Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5280. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_exo_PM6_ex3 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.78638 -0.94427 0. C -1.61537 -1.87316 -0.15264 C -1.84639 -3.26323 -0.14379 C -3.21215 -3.78436 0.10437 H -0.14405 -0.30407 -0.36629 H -2.56166 0.1 -0.29701 C -0.32092 -1.37901 -0.35435 C -0.77062 -4.14266 -0.34857 H -3.45372 -3.73578 1.18875 C 0.51748 -3.64199 -0.54599 C 0.74491 -2.26119 -0.54476 H -0.93875 -5.21791 -0.34769 H 1.34845 -4.32905 -0.70106 H 1.75103 -1.87467 -0.69714 O -3.80553 -1.32676 -0.93143 O -5.63701 -2.82806 0.08152 S -4.49682 -2.85669 -0.83621 H -3.19918 -0.94605 1.02689 H -3.31542 -4.85352 -0.15744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5025 estimate D2E/DX2 ! ! R2 R(1,6) 1.1087 estimate D2E/DX2 ! ! R3 R(1,15) 1.4327 estimate D2E/DX2 ! ! R4 R(1,18) 1.1068 estimate D2E/DX2 ! ! R5 R(2,3) 1.4092 estimate D2E/DX2 ! ! R6 R(2,7) 1.4002 estimate D2E/DX2 ! ! R7 R(3,4) 1.4827 estimate D2E/DX2 ! ! R8 R(3,8) 1.4045 estimate D2E/DX2 ! ! R9 R(4,9) 1.112 estimate D2E/DX2 ! ! R10 R(4,17) 1.8427 estimate D2E/DX2 ! ! R11 R(4,19) 1.1056 estimate D2E/DX2 ! ! R12 R(5,7) 1.0895 estimate D2E/DX2 ! ! R13 R(7,11) 1.3966 estimate D2E/DX2 ! ! R14 R(8,10) 1.396 estimate D2E/DX2 ! ! R15 R(8,12) 1.0883 estimate D2E/DX2 ! ! R16 R(10,11) 1.3994 estimate D2E/DX2 ! ! R17 R(10,13) 1.0893 estimate D2E/DX2 ! ! R18 R(11,14) 1.0885 estimate D2E/DX2 ! ! R19 R(15,17) 1.6816 estimate D2E/DX2 ! ! R20 R(16,17) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.3992 estimate D2E/DX2 ! ! A2 A(2,1,15) 108.8644 estimate D2E/DX2 ! ! A3 A(2,1,18) 112.5798 estimate D2E/DX2 ! ! A4 A(6,1,15) 102.7958 estimate D2E/DX2 ! ! A5 A(6,1,18) 109.0059 estimate D2E/DX2 ! ! A6 A(15,1,18) 109.7224 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.7803 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.1304 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0404 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9187 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.4181 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.6543 estimate D2E/DX2 ! ! A13 A(3,4,9) 110.3618 estimate D2E/DX2 ! ! A14 A(3,4,17) 112.3212 estimate D2E/DX2 ! ! A15 A(3,4,19) 112.7243 estimate D2E/DX2 ! ! A16 A(9,4,17) 108.9231 estimate D2E/DX2 ! ! A17 A(9,4,19) 104.6476 estimate D2E/DX2 ! ! A18 A(17,4,19) 107.5087 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.9926 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.149 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.8581 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.1851 estimate D2E/DX2 ! ! A23 A(3,8,12) 120.012 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.8018 estimate D2E/DX2 ! ! A25 A(8,10,11) 120.2457 estimate D2E/DX2 ! ! A26 A(8,10,13) 119.8543 estimate D2E/DX2 ! ! A27 A(11,10,13) 119.8999 estimate D2E/DX2 ! ! A28 A(7,11,10) 119.9572 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.0113 estimate D2E/DX2 ! ! A30 A(10,11,14) 120.0307 estimate D2E/DX2 ! ! A31 A(1,15,17) 119.9026 estimate D2E/DX2 ! ! A32 A(4,17,15) 101.5565 estimate D2E/DX2 ! ! A33 A(4,17,16) 103.4647 estimate D2E/DX2 ! ! A34 A(15,17,16) 109.7487 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -163.8987 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 13.5596 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -50.1407 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 127.3176 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 71.7509 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -110.7908 estimate D2E/DX2 ! ! D7 D(2,1,15,17) 61.0137 estimate D2E/DX2 ! ! D8 D(6,1,15,17) -178.4578 estimate D2E/DX2 ! ! D9 D(18,1,15,17) -62.5968 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -4.0671 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 177.0133 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 178.4461 estimate D2E/DX2 ! ! D13 D(7,2,3,8) -0.4735 estimate D2E/DX2 ! ! D14 D(1,2,7,5) 2.2509 estimate D2E/DX2 ! ! D15 D(1,2,7,11) -177.5464 estimate D2E/DX2 ! ! D16 D(3,2,7,5) 179.6775 estimate D2E/DX2 ! ! D17 D(3,2,7,11) -0.1198 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -77.5705 estimate D2E/DX2 ! ! D19 D(2,3,4,17) 44.1858 estimate D2E/DX2 ! ! D20 D(2,3,4,19) 165.8228 estimate D2E/DX2 ! ! D21 D(8,3,4,9) 101.3356 estimate D2E/DX2 ! ! D22 D(8,3,4,17) -136.9082 estimate D2E/DX2 ! ! D23 D(8,3,4,19) -15.2711 estimate D2E/DX2 ! ! D24 D(2,3,8,10) 0.6185 estimate D2E/DX2 ! ! D25 D(2,3,8,12) -179.7517 estimate D2E/DX2 ! ! D26 D(4,3,8,10) -178.293 estimate D2E/DX2 ! ! D27 D(4,3,8,12) 1.3369 estimate D2E/DX2 ! ! D28 D(3,4,17,15) -30.1108 estimate D2E/DX2 ! ! D29 D(3,4,17,16) -143.9138 estimate D2E/DX2 ! ! D30 D(9,4,17,15) 92.4621 estimate D2E/DX2 ! ! D31 D(9,4,17,16) -21.341 estimate D2E/DX2 ! ! D32 D(19,4,17,15) -154.6794 estimate D2E/DX2 ! ! D33 D(19,4,17,16) 91.5176 estimate D2E/DX2 ! ! D34 D(2,7,11,10) 0.5717 estimate D2E/DX2 ! ! D35 D(2,7,11,14) -179.7389 estimate D2E/DX2 ! ! D36 D(5,7,11,10) -179.2259 estimate D2E/DX2 ! ! D37 D(5,7,11,14) 0.4635 estimate D2E/DX2 ! ! D38 D(3,8,10,11) -0.171 estimate D2E/DX2 ! ! D39 D(3,8,10,13) 179.7993 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -179.8017 estimate D2E/DX2 ! ! D41 D(12,8,10,13) 0.1687 estimate D2E/DX2 ! ! D42 D(8,10,11,7) -0.4273 estimate D2E/DX2 ! ! D43 D(8,10,11,14) 179.8834 estimate D2E/DX2 ! ! D44 D(13,10,11,7) 179.6023 estimate D2E/DX2 ! ! D45 D(13,10,11,14) -0.087 estimate D2E/DX2 ! ! D46 D(1,15,17,4) -20.9314 estimate D2E/DX2 ! ! D47 D(1,15,17,16) 88.0903 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786378 -0.944272 0.000000 2 6 0 -1.615372 -1.873159 -0.152640 3 6 0 -1.846394 -3.263228 -0.143786 4 6 0 -3.212153 -3.784360 0.104365 5 1 0 -0.144052 -0.304066 -0.366292 6 1 0 -2.561665 0.100005 -0.297006 7 6 0 -0.320923 -1.379006 -0.354353 8 6 0 -0.770616 -4.142660 -0.348571 9 1 0 -3.453725 -3.735781 1.188750 10 6 0 0.517477 -3.641994 -0.545990 11 6 0 0.744913 -2.261191 -0.544760 12 1 0 -0.938751 -5.217906 -0.347687 13 1 0 1.348445 -4.329051 -0.701056 14 1 0 1.751029 -1.874666 -0.697144 15 8 0 -3.805530 -1.326755 -0.931433 16 8 0 -5.637007 -2.828056 0.081520 17 16 0 -4.496820 -2.856685 -0.836209 18 1 0 -3.199181 -0.946051 1.026885 19 1 0 -3.315421 -4.853517 -0.157442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502460 0.000000 3 C 2.506352 1.409163 0.000000 4 C 2.873722 2.503687 1.482719 0.000000 5 H 2.743341 2.161593 3.421128 4.663390 0.000000 6 H 1.108703 2.193100 3.441864 3.958854 2.452127 7 C 2.528444 1.400169 2.433453 3.788847 1.089459 8 C 3.796641 2.429534 1.404506 2.508911 3.889434 9 H 3.106606 2.940787 2.140671 1.112029 5.014854 10 C 4.300147 2.798669 2.427574 3.788584 3.407591 11 C 3.808025 2.423896 2.807086 4.289496 2.156953 12 H 4.668893 3.418068 2.164753 2.725392 4.977722 13 H 5.389339 3.887979 3.413726 4.663094 4.305824 14 H 4.683984 3.410153 3.895608 5.377966 2.483461 15 O 1.432666 2.387858 2.865053 2.732178 3.843397 16 O 3.417802 4.140073 3.822157 2.606714 6.061651 17 S 2.698552 3.120470 2.769383 1.842723 5.067867 18 H 1.106753 2.181573 2.927424 2.984495 3.418611 19 H 3.948021 3.431140 2.165005 1.105579 5.549658 6 7 8 9 10 6 H 0.000000 7 C 2.685458 0.000000 8 C 4.605510 2.800007 0.000000 9 H 4.209097 4.213075 3.118971 0.000000 10 C 4.852388 2.420899 1.396003 4.334578 0.000000 11 C 4.070637 1.396607 2.423890 4.775776 1.399409 12 H 5.560269 3.888304 1.088313 3.298852 2.154860 13 H 5.921888 3.407309 2.156248 5.194629 1.089312 14 H 4.760122 2.157816 3.409398 5.840360 2.160543 15 O 1.996332 3.532455 4.180879 3.228366 4.919074 16 O 4.263162 5.527249 5.059143 2.610870 6.239706 17 S 3.574574 4.455764 3.971916 2.441581 5.083710 18 H 1.803704 3.221744 4.243597 2.805991 4.853410 19 H 5.012485 4.591080 2.649128 1.755191 4.038547 11 12 13 14 15 11 C 0.000000 12 H 3.408185 0.000000 13 H 2.159797 2.479153 0.000000 14 H 1.088527 4.305147 2.487186 0.000000 15 O 4.661461 4.868289 5.969113 5.588421 0.000000 16 O 6.437582 5.288593 7.187625 7.489883 2.575711 17 S 5.283495 4.298124 6.029366 6.326082 1.681557 18 H 4.444720 5.024713 5.925485 5.323456 2.085091 19 H 4.832854 2.411956 4.724640 5.902012 3.643806 16 17 18 19 16 O 0.000000 17 S 1.463924 0.000000 18 H 3.221592 2.967408 0.000000 19 H 3.090203 2.417388 4.084658 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 -0.414884 1.618502 0.421561 2 6 0 0.787559 0.734745 0.246947 3 6 0 0.603071 -0.661705 0.206560 4 6 0 -0.746219 -1.236052 0.425644 5 1 0 2.207080 2.358176 0.098898 6 1 0 -0.223116 2.679233 0.162143 7 6 0 2.066156 1.278185 0.072770 8 6 0 1.709055 -1.497432 -0.019261 9 1 0 -0.996903 -1.232750 1.509044 10 6 0 2.981052 -0.947845 -0.188977 11 6 0 3.162195 0.438885 -0.138856 12 1 0 1.576950 -2.577059 -0.056376 13 1 0 3.835589 -1.601240 -0.360558 14 1 0 4.155877 0.863565 -0.269757 15 8 0 -1.414104 1.234618 -0.530659 16 8 0 -3.201461 -0.360469 0.415566 17 16 0 -2.054526 -0.319762 -0.493256 18 1 0 -0.834610 1.567798 1.444381 19 1 0 -0.811850 -2.298431 0.126737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4188012 0.6905152 0.5684559 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.784016416112 3.058525322871 0.796634581419 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.488271684031 1.388467358645 0.466662285423 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.139638466000 -1.250441733348 0.390340922372 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.410149910149 -2.335799232778 0.804350798114 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 4.170776199936 4.456306260839 0.186890474061 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 -0.421627197773 5.063016688723 0.306406783238 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 C7 Shell 7 SP 6 bf 19 - 22 3.904468975642 2.415419774605 0.137515617140 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 3.229646331387 -2.829736276687 -0.036398350787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.883872896143 -2.329559451064 2.851679344850 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 C10 Shell 10 SP 6 bf 28 - 31 5.633371078959 -1.791166869657 -0.357114471958 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 5.975682882741 0.829373335131 -0.262400618584 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.980004417820 -4.869936013914 -0.106536065297 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.248213453704 -3.025905663858 -0.681355010043 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 7.853469780201 1.631901617642 -0.509767594274 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 O15 Shell 15 SP 6 bf 39 - 42 -2.672270128989 2.333090293067 -1.002800041602 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 O16 Shell 16 SP 6 bf 43 - 46 -6.049883573361 -0.681188120040 0.785305198734 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.882490793722 -0.604262076876 -0.932117850060 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 H18 Shell 18 S 6 bf 56 - 56 -1.577185216087 2.962708372677 2.729484257405 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 -1.534174778304 -4.343406037938 0.239497575146 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 341.0669919124 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) = -0.788736955186E-01 A.U. after 21 cycles NFock= 20 Conv=0.84D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15977 -1.11228 -1.07153 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87082 -0.80671 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61063 -0.58660 -0.56318 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51853 -0.49440 Alpha occ. eigenvalues -- -0.47642 -0.46802 -0.45625 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35906 -0.32606 Alpha virt. eigenvalues -- -0.00518 -0.00220 0.01036 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11276 0.12338 0.13330 0.15699 Alpha virt. eigenvalues -- 0.16408 0.16873 0.17352 0.17572 0.18313 Alpha virt. eigenvalues -- 0.19027 0.19522 0.19906 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21502 0.21779 0.22142 Alpha virt. eigenvalues -- 0.23000 0.23414 0.26619 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15977 -1.11228 -1.07153 -1.00408 -0.98266 1 1 C 1S 0.15812 0.18669 0.35684 -0.09996 -0.26160 2 1PX -0.04327 0.04697 -0.10972 0.03396 -0.18839 3 1PY -0.07045 -0.05134 -0.06275 -0.03294 0.00346 4 1PZ -0.03865 -0.02780 -0.10840 0.04593 -0.06764 5 2 C 1S 0.13834 0.38673 0.06263 -0.00693 -0.39687 6 1PX -0.04569 0.06105 -0.15187 -0.11128 0.00374 7 1PY -0.02790 -0.06366 0.06642 -0.16757 -0.10359 8 1PZ -0.00256 -0.01722 0.00566 0.01733 -0.01845 9 3 C 1S 0.16176 0.36636 -0.05406 0.40522 -0.03692 10 1PX -0.04839 0.09414 -0.09503 -0.10375 0.07482 11 1PY 0.02250 0.06067 0.05190 -0.10692 -0.16871 12 1PZ 0.00186 -0.01195 0.01062 0.01588 -0.02846 13 4 C 1S 0.23483 0.08869 -0.00210 0.43912 -0.02216 14 1PX -0.04809 0.10044 0.01277 0.11234 -0.00023 15 1PY 0.07129 0.02477 0.03131 0.01362 -0.02598 16 1PZ -0.03113 -0.00378 -0.00087 -0.01421 -0.01595 17 5 H 1S 0.01416 0.09824 -0.02466 -0.12509 -0.12704 18 6 H 1S 0.04246 0.07003 0.12983 -0.06349 -0.12513 19 7 C 1S 0.04813 0.32928 -0.11844 -0.29849 -0.26217 20 1PX -0.02323 -0.03694 -0.06250 -0.06751 0.14755 21 1PY -0.01914 -0.11791 0.06657 0.03247 -0.03025 22 1PZ 0.00123 -0.00080 0.00870 0.01384 -0.02758 23 8 C 1S 0.06070 0.31988 -0.18960 0.18546 0.29804 24 1PX -0.02554 0.00047 -0.04188 -0.16792 0.10230 25 1PY 0.02484 0.12438 -0.05123 -0.00266 0.00486 26 1PZ 0.00450 0.00714 0.00215 0.02791 -0.01727 27 9 H 1S 0.09894 0.02960 -0.00328 0.17471 -0.01941 28 10 C 1S 0.03081 0.30223 -0.22911 -0.15381 0.35751 29 1PX -0.01765 -0.09685 0.04772 -0.06046 -0.04625 30 1PY 0.00771 0.06941 -0.04218 -0.11348 -0.02784 31 1PZ 0.00307 0.01921 -0.01022 0.00355 0.00552 32 11 C 1S 0.02879 0.30168 -0.21264 -0.33314 0.10979 33 1PX -0.01751 -0.11332 0.04741 0.04896 0.05334 34 1PY -0.00498 -0.04307 0.04327 -0.01815 -0.15359 35 1PZ 0.00215 0.01487 -0.00565 -0.00779 -0.01729 36 12 H 1S 0.02072 0.09269 -0.06096 0.09868 0.12767 37 13 H 1S 0.00656 0.08523 -0.07510 -0.05972 0.15281 38 14 H 1S 0.00589 0.08464 -0.06886 -0.13344 0.04515 39 15 O 1S 0.31783 0.08609 0.59069 -0.22795 0.42035 40 1PX 0.00151 0.07638 0.13969 -0.01515 -0.07414 41 1PY -0.12362 0.02167 -0.01130 -0.02590 -0.08724 42 1PZ 0.08778 0.03629 0.14010 -0.03894 -0.01482 43 16 O 1S 0.47275 -0.25343 -0.32836 -0.18040 -0.13632 44 1PX 0.23039 -0.09104 -0.09270 -0.02287 -0.01859 45 1PY 0.01602 -0.00228 0.01633 -0.02171 0.02067 46 1PZ -0.14836 0.07381 0.08316 0.04216 0.01469 47 17 S 1S 0.57436 -0.15510 -0.07993 0.02131 0.06551 48 1PX -0.07146 0.12551 0.19017 0.13914 0.07443 49 1PY 0.05984 0.00889 0.12897 -0.10040 0.12316 50 1PZ 0.23098 -0.07342 -0.07959 0.00409 -0.04570 51 1D 0 -0.01026 -0.00224 -0.01199 -0.00183 -0.01382 52 1D+1 -0.04496 0.02887 0.03581 0.02807 0.00937 53 1D-1 -0.00796 0.00335 0.00618 -0.00722 -0.00094 54 1D+2 0.02835 -0.01394 -0.02905 -0.00169 -0.02535 55 1D-2 0.00977 -0.00136 0.01291 -0.01701 0.01401 56 18 H 1S 0.06927 0.06540 0.13098 -0.02714 -0.11043 57 19 H 1S 0.08053 0.03124 -0.01732 0.19319 0.00578 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87082 -0.80671 -0.78776 -0.71687 1 1 C 1S 0.31608 0.32929 -0.01609 0.07255 0.21351 2 1PX 0.00067 -0.02272 0.18229 0.05134 -0.05796 3 1PY 0.03980 0.06797 -0.11711 0.11143 0.06489 4 1PZ 0.00536 0.05841 0.09862 0.03177 0.19057 5 2 C 1S 0.06077 -0.17407 0.25672 -0.08914 -0.17726 6 1PX -0.13283 -0.18336 -0.07183 0.15287 -0.13968 7 1PY 0.02576 0.13283 -0.01067 0.31351 -0.07147 8 1PZ 0.02310 0.04212 0.02148 -0.00804 0.04292 9 3 C 1S 0.03630 -0.19470 -0.09657 -0.27783 0.12588 10 1PX 0.16233 -0.19860 -0.00242 0.06815 0.12730 11 1PY -0.00939 -0.07087 0.26410 -0.21025 -0.11525 12 1PZ -0.02002 0.03658 -0.00775 -0.03372 -0.05076 13 4 C 1S -0.28640 0.31240 -0.14559 0.07589 -0.24469 14 1PX 0.05558 -0.08793 -0.14112 -0.15999 0.04930 15 1PY -0.01418 -0.04065 0.14322 -0.10431 0.12491 16 1PZ 0.02117 0.02602 -0.06538 -0.03027 -0.12432 17 5 H 1S -0.12245 -0.04088 -0.11554 0.23106 -0.02775 18 6 H 1S 0.15456 0.16842 -0.06448 0.10070 0.10414 19 7 C 1S -0.28283 -0.14749 -0.15903 0.29617 -0.08838 20 1PX -0.13761 0.12724 -0.20077 -0.07583 0.25646 21 1PY 0.02516 0.02433 -0.04840 0.17451 -0.01265 22 1PZ 0.02244 -0.01727 0.03217 0.02047 -0.03227 23 8 C 1S 0.32160 -0.12988 -0.10608 0.29640 0.15559 24 1PX 0.07393 0.14235 0.21254 0.10409 -0.21887 25 1PY -0.00093 -0.05813 0.04910 -0.17985 0.00891 26 1PZ -0.01011 -0.02389 -0.03717 -0.02994 0.02795 27 9 H 1S -0.11967 0.16411 -0.08372 0.03769 -0.18885 28 10 C 1S 0.17384 0.28158 0.23895 -0.00898 -0.21957 29 1PX -0.10728 0.14773 0.04868 -0.15955 -0.08254 30 1PY -0.16599 0.07250 -0.05638 -0.24044 0.11952 31 1PZ 0.00806 -0.01858 -0.01234 0.01042 0.01783 32 11 C 1S -0.28152 0.25233 -0.13764 -0.21485 0.20194 33 1PX 0.03520 0.12515 0.02709 -0.12419 0.07231 34 1PY -0.14750 -0.12662 -0.21027 0.13575 0.16088 35 1PZ -0.01318 -0.02605 -0.01489 0.02622 -0.00018 36 12 H 1S 0.14055 -0.03233 -0.09207 0.23359 0.07975 37 13 H 1S 0.08579 0.16988 0.14990 0.00674 -0.18706 38 14 H 1S -0.13981 0.15255 -0.09416 -0.13352 0.17223 39 15 O 1S -0.08370 -0.24306 -0.18649 -0.04570 -0.21345 40 1PX 0.12540 0.14196 -0.11617 -0.04451 -0.06455 41 1PY 0.17186 0.11878 -0.27791 -0.04792 -0.13049 42 1PZ 0.09445 0.11664 -0.06982 -0.01421 0.10108 43 16 O 1S 0.31524 -0.07381 -0.32445 -0.21780 -0.23227 44 1PX -0.00609 0.01695 0.07907 0.06243 0.10069 45 1PY 0.00099 -0.04314 0.02461 -0.01177 0.04706 46 1PZ -0.02633 0.02773 -0.04617 -0.02823 -0.09761 47 17 S 1S -0.20816 0.00456 0.34675 0.20720 0.26391 48 1PX -0.19768 0.07306 0.12418 0.06895 0.00256 49 1PY -0.02238 -0.17529 0.07633 -0.03446 0.07866 50 1PZ 0.02481 0.07022 -0.03687 -0.00283 -0.03211 51 1D 0 0.01547 0.01131 -0.01282 -0.00288 -0.00539 52 1D+1 -0.03380 0.02110 0.01737 0.01343 -0.00242 53 1D-1 0.01243 -0.00374 -0.00403 -0.00722 0.01464 54 1D+2 0.02758 0.01450 -0.02146 -0.01441 -0.00336 55 1D-2 0.00174 -0.02553 0.01195 -0.00636 0.00881 56 18 H 1S 0.13826 0.17869 0.00813 0.03658 0.21477 57 19 H 1S -0.12285 0.16058 -0.13162 0.10642 -0.16633 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62149 -0.61063 -0.58660 -0.56318 1 1 C 1S -0.00199 -0.08254 -0.03505 -0.02657 -0.05988 2 1PX 0.21508 0.04214 -0.22901 -0.20732 -0.08345 3 1PY -0.12620 -0.14269 -0.26912 0.23077 0.03079 4 1PZ 0.12707 -0.41077 0.11801 0.02081 0.00692 5 2 C 1S 0.06811 0.06447 -0.06245 -0.17863 0.13576 6 1PX -0.18133 -0.15397 -0.10680 0.11734 0.11772 7 1PY 0.12233 -0.03169 -0.21147 -0.14941 -0.12609 8 1PZ 0.08362 -0.16308 0.06400 -0.02190 0.10433 9 3 C 1S 0.06682 0.02983 -0.05287 0.24023 -0.00082 10 1PX -0.20287 -0.05698 -0.09560 -0.11234 0.14551 11 1PY -0.07415 0.08383 0.21892 -0.03943 0.14469 12 1PZ 0.06855 -0.14505 0.09216 0.00675 0.18176 13 4 C 1S -0.01642 -0.08223 0.01203 -0.02111 -0.03931 14 1PX 0.26026 -0.05485 -0.08184 0.21036 -0.10960 15 1PY 0.06258 0.11535 0.21968 0.20530 -0.03528 16 1PZ 0.04469 -0.25806 0.16745 -0.08395 0.36957 17 5 H 1S 0.18614 0.07282 0.06731 0.28574 -0.06276 18 6 H 1S -0.06494 -0.06335 -0.23321 0.11962 -0.02291 19 7 C 1S 0.03858 -0.00525 0.09336 0.15708 -0.03801 20 1PX 0.02186 0.05217 0.26967 0.03147 -0.09115 21 1PY 0.25994 0.11299 0.00566 0.28854 -0.05124 22 1PZ 0.02924 -0.08363 -0.01439 0.00836 0.08678 23 8 C 1S 0.03351 0.06317 0.03987 -0.15559 0.03955 24 1PX -0.04288 -0.01391 0.28516 -0.01597 -0.05067 25 1PY -0.25684 -0.15150 -0.05890 0.20944 -0.18672 26 1PZ 0.00855 -0.07695 -0.01920 0.01012 0.10816 27 9 H 1S -0.01743 -0.19312 0.12542 -0.09550 0.23482 28 10 C 1S 0.04054 -0.03251 0.00479 0.16899 -0.07558 29 1PX 0.23244 0.07013 -0.19028 0.19253 0.17170 30 1PY -0.16721 -0.12553 -0.21904 -0.15779 -0.13084 31 1PZ -0.03845 -0.05530 0.03261 -0.04174 0.03296 32 11 C 1S 0.03841 0.03730 -0.04120 -0.18071 0.02882 33 1PX 0.26516 0.15818 -0.17731 -0.04839 0.25152 34 1PY 0.10414 0.14108 0.23715 -0.03069 0.11467 35 1PZ -0.02710 -0.05730 0.05490 0.00383 0.02325 36 12 H 1S 0.18170 0.13204 0.03139 -0.22672 0.15313 37 13 H 1S 0.20698 0.07672 -0.01291 0.26182 0.10765 38 14 H 1S 0.20291 0.15527 -0.07121 -0.13231 0.20674 39 15 O 1S 0.02301 -0.05581 -0.10683 -0.01672 0.07687 40 1PX -0.16812 0.41249 0.08549 -0.06377 -0.10212 41 1PY -0.25014 0.12018 -0.08083 0.18597 0.26304 42 1PZ -0.14104 0.01861 0.27511 0.09333 0.05592 43 16 O 1S 0.18007 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0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50326 42 1PZ 0.00000 1.59767 43 16 O 1S 0.00000 0.00000 1.88472 44 1PX 0.00000 0.00000 0.00000 1.46070 45 1PY 0.00000 0.00000 0.00000 0.00000 1.69511 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PZ 1.65915 47 17 S 1S 0.00000 1.83998 48 1PX 0.00000 0.00000 0.75972 49 1PY 0.00000 0.00000 0.00000 0.76052 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.06300 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1D 0 0.08271 52 1D+1 0.00000 0.06927 53 1D-1 0.00000 0.00000 0.02901 54 1D+2 0.00000 0.00000 0.00000 0.06662 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.10857 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 0.86358 57 19 H 1S 0.00000 0.81070 Gross orbital populations: 1 1 1 C 1S 1.09756 2 1PX 0.88353 3 1PY 1.05141 4 1PZ 0.98557 5 2 C 1S 1.10299 6 1PX 0.97855 7 1PY 0.98152 8 1PZ 1.03927 9 3 C 1S 1.08015 10 1PX 0.91933 11 1PY 0.94677 12 1PZ 0.96074 13 4 C 1S 1.13509 14 1PX 1.09465 15 1PY 1.17675 16 1PZ 1.20491 17 5 H 1S 0.85089 18 6 H 1S 0.84571 19 7 C 1S 1.10614 20 1PX 0.97010 21 1PY 1.06331 22 1PZ 0.98390 23 8 C 1S 1.10869 24 1PX 0.98507 25 1PY 1.07188 26 1PZ 1.04105 27 9 H 1S 0.79208 28 10 C 1S 1.10538 29 1PX 1.02331 30 1PY 