.12 -0.12 0.06 0.22 0.09 15 1 -0.05 0.10 -0.03 0.04 -0.15 -0.26 -0.10 0.35 0.25 16 1 -0.10 0.15 -0.14 -0.14 -0.17 -0.15 0.27 0.37 0.03 17 6 0.01 0.09 -0.09 -0.18 -0.01 0.07 0.13 -0.08 -0.15 18 1 -0.05 0.11 -0.21 -0.20 0.16 0.16 0.14 -0.24 -0.26 19 1 0.02 0.13 -0.13 -0.38 -0.08 0.05 0.28 0.04 -0.20 7 8 9 A A A Frequencies -- 345.4611 363.7793 392.4408 Red. masses -- 3.5147 6.8679 2.6567 Frc consts -- 0.2471 0.5355 0.2411 IR Inten -- 0.9030 35.0315 2.4949 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 0.13 -0.02 -0.02 0.06 0.08 0.05 2 6 -0.04 -0.04 0.06 0.17 0.01 0.05 0.06 0.02 -0.06 3 6 -0.09 -0.06 0.01 -0.05 -0.03 -0.03 -0.03 -0.08 0.00 4 6 0.02 -0.03 0.05 -0.16 -0.11 -0.10 -0.13 0.00 0.02 5 1 0.60 0.06 0.26 0.20 -0.02 0.01 0.18 0.18 0.10 6 1 0.13 -0.01 0.07 -0.51 -0.18 -0.21 -0.30 -0.02 0.03 7 1 -0.09 -0.07 0.02 0.11 0.05 -0.03 -0.09 -0.14 0.04 8 1 -0.11 -0.06 0.04 0.02 -0.06 0.04 0.13 0.10 -0.09 9 16 0.01 0.03 -0.05 0.19 0.01 -0.10 0.02 0.02 0.03 10 8 -0.04 0.02 -0.07 -0.19 0.07 -0.02 0.00 0.00 0.00 11 8 0.04 0.10 -0.13 -0.16 -0.26 0.04 -0.02 -0.01 0.00 12 6 -0.09 -0.08 0.07 -0.11 0.06 0.06 0.05 -0.11 -0.10 13 6 -0.07 -0.05 0.05 0.11 0.13 0.11 0.05 -0.08 -0.13 14 6 -0.09 0.10 0.10 -0.10 -0.02 0.08 0.10 0.12 0.00 15 1 -0.20 0.18 0.20 0.00 -0.10 0.14 -0.10 0.27 0.14 16 1 0.02 0.21 0.05 -0.17 -0.01 0.03 0.35 0.25 -0.01 17 6 0.05 -0.08 -0.09 0.03 0.19 0.07 -0.14 -0.04 0.08 18 1 0.06 -0.24 -0.19 -0.06 0.32 0.00 -0.13 0.20 0.27 19 1 0.19 0.03 -0.14 0.01 0.11 0.15 -0.38 -0.22 0.13 10 11 12 A A A Frequencies -- 445.4392 470.7033 512.2831 Red. masses -- 3.3240 2.9838 3.6174 Frc consts -- 0.3886 0.3895 0.5593 IR Inten -- 12.2203 7.9706 10.0256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.02 -0.12 0.05 0.02 0.00 -0.05 0.22 2 6 -0.02 0.00 0.09 -0.01 0.05 0.05 0.04 -0.10 0.14 3 6 0.01 -0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 4 6 0.03 0.02 0.04 0.11 0.17 0.02 -0.09 0.08 0.03 5 1 -0.24 -0.09 -0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 6 1 0.10 0.04 0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 7 1 0.05 -0.09 0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 8 1 0.04 -0.02 0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 9 16 0.13 0.03 0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 10 8 -0.05 -0.01 -0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 11 8 0.06 0.00 -0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 12 6 -0.15 0.08 -0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 13 6 -0.15 0.05 -0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 14 6 -0.01 -0.03 0.05 0.00 0.01 0.00 0.14 0.00 -0.07 15 1 -0.12 0.06 -0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 16 1 0.23 -0.23 0.39 -0.19 0.26 -0.36 0.02 0.01 -0.14 17 6 -0.01 -0.07 0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 18 1 -0.18 0.05 -0.24 -0.09 0.04 -0.03 -0.27 0.13 -0.45 19 1 0.28 -0.29 0.42 -0.18 0.01 -0.12 0.24 -0.22 0.28 13 14 15 A A A Frequencies -- 562.0331 614.5798 618.2849 Red. masses -- 2.7372 1.8401 1.2964 Frc consts -- 0.5094 0.4095 0.2920 IR Inten -- 9.0200 6.2953 5.1575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 0.04 0.09 -0.10 0.02 0.00 -0.02 2 6 0.14 -0.06 -0.07 -0.04 0.10 0.02 -0.02 0.00 -0.04 3 6 -0.10 -0.04 0.06 0.06 -0.06 -0.05 0.02 -0.03 0.03 4 6 0.07 -0.08 0.11 0.00 0.03 -0.07 -0.02 -0.06 0.02 5 1 -0.24 0.02 -0.04 0.12 0.05 -0.08 0.02 0.05 -0.01 6 1 0.32 -0.02 0.19 -0.08 0.04 0.01 -0.11 -0.07 0.03 7 1 -0.13 -0.06 0.07 0.01 -0.02 -0.12 0.05 -0.04 0.05 8 1 0.14 -0.04 -0.08 -0.05 0.10 0.00 0.00 -0.02 -0.02 9 16 