Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8220. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wedne sday Fresh Start\DA_endo_attempt\DA_endo_PM6_transitionstate_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -2.76128 0.22737 -0.77365 C -1.87464 1.21328 -0.48733 C -0.72497 0.97695 0.37077 C -0.50751 -0.36532 0.87962 C -1.48326 -1.38885 0.52563 C -2.55804 -1.10445 -0.25129 H 0.91139 1.97247 1.40053 H -3.63245 0.40418 -1.40006 H -2.00346 2.22132 -0.88222 C 0.22085 1.96401 0.5625 C 0.65367 -0.70543 1.54292 H -1.31461 -2.39263 0.91343 H -3.29216 -1.86852 -0.50731 H 0.85343 -1.72754 1.83371 O 1.76175 1.13493 -0.38532 O 1.77562 -1.34744 -1.22178 S 2.06025 -0.29493 -0.30242 H 0.19286 2.89616 0.00924 H 1.23308 0.00825 2.1132 Add virtual bond connecting atoms O15 and H7 Dist= 4.06D+00. Add virtual bond connecting atoms O15 and C10 Dist= 3.76D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3565 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.445 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4539 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4519 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3804 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4577 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3563 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.148 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.99 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0843 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0813 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0818 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.463 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4262 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.109 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8048 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.0846 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.552 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.219 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.2242 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.396 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4988 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.6476 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.6305 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.4936 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4607 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4856 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.191 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3233 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.7835 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8019 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4138 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2608 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 99.583 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 121.7442 calculate D2E/DX2 analytically ! ! A22 A(7,10,18) 113.7956 calculate D2E/DX2 analytically ! ! A23 A(15,10,18) 97.7655 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.1806 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 122.7874 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 112.5135 calculate D2E/DX2 analytically ! ! A27 A(7,15,17) 114.503 calculate D2E/DX2 analytically ! ! A28 A(10,15,17) 122.5595 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.091 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.6106 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2113 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8561 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3219 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1565 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8242 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.3939 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2738 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.5281 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.8167 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.2624 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.9738 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6889 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 170.9463 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.9655 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.3303 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3859 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -111.7191 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -6.3172 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -27.5002 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 60.3948 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 165.7967 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0194 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8385 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -172.6955 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.4466 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -173.895 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 28.8585 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.4658 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -158.7124 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.9459 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.3986 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2021 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4534 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,17) -39.5573 calculate D2E/DX2 analytically ! ! D36 D(18,10,15,17) -163.7193 calculate D2E/DX2 analytically ! ! D37 D(7,15,17,16) 133.3208 calculate D2E/DX2 analytically ! ! D38 D(10,15,17,16) 100.1266 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761284 0.227371 -0.773653 2 6 0 -1.874644 1.213278 -0.487332 3 6 0 -0.724968 0.976948 0.370769 4 6 0 -0.507507 -0.365317 0.879619 5 6 0 -1.483261 -1.388847 0.525634 6 6 0 -2.558035 -1.104454 -0.251293 7 1 0 0.911394 1.972467 1.400525 8 1 0 -3.632449 0.404179 -1.400059 9 1 0 -2.003459 2.221319 -0.882217 10 6 0 0.220850 1.964011 0.562501 11 6 0 0.653672 -0.705430 1.542922 12 1 0 -1.314605 -2.392631 0.913430 13 1 0 -3.292155 -1.868524 -0.507309 14 1 0 0.853431 -1.727542 1.833708 15 8 0 1.761746 1.134928 -0.385319 16 8 0 1.775616 -1.347444 -1.221784 17 16 0 2.060254 -0.294931 -0.302419 18 1 0 0.192864 2.896155 0.009244 19 1 0 1.233083 0.008250 2.113204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356511 0.000000 3 C 2.453192 1.453941 0.000000 4 C 2.857289 2.495913 1.451858 0.000000 5 C 2.435908 2.819634 2.489172 1.457743 0.000000 6 C 1.444966 2.427884 2.842416 2.455596 1.356331 7 H 4.610962 3.449983 2.174658 2.783857 4.218796 8 H 1.087462 2.139530 3.452150 3.943896 3.397388 9 H 2.135864 1.090263 2.180131 3.468807 3.909725 10 C 3.700588 2.461066 1.380444 2.461064 3.761251 11 C 4.230669 3.767725 2.470827 1.379849 2.463416 12 H 3.435628 3.908754 3.463555 2.182327 1.089226 13 H 2.178426 3.392232 3.931689 3.455064 2.137559 14 H 4.866845 4.634441 3.456270 2.148975 2.699241 15 O 4.629499 3.638664 2.603915 3.000052 4.210623 16 O 4.823311 4.518973 3.767220 3.254707 3.698035 17 S 4.872586 4.218093 3.135015 2.827643 3.799845 18 H 4.057379 2.711688 2.157886 3.447502 4.630043 19 H 4.933247 4.227629 2.794355 2.165857 3.442497 6 7 8 9 10 6 C 0.000000 7 H 4.922691 0.000000 8 H 2.179450 5.563210 0.000000 9 H 3.430217 3.710688 2.494748 0.000000 10 C 4.218998 1.085913 4.597024 2.664764 0.000000 11 C 3.700472 2.694036 5.316315 4.637618 2.876539 12 H 2.135907 4.924065 4.306597 4.998740 4.632613 13 H 1.090082 6.005237 2.465356 4.304429 5.307921 14 H 4.046427 3.725731 5.926601 5.579567 3.955210 15 O 4.867577 2.147978 5.537240 3.950180 1.990000 16 O 4.447632 4.318008 5.687454 5.208914 4.070222 17 S 4.688980 3.059574 5.839558 4.814711 3.038801 18 H 4.862119 1.818007 4.777981 2.464537 1.084329 19 H 4.604512 2.114130 6.014414 4.934108 2.693380 11 12 13 14 15 11 C 0.000000 12 H 2.667775 0.000000 13 H 4.596280 2.490761 0.000000 14 H 1.081283 2.447373 4.762995 0.000000 15 O 2.886669 4.857402 5.880265 3.734013 0.000000 16 O 3.051973 3.898849 5.144347 3.214177 2.619549 17 S 2.356325 4.155515 5.582693 2.841097 1.463037 18 H 3.941564 5.573264 5.925736 5.014339 2.391441 19 H 1.081794 3.700595 5.555821 1.798674 2.791327 16 17 18 19 16 O 0.000000 17 S 1.426196 0.000000 18 H 4.693471 3.710432 0.000000 19 H 3.640658 2.571257 3.721384 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 -2.761284 0.227371 -0.773653 2 6 0 -1.874644 1.213278 -0.487332 3 6 0 -0.724968 0.976948 0.370769 4 6 0 -0.507507 -0.365317 0.879619 5 6 0 -1.483261 -1.388847 0.525634 6 6 0 -2.558035 -1.104454 -0.251293 7 1 0 0.911394 1.972467 1.400525 8 1 0 -3.632449 0.404179 -1.400059 9 1 0 -2.003459 2.221319 -0.882217 10 6 0 0.220850 1.964011 0.562501 11 6 0 0.653672 -0.705430 1.542922 12 1 0 -1.314605 -2.392631 0.913430 13 1 0 -3.292155 -1.868524 -0.507309 14 1 0 0.853431 -1.727542 1.833708 15 8 0 1.761746 1.134928 -0.385319 16 8 0 1.775616 -1.347444 -1.221784 17 16 0 2.060254 -0.294931 -0.302419 18 1 0 0.192864 2.896155 0.009244 19 1 0 1.233083 0.008250 2.113204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6656575 0.8118628 0.6956645 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.218070565270 0.429668882715 -1.461992291885 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 -3.542563731315 2.292763055304 -0.920924015791 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 -1.369990963066 1.846164013608 0.700651868564 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.959049304033 -0.690349246389 1.662239011283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.802957194711 -2.624540580260 0.993304306133 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -4.833985693450 -2.087115635656 -0.474874949111 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.722285127229 3.727422191588 2.646608692260 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.864333821873 0.763787629852 -2.645728079882 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.785988746384 4.197684483275 -1.667148519776 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 0.417346084046 3.711442706277 1.062972839474 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 1.235260978081 -1.333069735982 2.915700024404 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 -2.484243600542 -4.521417446326 1.726132541562 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 -6.221271485130 -3.530998640689 -0.958675074748 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.612750723130 -3.264581504361 3.465205927681 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 3.329217476639 2.144702808115 -0.728147383797 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 3.355427838379 -2.546300432610 -2.308837153542 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 3.893315764633 -0.557339127329 -0.571489087381 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 0.364460260958 5.472939584264 0.017468628372 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.330189126633 0.015589977924 3.993376822918 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 341.5702082240 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) = -0.563385366155E-02 A.U. after 22 cycles NFock= 21 Conv=0.81D-08 -V/T= 0.9998 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 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= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=5.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.64D-05 Max=7.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.54D-07 Max=5.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.47D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.17D-08 Max=3.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.16626 -1.09721 -1.08075 -1.01350 -0.98702 Alpha occ. eigenvalues -- -0.90072 -0.84590 -0.77259 -0.75124 -0.71319 Alpha occ. eigenvalues -- -0.63173 -0.60924 -0.58888 -0.56883 -0.54555 Alpha occ. eigenvalues -- -0.53488 -0.52508 -0.51653 -0.51024 -0.49537 Alpha occ. eigenvalues -- -0.47747 -0.45449 -0.44369 -0.43274 -0.42619 Alpha occ. eigenvalues -- -0.39702 -0.37366 -0.34238 -0.30747 Alpha virt. eigenvalues -- -0.03164 -0.01303 0.02035 0.03172 0.04612 Alpha virt. eigenvalues -- 0.09411 0.10207 0.14408 0.14547 0.16310 Alpha virt. eigenvalues -- 0.17220 0.18250 0.18668 0.19447 0.20672 Alpha virt. eigenvalues -- 0.20896 0.21016 0.21518 0.21622 0.22474 Alpha virt. eigenvalues -- 0.22759 0.22913 0.23634 0.27698 0.28675 Alpha virt. eigenvalues -- 0.29259 0.29845 0.32863 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16626 -1.09721 -1.08075 -1.01350 -0.98702 1 1 C 1S 0.01493 0.26468 -0.18581 0.35934 0.19085 2 1PX 0.00846 0.08916 -0.05239 0.03456 0.05522 3 1PY -0.00066 -0.00718 0.00986 -0.05384 0.13074 4 1PZ 0.00493 0.06024 -0.03770 0.03890 -0.00213 5 2 C 1S 0.02386 0.29821 -0.17330 0.13148 0.38731 6 1PX 0.01039 0.03012 0.00711 -0.13708 0.02453 7 1PY -0.00814 -0.08835 0.06051 -0.10281 0.00954 8 1PZ 0.00675 0.04583 -0.01598 -0.05751 0.01439 9 3 C 1S 0.06907 0.38038 -0.12889 -0.28848 0.27170 10 1PX 0.02391 -0.00817 0.05707 -0.16788 -0.03672 11 1PY -0.01832 -0.05757 0.04051 -0.04396 0.19536 12 1PZ 0.00395 -0.00676 0.01628 -0.08256 -0.09219 13 4 C 1S 0.09402 0.37198 -0.14741 -0.25977 -0.32488 14 1PX 0.03266 -0.03314 0.05327 -0.14862 -0.03591 15 1PY 0.00739 0.04102 0.00785 -0.08354 0.18249 16 1PZ -0.00968 -0.04401 0.02988 -0.05734 -0.05838 17 5 C 1S 0.03518 0.29004 -0.18305 0.15741 -0.36383 18 1PX 0.01432 -0.00106 0.01877 -0.15042 -0.04800 19 1PY 0.01494 0.10276 -0.05391 0.00095 -0.01958 20 1PZ 0.00062 -0.03028 0.02722 -0.09483 -0.02406 21 6 C 1S 0.01703 0.26720 -0.19121 0.37617 -0.14292 22 1PX 0.00936 0.07580 -0.04546 0.01933 -0.08402 23 1PY 0.00503 0.06694 -0.04286 0.06396 0.08574 24 1PZ 0.00368 0.02970 -0.01725 -0.00511 -0.07903 25 7 H 1S 0.02588 0.08592 0.01758 -0.15724 0.09255 26 8 H 1S 0.00296 0.07479 -0.05614 0.13593 0.07707 27 9 H 1S 0.00679 0.09341 -0.05194 0.02919 0.17966 28 10 C 1S 0.04565 0.21143 -0.00315 -0.35558 0.30156 29 1PX 0.00104 -0.05123 0.04870 0.05225 -0.08456 30 1PY -0.03175 -0.08315 0.00217 0.08103 -0.01920 31 1PZ -0.00318 -0.01217 -0.00136 -0.01413 -0.04100 32 11 C 1S 0.09307 0.17717 -0.03219 -0.29079 -0.31584 33 1PX 0.00150 -0.07855 0.03967 0.06654 0.10000 34 1PY 0.01703 0.04109 0.01162 -0.05796 0.01996 35 1PZ -0.04379 -0.04701 0.01457 0.03798 0.04337 36 12 H 1S 0.01241 0.08743 -0.05622 0.04174 -0.16682 37 13 H 1S 0.00355 0.07629 -0.05849 0.14407 -0.05815 38 14 H 1S 0.03258 0.05476 -0.01802 -0.09816 -0.14297 39 15 O 1S 0.37602 0.21844 0.59679 0.16179 0.03336 40 1PX 0.01946 -0.01754 0.04006 0.06887 -0.02895 41 1PY -0.22584 -0.04569 -0.18006 -0.07313 0.02065 42 1PZ -0.00467 0.03573 0.03031 -0.03806 0.00542 43 16 O 1S 0.49631 -0.30153 -0.44120 -0.03477 0.06015 44 1PX 0.03764 -0.03101 -0.03370 0.00755 0.00887 45 1PY 0.22064 -0.07282 -0.07283 0.00920 0.01322 46 1PZ 0.16453 -0.06697 -0.09504 -0.01385 -0.00100 47 17 S 1S 0.62143 -0.04671 0.07697 0.04519 -0.00898 48 1PX -0.12799 -0.02293 -0.01181 0.03397 0.01566 49 1PY 0.00246 0.18776 0.39875 0.09015 -0.00049 50 1PZ -0.18574 0.11109 0.10732 -0.04530 -0.04681 51 1D 0 -0.01924 -0.01346 -0.03687 -0.01237 -0.00021 52 1D+1 0.01344 -0.00957 -0.00928 0.00400 0.00465 53 1D-1 0.05815 -0.03066 -0.04429 -0.00542 0.00790 54 1D+2 -0.07678 0.00337 -0.02919 -0.02069 -0.00408 55 1D-2 -0.00063 -0.01694 -0.03352 -0.00506 -0.00156 56 18 H 1S 0.01112 0.07169 -0.00128 -0.12628 0.14413 57 19 H 1S 0.04275 0.07244 0.00565 -0.13339 -0.10071 6 7 8 9 10 O O O O O Eigenvalues -- -0.90072 -0.84590 -0.77259 -0.75124 -0.71319 1 1 C 1S -0.24306 0.31712 0.09681 -0.16100 -0.19872 2 1PX -0.04638 -0.12287 -0.07392 0.04488 0.06779 3 1PY -0.20843 -0.13609 -0.22993 -0.04296 -0.10446 4 1PZ 0.03042 -0.04195 0.02107 0.04224 0.07682 5 2 C 1S -0.30432 -0.15839 -0.28329 0.08559 0.10701 6 1PX 0.12993 -0.15646 0.05624 0.13343 0.20065 7 1PY 0.05821 -0.03919 -0.16824 0.08520 0.08271 8 1PZ 0.06521 -0.09606 0.09003 0.06566 0.10990 9 3 C 1S 0.08578 -0.21455 0.23057 0.11555 0.17247 10 1PX 0.14610 0.17218 0.09091 -0.06731 -0.11814 11 1PY 0.13880 0.12665 -0.24905 0.10607 0.04564 12 1PZ 0.04534 0.06785 0.14041 -0.06792 -0.09655 13 4 C 1S -0.14720 -0.17015 0.18104 -0.17657 -0.13934 14 1PX -0.13982 0.22612 0.00350 0.04894 0.10423 15 1PY 0.02033 -0.01933 0.31586 0.05910 0.13422 16 1PZ -0.07901 0.13317 -0.07832 -0.01553 0.05091 17 5 C 1S 0.27468 -0.20239 -0.30327 -0.01086 -0.13319 18 1PX -0.16920 -0.11066 -0.02822 -0.14700 -0.19578 19 1PY -0.04888 -0.06639 0.17972 -0.07999 -0.05591 20 1PZ -0.09167 -0.05857 -0.06694 -0.07956 -0.10724 21 6 C 1S 0.31480 0.25961 0.11855 0.13210 0.20317 22 1PX 0.07185 -0.16520 -0.13570 0.00515 -0.05643 23 1PY -0.14349 0.06729 0.14128 -0.11839 -0.13087 24 1PZ 0.08958 -0.12870 -0.12758 0.03614 0.00337 25 7 H 1S 0.16433 0.18796 -0.07406 -0.09256 -0.17588 26 8 H 1S -0.11674 0.20047 0.05024 -0.11292 -0.16141 27 9 H 1S -0.12739 -0.05929 -0.24654 0.06236 0.05698 28 10 C 1S 0.37760 0.25950 -0.14794 -0.07249 -0.21581 29 1PX -0.00800 0.09665 -0.04877 -0.14745 -0.10931 30 1PY 0.00770 0.05694 -0.17843 -0.04240 -0.12073 31 1PZ -0.00082 0.05438 0.04642 -0.01289 -0.08650 32 11 C 1S -0.32283 0.33560 -0.16111 0.09350 0.24635 33 1PX 0.03296 0.08833 -0.05508 0.16097 0.11621 34 1PY 0.00052 0.01705 0.14609 -0.00084 -0.00153 35 1PZ 0.01255 0.05859 -0.07438 0.02637 0.13647 36 12 H 1S 0.11481 -0.07500 -0.25274 0.00862 -0.07030 37 13 H 1S 0.15824 0.17149 0.06703 0.10200 0.17246 38 14 H 1S -0.14343 0.16433 -0.17425 0.06806 0.15385 39 15 O 1S 0.06103 -0.04481 -0.07861 -0.43064 0.26397 40 1PX -0.05020 -0.05640 0.01559 0.08270 -0.01012 41 1PY 0.05199 0.04230 -0.06562 -0.27064 0.13549 42 1PZ 0.01916 0.06418 -0.01210 0.00542 -0.03952 43 16 O 1S 0.07288 -0.01177 -0.04347 -0.41450 0.28519 44 1PX 0.00563 -0.00884 0.00196 0.03714 -0.03812 45 1PY 0.00416 -0.00930 0.01952 0.13836 -0.13530 46 1PZ -0.01054 0.02118 0.00312 0.14369 -0.10947 47 17 S 1S -0.04701 0.02553 0.03619 0.43451 -0.28492 48 1PX 0.01260 -0.03202 -0.00409 0.01874 -0.02035 49 1PY -0.00225 -0.04133 0.01899 0.00860 -0.00114 50 1PZ -0.04963 0.07677 -0.01420 0.08665 -0.00091 51 1D 0 0.00010 0.00782 -0.00255 -0.00066 0.00126 52 1D+1 0.00495 -0.00544 0.00025 -0.00512 -0.00108 53 1D-1 0.00946 0.00365 -0.00150 -0.01415 -0.00246 54 1D+2 -0.00178 0.01134 0.00033 0.00503 -0.00565 55 1D-2 -0.00211 0.00091 -0.00252 -0.00096 0.00163 56 18 H 1S 0.17601 0.12938 -0.17517 -0.05325 -0.13711 57 19 H 1S -0.13068 0.21493 -0.06718 0.10215 0.18702 11 12 13 14 15 O O O O O Eigenvalues -- -0.63173 -0.60924 -0.58888 -0.56883 -0.54555 1 1 C 1S -0.04456 -0.02863 -0.19080 -0.02854 -0.00568 2 1PX 0.30381 0.03114 0.12883 -0.02451 -0.10933 3 1PY -0.01158 0.30308 -0.03334 0.02509 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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 0.06870 52 1D+1 0.00000 0.01871 53 1D-1 0.00000 0.00000 0.13567 54 1D+2 0.00000 0.00000 0.00000 0.17314 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.07392 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 0.85461 57 19 H 1S 0.00000 0.82899 Gross orbital populations: 1 1 1 C 1S 1.10526 2 1PX 1.06377 3 1PY 0.98882 4 1PZ 1.06190 5 2 C 1S 1.10780 6 1PX 0.95886 7 1PY 1.04429 8 1PZ 0.95483 9 3 C 1S 1.08661 10 1PX 1.01537 11 1PY 0.99724 12 1PZ 1.08309 13 4 C 1S 1.08807 14 1PX 0.89887 15 1PY 0.92858 16 1PZ 0.87906 17 5 C 1S 1.11242 18 1PX 1.01286 19 1PY 1.06976 20 1PZ 1.05431 21 6 C 1S 1.10797 22 1PX 0.99712 23 1PY 1.00500 24 1PZ 0.94304 25 7 H 1S 0.85403 26 8 H 1S 0.84650 27 9 H 1S 0.85920 28 10 C 1S 1.13900 29 1PX 0.90880 30 1PY 1.01663 31 1PZ 0.98939 32 11 C 1S 1.12770 33 1PX 1.09916 