Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16724. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoen do site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------------------------------- Site B ENDO frozen TS PM6 to min ex 3 jjr115 -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.29611 -0.72302 0.25826 C 2.05691 -1.30629 0.00252 C 0.89711 -0.515 -0.11478 C 1.00074 0.8785 0.02918 C 2.25596 1.45716 0.289 C 3.39754 0.66596 0.40134 H 4.18425 -1.34631 0.34876 H 1.98397 -2.38733 -0.10513 C -0.38954 -1.20507 -0.41435 C -0.1744 1.81649 -0.04137 H 2.33795 2.53756 0.40622 H 4.3636 1.12513 0.60189 S -2.53975 -0.52305 -0.18892 O -2.0456 0.96138 -0.82073 O -2.56332 -0.4565 1.27337 H -0.46299 -1.4003 -1.50414 H -0.43257 -2.19553 0.08076 H -0.40576 2.22756 0.96554 H 0.00725 2.65396 -0.74858 Add virtual bond connecting atoms S13 and C9 Dist= 4.28D+00. Add virtual bond connecting atoms O14 and C10 Dist= 4.16D+00. The following ModRedundant input section has been read: B 9 13 F B 10 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 estimate D2E/DX2 ! ! R2 R(1,6) 1.4 estimate D2E/DX2 ! ! R3 R(1,7) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4089 estimate D2E/DX2 ! ! R5 R(2,8) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4047 estimate D2E/DX2 ! ! R7 R(3,9) 1.4904 estimate D2E/DX2 ! ! R8 R(4,5) 1.4064 estimate D2E/DX2 ! ! R9 R(4,10) 1.5052 estimate D2E/DX2 ! ! R10 R(5,6) 1.3935 estimate D2E/DX2 ! ! R11 R(5,11) 1.0898 estimate D2E/DX2 ! ! R12 R(6,12) 1.0883 estimate D2E/DX2 ! ! R13 R(9,13) 2.267 Frozen ! ! R14 R(9,16) 1.1096 estimate D2E/DX2 ! ! R15 R(9,17) 1.1081 estimate D2E/DX2 ! ! R16 R(10,14) 2.2 Frozen ! ! R17 R(10,18) 1.1119 estimate D2E/DX2 ! ! R18 R(10,19) 1.1111 estimate D2E/DX2 ! ! R19 R(13,14) 1.6873 estimate D2E/DX2 ! ! R20 R(13,15) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9031 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0739 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0229 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8185 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.5623 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.619 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2008 estimate D2E/DX2 ! ! A8 A(2,3,9) 117.861 estimate D2E/DX2 ! ! A9 A(4,3,9) 122.9279 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5334 estimate D2E/DX2 ! ! A11 A(3,4,10) 123.763 estimate D2E/DX2 ! ! A12 A(5,4,10) 116.6829 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8272 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.6635 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5092 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7166 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.1163 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1669 estimate D2E/DX2 ! ! A19 A(3,9,13) 131.2623 estimate D2E/DX2 ! ! A20 A(3,9,16) 109.6351 estimate D2E/DX2 ! ! A21 A(3,9,17) 110.9496 estimate D2E/DX2 ! ! A22 A(13,9,16) 95.0377 estimate D2E/DX2 ! ! A23 A(13,9,17) 100.8147 estimate D2E/DX2 ! ! A24 A(16,9,17) 106.2002 estimate D2E/DX2 ! ! A25 A(4,10,14) 116.0028 estimate D2E/DX2 ! ! A26 A(4,10,18) 110.5096 estimate D2E/DX2 ! ! A27 A(4,10,19) 111.8322 estimate D2E/DX2 ! ! A28 A(14,10,18) 106.7092 estimate D2E/DX2 ! ! A29 A(14,10,19) 101.9201 estimate D2E/DX2 ! ! A30 A(18,10,19) 109.3758 estimate D2E/DX2 ! ! A31 A(9,13,14) 87.1145 estimate D2E/DX2 ! ! A32 A(9,13,15) 97.3694 estimate D2E/DX2 ! ! A33 A(14,13,15) 109.8001 estimate D2E/DX2 ! ! A34 A(10,14,13) 117.2842 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0133 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8383 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8652 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0401 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1061 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9537 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.7725 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0752 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0077 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 178.8746 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.8327 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -1.3005 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.094 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -178.3851 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -178.9005 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 2.8084 estimate D2E/DX2 ! ! D17 D(2,3,9,13) 162.3417 estimate D2E/DX2 ! ! D18 D(2,3,9,16) -81.7428 estimate D2E/DX2 ! ! D19 D(2,3,9,17) 35.2436 estimate D2E/DX2 ! ! D20 D(4,3,9,13) -18.8368 estimate D2E/DX2 ! ! D21 D(4,3,9,16) 97.0788 estimate D2E/DX2 ! ! D22 D(4,3,9,17) -145.9348 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1892 estimate D2E/DX2 ! ! D24 D(3,4,5,11) -179.6829 estimate D2E/DX2 ! ! D25 D(10,4,5,6) 178.5992 estimate D2E/DX2 ! ! D26 D(10,4,5,11) -1.2729 estimate D2E/DX2 ! ! D27 D(3,4,10,14) -12.9164 estimate D2E/DX2 ! ! D28 D(3,4,10,18) 108.6858 estimate D2E/DX2 ! ! D29 