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.01 0.01 10 8 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 11 8 -0.02 0.05 -0.09 0.03 0.02 0.07 0.06 0.01 0.03 12 6 -0.05 -0.03 -0.02 0.01 -0.07 0.07 -0.05 0.03 -0.04 13 6 0.15 0.05 0.00 0.00 -0.05 0.06 -0.03 0.03 -0.05 14 6 -0.03 0.02 0.04 -0.04 -0.01 0.01 -0.01 0.00 0.01 15 1 -0.14 0.11 0.10 -0.09 0.03 -0.05 0.34 -0.32 0.54 16 1 0.12 0.07 0.07 -0.03 -0.01 0.01 -0.34 0.29 -0.47 17 6 0.06 0.12 0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 18 1 -0.21 0.48 -0.25 -0.38 0.27 -0.52 -0.02 0.02 -0.04 19 1 0.16 -0.16 0.39 0.28 -0.29 0.45 0.07 -0.05 0.10 16 17 18 A A A Frequencies -- 630.4664 698.2160 751.3219 Red. masses -- 6.4545 3.5331 4.7980 Frc consts -- 1.5116 1.0148 1.5957 IR Inten -- 59.7878 47.3573 3.1214 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 2 6 -0.07 -0.04 -0.06 0.15 0.10 0.28 0.05 0.01 0.15 3 6 0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 4 6 -0.04 0.00 0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 5 1 0.25 0.07 0.13 -0.35 -0.26 -0.16 -0.25 -0.22 -0.05 6 1 -0.07 -0.02 -0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 7 1 0.47 -0.05 0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 8 1 -0.04 -0.06 0.01 0.30 0.07 0.34 0.16 -0.04 0.23 9 16 -0.12 0.15 0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 10 8 0.00 0.09 -0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 11 8 0.10 -0.37 -0.26 0.09 -0.04 -0.03 -0.09 -0.03 -0.07 12 6 0.09 0.06 0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 13 6 0.00 -0.02 0.07 0.03 -0.02 -0.01 -0.18 0.17 -0.28 14 6 0.06 0.01 -0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 15 1 0.12 -0.03 -0.22 -0.07 -0.02 0.18 0.02 0.01 -0.02 16 1 -0.05 -0.10 0.01 0.05 0.03 0.02 -0.20 0.22 -0.37 17 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.02 18 1 -0.16 0.04 -0.33 0.14 -0.01 0.32 0.03 0.02 0.07 19 1 0.24 -0.05 0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 19 20 21 A A A Frequencies -- 821.3367 837.5907 864.5068 Red. masses -- 2.3193 3.9212 1.8651 Frc consts -- 0.9218 1.6208 0.8213 IR Inten -- 14.0210 3.1151 15.1118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 2 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 3 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 4 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 5 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 6 1 0.51 0.06 0.33 0.35 0.25 -0.13 0.51 0.08 0.08 7 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 8 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 9 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 10 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 12 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 13 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 14 6 0.12 0.00 -0.08 -0.08 -0.05 0.02 -0.05 0.03 0.06 15 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 16 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 17 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 18 1 0.05 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 19 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 22 23 24 A A A Frequencies -- 932.0523 948.8172 966.8712 Red. masses -- 1.7887 1.5848 1.5879 Frc consts -- 0.9155 0.8406 0.8746 IR Inten -- 7.2859 9.8371 3.2051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 0.03 0.03 -0.01 -0.14 -0.02 -0.05 2 6 0.08 -0.05 -0.03 0.12 -0.02 -0.05 0.06 -0.02 -0.01 3 6 0.02 -0.15 -0.09 0.00 0.05 0.01 0.02 -0.02 0.00 4 6 -0.05 0.02 0.00 -0.06 0.01 -0.03 0.12 0.04 0.05 5 1 -0.18 0.05 -0.01 -0.12 0.10 -0.05 0.63 0.19 0.23 6 1 0.13 0.10 