1.00374 31 1PZ 0.97841 32 11 C 1S 1.10544 33 1PX 1.05209 34 1PY 0.99097 35 1PZ 1.01857 36 12 H 1S 0.84607 37 13 H 1S 0.85399 38 14 H 1S 0.84898 39 15 O 1S 1.86895 40 1PX 1.59223 41 1PY 1.50326 42 1PZ 1.59767 43 16 O 1S 1.88472 44 1PX 1.46070 45 1PY 1.69511 46 1PZ 1.65915 47 17 S 1S 1.83998 48 1PX 0.75972 49 1PY 0.76052 50 1PZ 1.06300 51 1D 0 0.08271 52 1D+1 0.06927 53 1D-1 0.02901 54 1D+2 0.06662 55 1D-2 0.10857 56 18 H 1S 0.86358 57 19 H 1S 0.81070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.018061 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.102319 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.906985 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611406 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850887 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845715 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 4.123456 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206686 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.792076 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.110843 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.167077 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846072 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853988 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848980 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562103 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699666 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779403 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863579 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.810697 Mulliken charges: 1 1 C -0.018061 2 C -0.102319 3 C 0.093015 4 C -0.611406 5 H 0.149113 6 H 0.154285 7 C -0.123456 8 C -0.206686 9 H 0.207924 10 C -0.110843 11 C -0.167077 12 H 0.153928 13 H 0.146012 14 H 0.151020 15 O -0.562103 16 O -0.699666 17 S 1.220597 18 H 0.136421 19 H 0.189303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272645 2 C -0.102319 3 C 0.093015 4 C -0.214179 7 C 0.025657 8 C -0.052758 10 C 0.035169 11 C -0.016058 15 O -0.562103 16 O -0.699666 17 S 1.220597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0858 Y= -0.8276 Z= -0.6351 Tot= 4.2169 N-N= 3.410669919124D+02 E-N=-6.103383833732D+02 KE=-3.436847202440D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159772 -0.937888 2 O -1.112280 -1.079617 3 O -1.071534 -0.938492 4 O -1.004079 -0.990090 5 O -0.982660 -0.936472 6 O -0.916752 -0.876764 7 O -0.870825 -0.846031 8 O -0.806706 -0.727185 9 O -0.787763 -0.760796 10 O -0.716871 -0.689336 11 O -0.653526 -0.585857 12 O -0.621486 -0.559781 13 O -0.610634 -0.550978 14 O -0.586603 -0.584554 15 O -0.563175 -0.500609 16 O -0.544520 -0.497327 17 O -0.535536 -0.492200 18 O -0.527474 -0.491742 19 O -0.518534 -0.446816 20 O -0.494399 -0.437372 21 O -0.476420 -0.434497 22 O -0.468019 -0.421135 23 O -0.456250 -0.359948 24 O -0.448991 -0.416130 25 O -0.406937 -0.292058 26 O -0.399258 -0.282701 27 O -0.366307 -0.388648 28 O -0.359063 -0.383920 29 O -0.326063 -0.275290 30 V -0.005181 -0.252455 31 V -0.002204 -0.275482 32 V 0.010359 -0.147026 33 V 0.030726 -0.157972 34 V 0.044784 -0.116295 35 V 0.083333 -0.234830 36 V 0.112763 -0.148427 37 V 0.123385 -0.197974 38 V 0.133300 -0.196823 39 V 0.156991 -0.230159 40 V 0.164080 -0.217071 41 V 0.168729 -0.170921 42 V 0.173516 -0.205780 43 V 0.175718 -0.223085 44 V 0.183134 -0.228159 45 V 0.190268 -0.240746 46 V 0.195219 -0.245292 47 V 0.199056 -0.258026 48 V 0.204289 -0.250296 49 V 0.207756 -0.123952 50 V 0.209967 -0.213460 51 V 0.213682 -0.148763 52 V 0.215019 -0.226697 53 V 0.217791 -0.228648 54 V 0.221416 -0.192288 55 V 0.230000 -0.123151 56 V 0.234142 -0.106421 57 V 0.266195 -0.030337 Total kinetic energy from orbitals=-3.436847202440D+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 -0.000015472 -0.000020240 -0.000097705 2 6 0.000013131 -0.000009152 -0.000041394 3 6 0.000000082 -0.000015987 -0.000085288 4 6 -0.000020965 -0.000080067 -0.000140677 5 1 -0.000005342 -0.000005123 0.000010850 6 1 -0.000001507 -0.000004168 -0.000010061 7 6 -0.000018940 -0.000011400 0.000077045 8 6 0.000049649 0.000018004 -0.000051571 9 1 0.000011105 -0.000019891 -0.000057348 10 6 0.000012033 0.000021514 0.000065854 11 6 0.000014405 0.000017559 0.000130089 12 1 0.000007370 0.000006563 -0.000008878 13 1 -0.000001426 0.000003953 0.000009257 14 1 -0.000014639 -0.000003747 0.000021324 15 8 -0.000003816 -0.000075266 -0.000144513 16 8 0.000230955 0.000126852 0.000181421 17 16 -0.000257994 0.000007385 0.000170775 18 1 -0.000002792 0.000001187 -0.000011476 19 1 0.000004164 0.000042026 -0.000017703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257994 RMS 0.000074053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316333 RMS 0.000097849 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04305 0.06436 0.06663 0.06840 Eigenvalues --- 0.07360 0.10013 0.11111 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19114 0.22000 0.22277 0.22783 0.23267 Eigenvalues --- 0.23756 0.24631 0.31244 0.32386 0.32738 Eigenvalues --- 0.32946 0.33005 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36476 0.39019 0.40296 Eigenvalues --- 0.41554 0.44307 0.45351 0.45854 0.46128 Eigenvalues --- 0.89982 RFO step: Lambda=-4.02494169D-05 EMin= 7.98886124D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01051062 RMS(Int)= 0.00006856 Iteration 2 RMS(Cart)= 0.00008359 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83924 0.00001 0.00000 -0.00018 -0.00018 2.83905 R2 2.09515 0.00000 0.00000 0.00000 0.00000 2.09514 R3 2.70735 0.00000 0.00000 -0.00022 -0.00021 2.70713 R4 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R5 2.66293 -0.00002 0.00000 0.00028 0.00028 2.66322 R6 2.64594 -0.00006 0.00000 -0.00009 -0.00009 2.64585 R7 2.80193 0.00003 0.00000 0.00049 0.00049 2.80242 R8 2.65413 0.00003 0.00000 0.00017 0.00017 2.65430 R9 2.10143 -0.00006 0.00000 -0.00018 -0.00018 2.10125 R10 3.48224 -0.00007 0.00000 -0.00009 -0.00009 3.48215 R11 2.08924 -0.00004 0.00000 -0.00011 -0.00011 2.08913 R12 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R13 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63902 R14 2.63806 0.00001 0.00000 -0.00002 -0.00002 2.63804 R15 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R16 2.64450 -0.00001 0.00000 -0.00016 -0.00016 2.64434 R17 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R18 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R19 3.17768 -0.00007 0.00000 -0.00046 -0.00046 3.17722 R20 2.76641 -0.00006 0.00000 -0.00007 -0.00007 2.76634 A1 1.97919 -0.00004 0.00000 -0.00041 -0.00040 1.97879 A2 1.90004 0.00027 0.00000 0.00154 0.00152 1.90156 A3 1.96489 -0.00007 0.00000 -0.00021 -0.00022 1.96467 A4 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A5 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A6 1.91502 -0.00017 0.00000 -0.00111 -0.00110 1.91391 A7 2.07311 0.00003 0.00000 0.00130 0.00128 2.07439 A8 2.11412 -0.00006 0.00000 -0.00131 -0.00129 2.11284 A9 2.09510 0.00003 0.00000 0.00008 0.00008 2.09519 A10 2.09298 -0.00018 0.00000 0.00121 0.00118 2.09415 A11 2.08424 -0.00002 0.00000 -0.00054 -0.00054 2.08370 A12 2.10582 0.00020 0.00000 -0.00077 -0.00076 2.10506 A13 1.92618 -0.00018 0.00000 -0.00173 -0.00172 1.92445 A14 1.96037 0.00022 0.00000 0.00341 0.00337 1.96375 A15 1.96741 0.00006 0.00000 0.00021 0.00021 1.96762 A16 1.90107 -0.00014 0.00000 -0.00201 -0.00200 1.89907 A17 1.82645 0.00003 0.00000 -0.00057 -0.00058 1.82587 A18 1.87638 -0.00001 0.00000 0.00037 0.00039 1.87677 A19 2.09427 -0.00001 0.00000 -0.00017 -0.00017 2.09410 A20 2.09700 0.00001 0.00000 0.00026 0.00026 2.09725 A21 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09183 A22 2.09763 -0.00002 0.00000 0.00035 0.00034 2.09797 A23 2.09461 0.00002 0.00000 -0.00014 -0.00014 2.09447 A24 2.09094 0.00000 0.00000 -0.00024 -0.00024 2.09070 A25 2.09868 0.00001 0.00000 -0.00001 -0.00001 2.09867 A26 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A27 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09265 A28 2.09365 0.00000 0.00000 -0.00019 -0.00019 2.09346 A29 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A30 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A31 2.09270 -0.00023 0.00000 -0.00129 -0.00133 2.09137 A32 1.77250 0.00009 0.00000 0.00073 0.00067 1.77317 A33 1.80580 -0.00020 0.00000 -0.00147 -0.00145 1.80434 A34 1.91548 -0.00007 0.00000 -0.00205 -0.00204 1.91343 D1 -2.86057 -0.00001 0.00000 0.00807 0.00807 -2.85250 D2 0.23666 0.00003 0.00000 0.01009 0.01009 0.24675 D3 -0.87512 0.00012 0.00000 0.00931 0.00932 -0.86580 D4 2.22211 0.00016 0.00000 0.01134 0.01134 2.23345 D5 1.25229 0.00005 0.00000 0.00884 0.00884 1.26113 D6 -1.93366 0.00009 0.00000 0.01087 0.01086 -1.92280 D7 1.06489 -0.00002 0.00000 0.00577 0.00576 1.07065 D8 -3.11468 0.00005 0.00000 0.00624 0.00624 -3.10844 D9 -1.09252 0.00000 0.00000 0.00575 0.00574 -1.08678 D10 -0.07098 -0.00012 0.00000 -0.00764 -0.00764 -0.07863 D11 3.08946 -0.00002 0.00000 -0.00113 -0.00113 3.08833 D12 3.11447 -0.00016 0.00000 -0.00960 -0.00961 3.10487 D13 -0.00826 -0.00006 0.00000 -0.00310 -0.00310 -0.01136 D14 0.03929 -0.00001 0.00000 -0.00040 -0.00040 0.03889 D15 -3.09877 -0.00006 0.00000 -0.00253 -0.00252 -3.10129 D16 3.13596 0.00003 0.00000 0.00168 0.00168 3.13764 D17 -0.00209 -0.00002 0.00000 -0.00044 -0.00044 -0.00254 D18 -1.35386 0.00001 0.00000 -0.00492 -0.00492 -1.35878 D19 0.77119 -0.00014 0.00000 -0.00638 -0.00639 0.76480 D20 2.89415 0.00006 0.00000 -0.00320 -0.00321 2.89095 D21 1.76864 -0.00009 0.00000 -0.01151 -0.01151 1.75713 D22 -2.38950 -0.00024 0.00000 -0.01297 -0.01298 -2.40248 D23 -0.26653 -0.00004 0.00000 -0.00979 -0.00979 -0.27633 D24 0.01079 0.00009 0.00000 0.00418 0.00418 0.01497 D25 -3.13726 0.00000 0.00000 -0.00045 -0.00045 -3.13771 D26 -3.11180 0.00019 0.00000 0.01071 0.01071 -3.10109 D27 0.02333 0.00010 0.00000 0.00608 0.00608 0.02941 D28 -0.52553 0.00020 0.00000 0.01684 0.01684 -0.50869 D29 -2.51177 0.00031 0.00000 0.01928 0.01929 -2.49248 D30 1.61377 0.00002 0.00000 0.01550 0.01549 1.62926 D31 -0.37247 0.00013 0.00000 0.01794 0.01794 -0.35453 D32 -2.69966 -0.00001 0.00000 0.01404 0.01404 -2.68563 D33 1.59728 0.00009 0.00000 0.01648 0.01649 1.61377 D34 0.00998 0.00007 0.00000 0.00293 0.00294 0.01291 D35 -3.13704 0.00004 0.00000 0.00174 0.00174 -3.13530 D36 -3.12808 0.00002 0.00000 0.00081 0.00081 -3.12727 D37 0.00809 -0.00001 0.00000 -0.00039 -0.00038 0.00770 D38 -0.00299 -0.00004 0.00000 -0.00172 -0.00172 -0.00471 D39 3.13809 -0.00006 0.00000 -0.00283 -0.00283 3.13526 D40 -3.13813 0.00005 0.00000 0.00290 0.00290 -3.13523 D41 0.00294 0.00003 0.00000 0.00179 0.00179 0.00474 D42 -0.00746 -0.00004 0.00000 -0.00186 -0.00186 -0.00932 D43 3.13956 -0.00001 0.00000 -0.00066 -0.00066 3.13890 D44 3.13465 -0.00002 0.00000 -0.00075 -0.00075 3.13390 D45 -0.00152 0.00001 0.00000 0.00044 0.00044 -0.00107 D46 -0.36532 -0.00011 0.00000 -0.01642 -0.01641 -0.38173 D47 1.53747 -0.00032 0.00000 -0.01842 -0.01843 1.51904 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.063164 0.001800 NO RMS Displacement 0.010507 0.001200 NO Predicted change in Energy=-2.027502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.787467 -0.943879 -0.009710 2 6 0 -1.616992 -1.873889 -0.158593 3 6 0 -1.847906 -3.264142 -0.152436 4 6 0 -3.212409 -3.787730 0.098981 5 1 0 -0.144721 -0.304310 -0.360261 6 1 0 -2.562258 0.098649 -0.312421 7 6 0 -0.321498 -1.379291 -0.352007 8 6 0 -0.770881 -4.142620 -0.355359 9 1 0 -3.446669 -3.746388 1.185169 10 6 0 0.518430 -3.641438 -0.543214 11 6 0 0.745889 -2.260742 -0.536296 12 1 0 -0.938393 -5.217951 -0.356184 13 1 0 1.350479 -4.328082 -0.694205 14 1 0 1.752975 -1.873718 -0.680596 15 8 0 -3.809448 -1.330197 -0.936273 16 8 0 -5.629367 -2.815605 0.114945 17 16 0 -4.506851 -2.855909 -0.823830 18 1 0 -3.198673 -0.939772 1.017792 19 1 0 -3.316357 -4.855392 -0.168352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502363 0.000000 3 C 2.507342 1.409313 0.000000 4 C 2.877478 2.504893 1.482978 0.000000 5 H 2.741539 2.161441 3.421204 4.664314 0.000000 6 H 1.108701 2.192737 3.441549 3.961804 2.451357 7 C 2.527400 1.400121 2.433601 3.789635 1.089450 8 C 3.797108 2.429354 1.404594 2.508671 3.889052 9 H 3.117105 2.942732 2.139578 1.111932 5.013892 10 C 4.300046 2.798605 2.427880 3.788531 3.407295 11 C 3.807364 2.423947 2.807478 4.289917 2.156803 12 H 4.669776 3.417937 2.164740 2.724675 4.977329 13 H 5.389244 3.887908 3.413963 4.662732 4.305564 14 H 4.682980 3.410156 3.895969 5.378310 2.483326 15 O 1.432552 2.388985 2.863946 2.732704 3.848955 16 O 3.405187 4.130473 3.817345 2.605181 6.050931 17 S 2.697209 3.123810 2.772619 1.842675 5.074814 18 H 1.106738 2.181323 2.932013 2.992536 3.410200 19 H 3.950294 3.431807 2.165336 1.105520 5.550536 6 7 8 9 10 6 H 0.000000 7 C 2.684563 0.000000 8 C 4.604263 2.799633 0.000000 9 H 4.220103 4.211028 3.112887 0.000000 10 C 4.850995 2.420609 1.395993 4.326700 0.000000 11 C 4.069482 1.396508 2.423797 4.769500 1.399323 12 H 5.559235 3.887916 1.088301 3.291309 2.154695 13 H 5.920407 3.407048 2.156242 5.184886 1.089305 14 H 4.758889 2.157746 3.409332 5.833033 2.160511 15 O 1.996566 3.536887 4.180917 3.235754 4.922078 16 O 4.252373 5.518561 5.058363 2.603057 6.237834 17 S 3.573849 4.463205 3.979015 2.439880 5.094040 18 H 1.803554 3.216778 4.247111 2.822519 4.853101 19 H 5.013177 4.591970 2.649993 1.754677 4.039777 11 12 13 14 15 11 C 0.000000 12 H 3.407981 0.000000 13 H 2.159713 2.478924 0.000000 14 H 1.088500 4.304951 2.487185 0.000000 15 O 4.666582 4.867657 5.972499 5.594760 0.000000 16 O 6.432408 5.291357 7.187528 7.484585 2.573636 17 S 5.294165 4.304861 6.040895 6.338032 1.681313 18 H 4.440689 5.029860 5.925062 5.317481 2.084190 19 H 4.834194 2.412767 4.725880 5.903466 3.641406 16 17 18 19 16 O 0.000000 17 S 1.463886 0.000000 18 H 3.200337 2.962175 0.000000 19 H 3.096934 2.417614 4.093027 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 -0.416784 1.617798 0.409873 2 6 0 0.786392 0.734166 0.240588 3 6 0 0.603505 -0.662497 0.195316 4 6 0 -0.744406 -1.240966 0.413796 5 1 0 2.205474 2.359261 0.109822 6 1 0 -0.224859 2.677516 0.146475 7 6 0 2.065799 1.279260 0.078327 8 6 0 1.712015 -1.495926 -0.027136 9 1 0 -0.990015 -1.246323 1.498250 10 6 0 2.984964 -0.944664 -0.183675 11 6 0 3.164607 0.441870 -0.125710 12 1 0 1.581695 -2.575637 -0.067620 13 1 0 3.841559 -1.596701 -0.350039 14 1 0 4.159045 0.867930 -0.245708 15 8 0 -1.416201 1.230041 -0.540399 16 8 0 -3.193490 -0.353083 0.438662 17 16 0 -2.061595 -0.321619 -0.489124 18 1 0 -0.837399 1.571300 1.432511 19 1 0 -0.808996 -2.301363 0.107922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4216100 0.6898597 0.5680187 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0687309575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_exo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 -0.000222 -0.000287 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) = -0.789063888070E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080878 0.000020128 0.000043037 2 6 -0.000135183 -0.000199263 -0.000142394 3 6 -0.000008233 0.000090726 0.000118548 4 6 0.000049428 0.000023760 -0.000373207 5 1 -0.000000363 0.000011704 -0.000029741 6 1 -0.000016598 -0.000000429 -0.000047435 7 6 0.000005504 0.000054194 0.000166538 8 6 0.000007019 -0.000000329 0.000249698 9 1 0.000013953 -0.000016179 0.000127839 10 6 0.000009461 -0.000025744 0.000018739 11 6 0.000042198 0.000008116 -0.000075590 12 1 -0.000017570 -0.000002096 -0.000118090 13 1 -0.000008106 -0.000003565 -0.000023570 14 1 0.000002693 -0.000001390 0.000040202 15 8 0.000100642 -0.000146498 -0.000299149 16 8 -0.000062186 0.000056256 0.000241716 17 16 0.000025170 0.000044710 0.000127075 18 1 0.000030707 0.000025815 0.000097747 19 1 0.000042343 0.000060083 -0.000121963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373207 RMS 0.000104888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204244 RMS 0.000067832 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.27D-05 DEPred=-2.03D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8660D-01 Trust test= 1.61D+00 RLast= 6.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00236 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02116 0.02125 Eigenvalues --- 0.02462 0.04181 0.06437 0.06722 0.07011 Eigenvalues --- 0.07518 0.10066 0.11101 0.11508 0.11828 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19205 0.22000 0.22203 0.22792 0.23173 Eigenvalues --- 0.23671 0.24660 0.31270 0.32504 0.32738 Eigenvalues --- 0.32953 0.33070 0.33510 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36492 0.39017 0.40416 Eigenvalues --- 0.41666 0.44339 0.45369 0.45859 0.46143 Eigenvalues --- 0.90467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.24716585D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67237 -1.67237 Iteration 1 RMS(Cart)= 0.02641940 RMS(Int)= 0.00045076 Iteration 2 RMS(Cart)= 0.00053148 RMS(Int)= 0.00010735 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83905 0.00003 -0.00031 -0.00014 -0.00041 2.83865 R2 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R3 2.70713 0.00005 -0.00036 -0.00003 -0.00033 2.70680 R4 2.09143 0.00008 -0.00005 0.00067 0.00062 2.09205 R5 2.66322 -0.00015 0.00047 -0.00041 0.00004 2.66326 R6 2.64585 0.00004 -0.00015 0.00042 0.00025 2.64609 R7 2.80242 -0.00016 0.00082 -0.00058 0.00023 2.80265 R8 2.65430 -0.00002 0.00028 -0.00009 0.00017 2.65446 R9 2.10125 0.00012 -0.00031 0.00116 0.00085 2.10210 R10 3.48215 -0.00012 -0.00015 -0.00082 -0.00104 3.48112 R11 2.08913 -0.00003 -0.00019 -0.00017 -0.00035 2.08878 R12 2.05876 0.00001 -0.00003 0.00010 0.00008 2.05884 R13 2.63902 0.00005 -0.00031 0.00028 -0.00001 2.63900 R14 2.63804 0.00001 -0.00003 -0.00003 -0.00005 2.63800 R15 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R16 2.64434 0.00003 -0.00027 0.00006 -0.00017 2.64416 R17 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R18 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R19 3.17722 -0.00008 -0.00077 -0.00088 -0.00167 3.17555 R20 2.76634 0.00020 -0.00012 0.00067 0.00055 2.76689 A1 1.97879 -0.00001 -0.00066 -0.00083 -0.00139 1.97741 A2 1.90156 0.00008 0.00254 -0.00049 0.00186 1.90342 A3 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A4 1.79455 -0.00002 0.00071 -0.00120 -0.00041 1.79414 A5 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90196 A6 1.91391 0.00000 -0.00185 0.00205 0.00026 1.91417 A7 2.07439 0.00005 0.00214 0.00185 0.00378 2.07817 A8 2.11284 -0.00005 -0.00215 -0.00172 -0.00369 2.10915 A9 2.09519 0.00000 0.00014 -0.00019 -0.00002 2.09516 A10 2.09415 -0.00009 0.00197 0.00256 0.00426 2.09841 A11 2.08370 0.00005 -0.00091 -0.00010 -0.00098 2.08271 A12 2.10506 0.00003 -0.00127 -0.00240 -0.00349 2.10157 A13 1.92445 -0.00015 -0.00288 -0.00167 -0.00444 1.92001 A14 1.96375 0.00017 0.00564 0.00475 0.01000 1.97375 A15 1.96762 -0.00001 0.00036 -0.00223 -0.00178 1.96584 A16 1.89907 -0.00006 -0.00335 -0.00065 -0.00393 1.89514 A17 1.82587 0.00006 -0.00096 0.00077 -0.00024 1.82563 A18 1.87677 -0.00003 0.00064 -0.00124 -0.00043 1.87634 A19 2.09410 0.00001 -0.00028 -0.00008 -0.00033 2.09377 A20 2.09725 -0.00001 0.00043 0.00030 0.00068 2.09793 A21 2.09183 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A22 2.09797 -0.00001 0.00057 0.00049 0.00100 2.09897 A23 2.09447 0.00001 -0.00023 -0.00020 -0.00041 2.09406 A24 2.09070 0.00000 -0.00040 -0.00019 -0.00057 2.09012 A25 2.09867 -0.00001 -0.00002 -0.00020 -0.00022 2.09845 A26 2.09187 0.00000 0.00003 -0.00001 0.00001 2.09188 A27 2.09265 0.00001 0.00000 0.00022 0.00021 2.09285 A28 2.09346 -0.00002 -0.00031 -0.00027 -0.00057 2.09289 A29 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A30 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A31 2.09137 -0.00015 -0.00222 -0.00158 -0.00421 2.08716 A32 1.77317 0.00003 0.00113 0.00113 0.00163 1.77480 A33 1.80434 -0.00006 -0.00243 0.00009 -0.00224 1.80210 A34 1.91343 0.00002 -0.00342 0.00002 -0.00328 1.91015 D1 -2.85250 0.00003 0.01349 0.00843 0.02196 -2.83055 D2 0.24675 0.00005 0.01688 0.00690 0.02378 0.27053 D3 -0.86580 0.00004 0.01558 0.00619 0.02183 -0.84397 D4 2.23345 0.00006 0.01897 0.00465 0.02365 2.25710 D5 1.26113 0.00006 0.01479 0.00873 0.02349 1.28462 D6 -1.92280 0.00008 0.01817 0.00719 0.02531 -1.89749 D7 1.07065 0.00002 0.00963 0.00855 0.01802 1.08867 D8 -3.10844 0.00002 0.01043 0.00672 0.01707 -3.09137 D9 -1.08678 0.00002 0.00960 0.00701 0.01657 -1.07020 D10 -0.07863 -0.00002 -0.01278 -0.00132 -0.01412 -0.09274 D11 3.08833 -0.00002 -0.00189 -0.00400 -0.00592 3.08241 D12 3.10487 -0.00003 -0.01607 0.00024 -0.01583 3.08903 D13 -0.01136 -0.00003 -0.00518 -0.00244 -0.00764 -0.01900 D14 0.03889 -0.00001 -0.00066 0.00036 -0.00026 0.03863 D15 -3.10129 0.00001 -0.00422 0.00612 0.00195 -3.09934 D16 3.13764 0.00000 0.00281 -0.00114 0.00167 3.13931 D17 -0.00254 0.00002 -0.00074 0.00462 0.00388 0.00134 D18 -1.35878 -0.00005 -0.00823 -0.01537 -0.02360 -1.38238 D19 0.76480 -0.00011 -0.01069 -0.01413 -0.02495 0.73985 D20 2.89095 -0.00003 -0.00536 -0.01386 -0.01931 2.87163 D21 1.75713 -0.00005 -0.01925 -0.01262 -0.03184 1.72529 D22 -2.40248 -0.00011 -0.02171 -0.01137 -0.03319 -2.43567 D23 -0.27633 -0.00003 -0.01638 -0.01111 -0.02756 -0.30389 D24 0.01497 0.00001 0.00699 -0.00128 0.00573 0.02070 D25 -3.13771 0.00007 -0.00076 0.00867 0.00794 -3.12977 D26 -3.10109 0.00001 0.01791 -0.00406 0.01383 -3.08727 D27 0.02941 0.00007 0.01016 0.00590 0.01603 0.04544 D28 -0.50869 0.00017 0.02816 0.02322 0.05140 -0.45729 D29 -2.49248 0.00016 0.03226 0.02278 0.05511 -2.43737 D30 1.62926 0.00006 0.02590 0.02381 0.04962 1.67888 D31 -0.35453 0.00004 0.02999 0.02336 0.05333 -0.30121 D32 -2.68563 0.00009 