34 1PY 1.16876 35 1PZ 1.15166 36 12 H 1S 0.83865 37 13 H 1S 0.85889 38 14 H 1S 0.82718 39 15 O 1S 1.88586 40 1PX 1.61487 41 1PY 1.42412 42 1PZ 1.71284 43 16 O 1S 1.87485 44 1PX 1.64676 45 1PY 1.48314 46 1PZ 1.61028 47 17 S 1S 1.87614 48 1PX 0.84422 49 1PY 0.77473 50 1PZ 0.84800 51 1D 0 0.06870 52 1D+1 0.01871 53 1D-1 0.13567 54 1D+2 0.17314 55 1D-2 0.07392 56 18 H 1S 0.85461 57 19 H 1S 0.82899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.219755 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.065781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.182308 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.794585 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.249358 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.053128 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854033 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846499 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859205 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.053821 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.547286 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838646 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.858886 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.827177 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.637696 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.615023 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.813218 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854607 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 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 0.828988 Mulliken charges: 1 1 C -0.219755 2 C -0.065781 3 C -0.182308 4 C 0.205415 5 C -0.249358 6 C -0.053128 7 H 0.145967 8 H 0.153501 9 H 0.140795 10 C -0.053821 11 C -0.547286 12 H 0.161354 13 H 0.141114 14 H 0.172823 15 O -0.637696 16 O -0.615023 17 S 1.186782 18 H 0.145393 19 H 0.171012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066254 2 C 0.075014 3 C -0.182308 4 C 0.205415 5 C -0.088004 6 C 0.087986 10 C 0.237539 11 C -0.203450 15 O -0.637696 16 O -0.615023 17 S 1.186782 APT charges: 1 1 C -0.219755 2 C -0.065781 3 C -0.182308 4 C 0.205415 5 C -0.249358 6 C -0.053128 7 H 0.145967 8 H 0.153501 9 H 0.140795 10 C -0.053821 11 C -0.547286 12 H 0.161354 13 H 0.141114 14 H 0.172823 15 O -0.637696 16 O -0.615023 17 S 1.186782 18 H 0.145393 19 H 0.171012 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066254 2 C 0.075014 3 C -0.182308 4 C 0.205415 5 C -0.088004 6 C 0.087986 10 C 0.237539 11 C -0.203450 15 O -0.637696 16 O -0.615023 17 S 1.186782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0864 Y= 1.5869 Z= 2.3987 Tot= 2.8774 N-N= 3.415702082240D+02 E-N=-6.117340397822D+02 KE=-3.439804809070D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166259 -0.907541 2 O -1.097205 -1.065271 3 O -1.080749 -0.911216 4 O -1.013502 -1.012307 5 O -0.987018 -1.003747 6 O -0.900723 -0.909389 7 O -0.845901 -0.862381 8 O -0.772587 -0.777374 9 O -0.751237 -0.657358 10 O -0.713192 -0.687632 11 O -0.631727 -0.622880 12 O -0.609237 -0.580252 13 O -0.588883 -0.604436 14 O -0.568826 -0.462460 15 O -0.545555 -0.411313 16 O -0.534884 -0.435441 17 O -0.525077 -0.525991 18 O -0.516529 -0.458906 19 O -0.510236 -0.496696 20 O -0.495367 -0.485509 21 O -0.477475 -0.438625 22 O -0.454485 -0.431569 23 O -0.443687 -0.349695 24 O -0.432743 -0.429266 25 O -0.426190 -0.291105 26 O -0.397021 -0.377231 27 O -0.373660 -0.370355 28 O -0.342378 -0.294969 29 O -0.307467 -0.338108 30 V -0.031635 -0.293145 31 V -0.013030 -0.168529 32 V 0.020346 -0.131876 33 V 0.031718 -0.274589 34 V 0.046119 -0.202665 35 V 0.094113 -0.189048 36 V 0.102069 -0.086264 37 V 0.144076 -0.215030 38 V 0.145473 -0.209006 39 V 0.163101 -0.227489 40 V 0.172200 -0.197874 41 V 0.182497 -0.227878 42 V 0.186680 -0.201155 43 V 0.194472 -0.212580 44 V 0.206723 -0.229143 45 V 0.208956 -0.231902 46 V 0.210162 -0.257908 47 V 0.215184 -0.240489 48 V 0.216223 -0.243931 49 V 0.224739 -0.220578 50 V 0.227588 -0.215343 51 V 0.229129 -0.234815 52 V 0.236336 -0.246683 53 V 0.276982 -0.064504 54 V 0.286752 -0.120736 55 V 0.292594 -0.099140 56 V 0.298449 -0.102523 57 V 0.328625 -0.038301 Total kinetic energy from orbitals=-3.439804809070D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.272 3.863 123.131 16.537 1.867 54.829 Calling FoFJK, ICntrl= 100147 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 -0.000002873 0.000019483 -0.000005723 2 6 -0.000000351 -0.000010929 -0.000000304 3 6 0.000010666 0.000008890 0.000004855 4 6 0.000007784 -0.000007385 0.000005654 5 6 -0.000007153 0.000009305 -0.000009728 6 6 0.000008191 -0.000015857 0.000008014 7 1 0.000003916 0.000006893 0.000004100 8 1 -0.000002016 -0.000002424 0.000003468 9 1 0.000002613 0.000002362 -0.000001383 10 6 0.003643633 -0.001978538 -0.002260683 11 6 0.004405012 0.001276347 -0.005802817 12 1 0.000002089 -0.000002427 0.000001649 13 1 -0.000002665 0.000000181 -0.000001656 14 1 0.000004666 0.000010718 -0.000002698 15 8 -0.003656475 0.001975163 0.002246329 16 8 0.000002805 0.000008066 0.000007574 17 16 -0.004431179 -0.001296742 0.005797556 18 1 0.000007608 -0.000006981 0.000003886 19 1 0.000003730 0.000003876 0.000001907 ------------------------------------------------------------------- Cartesian Forces: Max 0.005802817 RMS 0.001645061 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017349975 RMS 0.003755513 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09336 0.00739 0.00875 0.00963 0.01130 Eigenvalues --- 0.01626 0.01691 0.02008 0.02271 0.02320 Eigenvalues --- 0.02504 0.02762 0.02988 0.03111 0.03325 Eigenvalues --- 0.03849 0.06522 0.07763 0.08206 0.08633 Eigenvalues --- 0.09749 0.10278 0.10862 0.10945 0.11159 Eigenvalues --- 0.11319 0.14053 0.14870 0.15066 0.16524 Eigenvalues --- 0.20139 0.21559 0.24526 0.26267 0.26435 Eigenvalues --- 0.26759 0.27144 0.27481 0.27951 0.28066 Eigenvalues --- 0.30846 0.40831 0.41577 0.43557 0.46761 Eigenvalues --- 0.49126 0.58893 0.63382 0.65638 0.70356 Eigenvalues --- 0.84521 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 R19 1 -0.65277 0.27650 -0.27247 -0.23637 0.22175 D30 R9 R14 R7 R6 1 0.21327 0.18124 -0.16294 0.14892 -0.13879 RFO step: Lambda0=2.831799471D-03 Lambda=-2.65248655D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03354987 RMS(Int)= 0.00078495 Iteration 2 RMS(Cart)= 0.00119889 RMS(Int)= 0.00029722 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00029722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56343 0.00036 0.00000 -0.00524 -0.00524 2.55820 R2 2.73059 0.00081 0.00000 0.00622 0.00621 2.73680 R3 2.05501 0.00000 0.00000 0.00066 0.00066 2.05566 R4 2.74755 -0.00044 0.00000 0.01049 0.01049 2.75804 R5 2.06030 0.00000 0.00000 0.00022 0.00022 2.06052 R6 2.74361 -0.00335 0.00000 0.01333 0.01333 2.75695 R7 2.60866 -0.00315 0.00000 -0.02132 -0.02132 2.58734 R8 2.75474 -0.00032 0.00000 0.00458 0.00458 2.75932 R9 2.60754 0.00061 0.00000 -0.00749 -0.00749 2.60005 R10 2.56309 0.00044 0.00000 -0.00390 -0.00391 2.55919 R11 2.05834 0.00000 0.00000 0.00071 0.00071 2.05905 R12 2.05996 0.00000 0.00000 0.00009 0.00009 2.06004 R13 2.05208 0.00006 0.00000 -0.00333 -0.00311 2.04897 R14 4.05909 -0.00160 0.00000 0.01652 0.01647 4.07556 R15 3.76056 -0.00868 0.00000 0.18367 0.18360 3.94415 R16 2.04908 -0.00001 0.00000 -0.00217 -0.00217 2.04691 R17 2.04333 -0.00001 0.00000 0.00300 0.00300 2.04633 R18 2.04429 0.00001 0.00000 0.00410 0.00410 2.04840 R19 2.76474 0.00068 0.00000 -0.01931 -0.01931 2.74543 R20 2.69512 -0.00001 0.00000 0.00091 0.00091 2.69603 A1 2.09630 0.00001 0.00000 0.00161 0.00161 2.09791 A2 2.12590 0.00000 0.00000 0.00143 0.00143 2.12732 A3 2.06097 -0.00001 0.00000 -0.00304 -0.00303 2.05793 A4 2.12148 -0.00126 0.00000 0.00230 0.00231 2.12379 A5 2.11567 0.00063 0.00000 0.00205 0.00205 2.11772 A6 2.04595 0.00062 0.00000 -0.00434 -0.00434 2.04161 A7 2.06640 0.00139 0.00000 -0.00546 -0.00546 2.06094 A8 2.10310 0.00680 0.00000 -0.00148 -0.00149 2.10161 A9 2.10570 -0.00843 0.00000 0.00754 0.00753 2.11323 A10 2.05304 0.00070 0.00000 -0.00056 -0.00056 2.05248 A11 2.12046 -0.00438 0.00000 0.00163 0.00163 2.12209 A12 2.10244 0.00340 0.00000 -0.00113 -0.00113 2.10131 A13 2.12032 -0.00099 0.00000 0.00196 0.00196 2.12228 A14 2.04537 0.00049 0.00000 -0.00245 -0.00244 2.04292 A15 2.11749 0.00050 0.00000 0.00048 0.00049 2.11798 A16 2.10807 0.00008 0.00000 0.00027 0.00026 2.10833 A17 2.05603 -0.00005 0.00000 -0.00210 -0.00210 2.05393 A18 2.11907 -0.00004 0.00000 0.00183 0.00183 2.12090 A19 2.15131 0.00173 0.00000 0.01596 0.01438 2.16569 A20 1.73805 -0.01735 0.00000 -0.03395 -0.03371 1.70434 A21 2.12484 0.00125 0.00000 0.00672 0.00599 2.13083 A22 1.98611 -0.00224 0.00000 -0.00578 -0.00697 1.97914 A23 1.70633 0.01228 0.00000 0.03200 0.03216 1.73848 A24 2.11500 0.00001 0.00000 0.00123 0.00123 2.11623 A25 2.14304 0.00000 0.00000 -0.00130 -0.00130 2.14174 A26 1.96373 0.00000 0.00000 -0.00116 -0.00116 1.96257 A27 1.99845 -0.00894 0.00000 -0.00484 -0.00377 1.99468 A28 2.13907 -0.01204 0.00000 -0.01461 -0.01539 2.12368 A29 2.27052 0.00000 0.00000 0.00322 0.00322 2.27374 D1 -0.02811 -0.00083 0.00000 0.00290 0.00290 -0.02521 D2 3.12783 -0.00006 0.00000 0.00133 0.00133 3.12916 D3 3.12163 -0.00068 0.00000 0.00254 0.00255 3.12417 D4 -0.00562 0.00009 0.00000 0.00097 0.00097 -0.00465 D5 -0.00273 -0.00063 0.00000 -0.00043 -0.00043 -0.00316 D6 -3.13852 0.00030 0.00000 -0.00064 -0.00064 -3.13917 D7 3.13101 -0.00077 0.00000 -0.00006 -0.00006 3.13095 D8 -0.00478 0.00016 0.00000 -0.00028 -0.00028 -0.00505 D9 0.04412 0.00210 0.00000 -0.00388 -0.00387 0.04025 D10 3.05113 -0.00060 0.00000 0.00173 0.00172 3.05284 D11 -3.11127 0.00136 0.00000 -0.00232 -0.00231 -3.11358 D12 -0.10426 -0.00133 0.00000 0.00329 0.00327 -0.10099 D13 -0.02948 -0.00189 0.00000 0.00222 0.00221 -0.02727 D14 2.98358 -0.00411 0.00000 0.00160 0.00159 2.98517 D15 -3.03627 -0.00041 0.00000 -0.00268 -0.00268 -3.03896 D16 -0.02322 -0.00263 0.00000 -0.00330 -0.00330 -0.02652 D17 2.79926 -0.00050 0.00000 0.08059 0.08067 2.87994 D18 -1.94987 -0.00777 0.00000 -0.02920 -0.02922 -1.97908 D19 -0.11026 -0.00423 0.00000 -0.01102 -0.01111 -0.12137 D20 -0.47997 -0.00247 0.00000 0.08530 0.08540 -0.39457 D21 1.05409 -0.00974 0.00000 -0.02449 -0.02449 1.02960 D22 2.89370 -0.00620 0.00000 -0.00631 -0.00639 2.88731 D23 0.00034 0.00047 0.00000 0.00032 0.00032 0.00065 D24 -3.13877 -0.00027 0.00000 -0.00077 -0.00077 -3.13954 D25 -3.01411 0.00326 0.00000 0.00072 0.00072 -3.01339 D26 0.12997 0.00253 0.00000 -0.00037 -0.00037 0.12960 D27 -3.03504 0.00125 0.00000 -0.02126 -0.02126 -3.05630 D28 0.50368 0.00125 0.00000 -0.01720 -0.01720 0.48647 D29 -0.02558 -0.00125 0.00000 -0.02185 -0.02185 -0.04743 D30 -2.77005 -0.00125 0.00000 -0.01779 -0.01779 -2.78785 D31 0.01651 0.00080 0.00000 -0.00120 -0.00120 0.01531 D32 -3.13110 -0.00016 0.00000 -0.00099 -0.00099 -3.13209 D33 -3.12767 0.00157 0.00000 -0.00007 -0.00007 -3.12774 D34 0.00791 0.00061 0.00000 0.00013 0.00013 0.00805 D35 -0.69040 0.00007 0.00000 0.00033 -0.00048 -0.69088 D36 -2.85744 -0.00003 0.00000 -0.00674 -0.00631 -2.86376 D37 2.32689 -0.00096 0.00000 0.01574 0.01523 2.34212 D38 1.74754 0.00096 0.00000 0.02622 0.02672 1.77426 Item Value Threshold Converged? Maximum Force 0.017350 0.000450 NO RMS Force 0.003756 0.000300 NO Maximum Displacement 0.123657 0.001800 NO RMS Displacement 0.034275 0.001200 NO Predicted change in Energy= 9.582332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765522 0.233987 -0.771286 2 6 0 -1.893628 1.226314 -0.475146 3 6 0 -0.733051 0.997254 0.379667 4 6 0 -0.500866 -0.355361 0.874595 5 6 0 -1.468833 -1.385278 0.507985 6 6 0 -2.545694 -1.104487 -0.263740 7 1 0 0.933521 1.979086 1.365931 8 1 0 -3.640249 0.404779 -1.394994 9 1 0 -2.034902 2.237921 -0.856753 10 6 0 0.188042 1.990523 0.578677 11 6 0 0.660359 -0.693282 1.530670 12 1 0 -1.287840 -2.391786 0.884036 13 1 0 -3.272259 -1.872531 -0.529429 14 1 0 0.861361 -1.715352 1.826615 15 8 0 1.793577 1.079933 -0.395647 16 8 0 1.770039 -1.412880 -1.177489 17 16 0 2.050943 -0.344756 -0.274376 18 1 0 0.152590 2.925797 0.033438 19 1 0 1.242956 0.023905 2.097418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353739 0.000000 3 C 2.457277 1.459491 0.000000 4 C 2.860930 2.502655 1.458915 0.000000 5 C 2.437202 2.822660 2.496859 1.460169 0.000000 6 C 1.448254 2.429509 2.849029 2.457299 1.354265 7 H 4.614757 3.456733 2.171214 2.783616 4.222123 8 H 1.087809 2.138158 3.457202 3.947730 3.397157 9 H 2.134681 1.090381 2.182385 3.475046 3.912865 10 C 3.692067 2.455180 1.369160 2.462790 3.761152 11 C 4.230306 3.772400 2.474735 1.375888 2.461342 12 H 3.437778 3.912160 3.470990 2.183218 1.089601 13 H 2.180068 3.392109 3.938236 3.457413 2.136817 14 H 4.868603 4.641279 3.463242 2.147459 2.697692 15 O 4.652108 3.690966 2.644200 2.989657 4.187737 16 O 4.842364 4.569583 3.807748 3.238272 3.651285 17 S 4.876494 4.250672 3.159017 2.798567 3.752813 18 H 4.050778 2.708120 2.150235 3.449717 4.630289 19 H 4.933710 4.231080 2.793328 2.163343 3.444691 6 7 8 9 10 6 C 0.000000 7 H 4.926377 0.000000 8 H 2.180750 5.569607 0.000000 9 H 3.432822 3.717372 2.495446 0.000000 10 C 4.214507 1.084269 4.589746 2.657657 0.000000 11 C 3.696995 2.691339 5.316058 4.642862 2.886552 12 H 2.134649 4.926579 4.306806 5.002263 4.634231 13 H 1.090127 6.009653 2.463891 4.305115 5.303278 14 H 4.043609 3.723749 5.927749 5.587233 3.967899 15 O 4.859873 2.156694 5.566057 4.026264 2.087156 16 O 4.422172 4.321364 5.711603 5.282878 4.143669 17 S 4.659011 3.056056 5.848697 4.868625 3.106707 18 H 4.859243 1.811533 4.773005 2.459824 1.083180 19 H 4.604586 2.110345 6.015621 4.936937 2.699445 11 12 13 14 15 11 C 0.000000 12 H 2.664306 0.000000 13 H 4.593486 2.491069 0.000000 14 H 1.082872 2.442352 4.760511 0.000000 15 O 2.852923 4.815137 5.864950 3.690677 0.000000 16 O 3.013858 3.815595 5.104511 3.153067 2.612652 17 S 2.305078 4.084081 5.543972 2.776294 1.452819 18 H 3.949337 5.574499 5.922023 5.025744 2.506823 19 H 1.083965 3.703077 5.557334 1.801100 2.762924 16 17 18 19 16 O 0.000000 17 S 1.426678 0.000000 18 H 4.786085 3.794075 0.000000 19 H 3.614856 2.532620 3.724230 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 -2.776051 0.153745 -0.761550 2 6 0 -1.929351 1.175923 -0.495354 3 6 0 -0.756658 0.998286 0.355147 4 6 0 -0.484039 -0.335685 0.879201 5 6 0 -1.426273 -1.399667 0.544193 6 6 0 -2.516076 -1.166135 -0.225108 7 1 0 0.889804 2.047521 1.305115 8 1 0 -3.659706 0.286259 -1.381971 9 1 0 -2.100962 2.174197 -0.899000 10 6 0 0.138476 2.020481 0.523825 11 6 0 0.690793 -0.626714 1.533524 12 1 0 -1.215138 -2.391898 0.941849 13 1 0 -3.223391 -1.959531 -0.467194 14 1 0 0.921760 -1.635816 1.851295 15 8 0 1.760962 1.131299 -0.442154 16 8 0 1.799567 -1.378729 -1.166186 17 16 0 2.057947 -0.282699 -0.290190 18 1 0 0.073511 2.941533 -0.042498 19 1 0 1.257816 0.118955 2.078908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6618736 0.8150860 0.6917226 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 341.4032465027 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:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_endo_attempt\DA_endo_PM6_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.015109 -0.001797 -0.009862 Ang= 2.08 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) = -0.542809769860E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171513 -0.000513149 0.000035707 2 6 0.000411957 0.000205683 0.000427786 3 6 -0.001374293 -0.001511859 -0.000399197 4 6 -0.001328420 0.000357220 -0.000387620 5 6 0.000390314 0.000174577 0.000318458 6 6 -0.000257734 0.000336369 -0.000266769 7 1 -0.000062693 -0.000052873 0.000360979 8 1 0.000016534 -0.000000356 -0.000011971 9 1 -0.000002974 -0.000005585 -0.000005430 10 6 0.002412057 -0.000009846 -0.000941771 11 6 0.001353609 0.000048215 -0.000405393 12 1 0.000000198 -0.000003894 -0.000014217 13 1 0.000008584 -0.000003731 -0.000000450 14 1 -0.000155125 -0.000056968 0.000234224 15 8 -0.000983041 0.002190729 0.000195965 16 8 -0.000031414 -0.000103285 -0.000147042 17 16 0.000219446 -0.001483245 0.000413336 18 1 -0.000200774 0.000400144 0.000179203 19 1 -0.000244717 0.000031853 0.000414203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412057 RMS 0.000665512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001611349 RMS 0.000333301 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08683 0.00739 0.00874 0.00955 0.01129 Eigenvalues --- 0.01636 0.01663 0.01999 0.02275 0.02320 Eigenvalues --- 0.02611 0.02761 0.02973 0.03105 0.03293 Eigenvalues --- 0.03847 0.06520 0.07766 0.08214 0.08612 Eigenvalues --- 0.09750 0.10278 0.10861 0.10945 0.11159 Eigenvalues --- 0.11319 0.14046 0.14870 0.15065 0.16523 Eigenvalues --- 0.20146 0.21474 0.24502 0.26267 0.26434 Eigenvalues --- 0.26759 0.27138 0.27481 0.27950 0.28066 Eigenvalues --- 0.30883 0.40830 0.41582 0.43562 0.46768 Eigenvalues --- 0.49201 0.58994 0.63382 0.65642 0.70355 Eigenvalues --- 0.84694 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.64513 0.28739 -0.27166 -0.23212 0.21992 R19 R9 R14 R7 A29 1 0.21472 0.17967 -0.16674 0.14180 -0.13953 RFO step: Lambda0=4.666100227D-05 Lambda=-3.49965535D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00689589 RMS(Int)= 0.00002695 Iteration 2 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55820 0.00032 0.00000 -0.00006 -0.00006 2.55814 R2 2.73680 -0.00030 0.00000 0.00044 0.00044 2.73724 R3 2.05566 -0.00001 0.00000 -0.00003 -0.00003 2.05563 R4 2.75804 -0.00037 0.00000 -0.00018 -0.00018 2.75786 R5 2.06052 0.00000 0.00000 -0.00004 -0.00004 2.06049 R6 2.75695 -0.00060 0.00000 0.00168 0.00168 2.75863 R7 2.58734 0.00160 0.00000 -0.00029 -0.00029 2.58705 R8 2.75932 -0.00032 0.00000 0.00051 0.00051 2.75983 R9 2.60005 0.00092 0.00000 -0.00238 -0.00238 2.59767 R10 2.55919 0.00027 0.00000 -0.00025 -0.00025 2.55894 R11 2.05905 0.00000 0.00000 -0.00005 -0.00005 2.05900 R12 2.06004 0.00000 0.00000 -0.00002 -0.00002 2.06002 R13 2.04897 0.00022 0.00000 0.00080 0.00080 2.04977 R14 4.07556 -0.00011 0.00000 0.00320 0.00320 4.07876 R15 3.94415 -0.00097 0.00000 0.01256 0.01257 3.95672 R16 2.04691 0.00026 0.00000 0.00023 0.00023 2.04714 R17 2.04633 0.00009 0.00000 -0.00027 -0.00027 2.04606 R18 2.04840 0.00011 0.00000 -0.00042 -0.00042 2.04797 R19 2.74543 0.00161 0.00000 -0.00058 -0.00058 2.74485 R20 2.69603 0.00018 0.00000 -0.00132 -0.00132 2.69471 A1 2.09791 -0.00007 0.00000 0.00022 0.00022 2.09813 A2 2.12732 0.00003 0.00000 -0.00002 -0.00002 2.12731 A3 2.05793 0.00004 0.00000 -0.00020 -0.00020 2.05773 A4 2.12379 -0.00007 0.00000 -0.00021 -0.00021 2.12358 A5 2.11772 0.00003 0.00000 0.00020 0.00020 2.11793 A6 2.04161 0.00004 0.00000 0.00001 0.00001 2.04163 A7 2.06094 0.00014 0.00000 0.00030 0.00030 2.06124 A8 2.10161 0.00028 0.00000 0.00156 0.00156 2.10317 A9 2.11323 -0.00041 0.00000 -0.00131 -0.00132 2.11192 A10 2.05248 0.00013 0.00000 -0.00042 -0.00042 2.05206 A11 2.12209 -0.00037 0.00000 -0.00038 -0.00039 2.12170 A12 2.10131 0.00025 0.00000 0.00116 0.00116 2.10247 A13 2.12228 -0.00007 0.00000 -0.00008 -0.00008 2.12221 A14 2.04292 0.00004 0.00000 -0.00008 -0.00008 2.04284 A15 2.11798 0.00003 0.00000 0.00016 0.00016 2.11814 A16 2.10833 -0.00006 0.00000 0.00030 0.00030 2.10864 A17 2.05393 0.00004 0.00000 -0.00026 -0.00026 2.05367 A18 2.12090 0.00002 0.00000 -0.00004 -0.00004 2.12087 A19 2.16569 -0.00024 0.00000 -0.00232 -0.00232 2.16337 A20 1.70434 0.00008 0.00000 0.00225 0.00225 1.70659 A21 2.13083 0.00012 0.00000 0.00252 0.00251 2.13334 A22 1.97914 0.00004 0.00000 -0.00070 -0.00070 1.97844 A23 1.73848 0.00006 0.00000 0.00477 0.00476 1.74324 A24 2.11623 -0.00009 0.00000 0.00116 0.00116 2.11739 A25 2.14174 -0.00015 0.00000 0.00120 0.00119 2.14294 A26 1.96257 0.00003 