0.26 0.30 0.08 0.03 -0.53 -0.09 -0.12 7 1 -0.11 -0.15 -0.11 0.09 0.07 0.03 -0.05 -0.03 -0.01 8 1 0.12 0.01 -0.05 0.26 0.02 0.01 0.26 0.00 0.09 9 16 -0.01 0.00 0.00 -0.01 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 -0.01 0.00 11 8 -0.02 0.03 0.01 0.03 -0.01 0.02 -0.03 0.02 -0.02 12 6 0.01 0.05 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 13 6 -0.02 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.00 -0.01 14 6 0.03 0.12 0.05 -0.02 -0.06 -0.02 -0.01 0.01 0.01 15 1 0.41 -0.20 -0.38 -0.21 0.09 0.19 0.02 -0.01 -0.03 16 1 -0.47 -0.26 0.15 0.21 0.13 -0.07 -0.06 -0.02 0.01 17 6 -0.03 0.00 0.02 -0.11 0.00 0.08 -0.04 0.01 0.03 18 1 -0.01 -0.18 -0.08 -0.05 -0.52 -0.26 -0.01 -0.19 -0.09 19 1 0.11 0.10 -0.02 0.37 0.33 -0.06 0.14 0.13 -0.02 25 26 27 A A A Frequencies -- 1029.5935 1035.8394 1041.9926 Red. masses -- 1.3844 3.1509 1.4142 Frc consts -- 0.8647 1.9919 0.9047 IR Inten -- 15.0084 67.3459 132.2628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 2 6 0.01 0.01 0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 3 6 -0.03 0.01 -0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 4 6 0.01 -0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 5 1 0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 6 1 -0.01 -0.02 -0.04 0.09 0.11 0.44 -0.01 -0.01 -0.12 7 1 -0.03 -0.01 0.00 0.45 0.13 0.00 -0.09 -0.11 0.11 8 1 -0.05 0.04 -0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.06 9 16 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 10 8 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 11 8 0.02 -0.01 0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 12 6 -0.01 0.00 -0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 13 6 0.03 -0.03 0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 14 6 0.03 -0.02 0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 15 1 -0.08 0.08 -0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 16 1 -0.10 0.07 -0.13 -0.01 0.26 -0.33 -0.37 0.26 -0.45 17 6 -0.09 0.07 -0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 18 1 0.34 -0.30 0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 19 1 0.34 -0.28 0.50 -0.08 -0.10 0.02 -0.08 0.11 -0.15 28 29 30 A A A Frequencies -- 1060.8098 1073.9494 1091.9245 Red. masses -- 2.0688 2.3610 1.9552 Frc consts -- 1.3716 1.6044 1.3735 IR Inten -- 9.5238 140.1648 116.9120 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 2 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 3 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 4 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 5 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 6 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.21 7 1 -0.02 -0.44 0.61 0.10 0.26 -0.33 0.11 0.02 0.03 8 1 0.05 -0.35 0.27 0.23 -0.34 0.42 -0.45 0.44 -0.64 9 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 10 8 0.00 -0.10 0.05 -0.01 -0.18 0.10 0.00 -0.15 0.09 11 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 12 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 13 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 14 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 15 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 16 1 -0.01 -0.08 0.10 0.10 0.09 -0.08 -0.05 -0.01 -0.01 17 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 18 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 19 1 0.02 -0.03 0.04 -0.10 -0.08 0.00 0.00 0.08 -0.08 31 32 33 A A A Frequencies -- 1118.5356 1145.9188 1195.4368 Red. masses -- 1.7380 1.1684 1.4633 Frc consts -- 1.2812 0.9039 1.2321 IR Inten -- 52.5267 3.5894 6.2044 