0.02348 0.02377 0.04723 -2.63840 D33 1.61377 0.00007 0.02757 0.02332 0.05093 1.66470 D34 0.01291 0.00000 0.00491 -0.00305 0.00187 0.01478 D35 -3.13530 0.00000 0.00291 -0.00187 0.00103 -3.13427 D36 -3.12727 0.00002 0.00136 0.00270 0.00408 -3.12319 D37 0.00770 0.00002 -0.00064 0.00388 0.00324 0.01095 D38 -0.00471 0.00001 -0.00288 0.00286 -0.00004 -0.00475 D39 3.13526 0.00002 -0.00473 0.00482 0.00009 3.13535 D40 -3.13523 -0.00004 0.00485 -0.00708 -0.00224 -3.13747 D41 0.00474 -0.00003 0.00300 -0.00511 -0.00211 0.00262 D42 -0.00932 -0.00001 -0.00311 -0.00069 -0.00380 -0.01311 D43 3.13890 -0.00002 -0.00110 -0.00187 -0.00296 3.13593 D44 3.13390 -0.00002 -0.00126 -0.00265 -0.00392 3.12997 D45 -0.00107 -0.00003 0.00074 -0.00383 -0.00309 -0.00416 D46 -0.38173 -0.00015 -0.02745 -0.02138 -0.04878 -0.43051 D47 1.51904 -0.00020 -0.03081 -0.02078 -0.05166 1.46738 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.156548 0.001800 NO RMS Displacement 0.026395 0.001200 NO Predicted change in Energy=-3.782765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790444 -0.942083 -0.033165 2 6 0 -1.621209 -1.875438 -0.168009 3 6 0 -1.851175 -3.265882 -0.165979 4 6 0 -3.212882 -3.797153 0.085191 5 1 0 -0.147348 -0.304593 -0.346294 6 1 0 -2.563174 0.094671 -0.353772 7 6 0 -0.323341 -1.379769 -0.342810 8 6 0 -0.771289 -4.142202 -0.363564 9 1 0 -3.432171 -3.782073 1.175641 10 6 0 0.519891 -3.640069 -0.535152 11 6 0 0.747089 -2.259522 -0.517247 12 1 0 -0.938581 -5.217517 -0.374998 13 1 0 1.353352 -4.325870 -0.682076 14 1 0 1.755789 -1.871335 -0.646055 15 8 0 -3.815284 -1.340582 -0.951101 16 8 0 -5.606641 -2.781701 0.197787 17 16 0 -4.529623 -2.853226 -0.791522 18 1 0 -3.199548 -0.919307 0.995285 19 1 0 -3.315530 -4.858758 -0.205010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502146 0.000000 3 C 2.509961 1.409335 0.000000 4 C 2.888578 2.508091 1.483099 0.000000 5 H 2.736859 2.161390 3.421224 4.667082 0.000000 6 H 1.108738 2.191606 3.440280 3.970026 2.448608 7 C 2.524688 1.400252 2.433715 3.791620 1.089490 8 C 3.798277 2.428750 1.404681 2.506355 3.888038 9 H 3.152550 2.953005 2.136808 1.112383 5.019882 10 C 4.299935 2.798755 2.428633 3.787228 3.406799 11 C 3.805801 2.424526 2.808403 4.290526 2.156616 12 H 4.671786 3.417356 2.164578 2.720598 4.976314 13 H 5.389076 3.888045 3.414516 4.660336 4.305290 14 H 4.680532 3.410669 3.896848 5.378772 2.483238 15 O 1.432376 2.390244 2.860231 2.733410 3.859121 16 O 3.371720 4.103509 3.803982 2.602672 6.019631 17 S 2.693012 3.131088 2.781308 1.842127 5.089017 18 H 1.107066 2.181419 2.945005 3.018351 3.390226 19 H 3.955450 3.431078 2.164050 1.105332 5.549573 6 7 8 9 10 6 H 0.000000 7 C 2.681594 0.000000 8 C 4.600222 2.798593 0.000000 9 H 4.257160 4.212076 3.095018 0.000000 10 C 4.846285 2.420123 1.395968 4.308802 0.000000 11 C 4.065316 1.396501 2.423545 4.759228 1.399231 12 H 5.555097 3.886884 1.088311 3.268481 2.154329 13 H 5.915077 3.406745 2.156220 5.162176 1.089296 14 H 4.754372 2.157863 3.409217 5.821033 2.160593 15 O 1.996129 3.544745 4.178538 3.260473 4.924875 16 O 4.223793 5.492806 5.054375 2.585587 6.229638 17 S 3.570524 4.479423 3.996209 2.436573 5.116879 18 H 1.803630 3.205478 4.257929 2.877859 4.855823 19 H 5.012448 4.590812 2.647972 1.754723 4.037902 11 12 13 14 15 11 C 0.000000 12 H 3.407558 0.000000 13 H 2.159749 2.478364 0.000000 14 H 1.088465 4.304653 2.487568 0.000000 15 O 4.674177 4.861887 5.974873 5.604605 0.000000 16 O 6.415125 5.296420 7.183322 7.466338 2.570161 17 S 5.317086 4.319601 6.065481 6.363307 1.680428 18 H 4.433946 5.046212 5.928499 5.306196 2.084471 19 H 4.833052 2.409874 4.723348 5.902330 3.630974 16 17 18 19 16 O 0.000000 17 S 1.464177 0.000000 18 H 3.146206 2.949884 0.000000 19 H 3.118589 2.416646 4.119883 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 -0.422621 1.616364 0.381217 2 6 0 0.782461 0.732604 0.228938 3 6 0 0.604530 -0.664345 0.173293 4 6 0 -0.739914 -1.254734 0.381843 5 1 0 2.199121 2.362305 0.135372 6 1 0 -0.229555 2.672590 0.104787 7 6 0 2.063336 1.282090 0.094287 8 6 0 1.719118 -1.491962 -0.040885 9 1 0 -0.975442 -1.290690 1.468411 10 6 0 2.993022 -0.936394 -0.172182 11 6 0 3.168268 0.449786 -0.097049 12 1 0 1.592248 -2.571409 -0.096742 13 1 0 3.853538 -1.584811 -0.332285 14 1 0 4.163547 0.879518 -0.194544 15 8 0 -1.418426 1.216984 -0.567767 16 8 0 -3.171277 -0.333076 0.495507 17 16 0 -2.078074 -0.325978 -0.478489 18 1 0 -0.847197 1.583568 1.403104 19 1 0 -0.798652 -2.307134 0.049031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255160 0.6888809 0.5675351 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0978541156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_exo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000460 -0.000514 -0.000736 Ang= 0.12 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) = -0.789512228448E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090572 0.000202916 0.000316110 2 6 -0.000138206 -0.000369086 -0.000138670 3 6 0.000027422 0.000443064 0.000290825 4 6 -0.000115686 0.000089042 -0.000284359 5 1 0.000021504 -0.000003178 0.000042000 6 1 -0.000006738 0.000069094 -0.000020164 7 6 0.000097886 0.000023088 -0.000146294 8 6 0.000086340 -0.000113962 0.000035333 9 1 0.000018420 -0.000016656 0.000244201 10 6 -0.000013273 -0.000056880 -0.000022985 11 6 -0.000032984 0.000050439 -0.000077098 12 1 0.000015984 -0.000026994 0.000038491 13 1 -0.000007614 0.000001924 0.000011658 14 1 -0.000004399 -0.000000039 0.000029874 15 8 0.000130281 -0.000283831 -0.000326732 16 8 -0.000399395 -0.000059909 0.000280545 17 16 0.000370822 0.000101803 -0.000036931 18 1 0.000040527 -0.000009545 0.000025575 19 1 -0.000000320 -0.000041290 -0.000261381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443064 RMS 0.000162946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480418 RMS 0.000086529 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.48D-05 DEPred=-3.78D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.0454D-01 5.2734D-01 Trust test= 1.19D+00 RLast= 1.76D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00167 0.01365 0.01520 0.01666 0.02067 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02467 0.04140 0.06422 0.06693 0.07137 Eigenvalues --- 0.07731 0.10151 0.11174 0.11522 0.11866 Eigenvalues --- 0.14894 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19477 0.22000 0.22281 0.22853 0.23115 Eigenvalues --- 0.23766 0.24752 0.31314 0.32579 0.32750 Eigenvalues --- 0.32955 0.33104 0.33557 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36580 0.38992 0.40428 Eigenvalues --- 0.41663 0.44435 0.45407 0.45869 0.46144 Eigenvalues --- 0.90837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.91372822D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35743 -0.59106 0.23363 Iteration 1 RMS(Cart)= 0.01015203 RMS(Int)= 0.00007325 Iteration 2 RMS(Cart)= 0.00008126 RMS(Int)= 0.00003206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83865 0.00011 -0.00010 0.00026 0.00017 2.83881 R2 2.09521 0.00007 0.00003 0.00026 0.00029 2.09550 R3 2.70680 0.00016 -0.00007 0.00022 0.00017 2.70697 R4 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R5 2.66326 -0.00024 -0.00005 -0.00032 -0.00038 2.66288 R6 2.64609 0.00012 0.00011 0.00025 0.00035 2.64645 R7 2.80265 0.00000 -0.00003 0.00063 0.00059 2.80324 R8 2.65446 0.00014 0.00002 0.00054 0.00055 2.65501 R9 2.10210 0.00024 0.00035 0.00066 0.00101 2.10311 R10 3.48112 -0.00016 -0.00035 -0.00057 -0.00094 3.48018 R11 2.08878 0.00011 -0.00010 0.00043 0.00033 2.08910 R12 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R13 2.63900 -0.00002 0.00004 -0.00022 -0.00017 2.63883 R14 2.63800 -0.00004 -0.00001 -0.00013 -0.00013 2.63786 R15 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R16 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R17 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R18 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R19 3.17555 -0.00005 -0.00049 -0.00041 -0.00091 3.17464 R20 2.76689 0.00048 0.00021 0.00055 0.00076 2.76765 A1 1.97741 0.00004 -0.00040 0.00029 -0.00009 1.97732 A2 1.90342 -0.00019 0.00031 -0.00118 -0.00092 1.90250 A3 1.96472 0.00003 0.00007 0.00011 0.00018 1.96490 A4 1.79414 0.00004 -0.00025 0.00024 0.00002 1.79416 A5 1.90196 -0.00001 -0.00007 0.00018 0.00010 1.90205 A6 1.91417 0.00010 0.00035 0.00037 0.00073 1.91490 A7 2.07817 0.00003 0.00105 0.00054 0.00154 2.07970 A8 2.10915 0.00000 -0.00102 -0.00045 -0.00141 2.10773 A9 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A10 2.09841 0.00008 0.00125 0.00135 0.00252 2.10094 A11 2.08271 0.00006 -0.00022 -0.00010 -0.00031 2.08240 A12 2.10157 -0.00014 -0.00107 -0.00119 -0.00220 2.09937 A13 1.92001 -0.00003 -0.00119 -0.00020 -0.00135 1.91866 A14 1.97375 0.00001 0.00279 0.00143 0.00409 1.97784 A15 1.96584 -0.00003 -0.00069 -0.00103 -0.00168 1.96416 A16 1.89514 0.00006 -0.00094 0.00033 -0.00058 1.89455 A17 1.82563 0.00008 0.00005 0.00094 0.00097 1.82660 A18 1.87634 -0.00007 -0.00024 -0.00149 -0.00168 1.87466 A19 2.09377 0.00001 -0.00008 0.00003 -0.00005 2.09372 A20 2.09793 0.00001 0.00018 0.00016 0.00033 2.09826 A21 2.09148 -0.00002 -0.00010 -0.00018 -0.00028 2.09120 A22 2.09897 -0.00002 0.00028 0.00011 0.00037 2.09934 A23 2.09406 0.00002 -0.00011 0.00007 -0.00004 2.09402 A24 2.09012 0.00000 -0.00015 -0.00020 -0.00034 2.08978 A25 2.09845 -0.00003 -0.00007 -0.00010 -0.00018 2.09828 A26 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A27 2.09285 0.00002 0.00007 0.00006 0.00013 2.09298 A28 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A29 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09494 A30 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A31 2.08716 0.00007 -0.00119 -0.00037 -0.00168 2.08548 A32 1.77480 -0.00003 0.00042 0.00045 0.00068 1.77548 A33 1.80210 0.00007 -0.00046 0.00046 0.00003 1.80213 A34 1.91015 0.00013 -0.00069 0.00116 0.00050 1.91065 D1 -2.83055 0.00003 0.00596 0.00000 0.00597 -2.82457 D2 0.27053 0.00003 0.00614 0.00009 0.00623 0.27676 D3 -0.84397 -0.00001 0.00563 -0.00027 0.00537 -0.83860 D4 2.25710 -0.00002 0.00580 -0.00019 0.00563 2.26273 D5 1.28462 0.00000 0.00633 -0.00056 0.00577 1.29039 D6 -1.89749 -0.00001 0.00651 -0.00047 0.00602 -1.89146 D7 1.08867 0.00005 0.00510 0.00351 0.00856 1.09723 D8 -3.09137 0.00002 0.00464 0.00342 0.00804 -3.08333 D9 -1.07020 0.00007 0.00458 0.00390 0.00848 -1.06173 D10 -0.09274 0.00010 -0.00326 0.00310 -0.00016 -0.09291 D11 3.08241 0.00003 -0.00185 0.00137 -0.00049 3.08192 D12 3.08903 0.00011 -0.00341 0.00302 -0.00039 3.08865 D13 -0.01900 0.00004 -0.00201 0.00130 -0.00071 -0.01971 D14 0.03863 0.00002 0.00000 0.00152 0.00153 0.04015 D15 -3.09934 -0.00001 0.00129 -0.00211 -0.00082 -3.10016 D16 3.13931 0.00001 0.00020 0.00162 0.00182 3.14113 D17 0.00134 -0.00002 0.00149 -0.00201 -0.00052 0.00082 D18 -1.38238 -0.00009 -0.00728 -0.00855 -0.01583 -1.39821 D19 0.73985 -0.00004 -0.00742 -0.00728 -0.01474 0.72511 D20 2.87163 -0.00015 -0.00615 -0.00896 -0.01515 2.85649 D21 1.72529 -0.00002 -0.00869 -0.00678 -0.01546 1.70982 D22 -2.43567 0.00004 -0.00883 -0.00551 -0.01437 -2.45004 D23 -0.30389 -0.00008 -0.00756 -0.00720 -0.01478 -0.31866 D24 0.02070 -0.00003 0.00107 0.00037 0.00145 0.02215 D25 -3.12977 -0.00001 0.00294 -0.00276 0.00018 -3.12959 D26 -3.08727 -0.00010 0.00244 -0.00141 0.00103 -3.08624 D27 0.04544 -0.00009 0.00431 -0.00454 -0.00023 0.04521 D28 -0.45729 0.00007 0.01444 0.00854 0.02298 -0.43431 D29 -2.43737 -0.00008 0.01519 0.00699 0.02220 -2.41517 D30 1.67888 0.00007 0.01412 0.00948 0.02358 1.70246 D31 -0.30121 -0.00008 0.01487 0.00793 0.02279 -0.27841 D32 -2.63840 0.00016 0.01360 0.01000 0.02359 -2.61480 D33 1.66470 0.00000 0.01435 0.00844 0.02281 1.68751 D34 0.01478 -0.00001 -0.00002 0.00106 0.00104 0.01582 D35 -3.13427 0.00003 -0.00004 0.00251 0.00247 -3.13179 D36 -3.12319 -0.00004 0.00127 -0.00257 -0.00130 -3.12449 D37 0.01095 -0.00001 0.00125 -0.00112 0.00013 0.01108 D38 -0.00475 0.00000 0.00039 -0.00133 -0.00094 -0.00569 D39 3.13535 0.00000 0.00069 -0.00217 -0.00148 3.13387 D40 -3.13747 -0.00002 -0.00148 0.00179 0.00032 -3.13716 D41 0.00262 -0.00001 -0.00117 0.00095 -0.00022 0.00240 D42 -0.01311 0.00002 -0.00092 0.00062 -0.00031 -0.01342 D43 3.13593 -0.00001 -0.00091 -0.00083 -0.00174 3.13419 D44 3.12997 0.00002 -0.00123 0.00146 0.00023 3.13020 D45 -0.00416 -0.00002 -0.00121 0.00001 -0.00120 -0.00536 D46 -0.43051 -0.00011 -0.01360 -0.00730 -0.02088 -0.45139 D47 1.46738 0.00000 -0.01416 -0.00620 -0.02038 1.44700 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058057 0.001800 NO RMS Displacement 0.010148 0.001200 NO Predicted change in Energy=-6.849051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791296 -0.940653 -0.040146 2 6 0 -1.622798 -1.875611 -0.171219 3 6 0 -1.852341 -3.265923 -0.169020 4 6 0 -3.213510 -3.801050 0.078700 5 1 0 -0.148340 -0.304575 -0.344515 6 1 0 -2.563508 0.094319 -0.366619 7 6 0 -0.324341 -1.379756 -0.342588 8 6 0 -0.771278 -4.141870 -0.363881 9 1 0 -3.428164 -3.801206 1.170721 10 6 0 0.520349 -3.639626 -0.531155 11 6 0 0.747051 -2.259025 -0.512778 12 1 0 -0.937981 -5.217321 -0.375381 13 1 0 1.354487 -4.325315 -0.674546 14 1 0 1.756213 -1.870500 -0.636569 15 8 0 -3.816375 -1.343878 -0.955888 16 8 0 -5.597970 -2.768910 0.228509 17 16 0 -4.537715 -2.850678 -0.778548 18 1 0 -3.199581 -0.912091 0.988551 19 1 0 -3.315021 -4.858740 -0.226476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502236 0.000000 3 C 2.511001 1.409136 0.000000 4 C 2.893831 2.510007 1.483410 0.000000 5 H 2.735407 2.161531 3.421111 4.669017 0.000000 6 H 1.108891 2.191744 3.440354 3.974256 2.447987 7 C 2.523915 1.400439 2.433626 3.793078 1.089493 8 C 3.799087 2.428607 1.404973 2.505301 3.887577 9 H 3.170893 2.961092 2.136505 1.112918 5.027884 10 C 4.300294 2.798996 2.429085 3.786777 3.406544 11 C 3.805441 2.424841 2.808710 4.291122 2.156365 12 H 4.673012 3.417262 2.164853 2.718463 4.975897 13 H 5.389426 3.888266 3.414910 4.659273 4.305085 14 H 4.679762 3.410908 3.897110 5.379291 2.482889 15 O 1.432467 2.389608 2.858470 2.733407 3.861141 16 O 3.360375 4.093868 3.799314 2.602577 6.008309 17 S 2.691359 3.133104 2.784813 1.841630 5.092901 18 H 1.107127 2.181670 2.948823 3.028879 3.384703 19 H 3.957324 3.430121 2.163284 1.105507 5.548173 6 7 8 9 10 6 H 0.000000 7 C 2.680922 0.000000 8 C 4.599716 2.798121 0.000000 9 H 4.276232 4.217492 3.087086 0.000000 10 C 4.845574 2.419932 1.395897 4.302702 0.000000 11 C 4.064405 1.396409 2.423344 4.758667 1.399211 12 H 5.554812 3.886455 1.088355 3.255276 2.154092 13 H 5.914277 3.406608 2.156164 5.153004 1.089274 14 H 4.753249 2.157767 3.409059 5.819939 2.160619 15 O 1.996328 3.545663 4.177541 3.272863 4.925244 16 O 4.214288 5.483344 5.053009 2.580979 6.226481 17 S 3.569340 4.483993 4.003145 2.436032 5.125197 18 H 1.803867 3.202756 4.261127 2.903863 4.856628 19 H 5.011707 4.589224 2.646396 1.755944 4.035979 11 12 13 14 15 11 C 0.000000 12 H 3.407305 0.000000 13 H 2.159792 2.478020 0.000000 14 H 1.088432 4.304429 2.487758 0.000000 15 O 4.675328 4.860627 5.975444 5.606517 0.000000 16 O 6.408493 5.298575 7.181543 7.459189 2.570524 17 S 5.324418 4.326849 6.074818 6.371376 1.679948 18 H 4.432169 5.050757 5.929210 5.302778 2.085118 19 H 4.831243 2.408541 4.721187 5.900437 3.624590 16 17 18 19 16 O 0.000000 17 S 1.464579 0.000000 18 H 3.126933 2.944717 0.000000 19 H 3.128299 2.414970 4.131060 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 -0.424895 1.615901 0.372904 2 6 0 0.780764 0.731999 0.225208 3 6 0 0.604928 -0.664894 0.166591 4 6 0 -0.738566 -1.260875 0.367429 5 1 0 2.196315 2.363462 0.142979 6 1 0 -0.231718 2.671369 0.093066 7 6 0 2.061841 1.283240 0.097902 8 6 0 1.722022 -1.490541 -0.044022 9 1 0 -0.971243 -1.314346 1.454437 10 6 0 2.995960 -0.933349 -0.167102 11 6 0 3.168988 0.452889 -0.088377 12 1 0 1.597073 -2.570125 -0.102353 13 1 0 3.858161 -1.580501 -0.323053 14 1 0 4.164364 0.884065 -0.177803 15 8 0 -1.418267 1.212477 -0.577055 16 8 0 -3.163173 -0.326673 0.515608 17 16 0 -2.083903 -0.326555 -0.474426 18 1 0 -0.851082 1.586406 1.394288 19 1 0 -0.794165 -2.308105 0.017626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259710 0.6886177 0.5673981 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0994346558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_exo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000168 -0.000282 Ang= -0.04 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) = -0.789615040979E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004805 0.000152411 0.000224199 2 6 -0.000104923 -0.000266536 -0.000122206 3 6 -0.000038678 0.000326770 0.000112282 4 6 -0.000039934 0.000076719 -0.000025493 5 1 -0.000008058 0.000003318 -0.000028680 6 1 -0.000008431 -0.000006494 0.000019398 7 6 0.000118243 0.000002178 0.000023414 8 6 0.000078078 -0.000069376 0.000139582 9 1 0.000052589 -0.000017677 0.000046467 10 6 -0.000069103 -0.000106105 -0.000024236 11 6 -0.000032186 0.000100021 -0.000018415 12 1 -0.000003736 -0.000001625 0.000018445 13 1 -0.000002931 0.000002916 -0.000012917 14 1 0.000002920 0.000001208 -0.000039434 15 8 0.000017154 -0.000215994 -0.000177597 16 8 -0.000210202 -0.000050299 0.000157348 17 16 0.000224916 0.000124333 -0.000086097 18 1 0.000028915 -0.000020177 -0.000025397 19 1 0.000000170 -0.000035591 -0.000180663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326770 RMS 0.000105995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257557 RMS 0.000057483 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.03D-05 DEPred=-6.85D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 8.4853D-01 2.3003D-01 Trust test= 1.50D+00 RLast= 7.67D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02100 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02601 0.04142 0.06428 0.06594 0.06998 Eigenvalues --- 0.07506 0.10179 0.11191 0.11510 0.11837 Eigenvalues --- 0.14837 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22802 0.23074 Eigenvalues --- 0.23846 0.24687 0.31296 0.32563 0.32768 Eigenvalues --- 0.33025 0.33095 0.33462 0.34878 0.34892 Eigenvalues --- 0.34987 0.35011 0.36578 0.38764 0.40386 Eigenvalues --- 0.41695 0.44165 0.45324 0.45857 0.46186 Eigenvalues --- 0.89764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.01677200D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77560 -0.66519 -0.57924 0.46883 Iteration 1 RMS(Cart)= 0.00763844 RMS(Int)= 0.00003948 Iteration 2 RMS(Cart)= 0.00004841 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83881 0.00003 0.00017 -0.00010 0.00008 2.83889 R2 2.09550 -0.00001 0.00023 -0.00019 0.00004 2.09555 R3 2.70697 0.00012 0.00020 0.00016 0.00036 2.70733 R4 2.09217 -0.00003 0.00017 -0.00035 -0.00017 2.09199 R5 2.66288 -0.00021 -0.00042 -0.00035 -0.00077 2.66211 R6 2.64645 0.00009 0.00034 0.00007 0.00042 2.64687 R7 2.80324 -0.00007 0.00025 0.00004 0.00028 2.80352 R8 2.65501 0.00005 0.00037 0.00011 0.00048 2.65549 R9 2.10311 0.00004 0.00096 -0.00047 0.00049 2.10360 R10 3.48018 -0.00007 -0.00080 0.00005 -0.00075 3.47942 R11 2.08910 0.00008 0.00027 0.00027 0.00054 2.08965 R12 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R13 2.63883 -0.00003 -0.00005 -0.00023 -0.00028 2.63855 R14 2.63786 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R15 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R16 2.64412 0.00008 0.00003 0.00020 0.00023 2.64435 R17 2.05843 0.00000 -0.00003 -0.00001 -0.00003 2.05839 R18 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R19 3.17464 -0.00009 -0.00067 -0.00038 -0.00105 3.17359 R20 2.76765 0.00026 0.00068 0.00007 0.00076 2.76841 A1 1.97732 0.00002 -0.00003 0.00025 0.00020 1.97752 A2 1.90250 -0.00011 -0.00122 -0.00014 -0.00133 1.90117 A3 1.96490 0.00001 0.00024 -0.00018 0.00006 1.96496 A4 1.79416 0.00002 -0.00023 0.00057 0.00033 1.79450 A5 1.90205 -0.00001 0.00014 0.00005 0.00019 1.90225 A6 1.91490 0.00006 0.00111 -0.00052 0.00058 1.91547 A7 2.07970 -0.00001 0.00101 -0.00008 0.00095 2.08065 A8 2.10773 0.00001 -0.00090 -0.00001 -0.00092 2.10681 A9 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A10 2.10094 0.00009 0.00188 0.00056 0.00245 2.10339 A11 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A12 2.09937 -0.00014 -0.00173 -0.00057 -0.00230 2.09707 A13 1.91866 -0.00002 -0.00073 -0.00021 -0.00095 1.91771 A14 1.97784 -0.00001 0.00270 0.00049 0.00319 1.98102 A15 1.96416 -0.00002 -0.00160 -0.00035 -0.00193 1.96222 A16 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A17 1.82660 0.00005 0.00100 0.00036 0.00136 1.82796 A18 1.87466 -0.00005 -0.00153 -0.00059 -0.00211 1.87255 A19 2.09372 0.00000 0.00000 -0.00012 -0.00012 2.09360 A20 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A21 2.09120 0.00001 -0.00021 0.00013 -0.00008 2.09112 A22 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A23 2.09402 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A24 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A25 2.09828 -0.00002 -0.00015 0.00001 -0.00015 2.09813 A26 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A27 2.09298 0.00001 0.00013 -0.00006 0.00007 2.09306 A28 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A29 2.09494 0.00001 0.00001 0.00005 0.00006 2.09500 A30 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A31 2.08548 0.00005 -0.00114 -0.00023 -0.00134 2.08414 A32 1.77548 -0.00004 0.00039 0.00011 0.00052 1.77600 A33 1.80213 0.00001 0.00046 -0.00056 -0.00011 1.80202 A34 1.91065 0.00009 0.00098 0.00006 0.00104 1.91170 D1 -2.82457 0.00000 0.00327 -0.00156 0.00171 -2.82287 D2 0.27676 0.00000 0.00273 -0.00077 0.00196 0.27872 D3 -0.83860 -0.00002 0.00221 -0.00080 0.00140 -0.83720 D4 2.26273 -0.00003 0.00166 -0.00001 0.00165 2.26438 D5 1.29039 -0.00002 0.00292 -0.00169 0.00124 