0.00000 0.00015 0.00014 1.96271 A27 1.99468 -0.00024 0.00000 -0.00758 -0.00758 1.98710 A28 2.12368 -0.00018 0.00000 -0.00459 -0.00460 2.11908 A29 2.27374 -0.00011 0.00000 0.00238 0.00238 2.27612 D1 -0.02521 0.00002 0.00000 0.00143 0.00143 -0.02378 D2 3.12916 -0.00002 0.00000 0.00023 0.00023 3.12939 D3 3.12417 0.00004 0.00000 0.00135 0.00135 3.12553 D4 -0.00465 0.00000 0.00000 0.00016 0.00016 -0.00449 D5 -0.00316 0.00002 0.00000 0.00093 0.00093 -0.00223 D6 -3.13917 0.00001 0.00000 0.00057 0.00057 -3.13859 D7 3.13095 0.00001 0.00000 0.00100 0.00100 3.13195 D8 -0.00505 -0.00001 0.00000 0.00065 0.00065 -0.00441 D9 0.04025 -0.00006 0.00000 -0.00402 -0.00403 0.03623 D10 3.05284 -0.00002 0.00000 0.00066 0.00066 3.05351 D11 -3.11358 -0.00003 0.00000 -0.00288 -0.00288 -3.11646 D12 -0.10099 0.00001 0.00000 0.00181 0.00181 -0.09918 D13 -0.02727 0.00007 0.00000 0.00423 0.00423 -0.02304 D14 2.98517 0.00012 0.00000 0.00744 0.00744 2.99261 D15 -3.03896 -0.00003 0.00000 -0.00071 -0.00071 -3.03966 D16 -0.02652 0.00003 0.00000 0.00250 0.00250 -0.02402 D17 2.87994 -0.00035 0.00000 0.00740 0.00740 2.88734 D18 -1.97908 0.00011 0.00000 0.00386 0.00386 -1.97523 D19 -0.12137 0.00028 0.00000 0.01208 0.01208 -0.10928 D20 -0.39457 -0.00026 0.00000 0.01236 0.01236 -0.38221 D21 1.02960 0.00020 0.00000 0.00882 0.00881 1.03841 D22 2.88731 0.00037 0.00000 0.01704 0.01704 2.90435 D23 0.00065 -0.00003 0.00000 -0.00209 -0.00209 -0.00143 D24 -3.13954 -0.00002 0.00000 -0.00205 -0.00205 3.14159 D25 -3.01339 -0.00004 0.00000 -0.00515 -0.00515 -3.01854 D26 0.12960 -0.00003 0.00000 -0.00511 -0.00511 0.12449 D27 -3.05630 -0.00026 0.00000 -0.00329 -0.00328 -3.05959 D28 0.48647 0.00038 0.00000 -0.01104 -0.01105 0.47542 D29 -0.04743 -0.00021 0.00000 -0.00010 -0.00010 -0.04753 D30 -2.78785 0.00043 0.00000 -0.00786 -0.00786 -2.79571 D31 0.01531 -0.00002 0.00000 -0.00054 -0.00054 0.01477 D32 -3.13209 0.00000 0.00000 -0.00018 -0.00018 -3.13227 D33 -3.12774 -0.00002 0.00000 -0.00058 -0.00058 -3.12832 D34 0.00805 -0.00001 0.00000 -0.00022 -0.00022 0.00783 D35 -0.69088 0.00014 0.00000 -0.00583 -0.00582 -0.69671 D36 -2.86376 -0.00004 0.00000 -0.01049 -0.01050 -2.87425 D37 2.34212 0.00005 0.00000 0.00161 0.00161 2.34373 D38 1.77426 0.00000 0.00000 0.00516 0.00516 1.77942 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.024240 0.001800 NO RMS Displacement 0.006899 0.001200 NO Predicted change in Energy= 5.826119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766250 0.233748 -0.771415 2 6 0 -1.894231 1.225984 -0.475475 3 6 0 -0.732825 0.996203 0.377857 4 6 0 -0.502467 -0.356490 0.876042 5 6 0 -1.470815 -1.386212 0.508811 6 6 0 -2.546798 -1.104992 -0.263749 7 1 0 0.938544 1.969019 1.362531 8 1 0 -3.641007 0.404594 -1.395033 9 1 0 -2.035325 2.237652 -0.856934 10 6 0 0.189075 1.988156 0.578638 11 6 0 0.654628 -0.692240 1.537867 12 1 0 -1.290547 -2.392668 0.885269 13 1 0 -3.273446 -1.872741 -0.530009 14 1 0 0.854609 -1.712710 1.839443 15 8 0 1.799006 1.082690 -0.407402 16 8 0 1.780661 -1.412149 -1.184671 17 16 0 2.057863 -0.341297 -0.284756 18 1 0 0.149992 2.929935 0.044725 19 1 0 1.239875 0.027306 2.098432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353709 0.000000 3 C 2.457026 1.459397 0.000000 4 C 2.861330 2.503563 1.459805 0.000000 5 C 2.437499 2.823414 2.497534 1.460440 0.000000 6 C 1.448486 2.429840 2.849066 2.457370 1.354132 7 H 4.614150 3.457598 2.170122 2.778700 4.217988 8 H 1.087790 2.138105 3.456973 3.948096 3.397255 9 H 2.134758 1.090363 2.182295 3.475979 3.913607 10 C 3.692496 2.456059 1.369008 2.462527 3.761179 11 C 4.229969 3.772243 2.474164 1.374630 2.461313 12 H 3.438075 3.912889 3.471738 2.183386 1.089574 13 H 2.180097 3.392242 3.938250 3.457503 2.136665 14 H 4.869897 4.642293 3.463291 2.146888 2.699033 15 O 4.657764 3.696643 2.652222 3.002539 4.198410 16 O 4.853263 4.579033 3.815661 3.251712 3.666150 17 S 4.882579 4.255795 3.164791 2.811222 3.764726 18 H 4.054623 2.711624 2.151665 3.452155 4.633736 19 H 4.932309 4.229001 2.791180 2.162704 3.445688 6 7 8 9 10 6 C 0.000000 7 H 4.923610 0.000000 8 H 2.180813 5.569907 0.000000 9 H 3.433183 3.720495 2.495569 0.000000 10 C 4.214520 1.084692 4.590487 2.659149 0.000000 11 C 3.696662 2.682099 5.315771 4.642757 2.884681 12 H 2.134600 4.921477 4.306868 5.002982 4.634103 13 H 1.090115 6.006804 2.463660 4.305247 5.303270 14 H 4.045034 3.713437 5.929196 5.588159 3.965976 15 O 4.867504 2.158388 5.570365 4.029654 2.093806 16 O 4.435013 4.316213 5.721826 5.290577 4.147828 17 S 4.667609 3.050244 5.853732 4.871607 3.108725 18 H 4.862969 1.811570 4.777229 2.463302 1.083300 19 H 4.604442 2.098238 6.014121 4.934243 2.694232 11 12 13 14 15 11 C 0.000000 12 H 2.664778 0.000000 13 H 4.593415 2.491029 0.000000 14 H 1.082727 2.444276 4.762431 0.000000 15 O 2.871245 4.826431 5.871914 3.708700 0.000000 16 O 3.032892 3.831239 5.117102 3.176976 2.613179 17 S 2.326840 4.097429 5.552326 2.800145 1.452510 18 H 3.950226 5.577792 5.925871 5.027091 2.517137 19 H 1.083741 3.705546 5.557783 1.800878 2.775908 16 17 18 19 16 O 0.000000 17 S 1.425978 0.000000 18 H 4.798353 3.801248 0.000000 19 H 3.625361 2.546479 3.718980 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 -2.775705 0.156874 -0.768488 2 6 0 -1.928690 1.177724 -0.498383 3 6 0 -0.758389 0.997131 0.354625 4 6 0 -0.490939 -0.337757 0.881480 5 6 0 -1.433552 -1.400152 0.541358 6 6 0 -2.519485 -1.164143 -0.232413 7 1 0 0.890878 2.034582 1.310156 8 1 0 -3.657029 0.291096 -1.391818 9 1 0 -2.097569 2.176689 -0.901421 10 6 0 0.138128 2.016885 0.529379 11 6 0 0.677068 -0.628613 1.545385 12 1 0 -1.225667 -2.393002 0.939107 13 1 0 -3.226914 -1.956206 -0.478443 14 1 0 0.904734 -1.636615 1.868491 15 8 0 1.767263 1.131892 -0.443621 16 8 0 1.810902 -1.379190 -1.165609 17 16 0 2.063602 -0.281828 -0.290765 18 1 0 0.072454 2.945272 -0.024988 19 1 0 1.245543 0.118126 2.087337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6578077 0.8113275 0.6899610 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 341.1300039345 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:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_endo_attempt\DA_endo_PM6_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000575 0.001245 0.000285 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540998939903E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019559 -0.000094790 0.000011044 2 6 0.000067406 0.000027505 0.000093685 3 6 -0.000219419 -0.000158477 -0.000077490 4 6 -0.000109886 0.000056318 -0.000150715 5 6 0.000068595 0.000019558 0.000045913 6 6 -0.000049187 0.000062419 -0.000042485 7 1 -0.000047018 0.000014703 0.000051683 8 1 0.000001496 0.000000322 -0.000002393 9 1 -0.000000432 -0.000001249 -0.000000847 10 6 0.000483936 0.000028897 -0.000104409 11 6 0.000303508 0.000066903 -0.000183013 12 1 0.000001623 0.000000248 -0.000002238 13 1 0.000002122 -0.000000004 -0.000001252 14 1 0.000042091 0.000040420 -0.000074571 15 8 -0.000235336 0.000208880 0.000136641 16 8 -0.000000753 0.000004996 0.000023291 17 16 -0.000217502 -0.000240512 0.000338429 18 1 -0.000069772 0.000000674 -0.000024285 19 1 -0.000001911 -0.000036812 -0.000036988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483936 RMS 0.000125120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001110868 RMS 0.000246519 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05932 0.00211 0.00794 0.00894 0.01125 Eigenvalues --- 0.01461 0.01650 0.01975 0.02272 0.02297 Eigenvalues --- 0.02635 0.02755 0.02832 0.03054 0.03255 Eigenvalues --- 0.03846 0.06424 0.07805 0.08270 0.08609 Eigenvalues --- 0.09783 0.10275 0.10861 0.10945 0.11159 Eigenvalues --- 0.11319 0.14022 0.14870 0.15068 0.16523 Eigenvalues --- 0.20141 0.21581 0.24492 0.26266 0.26433 Eigenvalues --- 0.26758 0.27133 0.27481 0.27953 0.28066 Eigenvalues --- 0.30830 0.40833 0.41596 0.43550 0.46755 Eigenvalues --- 0.49263 0.59252 0.63382 0.65642 0.70365 Eigenvalues --- 0.85269 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.67784 0.27810 -0.24496 -0.22534 0.21617 R19 R14 R9 A29 D29 1 0.20558 -0.18181 0.16465 -0.14526 -0.14354 RFO step: Lambda0=1.651392439D-05 Lambda=-2.21748421D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01218780 RMS(Int)= 0.00007047 Iteration 2 RMS(Cart)= 0.00008676 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55814 0.00007 0.00000 0.00001 0.00001 2.55815 R2 2.73724 -0.00001 0.00000 -0.00006 -0.00006 2.73718 R3 2.05563 0.00000 0.00000 0.00011 0.00011 2.05574 R4 2.75786 -0.00010 0.00000 0.00002 0.00002 2.75788 R5 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R6 2.75863 -0.00029 0.00000 0.00049 0.00049 2.75912 R7 2.58705 0.00002 0.00000 -0.00072 -0.00072 2.58633 R8 2.75983 -0.00007 0.00000 -0.00049 -0.00049 2.75934 R9 2.59767 0.00013 0.00000 0.00079 0.00079 2.59847 R10 2.55894 0.00006 0.00000 0.00016 0.00016 2.55910 R11 2.05900 0.00000 0.00000 0.00011 0.00011 2.05911 R12 2.06002 0.00000 0.00000 0.00003 0.00003 2.06005 R13 2.04977 0.00000 0.00000 0.00000 0.00001 2.04978 R14 4.07876 -0.00007 0.00000 -0.00066 -0.00066 4.07810 R15 3.95672 -0.00049 0.00000 0.02318 0.02318 3.97990 R16 2.04714 0.00002 0.00000 -0.00041 -0.00041 2.04673 R17 2.04606 -0.00005 0.00000 0.00010 0.00010 2.04616 R18 2.04797 -0.00004 0.00000 0.00035 0.00035 2.04833 R19 2.74485 0.00022 0.00000 0.00028 0.00028 2.74512 R20 2.69471 -0.00002 0.00000 0.00053 0.00053 2.69523 A1 2.09813 0.00000 0.00000 0.00022 0.00022 2.09835 A2 2.12731 0.00000 0.00000 -0.00013 -0.00013 2.12718 A3 2.05773 0.00000 0.00000 -0.00010 -0.00010 2.05763 A4 2.12358 -0.00008 0.00000 -0.00015 -0.00015 2.12343 A5 2.11793 0.00004 0.00000 0.00019 0.00019 2.11811 A6 2.04163 0.00004 0.00000 -0.00003 -0.00003 2.04160 A7 2.06124 0.00009 0.00000 -0.00005 -0.00007 2.06118 A8 2.10317 0.00045 0.00000 0.00133 0.00134 2.10450 A9 2.11192 -0.00056 0.00000 -0.00079 -0.00079 2.11113 A10 2.05206 0.00007 0.00000 0.00028 0.00028 2.05233 A11 2.12170 -0.00030 0.00000 -0.00040 -0.00040 2.12131 A12 2.10247 0.00021 0.00000 0.00017 0.00018 2.10265 A13 2.12221 -0.00007 0.00000 -0.00017 -0.00017 2.12203 A14 2.04284 0.00003 0.00000 0.00024 0.00024 2.04309 A15 2.11814 0.00004 0.00000 -0.00007 -0.00007 2.11807 A16 2.10864 -0.00001 0.00000 0.00004 0.00003 2.10867 A17 2.05367 0.00001 0.00000 0.00002 0.00002 2.05370 A18 2.12087 0.00000 0.00000 -0.00006 -0.00006 2.12080 A19 2.16337 0.00011 0.00000 0.00050 0.00048 2.16385 A20 1.70659 -0.00111 0.00000 -0.00746 -0.00746 1.69913 A21 2.13334 0.00001 0.00000 0.00082 0.00083 2.13417 A22 1.97844 -0.00010 0.00000 -0.00089 -0.00089 1.97755 A23 1.74324 0.00087 0.00000 0.01544 0.01544 1.75868 A24 2.11739 0.00002 0.00000 0.00015 0.00015 2.11753 A25 2.14294 0.00002 0.00000 -0.00051 -0.00051 2.14242 A26 1.96271 -0.00001 0.00000 0.00012 0.00012 1.96283 A27 1.98710 -0.00051 0.00000 -0.01154 -0.01149 1.97561 A28 2.11908 -0.00071 0.00000 -0.00526 -0.00530 2.11378 A29 2.27612 0.00003 0.00000 -0.00021 -0.00021 2.27591 D1 -0.02378 -0.00005 0.00000 0.00077 0.00077 -0.02301 D2 3.12939 -0.00001 0.00000 -0.00046 -0.00045 3.12894 D3 3.12553 -0.00004 0.00000 0.00118 0.00118 3.12670 D4 -0.00449 0.00000 0.00000 -0.00005 -0.00005 -0.00454 D5 -0.00223 -0.00004 0.00000 0.00245 0.00245 0.00022 D6 -3.13859 0.00002 0.00000 0.00342 0.00342 -3.13517 D7 3.13195 -0.00005 0.00000 0.00206 0.00206 3.13401 D8 -0.00441 0.00001 0.00000 0.00303 0.00303 -0.00138 D9 0.03623 0.00013 0.00000 -0.00695 -0.00695 0.02928 D10 3.05351 -0.00005 0.00000 -0.00262 -0.00261 3.05090 D11 -3.11646 0.00009 0.00000 -0.00578 -0.00578 -3.12223 D12 -0.09918 -0.00009 0.00000 -0.00144 -0.00144 -0.10062 D13 -0.02304 -0.00012 0.00000 0.00973 0.00973 -0.01331 D14 2.99261 -0.00027 0.00000 0.01028 0.01028 3.00289 D15 -3.03966 -0.00001 0.00000 0.00521 0.00522 -3.03445 D16 -0.02402 -0.00016 0.00000 0.00576 0.00577 -0.01825 D17 2.88734 -0.00006 0.00000 0.01206 0.01206 2.89940 D18 -1.97523 -0.00057 0.00000 -0.00574 -0.00573 -1.98096 D19 -0.10928 -0.00027 0.00000 0.00828 0.00828 -0.10100 D20 -0.38221 -0.00019 0.00000 0.01658 0.01658 -0.36563 D21 1.03841 -0.00070 0.00000 -0.00122 -0.00121 1.03720 D22 2.90435 -0.00041 0.00000 0.01280 0.01280 2.91715 D23 -0.00143 0.00003 0.00000 -0.00693 -0.00693 -0.00837 D24 3.14159 -0.00002 0.00000 -0.00837 -0.00837 3.13322 D25 -3.01854 0.00021 0.00000 -0.00743 -0.00743 -3.02597 D26 0.12449 0.00017 0.00000 -0.00888 -0.00887 0.11562 D27 -3.05959 0.00015 0.00000 -0.00557 -0.00556 -3.06515 D28 0.47542 0.00006 0.00000 -0.00482 -0.00482 0.47060 D29 -0.04753 -0.00001 0.00000 -0.00499 -0.00499 -0.05253 D30 -2.79571 -0.00010 0.00000 -0.00425 -0.00425 -2.79996 D31 0.01477 0.00005 0.00000 0.00080 0.00080 0.01556 D32 -3.13227 -0.00001 0.00000 -0.00021 -0.00021 -3.13248 D33 -3.12832 0.00010 0.00000 0.00230 0.00230 -3.12602 D34 0.00783 0.00004 0.00000 0.00130 0.00130 0.00913 D35 -0.69671 -0.00007 0.00000 -0.01780 -0.01783 -0.71453 D36 -2.87425 0.00001 0.00000 -0.02082 -0.02081 -2.89506 D37 2.34373 -0.00006 0.00000 0.01511 0.01511 2.35884 D38 1.77942 0.00004 0.00000 0.02084 0.02085 1.80027 Item Value Threshold Converged? Maximum Force 0.001111 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.045250 0.001800 NO RMS Displacement 0.012185 0.001200 NO Predicted change in Energy=-2.872832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769995 0.236494 -0.767892 2 6 0 -1.900373 1.230299 -0.470145 3 6 0 -0.733976 0.999634 0.376129 4 6 0 -0.501097 -0.353712 0.872116 5 6 0 -1.464864 -1.385571 0.499888 6 6 0 -2.543673 -1.104310 -0.268853 7 1 0 0.947757 1.964924 1.350349 8 1 0 -3.647881 0.407627 -1.387121 9 1 0 -2.046456 2.243522 -0.845558 10 6 0 0.187475 1.991429 0.577151 11 6 0 0.655199 -0.686937 1.537477 12 1 0 -1.278380 -2.394027 0.868049 13 1 0 -3.266991 -1.873832 -0.539105 14 1 0 0.855507 -1.706476 1.842157 15 8 0 1.797398 1.069725 -0.419920 16 8 0 1.786564 -1.436094 -1.162078 17 16 0 2.055136 -0.352468 -0.274482 18 1 0 0.141159 2.938667 0.054028 19 1 0 1.238035 0.034892 2.097981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353715 0.000000 3 C 2.456937 1.459407 0.000000 4 C 2.861095 2.503744 1.460062 0.000000 5 C 2.437565 2.823723 2.497742 1.460182 0.000000 6 C 1.448453 2.429970 2.849138 2.457097 1.354215 7 H 4.614769 3.459150 2.170050 2.775601 4.215429 8 H 1.087849 2.138087 3.456930 3.947916 3.397341 9 H 2.134877 1.090365 2.182288 3.476229 3.913922 10 C 3.692636 2.456676 1.368626 2.461874 3.760362 11 C 4.230768 3.773233 2.474481 1.375051 2.461574 12 H 3.438147 3.913231 3.472074 2.183362 1.089634 13 H 2.180097 3.392349 3.938353 3.457236 2.136719 14 H 4.871524 4.643950 3.463918 2.147399 2.699776 15 O 4.655795 3.701597 2.654517 2.996432 4.185317 16 O 4.869821 4.602384 3.827790 3.246981 3.651913 17 S 4.885920 4.264914 3.167116 2.801609 3.749314 18 H 4.056120 2.713141 2.151618 3.452756 4.634343 19 H 4.931345 4.227751 2.790041 2.162947 3.446343 6 7 8 9 10 6 C 0.000000 7 H 4.922611 0.000000 8 H 2.180769 5.571248 0.000000 9 H 3.433335 3.723565 2.495668 0.000000 10 C 4.214082 1.084697 4.590941 2.660470 0.000000 11 C 3.697271 2.674504 5.316751 4.643855 2.883511 12 H 2.134686 4.918206 4.306924 5.003324 4.633095 13 H 1.090133 6.005846 2.463588 4.305371 5.302792 14 H 4.046405 3.705342 5.931119 5.589963 3.964972 15 O 4.857380 2.158038 5.570001 4.041557 2.106072 16 O 4.433834 4.310779 5.743095 5.322763 4.162922 17 S 4.659865 3.039189 5.860044 4.887571 3.115652 18 H 4.863974 1.810863 4.779110 2.465389 1.083081 19 H 4.604454 2.090033 6.013072 4.932580 2.691586 11 12 13 14 15 11 C 0.000000 12 H 2.664773 0.000000 13 H 4.593962 2.491036 0.000000 14 H 1.082780 2.444399 4.763760 0.000000 15 O 2.867382 4.807998 5.858905 3.702896 0.000000 16 O 3.021395 3.799070 5.110590 3.156802 2.613435 17 S 2.314064 4.072551 5.541626 2.784350 1.452657 18 H 3.950932 5.578113 5.926841 5.028424 2.541791 19 H 1.083928 3.707388 5.558121 1.801148 2.779134 16 17 18 19 16 O 0.000000 17 S 1.426256 0.000000 18 H 4.829577 3.821361 0.000000 19 H 3.618379 2.538952 3.716556 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 -2.782655 0.138178 -0.759940 2 6 0 -1.945718 1.168218 -0.493297 3 6 0 -0.766749 0.998782 0.350025 4 6 0 -0.484494 -0.332953 0.877849 5 6 0 -1.414689 -1.406092 0.538376 6 6 0 -2.507364 -1.181171 -0.229330 7 1 0 0.887081 2.045010 1.287770 8 1 0 -3.669806 0.263675 -1.376892 9 1 0 -2.128812 2.166120 -0.892749 10 6 0 0.121440 2.026149 0.519652 11 6 0 0.686744 -0.609745 1.542945 12 1 0 -1.191428 -2.398037 0.930168 13 1 0 -3.205596 -1.981451 -0.475124 14 1 0 0.923797 -1.613887 1.871454 15 8 0 1.755628 1.135108 -0.465750 16 8 0 1.825935 -1.387476 -1.145214 17 16 0 2.062859 -0.273368 -0.286822 18 1 0 0.039375 2.957818 -0.026536 19 1 0 1.248058 0.145386 2.081093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6594014 0.8126658 0.6888613 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 341.1515814065 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:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_endo_attempt\DA_endo_PM6_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003126 -0.000573 -0.003197 Ang= 0.52 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) = -0.539140260832E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000260 0.000088770 0.000014115 2 6 -0.000060459 0.000005150 -0.000034975 3 6 0.000011797 0.000160159 0.000346691 4 6 0.000027529 -0.000067777 -0.000033767 5 6 -0.000066712 -0.000016406 0.000000917 6 6 0.000075389 -0.000058333 -0.000012947 7 1 -0.000134380 0.000129085 0.000077299 8 1 0.000001427 0.000003091 0.000003597 9 1 0.000004052 -0.000003864 -0.000012179 10 6 0.000013513 -0.000162531 -0.000046096 11 6 -0.000064822 0.000000518 -0.000075680 12 1 -0.000037043 0.000011327 0.000055468 13 1 -0.000008356 0.000000785 0.000016621 14 1 -0.000038653 -0.000070758 0.000044940 15 8 -0.000082237 -0.000135276 0.000319312 16 8 -0.000079920 -0.000021396 -0.000033841 17 16 0.000472252 0.000256911 -0.000580343 18 1 0.000101602 -0.000123299 -0.000296348 19 1 -0.000134718 0.000003843 0.000247216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580343 RMS 0.000146652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001390061 RMS 0.000302664 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07974 0.00604 0.00843 0.00913 0.01129 Eigenvalues --- 0.01637 0.01680 0.02011 0.02280 0.02310 Eigenvalues --- 0.02591 0.02761 0.02950 0.03065 0.03304 Eigenvalues --- 0.03847 0.06469 0.07921 0.08293 0.08605 Eigenvalues --- 0.09792 0.10277 0.10862 0.10945 0.11159 Eigenvalues --- 0.11319 0.14053 0.14871 0.15076 0.16522 Eigenvalues --- 0.20156 0.22472 0.24648 0.26267 0.26434 Eigenvalues --- 0.26767 0.27136 0.27482 0.27985 0.28067 Eigenvalues --- 0.30866 0.40853 0.41619 0.43583 0.46806 Eigenvalues --- 0.49317 0.59529 0.63382 0.65651 0.70384 Eigenvalues --- 0.85841 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 R19 1 -0.69646 -0.27013 0.24773 -0.24220 0.21063 D30 R9 R14 R7 R6 1 0.18928 0.16733 -0.16352 0.13866 -0.13125 RFO step: Lambda0=7.066439539D-06 Lambda=-4.27274241D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00893976 RMS(Int)= 0.00004814 Iteration 2 RMS(Cart)= 0.00007479 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55815 -0.00007 0.00000 -0.00021 -0.00021 2.55794 R2 2.73718 -0.00001 0.00000 0.00026 0.00026 2.73744 R3 2.05574 0.00000 0.00000 -0.00007 -0.00007 2.05567 R4 2.75788 0.00008 0.00000 0.00040 0.00040 2.75828 R5 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R6 2.75912 0.00023 0.00000 0.00023 0.00023 2.75935 R7 2.58633 0.00007 0.00000 -0.00011 -0.00011 2.58621 R8 2.75934 0.00005 0.00000 0.00067 0.00067 2.76001 R9 2.59847 -0.00008 0.00000 -0.00113 -0.00113 2.59734 R10 2.55910 -0.00007 0.00000 -0.00030 -0.00030 2.55879 R11 2.05911 0.00000 0.00000 -0.00006 -0.00006 2.05905 R12 2.06005 0.00000 0.00000 -0.00003 -0.00003 2.06002 R13 2.04978 0.00001 0.00000 -0.00035 -0.00034 2.04944 R14 4.07810 0.00005 0.00000 0.00289 0.00289 4.08099 R15 3.97990 0.00026 0.00000 -0.00969 -0.00969 3.97021 R16 2.04673 0.00003 0.00000 0.00041 0.00041 2.04714 R17 2.04616 0.00007 0.00000 -0.00008 -0.00008 2.04608 R18 2.04833 0.00006 0.00000 -0.00033 -0.00033 2.04799 R19 2.74512 -0.00022 0.00000 -0.00138 -0.00138 2.74374 R20 2.69523 0.00005 0.00000 -0.00057 -0.00057 2.69466 A1 2.09835 0.00000 0.00000 -0.00012 -0.00012 2.09823 A2 2.12718 0.00000 0.00000 0.00013 0.00013 2.12731 A3 2.05763 0.00000 0.00000 -0.00001 -0.00001 2.05762 A4 2.12343 0.00009 0.00000 0.00032 0.00032 2.12375 A5 2.11811 -0.00005 0.00000 -0.00019 -0.00018 2.11793 A6 2.04160 -0.00004 0.00000 -0.00015 -0.00014 2.04145 A7 2.06118 -0.00011 0.00000 -0.00025 -0.00025 2.06093 A8 2.10450 -0.00056 0.00000 -0.00147 -0.00147 2.10303 A9 2.11113 0.00069 0.00000 0.00135 0.00136 2.11248 A10 2.05233 -0.00004 0.00000 -0.00026 -0.00027 2.05207 A11 2.12131 0.00028 0.00000 0.00075 0.00075 2.12206 A12 2.10265 -0.00022 0.00000 -0.00047 -0.00046 2.10218 A13 2.12203 0.00006 0.00000 0.00029 0.00029 2.12232 A14 2.04309 -0.00003 0.00000 -0.00034 -0.00034 2.04274 A15 2.11807 -0.00003 0.00000 0.00005 0.00005 2.11812 A16 2.10867 0.00000 0.00000 -0.00006 -0.00007 2.10860 A17 2.05370 0.00000 0.00000 -0.00006 -0.00006 2.05363 A18 2.12080 0.00000 0.00000 0.00013 0.00013 2.12094 A19 2.16385 -0.00008 0.00000 0.00047 0.00046 2.16431 A20 1.69913 0.00139 0.00000 0.00521 0.00520 1.70433 A21 2.13417 -0.00018 0.00000 -0.00151 -0.00151 2.13266 A22 1.97755 0.00022 0.00000 0.00116 0.00116 1.97872 A23 1.75868 -0.00114 0.00000 -0.01204 -0.01204 1.74664 A24 2.11753 -0.00006 0.00000 0.00007 0.00007 2.11760 A25 2.14242 -0.00005 0.00000 0.00051 0.00051 2.14294 A26 1.96283 0.00002 0.00000 0.00002 0.00002 1.96285 A27 1.97561 0.00084 0.00000 0.01172 0.01174 1.98735 A28 2.11378 0.00114 0.00000 0.00518 0.00516 2.11894 A29 2.27591 -0.00011 0.00000 0.00081 0.00081 2.27672 D1 -0.02301 0.00004 0.00000 -0.00052 -0.00052 -0.02353 D2 3.12894 0.00000 0.00000 0.00045 0.00045 3.12939 D3 3.12670 0.00003 0.00000 -0.00097 -0.00097 3.12574 D4 -0.00454 -0.00001 0.00000 0.00000 0.00001 -0.00453 D5 0.00022 0.00004 0.00000 -0.00181 -0.00181 -0.00160 D6 -3.13517 -0.00004 0.00000 -0.00282 -0.00282 -3.13799 D7 3.13401 0.00005 0.00000 -0.00139 -0.00139 3.13262 D8 -0.00138 -0.00003 0.00000 -0.00239 -0.00239 -0.00377 D9 0.02928 -0.00010 0.00000 0.00524 0.00524 0.03452 D10 3.05090 0.00003 0.00000 0.00193 0.00193 3.05283 D11 -3.12223 -0.00006 0.00000 0.00431 0.00431 -3.11793 D12 -0.10062 0.00007 0.00000 0.00100 0.00100 -0.09962 D13 -0.01331 0.00009 0.00000 -0.00748 -0.00748 -0.02079 D14 3.00289 0.00024 0.00000 -0.00731 -0.00731 2.99558 D15 -3.03445 0.00005 0.00000 -0.00395 -0.00395 -3.03839 D16 -0.01825 0.00020 0.00000 -0.00378 -0.00377 -0.02203 D17 2.89940 -0.00015 0.00000 -0.00869 -0.00870 2.89070 D18 -1.98096 0.00065 0.00000 0.00181 0.00181 -1.97915 D19 -0.10100 0.00017 0.00000 -0.00984 -0.00984 -0.11084 D20 -0.36563 -0.00008 0.00000 -0.01222 -0.01222 -0.37786 D21 1.03720 0.00073 0.00000 -0.00172 -0.00172 1.03548 D22 2.91715 0.00025 0.00000 -0.01337 -0.01337 2.90378 D23 -0.00837 -0.00001 0.00000 0.00547 0.00547 -0.00289 D24 3.13322 0.00006 0.00000 0.00696 0.00696 3.14018 D25 -3.02597 -0.00020 0.00000 0.00521 0.00521 -3.02076 D26 0.11562 -0.00013 0.00000 0.00670 0.00670 0.12231 D27 -3.06515 -0.00013 0.00000 0.00485 0.00485 -3.06030 D28 0.47060 0.00015 0.00000 0.00295 0.00295 0.47356 D29 -0.05253 0.00004 0.00000 0.00504 0.00504 -0.04749 D30 -2.79996 0.00032 0.00000 0.00315 0.00315 -2.79681 D31 0.01556 -0.00006 0.00000 -0.00079 -0.00079 0.01477 D32 -3.13248 0.00002 0.00000 0.00025 0.00025 -3.13223 D33 -3.12602 -0.00013 0.00000 -0.00234 -0.00234 -3.12836 D34 0.00913 -0.00005 0.00000 -0.00130 -0.00130 0.00782 D35 -0.71453 0.00003 0.00000 0.01667 0.01666 -0.69787 D36 -2.89506 0.00011 0.00000 0.02009 0.02009 -2.87497 D37 2.35884 0.00003 0.00000 -0.01322 -0.01322 2.34562 D38 1.80027 -0.00015 0.00000 -0.01796 -0.01796 1.78231 Item Value Threshold Converged? Maximum Force 0.001390 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.032492 0.001800 NO RMS Displacement 0.008965 0.001200 NO Predicted change in Energy=-1.788360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767662 0.234771 -0.770109 2 6 0 -1.896605 1.227489 -0.473426 3 6 0 -0.733483 0.997746 0.377954 4 6 0 -0.502000 -0.355603 0.874942 5 6 0 -1.469246 -1.385938 0.506152 6 6 0 -2.546025 -1.104758 -0.265178 7 1 0 0.940149 1.970430 1.358863 8 1 0 -3.643420 0.405652 -1.392354 9 1 0 -2.039422 2.239680 -0.852876 10 6 0 0.187286 1.990188 0.578492 11 6 0 0.654433 -0.691156 1.537649 12 1 0 -1.287351 -2.392892 0.880566 13 1 0 -3.271794 -1.872960 -0.532525 14 1 0 0.854860 -1.711677 1.838793 15 8 0 1.801771 1.077478 -0.408611 16 8 0 1.784055 -1.419212 -1.179272 17 16 0 2.059242 -0.345803 -0.281830 18 1 0 0.146494 2.931820 0.044451 19 1 0 1.239263 0.028530 2.098489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353606 0.000000 3 C 2.457247 1.459617 0.000000 4 C 2.861461 2.503837 1.460183 0.000000 5 C 2.437504 2.823510 2.497945 1.460534 0.000000 6 C 1.448591 2.429915 2.849465 2.457467 1.354055 7 H 4.614423 3.457806 2.170102 2.779280 4.218709 8 H 1.087815 2.138038 3.457210 3.948248 3.397227 9 H 2.134676 1.090371 2.182388 3.476278 3.913714 10 C 3.692145 2.455778 1.368566 2.462870 3.761323 11 C 4.230110 3.772720 2.474590 1.374451 2.461041 12 H 3.438120 3.913010 3.472149 2.183428 1.089601 13 H 2.180166 3.392258 3.938648 3.457614 2.136638 14 H 4.870082 4.642802 3.463792 2.146861 2.698797 15 O 4.660531 3.701985 2.655664 3.001431 4.195802 16 O 4.860165 4.588082 3.821601 3.252246 3.664113 17 S 4.886153 4.261536 3.168557 2.810370 3.762050 18 H 4.053380 2.710571 2.150867 3.452160 4.633229 19 H 4.932225 4.229175 2.791299 2.162550 3.445617 6 7 8 9 10 6 C 0.000000 7 H 4.924195 0.000000 8 H 2.180857 5.570173 0.000000 9 H 3.433264 3.720501 2.495497 0.000000 10 C 4.214434 1.084515 4.590130 2.658813 0.000000 11 C 3.696510 2.682841 5.315962 4.643410 2.885795 12 H 2.134545 4.922307 4.306864 5.003115 4.634350 13 H 1.090115 6.007450 2.463632 4.305249 5.303160 14 H 4.044881 3.714231 5.929411 5.588843 3.967091 15 O 4.866832 2.159565 5.573975 4.037678 2.100946 16 O 4.436670 4.317867 5.730010 5.302169 4.154926 17 S 4.667417 3.051094 5.858183 4.879535 3.114679 18 H 4.862046 1.811585 4.775917 2.462210 1.083298 19 H 4.604310 2.099402 6.014050 4.934522 2.695394 11 12 13 14 15 11 C 0.000000 12 H 2.664243 0.000000 13 H 4.593207 2.491019 0.000000 14 H 1.082738 2.443629 4.762188 0.000000 15 O 2.869211 4.821630 5.870392 3.704976 0.000000 16 O 3.031133 3.824202 5.117204 3.171380 2.612985 17 S 2.324491 4.091629 5.551127 2.795208 1.451927 18 H 3.951404 5.577416 5.924821 5.028271 2.526616 19 H 1.083751 3.705456 5.557656 1.800980 2.775294 16 17 18 19 16 O 0.000000 17 S 1.425951 0.000000 18 H 4.807346 3.808921 0.000000 19 H 3.624427 2.545272 3.720525 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 -2.778591 0.149618 -0.766597 2 6 0 -1.935422 1.173889 -0.497928 3 6 0 -0.762399 0.998213 0.352741 4 6 0 -0.489556 -0.335656 0.880456 5 6 0 -1.428097 -1.402017 0.541080 6 6 0 -2.515956 -1.170537 -0.231219 7 1 0 0.886582 2.041965 1.301838 8 1 0 -3.661660 0.280238 -1.388263 9 1 0 -2.109219 2.172203 -0.900510 10 6 0 0.130048 2.021356 0.525048 11 6 0 0.679025 -0.621755 1.545047 12 1 0 -1.215412 -2.394089 0.938306 13 1 0 -3.220288 -1.965551 -0.476615 14 1 0 0.910306 -1.628593 1.869251 15 8 0 1.765999 1.132455 -0.448344 16 8 0 1.817376 -1.381349 -1.159568 17 16 0 2.065226 -0.279363 -0.289204 18 1 0 0.059601 2.948429 -0.030928 19 1 0 1.245174 0.127692 2.085713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580140 0.8109107 0.6889847 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 341.0829681130 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:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_endo_attempt\DA_endo_PM6_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001907 0.000566 0.002031 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540850692272E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013628 -0.000045114 0.000003762 2 6 0.000041129 0.000011672 0.000031811 3 6 -0.000122451 -0.000119535 -0.000004673 4 6 -0.000082664 0.000036626 -0.000059837 5 6 0.000033585 0.000011485 0.000020999 6 6 -0.000022947 0.000029506 -0.000020857 7 1 -0.000013772 -0.000004212 0.000035419 8 1 0.000001415 -0.000000570 -0.000001248 9 1 0.000000077 -0.000000468 -0.000000508 10 6 0.000225369 -0.000019601 -0.000132728 11 6 0.000093055 0.000012209 -0.000006821 12 1 -0.000000176 0.000000465 -0.000000731 13 1 0.000000319 0.000000309 -0.000000269 14 1 0.000004401 0.000005011 -0.000007204 15 8 -0.000081971 0.000215899 0.000038588 16 8 -0.000009160 -0.000004815 0.000008062 17 16 -0.000026901 -0.000160475 0.000067657 18 1 -0.000027076 0.000033988 0.000035926 19 1 0.000001396 -0.000002379 -0.000007347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225369 RMS 0.000061866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000170499 RMS 0.000051371 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05908 0.00459 0.00814 0.00904 0.01125 Eigenvalues --- 0.01651 0.01703 0.02009 0.02280 0.02313 Eigenvalues --- 0.02601 0.02761 0.02932 0.03061 0.03297 Eigenvalues --- 0.03838 0.06449 0.07924 0.08297 0.08611 Eigenvalues --- 0.09801 0.10278 0.10862 0.10945 0.11159 Eigenvalues --- 0.11319 0.14048 0.14871 0.15079 0.16523 Eigenvalues --- 0.20155 0.22657 0.24695 0.26267 0.26434 Eigenvalues --- 0.26770 0.27137 0.27481 0.28001 0.28068 Eigenvalues --- 0.30870 0.40865 0.41632 0.43598 0.46824 Eigenvalues --- 0.49354 0.59698 0.63382 0.65660 0.70395 Eigenvalues --- 0.86248 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 -0.69553 -0.28202 0.26296 -0.25338 0.20595 R19 R14 R9 A29 R7 1 0.19263 -0.15679 0.15608 -0.13467 0.12787 RFO step: Lambda0=1.291849349D-06 Lambda=-8.12542820D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081731 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55794 0.00003 0.00000 -0.00005 -0.00005 2.55789 R2 2.73744 -0.00002 0.00000 0.00008 0.00008 2.73753 R3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75828 -0.00004 0.00000 0.00007 0.00007 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75935 -0.00009 0.00000 0.00026 0.00026 2.75961 R7 2.58621 0.00010 0.00000 -0.00021 -0.00021 2.58600 R8 2.76001 -0.00003 0.00000 0.00010 0.00010 2.76011 R9 2.59734 0.00007 0.00000 -0.00031 -0.00031 2.59703 R10 2.55879 0.00003 0.00000 -0.00006 -0.00006 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04944 0.00002 0.00000 0.00004 0.00004 2.04948 R14 4.08099 -0.00002 0.00000 0.00048 0.00048 4.08146 R15 3.97021 -0.00015 0.00000 0.00324 0.00324 3.97345 R16 2.04714 0.00001 0.00000 -0.00003 -0.00003 2.04711 R17 2.04608 -0.00001 0.00000 -0.00005 -0.00005 2.04603 R18 2.04799 0.00000 0.00000 -0.00005 -0.00005 2.04794 R19 2.74374 0.00016 0.00000 -0.00019 -0.00019 2.74355 R20 2.69466 0.00000 0.00000 -0.00014 -0.00014 2.69451 A1 2.09823 0.00000 0.00000 0.00004 0.00004 2.09827 A2 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A3 2.05762 0.00000 0.00000 -0.00005 -0.00005 2.05757 A4 2.12375 -0.00002 0.00000 0.00002 0.00002 2.12377 A5 2.11793 0.00001 0.00000 0.00002 0.00002 2.11795 A6 2.04145 0.00001 0.00000 -0.00004 -0.00004 2.04141 A7 2.06093 0.00002 0.00000 -0.00005 -0.00005 2.06087 A8 2.10303 0.00009 0.00000 0.00013 0.00013 2.10317 A9 2.11248 -0.00012 0.00000 -0.00005 -0.00005 2.11243 A10 2.05207 0.00002 0.00000 -0.00002 -0.00002 2.05205 A11 2.12206 -0.00007 0.00000 0.00003 0.00003 2.12209 A12 2.10218 0.00005 0.00000 0.00004 0.00004 2.10222 A13 2.12232 -0.00002 0.00000 0.00001 0.00001 2.12233 A14 2.04274 0.00001 0.00000 -0.00003 -0.00003 2.04271 A15 2.11812 0.00001 0.00000 0.00002 0.00002 2.11814 A16 2.10860 -0.00001 0.00000 0.00002 0.00002 2.10862 A17 2.05363 0.00000 0.00000 -0.00004 -0.00004 2.05360 A18 2.12094 0.00000 0.00000 0.00002 0.00002 2.12096 A19 2.16431 0.00000 0.00000 -0.00012 -0.00012 2.16419 A20 1.70433 -0.00017 0.00000 -0.00010 -0.00010 1.70422 A21 2.13266 0.00003 0.00000 0.00025 0.00025 2.13291 A22 1.97872 -0.00002 0.00000 -0.00015 -0.00015 1.97857 A23 1.74664 0.00015 0.00000 0.00137 0.00137 1.74800 A24 2.11760 0.00000 0.00000 0.00023 0.00023 2.11783 A25 2.14294 0.00000 0.00000 0.00022 0.00022 2.14316 A26 1.96285 0.00000 0.00000 0.00013 0.00013 1.96298 A27 1.98735 -0.00012 0.00000 -0.00067 -0.00067 1.98668 A28 2.11894 -0.00016 0.00000 -0.00059 -0.00059 2.11835 A29 2.27672 0.00001 0.00000 0.00042 0.00042 2.27714 D1 -0.02353 -0.00001 0.00000 0.00013 0.00013 -0.02340 D2 3.12939 0.00000 0.00000 0.00001 0.00001 3.12940 D3 3.12574 -0.00001 0.00000 0.00014 0.00014 3.12587 D4 -0.00453 0.00000 0.00000 0.00002 0.00002 -0.00452 D5 -0.00160 -0.00001 0.00000 0.00014 0.00014 -0.00146 D6 -3.13799 0.00000 0.00000 0.00014 0.00014 -3.13784 D7 3.13262 -0.00001 0.00000 0.00014 0.00014 3.13276 D8 -0.00377 0.00000 0.00000 0.00014 0.00014 -0.00363 D9 0.03452 0.00002 0.00000 -0.00051 -0.00051 0.03400 D10 3.05283 -0.00001 0.00000 -0.00024 -0.00024 3.05258 D11 -3.11793 0.00001 0.00000 -0.00040 -0.00040 -3.11832 D12 -0.09962 -0.00001 0.00000 -0.00013 -0.00013 -0.09975 D13 -0.02079 -0.00002 0.00000 0.00062 0.00062 -0.02017 D14 2.99558 -0.00004 0.00000 0.00108 0.00108 2.99666 D15 -3.03839 -0.00001 0.00000 0.00033 0.00033 -3.03806 D16 -0.02203 -0.00003 0.00000 0.00079 0.00079 -0.02124 D17 2.89070 -0.00003 0.00000 0.00140 0.00140 2.89210 D18 -1.97915 -0.00008 0.00000 -0.00013 -0.00013 -1.97928 D19 -0.11084 -0.00001 0.00000 0.00156 0.00156 -0.10928 D20 -0.37786 -0.00005 0.00000 0.00168 0.00168 -0.37617 D21 1.03548 -0.00010 0.00000 0.00015 0.00015 1.03563 D22 2.90378 -0.00002 0.00000 0.00184 0.00184 2.90563 D23 -0.00289 0.00000 0.00000 -0.00037 -0.00037 -0.00327 D24 3.14018 0.00000 0.00000 -0.00038 -0.00038 3.13979 D25 -3.02076 0.00003 0.00000 -0.00083 -0.00083 -3.02158 D26 0.12231 0.00003 0.00000 -0.00084 -0.00084 0.12147 D27 -3.06030 0.00002 0.00000 -0.00023 -0.00023 -3.06053 D28 0.47356 0.00001 0.00000 -0.00208 -0.00208 0.47148 D29 -0.04749 0.00000 0.00000 0.00024 0.00024 -0.04724 D30 -2.79681 -0.00002 0.00000 -0.00161 -0.00161 -2.79842 D31 0.01477 0.00001 0.00000 -0.00001 -0.00001 0.01476 D32 -3.13223 0.00000 0.00000 -0.00002 -0.00002 -3.13224 D33 -3.12836 0.00002 0.00000 0.00000 0.00000 -3.12836 D34 0.00782 0.00001 0.00000 0.00000 0.00000 0.00782 D35 -0.69787 0.00002 0.00000 -0.00041 -0.00041 -0.69828 D36 -2.87497 0.00000 0.00000 -0.00103 -0.00103 -2.87601 D37 2.34562 -0.00002 0.00000 -0.00005 -0.00005 2.34557 D38 1.78231 0.00000 0.00000 0.00040 0.00040 1.78271 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002602 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy= 2.396673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767826 0.234868 -0.770015 2 6 0 -1.896986 1.227687 -0.473158 3 6 0 -0.733595 0.997972 0.377925 4 6 0 -0.502037 -0.355502 0.874947 5 6 0 -1.469074 -1.385972 0.505782 6 6 0 -2.545865 -1.104805 -0.265480 7 1 0 0.940899 1.969715 1.357965 8 1 0 -3.643689 0.405706 -1.392126 9 1 0 -2.040061 2.239958 -0.852299 10 6 0 0.187109 1.990316 0.578478 11 6 0 0.653869 -0.690791 1.538371 12 1 0 -1.286933 -2.392998 0.879889 13 1 0 -3.271452 -1.873076 -0.533117 14 1 0 0.854474 -1.711169 1.839786 15 8 0 1.802688 1.076836 -0.409772 16 8 0 1.784532 -1.420455 -1.178794 17 16 0 2.059664 -0.346366 -0.282269 18 1 0 0.145588 2.932686 0.045827 19 1 0 1.239237 0.029177 2.098231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457272 1.459654 0.000000 4 C 2.861509 2.503948 1.460322 0.000000 5 C 2.437527 2.823588 2.498092 1.460587 0.000000 6 C 1.448636 2.429958 2.849555 2.457492 1.354024 7 H 4.614394 3.457920 2.169953 2.778849 4.218391 8 H 1.087817 2.138021 3.457240 3.948296 3.397223 9 H 2.134666 1.090372 2.182392 3.476393 3.913794 10 C 3.692109 2.455808 1.368453 2.462859 3.761323 11 C 4.230069 3.772753 2.474593 1.374289 2.460976 12 H 3.438154 3.913089 3.472294 2.183455 1.089602 13 H 2.180181 3.392269 3.938735 3.457649 2.136621 14 H 4.870233 4.642964 3.463877 2.146828 2.698924 15 O 4.661360 3.703290 2.656956 3.002308 4.196200 16 O 4.861188 4.589569 3.822711 3.252749 3.664005 17 S 4.886756 4.262530 3.169447 2.810968 3.762153 18 H 4.053616 2.710807 2.150900 3.452396 4.633520 19 H 4.932109 4.228991 2.791072 2.162507 3.445793 6 7 8 9 10 6 C 0.000000 7 H 4.924000 0.000000 8 H 2.180870 5.570241 0.000000 9 H 3.433313 3.720810 2.495500 0.000000 10 C 4.214403 1.084538 4.590130 2.658897 0.000000 11 C 3.696429 2.682019 5.315932 4.643475 2.885757 12 H 2.134531 4.921896 4.306866 5.003195 4.634338 13 H 1.090113 6.007258 2.463596 4.305259 5.303121 14 H 4.045013 3.713290 5.929577 5.589012 3.967021 15 O 4.867268 2.159816 5.574806 4.039233 2.102660 16 O 4.436904 4.317419 5.731139 5.304030 4.156094 17 S 4.667592 3.050612 5.858808 4.880754 3.115674 18 H 4.862322 1.811502 4.776187 2.462431 1.083284 19 H 4.604351 2.098258 6.013929 4.934266 2.694937 11 12 13 14 15 11 C 0.000000 12 H 2.664173 0.000000 13 H 4.593148 2.491028 0.000000 14 H 1.082711 2.443751 4.762368 0.000000 15 O 2.870462 4.821694 5.870613 3.705751 0.000000 16 O 3.032126 3.823338 5.117103 3.171962 2.613080 17 S 2.325858 4.091335 5.551087 2.796119 1.451826 18 H 3.951661 5.577696 5.925090 5.028538 2.529374 19 H 1.083722 3.705783 5.557777 1.801010 2.775814 16 17 18 19 16 O 0.000000 17 S 1.425876 0.000000 18 H 4.809955 3.810974 0.000000 19 H 3.624592 2.545763 3.720053 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 -2.778835 0.148735 -0.766800 2 6 0 -1.936278 1.173468 -0.498101 3 6 0 -0.763038 0.998440 0.352466 4 6 0 -0.489718 -0.335325 0.880582 5 6 0 -1.427630 -1.402236 0.540973 6 6 0 -2.515481 -1.171340 -0.231456 7 1 0 0.886339 2.042068 1.300670 8 1 0 -3.661972 0.278851 -1.388478 9 1 0 -2.110633 2.171701 -0.900644 10 6 0 0.128965 2.021839 0.524654 11 6 0 0.678345 -0.620585 1.546108 12 1 0 -1.214403 -2.394206 0.938165 13 1 0 -3.219319 -1.966731 -0.477037 14 1 0 0.910112 -1.627106 1.870858 15 8 0 1.766466 1.132508 -0.449439 16 8 0 1.818401 -1.382028 -1.158382 17 16 0 2.065672 -0.279085 -0.289189 18 1 0 0.057521 2.949500 -0.030183 19 1 0 1.244686 0.129468 2.085675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576284 0.8106913 0.6887900 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 341.0602346897 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:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_endo_attempt\DA_endo_PM6_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000198 0.000060 -0.000127 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) = -0.540823514370E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002827 -0.000008238 0.000001320 2 6 0.000006398 0.000004086 0.000006419 3 6 -0.000016708 -0.000023246 -0.000003480 4 6 -0.000011566 0.000005479 -0.000014577 5 6 0.000005408 0.000002445 0.000004120 6 6 -0.000004153 0.000005061 -0.000004531 7 1 -0.000004870 -0.000001198 0.000004392 8 1 0.000000440 -0.000000295 -0.000000760 9 1 0.000000433 -0.000000175 -0.000000525 10 6 0.000026295 0.000004687 -0.000013293 11 6 0.000016161 0.000000995 0.000004454 12 1 -0.000000741 0.000000461 0.000001200 13 1 -0.000000104 0.000000211 0.000000087 14 1 0.000001862 0.000001057 -0.000002555 15 8 0.000002426 0.000029728 0.000012027 16 8 -0.000004781 -0.000001240 0.000004162 17 16 -0.000010642 -0.000022412 0.000003089 18 1 -0.000005478 0.000002222 0.000002809 19 1 0.000002446 0.000000373 -0.000004356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029728 RMS 0.000008885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000039517 RMS 0.000010538 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04634 