D(3,4,10,19) -129.211 estimate D2E/DX2 ! ! D30 D(5,4,10,14) 168.7477 estimate D2E/DX2 ! ! D31 D(5,4,10,18) -69.6501 estimate D2E/DX2 ! ! D32 D(5,4,10,19) 52.4531 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.195 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9575 estimate D2E/DX2 ! ! D35 D(11,5,6,1) 179.6773 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.1703 estimate D2E/DX2 ! ! D37 D(3,9,13,14) 42.7037 estimate D2E/DX2 ! ! D38 D(3,9,13,15) -66.8977 estimate D2E/DX2 ! ! D39 D(16,9,13,14) -79.0385 estimate D2E/DX2 ! ! D40 D(16,9,13,15) 171.36 estimate D2E/DX2 ! ! D41 D(17,9,13,14) 173.385 estimate D2E/DX2 ! ! D42 D(17,9,13,15) 63.7835 estimate D2E/DX2 ! ! D43 D(4,10,14,13) 47.6493 estimate D2E/DX2 ! ! D44 D(18,10,14,13) -75.9542 estimate D2E/DX2 ! ! D45 D(19,10,14,13) 169.3759 estimate D2E/DX2 ! ! D46 D(9,13,14,10) -44.6482 estimate D2E/DX2 ! ! D47 D(15,13,14,10) 52.1488 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.296106 -0.723023 0.258265 2 6 0 2.056913 -1.306290 0.002525 3 6 0 0.897106 -0.514996 -0.114777 4 6 0 1.000741 0.878505 0.029184 5 6 0 2.255961 1.457158 0.289000 6 6 0 3.397545 0.665960 0.401337 7 1 0 4.184254 -1.346309 0.348765 8 1 0 1.983966 -2.387332 -0.105127 9 6 0 -0.389539 -1.205073 -0.414350 10 6 0 -0.174400 1.816492 -0.041373 11 1 0 2.337954 2.537565 0.406220 12 1 0 4.363597 1.125129 0.601888 13 16 0 -2.539755 -0.523051 -0.188917 14 8 0 -2.045599 0.961379 -0.820732 15 8 0 -2.563317 -0.456496 1.273371 16 1 0 -0.462994 -1.400303 -1.504136 17 1 0 -0.432570 -2.195526 0.080764 18 1 0 -0.405763 2.227556 0.965542 19 1 0 0.007255 2.653958 -0.748576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393270 0.000000 3 C 2.436727 1.408921 0.000000 4 C 2.808215 2.426837 1.404746 0.000000 5 C 2.415789 2.785378 2.428768 1.406386 0.000000 6 C 1.400012 2.417874 2.813046 2.434819 1.393495 7 H 1.088799 2.155705 3.422177 3.897010 3.403133 8 H 2.150277 1.088835 2.164948 3.413277 3.874199 9 C 3.777402 2.483779 1.490438 2.543796 3.818487 10 C 4.310839 3.838288 2.566973 1.505242 2.478895 11 H 3.401673 3.875200 3.415495 2.163972 1.089836 12 H 2.161777 3.404677 3.901305 3.420177 2.156449 13 S 5.856383 4.666847 3.437669 3.814057 5.210424 14 O 5.703968 4.759273 3.367130 3.163765 4.469979 15 O 5.952672 4.866592 3.728927 4.004089 5.277925 16 H 4.206614 2.937481 2.136342 3.112323 4.332798 17 H 4.012829 2.644690 2.151849 3.392154 4.540227 18 H 4.786438 4.413643 3.222755 2.162165 2.852367 19 H 4.820194 4.522037 3.351985 2.178109 2.750559 6 7 8 9 10 6 C 0.000000 7 H 2.161227 0.000000 8 H 3.402544 2.476088 0.000000 9 C 4.302106 4.639167 2.669622 0.000000 10 C 3.778691 5.399387 4.725965 3.052090 0.000000 11 H 2.150735 4.300768 4.964010 4.703179 2.651831 12 H 1.088262 2.490831 4.301151 5.390258 4.635211 13 S 6.083886 6.795524 4.893528 2.267025 3.330184 14 O 5.586460 6.745681 5.288038 2.757027 2.200000 15 O 6.127986 6.868506 5.128954 2.852031 3.549922 16 H 4.775357 5.003306 2.986480 1.109569 3.545523 17 H 4.791727 4.701921 2.431253 1.108146 4.022171 18 H 4.149947 5.849887 5.306065 3.699636 1.111926 19 H 4.094936 5.886732 5.453074 3.893748 1.111073 11 12 13 14 15 11 H 0.000000 12 H 2.477194 0.000000 13 S 5.789092 7.141297 0.000000 14 O 4.817188 6.567225 1.687280 0.000000 15 O 5.808511 7.136845 1.463991 2.581408 0.000000 16 H 5.196304 5.840302 2.610040 2.923906 3.607863 17 H 5.493985 5.856751 2.703725 3.657952 2.997769 18 H 2.817256 4.908603 3.667769 2.735514 3.457445 19 H 2.603701 4.810279 4.110213 2.661622 4.513427 16 17 18 19 16 H 0.000000 17 H 1.773475 0.000000 18 H 4.389071 4.510788 0.000000 19 H 4.150788 4.939509 1.814002 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 3.152433 -0.974440 0.076975 2 6 0 1.867242 -1.470827 -0.130601 3 6 0 0.759058 -0.602808 -0.190015 4 6 0 0.961740 0.778814 -0.037200 5 6 0 2.262771 1.269481 0.173711 6 6 0 3.352585 0.402831 0.228953 7 1 0 3.999918 -1.656448 0.122978 8 1 0 1.717605 -2.543198 -0.245448 9 6 0 -0.582445 -1.202058 -0.440363 10 6 0 -0.149927 1.793623 -0.047834 11 1 0 2.421790 2.340498 0.297719 12 1 0 4.354845 0.794245 0.391998 13 16 0 -2.670676 -0.381545 -0.115634 14 8 0 -2.105568 1.074570 -0.753831 15 8 0 -2.627600 -0.331900 1.346882 16 1 0 -0.715022 -1.378304 -1.527793 17 1 0 -0.670595 -2.193589 0.046548 18 1 0 -0.310284 2.206502 0.972067 19 1 0 0.057164 2.625963 -0.754096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1787396 0.5740489 0.4959847 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.957235094014 -1.841424534984 0.145461825480 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 3.528576651153 -2.779459276487 -0.246800194347 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 1.434412359628 -1.139141714567 -0.359076212290 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.817424889847 1.471744429825 -0.070297738689 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 4.276018321570 2.398970951722 0.328266082047 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 6.335468108988 0.761240163712 0.432658766463 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 