1.29163 D6 -1.89146 -0.00002 0.00237 -0.00090 0.00148 -1.88998 D7 1.09723 0.00002 0.00593 0.00098 0.00693 1.10416 D8 -3.08333 0.00001 0.00520 0.00151 0.00672 -3.07661 D9 -1.06173 0.00004 0.00571 0.00164 0.00736 -1.05437 D10 -0.09291 0.00008 0.00190 0.00186 0.00377 -0.08913 D11 3.08192 0.00004 -0.00050 0.00306 0.00256 3.08448 D12 3.08865 0.00008 0.00246 0.00108 0.00355 3.09220 D13 -0.01971 0.00005 0.00006 0.00228 0.00234 -0.01737 D14 0.04015 -0.00003 0.00134 -0.00282 -0.00148 0.03867 D15 -3.10016 0.00001 0.00076 -0.00108 -0.00032 -3.10048 D16 3.14113 -0.00003 0.00081 -0.00202 -0.00121 3.13992 D17 0.00082 0.00001 0.00023 -0.00028 -0.00005 0.00077 D18 -1.39821 -0.00007 -0.01258 -0.00330 -0.01587 -1.41408 D19 0.72511 -0.00001 -0.01119 -0.00273 -0.01391 0.71120 D20 2.85649 -0.00010 -0.01238 -0.00340 -0.01578 2.84071 D21 1.70982 -0.00002 -0.01011 -0.00450 -0.01461 1.69522 D22 -2.45004 0.00003 -0.00873 -0.00393 -0.01265 -2.46269 D23 -0.31866 -0.00006 -0.00991 -0.00460 -0.01452 -0.33318 D24 0.02215 -0.00006 -0.00020 -0.00269 -0.00289 0.01926 D25 -3.12959 -0.00001 0.00123 -0.00254 -0.00131 -3.13090 D26 -3.08624 -0.00010 -0.00270 -0.00151 -0.00420 -3.09043 D27 0.04521 -0.00005 -0.00126 -0.00137 -0.00261 0.04259 D28 -0.43431 0.00002 0.01561 0.00248 0.01808 -0.41623 D29 -2.41517 -0.00006 0.01426 0.00256 0.01681 -2.39837 D30 1.70246 0.00003 0.01650 0.00275 0.01926 1.72172 D31 -0.27841 -0.00006 0.01516 0.00283 0.01799 -0.26042 D32 -2.61480 0.00010 0.01693 0.00302 0.01996 -2.59484 D33 1.68751 0.00001 0.01559 0.00310 0.01869 1.70620 D34 0.01582 -0.00004 -0.00036 -0.00133 -0.00170 0.01413 D35 -3.13179 -0.00004 0.00122 -0.00269 -0.00148 -3.13327 D36 -3.12449 0.00000 -0.00094 0.00041 -0.00053 -3.12503 D37 0.01108 0.00000 0.00064 -0.00096 -0.00032 0.01076 D38 -0.00569 0.00003 0.00007 0.00109 0.00117 -0.00452 D39 3.13387 0.00005 0.00019 0.00157 0.00176 3.13563 D40 -3.13716 -0.00002 -0.00136 0.00095 -0.00040 -3.13756 D41 0.00240 -0.00001 -0.00125 0.00143 0.00018 0.00259 D42 -0.01342 0.00002 0.00021 0.00093 0.00114 -0.01228 D43 3.13419 0.00002 -0.00137 0.00229 0.00092 3.13512 D44 3.13020 0.00001 0.00010 0.00045 0.00055 3.13076 D45 -0.00536 0.00001 -0.00148 0.00182 0.00034 -0.00503 D46 -0.45139 -0.00003 -0.01389 -0.00168 -0.01557 -0.46696 D47 1.44700 0.00000 -0.01287 -0.00223 -0.01510 1.43190 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.039444 0.001800 NO RMS Displacement 0.007635 0.001200 NO Predicted change in Energy=-3.948217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791636 -0.939427 -0.043223 2 6 0 -1.623787 -1.875499 -0.172574 3 6 0 -1.853103 -3.265433 -0.169402 4 6 0 -3.214166 -3.803814 0.072677 5 1 0 -0.149392 -0.304344 -0.346933 6 1 0 -2.563455 0.094738 -0.372053 7 6 0 -0.325007 -1.379584 -0.343132 8 6 0 -0.771009 -4.141522 -0.359673 9 1 0 -3.426610 -3.818389 1.165299 10 6 0 0.520529 -3.639435 -0.526784 11 6 0 0.746707 -2.258587 -0.511460 12 1 0 -0.937363 -5.217065 -0.369160 13 1 0 1.354938 -4.325175 -0.668203 14 1 0 1.755710 -1.869893 -0.635973 15 8 0 -3.816161 -1.345264 -0.958733 16 8 0 -5.591571 -2.759999 0.248779 17 16 0 -4.542754 -2.847566 -0.770279 18 1 0 -3.199883 -0.908592 0.985325 19 1 0 -3.314106 -4.857557 -0.247349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502276 0.000000 3 C 2.511388 1.408727 0.000000 4 C 2.897703 2.511544 1.483560 0.000000 5 H 2.734414 2.161659 3.420846 4.670675 0.000000 6 H 1.108915 2.191940 3.440409 3.977426 2.446957 7 C 2.523479 1.400662 2.433451 3.794342 1.089493 8 C 3.799538 2.428394 1.405227 2.503995 3.887223 9 H 3.186243 2.968990 2.136145 1.113179 5.037412 10 C 4.300502 2.799112 2.429347 3.786070 3.406460 11 C 3.805168 2.425045 2.808870 4.291557 2.156184 12 H 4.673623 3.417000 2.165029 2.715940 4.975562 13 H 5.389617 3.888363 3.415169 4.658050 4.305032 14 H 4.679260 3.411125 3.897275 5.379768 2.482721 15 O 1.432660 2.388660 2.857217 2.733253 3.860441 16 O 3.352519 4.086953 3.795587 2.602425 6.000201 17 S 2.689985 3.134092 2.787452 1.841231 5.093999 18 H 1.107035 2.181678 2.949900 3.035695 3.383123 19 H 3.958079 3.428621 2.162283 1.105793 5.545906 6 7 8 9 10 6 H 0.000000 7 C 2.680506 0.000000 8 C 4.599883 2.797766 0.000000 9 H 4.291975 4.224107 3.079314 0.000000 10 C 4.845508 2.419831 1.395740 4.298265 0.000000 11 C 4.063834 1.396263 2.423210 4.760366 1.399332 12 H 5.555127 3.886119 1.088373 3.241483 2.153884 13 H 5.914148 3.406522 2.156054 5.146044 1.089255 14 H 4.752328 2.157670 3.408951 5.822170 2.160757 15 O 1.996765 3.545180 4.177425 3.283231 4.925107 16 O 4.207664 5.476550 5.051400 2.578227 6.223558 17 S 3.568383 4.486292 4.008614 2.436132 5.130612 18 H 1.803936 3.201804 4.261489 2.924161 4.856485 19 H 5.010415 4.586958 2.644365 1.757300 4.033154 11 12 13 14 15 11 C 0.000000 12 H 3.407189 0.000000 13 H 2.159930 2.477810 0.000000 14 H 1.088427 4.304346 2.487984 0.000000 15 O 4.674823 4.860649 5.975327 5.605814 0.000000 16 O 6.403369 5.299120 7.179458 7.453698 2.571310 17 S 5.328441 4.332928 6.080832 6.375306 1.679393 18 H 4.431526 5.051393 5.929047 5.301944 2.085627 19 H 4.828519 2.406863 4.718105 5.897474 3.618609 16 17 18 19 16 O 0.000000 17 S 1.464979 0.000000 18 H 3.112937 2.940250 0.000000 19 H 3.135721 2.413110 4.138461 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 -0.426620 1.615156 0.369543 2 6 0 0.779426 0.731439 0.223488 3 6 0 0.605166 -0.665162 0.163050 4 6 0 -0.737703 -1.265764 0.355219 5 1 0 2.193511 2.364529 0.145104 6 1 0 -0.233588 2.670629 0.089531 7 6 0 2.060462 1.284143 0.099731 8 6 0 1.724263 -1.489680 -0.042993 9 1 0 -0.969015 -1.335796 1.441847 10 6 0 2.997758 -0.931243 -0.163186 11 6 0 3.168909 0.455365 -0.084720 12 1 0 1.600716 -2.569436 -0.101470 13 1 0 3.861007 -1.577428 -0.317207 14 1 0 4.163849 0.887826 -0.172738 15 8 0 -1.417692 1.209966 -0.582356 16 8 0 -3.157261 -0.323303 0.528780 17 16 0 -2.087653 -0.326066 -0.472267 18 1 0 -0.854191 1.585654 1.390248 19 1 0 -0.790177 -2.307755 -0.011224 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257625 0.6885823 0.5673900 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1080508616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_exo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000229 -0.000105 -0.000216 Ang= -0.04 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) = -0.789669025930E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045660 0.000065623 0.000045841 2 6 -0.000021608 -0.000048667 -0.000025688 3 6 -0.000049755 0.000110526 0.000030145 4 6 -0.000009069 -0.000022975 0.000116658 5 1 -0.000014186 0.000005601 0.000003983 6 1 -0.000016031 -0.000045632 0.000029518 7 6 0.000093652 -0.000008693 -0.000045625 8 6 0.000097498 -0.000043318 -0.000001583 9 1 0.000018869 -0.000011328 -0.000078584 10 6 -0.000059575 -0.000076073 -0.000011568 11 6 -0.000024334 0.000080556 0.000029960 12 1 -0.000005754 0.000003559 0.000034571 13 1 0.000011068 0.000008192 0.000009682 14 1 0.000005908 -0.000009040 -0.000027553 15 8 -0.000072388 -0.000060500 -0.000030375 16 8 -0.000002351 -0.000013941 -0.000006817 17 16 0.000016444 0.000092916 -0.000024037 18 1 -0.000004433 -0.000009170 -0.000005055 19 1 -0.000009614 -0.000017636 -0.000043474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116658 RMS 0.000045124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080585 RMS 0.000022461 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.40D-06 DEPred=-3.95D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 8.4853D-01 1.9204D-01 Trust test= 1.37D+00 RLast= 6.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02515 0.04110 0.06425 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11493 0.11811 Eigenvalues --- 0.14789 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19196 0.21999 0.22215 0.22742 0.23125 Eigenvalues --- 0.23784 0.24541 0.31278 0.32625 0.32896 Eigenvalues --- 0.32980 0.33109 0.33569 0.34878 0.34893 Eigenvalues --- 0.34986 0.35013 0.36621 0.38419 0.40337 Eigenvalues --- 0.41688 0.43961 0.45297 0.45833 0.46168 Eigenvalues --- 0.89664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.75455794D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52378 -0.66841 -0.03244 0.39618 -0.21913 Iteration 1 RMS(Cart)= 0.00226054 RMS(Int)= 0.00001500 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00001488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R2 2.09555 -0.00005 -0.00003 -0.00021 -0.00025 2.09530 R3 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R4 2.09199 0.00000 -0.00022 0.00015 -0.00007 2.09192 R5 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66190 R6 2.64687 0.00006 0.00011 0.00013 0.00024 2.64711 R7 2.80352 0.00002 0.00013 0.00004 0.00017 2.80369 R8 2.65549 0.00007 0.00018 0.00013 0.00031 2.65580 R9 2.10360 -0.00008 -0.00008 -0.00026 -0.00034 2.10326 R10 3.47942 0.00003 -0.00010 0.00032 0.00023 3.47966 R11 2.08965 0.00003 0.00027 -0.00004 0.00023 2.08988 R12 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R13 2.63855 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R14 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R15 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R16 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R17 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R18 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R19 3.17359 -0.00006 -0.00022 -0.00014 -0.00036 3.17323 R20 2.76841 0.00000 0.00017 -0.00009 0.00008 2.76849 A1 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A2 1.90117 0.00000 -0.00056 0.00024 -0.00030 1.90086 A3 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A4 1.79450 -0.00001 0.00034 -0.00021 0.00012 1.79462 A5 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 A6 1.91547 0.00001 -0.00009 0.00008 -0.00002 1.91546 A7 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A8 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A9 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A10 2.10339 0.00003 0.00042 0.00007 0.00052 2.10390 A11 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A12 2.09707 -0.00003 -0.00044 -0.00001 -0.00048 2.09659 A13 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A14 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A15 1.96222 0.00000 -0.00041 0.00001 -0.00042 1.96180 A16 1.89490 0.00001 0.00052 -0.00020 0.00031 1.89521 A17 1.82796 0.00001 0.00049 -0.00012 0.00037 1.82833 A18 1.87255 0.00000 -0.00070 0.00006 -0.00067 1.87188 A19 2.09360 -0.00001 -0.00003 -0.00011 -0.00014 2.09346 A20 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A21 2.09112 0.00002 0.00004 0.00012 0.00016 2.09128 A22 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A23 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A24 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A25 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A26 2.09200 0.00001 0.00004 0.00009 0.00012 2.09212 A27 2.09306 -0.00001 -0.00002 -0.00011 -0.00013 2.09292 A28 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A29 2.09500 0.00001 0.00000 0.00011 0.00011 2.09511 A30 2.09553 -0.00001 -0.00002 -0.00011 -0.00013 2.09540 A31 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 A32 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A33 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A34 1.91170 0.00001 0.00061 -0.00018 0.00040 1.91210 D1 -2.82287 -0.00001 -0.00209 -0.00040 -0.00249 -2.82535 D2 0.27872 -0.00001 -0.00188 -0.00005 -0.00193 0.27679 D3 -0.83720 -0.00002 -0.00186 -0.00051 -0.00238 -0.83958 D4 2.26438 -0.00001 -0.00165 -0.00017 -0.00182 2.26256 D5 1.29163 -0.00002 -0.00241 -0.00026 -0.00266 1.28896 D6 -1.88998 -0.00001 -0.00220 0.00009 -0.00210 -1.89208 D7 1.10416 0.00000 0.00046 -0.00021 0.00027 1.10443 D8 -3.07661 0.00000 0.00070 -0.00022 0.00049 -3.07612 D9 -1.05437 0.00000 0.00095 -0.00039 0.00057 -1.05380 D10 -0.08913 0.00003 0.00283 0.00099 0.00381 -0.08532 D11 3.08448 0.00003 0.00221 0.00073 0.00295 3.08743 D12 3.09220 0.00003 0.00261 0.00064 0.00325 3.09545 D13 -0.01737 0.00002 0.00200 0.00039 0.00239 -0.01499 D14 0.03867 -0.00001 -0.00104 -0.00020 -0.00124 0.03743 D15 -3.10048 -0.00001 -0.00095 -0.00060 -0.00155 -3.10203 D16 3.13992 -0.00001 -0.00083 0.00015 -0.00067 3.13925 D17 0.00077 -0.00001 -0.00074 -0.00025 -0.00099 -0.00022 D18 -1.41408 -0.00002 -0.00293 -0.00094 -0.00386 -1.41795 D19 0.71120 -0.00001 -0.00214 -0.00103 -0.00316 0.70804 D20 2.84071 -0.00003 -0.00336 -0.00084 -0.00419 2.83652 D21 1.69522 -0.00001 -0.00230 -0.00068 -0.00298 1.69223 D22 -2.46269 -0.00001 -0.00151 -0.00077 -0.00227 -2.46496 D23 -0.33318 -0.00003 -0.00273 -0.00058 -0.00331 -0.33649 D24 0.01926 -0.00002 -0.00182 -0.00023 -0.00205 0.01720 D25 -3.13090 -0.00002 -0.00222 0.00003 -0.00219 -3.13309 D26 -3.09043 -0.00003 -0.00245 -0.00049 -0.00293 -3.09337 D27 0.04259 -0.00003 -0.00284 -0.00022 -0.00307 0.03952 D28 -0.41623 0.00000 0.00073 0.00037 0.00111 -0.41512 D29 -2.39837 -0.00001 0.00006 0.00052 0.00057 -2.39780 D30 1.72172 0.00000 0.00129 0.00043 0.00173 1.72345 D31 -0.26042 -0.00001 0.00062 0.00058 0.00119 -0.25923 D32 -2.59484 0.00001 0.00176 0.00022 0.00198 -2.59286 D33 1.70620 0.00000 0.00109 0.00037 0.00144 1.70765 D34 0.01413 -0.00001 -0.00073 -0.00005 -0.00077 0.01335 D35 -3.13327 -0.00001 -0.00093 0.00015 -0.00078 -3.13405 D36 -3.12503 -0.00001 -0.00064 -0.00045 -0.00108 -3.12611 D37 0.01076 -0.00001 -0.00084 -0.00025 -0.00109 0.00967 D38 -0.00452 0.00000 0.00038 -0.00007 0.00031 -0.00421 D39 3.13563 0.00000 0.00050 -0.00020 0.00030 3.13593 D40 -3.13756 0.00001 0.00077 -0.00033 0.00044 -3.13712 D41 0.00259 0.00000 0.00089 -0.00046 0.00044 0.00302 D42 -0.01228 0.00001 0.00091 0.00021 0.00111 -0.01117 D43 3.13512 0.00001 0.00112 0.00001 0.00112 3.13624 D44 3.13076 0.00001 0.00079 0.00033 0.00112 3.13188 D45 -0.00503 0.00001 0.00100 0.00013 0.00113 -0.00390 D46 -0.46696 0.00002 -0.00009 0.00023 0.00012 -0.46684 D47 1.43190 0.00001 0.00015 0.00020 0.00035 1.43225 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010379 0.001800 NO RMS Displacement 0.002261 0.001200 NO Predicted change in Energy=-5.202800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791399 -0.939219 -0.041630 2 6 0 -1.623705 -1.875308 -0.172736 3 6 0 -1.853064 -3.265121 -0.168628 4 6 0 -3.214434 -3.803959 0.071258 5 1 0 -0.149646 -0.304152 -0.350281 6 1 0 -2.563418 0.095378 -0.368792 7 6 0 -0.325018 -1.379431 -0.345156 8 6 0 -0.770657 -4.141504 -0.356971 9 1 0 -3.427656 -3.821461 1.163502 10 6 0 0.520643 -3.639544 -0.525515 11 6 0 0.746568 -2.258508 -0.513222 12 1 0 -0.936844 -5.217089 -0.363667 13 1 0 1.355241 -4.325311 -0.665698 14 1 0 1.755377 -1.869980 -0.639915 15 8 0 -3.816104 -1.343896 -0.957632 16 8 0 -5.591872 -2.760144 0.248084 17 16 0 -4.542680 -2.846191 -0.770782 18 1 0 -3.199434 -0.910114 0.987014 19 1 0 -3.314015 -4.856852 -0.252083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502318 0.000000 3 C 2.511259 1.408618 0.000000 4 C 2.898005 2.511901 1.483651 0.000000 5 H 2.734490 2.161689 3.420814 4.671109 0.000000 6 H 1.108784 2.192054 3.440585 3.977725 2.446684 7 C 2.523678 1.400789 2.433498 3.794793 1.089498 8 C 3.799667 2.428432 1.405391 2.503869 3.887283 9 H 3.188178 2.971074 2.136217 1.112998 5.040669 10 C 4.300642 2.799145 2.429412 3.786023 3.406587 11 C 3.805278 2.425071 2.808933 4.291803 2.156214 12 H 4.673677 3.416978 2.165105 2.715421 4.975621 13 H 5.389777 3.888399 3.415304 4.657987 4.305100 14 H 4.679469 3.411228 3.897355 5.380061 2.482905 15 O 1.432774 2.388529 2.857824 2.733592 3.859126 16 O 3.352961 4.087343 3.795699 2.602504 6.000646 17 S 2.689830 3.133797 2.787853 1.841355 5.092890 18 H 1.106999 2.181637 2.948607 3.035321 3.384782 19 H 3.957937 3.428272 2.162163 1.105916 5.545263 6 7 8 9 10 6 H 0.000000 7 C 2.680682 0.000000 8 C 4.600577 2.797817 0.000000 9 H 4.293770 4.226809 3.077971 0.000000 10 C 4.846199 2.419872 1.395646 4.298247 0.000000 11 C 4.064192 1.396181 2.423234 4.762181 1.399448 12 H 5.555905 3.886167 1.088369 3.237926 2.153860 13 H 5.914942 3.406497 2.156047 5.145477 1.089257 14 H 4.752697 2.157675 3.408919 5.824467 2.160790 15 O 1.996863 3.544583 4.178773 3.284574 4.925860 16 O 4.207859 5.477047 5.051570 2.578414 6.223715 17 S 3.568179 4.485667 4.009642 2.436367 5.130965 18 H 1.803812 3.202687 4.259946 2.925607 4.855564 19 H 5.010149 4.586417 2.644124 1.757507 4.032518 11 12 13 14 15 11 C 0.000000 12 H 3.407264 0.000000 13 H 2.159955 2.477932 0.000000 14 H 1.088439 4.304359 2.487855 0.000000 15 O 4.674611 4.862566 5.976359 5.605274 0.000000 16 O 6.403675 5.299066 7.179632 7.454059 2.571548 17 S 5.328025 4.334622 6.081472 6.374608 1.679201 18 H 4.431682 5.049128 5.927908 5.302677 2.085688 19 H 4.827828 2.406899 4.717580 5.896656 3.618114 16 17 18 19 16 O 0.000000 17 S 1.465024 0.000000 18 H 3.113260 2.939821 0.000000 19 H 3.136077 2.412762 4.138264 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 -0.426716 1.614686 0.371863 2 6 0 0.779370 0.731317 0.223616 3 6 0 0.605309 -0.665212 0.163503 4 6 0 -0.737689 -1.266526 0.353235 5 1 0 2.192865 2.364837 0.142723 6 1 0 -0.234140 2.670671 0.093993 7 6 0 2.060239 1.284359 0.098199 8 6 0 1.724845 -1.489791 -0.041026 9 1 0 -0.969603 -1.340021 1.439319 10 6 0 2.998023 -0.931133 -0.162455 11 6 0 3.168709 0.455783 -0.086403 12 1 0 1.601620 -2.569702 -0.097190 13 1 0 3.861558 -1.577159 -0.315554 14 1 0 4.163414 0.888395 -0.176450 15 8 0 -1.417960 1.210904 -0.580628 16 8 0 -3.157466 -0.324636 0.528019 17 16 0 -2.087580 -0.325227 -0.472801 18 1 0 -0.853968 1.582927 1.392594 19 1 0 -0.789593 -2.307357 -0.016939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254799 0.6885694 0.5673292 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009098320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_exo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 0.000004 -0.000042 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) = -0.789677502059E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041475 -0.000009528 -0.000034291 2 6 -0.000014724 -0.000015514 0.000006191 3 6 -0.000026716 0.000017191 -0.000009825 4 6 0.000043660 -0.000005999 0.000040385 5 1 -0.000009747 -0.000000256 -0.000005201 6 1 -0.000001624 -0.000006153 0.000008372 7 6 0.000030623 -0.000024352 0.000001605 8 6 0.000039411 0.000011672 -0.000004978 9 1 -0.000008174 -0.000004349 -0.000027360 10 6 -0.000038507 -0.000025902 0.000002178 11 6 -0.000024725 0.000039639 0.000013532 12 1 -0.000007402 0.000003567 0.000002730 13 1 0.000006287 0.000005040 0.000005391 14 1 -0.000000195 -0.000006863 -0.000008713 15 8 -0.000031186 -0.000007857 0.000019203 16 8 0.000042862 0.000000175 -0.000031689 17 16 -0.000031885 0.000024047 0.000010920 18 1 -0.000007311 -0.000005656 0.000009075 19 1 -0.000002120 0.000011099 0.000002475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043660 RMS 0.000020327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052724 RMS 0.000010647 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.48D-07 DEPred=-5.20D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.39D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01975 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02537 0.04107 0.06423 0.06568 0.07026 Eigenvalues --- 0.07528 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14781 0.15937 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23050 Eigenvalues --- 0.23703 0.24583 0.31376 0.32519 0.32692 Eigenvalues --- 0.32967 0.33074 0.33630 0.34878 0.34892 Eigenvalues --- 0.34986 0.35012 0.36631 0.38090 0.40366 Eigenvalues --- 0.41697 0.43766 0.45222 0.45795 0.46232 Eigenvalues --- 0.90291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.13947138D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23302 -0.26001 -0.03928 0.08521 -0.01893 Iteration 1 RMS(Cart)= 0.00051323 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R2 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R3 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R4 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R5 2.66190 -0.00003 0.00000 -0.00009 -0.00009 2.66181 R6 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R7 2.80369 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R9 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R10 3.47966 0.00001 0.00012 0.00001 0.00012 3.47978 R11 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R12 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R13 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R14 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R15 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R16 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R17 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R18 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76849 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A2 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A3 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A4 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A5 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A6 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A7 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A8 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A9 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A10 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A11 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A12 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A13 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A14 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A15 1.96180 0.00000 0.00003 -0.00004 0.00000 1.96180 A16 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A17 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A18 