0.00305 0.00776 0.00900 0.01120 Eigenvalues --- 0.01637 0.01698 0.02007 0.02270 0.02290 Eigenvalues --- 0.02454 0.02759 0.02922 0.03052 0.03298 Eigenvalues --- 0.03824 0.06396 0.07935 0.08253 0.08607 Eigenvalues --- 0.09804 0.10276 0.10862 0.10945 0.11159 Eigenvalues --- 0.11319 0.14037 0.14871 0.15080 0.16523 Eigenvalues --- 0.20144 0.22790 0.24736 0.26267 0.26434 Eigenvalues --- 0.26772 0.27136 0.27480 0.28010 0.28068 Eigenvalues --- 0.30849 0.40871 0.41638 0.43603 0.46828 Eigenvalues --- 0.49340 0.59733 0.63382 0.65666 0.70399 Eigenvalues --- 0.86415 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 -0.71111 -0.28827 0.26460 -0.25829 0.20928 R19 R14 R9 A29 R7 1 0.17771 -0.15888 0.14357 -0.13534 0.11867 RFO step: Lambda0=3.450956905D-08 Lambda=-1.11461608D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092283 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00001 0.00000 0.00000 0.00000 2.55790 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 -0.00001 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75961 -0.00002 0.00000 0.00003 0.00003 2.75964 R7 2.58600 0.00001 0.00000 -0.00002 -0.00002 2.58598 R8 2.76011 0.00000 0.00000 -0.00001 -0.00001 2.76009 R9 2.59703 0.00002 0.00000 -0.00001 -0.00001 2.59701 R10 2.55873 0.00001 0.00000 0.00000 0.00001 2.55874 R11 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05904 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00003 0.00003 2.04951 R14 4.08146 0.00000 0.00000 0.00022 0.00022 4.08168 R15 3.97345 -0.00002 0.00000 0.00106 0.00106 3.97451 R16 2.04711 0.00000 0.00000 -0.00003 -0.00003 2.04708 R17 2.04603 0.00000 0.00000 -0.00003 -0.00003 2.04600 R18 2.04794 0.00000 0.00000 0.00001 0.00001 2.04794 R19 2.74355 0.00002 0.00000 0.00005 0.00005 2.74361 R20 2.69451 0.00000 0.00000 0.00001 0.00001 2.69452 A1 2.09827 0.00000 0.00000 0.00001 0.00001 2.09828 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05756 A4 2.12377 0.00000 0.00000 -0.00001 -0.00001 2.12376 A5 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00001 0.00000 -0.00002 -0.00002 2.06086 A8 2.10317 0.00002 0.00000 0.00001 0.00001 2.10318 A9 2.11243 -0.00003 0.00000 0.00002 0.00002 2.11245 A10 2.05205 0.00000 0.00000 0.00002 0.00002 2.05206 A11 2.12209 -0.00001 0.00000 -0.00006 -0.00006 2.12203 A12 2.10222 0.00001 0.00000 0.00006 0.00006 2.10229 A13 2.12233 0.00000 0.00000 -0.00001 -0.00001 2.12231 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11816 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16419 0.00000 0.00000 -0.00010 -0.00010 2.16410 A20 1.70422 -0.00004 0.00000 0.00001 0.00001 1.70423 A21 2.13291 0.00001 0.00000 0.00007 0.00007 2.13299 A22 1.97857 -0.00001 0.00000 0.00003 0.00003 1.97859 A23 1.74800 0.00003 0.00000 0.00033 0.00033 1.74833 A24 2.11783 0.00000 0.00000 0.00006 0.00006 2.11789 A25 2.14316 0.00000 0.00000 0.00007 0.00007 2.14323 A26 1.96298 0.00000 0.00000 0.00007 0.00007 1.96304 A27 1.98668 -0.00003 0.00000 0.00052 0.00052 1.98720 A28 2.11835 -0.00004 0.00000 -0.00032 -0.00032 2.11803 A29 2.27714 0.00000 0.00000 -0.00004 -0.00004 2.27710 D1 -0.02340 0.00000 0.00000 0.00014 0.00014 -0.02326 D2 3.12940 0.00000 0.00000 0.00007 0.00007 3.12946 D3 3.12587 0.00000 0.00000 0.00015 0.00015 3.12603 D4 -0.00452 0.00000 0.00000 0.00008 0.00008 -0.00443 D5 -0.00146 0.00000 0.00000 -0.00029 -0.00029 -0.00174 D6 -3.13784 0.00000 0.00000 -0.00034 -0.00034 -3.13819 D7 3.13276 0.00000 0.00000 -0.00030 -0.00030 3.13246 D8 -0.00363 0.00000 0.00000 -0.00036 -0.00036 -0.00399 D9 0.03400 0.00000 0.00000 0.00040 0.00040 0.03440 D10 3.05258 0.00000 0.00000 0.00053 0.00053 3.05311 D11 -3.11832 0.00000 0.00000 0.00046 0.00046 -3.11786 D12 -0.09975 0.00000 0.00000 0.00059 0.00059 -0.09915 D13 -0.02017 0.00000 0.00000 -0.00077 -0.00077 -0.02094 D14 2.99666 -0.00001 0.00000 -0.00060 -0.00060 2.99606 D15 -3.03806 0.00000 0.00000 -0.00090 -0.00090 -3.03896 D16 -0.02124 -0.00001 0.00000 -0.00073 -0.00073 -0.02196 D17 2.89210 0.00000 0.00000 0.00039 0.00039 2.89250 D18 -1.97928 -0.00002 0.00000 -0.00004 -0.00004 -1.97932 D19 -0.10928 -0.00001 0.00000 0.00039 0.00039 -0.10889 D20 -0.37617 -0.00001 0.00000 0.00052 0.00052 -0.37565 D21 1.03563 -0.00002 0.00000 0.00009 0.00009 1.03572 D22 2.90563 -0.00001 0.00000 0.00052 0.00052 2.90615 D23 -0.00327 0.00000 0.00000 0.00065 0.00065 -0.00262 D24 3.13979 0.00000 0.00000 0.00070 0.00070 3.14049 D25 -3.02158 0.00001 0.00000 0.00049 0.00049 -3.02109 D26 0.12147 0.00001 0.00000 0.00054 0.00054 0.12202 D27 -3.06053 0.00000 0.00000 0.00004 0.00004 -3.06049 D28 0.47148 0.00000 0.00000 -0.00060 -0.00060 0.47087 D29 -0.04724 0.00000 0.00000 0.00021 0.00021 -0.04703 D30 -2.79842 -0.00001 0.00000 -0.00043 -0.00043 -2.79885 D31 0.01476 0.00000 0.00000 -0.00012 -0.00012 0.01464 D32 -3.13224 0.00000 0.00000 -0.00006 -0.00006 -3.13231 D33 -3.12836 0.00000 0.00000 -0.00018 -0.00018 -3.12854 D34 0.00782 0.00000 0.00000 -0.00012 -0.00012 0.00770 D35 -0.69828 0.00001 0.00000 0.00178 0.00178 -0.69650 D36 -2.87601 0.00001 0.00000 0.00161 0.00161 -2.87440 D37 2.34557 -0.00001 0.00000 -0.00225 -0.00225 2.34332 D38 1.78271 0.00000 0.00000 -0.00244 -0.00244 1.78027 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005050 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-3.847458D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767362 0.234578 -0.770485 2 6 0 -1.896554 1.227431 -0.473640 3 6 0 -0.733478 0.997890 0.377923 4 6 0 -0.501936 -0.355572 0.875028 5 6 0 -1.469189 -1.385977 0.506274 6 6 0 -2.545778 -1.104919 -0.265316 7 1 0 0.940564 1.969622 1.358624 8 1 0 -3.642922 0.405251 -1.393073 9 1 0 -2.039382 2.239580 -0.853200 10 6 0 0.186913 1.990404 0.578988 11 6 0 0.654063 -0.690799 1.538307 12 1 0 -1.287411 -2.392834 0.881001 13 1 0 -3.271510 -1.873138 -0.532706 14 1 0 0.854775 -1.711121 1.839786 15 8 0 1.803585 1.077121 -0.408846 16 8 0 1.781859 -1.419493 -1.179981 17 16 0 2.059163 -0.346494 -0.282815 18 1 0 0.145275 2.932975 0.046732 19 1 0 1.239867 0.029283 2.097570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353581 0.000000 3 C 2.457269 1.459655 0.000000 4 C 2.861494 2.503950 1.460338 0.000000 5 C 2.437533 2.823610 2.498112 1.460579 0.000000 6 C 1.448636 2.429968 2.849560 2.457477 1.354027 7 H 4.614347 3.457929 2.169897 2.778704 4.218228 8 H 1.087818 2.138022 3.457240 3.948281 3.397224 9 H 2.134673 1.090372 2.182394 3.476396 3.913815 10 C 3.692120 2.455807 1.368441 2.462876 3.761371 11 C 4.230011 3.772689 2.474557 1.374281 2.461008 12 H 3.438162 3.913109 3.472310 2.183447 1.089599 13 H 2.180177 3.392274 3.938738 3.457639 2.136625 14 H 4.870230 4.642934 3.463861 2.146843 2.699034 15 O 4.661998 3.703757 2.657437 3.002727 4.197064 16 O 4.857886 4.586486 3.820698 3.251263 3.662498 17 S 4.885777 4.261614 3.169036 2.810678 3.761975 18 H 4.053720 2.710855 2.150918 3.452463 4.633683 19 H 4.932116 4.228925 2.790963 2.162544 3.445891 6 7 8 9 10 6 C 0.000000 7 H 4.923877 0.000000 8 H 2.180865 5.570227 0.000000 9 H 3.433324 3.720903 2.495508 0.000000 10 C 4.214436 1.084552 4.590138 2.658880 0.000000 11 C 3.696421 2.681829 5.315862 4.643390 2.885719 12 H 2.134539 4.921688 4.306869 5.003216 4.634395 13 H 1.090113 6.007121 2.463582 4.305265 5.303161 14 H 4.045083 3.713050 5.929560 5.588950 3.966981 15 O 4.868147 2.159933 5.575352 4.039450 2.103219 16 O 4.434412 4.317221 5.727421 5.300706 4.155145 17 S 4.667012 3.051225 5.857608 4.879671 3.115945 18 H 4.862482 1.811517 4.776281 2.462398 1.083268 19 H 4.604427 2.097746 6.013947 4.934159 2.694586 11 12 13 14 15 11 C 0.000000 12 H 2.664262 0.000000 13 H 4.593163 2.491045 0.000000 14 H 1.082696 2.443964 4.762479 0.000000 15 O 2.870252 4.822712 5.871624 3.705520 0.000000 16 O 3.031833 3.823017 5.114812 3.172306 2.613083 17 S 2.325798 4.091642 5.550601 2.796103 1.451855 18 H 3.951632 5.577888 5.925276 5.028525 2.530165 19 H 1.083725 3.705917 5.557885 1.801042 2.774502 16 17 18 19 16 O 0.000000 17 S 1.425880 0.000000 18 H 4.809076 3.811362 0.000000 19 H 3.624230 2.545326 3.719609 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 -2.778164 0.149401 -0.767098 2 6 0 -1.935204 1.173877 -0.498674 3 6 0 -0.762325 0.998731 0.352367 4 6 0 -0.489555 -0.335015 0.880858 5 6 0 -1.428140 -1.401543 0.541936 6 6 0 -2.515719 -1.170481 -0.230832 7 1 0 0.887072 2.041880 1.300937 8 1 0 -3.660963 0.279576 -1.389246 9 1 0 -2.108910 2.171966 -0.901855 10 6 0 0.129795 2.021971 0.524800 11 6 0 0.678502 -0.620548 1.546261 12 1 0 -1.215676 -2.393339 0.939964 13 1 0 -3.220043 -1.965582 -0.475960 14 1 0 0.909968 -1.627032 1.871293 15 8 0 1.767979 1.131975 -0.448745 16 8 0 1.815246 -1.382221 -1.159229 17 16 0 2.065213 -0.280194 -0.289640 18 1 0 0.058597 2.949742 -0.029855 19 1 0 1.245605 0.129503 2.085034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573637 0.8109056 0.6890288 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 341.0696555317 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:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_endo_attempt\DA_endo_PM6_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 -0.000070 0.000230 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) = -0.540821783130E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003119 0.000004687 -0.000002390 2 6 -0.000005491 -0.000002053 -0.000001454 3 6 0.000009970 0.000015209 -0.000004926 4 6 -0.000001554 0.000003061 0.000017152 5 6 -0.000004536 -0.000000216 0.000001044 6 6 0.000001544 -0.000002605 0.000004606 7 1 -0.000001228 0.000001964 -0.000004812 8 1 -0.000001024 0.000000816 0.000001592 9 1 -0.000001018 0.000000232 0.000001027 10 6 -0.000003944 -0.000010756 0.000012297 11 6 0.000001872 -0.000001613 -0.000013356 12 1 0.000002553 -0.000001430 -0.000004509 13 1 0.000000742 -0.000000633 -0.000000704 14 1 -0.000004298 -0.000002425 0.000006456 15 8 -0.000002619 -0.000025241 -0.000006566 16 8 0.000009448 0.000001003 -0.000009127 17 16 0.000003124 0.000022022 -0.000005234 18 1 0.000002218 -0.000001962 -0.000006881 19 1 -0.000008879 -0.000000062 0.000015787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025241 RMS 0.000007436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000052635 RMS 0.000012716 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05784 0.00557 0.00743 0.00903 0.01118 Eigenvalues --- 0.01657 0.01709 0.02010 0.02280 0.02311 Eigenvalues --- 0.02542 0.02759 0.02951 0.03063 0.03323 Eigenvalues --- 0.03808 0.06405 0.07984 0.08248 0.08609 Eigenvalues --- 0.09804 0.10277 0.10862 0.10945 0.11159 Eigenvalues --- 0.11319 0.14066 0.14871 0.15084 0.16523 Eigenvalues --- 0.20145 0.23186 0.24930 0.26267 0.26434 Eigenvalues --- 0.26781 0.27139 0.27480 0.28039 0.28074 Eigenvalues --- 0.30841 0.40883 0.41659 0.43616 0.46826 Eigenvalues --- 0.49361 0.59907 0.63382 0.65675 0.70411 Eigenvalues --- 0.86802 Eigenvectors required to have negative eigenvalues: R15 D20 D17 D28 D30 1 -0.72119 -0.29527 -0.26628 0.24492 0.19312 R19 R9 R14 R7 A29 1 0.18607 0.14823 -0.14654 0.12513 -0.12340 RFO step: Lambda0=1.965951909D-08 Lambda=-8.73328606D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053348 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75964 0.00001 0.00000 -0.00001 -0.00001 2.75963 R7 2.58598 -0.00001 0.00000 0.00001 0.00001 2.58599 R8 2.76009 0.00000 0.00000 0.00001 0.00001 2.76011 R9 2.59701 0.00000 0.00000 0.00000 0.00000 2.59702 R10 2.55874 0.00000 0.00000 0.00000 0.00000 2.55874 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04951 -0.00001 0.00000 -0.00003 -0.00003 2.04948 R14 4.08168 0.00000 0.00000 -0.00015 -0.00015 4.08154 R15 3.97451 0.00002 0.00000 -0.00043 -0.00043 3.97408 R16 2.04708 0.00000 0.00000 0.00002 0.00002 2.04710 R17 2.04600 0.00000 0.00000 0.00002 0.00002 2.04602 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.74361 -0.00002 0.00000 -0.00005 -0.00005 2.74356 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A4 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A8 2.10318 -0.00002 0.00000 -0.00001 -0.00001 2.10317 A9 2.11245 0.00002 0.00000 -0.00001 -0.00001 2.11244 A10 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A11 2.12203 0.00002 0.00000 0.00005 0.00005 2.12208 A12 2.10229 -0.00001 0.00000 -0.00004 -0.00004 2.10224 A13 2.12231 0.00000 0.00000 0.00001 0.00001 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11816 0.00000 0.00000 -0.00001 -0.00001 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16410 0.00000 0.00000 0.00006 0.00006 2.16416 A20 1.70423 0.00005 0.00000 0.00004 0.00004 1.70427 A21 2.13299 -0.00001 0.00000 -0.00006 -0.00006 2.13292 A22 1.97859 0.00001 0.00000 0.00001 0.00001 1.97860 A23 1.74833 -0.00004 0.00000 -0.00016 -0.00016 1.74817 A24 2.11789 0.00000 0.00000 -0.00003 -0.00003 2.11785 A25 2.14323 0.00000 0.00000 -0.00005 -0.00005 2.14318 A26 1.96304 0.00000 0.00000 -0.00004 -0.00004 1.96300 A27 1.98720 0.00003 0.00000 -0.00021 -0.00021 1.98699 A28 2.11803 0.00005 0.00000 0.00016 0.00016 2.11819 A29 2.27710 -0.00001 0.00000 0.00004 0.00004 2.27714 D1 -0.02326 0.00000 0.00000 -0.00009 -0.00009 -0.02335 D2 3.12946 0.00000 0.00000 -0.00005 -0.00005 3.12942 D3 3.12603 0.00000 0.00000 -0.00011 -0.00011 3.12592 D4 -0.00443 0.00000 0.00000 -0.00006 -0.00006 -0.00449 D5 -0.00174 0.00000 0.00000 0.00019 0.00019 -0.00155 D6 -3.13819 0.00000 0.00000 0.00024 0.00024 -3.13795 D7 3.13246 0.00000 0.00000 0.00020 0.00020 3.13266 D8 -0.00399 0.00000 0.00000 0.00025 0.00025 -0.00374 D9 0.03440 -0.00001 0.00000 -0.00026 -0.00026 0.03414 D10 3.05311 0.00000 0.00000 -0.00025 -0.00025 3.05285 D11 -3.11786 -0.00001 0.00000 -0.00031 -0.00031 -3.11817 D12 -0.09915 0.00000 0.00000 -0.00030 -0.00030 -0.09945 D13 -0.02094 0.00001 0.00000 0.00051 0.00051 -0.02042 D14 2.99606 0.00001 0.00000 0.00041 0.00041 2.99648 D15 -3.03896 0.00001 0.00000 0.00050 0.00050 -3.03846 D16 -0.02196 0.00001 0.00000 0.00041 0.00041 -0.02156 D17 2.89250 0.00000 0.00000 -0.00028 -0.00028 2.89221 D18 -1.97932 0.00003 0.00000 -0.00011 -0.00011 -1.97943 D19 -0.10889 0.00001 0.00000 -0.00030 -0.00030 -0.10919 D20 -0.37565 0.00000 0.00000 -0.00027 -0.00027 -0.37592 D21 1.03572 0.00003 0.00000 -0.00010 -0.00010 1.03562 D22 2.90615 0.00001 0.00000 -0.00029 -0.00029 2.90586 D23 -0.00262 0.00000 0.00000 -0.00044 -0.00044 -0.00305 D24 3.14049 0.00000 0.00000 -0.00049 -0.00049 3.14000 D25 -3.02109 -0.00001 0.00000 -0.00035 -0.00035 -3.02144 D26 0.12202 -0.00001 0.00000 -0.00040 -0.00040 0.12162 D27 -3.06049 -0.00001 0.00000 -0.00004 -0.00004 -3.06053 D28 0.47087 0.00001 0.00000 0.00037 0.00037 0.47124 D29 -0.04703 0.00000 0.00000 -0.00014 -0.00014 -0.04717 D30 -2.79885 0.00002 0.00000 0.00027 0.00027 -2.79858 D31 0.01464 0.00000 0.00000 0.00008 0.00008 0.01472 D32 -3.13231 0.00000 0.00000 0.00004 0.00004 -3.13227 D33 -3.12854 0.00000 0.00000 0.00014 0.00014 -3.12840 D34 0.00770 0.00000 0.00000 0.00009 0.00009 0.00780 D35 -0.69650 0.00000 0.00000 -0.00080 -0.00080 -0.69729 D36 -2.87440 0.00000 0.00000 -0.00070 -0.00070 -2.87510 D37 2.34332 0.00002 0.00000 0.00118 0.00118 2.34450 D38 1.78027 0.00001 0.00000 0.00127 0.00127 1.78153 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002911 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-3.383668D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767658 0.234747 -0.770187 2 6 0 -1.896816 1.227576 -0.473368 3 6 0 -0.733532 0.997930 0.377882 4 6 0 -0.501994 -0.355530 0.874976 5 6 0 -1.469118 -1.385978 0.505977 6 6 0 -2.545839 -1.104856 -0.265400 7 1 0 0.940739 1.969692 1.358220 8 1 0 -3.643421 0.405522 -1.392459 9 1 0 -2.039797 2.239796 -0.852680 10 6 0 0.187022 1.990355 0.578664 11 6 0 0.653926 -0.690792 1.538376 12 1 0 -1.287101 -2.392943 0.880303 13 1 0 -3.271482 -1.873109 -0.532936 14 1 0 0.854554 -1.711140 1.839854 15 8 0 1.803265 1.076939 -0.409270 16 8 0 1.783400 -1.419987 -1.179418 17 16 0 2.059500 -0.346465 -0.282513 18 1 0 0.145439 2.932796 0.046151 19 1 0 1.239456 0.029231 2.098001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353580 0.000000 3 C 2.457271 1.459656 0.000000 4 C 2.861507 2.503954 1.460331 0.000000 5 C 2.437530 2.823599 2.498102 1.460585 0.000000 6 C 1.448637 2.429964 2.849558 2.457488 1.354024 7 H 4.614364 3.457914 2.169923 2.778788 4.218322 8 H 1.087818 2.138020 3.457240 3.948294 3.397223 9 H 2.134668 1.090372 2.182394 3.476400 3.913804 10 C 3.692113 2.455806 1.368445 2.462869 3.761344 11 C 4.230050 3.772736 2.474584 1.374282 2.460985 12 H 3.438157 3.913098 3.472303 2.183454 1.089600 13 H 2.180180 3.392272 3.938737 3.457647 2.136622 14 H 4.870238 4.642961 3.463876 2.146833 2.698965 15 O 4.661854 3.703701 2.657289 3.002578 4.196680 16 O 4.859809 4.588255 3.821838 3.252172 3.663411 17 S 4.886419 4.262214 3.169313 2.810892 3.762107 18 H 4.053642 2.710808 2.150893 3.452421 4.633578 19 H 4.932109 4.228968 2.791033 2.162517 3.445828 6 7 8 9 10 6 C 0.000000 7 H 4.923943 0.000000 8 H 2.180869 5.570223 0.000000 9 H 3.433319 3.720838 2.495503 0.000000 10 C 4.214417 1.084539 4.590133 2.658889 0.000000 11 C 3.696425 2.681956 5.315909 4.643451 2.885757 12 H 2.134532 4.921815 4.306866 5.003205 4.634364 13 H 1.090113 6.007195 2.463591 4.305262 5.303137 14 H 4.045041 3.713208 5.929577 5.588999 3.967022 15 O 4.867816 2.159856 5.575289 4.039551 2.102994 16 O 4.435882 4.317360 5.729595 5.302604 4.155683 17 S 4.667398 3.050936 5.858394 4.880377 3.115851 18 H 4.862374 1.811518 4.776209 2.462398 1.083279 19 H 4.604376 2.098069 6.013933 4.934229 2.694811 11 12 13 14 15 11 C 0.000000 12 H 2.664201 0.000000 13 H 4.593151 2.491032 0.000000 14 H 1.082705 2.443825 4.762409 0.000000 15 O 2.870396 4.822182 5.871212 3.705670 0.000000 16 O 3.032134 3.823228 5.116160 3.172306 2.613075 17 S 2.325905 4.091449 5.550921 2.796189 1.451827 18 H 3.951669 5.577767 5.925152 5.028554 2.529822 19 H 1.083724 3.705834 5.557813 1.801022 2.775243 16 17 18 19 16 O 0.000000 17 S 1.425874 0.000000 18 H 4.809538 3.811195 0.000000 19 H 3.624580 2.545676 3.719899 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 -2.778593 0.149024 -0.766920 2 6 0 -1.935846 1.173643 -0.498384 3 6 0 -0.762740 0.998572 0.352360 4 6 0 -0.489679 -0.335168 0.880700 5 6 0 -1.427874 -1.401924 0.541389 6 6 0 -2.515617 -1.170965 -0.231175 7 1 0 0.886611 2.042028 1.300730 8 1 0 -3.661609 0.279164 -1.388766 9 1 0 -2.109927 2.171810 -0.901212 10 6 0 0.129299 2.021911 0.524651 11 6 0 0.678350 -0.620536 1.546228 12 1 0 -1.214949 -2.393825 0.938912 13 1 0 -3.219658 -1.966238 -0.476556 14 1 0 0.909958 -1.627030 1.871155 15 8 0 1.767294 1.132258 -0.449039 16 8 0 1.817044 -1.382081 -1.158816 17 16 0 2.065507 -0.279612 -0.289365 18 1 0 0.057957 2.949592 -0.030156 19 1 0 1.244990 0.129531 2.085466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575127 0.8107528 0.6888741 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 341.0623475863 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:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_endo_attempt\DA_endo_PM6_transitionstate_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000045 -0.000127 Ang= -0.02 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) = -0.540825148926E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000082 -0.000000276 0.000000048 2 6 0.000000391 -0.000000296 -0.000000018 3 6 -0.000001399 -0.000000141 0.000000638 4 6 0.000000029 -0.000000004 -0.000000478 5 6 0.000000273 -0.000000075 -0.000000144 6 6 -0.000000178 0.000000268 -0.000000102 7 1 -0.000000248 -0.000000083 0.000000059 8 1 -0.000000024 0.000000005 0.000000052 9 1 -0.000000025 -0.000000001 0.000000036 10 6 0.000003144 -0.000001311 -0.000002087 11 6 0.000000234 0.000000249 0.000000371 12 1 0.000000013 0.000000047 0.000000066 13 1 0.000000031 0.000000005 -0.000000036 14 1 0.000000285 0.000000218 -0.000000452 15 8 -0.000000458 0.000002681 0.000000623 16 8 0.000000401 0.000000057 0.000000133 17 16 -0.000002364 -0.000001456 0.000001483 18 1 -0.000000362 0.000000293 0.000000494 19 1 0.000000339 -0.000000178 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003144 RMS 0.000000824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004363 RMS 0.000001015 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05012 0.00520 0.00723 0.00902 0.01116 Eigenvalues --- 0.01663 0.01696 0.02009 0.02282 0.02315 Eigenvalues --- 0.02568 0.02758 0.02957 0.03064 0.03339 Eigenvalues --- 0.03786 0.06400 0.07993 0.08245 0.08610 Eigenvalues --- 0.09802 0.10278 0.10863 0.10945 0.11159 Eigenvalues --- 0.11319 0.14071 0.14871 0.15085 0.16523 Eigenvalues --- 0.20145 0.23333 0.25045 0.26267 0.26434 Eigenvalues --- 0.26787 0.27141 0.27480 0.28052 0.28086 Eigenvalues --- 0.30847 0.40893 0.41665 0.43631 0.46843 Eigenvalues --- 0.49361 0.59959 0.63382 0.65682 0.70417 Eigenvalues --- 0.86982 Eigenvectors required to have negative eigenvalues: R15 D20 D17 D28 D30 1 -0.72251 -0.30564 -0.27439 0.25084 0.19992 R19 R14 R9 A29 R7 1 0.17620 -0.14281 0.14178 -0.12221 0.12019 RFO step: Lambda0=2.843619611D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75963 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.58599 0.00000 0.00000 0.00000 0.00000 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R10 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08154 0.00000 0.00000 -0.00001 -0.00001 4.08153 R15 3.97408 0.00000 0.00000 0.00004 0.00004 3.97413 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.74356 0.00000 0.00000 -0.00001 -0.00001 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A9 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A12 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A20 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A21 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A22 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A23 1.74817 0.00000 0.00000 0.00002 0.00002 1.74819 A24 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A25 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A26 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A27 1.98699 0.00000 0.00000 -0.00001 -0.00001 1.98698 A28 2.11819 0.00000 0.00000 -0.00002 -0.00002 2.11817 A29 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 D1 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D2 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D3 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D4 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D7 3.13266 0.00000 0.00000 0.00000 0.00000 3.13266 D8 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 0.03414 0.00000 0.00000 0.00000 0.00000 0.03413 D10 3.05285 0.00000 0.00000 -0.00001 -0.00001 3.05284 D11 -3.11817 0.00000 0.00000 -0.00001 -0.00001 -3.11817 D12 -0.09945 0.00000 0.00000 -0.00001 -0.00001 -0.09946 D13 -0.02042 0.00000 0.00000 0.00001 0.00001 -0.02042 D14 2.99648 0.00000 0.00000 0.00001 0.00001 2.99649 D15 -3.03846 0.00000 0.00000 0.00001 0.00001 -3.03845 D16 -0.02156 0.00000 0.00000 0.00002 0.00002 -0.02154 D17 2.89221 0.00000 0.00000 0.00003 0.00003 2.89224 D18 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D19 -0.10919 0.00000 0.00000 0.00003 0.00003 -0.10916 D20 -0.37592 0.00000 0.00000 0.00002 0.00002 -0.37590 D21 1.03562 0.00000 0.00000 0.00000 0.00000 1.03562 D22 2.90586 0.00000 0.00000 0.00003 0.00003 2.90588 D23 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00306 D24 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D25 -3.02144 0.00000 0.00000 -0.00001 -0.00001 -3.02145 D26 0.12162 0.00000 0.00000 -0.00001 -0.00001 0.12161 D27 -3.06053 0.00000 0.00000 0.00000 0.00000 -3.06052 D28 0.47124 0.00000 0.00000 -0.00004 -0.00004 0.47120 D29 -0.04717 0.00000 0.00000 0.00001 0.00001 -0.04716 D30 -2.79858 0.00000 0.00000 -0.00004 -0.00004 -2.79862 D31 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D32 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D33 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D34 0.00780 0.00000 0.00000 0.00000 0.00000 0.00779 D35 -0.69729 0.00000 0.00000 0.00001 0.00001 -0.69729 D36 -2.87510 0.00000 0.00000 0.00000 0.00000 -2.87510 D37 2.34450 0.00000 0.00000 0.00001 0.00001 2.34452 D38 1.78153 0.00000 0.00000 0.00002 0.00002 1.78155 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy= 1.212113D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,15) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,15) 2.103 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2221 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.89 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6829 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9642 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.079 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.503 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.034 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5738 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.586 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4497 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0389 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3608 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6622 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5221 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.997 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6476 -DE/DX = 0.0 ! ! A21 A(3,10,18) 122.2075 -DE/DX = 0.0 ! ! A22 A(7,10,18) 113.3653 -DE/DX = 0.0 ! ! A23 A(15,10,18) 100.1627 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.3441 -DE/DX = 0.0 ! ! A25 A(4,11,19) 122.7952 -DE/DX = 0.0 ! ! A26 A(14,11,19) 112.4716 -DE/DX = 0.0 ! ! A27 A(7,15,17) 113.846 -DE/DX = 0.0 ! ! A28 A(10,15,17) 121.3634 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4702 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3381 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3024 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.102 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2574 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0889 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7914 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4882 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2142 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9558 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9155 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6579 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6982 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1702 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6854 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.0907 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2351 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.7117 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -113.4129 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -6.2563 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.5388 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 59.3366 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 166.4933 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1749 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9089 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1156 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9682 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.3552 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 27.0002 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.7025 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -160.3471 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8434 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4657 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.244 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4468 -DE/DX = 0.0 ! ! D35 D(3,10,15,17) -39.952 -DE/DX = 0.0 ! ! D36 D(18,10,15,17) -164.7309 -DE/DX = 0.0 ! ! D37 D(7,15,17,16) 134.3302 -DE/DX = 0.0 ! ! D38 D(10,15,17,16) 102.0744 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767658 0.234747 -0.770187 2 6 0 -1.896816 1.227576 -0.473368 3 6 0 -0.733532 0.997930 0.377882 4 6 0 -0.501994 -0.355530 0.874976 5 6 0 -1.469118 -1.385978 0.505977 6 6 0 -2.545839 -1.104856 -0.265400 7 1 0 0.940739 1.969692 1.358220 8 1 0 -3.643421 0.405522 -1.392459 9 1 0 -2.039797 2.239796 -0.852680 10 6 0 0.187022 1.990355 0.578664 11 6 0 0.653926 -0.690792 1.538376 12 1 0 -1.287101 -2.392943 0.880303 13 1 0 -3.271482 -1.873109 -0.532936 14 1 0 0.854554 -1.711140 1.839854 15 8 0 1.803265 1.076939 -0.409270 16 8 0 1.783400 -1.419987 -1.179418 17 16 0 2.059500 -0.346465 -0.282513 18 1 0 0.145439 2.932796 0.046151 19 1 0 1.239456 0.029231 2.098001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353580 0.000000 3 C 2.457271 1.459656 0.000000 4 C 2.861507 2.503954 1.460331 0.000000 5 C 2.437530 2.823599 2.498102 1.460585 0.000000 6 C 1.448637 2.429964 2.849558 2.457488 1.354024 7 H 4.614364 3.457914 2.169923 2.778788 4.218322 8 H 1.087818 2.138020 3.457240 3.948294 3.397223 9 H 2.134668 1.090372 2.182394 3.476400 3.913804 10 C 3.692113 2.455806 1.368445 2.462869 3.761344 11 C 4.230050 3.772736 2.474584 1.374282 2.460985 12 H 3.438157 3.913098 3.472303 2.183454 1.089600 13 H 2.180180 3.392272 3.938737 3.457647 2.136622 14 H 4.870238 4.642961 3.463876 2.146833 2.698965 15 O 4.661854 3.703701 2.657289 3.002578 4.196680 16 O 4.859809 4.588255 3.821838 3.252172 3.663411 17 S 4.886419 4.262214 3.169313 2.810892 3.762107 18 H 4.053642 2.710808 2.150893 3.452421 4.633578 19 H 4.932109 4.228968 2.791033 2.162517 3.445828 6 7 8 9 10 6 C 0.000000 7 H 4.923943 0.000000 8 H 2.180869 5.570223 0.000000 9 H 3.433319 3.720838 2.495503 0.000000 10 C 4.214417 1.084539 4.590133 2.658889 0.000000 11 C 3.696425 2.681956 5.315909 4.643451 2.885757 12 H 2.134532 4.921815 4.306866 5.003205 4.634364 13 H 1.090113 6.007195 2.463591 4.305262 5.303137 14 H 4.045041 3.713208 5.929577 5.588999 3.967022 15 O 4.867816 2.159856 5.575289 4.039551 2.102994 16 O 4.435882 4.317360 5.729595 5.302604 4.155683 17 S 4.667398 3.050936 5.858394 4.880377 3.115851 18 H 4.862374 1.811518 4.776209 2.462398 1.083279 19 H 4.604376 2.098069 6.013933 4.934229 2.694811 11 12 13 14 15 11 C 0.000000 12 H 2.664201 0.000000 13 H 4.593151 2.491032 0.000000 14 H 1.082705 2.443825 4.762409 0.000000 15 O 2.870396 4.822182 5.871212 3.705670 0.000000 16 O 3.032134 3.823228 5.116160 3.172306 2.613075 17 S 2.325905 4.091449 5.550921 2.796189 1.451827 18 H 3.951669 5.577767 5.925152 5.028554 2.529822 19 H 1.083724 3.705834 5.557813 1.801022 2.775243 16 17 18 19 16 O 0.000000 17 S 1.425874 0.000000 18 H 4.809538 3.811195 0.000000 19 H 3.624580 2.545676 3.719899 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 -2.778593 0.149024 -0.766920 2 6 0 -1.935846 1.173643 -0.498384 3 6 0 -0.762740 0.998572 0.352360 4 6 0 -0.489679 -0.335168 0.880700 5 6 0 -1.427874 -1.401924 0.541389 6 6 0 -2.515617 -1.170965 -0.231175 7 1 0 0.886611 2.042028 1.300730 8 1 0 -3.661609 0.279164 -1.388766 9 1 0 -2.109927 2.171810 -0.901212 10 6 0 0.129299 2.021911 0.524651 11 6 0 0.678350 -0.620536 1.546228 12 1 0 -1.214949 -2.393825 0.938912 13 1 0 -3.219658 -1.966238 -0.476556 14 1 0 0.909958 -1.627030 1.871155 15 8 0 1.767294 1.132258 -0.449039 16 8 0 1.817044 -1.382081 -1.158816 17 16 0 2.065507 -0.279612 -0.289365 18 1 0 0.057957 2.949592 -0.030156 19 1 0 1.244990 0.129531 2.085466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575127 0.8107528 0.6888741 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01505 0.27695 -0.16400 0.36625 0.17674 2 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 3 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 4 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 5 2 C 1S 0.02354 0.30725 -0.15144 0.14488 0.38240 6 1PX 0.01036 0.03228 0.00479 -0.13181 0.03105 7 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 8 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01746 9 3 C 1S 0.06817 0.38383 -0.10967 -0.27890 0.29208 10 1PX 0.02353 -0.01062 0.04870 -0.16612 -0.03750 11 1PY -0.01771 -0.05940 0.03622 -0.04586 0.19155 12 1PZ 0.00482 -0.00585 0.01388 -0.08309 -0.08855 13 4 C 1S 0.09724 0.38047 -0.12674 -0.27199 -0.30996 14 1PX 0.03425 -0.03686 0.04713 -0.15042 -0.04022 15 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 16 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 17 5 C 1S 0.03679 0.30300 -0.16229 0.15001 -0.36708 18 1PX 0.01454 -0.00724 0.01903 -0.15422 -0.04002 19 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 21 6 C 1S 0.01744 0.28020 -0.16933 0.37493 -0.15798 22 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08770 23 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 24 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 25 7 H 1S 0.02620 0.08192 0.01765 -0.15044 0.09582 26 8 H 1S 0.00299 0.07873 -0.04974 0.13847 0.07087 27 9 H 1S 0.00664 0.09597 -0.04539 0.03481 0.17745 28 10 C 1S 0.04406 0.20568 -0.00361 -0.33846 0.31398 29 1PX 0.00053 -0.05323 0.03962 0.04410 -0.08910 30 1PY -0.02947 -0.08543 0.00445 0.08566 -0.03169 31 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 32 11 C 1S 0.09885 0.18263 -0.02665 -0.30869 -0.30687 33 1PX 0.00115 -0.08345 0.03498 0.07196 0.09603 34 1PY 0.01570 0.03645 0.01517 -0.05435 0.02753 35 1PZ -0.04586 -0.04854 0.01270 0.04141 0.04128 36 12 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 38 14 H 1S 0.03501 0.05693 -0.01691 -0.10552 -0.14018 39 15 O 1S 0.39511 0.16915 0.59368 0.15448 0.03066 40 1PX 0.02486 -0.01491 0.04288 0.05874 -0.02198 41 1PY -0.23577 -0.03171 -0.17858 -0.06509 0.01467 42 1PZ 0.00747 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26 8 H 1S 0.84640 27 9 H 1S 0.85648 28 10 C 1S 1.13724 29 1PX 0.94307 30 1PY 1.02694 31 1PZ 0.99425 32 11 C 1S 1.12810 33 1PX 1.09155 34 1PY 1.17043 35 1PZ 1.13954 36 12 H 1S 0.83822 37 13 H 1S 0.85745 38 14 H 1S 0.82641 39 15 O 1S 1.88458 40 1PX 1.62491 41 1PY 1.42175 42 1PZ 1.71420 43 16 O 1S 1.87481 44 1PX 1.64452 45 1PY 1.47312 46 1PZ 1.62945 47 17 S 1S 1.87478 48 1PX 0.83042 49 1PY 0.77143 50 1PZ 0.85478 51 1D 0 0.07087 52 1D+1 0.01594 53 1D-1 0.12719 54 1D+2 0.18491 55 1D-2 0.07814 56 18 H 1S 0.85258 57 19 H 1S 0.82667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079283 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141899 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058296 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 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0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826409 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645452 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621898 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808463 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852581 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 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 0.826673 Mulliken charges: 1 1 C -0.209052 2 C -0.079283 3 C -0.141899 4 C 0.191562 5 C -0.243018 6 C -0.058296 7 H 0.151138 8 H 0.153603 9 H 0.143518 10 C -0.101505 11 C -0.529625 12 H 0.161785 13 H 0.142547 14 H 0.173591 15 O -0.645452 16 O -0.621898 17 S 1.191537 18 H 0.147419 19 H 0.173327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055449 2 C 0.064235 3 C -0.141899 4 C 0.191562 5 C -0.081234 6 C 0.084251 10 C 0.197053 11 C -0.182706 15 O -0.645452 16 O -0.621898 17 S 1.191537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3978 Z= 2.4957 Tot= 2.8932 N-N= 3.410623475863D+02 E-N=-6.107049050770D+02 KE=-3.438851107676D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166871 -0.910244 2 O -1.097431 -1.073351 3 O -1.081538 -0.901453 4 O -1.015897 -1.014809 5 O -0.989764 -1.004419 6 O -0.902934 -0.910539 7 O -0.846322 -0.860951 8 O -0.773032 -0.778208 9 O -0.746392 -0.663244 10 O -0.713354 -0.678521 11 O -0.633002 -0.623532 12 O -0.610604 -0.581179 13 O -0.591271 -0.608800 14 O -0.564090 -0.457031 15 O -0.542227 -0.411861 16 O -0.534580 -0.438542 17 O -0.527144 -0.524044 18 O -0.517156 -0.439412 19 O -0.510290 -0.510892 20 O -0.496221 -0.483939 21 O -0.478661 -0.444149 22 O -0.454123 -0.442671 23 O -0.439601 -0.332749 24 O -0.433487 -0.429640 25 O -0.424429 -0.287685 26 O -0.399857 -0.381534 27 O -0.378277 -0.372102 28 O -0.341874 -0.293111 29 O -0.310619 -0.335642 30 V -0.035469 -0.293178 31 V -0.008135 -0.172471 32 V 0.022675 -0.138760 33 V 0.031840 -0.272283 34 V 0.045121 -0.197323 35 V 0.093211 -0.224267 36 V 0.104192 -0.046679 37 V 0.140924 -0.216700 38 V 0.143111 -0.210923 39 V 0.158658 -0.229720 40 V 0.169284 -0.198195 41 V 0.181688 -0.213873 42 V 0.187313 -0.207650 43 V 0.193704 -0.211952 44 V 0.206814 -0.223421 45 V 0.208169 -0.236793 46 V 0.212830 -0.253329 47 V 0.214350 -0.248323 48 V 0.214706 -0.242269 49 V 0.223194 -0.221078 50 V 0.224976 -0.220831 51 V 0.226758 -0.233532 52 V 0.233130 -0.242235 53 V 0.284570 -0.064574 54 V 0.294008 -0.120917 55 V 0.300049 -0.096021 56 V 0.305198 -0.103163 57 V 0.335977 -0.038826 Total kinetic energy from orbitals=-3.438851107676D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C8H8O2S1|FD915|07-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.7676582904, 0.2347469969,-0.7701870184|C,-1.8968161922,1.2275764509,-0.4733679152| C,-0.733531515,0.9979302345,0.3778815071|C,-0.5019942261,-0.3555303456 ,0.874975719|C,-1.4691176746,-1.3859778914,0.5059770145|C,-2.545839267 ,-1.1048561255,-0.2654003636|H,0.9407389242,1.9696916173,1.3582199568| H,-3.6434213814,0.4055219595,-1.3924588624|H,-2.0397972503,2.239796287 ,-0.8526804248|C,0.1870222698,1.9903554484,0.5786636527|C,0.6539262068 ,-0.6907915559,1.5383759592|H,-1.2871011303,-2.3929431951,0.8803029818 |H,-3.2714820585,-1.8731094898,-0.5329358906|H,0.8545544991,-1.7111395 046,1.8398538994|O,1.8032647938,1.0769389153,-0.4092697078|O,1.7833999 751,-1.4199866,-1.1794175516|S,2.0595001228,-0.3464650358,-0.282513090 8|H,0.1454391233,2.9327963487,0.0461506281|H,1.2394560708,0.0292314854 ,2.0980005067||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=8 .244e-009|RMSF=8.244e-007|Dipole=-0.159416,0.530903,0.9941578|PG=C01 [ X(C8H8O2S1)]||@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:34:59 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_endo_attempt\DA_endo_PM6_transitionstate_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7676582904,0.2347469969,-0.7701870184 C,0,-1.8968161922,1.2275764509,-0.4733679152 C,0,-0.733531515,0.9979302345,0.3778815071 C,0,-0.5019942261,-0.3555303456,0.874975719 C,0,-1.4691176746,-1.3859778914,0.5059770145 C,0,-2.545839267,-1.1048561255,-0.2654003636 H,0,0.9407389242,1.9696916173,1.3582199568 H,0,-3.6434213814,0.4055219595,-1.3924588624 H,0,-2.0397972503,2.239796287,-0.8526804248 C,0,0.1870222698,1.9903554484,0.5786636527 C,0,0.6539262068,-0.6907915559,1.5383759592 H,0,-1.2871011303,-2.3929431951,0.8803029818 H,0,-3.2714820585,-1.8731094898,-0.5329358906 H,0,0.8545544991,-1.7111395046,1.8398538994 O,0,1.8032647938,1.0769389153,-0.4092697078 O,0,1.7833999751,-1.4199866,-1.1794175516 S,0,2.0595001228,-0.3464650358,-0.2825130908 H,0,0.1454391233,2.9327963487,0.0461506281 H,0,1.2394560708,0.0292314854,2.0980005067 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.1599 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.103 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2221 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.89 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6829 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.35 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9642 