7.558749706722 -3.130233600615 0.232394203722 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 3.245803673705 -4.805948083337 -0.463828851095 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 C9 Shell 9 SP 6 bf 27 - 30 -1.100661424424 -2.271559785076 -0.832165749570 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 C10 Shell 10 SP 6 bf 31 - 34 -0.283321478938 3.389455656817 -0.090392539317 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 H11 Shell 11 S 6 bf 35 - 35 4.576519644226 4.422900082613 0.562607547958 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 H12 Shell 12 S 6 bf 36 - 36 8.229464851854 1.500904733751 0.740769807246 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 S13 Shell 13 SPD 6 bf 37 - 45 -5.046846989594 -0.721015415929 -0.218515777613 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 O14 Shell 14 SP 6 bf 46 - 49 -3.978946723049 2.030642078013 -1.424534105309 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 O15 Shell 15 SP 6 bf 50 - 53 -4.965445215959 -0.627200630695 2.545237474406 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 H16 Shell 16 S 6 bf 54 - 54 -1.351196229866 -2.604617200453 -2.887110965640 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 H17 Shell 17 S 6 bf 55 - 55 -1.267241756240 -4.145281834248 0.087962921944 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 H18 Shell 18 S 6 bf 56 - 56 -0.586352585811 4.169684133446 1.836939760678 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.108024909944 4.962351499388 -1.425034374442 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 329.4972103563 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) = 0.103581626164 A.U. after 24 cycles NFock= 23 Conv=0.89D-08 -V/T= 1.0031 ********************************************************************** 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 -- -1.12141 -1.10973 -1.00809 -0.98591 -0.94794 Alpha occ. eigenvalues -- -0.89651 -0.84039 -0.78822 -0.75542 -0.71313 Alpha occ. eigenvalues -- -0.63238 -0.58163 -0.58119 -0.57479 -0.54423 Alpha occ. eigenvalues -- -0.53131 -0.52154 -0.51201 -0.49411 -0.47774 Alpha occ. eigenvalues -- -0.46945 -0.45847 -0.45044 -0.40919 -0.39041 Alpha occ. eigenvalues -- -0.36931 -0.36737 -0.35286 -0.30859 Alpha virt. eigenvalues -- -0.06335 -0.00571 -0.00195 0.01236 0.03903 Alpha virt. eigenvalues -- 0.05721 0.08526 0.10833 0.14157 0.15505 Alpha virt. eigenvalues -- 0.16156 0.16319 0.17017 0.17247 0.17663 Alpha virt. eigenvalues -- 0.17979 0.19582 0.20104 0.20456 0.21310 Alpha virt. eigenvalues -- 0.21432 0.21846 0.21946 0.22301 0.22414 Alpha virt. eigenvalues -- 0.22864 0.24580 0.26497 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12141 -1.10973 -1.00809 -0.98591 -0.94794 1 1 C 1S 0.03625 0.33790 -0.37647 -0.11601 0.04628 2 1PX -0.01321 -0.10175 0.05028 -0.09878 0.02702 3 1PY 0.00916 0.08441 -0.01006 -0.13739 0.03186 4 1PZ -0.00078 -0.00526 0.00567 -0.02544 0.00623 5 2 C 1S 0.04506 0.33811 -0.29643 0.28326 -0.05089 6 1PX -0.00625 0.01316 -0.09845 -0.17197 0.03667 7 1PY 0.01728 0.13230 -0.02347 0.01976 -0.00643 8 1PZ 0.00108 0.01324 -0.01417 -0.02149 0.00367 9 3 C 1S 0.07169 0.36058 0.01669 0.46447 -0.07931 10 1PX -0.00413 0.11307 -0.09018 -0.04490 -0.01842 11 1PY 0.00730 0.05613 0.16356 -0.09457 0.00291 12 1PZ 0.00237 0.01749 0.00427 -0.02104 -0.00332 13 4 C 1S 0.06447 0.39929 0.41047 0.05307 -0.04991 14 1PX 0.00094 0.09610 -0.07956 -0.14245 0.00966 15 1PY -0.01312 -0.06127 0.15850 -0.18125 0.02029 16 1PZ 0.00028 0.00759 0.01051 -0.03636 0.00232 17 5 C 1S 0.04459 0.38147 0.17746 -0.33976 0.03428 18 1PX -0.00831 -0.03534 -0.18125 -0.10616 0.04490 19 1PY -0.01525 -0.12584 0.06998 0.02460 -0.00737 20 1PZ -0.00223 -0.01618 -0.01501 -0.01118 0.00475 21 6 C 1S 0.03669 0.34716 -0.19845 -0.38181 0.09395 22 1PX -0.01552 -0.12907 -0.02243 0.04522 0.00283 23 1PY -0.00434 -0.04014 0.13657 -0.04846 -0.00230 24 1PZ -0.00225 -0.01986 0.01012 0.00106 0.00012 25 7 H 1S 0.00973 0.09618 -0.14950 -0.04820 0.02181 26 8 H 1S 0.01434 0.09634 -0.11606 0.13497 -0.02250 27 9 C 1S 0.08712 0.08651 0.01259 0.34716 0.01321 28 1PX -0.02987 0.07539 -0.00333 0.13471 -0.05140 29 1PY 0.02242 0.02194 0.03678 0.01823 0.01615 30 1PZ 0.01639 0.00644 0.00046 0.00420 -0.01349 31 10 C 1S 0.03472 0.14947 0.47930 0.00459 -0.00742 32 1PX 0.00524 0.07487 0.13242 -0.01704 -0.03675 33 1PY -0.01475 -0.04219 -0.02946 -0.04489 -0.00362 34 1PZ 0.00351 0.00575 0.02033 -0.00605 -0.00611 35 11 H 1S 0.01361 0.11806 0.10477 -0.15177 0.01580 36 12 H 1S 0.00983 0.09902 -0.07528 -0.16198 0.04370 37 13 S 1S 0.56275 -0.07656 -0.00162 0.02578 0.21843 38 1PX 0.06453 0.00092 0.01545 0.05079 0.10368 39 1PY 0.07752 -0.01110 0.01043 0.01101 0.23132 40 1PZ 0.29697 -0.04566 -0.01807 -0.06114 -0.23036 41 1D 0 0.07982 -0.01240 -0.00540 -0.01488 -0.04657 42 1D+1 -0.00339 0.00038 -0.00056 -0.00240 -0.01227 43 1D-1 -0.00728 0.00105 0.00016 -0.00320 -0.02964 44 1D+2 -0.00740 0.00155 0.00046 -0.00046 -0.02649 45 1D-2 0.00631 -0.00079 0.00127 0.00064 0.02273 46 14 O 1S 0.15301 -0.01747 0.04361 0.09143 0.79502 47 1PX -0.03057 0.01106 0.02737 0.00460 -0.05917 48 1PY -0.10080 0.01259 -0.00027 -0.02989 -0.18847 49 1PZ 0.07513 -0.00844 0.01213 0.00856 0.07749 50 15 O 1S 0.63428 -0.09619 -0.03438 -0.10244 -0.33483 51 1PX -0.00010 0.00219 0.00434 0.01234 0.02229 52 1PY 0.00032 0.00008 0.00348 0.00203 0.04508 53 1PZ -0.32294 0.04693 0.00998 0.02142 0.03056 54 16 H 1S 0.03359 0.03407 0.00359 0.15023 0.01818 55 17 H 1S 0.03820 0.03316 -0.01126 0.15085 -0.00357 56 18 H 1S 0.01632 0.05876 0.20650 -0.00690 -0.00085 57 19 H 1S 0.01099 0.05987 0.20934 -0.01452 -0.00330 6 7 8 9 10 O O O O O Eigenvalues -- -0.89651 -0.84039 -0.78822 -0.75542 -0.71313 1 1 C 1S 0.37748 0.11125 -0.12038 0.16116 -0.21695 2 1PX -0.03049 0.18379 -0.17416 0.01058 -0.10259 3 1PY -0.12849 0.13669 -0.18007 -0.11084 0.15264 4 1PZ -0.01547 0.03504 -0.03836 -0.00904 0.00338 5 2 C 1S 0.22219 -0.19795 0.33914 -0.05316 0.12611 6 1PX 0.21883 -0.01016 -0.02411 0.18978 -0.21066 7 1PY -0.04235 -0.04728 -0.18229 -0.02300 0.08198 8 1PZ 0.02496 -0.00792 -0.02004 0.02145 -0.01336 9 3 C 1S -0.18458 -0.02219 -0.18079 -0.14634 0.14321 10 1PX 0.07820 -0.27446 0.05636 -0.03208 0.18048 11 1PY -0.01144 -0.11534 -0.33260 0.11903 -0.06053 12 1PZ 0.01520 -0.05522 -0.02431 0.00644 0.03578 13 4 C 1S -0.02808 -0.18506 -0.24671 0.16053 -0.14652 14 1PX -0.18520 -0.17665 0.15348 0.08079 -0.09946 15 1PY 0.15531 0.07511 0.27122 0.07216 -0.13178 16 1PZ -0.00090 -0.01457 0.04465 0.01650 -0.00936 17 5 C 1S -0.31220 -0.09269 0.31137 0.04929 -0.12201 18 1PX -0.08980 0.19322 0.06265 -0.19722 0.21839 19 1PY 0.03665 0.01226 0.19213 0.01849 -0.08698 20 1PZ -0.00559 0.02590 0.02582 -0.02333 0.02498 21 6 C 1S -0.12527 0.32030 -0.11581 -0.17320 0.17966 22 1PX 0.08250 0.13440 -0.10719 -0.05403 0.04218 23 1PY -0.23169 -0.04304 0.22913 -0.10666 0.11738 24 1PZ -0.01063 0.01292 0.00793 -0.01669 0.01839 25 7 H 1S 0.20108 0.08486 -0.06758 0.11955 -0.20893 26 8 H 1S 0.10427 -0.05654 0.26203 -0.02694 0.02490 27 9 C 1S -0.21968 0.48056 0.11252 0.09556 -0.27345 28 1PX -0.04822 0.00447 -0.03477 -0.16581 0.02279 29 1PY -0.00027 -0.05381 -0.13053 -0.00225 0.09231 30 1PZ 0.00628 -0.03706 -0.01969 -0.02492 0.06458 31 10 C 1S 0.44836 0.23933 0.07479 -0.13722 0.16822 32 1PX 0.02771 -0.02363 -0.01120 0.10050 -0.07099 33 1PY 0.07320 0.06764 0.15747 -0.08998 0.12399 34 1PZ 0.02370 0.01398 0.01432 0.00638 0.04165 35 11 H 1S -0.12671 -0.01342 0.26241 0.01241 -0.08656 36 12 H 1S -0.06027 0.20734 -0.06078 -0.13278 0.13431 37 13 S 1S -0.03027 0.06118 0.04380 0.46204 0.33478 38 1PX -0.02303 0.07727 0.01187 0.05090 -0.05084 39 1PY 0.02040 -0.08511 -0.02010 -0.04635 0.03648 40 1PZ 0.02107 -0.02641 -0.01386 -0.10060 -0.02775 41 1D 0 0.00421 -0.01040 -0.00287 -0.01927 -0.00297 42 1D+1 0.00121 -0.00077 -0.00024 -0.00327 0.00058 43 1D-1 0.00159 0.00662 0.00010 -0.00573 -0.00302 44 1D+2 -0.00110 0.01074 0.00001 -0.00032 -0.00642 45 1D-2 0.00315 -0.00993 -0.00275 -0.00222 0.00944 46 14 O 1S 0.04830 -0.16175 -0.02212 -0.38048 -0.24477 47 1PX 0.03444 0.04530 -0.00681 -0.08658 -0.04744 48 1PY 0.02597 0.00021 -0.00489 -0.19421 -0.12081 49 1PZ 0.01495 0.00195 0.00087 0.04400 0.07614 50 15 O 1S 0.03773 -0.08435 -0.03902 -0.41642 -0.30836 51 1PX -0.00520 0.02368 0.00373 0.01583 -0.01949 52 1PY 0.00663 -0.02097 -0.00743 -0.01837 0.01399 53 1PZ 0.00115 -0.00918 -0.01244 -0.17903 -0.17932 54 16 H 1S -0.10174 0.24874 0.07826 0.07522 -0.17860 55 17 H 1S -0.09620 0.23989 0.11996 0.04865 -0.16342 56 18 H 1S 0.22324 0.13149 0.07689 -0.09288 0.13897 57 19 H 1S 0.22401 0.13002 0.09940 -0.10005 0.11263 11 12 13 14 15 O O O O O Eigenvalues -- -0.63238 -0.58163 -0.58119 -0.57479 -0.54423 1 1 C 1S 0.00151 0.00233 0.17878 0.00927 -0.01817 2 1PX 0.24121 -0.28703 0.14534 0.08269 0.10003 3 1PY -0.24356 -0.22609 -0.13475 0.06297 -0.09566 4 1PZ 0.01070 -0.04369 0.00612 0.09582 0.05052 5 2 C 1S 0.07255 0.02051 -0.16726 -0.02047 -0.01829 6 1PX -0.05971 0.37298 0.00523 -0.12168 -0.03343 7 1PY -0.27503 -0.04882 0.28385 -0.00503 -0.09827 8 1PZ -0.02798 0.05804 0.02652 0.09535 0.05731 9 3 C 1S 0.10911 -0.04466 0.23989 0.00092 -0.00133 10 1PX -0.13454 -0.15130 -0.07697 -0.00007 0.01830 11 1PY 0.03861 0.29344 -0.02571 -0.12099 0.06272 12 1PZ -0.00190 0.03517 -0.01176 0.18276 0.11911 13 4 C 1S 0.11136 -0.02218 -0.21860 -0.00095 0.04302 14 1PX -0.23632 -0.26221 0.07937 0.05145 0.07566 15 1PY 0.02129 -0.24709 -0.19562 0.04864 -0.10275 16 1PZ -0.01936 0.02815 -0.00877 0.33646 0.06714 17 5 C 1S 0.01908 0.02993 0.14903 0.01278 0.01398 18 1PX 0.06553 0.36465 0.08410 -0.13489 -0.03680 19 1PY 0.30303 -0.07131 0.30972 -0.01425 -0.07595 20 1PZ 0.04105 0.08362 0.04082 0.15744 0.03293 21 6 C 1S 0.04417 -0.00973 -0.19137 -0.00698 -0.00676 22 1PX 0.35496 -0.22767 -0.09920 0.01224 0.03123 23 1PY 0.18134 0.29930 -0.04448 -0.11087 0.05837 24 1PZ 0.06385 0.02193 -0.01576 0.09113 0.04730 25 7 H 1S 0.22670 -0.05699 0.23086 0.02512 0.09216 26 8 H 1S 0.21385 0.00144 -0.28152 -0.00025 0.06110 27 9 C 1S -0.12021 0.05657 -0.01789 0.00584 -0.00283 28 1PX 0.14182 -0.09564 0.17868 0.03115 -0.06025 29 1PY 0.14478 0.12011 0.15677 -0.08230 -0.11335 30 1PZ 