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A19 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A20 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A21 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A22 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A23 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A24 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A25 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A26 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A27 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A28 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A29 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A30 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A31 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 A32 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A33 1.80197 -0.00001 -0.00005 -0.00003 -0.00009 1.80188 A34 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 D1 -2.82535 -0.00001 -0.00061 -0.00011 -0.00071 -2.82607 D2 0.27679 -0.00001 -0.00046 -0.00010 -0.00056 0.27622 D3 -0.83958 0.00000 -0.00054 0.00001 -0.00053 -0.84011 D4 2.26256 0.00000 -0.00039 0.00002 -0.00038 2.26218 D5 1.28896 -0.00001 -0.00059 -0.00009 -0.00068 1.28828 D6 -1.89208 0.00000 -0.00045 -0.00008 -0.00053 -1.89261 D7 1.10443 -0.00001 -0.00035 -0.00013 -0.00048 1.10395 D8 -3.07612 0.00000 -0.00028 -0.00002 -0.00030 -3.07642 D9 -1.05380 0.00000 -0.00031 -0.00002 -0.00033 -1.05414 D10 -0.08532 0.00000 0.00053 0.00007 0.00060 -0.08472 D11 3.08743 0.00000 0.00054 0.00004 0.00058 3.08801 D12 3.09545 0.00000 0.00039 0.00006 0.00045 3.09590 D13 -0.01499 0.00000 0.00040 0.00004 0.00043 -0.01456 D14 0.03743 -0.00001 -0.00035 -0.00010 -0.00046 0.03697 D15 -3.10203 0.00000 -0.00026 -0.00013 -0.00039 -3.10242 D16 3.13925 0.00000 -0.00021 -0.00009 -0.00031 3.13894 D17 -0.00022 0.00000 -0.00012 -0.00012 -0.00024 -0.00046 D18 -1.41795 0.00000 0.00013 -0.00013 0.00000 -1.41795 D19 0.70804 0.00000 0.00014 -0.00009 0.00006 0.70810 D20 2.83652 0.00000 0.00009 -0.00021 -0.00012 2.83640 D21 1.69223 0.00000 0.00012 -0.00011 0.00002 1.69225 D22 -2.46496 0.00000 0.00014 -0.00006 0.00008 -2.46489 D23 -0.33649 -0.00001 0.00008 -0.00018 -0.00010 -0.33659 D24 0.01720 0.00000 -0.00039 0.00012 -0.00026 0.01694 D25 -3.13309 0.00000 -0.00034 -0.00001 -0.00035 -3.13344 D26 -3.09337 0.00000 -0.00038 0.00009 -0.00028 -3.09365 D27 0.03952 0.00000 -0.00033 -0.00004 -0.00037 0.03916 D28 -0.41512 0.00000 -0.00078 0.00001 -0.00077 -0.41589 D29 -2.39780 0.00000 -0.00075 0.00005 -0.00070 -2.39850 D30 1.72345 0.00000 -0.00074 0.00017 -0.00057 1.72289 D31 -0.25923 0.00001 -0.00071 0.00021 -0.00050 -0.25973 D32 -2.59286 0.00000 -0.00075 0.00011 -0.00064 -2.59350 D33 1.70765 0.00000 -0.00072 0.00014 -0.00057 1.70708 D34 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D35 -3.13405 0.00000 -0.00029 0.00007 -0.00021 -3.13427 D36 -3.12611 0.00000 -0.00007 0.00002 -0.00005 -3.12616 D37 0.00967 0.00000 -0.00019 0.00004 -0.00015 0.00952 D38 -0.00421 0.00000 0.00010 -0.00019 -0.00009 -0.00430 D39 3.13593 0.00000 0.00012 -0.00022 -0.00010 3.13583 D40 -3.13712 0.00000 0.00005 -0.00006 0.00000 -3.13712 D41 0.00302 0.00000 0.00007 -0.00009 -0.00001 0.00301 D42 -0.01117 0.00000 0.00018 0.00010 0.00028 -0.01089 D43 3.13624 0.00001 0.00030 0.00009 0.00038 3.13662 D44 3.13188 0.00000 0.00016 0.00013 0.00029 3.13217 D45 -0.00390 0.00001 0.00028 0.00012 0.00039 -0.00351 D46 -0.46684 0.00002 0.00091 0.00010 0.00101 -0.46583 D47 1.43225 0.00000 0.00086 0.00006 0.00092 1.43317 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002041 0.001800 NO RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-3.739528D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791273 -0.939281 -0.041163 2 6 0 -1.623652 -1.875317 -0.172758 3 6 0 -1.853027 -3.265077 -0.168515 4 6 0 -3.214408 -3.803821 0.071225 5 1 0 -0.149782 -0.304143 -0.351078 6 1 0 -2.563338 0.095482 -0.367743 7 6 0 -0.325024 -1.379438 -0.345579 8 6 0 -0.770601 -4.141500 -0.356612 9 1 0 -3.428009 -3.821277 1.163326 10 6 0 0.520632 -3.639568 -0.525351 11 6 0 0.746510 -2.258498 -0.513618 12 1 0 -0.936822 -5.217077 -0.362865 13 1 0 1.355308 -4.325301 -0.665252 14 1 0 1.755278 -1.870038 -0.640830 15 8 0 -3.816174 -1.343472 -0.957170 16 8 0 -5.592117 -2.760608 0.247003 17 16 0 -4.542401 -2.846018 -0.771317 18 1 0 -3.199217 -0.910759 0.987555 19 1 0 -3.314004 -4.856698 -0.252108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502272 0.000000 3 C 2.511146 1.408568 0.000000 4 C 2.897803 2.511803 1.483603 0.000000 5 H 2.734396 2.161638 3.420746 4.670976 0.000000 6 H 1.108758 2.192049 3.440580 3.977581 2.446473 7 C 2.523646 1.400785 2.433471 3.794719 1.089495 8 C 3.799583 2.428391 1.405398 2.503850 3.887255 9 H 3.187810 2.971125 2.136288 1.112932 5.040875 10 C 4.300547 2.799082 2.429369 3.785948 3.406595 11 C 3.805188 2.425012 2.808895 4.291729 2.156215 12 H 4.673545 3.416904 2.165065 2.715349 4.975590 13 H 5.389690 3.888339 3.415295 4.657966 4.305080 14 H 4.679427 3.411200 3.897317 5.379992 2.482990 15 O 1.432781 2.388580 2.858057 2.733685 3.858754 16 O 3.353356 4.087621 3.795779 2.602439 6.000910 17 S 2.689837 3.133628 2.787779 1.841420 5.092428 18 H 1.107019 2.181537 2.948142 3.034749 3.385111 19 H 3.957766 3.428151 2.162105 1.105900 5.545075 6 7 8 9 10 6 H 0.000000 7 C 2.680659 0.000000 8 C 4.600657 2.797792 0.000000 9 H 4.293348 4.227042 3.078079 0.000000 10 C 4.846268 2.419843 1.395597 4.298420 0.000000 11 C 4.064185 1.396126 2.423215 4.762461 1.399469 12 H 5.555975 3.886138 1.088364 3.237828 2.153859 13 H 5.915034 3.406437 2.156045 5.145665 1.089259 14 H 4.752714 2.157665 3.408868 5.824841 2.160769 15 O 1.996901 3.544498 4.179132 3.284310 4.926095 16 O 4.208166 5.477321 5.051557 2.578377 6.223729 17 S 3.568191 4.485351 4.009579 2.436359 5.130743 18 H 1.803800 3.202794 4.259419 2.924783 4.855158 19 H 5.010087 4.586292 2.644112 1.757427 4.032431 11 12 13 14 15 11 C 0.000000 12 H 3.407276 0.000000 13 H 2.159931 2.478017 0.000000 14 H 1.088437 4.304339 2.487747 0.000000 15 O 4.674623 4.862991 5.976684 5.605214 0.000000 16 O 6.403815 5.298863 7.179637 7.454231 2.571435 17 S 5.327680 4.334622 6.081324 6.374192 1.679164 18 H 4.431555 5.048410 5.927442 5.302723 2.085624 19 H 4.827713 2.406892 4.717579 5.896513 3.618293 16 17 18 19 16 O 0.000000 17 S 1.464983 0.000000 18 H 3.113892 2.939898 0.000000 19 H 3.135683 2.412752 4.137678 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 -0.426613 1.614562 0.372510 2 6 0 0.779400 0.731273 0.223671 3 6 0 0.605322 -0.665209 0.163688 4 6 0 -0.737669 -1.266434 0.353371 5 1 0 2.192703 2.364849 0.141915 6 1 0 -0.234128 2.670691 0.095229 7 6 0 2.060204 1.284342 0.097762 8 6 0 1.724865 -1.489828 -0.040694 9 1 0 -0.969878 -1.339908 1.439325 10 6 0 2.997967 -0.931183 -0.162411 11 6 0 3.168612 0.455791 -0.086911 12 1 0 1.601598 -2.569752 -0.096422 13 1 0 3.861566 -1.577177 -0.315301 14 1 0 4.163279 0.888362 -0.177549 15 8 0 -1.418143 1.211266 -0.579898 16 8 0 -3.157666 -0.325126 0.527278 17 16 0 -2.087369 -0.325064 -0.473042 18 1 0 -0.853674 1.582204 1.393325 19 1 0 -0.789611 -2.307245 -0.016804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255101 0.6885913 0.5673341 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1029742701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_exo_PM6_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 0.000003 -0.000003 Ang= -0.01 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) = -0.789677989416E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005856 0.000000884 -0.000014660 2 6 -0.000018247 -0.000005423 0.000004627 3 6 -0.000016470 0.000002941 0.000000459 4 6 0.000012660 -0.000008761 0.000002756 5 1 -0.000001750 0.000003178 -0.000001959 6 1 -0.000002079 0.000001232 0.000000019 7 6 0.000023359 0.000006143 -0.000000476 8 6 0.000022934 -0.000008310 0.000000173 9 1 -0.000005334 -0.000000002 -0.000000509 10 6 -0.000007396 -0.000020474 -0.000001926 11 6 0.000003513 0.000020935 0.000001076 12 1 -0.000003136 -0.000001949 -0.000003270 13 1 0.000003430 0.000000948 0.000001830 14 1 0.000002100 -0.000002440 -0.000000649 15 8 -0.000007879 0.000002838 0.000004672 16 8 0.000011361 0.000000062 -0.000012334 17 16 -0.000015490 0.000008182 0.000009530 18 1 -0.000004675 0.000001399 0.000008598 19 1 -0.000002758 -0.000001382 0.000002043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023359 RMS 0.000008636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024744 RMS 0.000004960 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.87D-08 DEPred=-3.74D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.09D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01332 0.01639 0.01959 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02559 0.04140 0.06423 0.06521 0.06805 Eigenvalues --- 0.07364 0.09944 0.11197 0.11463 0.11827 Eigenvalues --- 0.14826 0.15436 0.16000 0.16002 0.16009 Eigenvalues --- 0.18804 0.21998 0.22242 0.22755 0.22860 Eigenvalues --- 0.23785 0.24544 0.31492 0.31840 0.32695 Eigenvalues --- 0.32953 0.33249 0.34006 0.34887 0.34900 Eigenvalues --- 0.34989 0.35043 0.36295 0.37991 0.40564 Eigenvalues --- 0.41682 0.43135 0.44988 0.45803 0.50412 Eigenvalues --- 0.88064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.24004770D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02422 0.01737 -0.06501 0.03053 -0.00712 Iteration 1 RMS(Cart)= 0.00007470 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R2 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R3 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R4 2.09196 0.00001 0.00000 0.00003 0.00003 2.09200 R5 2.66181 0.00001 0.00000 0.00001 0.00001 2.66182 R6 2.64710 0.00002 0.00000 0.00005 0.00006 2.64716 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R9 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R10 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R11 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R12 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R13 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R14 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R15 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R16 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R17 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R18 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R19 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A2 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A3 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A4 1.79468 0.00000 0.00000 -0.00001 -0.00001 1.79468 A5 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A6 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A7 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A8 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A9 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A10 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A11 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A12 2.09661 0.00000 0.00002 -0.00001 0.00001 2.09662 A13 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A14 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A15 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A16 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A17 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A18 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A19 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A20 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A21 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A22 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A23 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09370 A24 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A25 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A26 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A27 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A28 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A29 2.09518 0.00000 0.00001 0.00002 0.00003 2.09521 A30 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A31 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A32 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 D1 -2.82607 0.00000 -0.00012 0.00005 -0.00006 -2.82613 D2 0.27622 0.00000 -0.00010 0.00006 -0.00003 0.27619 D3 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D4 2.26218 0.00000 -0.00008 0.00009 0.00001 2.26219 D5 1.28828 0.00000 -0.00012 0.00007 -0.00004 1.28824 D6 -1.89261 0.00000 -0.00009 0.00008 -0.00001 -1.89262 D7 1.10395 0.00000 -0.00010 -0.00006 -0.00016 1.10379 D8 -3.07642 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D9 -1.05414 0.00000 -0.00010 -0.00005 -0.00015 -1.05429 D10 -0.08472 0.00000 0.00008 0.00000 0.00008 -0.08464 D11 3.08801 0.00000 0.00007 0.00001 0.00008 3.08809 D12 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D13 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D14 0.03697 0.00000 -0.00002 -0.00011 -0.00012 0.03685 D15 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D16 3.13894 0.00000 0.00001 -0.00010 -0.00009 3.13885 D17 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D18 -1.41795 0.00000 0.00010 -0.00008 0.00001 -1.41794 D19 0.70810 0.00000 0.00009 -0.00012 -0.00003 0.70807 D20 2.83640 0.00000 0.00008 -0.00010 -0.00002 2.83638 D21 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D22 -2.46489 0.00000 0.00010 -0.00014 -0.00003 -2.46492 D23 -0.33659 0.00000 0.00009 -0.00011 -0.00002 -0.33661 D24 0.01694 0.00000 -0.00001 0.00000 -0.00001 0.01692 D25 -3.13344 0.00000 -0.00007 0.00010 0.00004 -3.13341 D26 -3.09365 0.00000 -0.00002 0.00001 -0.00001 -3.09366 D27 0.03916 0.00000 -0.00008 0.00012 0.00004 0.03920 D28 -0.41589 0.00000 -0.00023 0.00013 -0.00011 -0.41599 D29 -2.39850 0.00000 -0.00023 0.00012 -0.00011 -2.39860 D30 1.72289 0.00000 -0.00022 0.00014 -0.00009 1.72280 D31 -0.25973 0.00000 -0.00022 0.00013 -0.00009 -0.25981 D32 -2.59350 0.00000 -0.00023 0.00009 -0.00014 -2.59364 D33 1.70708 0.00000 -0.00023 0.00009 -0.00014 1.70694 D34 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D35 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D36 -3.12616 0.00000 -0.00004 0.00009 0.00005 -3.12611 D37 0.00952 0.00000 -0.00004 0.00005 0.00001 0.00953 D38 -0.00430 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D39 3.13583 0.00000 -0.00004 0.00000 -0.00005 3.13579 D40 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D41 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00291 D42 -0.01089 0.00000 0.00002 0.00001 0.00003 -0.01085 D43 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D44 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D45 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D46 -0.46583 0.00000 0.00025 -0.00004 0.00020 -0.46563 D47 1.43317 0.00000 0.00025 -0.00003 0.00021 1.43338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-5.274812D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1088 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4328 -DE/DX = 0.0 ! ! R4 R(1,18) 1.107 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4836 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1129 -DE/DX = 0.0 ! ! R10 R(4,17) 1.8414 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1059 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3961 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3956 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0884 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3995 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0893 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3231 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.9171 -DE/DX = 0.0 ! ! A3 A(2,1,18) 112.5737 -DE/DX = 0.0 ! ! A4 A(6,1,15) 102.8277 -DE/DX = 0.0 ! ! A5 A(6,1,18) 108.9912 -DE/DX = 0.0 ! ! A6 A(15,1,18) 109.7409 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2046 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7165 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.0405 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5438 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.3052 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.1269 -DE/DX = 0.0 ! ! A13 A(3,4,9) 109.9 -DE/DX = 0.0 ! ! A14 A(3,4,17) 113.5125 -DE/DX = 0.0 ! ! A15 A(3,4,19) 112.4028 -DE/DX = 0.0 ! ! A16 A(9,4,17) 108.5862 -DE/DX = 0.0 ! ! A17 A(9,4,19) 104.7547 -DE/DX = 0.0 ! ! A18 A(17,4,19) 107.2464 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.9422 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.2311 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.8266 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.2978 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.962 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.7383 -DE/DX = 0.0 ! ! A25 A(8,10,11) 120.2149 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.8736 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.9115 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9005 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0448 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0538 -DE/DX = 0.0 ! ! A31 A(1,15,17) 119.4091 -DE/DX = 0.0 ! ! A32 A(4,17,15) 101.781 -DE/DX = 0.0 ! ! A33 A(4,17,16) 103.24 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.9218 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 15.8264 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -48.1347 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 129.6135 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 73.8133 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -108.4385 -DE/DX = 0.0 ! ! D7 D(2,1,15,17) 63.2519 -DE/DX = 0.0 ! ! D8 D(6,1,15,17) -176.266 -DE/DX = 0.0 ! ! D9 D(18,1,15,17) -60.3976 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -4.8542 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 176.9298 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 177.3821 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.834 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) 2.1185 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) -177.7558 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) 179.8479 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) -0.0264 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -81.2426 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) 40.571 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) 162.5137 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 96.9587 -DE/DX = 0.0 ! ! D22 D(8,3,4,17) -141.2277 -DE/DX = 0.0 ! ! D23 D(8,3,4,19) -19.285 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) 0.9706 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) -179.5329 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) -177.253 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) 2.2435 -DE/DX = 0.0 ! ! D28 D(3,4,17,15) -23.8285 -DE/DX = 0.0 ! ! D29 D(3,4,17,16) -137.4237 -DE/DX = 0.0 ! ! D30 D(9,4,17,15) 98.714 -DE/DX = 0.0 ! ! D31 D(9,4,17,16) -14.8812 -DE/DX = 0.0 ! ! D32 D(19,4,17,15) -148.5965 -DE/DX = 0.0 ! ! D33 D(19,4,17,16) 97.8083 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.7586 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.5804 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.1159 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) 0.5452 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.2461 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.67 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.7438 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.1724 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) -0.6237 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.7153 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.4602 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) -0.2009 -DE/DX = 0.0 ! ! D46 D(1,15,17,4) -26.6902 -DE/DX = 0.0 ! ! D47 D(1,15,17,16) 82.1146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791273 -0.939281 -0.041163 2 6 0 -1.623652 -1.875317 -0.172758 3 6 0 -1.853027 -3.265077 -0.168515 4 6 0 -3.214408 -3.803821 0.071225 5 1 0 -0.149782 -0.304143 -0.351078 6 1 0 -2.563338 0.095482 -0.367743 7 6 0 -0.325024 -1.379438 -0.345579 8 6 0 -0.770601 -4.141500 -0.356612 9 1 0 -3.428009 -3.821277 1.163326 10 6 0 0.520632 -3.639568 -0.525351 11 6 0 0.746510 -2.258498 -0.513618 12 1 0 -0.936822 -5.217077 -0.362865 13 1 0 1.355308 -4.325301 -0.665252 14 1 0 1.755278 -1.870038 -0.640830 15 8 0 -3.816174 -1.343472 -0.957170 16 8 0 -5.592117 -2.760608 0.247003 17 16 0 -4.542401 -2.846018 -0.771317 18 1 0 -3.199217 -0.910759 0.987555 19 1 0 -3.314004 -4.856698 -0.252108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502272 0.000000 3 C 2.511146 1.408568 0.000000 4 C 2.897803 2.511803 1.483603 0.000000 5 H 2.734396 2.161638 3.420746 4.670976 0.000000 6 H 1.108758 2.192049 3.440580 3.977581 2.446473 7 C 2.523646 1.400785 2.433471 3.794719 1.089495 8 C 3.799583 2.428391 1.405398 2.503850 3.887255 9 H 3.187810 2.971125 2.136288 1.112932 5.040875 10 C 4.300547 2.799082 2.429369 3.785948 3.406595 11 C 3.805188 2.425012 2.808895 4.291729 2.156215 12 H 4.673545 3.416904 2.165065 2.715349 4.975590 13 H 5.389690 3.888339 3.415295 4.657966 4.305080 14 H 4.679427 3.411200 3.897317 5.379992 2.482990 15 O 1.432781 2.388580 2.858057 2.733685 3.858754 16 O 3.353356 4.087621 3.795779 2.602439 6.000910 17 S 2.689837 3.133628 2.787779 1.841420 5.092428 18 H 1.107019 2.181537 2.948142 3.034749 3.385111 19 H 3.957766 3.428151 2.162105 1.105900 5.545075 6 7 8 9 10 6 H 0.000000 7 C 2.680659 0.000000 8 C 4.600657 2.797792 0.000000 9 H 4.293348 4.227042 3.078079 0.000000 10 C 4.846268 2.419843 1.395597 4.298420 