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.079 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.503 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.034 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5738 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.586 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4497 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6003 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0389 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3608 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8151 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6622 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5221 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.997 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 97.6476 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 122.2075 calculate D2E/DX2 analytically ! ! A22 A(7,10,18) 113.3653 calculate D2E/DX2 analytically ! ! A23 A(15,10,18) 100.1627 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.3441 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 122.7952 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 112.4716 calculate D2E/DX2 analytically ! ! A27 A(7,15,17) 113.846 calculate D2E/DX2 analytically ! ! A28 A(10,15,17) 121.3634 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.4702 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3381 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3024 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.102 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2574 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0889 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7914 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4882 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2142 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9558 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.9155 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.6579 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.6982 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1702 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.6854 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.0907 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2351 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.7117 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -113.4129 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -6.2563 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -21.5388 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 59.3366 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 166.4933 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1749 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9089 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.1156 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 6.9682 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -175.3552 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 27.0002 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -2.7025 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -160.3471 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8434 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4657 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.244 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4468 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,17) -39.952 calculate D2E/DX2 analytically ! ! D36 D(18,10,15,17) -164.7309 calculate D2E/DX2 analytically ! ! D37 D(7,15,17,16) 134.3302 calculate D2E/DX2 analytically ! ! D38 D(10,15,17,16) 102.0744 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767658 0.234747 -0.770187 2 6 0 -1.896816 1.227576 -0.473368 3 6 0 -0.733532 0.997930 0.377882 4 6 0 -0.501994 -0.355530 0.874976 5 6 0 -1.469118 -1.385978 0.505977 6 6 0 -2.545839 -1.104856 -0.265400 7 1 0 0.940739 1.969692 1.358220 8 1 0 -3.643421 0.405522 -1.392459 9 1 0 -2.039797 2.239796 -0.852680 10 6 0 0.187022 1.990355 0.578664 11 6 0 0.653926 -0.690792 1.538376 12 1 0 -1.287101 -2.392943 0.880303 13 1 0 -3.271482 -1.873109 -0.532936 14 1 0 0.854554 -1.711140 1.839854 15 8 0 1.803265 1.076939 -0.409270 16 8 0 1.783400 -1.419987 -1.179418 17 16 0 2.059500 -0.346465 -0.282513 18 1 0 0.145439 2.932796 0.046151 19 1 0 1.239456 0.029231 2.098001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353580 0.000000 3 C 2.457271 1.459656 0.000000 4 C 2.861507 2.503954 1.460331 0.000000 5 C 2.437530 2.823599 2.498102 1.460585 0.000000 6 C 1.448637 2.429964 2.849558 2.457488 1.354024 7 H 4.614364 3.457914 2.169923 2.778788 4.218322 8 H 1.087818 2.138020 3.457240 3.948294 3.397223 9 H 2.134668 1.090372 2.182394 3.476400 3.913804 10 C 3.692113 2.455806 1.368445 2.462869 3.761344 11 C 4.230050 3.772736 2.474584 1.374282 2.460985 12 H 3.438157 3.913098 3.472303 2.183454 1.089600 13 H 2.180180 3.392272 3.938737 3.457647 2.136622 14 H 4.870238 4.642961 3.463876 2.146833 2.698965 15 O 4.661854 3.703701 2.657289 3.002578 4.196680 16 O 4.859809 4.588255 3.821838 3.252172 3.663411 17 S 4.886419 4.262214 3.169313 2.810892 3.762107 18 H 4.053642 2.710808 2.150893 3.452421 4.633578 19 H 4.932109 4.228968 2.791033 2.162517 3.445828 6 7 8 9 10 6 C 0.000000 7 H 4.923943 0.000000 8 H 2.180869 5.570223 0.000000 9 H 3.433319 3.720838 2.495503 0.000000 10 C 4.214417 1.084539 4.590133 2.658889 0.000000 11 C 3.696425 2.681956 5.315909 4.643451 2.885757 12 H 2.134532 4.921815 4.306866 5.003205 4.634364 13 H 1.090113 6.007195 2.463591 4.305262 5.303137 14 H 4.045041 3.713208 5.929577 5.588999 3.967022 15 O 4.867816 2.159856 5.575289 4.039551 2.102994 16 O 4.435882 4.317360 5.729595 5.302604 4.155683 17 S 4.667398 3.050936 5.858394 4.880377 3.115851 18 H 4.862374 1.811518 4.776209 2.462398 1.083279 19 H 4.604376 2.098069 6.013933 4.934229 2.694811 11 12 13 14 15 11 C 0.000000 12 H 2.664201 0.000000 13 H 4.593151 2.491032 0.000000 14 H 1.082705 2.443825 4.762409 0.000000 15 O 2.870396 4.822182 5.871212 3.705670 0.000000 16 O 3.032134 3.823228 5.116160 3.172306 2.613075 17 S 2.325905 4.091449 5.550921 2.796189 1.451827 18 H 3.951669 5.577767 5.925152 5.028554 2.529822 19 H 1.083724 3.705834 5.557813 1.801022 2.775243 16 17 18 19 16 O 0.000000 17 S 1.425874 0.000000 18 H 4.809538 3.811195 0.000000 19 H 3.624580 2.545676 3.719899 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 -2.778593 0.149024 -0.766920 2 6 0 -1.935846 1.173643 -0.498384 3 6 0 -0.762740 0.998572 0.352360 4 6 0 -0.489679 -0.335168 0.880700 5 6 0 -1.427874 -1.401924 0.541389 6 6 0 -2.515617 -1.170965 -0.231175 7 1 0 0.886611 2.042028 1.300730 8 1 0 -3.661609 0.279164 -1.388766 9 1 0 -2.109927 2.171810 -0.901212 10 6 0 0.129299 2.021911 0.524651 11 6 0 0.678350 -0.620536 1.546228 12 1 0 -1.214949 -2.393825 0.938912 13 1 0 -3.219658 -1.966238 -0.476556 14 1 0 0.909958 -1.627030 1.871155 15 8 0 1.767294 1.132258 -0.449039 16 8 0 1.817044 -1.382081 -1.158816 17 16 0 2.065507 -0.279612 -0.289365 18 1 0 0.057957 2.949592 -0.030156 19 1 0 1.244990 0.129531 2.085466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575127 0.8107528 0.6888741 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.250778960936 0.281614516948 -1.449269179334 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 -3.658219407625 2.217864598246 -0.941809153764 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 -1.441369323757 1.887027026044 0.665863789731 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.925359092033 -0.633375863750 1.664282705478 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.698290591355 -2.649251893499 1.023076080922 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -4.753828093954 -2.212802841777 -0.436856607113 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.675451226208 3.858874431728 2.458024233588 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.919438523392 0.527543566603 -2.624387990742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.987184414702 4.104125380348 -1.703044336702 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 0.244340340645 3.820857200145 0.991447310134 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 1.281894941277 -1.172642234013 2.921947293945 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 -2.295921280215 -4.523672958873 1.774286194409 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 -6.084272404095 -3.715652275554 -0.900561233243 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.719572072341 -3.074640686686 3.535969707627 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 3.339702544459 2.139657208137 -0.848559895406 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 3.433716309427 -2.611755007974 -2.189844066620 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 3.903243177464 -0.528389782047 -0.546819982913 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 0.109522569741 5.573920900695 -0.056987465477 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.352690210032 0.244777503122 3.940958873366 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 341.0623475863 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:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_endo_attempt\DA_endo_PM6_transitionstate_attempt1.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) = -0.540825148488E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 1 1 C 1S 0.01505 0.27695 -0.16400 0.36625 0.17674 2 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 3 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 4 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 5 2 C 1S 0.02354 0.30725 -0.15144 0.14488 0.38240 6 1PX 0.01036 0.03228 0.00479 -0.13181 0.03105 7 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 8 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01746 9 3 C 1S 0.06817 0.38383 -0.10967 -0.27890 0.29208 10 1PX 0.02353 -0.01062 0.04870 -0.16612 -0.03750 11 1PY -0.01771 -0.05940 0.03622 -0.04586 0.19155 12 1PZ 0.00482 -0.00585 0.01388 -0.08309 -0.08855 13 4 C 1S 0.09724 0.38047 -0.12674 -0.27199 -0.30996 14 1PX 0.03425 -0.03686 0.04713 -0.15042 -0.04022 15 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 16 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 17 5 C 1S 0.03679 0.30300 -0.16229 0.15001 -0.36708 18 1PX 0.01454 -0.00724 0.01903 -0.15422 -0.04002 19 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 21 6 C 1S 0.01744 0.28020 -0.16933 0.37493 -0.15798 22 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08770 23 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 24 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 25 7 H 1S 0.02620 0.08192 0.01765 -0.15044 0.09582 26 8 H 1S 0.00299 0.07873 -0.04974 0.13847 0.07087 27 9 H 1S 0.00664 0.09597 -0.04539 0.03481 0.17745 28 10 C 1S 0.04406 0.20568 -0.00361 -0.33846 0.31398 29 1PX 0.00053 -0.05323 0.03962 0.04410 -0.08910 30 1PY -0.02947 -0.08543 0.00445 0.08566 -0.03169 31 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 32 11 C 1S 0.09885 0.18263 -0.02665 -0.30869 -0.30687 33 1PX 0.00115 -0.08345 0.03498 0.07196 0.09603 34 1PY 0.01570 0.03645 0.01517 -0.05435 0.02753 35 1PZ -0.04586 -0.04854 0.01270 0.04141 0.04128 36 12 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06412 38 14 H 1S 0.03501 0.05693 -0.01691 -0.10552 -0.14018 39 15 O 1S 0.39511 0.16915 0.59368 0.15448 0.03065 40 1PX 0.02486 -0.01491 0.04288 0.05874 -0.02198 41 1PY -0.23577 -0.03171 -0.17858 -0.06509 0.01467 42 1PZ 0.00747 0.03343 0.04028 -0.03086 0.00264 43 16 O 1S 0.47508 -0.28187 -0.47895 -0.02377 0.05897 44 1PX 0.02956 -0.02665 -0.03269 0.00838 0.00905 45 1PY 0.22481 -0.07527 -0.09054 0.00981 0.01409 46 1PZ 0.14907 -0.05981 -0.10117 -0.01354 -0.00149 47 17 S 1S 0.62511 -0.05901 0.05842 0.03922 -0.00586 48 1PX -0.12198 -0.02338 -0.01399 0.03445 0.01738 49 1PY 0.01079 0.16721 0.42122 0.08142 -0.00053 50 1PZ -0.18347 0.09979 0.09835 -0.05423 -0.04740 51 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 52 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 53 1D-1 0.04962 -0.02976 -0.05370 -0.00611 0.00755 54 1D+2 -0.08189 0.00795 -0.02462 -0.01970 -0.00526 55 1D-2 -0.00388 -0.01390 -0.03385 -0.00481 -0.00161 56 18 H 1S 0.01078 0.06884 -0.00174 -0.11759 0.14625 57 19 H 1S 0.04545 0.07305 0.00803 -0.13946 -0.09544 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 1 1 C 1S -0.26365 0.30220 0.10913 0.16770 -0.18833 2 1PX -0.03378 -0.11956 -0.06544 -0.05363 0.07108 3 1PY -0.20568 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0.05062 0.14544 0.10890 -0.12682 24 1PZ 0.09581 -0.12550 -0.13064 -0.02701 0.00519 25 7 H 1S 0.15464 0.19283 -0.06936 0.12477 -0.16429 26 8 H 1S -0.12726 0.19353 0.05822 0.12450 -0.15392 27 9 H 1S -0.12568 -0.06556 -0.24986 -0.04251 0.05752 28 10 C 1S 0.36729 0.27447 -0.15001 0.12079 -0.20912 29 1PX -0.01727 0.09132 -0.02568 0.14434 -0.10422 30 1PY -0.00272 0.05760 -0.17512 0.07432 -0.11821 31 1PZ -0.00293 0.05002 0.04926 0.02347 -0.07159 32 11 C 1S -0.33200 0.31790 -0.16511 -0.09025 0.23976 33 1PX 0.02960 0.09550 -0.07814 -0.16669 0.10616 34 1PY 0.00327 0.02338 0.14302 -0.01677 0.00501 35 1PZ 0.01045 0.05888 -0.08026 -0.02334 0.13811 36 12 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 37 13 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 38 14 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15028 39 15 O 1S 0.05732 -0.05198 -0.03151 0.41804 0.29726 40 1PX -0.03521 -0.04908 0.00430 -0.07434 -0.01833 41 1PY 0.03716 0.03395 -0.03244 0.25307 0.15719 42 1PZ 0.00896 0.05785 -0.01114 -0.02186 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C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 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 0.826673 Mulliken charges: 1 1 C -0.209052 2 C -0.079283 3 C -0.141899 4 C 0.191562 5 C -0.243018 6 C -0.058296 7 H 0.151138 8 H 0.153603 9 H 0.143518 10 C -0.101505 11 C -0.529625 12 H 0.161784 13 H 0.142547 14 H 0.173591 15 O -0.645452 16 O -0.621898 17 S 1.191537 18 H 0.147419 19 H 0.173327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055449 2 C 0.064235 3 C -0.141899 4 C 0.191562 5 C -0.081234 6 C 0.084251 10 C 0.197053 11 C -0.182706 15 O -0.645452 16 O -0.621898 17 S 1.191537 APT charges: 1 1 C -0.388837 2 C 0.002273 3 C -0.389287 4 C 0.421794 5 C -0.377292 6 C 0.092196 7 H 0.133650 8 H 0.194630 9 H 0.161267 10 C 0.035377 11 C -0.820300 12 H 0.181020 13 H 0.172866 14 H 0.226169 15 O -0.518869 16 O -0.584847 17 S 1.084111 18 H 0.187669 19 H 0.186404 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194208 2 C 0.163539 3 C -0.389287 4 C 0.421794 5 C -0.196272 6 C 0.265061 10 C 0.356695 11 C -0.407727 15 O -0.518869 16 O -0.584847 17 S 1.084111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3978 Z= 2.4957 Tot= 2.8932 N-N= 3.410623475863D+02 E-N=-6.107049050866D+02 KE=-3.438851108082D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166871 -0.910244 2 O -1.097431 -1.073351 3 O -1.081538 -0.901453 4 O -1.015897 -1.014809 5 O -0.989764 -1.004419 6 O -0.902934 -0.910539 7 O -0.846322 -0.860951 8 O -0.773032 -0.778208 9 O -0.746392 -0.663244 10 O -0.713354 -0.678521 11 O -0.633002 -0.623532 12 O -0.610604 -0.581179 13 O -0.591271 -0.608800 14 O -0.564090 -0.457031 15 O -0.542227 -0.411861 16 O -0.534580 -0.438542 17 O -0.527144 -0.524044 18 O -0.517156 -0.439412 19 O -0.510290 -0.510892 20 O -0.496221 -0.483939 21 O -0.478661 -0.444149 22 O -0.454123 -0.442671 23 O -0.439601 -0.332749 24 O -0.433487 -0.429640 25 O -0.424429 -0.287685 26 O -0.399857 -0.381534 27 O -0.378277 -0.372102 28 O -0.341874 -0.293111 29 O -0.310619 -0.335642 30 V -0.035469 -0.293178 31 V -0.008135 -0.172471 32 V 0.022675 -0.138760 33 V 0.031840 -0.272283 34 V 0.045121 -0.197323 35 V 0.093211 -0.224267 36 V 0.104192 -0.046679 37 V 0.140924 -0.216700 38 V 0.143111 -0.210923 39 V 0.158658 -0.229720 40 V 0.169284 -0.198195 41 V 0.181688 -0.213873 42 V 0.187313 -0.207650 43 V 0.193704 -0.211952 44 V 0.206814 -0.223421 45 V 0.208169 -0.236793 46 V 0.212830 -0.253329 47 V 0.214350 -0.248322 48 V 0.214706 -0.242269 49 V 0.223194 -0.221078 50 V 0.224976 -0.220831 51 V 0.226758 -0.233532 52 V 0.233130 -0.242235 53 V 0.284570 -0.064574 54 V 0.294008 -0.120917 55 V 0.300049 -0.096021 56 V 0.305198 -0.103163 57 V 0.335977 -0.038826 Total kinetic energy from orbitals=-3.438851108082D+01 Exact polarizability: 132.265 0.513 127.163 18.904 -2.747 59.994 Approx polarizability: 99.475 5.276 124.268 19.027 1.582 50.910 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 --- -333.5853 -1.2897 -0.5201 -0.0185 0.5336 0.9313 Low frequencies --- 1.9149 63.4766 84.1287 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2427846 16.0795912 44.7145957 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 -- -333.5853 63.4766 84.1287 Red. masses -- 7.0652 7.4400 5.2916 Frc consts -- 0.4632 0.0177 0.0221 IR Inten -- 32.7186 1.6158 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 8 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 9 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 10 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 11 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 12 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 13 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 14 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 17 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.1445 176.7812 224.0204 Red. masses -- 6.5563 8.9269 4.8683 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6429 1.3603 19.2429 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 8 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 9 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 10 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 11 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 12 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 17 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.6979 295.1970 304.7273 Red. masses -- 3.9086 14.1863 9.0957 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1962 60.1590 71.1128 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 2 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 3 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 4 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 5 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 6 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 7 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 8 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 9 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 10 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 11 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 12 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 13 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 14 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 17 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 18 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 19 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 10 11 12 A A A Frequencies -- 348.7876 420.3179 434.7341 Red. masses -- 2.7517 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2747 2.7068 9.3395 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 3 6 0.05 0.01 0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 0.06 0.01 0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 0.03 0.03 -0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 0.02 0.02 0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 8 1 0.02 0.04 0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 10 6 -0.10 0.17 -0.16 0.11 0.02 0.09 -0.10 0.02 0.02 11 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 12 1 0.03 