0.06610 -0.03365 0.05088 0.14272 0.19106 31 10 C 1S -0.06448 0.05666 0.00323 -0.02253 -0.00749 32 1PX 0.11429 -0.13086 -0.17112 -0.08719 -0.11704 33 1PY -0.23577 -0.13686 0.27267 -0.09083 0.03356 34 1PZ -0.00702 0.17697 0.01917 0.60409 -0.02322 35 11 H 1S 0.21555 0.00938 0.31253 -0.00745 -0.04843 36 12 H 1S 0.28432 -0.07272 -0.17527 -0.01398 0.03719 37 13 S 1S 0.01864 -0.02992 0.02012 -0.03316 0.03224 38 1PX -0.04425 0.11566 -0.04834 -0.00197 -0.06189 39 1PY 0.06784 -0.04870 0.04418 0.06932 -0.34790 40 1PZ 0.00649 -0.00564 0.03545 -0.00546 0.24116 41 1D 0 0.00284 -0.00960 0.00730 -0.01096 0.06853 42 1D+1 -0.00095 0.00496 -0.00017 0.00344 0.01291 43 1D-1 -0.00323 0.00552 0.00557 -0.00230 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0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84494 37 13 S 1S 0.00000 1.86749 38 1PX 0.00000 0.00000 0.97404 39 1PY 0.00000 0.00000 0.00000 0.83334 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.78699 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.09941 42 1D+1 0.00000 0.08395 43 1D-1 0.00000 0.00000 0.11743 44 1D+2 0.00000 0.00000 0.00000 0.02222 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.02554 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.94545 47 1PX 0.00000 1.56831 48 1PY 0.00000 0.00000 1.50776 49 1PZ 0.00000 0.00000 0.00000 1.71146 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.88501 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.74518 52 1PY 0.00000 1.70439 53 1PZ 0.00000 0.00000 1.34322 54 16 H 1S 0.00000 0.00000 0.00000 0.84281 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.84299 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 0.85419 57 19 H 1S 0.00000 0.86167 Gross orbital populations: 1 1 1 C 1S 1.10624 2 1PX 1.02096 3 1PY 1.00008 4 1PZ 0.94154 5 2 C 1S 1.11271 6 1PX 0.98998 7 1PY 1.08516 8 1PZ 1.06742 9 3 C 1S 1.08529 10 1PX 0.93228 11 1PY 0.90612 12 1PZ 0.84285 13 4 C 1S 1.09933 14 1PX 0.96153 15 1PY 1.01607 16 1PZ 1.14573 17 5 C 1S 1.10012 18 1PX 0.95147 19 1PY 1.05621 20 1PZ 0.98941 21 6 C 1S 1.10224 22 1PX 1.05046 23 1PY 0.99329 24 1PZ 1.05330 25 7 H 1S 0.85614 26 8 H 1S 0.83688 27 9 C 1S 1.15998 28 1PX 1.10462 29 1PY 1.17640 30 1PZ 1.16637 31 10 C 1S 1.17273 32 1PX 0.61768 33 1PY 0.91474 34 1PZ 1.05578 35 11 H 1S 0.86110 36 12 H 1S 0.84494 37 13 S 1S 1.86749 38 1PX 0.97404 39 1PY 0.83334 40 1PZ 0.78699 41 1D 0 0.09941 42 1D+1 0.08395 43 1D-1 0.11743 44 1D+2 0.02222 45 1D-2 0.02554 46 14 O 1S 1.94545 47 1PX 1.56831 48 1PY 1.50776 49 1PZ 1.71146 50 15 O 1S 1.88501 51 1PX 1.74518 52 1PY 1.70439 53 1PZ 1.34322 54 16 H 1S 0.84281 55 17 H 1S 0.84299 56 18 H 1S 0.85419 57 19 H 1S 0.86167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.068822 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.255278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.766537 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.222663 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.097211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.199290 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 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.856143 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836882 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.607372 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.760921 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861097 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844938 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 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 S 4.810409 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.732990 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.677793 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842806 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842989 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854185 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.861674 Mulliken charges: 1 1 C -0.068822 2 C -0.255278 3 C 0.233463 4 C -0.222663 5 C -0.097211 6 C -0.199290 7 H 0.143857 8 H 0.163118 9 C -0.607372 10 C 0.239079 11 H 0.138903 12 H 0.155062 13 S 1.189591 14 O -0.732990 15 O -0.677793 16 H 0.157194 17 H 0.157011 18 H 0.145815 19 H 0.138326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.075036 2 C -0.092159 3 C 0.233463 4 C -0.222663 5 C 0.041691 6 C -0.044229 9 C -0.293167 10 C 0.523220 13 S 1.189591 14 O -0.732990 15 O -0.677793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7240 Y= 0.4684 Z= -1.9889 Tot= 3.4052 N-N= 3.294972103563D+02 E-N=-5.886979617720D+02 KE=-3.370171084472D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.121410 -0.871537 2 O -1.109733 -1.103087 3 O -1.008088 -0.995245 4 O -0.985909 -0.994673 5 O -0.947939 -0.779103 6 O -0.896515 -0.890204 7 O -0.840391 -0.854682 8 O -0.788223 -0.778684 9 O -0.755423 -0.669645 10 O -0.713131 -0.678574 11 O -0.632378 -0.621181 12 O -0.581633 -0.518010 13 O -0.581192 -0.596086 14 O -0.574789 -0.562673 15 O -0.544229 -0.425969 16 O -0.531313 -0.502017 17 O -0.521537 -0.488604 18 O -0.512010 -0.493787 19 O -0.494105 -0.411449 20 O -0.477739 -0.378922 21 O -0.469447 -0.459312 22 O -0.458469 -0.443232 23 O -0.450445 -0.432847 24 O -0.409187 -0.293823 25 O -0.390414 -0.256392 26 O -0.369313 -0.325352 27 O -0.367375 -0.338259 28 O -0.352864 -0.380806 29 O -0.308592 -0.306699 30 V -0.063349 -0.301910 31 V -0.005710 -0.283967 32 V -0.001953 -0.220119 33 V 0.012356 -0.242258 34 V 0.039025 -0.090000 35 V 0.057214 -0.090778 36 V 0.085264 -0.242755 37 V 0.108328 -0.212917 38 V 0.141565 -0.202428 39 V 0.155047 -0.262612 40 V 0.161562 -0.198855 41 V 0.163188 -0.249630 42 V 0.170171 -0.206128 43 V 0.172470 -0.199657 44 V 0.176626 -0.205264 45 V 0.179789 -0.201680 46 V 0.195821 -0.234123 47 V 0.201037 -0.243008 48 V 0.204563 -0.087407 49 V 0.213104 -0.220311 50 V 0.214319 -0.129072 51 V 0.218463 -0.222583 52 V 0.219464 -0.209366 53 V 0.223009 -0.226706 54 V 0.224144 -0.122648 55 V 0.228643 -0.102077 56 V 0.245805 -0.262570 57 V 0.264973 -0.019856 Total kinetic energy from orbitals=-3.370171084472D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002674650 -0.001948536 -0.000730404 2 6 0.004757134 -0.000471854 0.001060361 3 6 -0.033859047 0.000154364 0.000828513 4 6 -0.028724975 -0.000992867 -0.007079784 5 6 0.000250220 0.004228127 -0.000107671 6 6 -0.001520997 0.002648345 0.000334451 7 1 0.000380403 -0.000200333 0.000002468 8 1 -0.000444217 -0.000195279 -0.000073736 9 6 -0.027591587 -0.014596595 -0.012631974 10 6 0.002625178 -0.008780999 -0.003135769 11 1 0.000817792 0.000140623 0.000048470 12 1 -0.000274809 0.000194662 -0.000054474 13 16 0.103345955 0.049595269 -0.005786814 14 8 0.041596967 -0.013653627 0.042750416 15 8 -0.009863757 -0.003393835 -0.006820975 16 1 -0.001520656 0.005246491 0.008209036 17 1 -0.004634976 0.011679837 0.000179456 18 1 -0.021390932 -0.014071953 -0.010166140 19 1 -0.021273045 -0.015581839 -0.006825430 ------------------------------------------------------------------- Cartesian Forces: Max 0.103345955 RMS 0.019710390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083488248 RMS 0.014421681 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00639 0.00882 0.01405 0.01496 0.01647 Eigenvalues --- 0.02054 0.02068 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.02950 0.04914 0.05986 0.07085 Eigenvalues --- 0.07973 0.11976 0.12195 0.12549 0.13282 Eigenvalues --- 0.14459 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20698 0.22000 0.22302 0.22760 0.24218 Eigenvalues --- 0.24681 0.31350 0.32397 0.32487 0.32646 Eigenvalues --- 0.32708 0.32797 0.34832 0.34948 0.34952 Eigenvalues --- 0.35014 0.36423 0.40496 0.41166 0.44298 Eigenvalues --- 0.45150 0.45827 0.46531 0.899541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.03388445D-02 EMin= 6.38602082D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.04253638 RMS(Int)= 0.00276901 Iteration 2 RMS(Cart)= 0.00237136 RMS(Int)= 0.00190075 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00190074 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00190074 Iteration 1 RMS(Cart)= 0.00014618 RMS(Int)= 0.00003347 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00003472 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00003493 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 -0.00157 0.00000 -0.00335 -0.00327 2.62963 R2 2.64564 0.00233 0.00000 0.00205 0.00208 2.64772 R3 2.05753 0.00043 0.00000 0.00089 0.00089 2.05843 R4 2.66247 0.00247 0.00000 0.00518 0.00523 2.66771 R5 2.05760 0.00023 0.00000 0.00049 0.00049 2.05809 R6 2.65458 0.00235 0.00000 0.01136 0.01148 2.66607 R7 2.81652 -0.02606 0.00000 -0.05243 -0.05151 2.76501 R8 2.65768 0.00087 0.00000 0.00230 0.00222 2.65991 R9 2.84450 -0.02445 0.00000 -0.05246 -0.05318 2.79132 R10 2.63332 -0.00225 0.00000 -0.00458 -0.00463 2.62869 R11 2.05949 0.00021 0.00000 0.00044 0.00044 2.05993 R12 2.05652 -0.00017 0.00000 -0.00036 -0.00036 2.05616 R13 4.28406 -0.06325 0.00000 0.00000 0.00000 4.28406 R14 2.09678 -0.00889 0.00000 -0.01987 -0.01987 2.07691 R15 2.09409 -0.01018 0.00000 -0.02267 -0.02267 2.07142 R16 4.15740 -0.08349 0.00000 0.00000 0.00000 4.15740 R17 2.10124 -0.00996 0.00000 -0.02242 -0.02242 2.07881 R18 2.09962 -0.01088 0.00000 -0.02444 -0.02444 2.07519 R19 3.18850 -0.05797 0.00000 -0.12068 -0.12074 3.06776 R20 2.76654 -0.00681 0.00000 -0.00594 -0.00594 2.76060 A1 2.09270 0.00100 0.00000 0.00194 0.00202 2.09472 A2 2.09568 -0.00045 0.00000 -0.00077 -0.00081 2.09488 A3 2.09479 -0.00055 0.00000 -0.00117 -0.00121 2.09358 A4 2.10868 -0.00025 0.00000 0.00340 0.00351 2.11219 A5 2.08676 0.00057 0.00000 0.00013 0.00007 2.08683 A6 2.08775 -0.00032 0.00000 -0.00352 -0.00358 2.08417 A7 2.08045 -0.00200 0.00000 -0.00854 -0.00893 2.07152 A8 2.05706 0.00064 0.00000 -0.01352 -0.01394 2.04312 A9 2.14550 0.00135 0.00000 0.02203 0.02284 2.16833 A10 2.08625 0.00199 0.00000 0.00340 0.00379 2.09004 A11 2.16007 0.00668 0.00000 0.03533 0.03435 2.19443 A12 2.03650 -0.00868 0.00000 -0.03879 -0.03822 1.99828 A13 2.10883 -0.00128 0.00000 -0.00040 -0.00056 2.10827 A14 2.08852 0.00146 0.00000 0.00357 0.00365 2.09217 A15 2.08583 -0.00019 0.00000 -0.00317 -0.00310 