0.000000 11 C 4.064185 1.396126 2.423215 4.762461 1.399469 12 H 5.555975 3.886138 1.088364 3.237828 2.153859 13 H 5.915034 3.406437 2.156045 5.145665 1.089259 14 H 4.752714 2.157665 3.408868 5.824841 2.160769 15 O 1.996901 3.544498 4.179132 3.284310 4.926095 16 O 4.208166 5.477321 5.051557 2.578377 6.223729 17 S 3.568191 4.485351 4.009579 2.436359 5.130743 18 H 1.803800 3.202794 4.259419 2.924783 4.855158 19 H 5.010087 4.586292 2.644112 1.757427 4.032431 11 12 13 14 15 11 C 0.000000 12 H 3.407276 0.000000 13 H 2.159931 2.478017 0.000000 14 H 1.088437 4.304339 2.487747 0.000000 15 O 4.674623 4.862991 5.976684 5.605214 0.000000 16 O 6.403815 5.298863 7.179637 7.454231 2.571435 17 S 5.327680 4.334622 6.081324 6.374192 1.679164 18 H 4.431555 5.048410 5.927442 5.302723 2.085624 19 H 4.827713 2.406892 4.717579 5.896513 3.618293 16 17 18 19 16 O 0.000000 17 S 1.464983 0.000000 18 H 3.113892 2.939898 0.000000 19 H 3.135683 2.412752 4.137678 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 -0.426613 1.614562 0.372510 2 6 0 0.779400 0.731273 0.223671 3 6 0 0.605322 -0.665209 0.163688 4 6 0 -0.737669 -1.266434 0.353371 5 1 0 2.192703 2.364849 0.141915 6 1 0 -0.234128 2.670691 0.095229 7 6 0 2.060204 1.284342 0.097762 8 6 0 1.724865 -1.489828 -0.040694 9 1 0 -0.969878 -1.339908 1.439325 10 6 0 2.997967 -0.931183 -0.162411 11 6 0 3.168612 0.455791 -0.086911 12 1 0 1.601598 -2.569752 -0.096422 13 1 0 3.861566 -1.577177 -0.315301 14 1 0 4.163279 0.888362 -0.177549 15 8 0 -1.418143 1.211266 -0.579898 16 8 0 -3.157666 -0.325126 0.527278 17 16 0 -2.087369 -0.325064 -0.473042 18 1 0 -0.853674 1.582204 1.393325 19 1 0 -0.789611 -2.307245 -0.016804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255101 0.6885913 0.5673341 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.16115 0.18108 0.35702 -0.09944 -0.26646 2 1PX -0.04582 0.04946 -0.10908 0.02859 -0.18794 3 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 4 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 5 2 C 1S 0.13614 0.38617 0.06610 -0.01073 -0.39829 6 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 7 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 8 1PZ -0.00315 -0.01562 0.00183 0.01146 -0.01945 9 3 C 1S 0.15802 0.36638 -0.05446 0.40559 -0.04528 10 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00770 0.01290 -0.02785 13 4 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 14 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 15 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 16 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 17 5 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 18 6 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 19 7 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 20 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 21 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 22 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 23 8 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 24 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 25 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 26 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 27 9 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 28 10 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 29 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 30 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 31 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 32 11 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 33 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 34 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 35 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 36 12 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 37 13 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 38 14 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 39 15 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 40 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 41 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 42 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 43 16 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 44 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 45 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 46 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 47 17 S 1S 0.57416 -0.15250 -0.08846 0.02184 0.06609 48 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 49 1PY 0.06732 0.00452 0.12772 -0.09946 0.12193 50 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 51 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 52 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 53 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 54 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 55 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 56 18 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 57 19 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 2 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 3 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 4 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 5 2 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 6 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 7 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 8 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 14 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 15 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 16 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 17 5 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 18 6 H 1S 0.15129 0.17105 -0.06173 0.10111 0.10232 19 7 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08857 20 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 21 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 22 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 23 8 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 24 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 25 1PY -0.00019 -0.05843 0.04707 -0.17916 0.00725 26 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 27 9 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 28 10 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 29 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 30 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 31 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 32 11 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 33 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 34 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 35 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 36 12 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 37 13 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 38 14 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 39 15 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 40 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07212 41 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 42 1PZ 0.09065 0.11306 -0.06065 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1PZ 0.98584 23 8 C 1S 1.10880 24 1PX 0.98439 25 1PY 1.07204 26 1PZ 1.04234 27 9 H 1S 0.79084 28 10 C 1S 1.10525 29 1PX 1.02440 30 1PY 1.00303 31 1PZ 0.97848 32 11 C 1S 1.10529 33 1PX 1.05163 34 1PY 0.99162 35 1PZ 1.01818 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.84914 39 15 O 1S 1.86898 40 1PX 1.59200 41 1PY 1.50869 42 1PZ 1.58912 43 16 O 1S 1.88507 44 1PX 1.49436 45 1PY 1.70008 46 1PZ 1.62409 47 17 S 1S 1.83800 48 1PX 0.77483 49 1PY 0.76270 50 1PZ 1.04891 51 1D 0 0.08567 52 1D+1 0.07034 53 1D-1 0.03363 54 1D+2 0.06082 55 1D-2 0.10477 56 18 H 1S 0.86160 57 19 H 1S 0.81136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.020730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100438 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851093 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 4.125093 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207575 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.790843 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111162 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703597 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779660 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.811360 Mulliken charges: 1 1 C -0.020730 2 C -0.100438 3 C 0.095700 4 C -0.611935 5 H 0.148907 6 H 0.154582 7 C -0.125093 8 C -0.207575 9 H 0.209157 10 C -0.111162 11 C -0.166730 12 H 0.153590 13 H 0.145875 14 H 0.150860 15 O -0.558790 16 O -0.703597 17 S 1.220340 18 H 0.138400 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272252 2 C -0.100438 3 C 0.095700 4 C -0.214137 7 C 0.023814 8 C -0.053985 10 C 0.034713 11 C -0.015870 15 O -0.558790 16 O -0.703597 17 S 1.220340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411029742701D+02 E-N=-6.104233643541D+02 KE=-3.436856895796D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111261 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506702 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443265 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235322 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230071 40 V 0.164693 -0.216540 41 V 0.169261 -0.171506 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190646 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151600 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436856895796D+01 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RPM6|ZDO|C8H8O2S1|JHT114|08-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-2.7912728374,-0.9392805158,-0.0 411627108|C,-1.6236522838,-1.8753172675,-0.1727578514|C,-1.8530270695, -3.2650771198,-0.1685148139|C,-3.2144076534,-3.8038205991,0.071224581| H,-0.1497821095,-0.304142897,-0.351078224|H,-2.5633376467,0.0954824433 ,-0.3677428695|C,-0.3250239928,-1.3794382358,-0.3455786848|C,-0.770600 5895,-4.1414995237,-0.3566118669|H,-3.4280087277,-3.8212769413,1.16332 64803|C,0.5206322665,-3.6395681708,-0.5253510231|C,0.7465104545,-2.258 4975843,-0.5136178037|H,-0.9368223945,-5.2170770046,-0.3628652017|H,1. 3553084693,-4.3253007375,-0.6652524883|H,1.7552779288,-1.8700382466,-0 .6408297151|O,-3.8161740949,-1.3434718765,-0.9571697045|O,-5.592116509 1,-2.7606075154,0.2470034187|S,-4.5424005748,-2.8460182597,-0.77131678 36|H,-3.1992169246,-0.9107586325,0.9875545801|H,-3.3140038208,-4.85669 84852,-0.2521083189||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678| RMSD=6.555e-009|RMSF=8.636e-006|Dipole=1.5402156,-0.4384227,-0.3391219 |PG=C01 [X(C8H8O2S1)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 19:18:07 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: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_exo_PM6_ex3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7912728374,-0.9392805158,-0.0411627108 C,0,-1.6236522838,-1.8753172675,-0.1727578514 C,0,-1.8530270695,-3.2650771198,-0.1685148139 C,0,-3.2144076534,-3.8038205991,0.071224581 H,0,-0.1497821095,-0.304142897,-0.351078224 H,0,-2.5633376467,0.0954824433,-0.3677428695 C,0,-0.3250239928,-1.3794382358,-0.3455786848 C,0,-0.7706005895,-4.1414995237,-0.3566118669 H,0,-3.4280087277,-3.8212769413,1.1633264803 C,0,0.5206322665,-3.6395681708,-0.5253510231 C,0,0.7465104545,-2.2584975843,-0.5136178037 H,0,-0.9368223945,-5.2170770046,-0.3628652017 H,0,1.3553084693,-4.3253007375,-0.6652524883 H,0,1.7552779288,-1.8700382466,-0.6408297151 O,0,-3.8161740949,-1.3434718765,-0.9571697045 O,0,-5.5921165091,-2.7606075154,0.2470034187 S,0,-4.5424005748,-2.8460182597,-0.7713167836 H,0,-3.1992169246,-0.9107586325,0.9875545801 H,0,-3.3140038208,-4.8566984852,-0.2521083189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1088 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4328 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.107 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4086 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1129 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.8414 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.1059 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3961 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3956 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3995 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.3231 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 108.9171 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 112.5737 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 102.8277 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 108.9912 calculate D2E/DX2 analytically ! ! A6 A(15,1,18) 109.7409 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.2046 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7165 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.0405 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5438 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.3052 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.1269 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 109.9 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 113.5125 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 112.4028 calculate D2E/DX2 analytically ! ! A16 A(9,4,17) 108.5862 calculate D2E/DX2 analytically ! ! A17 A(9,4,19) 104.7547 calculate D2E/DX2 analytically ! ! A18 A(17,4,19) 107.2464 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.9422 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.2311 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.8266 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.2978 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.962 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.7383 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 120.2149 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 119.8736 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 119.9115 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.9005 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.0448 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.0538 calculate D2E/DX2 analytically ! ! A31 A(1,15,17) 119.4091 calculate D2E/DX2 analytically ! ! A32 A(4,17,15) 101.781 calculate D2E/DX2 analytically ! ! A33 A(4,17,16) 103.24 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.5521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -161.9218 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 15.8264 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -48.1347 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 129.6135 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 73.8133 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -108.4385 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,17) 63.2519 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,17) -176.266 calculate D2E/DX2 analytically ! ! D9 D(18,1,15,17) -60.3976 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -4.8542 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 176.9298 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 177.3821 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -0.834 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) 2.1185 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) -177.7558 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) 179.8479 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) -0.0264 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -81.2426 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,17) 40.571 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,19) 162.5137 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) 96.9587 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,17) -141.2277 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,19) -19.285 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,10) 0.9706 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,12) -179.5329 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,10) -177.253 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,12) 2.2435 calculate D2E/DX2 analytically ! ! D28 D(3,4,17,15) -23.8285 calculate D2E/DX2 analytically ! ! D29 D(3,4,17,16) -137.4237 calculate D2E/DX2 analytically ! ! D30 D(9,4,17,15) 98.714 calculate D2E/DX2 analytically ! ! D31 D(9,4,17,16) -14.8812 calculate D2E/DX2 analytically ! ! D32 D(19,4,17,15) -148.5965 calculate D2E/DX2 analytically ! ! D33 D(19,4,17,16) 97.8083 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) 0.7586 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) -179.5804 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) -179.1159 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) 0.5452 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) -0.2461 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) 179.67 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) -179.7438 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) 0.1724 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) -0.6237 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) 179.7153 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) 179.4602 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) -0.2009 calculate D2E/DX2 analytically ! ! D46 D(1,15,17,4) -26.6902 calculate D2E/DX2 analytically ! ! D47 D(1,15,17,16) 82.1146 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 -2.791273 -0.939281 -0.041163 2 6 0 -1.623652 -1.875317 -0.172758 3 6 0 -1.853027 -3.265077 -0.168515 4 6 0 -3.214408 -3.803821 0.071225 5 1 0 -0.149782 -0.304143 -0.351078 6 1 0 -2.563338 0.095482 -0.367743 7 6 0 -0.325024 -1.379438 -0.345579 8 6 0 -0.770601 -4.141500 -0.356612 9 1 0 -3.428009 -3.821277 1.163326 10 6 0 0.520632 -3.639568 -0.525351 11 6 0 0.746510 -2.258498 -0.513618 12 1 0 -0.936822 -5.217077 -0.362865 13 1 0 1.355308 -4.325301 -0.665252 14 1 0 1.755278 -1.870038 -0.640830 15 8 0 -3.816174 -1.343472 -0.957170 16 8 0 -5.592117 -2.760608 0.247003 17 16 0 -4.542401 -2.846018 -0.771317 18 1 0 -3.199217 -0.910759 0.987555 19 1 0 -3.314004 -4.856698 -0.252108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502272 0.000000 3 C 2.511146 1.408568 0.000000 4 C 2.897803 2.511803 1.483603 0.000000 5 H 2.734396 2.161638 3.420746 4.670976 0.000000 6 H 1.108758 2.192049 3.440580 3.977581 2.446473 7 C 2.523646 1.400785 2.433471 3.794719 1.089495 8 C 3.799583 2.428391 1.405398 2.503850 3.887255 9 H 3.187810 2.971125 2.136288 1.112932 5.040875 10 C 4.300547 2.799082 2.429369 3.785948 3.406595 11 C 3.805188 2.425012 2.808895 4.291729 2.156215 12 H 4.673545 3.416904 2.165065 2.715349 4.975590 13 H 5.389690 3.888339 3.415295 4.657966 4.305080 14 H 4.679427 3.411200 3.897317 5.379992 2.482990 15 O 1.432781 2.388580 2.858057 2.733685 3.858754 16 O 3.353356 4.087621 3.795779 2.602439 6.000910 17 S 2.689837 3.133628 2.787779 1.841420 5.092428 18 H 1.107019 2.181537 2.948142 3.034749 3.385111 19 H 3.957766 3.428151 2.162105 1.105900 5.545075 6 7 8 9 10 6 H 0.000000 7 C 2.680659 0.000000 8 C 4.600657 2.797792 0.000000 9 H 4.293348 4.227042 3.078079 0.000000 10 C 4.846268 2.419843 1.395597 4.298420 0.000000 11 C 4.064185 1.396126 2.423215 4.762461 1.399469 12 H 5.555975 3.886138 1.088364 3.237828 2.153859 13 H 5.915034 3.406437 2.156045 5.145665 1.089259 14 H 4.752714 2.157665 3.408868 5.824841 2.160769 15 O 1.996901 3.544498 4.179132 3.284310 4.926095 16 O 4.208166 5.477321 5.051557 2.578377 6.223729 17 S 3.568191 4.485351 4.009579 2.436359 5.130743 18 H 1.803800 3.202794 4.259419 2.924783 4.855158 19 H 5.010087 4.586292 2.644112 1.757427 4.032431 11 12 13 14 15 11 C 0.000000 12 H 3.407276 0.000000 13 H 2.159931 2.478017 0.000000 14 H 1.088437 4.304339 2.487747 0.000000 15 O 4.674623 4.862991 5.976684 5.605214 0.000000 16 O 6.403815 5.298863 7.179637 7.454231 2.571435 17 S 5.327680 4.334622 6.081324 6.374192 1.679164 18 H 4.431555 5.048410 5.927442 5.302723 2.085624 19 H 4.827713 2.406892 4.717579 5.896513 3.618293 16 17 18 19 16 O 0.000000 17 S 1.464983 0.000000 18 H 3.113892 2.939898 0.000000 19 H 3.135683 2.412752 4.137678 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 -0.426613 1.614562 0.372510 2 6 0 0.779400 0.731273 0.223671 3 6 0 0.605322 -0.665209 0.163688 4 6 0 -0.737669 -1.266434 0.353371 5 1 0 2.192703 2.364849 0.141915 6 1 0 -0.234128 2.670691 0.095229 7 6 0 2.060204 1.284342 0.097762 8 6 0 1.724865 -1.489828 -0.040694 9 1 0 -0.969878 -1.339908 1.439325 10 6 0 2.997967 -0.931183 -0.162411 11 6 0 3.168612 0.455791 -0.086911 12 1 0 1.601598 -2.569752 -0.096422 13 1 0 3.861566 -1.577177 -0.315301 14 1 0 4.163279 0.888362 -0.177549 15 8 0 -1.418143 1.211266 -0.579898 16 8 0 -3.157666 -0.325126 0.527278 17 16 0 -2.087369 -0.325064 -0.473042 18 1 0 -0.853674 1.582204 1.393325 19 1 0 -0.789611 -2.307245 -0.016804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255101 0.6885913 0.5673341 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.806181147727 3.051080741354 0.703941528915 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.472852690711 1.381905742047 0.422677239958 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.143892855957 -1.257062857877 0.309325238314 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.393992594123 -2.393213842591 0.667774266467 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 4.143608985775 4.468916612634 0.268180379684 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 -0.442437184804 5.046875197277 0.179956844399 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 C7 Shell 7 SP 6 bf 19 - 22 3.893222203482 2.427055007496 0.184743392283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 3.259521662804 -2.815366780350 -0.076900481035 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.832804620490 -2.532059735496 2.719930790030 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 C10 Shell 10 SP 6 bf 28 - 31 5.665337413926 -1.759680369018 -0.306911489981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 5.987808403805 0.861319288306 -0.164237461446 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.026582002859 -4.856127049238 -0.182211858055 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.297301900934 -2.980432024158 -0.595832831376 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 7.867456303447 1.678760420030 -0.335519922005 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 O15 Shell 15 SP 6 bf 39 - 42 -2.679902327784 2.288960550906 -1.095848820192 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 O16 Shell 16 SP 6 bf 43 - 46 -5.967124422047 -0.614398798136 0.996410301232 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.944556493695 -0.614282431420 -0.893919711027 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 H18 Shell 18 S 6 bf 56 - 56 -1.613209440338 2.989931713916 2.633002045439 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 -1.492148982639 -4.360061830606 -0.031755320862 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 341.1029742701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_pdt_exo_PM6_ex3.