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 2 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 3 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.02 -0.01 4 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 5 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 6 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 7 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 8 1 0.74 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 9 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 11 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 12 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 13 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 14 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 15 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 16 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.09 0.05 17 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 18 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 19 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 34 35 36 A A A Frequencies -- 1198.6185 1225.3021 1257.9378 Red. masses -- 1.4985 2.2668 1.8274 Frc consts -- 1.2684 2.0052 1.7037 IR Inten -- 20.4242 13.9258 41.9804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 2 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 3 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 4 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 5 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 6 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 7 1 0.62 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 8 1 0.13 0.21 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 9 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 11 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 12 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 13 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 14 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 16 1 0.14 0.06 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 17 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 18 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 19 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 37 38 39 A A A Frequencies -- 1311.2714 1312.6201 1330.4523 Red. masses -- 2.2613 2.4211 1.1559 Frc consts -- 2.2908 2.4578 1.2055 IR Inten -- 16.4849 0.1860 18.1525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 0.01 -0.01 2 6 0.01 -0.13 0.02 -0.09 -0.03 0.08 -0.03 -0.03 0.02 3 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 0.02 0.02 -0.01 4 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 5 1 0.18 -0.60 -0.12 -0.05 0.12 0.00 -0.01 0.03 0.00 6 1 0.22 -0.13 -0.59 0.05 -0.04 -0.19 0.00 0.00 0.00 7 1 0.04 -0.02 -0.02 -0.14 -0.15 0.02 -0.06 -0.04 0.02 8 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 0.05 0.07 -0.04 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.06 0.20 0.08 -0.04 -0.02 0.01 13 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 0.04 0.03 -0.01 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.04 0.00 0.03 15 1 0.01 -0.01 -0.03 -0.37 0.26 0.41 0.28 -0.23 -0.33 16 1 0.03 0.02 -0.01 -0.24 -0.17 0.06 0.38 0.29 -0.08 17 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.04 0.01 18 1 0.00 0.14 0.09 0.03 -0.42 -0.26 0.05 -0.43 -0.28 19 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 -0.39 -0.27 0.10 40 41 42 A A A Frequencies -- 1350.8139 1736.8136 1790.9823 Red. masses -- 1.4486 8.5734 9.7416 Frc consts -- 1.5574 15.2374 18.4104 IR Inten -- 40.1774 6.4199 6.4893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.21 0.44 0.33 0.00 -0.02 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.03 -0.04 -0.03 0.01 3 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.21 -0.37 -0.40 0.00 0.01 0.00 5 1 0.02 -0.04 -0.01 -0.06 -0.11 0.29 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.03 -0.30 0.12 0.00 0.01 0.00 7 1 0.13 0.10 -0.03 -0.02 -0.16 0.15 -0.02 -0.04 -0.01 8 1 0.14 0.11 -0.06 -0.03 -0.16 0.17 0.09 0.07 -0.03 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 0.01 -0.01 0.00 0.00 0.00 0.00 12 6 0.01 -0.09 -0.07 0.00 -0.01 0.00 -0.25 -0.07 0.12 13 6 -0.07 0.06 0.08 0.00 0.01 0.01 0.29 0.54 0.12 14 6 0.06 0.02 -0.03 0.00 0.00 0.00 0.21 0.03 -0.13 15 1 -0.21 0.20 0.27 0.00 0.00 0.00 0.08 0.11 0.01 16 1 -0.42 -0.33 0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 17 6 0.05 0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 -0.11 18 1 0.05 -0.32 -0.22 0.00 0.01 0.00 -0.23 -0.07 0.12 19 1 -0.44 -0.30 0.12 0.00 -0.01 0.00 0.11 -0.18 -0.18 43 44 45 A A A Frequencies -- 1803.5312 2705.4172 2720.1517 Red. masses -- 9.9228 1.0676 1.0704 Frc consts -- 19.0165 4.6038 4.6665 IR Inten -- 0.5067 55.6410 40.4298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 3 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 6 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 7 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 8 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 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 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.09 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 16 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 17 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 18 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.15 0.06 -0.07 19 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.13 46 47 48 A A A Frequencies -- 2723.7353 2729.4095 2757.8727 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7835 4.7992 4.8050 IR Inten -- 78.5883 75.6925 100.4022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 5 1 0.00 0.00 0.01 0.01 0.01 -0.04 -0.25 -0.14 0.83 6 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 7 1 0.03 -0.07 -0.06 0.01 -0.02 -0.01 0.00 0.01 0.01 8 1 0.03 -0.06 -0.06 -0.10 0.18 0.18 -0.03 0.06 0.06 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 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 15 1 -0.47 -0.54 -0.01 -0.08 -0.09 0.00 0.00 0.00 0.00 16 1 0.25 -0.43 -0.43 0.05 -0.08 -0.08 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 0.06 -0.02 -0.05 0.00 0.00 0.00 18 1 0.11 0.04 -0.05 -0.60 -0.25 0.27 -0.02 -0.01 0.01 19 1 0.03 -0.07 -0.06 -0.20 0.45 0.40 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.9562 2781.0492 2789.7366 Red. masses -- 1.0820 1.0554 1.0549 Frc consts -- 4.9017 4.8095 4.8370 IR Inten -- 157.4804 169.3355 124.2761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.13 0.07 -0.43 -0.01 0.00 0.03 -0.02 -0.01 0.05 6 1 -0.13 0.85 -0.17 0.01 -0.06 0.01 0.01 -0.07 0.01 7 1 -0.02 0.04 0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.01 8 1 0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 0.03 0.03 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 0.00 -0.05 0.00 0.03 -0.02 0.00 0.02 15 1 0.05 0.06 0.00 0.37 0.48 0.04 0.19 0.24 0.02 16 1 0.02 -0.05 -0.05 0.21 -0.46 -0.42 0.10 -0.22 -0.20 17 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.05 -0.01 18 1 0.03 0.01 -0.02 -0.25 -0.09 0.12 0.52 0.18 -0.25 19 1 -0.01 0.02 0.02 0.12 -0.22 -0.21 -0.24 0.44 0.42 ------------------- - 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 -- 1330.013471611.050371861.55870 X 