2.08273 A16 2.08945 0.00054 0.00000 0.00022 0.00017 2.08961 A17 2.09643 0.00003 0.00000 0.00113 0.00115 2.09758 A18 2.09731 -0.00057 0.00000 -0.00135 -0.00132 2.09599 A19 2.29096 -0.03081 0.00000 -0.09479 -0.09371 2.19725 A20 1.91349 0.00802 0.00000 0.03244 0.03178 1.94527 A21 1.93644 0.01197 0.00000 0.03738 0.03436 1.97079 A22 1.65872 0.00681 0.00000 0.01386 0.01368 1.67241 A23 1.75955 0.00656 0.00000 -0.00193 -0.00263 1.75692 A24 1.85354 0.00044 0.00000 0.03004 0.02889 1.88244 A25 2.02463 -0.00273 0.00000 -0.02338 -0.02395 2.00069 A26 1.92876 0.01514 0.00000 0.08096 0.07462 2.00338 A27 1.95184 0.01498 0.00000 0.07678 0.07120 2.02304 A28 1.86243 -0.01891 0.00000 -0.11025 -0.10817 1.75426 A29 1.77884 -0.01682 0.00000 -0.10362 -0.10173 1.67711 A30 1.90897 0.00532 0.00000 0.06535 0.05287 1.96184 A31 1.52043 0.02550 0.00000 0.06126 0.06039 1.58083 A32 1.69942 0.01466 0.00000 0.05989 0.05823 1.75764 A33 1.91637 0.00532 0.00000 0.03931 0.03657 1.95295 A34 2.04700 -0.00894 0.00000 -0.04476 -0.04561 2.00139 D1 -0.00023 0.00004 0.00000 0.00025 0.00032 0.00009 D2 -3.13877 -0.00035 0.00000 -0.00237 -0.00236 -3.14114 D3 3.13924 0.00021 0.00000 0.00150 0.00157 3.14081 D4 0.00070 -0.00018 0.00000 -0.00111 -0.00112 -0.00042 D5 0.00185 0.00021 0.00000 0.00102 0.00108 0.00293 D6 3.14078 0.00008 0.00000 0.00089 0.00086 -3.14154 D7 -3.13762 0.00004 0.00000 -0.00024 -0.00017 -3.13779 D8 0.00131 -0.00009 0.00000 -0.00037 -0.00038 0.00093 D9 0.00013 -0.00054 0.00000 -0.00372 -0.00388 -0.00375 D10 3.12195 -0.00079 0.00000 -0.00549 -0.00547 3.11648 D11 3.13867 -0.00015 0.00000 -0.00110 -0.00119 3.13748 D12 -0.02270 -0.00040 0.00000 -0.00287 -0.00278 -0.02548 D13 -0.00164 0.00079 0.00000 0.00589 0.00604 0.00440 D14 -3.11341 0.00158 0.00000 0.00912 0.00960 -3.10381 D15 -3.12240 0.00106 0.00000 0.00820 0.00822 -3.11418 D16 0.04902 0.00185 0.00000 0.01143 0.01178 0.06080 D17 2.83340 0.00060 0.00000 -0.00726 -0.00671 2.82669 D18 -1.42668 -0.00489 0.00000 -0.02632 -0.02672 -1.45340 D19 0.61512 0.00768 0.00000 0.05258 0.05365 0.66876 D20 -0.32876 0.00030 0.00000 -0.00949 -0.00881 -0.33757 D21 1.69434 -0.00519 0.00000 -0.02855 -0.02882 1.66552 D22 -2.54704 0.00738 0.00000 0.05035 0.05154 -2.49550 D23 0.00330 -0.00055 0.00000 -0.00471 -0.00477 -0.00147 D24 -3.13606 -0.00014 0.00000 -0.00186 -0.00184 -3.13790 D25 3.11714 -0.00104 0.00000 -0.00652 -0.00680 3.11034 D26 -0.02222 -0.00062 0.00000 -0.00367 -0.00387 -0.02609 D27 -0.22543 0.00091 0.00000 0.00278 0.00273 -0.22270 D28 1.89692 -0.01422 0.00000 -0.09678 -0.10127 1.79565 D29 -2.25516 0.01369 0.00000 0.09742 0.10139 -2.15377 D30 2.94520 0.00152 0.00000 0.00531 0.00554 2.95074 D31 -1.21562 -0.01361 0.00000 -0.09425 -0.09846 -1.31409 D32 0.91548 0.01429 0.00000 0.09995 0.10420 1.01968 D33 -0.00340 0.00005 0.00000 0.00123 0.00116 -0.00224 D34 3.14085 0.00018 0.00000 0.00136 0.00137 -3.14096 D35 3.13596 -0.00036 0.00000 -0.00161 -0.00174 3.13422 D36 -0.00297 -0.00023 0.00000 -0.00148 -0.00153 -0.00450 D37 0.74532 0.00519 0.00000 0.04319 0.04470 0.79002 D38 -1.16759 -0.00311 0.00000 -0.00331 -0.00454 -1.17213 D39 -1.37948 0.00584 0.00000 0.04143 0.04287 -1.33661 D40 2.99080 -0.00245 0.00000 -0.00507 -0.00637 2.98443 D41 3.02614 0.00283 0.00000 0.00763 0.01034 3.03648 D42 1.11323 -0.00546 0.00000 -0.03888 -0.03890 1.07433 D43 0.83164 -0.00069 0.00000 0.01350 0.01274 0.84437 D44 -1.32565 -0.00374 0.00000 0.01029 0.01192 -1.31373 D45 2.95617 0.00455 0.00000 0.02299 0.02041 2.97658 D46 -0.77926 -0.01608 0.00000 -0.05016 -0.05070 -0.82996 D47 0.91017 0.00855 0.00000 0.03503 0.03636 0.94653 Item Value Threshold Converged? Maximum Force 0.058794 0.000450 NO RMS Force 0.009969 0.000300 NO Maximum Displacement 0.173114 0.001800 NO RMS Displacement 0.042651 0.001200 NO Predicted change in Energy=-2.268869D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.288544 -0.723295 0.259554 2 6 0 2.057497 -1.314863 -0.006824 3 6 0 0.887245 -0.535087 -0.130627 4 6 0 0.985680 0.863587 0.025708 5 6 0 2.236769 1.450075 0.294105 6 6 0 3.380501 0.666748 0.409341 7 1 0 4.181198 -1.340571 0.352579 8 1 0 1.994407 -2.396067 -0.121457 9 6 0 -0.354454 -1.243088 -0.443378 10 6 0 -0.139813 1.818755 -0.026723 11 1 0 2.314533 2.530204 0.418685 12 1 0 4.341732 1.132103 0.617614 13 16 0 -2.453352 -0.437005 -0.153106 14 8 0 -2.017100 0.981579 -0.810898 15 8 0 -2.517171 -0.364887 1.304563 16 1 0 -0.452939 -1.424318 -1.522902 17 1 0 -0.435565 -2.209047 0.068367 18 1 0 -0.478141 2.187035 0.953091 19 1 0 -0.052113 2.623438 -0.768820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391541 0.000000 3 C 2.440062 1.411690 0.000000 4 C 2.806432 2.428064 1.410822 0.000000 5 C 2.414739 2.787038 2.437720 1.407561 0.000000 6 C 1.401111 2.418743 2.819982 2.433329 1.391044 7 H 1.089272 2.154052 3.425262 3.895702 3.401754 8 H 2.148982 1.089092 2.165442 3.415338 3.876112 9 C 3.746429 2.452190 1.463179 2.540488 3.809389 10 C 4.277570 3.827287 2.570255 1.477101 2.426313 11 H 3.399894 3.877069 3.425624 2.167462 1.090066 12 H 2.163311 3.405187 3.908052 3.418411 2.153284 13 S 5.763820 4.597803 