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) = -0.789677989441E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.16115 0.18108 0.35702 -0.09944 -0.26646 2 1PX -0.04582 0.04946 -0.10908 0.02859 -0.18794 3 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 4 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 5 2 C 1S 0.13614 0.38617 0.06610 -0.01073 -0.39829 6 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 7 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 8 1PZ -0.00315 -0.01562 0.00183 0.01146 -0.01945 9 3 C 1S 0.15802 0.36638 -0.05446 0.40559 -0.04528 10 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00770 0.01290 -0.02785 13 4 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 14 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 15 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 16 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 17 5 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 18 6 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 19 7 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 20 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 21 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 22 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 23 8 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 24 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 25 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 26 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 27 9 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 28 10 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 29 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 30 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 31 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 32 11 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 33 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 34 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 35 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 36 12 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 37 13 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 38 14 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 39 15 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 40 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 41 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 42 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 43 16 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 44 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 45 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 46 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 47 17 S 1S 0.57416 -0.15250 -0.08846 0.02184 0.06609 48 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 49 1PY 0.06732 0.00452 0.12772 -0.09946 0.12193 50 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 51 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 52 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 53 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 54 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 55 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 56 18 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 57 19 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 2 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 3 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 4 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 5 2 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 6 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 7 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 8 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 14 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 15 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 16 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 17 5 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 18 6 H 1S 0.15129 0.17105 -0.06173 0.10111 0.10232 19 7 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08857 20 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 21 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 22 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 23 8 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 24 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 25 1PY -0.00019 -0.05843 0.04707 -0.17916 0.00725 26 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 27 9 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 28 10 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 29 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 30 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 31 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 32 11 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 33 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 34 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 35 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 36 12 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 37 13 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 38 14 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 39 15 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 40 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07212 41 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 42 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 43 16 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 44 1PX -0.00810 0.01852 0.07707 0.05532 0.09312 45 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 46 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 47 17 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 48 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 49 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 50 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 51 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 52 1D+1 -0.03287 0.02206 0.01751 0.01247 -0.00231 53 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 54 1D+2 0.02437 0.01441 -0.01969 -0.01308 -0.00417 55 1D-2 0.00108 -0.02689 0.01249 -0.00624 0.01045 56 18 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 57 19 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S -0.00242 -0.08373 -0.02759 -0.03045 -0.05796 2 1PX 0.21328 0.03280 -0.23624 -0.20236 -0.06803 3 1PY -0.12243 -0.17632 -0.25071 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0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84641 37 13 H 1S 0.00000 0.85412 38 14 H 1S 0.00000 0.00000 0.84914 39 15 O 1S 0.00000 0.00000 0.00000 1.86898 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59200 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50869 42 1PZ 0.00000 1.58912 43 16 O 1S 0.00000 0.00000 1.88507 44 1PX 0.00000 0.00000 0.00000 1.49436 45 1PY 0.00000 0.00000 0.00000 0.00000 1.70008 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PZ 1.62409 47 17 S 1S 0.00000 1.83800 48 1PX 0.00000 0.00000 0.77483 49 1PY 0.00000 0.00000 0.00000 0.76270 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.04891 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1D 0 0.08567 52 1D+1 0.00000 0.07034 53 1D-1 0.00000 0.00000 0.03363 54 1D+2 0.00000 0.00000 0.00000 0.06082 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.10477 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 0.86160 57 19 H 1S 0.00000 0.81136 Gross orbital populations: 1 1 1 C 1S 1.09790 2 1PX 0.88610 3 1PY 1.04868 4 1PZ 0.98805 5 2 C 1S 1.10263 6 1PX 0.97785 7 1PY 0.98107 8 1PZ 1.03889 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.13563 14 1PX 1.09588 15 1PY 1.17209 16 1PZ 1.20833 17 5 H 1S 0.85109 18 6 H 1S 0.84542 19 7 C 1S 1.10612 20 1PX 0.96976 21 1PY 1.06337 22 1PZ 0.98584 23 8 C 1S 1.10880 24 1PX 0.98439 25 1PY 1.07204 26 1PZ 1.04234 27 9 H 1S 0.79084 28 10 C 1S 1.10525 29 1PX 1.02440 30 1PY 1.00303 31 1PZ 0.97848 32 11 C 1S 1.10529 33 1PX 1.05163 34 1PY 0.99162 35 1PZ 1.01818 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.84914 39 15 O 1S 1.86898 40 1PX 1.59200 41 1PY 1.50869 42 1PZ 1.58912 43 16 O 1S 1.88507 44 1PX 1.49436 45 1PY 1.70008 46 1PZ 1.62409 47 17 S 1S 1.83800 48 1PX 0.77483 49 1PY 0.76270 50 1PZ 1.04891 51 1D 0 0.08567 52 1D+1 0.07034 53 1D-1 0.03363 54 1D+2 0.06082 55 1D-2 0.10477 56 18 H 1S 0.86160 57 19 H 1S 0.81136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.020730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100438 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851093 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 4.125093 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.790843 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111162 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703597 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779660 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.811360 Mulliken charges: 1 1 C -0.020730 2 C -0.100438 3 C 0.095700 4 C -0.611935 5 H 0.148907 6 H 0.154582 7 C -0.125093 8 C -0.207576 9 H 0.209157 10 C -0.111162 11 C -0.166730 12 H 0.153590 13 H 0.145875 14 H 0.150860 15 O -0.558790 16 O -0.703597 17 S 1.220340 18 H 0.138400 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272252 2 C -0.100438 3 C 0.095700 4 C -0.214137 7 C 0.023814 8 C -0.053985 10 C 0.034713 11 C -0.015870 15 O -0.558790 16 O -0.703597 17 S 1.220340 APT charges: 1 1 C 0.101601 2 C -0.146029 3 C 0.210340 4 C -0.820992 5 H 0.173439 6 H 0.129596 7 C -0.105660 8 C -0.271628 9 H 0.207808 10 C -0.104364 11 C -0.263744 12 H 0.180918 13 H 0.181975 14 H 0.194149 15 O -0.760381 16 O -0.817162 17 S 1.587655 18 H 0.108385 19 H 0.214073 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.339581 2 C -0.146029 3 C 0.210340 4 C -0.399112 7 C 0.067779 8 C -0.090709 10 C 0.077611 11 C -0.069595 15 O -0.760381 16 O -0.817162 17 S 1.587655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411029742701D+02 E-N=-6.104233643725D+02 KE=-3.436856895786D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111261 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506702 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443265 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235322 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230071 40 V 0.164693 -0.216540 41 V 0.169261 -0.171506 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190646 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209496 51 V 0.213650 -0.151600 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436856895786D+01 Exact polarizability: 142.008 3.483 102.852 -8.206 -0.303 38.575 Approx polarizability: 106.383 5.825 95.491 -10.287 -0.279 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2763 -1.2449 -0.9028 0.0726 0.3072 0.7720 Low frequencies --- 46.1229 115.6798 147.1058 Diagonal vibrational polarizability: 36.8177048 35.3995895 54.1965385 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.1228 115.6798 147.1058 Red. masses -- 5.4260 4.9211 3.6135 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4667 5.3433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.14 -0.06 -0.03 -0.01 -0.07 -0.10 0.16 2 6 -0.02 -0.02 -0.06 -0.02 0.00 0.14 -0.04 -0.05 0.08 3 6 0.00 -0.02 -0.13 -0.02 0.00 0.06 0.00 -0.06 0.09 4 6 0.01 -0.09 -0.25 -0.01 0.01 0.18 -0.01 -0.09 -0.09 5 1 -0.03 0.00 0.16 -0.02 0.00 0.36 -0.15 0.02 -0.19 6 1 -0.01 -0.02 -0.20 -0.06 -0.03 0.00 -0.09 -0.04 0.39 7 6 -0.01 0.00 0.10 -0.02 0.01 0.20 -0.09 0.01 -0.10 8 6 0.03 0.01 -0.05 -0.04 0.02 -0.16 0.04 -0.02 0.16 9 1 0.06 -0.34 -0.25 0.00 0.20 0.19 -0.10 -0.26 -0.12 10 6 0.04 0.02 0.11 -0.06 0.05 -0.21 0.00 0.04 0.03 11 6 0.02 0.02 0.19 -0.04 0.03 0.03 -0.07 0.06 -0.17 12 1 0.05 0.01 -0.12 -0.05 0.03 -0.31 0.10 -0.03 0.28 13 1 0.06 0.04 0.17 -0.08 0.07 -0.42 0.03 0.07 0.05 14 1 0.02 0.04 0.32 -0.04 0.04 0.06 -0.11 0.11 -0.36 15 8 -0.01 -0.05 -0.15 0.13 -0.12 -0.19 0.08 -0.01 -0.04 16 8 0.14 0.12 0.29 0.03 0.20 0.00 0.09 0.17 0.02 17 16 -0.09 0.01 0.04 0.04 -0.08 0.01 0.02 0.02 -0.05 18 1 -0.05 0.05 -0.15 -0.23 -0.03 -0.08 -0.17 -0.32 0.11 19 1 0.05 -0.01 -0.49 -0.02 -0.05 0.36 0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6985 270.8251 296.5533 Red. masses -- 3.8987 4.8858 5.1593 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1981 19.9453 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 2 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 3 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 4 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 5 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 6 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 7 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 8 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 9 1 -0.14 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 10 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 11 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 12 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 13 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 14 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 15 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 16 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 17 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 18 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 19 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 7 8 9 A A A Frequencies -- 341.1178 351.3913 431.1366 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5946 13.1069 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.07 -0.08 -0.06 0.02 0.13 0.03 -0.01 2 6 0.03 0.16 0.05 0.06 0.11 -0.06 0.05 -0.07 0.14 3 6 -0.06 0.18 0.01 0.04 0.11 -0.04 -0.04 -0.05 0.07 4 6 0.03 -0.08 -0.09 0.03 0.12 -0.05 -0.10 0.02 0.00 5 1 0.16 0.05 -0.26 0.26 -0.03 0.40 -0.08 0.03 -0.21 6 1 -0.13 0.10 -0.01 -0.23 -0.01 0.12 0.20 -0.08 -0.41 7 6 0.07 0.05 -0.10 0.14 0.00 0.15 0.01 0.01 -0.05 8 6 -0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 9 1 0.06 -0.42 -0.12 0.03 0.30 -0.03 -0.23 0.31 0.00 10 6 -0.10 -0.06 0.07 0.01 -0.07 -0.08 0.01 0.06 0.07 11 6 0.00 -0.07 0.01 0.07 -0.07 -0.07 0.04 0.07 -0.03 12 1 -0.29 0.10 -0.20 -0.05 0.01 0.42 0.03 0.04 -0.30 13 1 -0.15 -0.15 0.19 -0.04 -0.11 -0.19 0.02 0.05 0.17 14 1 0.04 -0.17 0.02 0.08 -0.12 -0.16 0.02 0.07 -0.12 15 8 0.08 -0.11 0.07 -0.19 0.00 0.09 0.02 -0.10 0.15 16 8 -0.02 0.07 -0.05 0.08 0.11 0.05 0.08 0.03 0.06 17 16 0.05 -0.11 0.03 -0.06 -0.11 -0.11 -0.09 -0.03 -0.13 18 1 -0.01 0.12 0.07 0.01 -0.23 0.06 0.18 0.41 0.01 19 1 0.23 0.00 -0.38 0.11 0.05 0.15 -0.09 -0.06 0.27 10 11 12 A A A Frequencies -- 445.6497 468.6269 558.3032 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2458 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 2 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 5 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 6 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 7 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 8 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 9 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 10 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 11 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 12 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 13 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 14 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 15 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 16 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 17 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 18 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 19 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4810 643.4439 692.2063 Red. masses -- 5.4966 7.7070 4.5215 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6322 72.2075 23.6746 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.19 -0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 2 6 0.18 -0.03 0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 3 6 0.14 -0.02 0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 4 6 0.09 0.11 -0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 5 1 0.01 0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 6 1 0.09 -0.17 -0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 7 6 0.05 0.28 0.05 0.00 0.03 -0.05 0.05 -0.04 -0.06 8 6 -0.08 -0.25 -0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 9 1 0.04 -0.10 -0.06 0.12 0.20 -0.01 0.14 0.22 -0.03 10 6 -0.22 0.02 0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 11 6 -0.17 0.06 -0.01 0.00 0.03 0.05 0.14 0.04 0.05 12 1 -0.11 -0.22 -0.33 0.05 -0.07 0.15 0.03 0.00 0.30 13 1 -0.11 0.15 0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 14 1 -0.09 -0.15 -0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 15 8 -0.09 0.02 -0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 16 8 -0.01 0.01 -0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 17 16 0.02 0.00 0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 18 1 0.15 -0.26 -0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 19 1 0.11 0.16 -0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8809 798.4020 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7451 50.0077 8.1640 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.01 0.01 -0.02 0.14 -0.19 -0.09 2 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 0.07 -0.02 0.08 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 -0.10 0.08 -0.06 4 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 -0.11 0.00 0.05 5 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 0.02 0.14 -0.22 6 1 0.02 0.02 0.08 -0.07 0.05 0.08 0.21 -0.18 -0.04 7 6 -0.08 -0.12 0.03 0.00 0.00 0.05 -0.06 0.15 0.03 8 6 0.01 0.04 -0.01 0.00 0.01 0.05 0.05 0.27 -0.01 9 1 -0.25 0.05 -0.16 0.04 0.15 0.00 -0.09 -0.19 0.03 10 6 0.05 0.02 0.03 0.02 -0.01 0.06 0.22 -0.17 -0.06 11 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 -0.27 -0.12 0.04 12 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 -0.12 0.25 0.28 13 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 0.23 -0.13 0.05 14 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 -0.31 0.02 0.02 15 8 0.06 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.03 0.01 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 17 16 0.09 -0.10 0.06 0.00 0.01 0.01 0.01 -0.01 0.00 18 1 0.13 -0.08 0.04 0.05 -0.10 0.01 0.20 -0.20 -0.05 19 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 -0.07 0.05 -0.12 19 20 21 A A A Frequencies -- 862.7707 881.2996 902.3465 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8162 5.0141 11.7191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 -0.03 -0.02 0.04 2 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 0.02 0.00 0.02 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 -0.02 0.00 -0.07 4 6 0.05 0.09 0.17 0.22 0.02 -0.06 -0.04 0.01 0.06 5 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 0.11 0.01 0.53 6 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 0.09 -0.07 -0.13 7 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 0.02 0.05 -0.10 8 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 0.03 -0.01 0.09 9 1 0.21 -0.51 0.11 0.24 0.27 -0.02 0.08 -0.19 0.05 10 6 -0.03 0.02 0.02 -0.09 0.02 0.02 0.03 -0.02 0.06 11 6 0.03 0.02 0.05 -0.02 0.01 -0.03 -0.01 0.00 -0.04 12 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 -0.06 0.03 -0.54 13 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 -0.01 0.03 -0.41 14 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 0.04 -0.05 0.24 15 8 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 0.01 -0.01 16 8 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 17 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 18 1 0.03 0.07 0.03 0.10 0.00 -0.01 -0.09 0.18 0.00 19 1 0.07 0.29 -0.49 0.42 -0.06 0.17 -0.11 0.07 -0.13 22 23 24 A A A Frequencies -- 949.1266 971.5985 984.8531 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7462 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.07 0.08 0.08 -0.10 0.03 0.02 -0.03 2 6 0.01 0.01 0.04 0.01 0.01 0.11 0.01 0.00 0.05 3 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 0.01 5 1 -0.08 -0.01 -0.38 0.01 -0.06 0.40 0.04 -0.03 0.40 6 1 -0.20 0.16 0.23 -0.24 0.21 0.33 -0.07 0.06 0.10 7 6 -0.02 -0.04 0.08 -0.05 -0.04 -0.09 -0.02 0.00 -0.10 8 6 0.00 -0.02 0.11 -0.02 0.00 -0.08 0.01 -0.01 0.08 9 1 0.17 -0.11 0.05 0.01 0.00 0.00 0.07 -0.03 0.02 10 6 -0.01 0.02 -0.05 0.01 0.01 