0.99512 0.07527 -0.06386 Y -0.07193 0.99600 0.05308 Z 0.06760 -0.04823 0.99655 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06512 0.05376 0.04653 Rotational constants (GHZ): 1.35693 1.12023 0.96948 Zero-point vibrational energy 353112.6 (Joules/Mol) 84.39594 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.04 159.95 255.46 325.87 422.05 (Kelvin) 435.63 497.04 523.40 564.63 640.89 677.24 737.06 808.64 884.24 889.57 907.10 1004.58 1080.98 1181.72 1205.10 1243.83 1341.01 1365.13 1391.11 1481.35 1490.34 1499.19 1526.27 1545.17 1571.03 1609.32 1648.72 1719.96 1724.54 1762.93 1809.89 1886.62 1888.57 1914.22 1943.52 2498.88 2576.82 2594.88 3892.49 3913.69 3918.84 3927.01 3967.96 3989.66 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.974 95.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.012 24.449 Vibration 1 0.596 1.975 4.607 Vibration 2 0.607 1.940 3.248 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143842D-45 -45.842115 -105.555371 Total V=0 0.104825D+17 16.020464 36.888483 Vib (Bot) 0.235019D-59 -59.628897 -137.300608 Vib (Bot) 1 0.371406D+01 0.569848 1.312124 Vib (Bot) 2 0.184187D+01 0.265260 0.610783 Vib (Bot) 3 0.113216D+01 0.053907 0.124125 Vib (Bot) 4 0.870923D+00 -0.060020 -0.138202 Vib (Bot) 5 0.650724D+00 -0.186603 -0.429669 Vib (Bot) 6 0.627122D+00 -0.202648 -0.466614 Vib (Bot) 7 0.535634D+00 -0.271132 -0.624305 Vib (Bot) 8 0.502579D+00 -0.298796 -0.688003 Vib (Bot) 9 0.456673D+00 -0.340395 -0.783788 Vib (Bot) 10 0.386406D+00 -0.412956 -0.950866 Vib (Bot) 11 0.358133D+00 -0.445956 -1.026852 Vib (Bot) 12 0.317311D+00 -0.498515 -1.147873 Vib (Bot) 13 0.275988D+00 -0.559109 -1.287397 Vib (Bot) 14 0.239312D+00 -0.621035 -1.429985 Vib (Bot) 15 0.236954D+00 -0.625335 -1.439887 Vib (V=0) 0.171271D+03 2.233683 5.143245 Vib (V=0) 1 0.424756D+01 0.628140 1.446345 Vib (V=0) 2 0.240853D+01 0.381752 0.879018 Vib (V=0) 3 0.173765D+01 0.239963 0.552534 Vib (V=0) 4 0.150424D+01 0.177318 0.408290 Vib (V=0) 5 0.132064D+01 0.120783 0.278113 Vib (V=0) 6 0.130205D+01 0.114627 0.263939 Vib (V=0) 7 0.123274D+01 0.090870 0.209237 Vib (V=0) 8 0.120893D+01 0.082402 0.189738 Vib (V=0) 9 0.117716D+01 0.070837 0.163107 Vib (V=0) 10 0.113191D+01 0.053812 0.123906 Vib (V=0) 11 0.111503D+01 0.047286 0.108879 Vib (V=0) 12 0.109219D+01 0.038297 0.088183 Vib (V=0) 13 0.107111D+01 0.029835 0.068698 Vib (V=0) 14 0.105432D+01 0.022972 0.052896 Vib (V=0) 15 0.105331D+01 0.022555 0.051934 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714936D+06 5.854267 13.479949 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018586 0.000040118 0.000030751 2 6 -0.000023826 -0.000027781 -0.000096693 3 6 -0.000021411 -0.000030152 -0.000013491 4 6 0.000015933 -0.000010873 0.000011550 5 1 -0.000009615 0.000009188 -0.000010011 6 1 0.000007041 -0.000010108 0.000006671 7 1 0.000002966 -0.000013814 0.000007883 8 1 -0.000000317 0.000008595 -0.000005688 9 16 0.000019137 0.000050626 0.000046678 10 8 -0.000030528 -0.000005838 0.000005576 11 8 0.000013317 -0.000001951 -0.000019128 12 6 -0.000006741 -0.000012836 0.000018407 13 6 -0.000005876 -0.000006791 0.000045798 14 6 0.000011865 0.000015100 0.000000261 15 1 -0.000001764 0.000002751 -0.000007457 16 1 -0.000002122 0.000001751 -0.000007330 17 6 0.000003819 -0.000009519 -0.000002985 18 1 0.000004852 -0.000001306 -0.000005805 19 1 0.000004683 0.000002839 -0.000004988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096693 RMS 0.000021598 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052749 RMS 0.000011347 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02896 Eigenvalues --- 0.03561 0.03868 0.04373 0.04506 0.04939 Eigenvalues --- 0.05621 0.05756 0.08011 0.08482 0.08547 Eigenvalues --- 0.08718 0.09495 0.09668 0.09930 0.10452 Eigenvalues --- 0.10644 0.10690 0.13702 0.14380 0.15117 Eigenvalues --- 0.15568 0.16566 0.20020 0.25076 0.25908 Eigenvalues --- 0.26105 0.26827 0.26916 0.27069 0.27925 Eigenvalues --- 0.28085 0.28590 0.30247 0.32561 0.34542 Eigenvalues --- 0.36374 0.43382 0.48687 0.64537 0.77305 Eigenvalues --- 0.78151 Angle between quadratic step and forces= 72.