0.01 -0.04 0.12 0.10 0.12 -0.26 0.04 0.27 13 1 0.02 0.02 0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 14 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 15 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 16 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 16 0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 18 1 -0.29 0.05 -0.34 0.32 0.10 0.21 -0.21 0.04 0.08 19 1 0.12 -0.43 0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 13 14 15 A A A Frequencies -- 448.0533 490.1005 558.0279 Red. masses -- 2.8207 4.8933 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1139 0.6699 1.6888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 8 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 10 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 11 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 12 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 14 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 16 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 17 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 16 17 18 A A A Frequencies -- 702.8814 711.0960 747.8153 Red. masses -- 1.1925 2.2613 1.1285 Frc consts -- 0.3471 0.6737 0.3718 IR Inten -- 23.6085 0.2224 5.8794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 8 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 10 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 11 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 13 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 14 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 15 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5985 821.9256 853.9980 Red. masses -- 1.2638 5.8126 2.9231 Frc consts -- 0.4917 2.3136 1.2561 IR Inten -- 41.5075 3.1834 32.6527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 7 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 8 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 11 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 12 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 13 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 14 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0813 898.2620 948.7422 Red. masses -- 2.8709 1.9777 1.5131 Frc consts -- 1.3521 0.9402 0.8024 IR Inten -- 59.3469 44.0795 4.0271 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 2 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 5 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 7 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 8 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 9 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 11 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 12 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 13 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 14 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 17 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 18 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9944 962.0447 985.2739 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9133 2.9378 2.9921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 -0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 -0.01 0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 8 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 9 1 -0.23 0.09 0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 10 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 11 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 12 1 -0.06 0.16 0.22 -0.22 0.03 0.27 -0.21 0.10 0.34 13 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 14 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 28 29 30 A A A Frequencies -- 1037.4678 1054.7835 1106.1984 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2614 6.1901 5.2002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 5 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 8 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 10 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 11 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 12 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 14 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 31 32 33 A A A Frequencies -- 1167.2169 1185.7512 1194.5107 Red. masses -- 1.3588 13.4991 1.0618 Frc consts -- 1.0907 11.1826 0.8926 IR Inten -- 6.2878 185.3611 2.8629 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.03 0.00 0.03 -0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 -0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.02 0.21 -0.15 -0.18 0.01 0.04 0.00 8 1 0.13 0.54 -0.07 -0.07 -0.31 0.04 0.14 0.62 -0.08 9 1 -0.27 -0.17 -0.14 0.22 0.11 0.12 -0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 -0.04 0.07 0.04 0.01 0.00 0.01 11 6 0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 12 1 0.28 0.06 0.16 -0.05 -0.03 -0.07 -0.24 -0.12 -0.12 13 1 -0.31 0.38 -0.31 0.06 -0.08 0.05 0.34 -0.41 0.34 14 1 0.18 0.03 0.09 0.01 -0.03 -0.13 -0.02 -0.01 -0.01 15 8 0.00 0.01 0.00 -0.06 0.34 -0.05 0.00 0.00 0.00 16 8 0.00 0.02 0.01 0.10 0.45 0.35 0.00 0.01 0.01 17 16 0.00 -0.01 -0.01 -0.01 -0.40 -0.16 0.00 -0.01 0.00 18 1 -0.16 -0.09 -0.07 0.16 -0.01 -0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 -0.01 -0.01 0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7793 1307.3456 1322.7607 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4720 20.4076 25.6493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 2 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 7 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 8 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 11 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 12 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 13 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 14 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 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 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2624 1382.5838 1446.7310 Red. masses -- 1.8925 1.9372 6.5339 Frc consts -- 2.0601 2.1817 8.0575 IR Inten -- 5.7095 10.9817 22.7801 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.16 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 8 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 9 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 10 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 11 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 12 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 14 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 15 8 0.00 0.00 0.00 0.00 0.01 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 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.2264 1650.1115 1661.8421 Red. masses -- 8.4140 9.6651 9.8385 Frc consts -- 12.3009 15.5053 16.0088 IR Inten -- 116.1909 76.1643 9.7648 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 5 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 0.31 -0.18 0.25 7 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 8 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 10 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 11 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 13 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 14 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 43 44 45 A A A Frequencies -- 1735.5457 2708.0636 2717.0934 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0522 4.7360 4.7625 IR Inten -- 37.1705 39.7841 50.7798 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 0.56 0.06 0.56 -0.01 0.00 -0.01 8 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 0.01 0.00 10 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 11 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.08 0.02 12 1 -0.04 -0.18 0.03 0.00 0.01 0.00 -0.01 0.06 -0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 14 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 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 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 46 47 48 A A A Frequencies -- 2744.2746 2747.3623 2756.1455 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8523 53.2118 80.6002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 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 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 8 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 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 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7776 2765.5191 2775.9009 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2913 203.1616 125.3947 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 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 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 8 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 9 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 10 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 12 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 13 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 14 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 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 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 -- 1088.824962226.006752619.84169 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81075 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82962 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.04 165.67 254.35 322.31 (Kelvin) 349.19 424.72 438.43 501.83 604.74 625.48 644.65 705.14 802.88 1011.29 1023.11 1075.94 1169.15 1182.57 1228.71 1286.38 1292.40 1365.03 1379.78 1384.17 1417.59 1492.68 1517.60 1591.57 1679.36 1706.03 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.52 2266.40 2374.14 2391.02 2497.06 3896.29 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721104D-44 -44.142002 -101.640716 Total V=0 0.373644D+17 16.572458 38.159495 Vib (Bot) 0.933808D-58 -58.029742 -133.618420 Vib (Bot) 1 0.325186D+01 0.512132 1.179227 Vib (Bot) 2 0.244636D+01 0.388519 0.894599 Vib (Bot) 3 0.177675D+01 0.249626 0.574785 Vib (Bot) 4 0.113741D+01 0.055915 0.128750 Vib (Bot) 5 0.881473D+00 -0.054791 -0.126161 Vib (Bot) 6 0.806924D+00 -0.093168 -0.214526 Vib (Bot) 7 0.645968D+00 -0.189789 -0.437006 Vib (Bot) 8 0.622418D+00 -0.205918 -0.474143 Vib (Bot) 9 0.529390D+00 -0.276225 -0.636030 Vib (Bot) 10 0.417652D+00 -0.379185 -0.873106 Vib (Bot) 11 0.399309D+00 -0.398690 -0.918019 Vib (Bot) 12 0.383343D+00 -0.416413 -0.958826 Vib (Bot) 13 0.338281D+00 -0.470723 -1.083880 Vib (Bot) 14 0.279056D+00 -0.554309 -1.276344 Vib (V=0) 0.483858D+03 2.684718 6.181791 Vib (V=0) 1 0.379007D+01 0.578648 1.332385 Vib (V=0) 2 0.299693D+01 0.476676 1.097588 Vib (V=0) 3 0.234576D+01 0.370284 0.852610 Vib (V=0) 4 0.174245D+01 0.241161 0.555294 Vib (V=0) 5 0.151341D+01 0.179956 0.414363 Vib (V=0) 6 0.144928D+01 0.161151 0.371064 Vib (V=0) 7 0.131687D+01 0.119542 0.275257 Vib (V=0) 8 0.129838D+01 0.113401 0.261114 Vib (V=0) 9 0.122819D+01 0.089264 0.205538 Vib (V=0) 10 0.115149D+01 0.061259 0.141053 Vib (V=0) 11 0.113988D+01 0.056860 0.130924 Vib (V=0) 12 0.113004D+01 0.053094 0.122254 Vib (V=0) 13 0.110368D+01 0.042845 0.098653 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902041D+06 5.955226 13.712415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000083 -0.000000276 0.000000049 2 6 0.000000390 -0.000000296 -0.000000017 3 6 -0.000001399 -0.000000142 0.000000638 4 6 0.000000029 -0.000000002 -0.000000478 5 6 0.000000274 -0.000000075 -0.000000147 6 6 -0.000000179 0.000000268 -0.000000102 7 1 -0.000000248 -0.000000083 0.000000058 8 1 -0.000000024 0.000000006 0.000000053 9 1 -0.000000025 -0.000000001 0.000000036 10 6 0.000003145 -0.000001311 -0.000002087 11 6 0.000000234 0.000000248 0.000000372 12 1 0.000000014 0.000000046 0.000000065 13 1 0.000000031 0.000000005 -0.000000036 14 1 0.000000286 0.000000217 -0.000000452 15 8 -0.000000455 0.000002683 0.000000624 16 8 0.000000400 0.000000059 0.000000134 17 16 -0.000002366 -0.000001461 0.000001480 18 1 -0.000000362 0.000000293 0.000000494 19 1 0.000000339 -0.000000177 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003145 RMS 0.000000825 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004368 RMS 0.000001016 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03912 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19684 0.24028 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40347 0.41842 0.44152 0.46896 Eigenvalues --- 0.49350 0.60787 0.64172 0.67700 0.70873 Eigenvalues --- 0.89978 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.70900 0.30531 -0.29619 -0.25694 0.23903 R14 R19 A29 R9 D29 1 -0.17501 0.14838 -0.13240 0.12585 -0.11689 Angle between quadratic step and forces= 89.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75963 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.58599 0.00000 0.00000 0.00000 0.00000 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R10 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08154 0.00000 0.00000 -0.00001 -0.00001 4.08153 R15 3.97408 0.00000 0.00000 0.00005 0.00005 3.97413 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.74356 0.00000 0.00000 -0.00001 -0.00001 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A9 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A12 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A20 1.70427 0.00000 0.00000 0.00001 0.00001 1.70428 A21 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A22 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A23 1.74817 0.00000 0.00000 0.00002 0.00002 1.74819 A24 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A25 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A26 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A27 1.98699 0.00000 0.00000 -0.00001 -0.00001 1.98698 A28 2.11819 0.00000 0.00000 -0.00002 -0.00002 2.11817 A29 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 D1 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D2 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D3 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D4 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D5 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D7 3.13266 0.00000 0.00000 0.00001 0.00001 3.13267 D8 -0.00374 0.00000 0.00000 0.00001 0.00001 -0.00373 D9 0.03414 0.00000 0.00000 -0.00001 -0.00001 0.03413 D10 3.05285 0.00000 0.00000 -0.00001 -0.00001 3.05284 D11 -3.11817 0.00000 0.00000 -0.00001 -0.00001 -3.11818 D12 -0.09945 0.00000 0.00000 -0.00001 -0.00001 -0.09946 D13 -0.02042 0.00000 0.00000 0.00001 0.00001 -0.02041 D14 2.99648 0.00000 0.00000 0.00002 0.00002 2.99649 D15 -3.03846 0.00000 0.00000 0.00001 0.00001 -3.03844 D16 -0.02156 0.00000 0.00000 0.00002 0.00002 -0.02154 D17 2.89221 0.00000 0.00000 0.00002 0.00002 2.89224 D18 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D19 -0.10919 0.00000 0.00000 0.00003 0.00003 -0.10917 D20 -0.37592 0.00000 0.00000 0.00002 0.00002 -0.37590 D21 1.03562 0.00000 0.00000 0.00000 0.00000 1.03562 D22 2.90586 0.00000 0.00000 0.00003 0.00003 2.90588 D23 -0.00305 0.00000 0.00000 -0.00001 -0.00001 -0.00306 D24 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D25 -3.02144 0.00000 0.00000 -0.00001 -0.00001 -3.02145 D26 0.12162 0.00000 0.00000 -0.00001 -0.00001 0.12161 D27 -3.06053 0.00000 0.00000 0.00000 0.00000 -3.06052 D28 0.47124 0.00000 0.00000 -0.00005 -0.00005 0.47120 D29 -0.04717 0.00000 0.00000 0.00001 0.00001 -0.04716 D30 -2.79858 0.00000 0.00000 -0.00004 -0.00004 -2.79862 D31 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D32 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D33 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D34 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D35 -0.69729 0.00000 0.00000 0.00001 0.00001 -0.69728 D36 -2.87510 0.00000 0.00000 0.00000 0.00000 -2.87509 D37 2.34450 0.00000 0.00000 0.00001 0.00001 2.34451 D38 1.78153 0.00000 0.00000 0.00001 0.00001 1.78155 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.612055D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,15) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,15) 2.103 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2221 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.89 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6829 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9642 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.079 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.503 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.034 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5738 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.586 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4497 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0389 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3608 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6622 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5221 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.997 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6476 -DE/DX = 0.0 ! ! A21 A(3,10,18) 122.2075 -DE/DX = 0.0 ! ! A22 A(7,10,18) 113.3653 -DE/DX = 0.0 ! ! A23 A(15,10,18) 100.1627 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.3441 -DE/DX = 0.0 ! ! A25 A(4,11,19) 122.7952 -DE/DX = 0.0 ! ! A26 A(14,11,19) 112.4716 -DE/DX = 0.0 ! ! A27 A(7,15,17) 113.846 -DE/DX = 0.0 ! ! A28 A(10,15,17) 121.3634 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4702 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3381 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3024 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.102 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2574 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0889 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7914 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4882 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2142 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9558 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9155 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6579 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6982 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1702 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6854 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.0907 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2351 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.7117 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -113.4129 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -6.2563 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.5388 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 59.3366 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 166.4933 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1749 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9089 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1156 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9682 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.3552 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 27.0002 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.7025 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -160.3471 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8434 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4657 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.244 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4468 -DE/DX = 0.0 ! ! D35 D(3,10,15,17) -39.952 -DE/DX = 0.0 ! ! D36 D(18,10,15,17) -164.7309 -DE/DX = 0.0 ! ! D37 D(7,15,17,16) 134.3302 -DE/DX = 0.0 ! ! 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WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:35:03 2018.