0.09 -0.02 0.02 -0.14 11 6 -0.01 0.00 -0.09 -0.01 -0.01 0.00 0.01 -0.01 0.15 12 1 -0.03 0.02 -0.47 0.07 -0.03 0.35 -0.02 0.02 -0.28 13 1 0.03 0.00 0.24 -0.05 0.05 -0.43 0.07 -0.03 0.55 14 1 0.03 0.02 0.46 -0.04 0.07 0.03 -0.08 0.06 -0.57 15 8 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.01 -0.01 0.01 16 8 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 17 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.13 -0.33 -0.02 0.13 -0.46 -0.05 0.03 -0.14 -0.02 19 1 -0.08 0.05 -0.08 0.01 0.01 -0.02 -0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1962 1067.9890 1084.6598 Red. masses -- 1.8463 6.4593 2.4135 Frc consts -- 1.1952 4.3408 1.6729 IR Inten -- 79.3973 150.8227 78.6178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.03 0.06 0.01 0.16 0.10 0.14 2 6 0.04 0.06 -0.01 -0.07 -0.11 -0.02 -0.02 -0.06 -0.04 3 6 0.05 -0.08 0.06 -0.08 0.10 0.02 -0.02 0.00 0.06 4 6 0.01 -0.02 -0.03 -0.04 0.01 -0.03 0.03 -0.01 -0.03 5 1 0.15 -0.01 0.02 -0.24 0.06 0.00 -0.08 0.03 -0.01 6 1 -0.10 -0.04 -0.15 0.36 0.05 0.34 0.33 0.05 0.23 7 6 -0.06 0.02 0.00 0.12 0.01 -0.01 0.04 0.01 0.01 8 6 -0.08 0.04 -0.01 0.11 -0.03 -0.02 0.03 0.05 -0.01 9 1 0.65 0.06 0.12 -0.10 0.11 -0.03 0.59 0.06 0.11 10 6 0.03 0.06 0.01 -0.03 -0.11 -0.01 -0.02 -0.03 0.00 11 6 0.02 -0.07 -0.01 -0.03 0.11 0.01 -0.03 0.03 0.01 12 1 0.09 0.02 0.08 -0.21 0.00 0.04 -0.11 0.05 0.07 13 1 -0.13 -0.15 0.00 0.19 0.19 0.00 0.00 0.00 0.01 14 1 -0.03 0.05 0.00 0.11 -0.21 -0.03 0.03 -0.11 -0.02 15 8 0.04 0.03 0.02 -0.04 -0.04 -0.01 -0.13 -0.08 -0.09 16 8 0.09 0.00 -0.07 0.33 0.00 -0.29 -0.05 0.00 0.05 17 16 -0.05 -0.01 0.03 -0.15 0.00 0.15 0.03 0.00 -0.03 18 1 0.09 0.09 0.04 -0.29 -0.03 -0.12 -0.21 0.01 -0.04 19 1 -0.60 0.03 -0.04 0.21 -0.03 0.10 -0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0489 1131.3833 1150.4650 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1129 20.6053 8.3802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 2 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 3 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 5 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 6 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 7 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 8 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 9 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 10 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 11 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 12 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 13 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 14 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 15 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 16 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 17 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 19 1 -0.33 -0.01 0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8453 1199.9594 1236.7803 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.01 0.00 -0.01 -0.01 0.03 -0.01 0.01 2 6 0.00 -0.09 0.00 -0.01 0.01 0.00 0.01 0.04 0.00 3 6 -0.02 -0.07 -0.01 0.02 0.00 -0.02 0.06 -0.02 -0.02 4 6 0.05 0.03 0.00 0.06 -0.06 0.04 0.03 0.02 -0.01 5 1 -0.32 0.10 0.05 0.05 -0.01 -0.01 -0.30 0.02 0.04 6 1 -0.15 0.07 0.03 -0.01 0.01 0.03 0.03 -0.01 -0.02 7 6 0.01 0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 0.01 8 6 0.03 0.09 0.00 0.01 0.01 0.01 -0.04 0.01 0.01 9 1 -0.02 0.08 -0.01 -0.37 0.57 -0.02 -0.26 -0.33 -0.09 10 6 -0.03 -0.01 0.00 -0.01 0.01 0.00 0.03 0.05 0.00 11 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 12 1 0.40 0.04 -0.05 -0.20 0.03 0.00 -0.37 0.05 0.04 13 1 -0.29 -0.37 0.01 0.04 0.08 0.00 0.20 0.28 -0.01 14 1 0.23 -0.59 -0.07 0.03 -0.08 -0.01 0.22 -0.50 -0.06 15 8 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 18 1 0.03 0.00 0.02 0.00 0.02 -0.01 -0.06 0.00 -0.03 19 1 0.14 0.05 -0.10 -0.34 0.19 -0.56 -0.26 -0.07 0.26 34 35 36 A A A Frequencies -- 1245.9273 1265.1453 1268.5965 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8432 18.3191 26.1515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.05 -0.01 -0.04 0.04 -0.06 -0.03 2 6 -0.08 0.02 0.02 -0.03 0.02 0.02 0.01 -0.02 -0.01 3 6 0.06 0.05 -0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 4 6 0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.02 -0.01 5 1 0.29 -0.04 -0.04 0.13 0.01 0.00 0.04 -0.02 0.00 6 1 0.27 -0.05 0.05 0.40 0.03 0.47 -0.44 0.17 0.48 7 6 0.01 -0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 8 6 0.08 -0.01 -0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 9 1 -0.31 -0.26 -0.09 0.18 0.11 0.06 -0.10 -0.13 -0.04 10 6 -0.04 -0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 11 6 -0.01 0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 12 1 0.07 -0.01 -0.01 -0.17 0.00 0.03 -0.01 0.02 0.00 13 1 -0.34 -0.42 0.01 0.05 0.03 0.00 -0.02 -0.01 0.00 14 1 0.00 0.00 0.00 0.12 -0.20 -0.02 -0.07 0.12 0.02 15 8 0.00 -0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.27 -0.11 0.10 0.50 0.26 0.21 -0.05 0.67 -0.03 19 1 -0.45 -0.04 0.21 0.28 0.01 -0.09 -0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8687 1294.1251 1354.1256 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7648 1.5493 4.4762 IR Inten -- 24.4456 39.6192 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 2 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 5 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 6 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 7 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 8 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 9 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 10 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 11 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 12 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 13 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 14 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 15 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 19 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 40 41 42 A A A Frequencies -- 1490.2001 1532.3518 1638.8125 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7095 38.8997 4.0029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 -0.04 0.06 0.02 0.00 0.03 0.00 2 6 0.26 0.04 -0.03 0.16 -0.23 -0.03 -0.04 -0.38 -0.02 3 6 -0.23 0.11 0.04 0.25 0.20 -0.03 -0.13 0.47 0.05 4 6 0.08 0.00 -0.01 -0.09 -0.06 0.01 0.01 -0.03 -0.01 5 1 0.04 -0.16 -0.01 0.46 -0.10 -0.06 0.10 0.09 0.00 6 1 0.07 -0.01 0.04 -0.15 0.05 0.03 -0.17 0.03 0.02 7 6 -0.03 -0.18 -0.01 -0.21 -0.02 0.02 -0.15 0.21 0.03 8 6 -0.04 -0.18 -0.01 -0.21 0.07 0.03 0.13 -0.19 -0.03 9 1 0.01 0.04 0.00 -0.08 -0.01 -0.02 -0.03 0.04 -0.01 10 6 0.24 0.13 -0.02 0.01 -0.19 -0.01 0.06 0.33 0.01 11 6 -0.19 0.17 0.03 0.06 0.18 0.01 0.16 -0.45 -0.05 12 1 -0.04 -0.15 0.00 0.49 -0.01 -0.06 -0.03 -0.08 0.00 13 1 -0.23 -0.47 0.00 0.20 0.13 -0.02 -0.11 -0.02 0.01 14 1 0.13 -0.52 -0.05 0.16 -0.15 -0.03 -0.06 0.12 0.02 15 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.08 0.00 -0.08 0.06 -0.03 -0.04 0.00 -0.02 19 1 -0.12 0.01 0.00 -0.13 -0.03 0.03 -0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.9496 2652.9847 2655.3719 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7395 87.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 2 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 5 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 7 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.72 0.07 0.03 -0.31 10 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.07 0.02 0.12 -0.01 -0.30 0.28 -0.01 -0.68 19 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2720.0081 2734.2795 2747.4322 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5087 89.7789 13.9364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 5 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 6 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 9 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 12 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 14 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 19 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.1061 2757.7926 2766.7611 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7526 213.3211 135.8304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 0.00 0.00 0.00 5 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 6 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 7 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 8 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 10 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 11 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 12 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 13 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 14 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 744.066652620.917783181.09086 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09781 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643991D-46 -46.191120 -106.358985 Total V=0 0.153439D+17 16.185936 37.269495 Vib (Bot) 0.843720D-60 -60.073802 -138.325040 Vib (Bot) 1 0.448363D+01 0.651630 1.500433 Vib (Bot) 2 0.176832D+01 0.247560 0.570028 Vib (Bot) 3 0.137953D+01 0.139731 0.321743 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186766 Vib (Bot) 5 0.713302D+00 -0.146726 -0.337850 Vib (Bot) 6 0.642529D+00 -0.192107 -0.442343 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645158 Vib (Bot) 9 0.403780D+00 -0.393856 -0.906886 Vib (Bot) 10 0.386158D+00 -0.413235 -0.951508 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278843D+00 -0.554640 -1.277105 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201027D+03 2.303255 5.303440 Vib (V=0) 1 0.501142D+01 0.699961 1.611720 Vib (V=0) 2 0.233765D+01 0.368779 0.849144 Vib (V=0) 3 0.196735D+01 0.293881 0.676685 Vib (V=0) 4 0.146866D+01 0.166921 0.384349 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118646 0.273192 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202692 Vib (V=0) 9 0.114268D+01 0.057925 0.133377 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891594D+06 5.950167 13.700766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005857 0.000000883 -0.000014660 2 6 -0.000018248 -0.000005421 0.000004628 3 6 -0.000016469 0.000002940 0.000000459 4 6 0.000012661 -0.000008761 0.000002754 5 1 -0.000001750 0.000003178 -0.000001959 6 1 -0.000002079 0.000001232 0.000000019 7 6 0.000023358 0.000006142 -0.000000477 8 6 0.000022934 -0.000008311 0.000000174 9 1 -0.000005334 -0.000000002 -0.000000509 10 6 -0.000007396 -0.000020473 -0.000001926 11 6 0.000003514 0.000020935 0.000001075 12 1 -0.000003136 -0.000001949 -0.000003270 13 1 0.000003431 0.000000948 0.000001830 14 1 0.000002100 -0.000002440 -0.000000649 15 8 -0.000007880 0.000002837 0.000004672 16 8 0.000011363 0.000000064 -0.000012336 17 16 -0.000015493 0.000008181 0.000009533 18 1 -0.000004675 0.000001399 0.000008598 19 1 -0.000002758 -0.000001382 0.000002043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023358 RMS 0.000008637 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024744 RMS 0.000004960 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 68.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010323 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R2 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R3 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R4 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R5 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R6 2.64710 0.00002 0.00000 0.00009 0.00009 2.64719 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R9 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R10 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R11 2.08985 0.00000 0.00000 -0.00001 -0.00001 2.08984 R12 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R13 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R14 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R15 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R16 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R17 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R18 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A2 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A3 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A4 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A5 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A6 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A7 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A8 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A9 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A10 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A11 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A12 2.09661 0.00000 0.00000 -0.00001 -0.00001 2.09660 A13 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A14 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A15 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A16 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A17 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A18 1.87180 0.00000 0.00000 0.00000 0.00000 1.87180 A19 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A20 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A21 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A22 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A23 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A24 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A25 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A26 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A27 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A28 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A29 2.09518 0.00000 0.00000 0.00005 0.00005 2.09523 A30 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A31 2.08408 0.00000 0.00000 0.00005 0.00005 2.08414 A32 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 D1 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D2 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D3 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D4 2.26218 0.00000 0.00000 0.00018 0.00018 2.26237 D5 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D6 -1.89261 0.00000 0.00000 0.00018 0.00018 -1.89243 D7 1.10395 0.00000 0.00000 -0.00026 -0.00026 1.10369 D8 -3.07642 0.00000 0.00000 -0.00022 -0.00022 -3.07664 D9 -1.05414 0.00000 0.00000 -0.00027 -0.00027 -1.05441 D10 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D11 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D12 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D13 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 0.03697 0.00000 0.00000 -0.00013 -0.00013 0.03685 D15 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D16 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D17 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D18 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D19 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D20 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D21 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D22 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D23 -0.33659 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D24 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D25 -3.13344 0.00000 0.00000 0.00011 0.00011 -3.13333 D26 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D27 0.03916 0.00000 0.00000 0.00014 0.00014 0.03930 D28 -0.41589 0.00000 0.00000 0.00001 0.00001 -0.41588 D29 -2.39850 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D30 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D31 -0.25973 0.00000 0.00000 0.00000 0.00000 -0.25973 D32 -2.59350 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D33 1.70708 0.00000 0.00000 -0.00006 -0.00006 1.70701 D34 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D35 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D36 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D37 0.00952 0.00000 0.00000 0.00006 0.00006 0.00957 D38 -0.00430 0.00000 0.00000 -0.00006 -0.00006 -0.00436 D39 3.13583 0.00000 0.00000 -0.00009 -0.00009 3.13574 D40 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D41 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D42 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D43 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D44 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D45 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D46 -0.46583 0.00000 0.00000 0.00017 0.00017 -0.46567 D47 1.43317 0.00000 0.00000 0.00019 0.00019 1.43336 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-7.382868D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1088 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4328 -DE/DX = 0.0 ! ! R4 R(1,18) 1.107 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4836 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1129 -DE/DX = 0.0 ! ! R10 R(4,17) 1.8414 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1059 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3961 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3956 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0884 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3995 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0893 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3231 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.9171 -DE/DX = 0.0 ! ! A3 A(2,1,18) 112.5737 -DE/DX = 0.0 ! ! A4 A(6,1,15) 102.8277 -DE/DX = 0.0 ! ! A5 A(6,1,18) 108.9912 -DE/DX = 0.0 ! ! A6 A(15,1,18) 109.7409 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2046 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7165 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.0405 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5438 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.3052 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.1269 -DE/DX = 0.0 ! ! A13 A(3,4,9) 109.9 -DE/DX = 0.0 ! ! A14 A(3,4,17) 113.5125 -DE/DX = 0.0 ! ! A15 A(3,4,19) 112.4028 -DE/DX = 0.0 ! ! A16 A(9,4,17) 108.5862 -DE/DX = 0.0 ! ! A17 A(9,4,19) 104.7547 -DE/DX = 0.0 ! ! A18 A(17,4,19) 107.2464 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.9422 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.2311 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.8266 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.2978 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.962 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.7383 -DE/DX = 0.0 ! ! A25 A(8,10,11) 120.2149 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.8736 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.9115 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9005 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0448 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0538 -DE/DX = 0.0 ! ! A31 A(1,15,17) 119.4091 -DE/DX = 0.0 ! ! A32 A(4,17,15) 101.781 -DE/DX = 0.0 ! ! A33 A(4,17,16) 103.24 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.9218 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 15.8264 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -48.1347 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 129.6135 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 73.8133 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -108.4385 -DE/DX = 0.0 ! ! D7 D(2,1,15,17) 63.2519 -DE/DX = 0.0 ! ! D8 D(6,1,15,17) -176.266 -DE/DX = 0.0 ! ! D9 D(18,1,15,17) -60.3976 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -4.8542 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 176.9298 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 177.3821 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.834 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) 2.1185 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) -177.7558 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) 179.8479 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) -0.0264 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -81.2426 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) 40.571 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) 162.5137 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 96.9587 -DE/DX = 0.0 ! ! D22 D(8,3,4,17) -141.2277 -DE/DX = 0.0 ! ! D23 D(8,3,4,19) -19.285 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) 0.9706 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) -179.5329 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) -177.253 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) 2.2435 -DE/DX = 0.0 ! ! D28 D(3,4,17,15) -23.8285 -DE/DX = 0.0 ! ! D29 D(3,4,17,16) -137.4237 -DE/DX = 0.0 ! ! D30 D(9,4,17,15) 98.714 -DE/DX = 0.0 ! ! D31 D(9,4,17,16) -14.8812 -DE/DX = 0.0 ! ! D32 D(19,4,17,15) -148.5965 -DE/DX = 0.0 ! ! D33 D(19,4,17,16) 97.8083 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.7586 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.5804 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.1159 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) 0.5452 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.2461 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.67 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.7438 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.1724 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) -0.6237 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.7153 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.4602 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) -0.2009 -DE/DX = 0.0 ! ! D46 D(1,15,17,4) -26.6902 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 19:18:11 2018.