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00102855 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82121 -0.00001 0.00000 -0.00012 -0.00012 2.82109 R2 2.53729 -0.00004 0.00000 -0.00004 -0.00004 2.53725 R3 2.04664 0.00000 0.00000 0.00002 0.00002 2.04666 R4 2.08725 -0.00001 0.00000 -0.00006 -0.00006 2.08719 R5 3.55057 0.00005 0.00000 0.00058 0.00058 3.55116 R6 2.85347 -0.00003 0.00000 -0.00017 -0.00017 2.85330 R7 2.86200 -0.00003 0.00000 -0.00011 -0.00011 2.86189 R8 2.09461 -0.00001 0.00000 -0.00003 -0.00003 2.09459 R9 2.72893 -0.00002 0.00000 -0.00001 -0.00001 2.72892 R10 2.88507 0.00000 0.00000 -0.00002 -0.00002 2.88504 R11 2.03991 -0.00001 0.00000 -0.00002 -0.00002 2.03988 R12 2.75135 -0.00003 0.00000 -0.00010 -0.00010 2.75125 R13 3.21666 -0.00003 0.00000 -0.00010 -0.00010 3.21656 R14 2.80501 0.00000 0.00000 0.00000 0.00000 2.80502 R15 2.51959 0.00003 0.00000 0.00003 0.00003 2.51962 R16 2.52332 0.00002 0.00000 0.00004 0.00004 2.52336 R17 2.04475 0.00000 0.00000 0.00001 0.00001 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.04217 0.00001 0.00000 0.00002 0.00002 2.04219 R20 2.04071 0.00000 0.00000 -0.00001 -0.00001 2.04070 A1 2.02630 0.00001 0.00000 0.00008 0.00008 2.02638 A2 2.07114 0.00001 0.00000 0.00010 0.00010 2.07125 A3 2.18572 -0.00002 0.00000 -0.00018 -0.00018 2.18553 A4 1.98923 0.00001 0.00000 0.00011 0.00011 1.98935 A5 1.83000 -0.00002 0.00000 -0.00050 -0.00050 1.82951 A6 1.92216 0.00001 0.00000 0.00042 0.00042 1.92258 A7 1.92092 0.00001 0.00000 0.00006 0.00006 1.92098 A8 1.97245 -0.00001 0.00000 0.00001 0.00001 1.97246 A9 1.81558 0.00000 0.00000 -0.00017 -0.00017 1.81540 A10 2.00217 0.00000 0.00000 -0.00001 -0.00001 2.00216 A11 1.86378 0.00000 0.00000 0.00011 0.00011 1.86389 A12 1.89803 0.00001 0.00000 0.00006 0.00006 1.89809 A13 1.80344 -0.00001 0.00000 -0.00012 -0.00012 1.80332 A14 1.99537 0.00000 0.00000 0.00004 0.00004 1.99541 A15 1.89141 0.00000 0.00000 -0.00009 -0.00009 1.89132 A16 2.00669 0.00000 0.00000 0.00001 0.00001 2.00670 A17 2.19888 -0.00001 0.00000 -0.00008 -0.00008 2.19880 A18 2.07730 0.00001 0.00000 0.00007 0.00008 2.07737 A19 1.86860 0.00000 0.00000 0.00001 0.00001 1.86861 A20 1.69171 -0.00001 0.00000 0.00001 0.00001 1.69172 A21 1.94233 0.00001 0.00000 0.00009 0.00009 1.94242 A22 2.03443 0.00001 0.00000 0.00003 0.00003 2.03446 A23 1.96110 0.00000 0.00000 -0.00004 -0.00004 1.96106 A24 2.13025 0.00000 0.00000 0.00001 0.00001 2.13025 A25 2.19184 0.00000 0.00000 0.00003 0.00003 2.19187 A26 1.96095 0.00000 0.00000 0.00009 0.00009 1.96104 A27 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A28 2.18235 0.00000 0.00000 -0.00009 -0.00009 2.18226 A29 2.15351 0.00000 0.00000 0.00003 0.00003 2.15355 A30 2.15649 0.00000 0.00000 0.00004 0.00004 2.15653 A31 1.97311 -0.00001 0.00000 -0.00007 -0.00007 1.97305 A32 2.15406 0.00000 0.00000 0.00002 0.00002 2.15408 A33 2.15732 0.00001 0.00000 0.00006 0.00006 2.15738 A34 1.97168 -0.00001 0.00000 -0.00009 -0.00009 1.97159 D1 -3.12353 0.00000 0.00000 -0.00022 -0.00022 -3.12375 D2 1.05798 0.00000 0.00000 -0.00003 -0.00003 1.05795 D3 -0.88564 0.00001 0.00000 0.00024 0.00024 -0.88540 D4 0.01176 -0.00001 0.00000 -0.00025 -0.00025 0.01152 D5 -2.08992 0.00000 0.00000 -0.00005 -0.00005 -2.08997 D6 2.24966 0.00000 0.00000 0.00021 0.00021 2.24987 D7 -0.03669 0.00000 0.00000 0.00039 0.00039 -0.03630 D8 3.13242 0.00000 0.00000 0.00036 0.00036 3.13279 D9 3.11166 0.00001 0.00000 0.00042 0.00042 3.11209 D10 -0.00240 0.00000 0.00000 0.00039 0.00039 -0.00201 D11 -2.94130 0.00000 0.00000 -0.00095 -0.00095 -2.94225 D12 -0.93722 0.00000 0.00000 -0.00084 -0.00084 -0.93807 D13 1.19546 0.00000 0.00000 -0.00081 -0.00081 1.19465 D14 -3.08365 0.00000 0.00000 -0.00071 -0.00071 -3.08435 D15 -0.92241 0.00000 0.00000 -0.00075 -0.00075 -0.92316 D16 1.08167 0.00000 0.00000 -0.00065 -0.00065 1.08102 D17 0.87405 -0.00002 0.00000 -0.00123 -0.00123 0.87282 D18 -2.27849 -0.00001 0.00000 -0.00131 -0.00131 -2.27981 D19 3.12112 -0.00001 0.00000 -0.00072 -0.00072 3.12040 D20 -0.03142 0.00000 0.00000 -0.00080 -0.00080 -0.03223 D21 -1.07893 0.00000 0.00000 -0.00075 -0.00075 -1.07968 D22 2.05171 0.00001 0.00000 -0.00083 -0.00083 2.05088 D23 -3.09568 0.00000 0.00000 -0.00021 -0.00021 -3.09590 D24 0.02044 0.00000 0.00000 -0.00019 -0.00019 0.02025 D25 -1.10905 -0.00001 0.00000 -0.00030 -0.00030 -1.10935 D26 2.00707 -0.00001 0.00000 -0.00028 -0.00027 2.00680 D27 0.92853 -0.00001 0.00000 -0.00031 -0.00031 0.92822 D28 -2.23853 -0.00001 0.00000 -0.00029 -0.00029 -2.23882 D29 1.04372 0.00000 0.00000 -0.00093 -0.00093 1.04280 D30 -3.12146 -0.00001 0.00000 -0.00095 -0.00095 -3.12242 D31 -0.99825 -0.00001 0.00000 -0.00101 -0.00101 -0.99926 D32 -0.87922 0.00001 0.00000 -0.00068 -0.00068 -0.87990 D33 2.26558 0.00000 0.00000 -0.00085 -0.00085 2.26473 D34 3.14123 0.00000 0.00000 -0.00075 -0.00075 3.14049 D35 0.00284 0.00000 0.00000 -0.00092 -0.00092 0.00193 D36 1.14060 0.00001 0.00000 -0.00056 -0.00056 1.14004 D37 -1.99779 0.00001 0.00000 -0.00073 -0.00073 -1.99852 D38 -0.06345 0.00001 0.00000 0.00127 0.00127 -0.06218 D39 1.88052 0.00001 0.00000 0.00131 0.00131 1.88183 D40 0.00092 0.00001 0.00000 0.00134 0.00134 0.00226 D41 -3.12941 0.00000 0.00000 0.00143 0.00143 -3.12798 D42 3.13918 0.00001 0.00000 0.00152 0.00152 3.14070 D43 0.00885 0.00000 0.00000 0.00161 0.00161 0.01046 D44 3.13612 0.00001 0.00000 0.00023 0.00023 3.13635 D45 0.00809 0.00000 0.00000 -0.00001 -0.00001 0.00808 D46 -0.00183 0.00000 0.00000 0.00004 0.00004 -0.00180 D47 -3.12986 -0.00001 0.00000 -0.00021 -0.00021 -3.13007 D48 -3.12008 0.00000 0.00000 0.00012 0.00012 -3.11996 D49 0.00258 0.00000 0.00000 0.00006 0.00006 0.00265 D50 0.00915 0.00000 0.00000 0.00002 0.00002 0.00917 D51 3.13181 0.00000 0.00000 -0.00004 -0.00004 3.13177 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003651 0.001800 NO RMS Displacement 0.001029 0.001200 YES Predicted change in Energy=-9.745423D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|Freq|RPM6|ZDO|C8H8O2S1|BHTTH|22- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO F req||Title Card Required||0,1|C,-1.8984667926,0.3133682551,-0.23884766 7|C,-0.4159032312,0.1416806906,-0.2023329338|C,-1.2691869857,2.6385441 059,-0.1329393695|C,-2.3469296552,1.578901007,-0.2296404253|H,-2.52310 93329,-0.5705968437,-0.2761791313|H,-3.3815099119,1.8854613335,-0.2600 1853|H,-1.6461899053,3.6795125359,-0.0795457641|H,-0.0853020657,-0.911 8611372,-0.2293699383|S,0.1223840462,0.9449191867,1.4086469076|O,1.573 7890556,1.0525627009,1.368262802|O,-0.6169188591,2.4548543398,1.142281 1236|C,-0.2431402393,2.3971390887,-1.2373838902|C,0.2320986269,0.99128 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 02:11:27 2018.