3.342112 3.681094 5.075264 14 O 5.674709 4.745790 3.346380 3.119378 4.419946 15 O 5.909893 4.852812 3.698485 3.926142 5.187973 16 H 4.203246 2.934751 2.127264 3.114856 4.335687 17 H 4.014100 2.649637 2.142795 3.385681 4.536684 18 H 4.810295 4.428791 3.232440 2.180442 2.889310 19 H 4.839232 4.532252 3.356481 2.192114 2.783087 6 7 8 9 10 6 C 0.000000 7 H 2.161866 0.000000 8 H 3.403504 2.474033 0.000000 9 C 4.280711 4.605995 2.636312 0.000000 10 C 3.729595 5.366223 4.725314 3.097508 0.000000 11 H 2.146822 4.297872 4.966123 4.701529 2.593908 12 H 1.088071 2.492014 4.301644 5.368556 4.579400 13 S 5.963929 6.714864 4.860194 2.267025 3.233711 14 O 5.542761 6.720488 5.289235 2.801536 2.200000 15 O 6.053778 6.835670 5.149132 2.916142 3.491769 16 H 4.775079 4.999967 2.982926 1.099053 3.585264 17 H 4.790493 4.706329 2.444540 1.096147 4.039765 18 H 4.182829 5.874867 5.317233 3.705559 1.100060 19 H 4.123050 5.906930 5.459190 3.891960 1.098141 11 12 13 14 15 11 H 0.000000 12 H 2.470585 0.000000 13 S 5.644820 7.016357 0.000000 14 O 4.761634 6.519052 1.623387 0.000000 15 O 5.701903 7.053895 1.460846 2.556994 0.000000 16 H 5.202586 5.840031 2.617781 2.956668 3.657596 17 H 5.490561 5.855555 2.694559 3.668031 3.043385 18 H 2.863980 4.945362 3.465647 2.633092 3.285344 19 H 2.649505 4.842742 3.938447 2.560985 4.393805 16 17 18 19 16 H 0.000000 17 H 1.774328 0.000000 18 H 4.378704 4.484427 0.000000 19 H 4.136862 4.919434 1.826726 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 3.141733 -0.926533 0.100295 2 6 0 1.875144 -1.460809 -0.115779 3 6 0 0.738689 -0.627546 -0.199516 4 6 0 0.908195 0.765581 -0.055015 5 6 0 2.194630 1.293852 0.162345 6 6 0 3.304120 0.458252 0.238549 7 1 0 4.007505 -1.584587 0.162888 8 1 0 1.757328 -2.538310 -0.221762 9 6 0 -0.545738 -1.277811 -0.460860 10 6 0 -0.172671 1.772224 -0.070133 11 1 0 2.327422 2.369631 0.277717 12 1 0 4.293274 0.878870 0.407524 13 16 0 -2.592109 -0.373132 -0.095725 14 8 0 -2.115560 1.020860 -0.777688 15 8 0 -2.596783 -0.292383 1.362880 16 1 0 -0.693726 -1.458461 -1.534816 17 1 0 -0.652244 -2.236892 0.059099 18 1 0 -0.455779 2.159795 0.919701 19 1 0 -0.075912 2.568995 -0.819604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1751864 0.5902997 0.5094260 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 330.9528862687 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.009499 0.000138 -0.005727 Ang= 1.27 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) = 0.768104436481E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0023 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 -0.001965711 -0.002066325 -0.000554792 2 6 0.006636441 0.000887893 0.001407371 3 6 -0.017504232 0.006022033 0.002497598 4 6 -0.018109019 -0.004938466 -0.005139360 5 6 0.003203884 0.002697734 0.000588744 6 6 -0.000326798 0.002018515 0.000467204 7 1 0.000417938 -0.000066773 0.000058101 8 1 -0.000443925 -0.000198417 -0.000107296 9 6 -0.042469942 -0.001864422 -0.005696131 10 6 -0.021233009 -0.010304866 -0.009708021 11 1 0.000564854 0.000237298 -0.000044958 12 1 0.000053773 -0.000020964 -0.000076844 13 16 0.081116136 0.025696873 -0.010832065 14 8 0.046924535 -0.004008666 0.038376280 15 8 -0.003990205 -0.002707934 -0.004488091 16 1 -0.001790626 0.003368627 0.004358152 17 1 -0.003531446 0.006351361 0.000834519 18 1 -0.014229011 -0.010448973 -0.006104762 19 1 -0.013323638 -0.010654527 -0.005835651 ------------------------------------------------------------------- Cartesian Forces: Max 0.081116136 RMS 0.016302816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075863204 RMS 0.011495665 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.68D-02 DEPred=-2.27D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 5.0454D-01 1.1356D+00 Trust test= 1.18D+00 RLast= 3.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.00930 0.01405 0.01534 0.01653 Eigenvalues --- 0.02054 0.02068 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.03372 0.05191 0.05260 0.06108 Eigenvalues --- 0.08133 0.11542 0.11893 0.11973 0.12335 Eigenvalues --- 0.14323 0.15995 0.16000 0.16000 0.16002 Eigenvalues --- 0.19439 0.20846 0.22000 0.22758 0.24137 Eigenvalues --- 0.24672 0.29189 0.31949 0.32430 0.32563 Eigenvalues --- 0.32724 0.33011 0.34659 0.34833 0.34948 Eigenvalues --- 0.34952 0.35016 0.40492 0.41170 0.44711 Eigenvalues --- 0.45135 0.45830 0.46525 0.898751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.84837706D-03 EMin= 6.47349106D-03 Quartic linear search produced a step of 1.46060. Iteration 1 RMS(Cart)= 0.08016195 RMS(Int)= 0.01152807 Iteration 2 RMS(Cart)= 0.00859506 RMS(Int)= 0.00857111 Iteration 3 RMS(Cart)= 0.00006674 RMS(Int)= 0.00857089 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00857089 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00857089 Iteration 1 RMS(Cart)= 0.00063403 RMS(Int)= 0.00014136 Iteration 2 RMS(Cart)= 0.00004979 RMS(Int)= 0.00014637 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00014717 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00014723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62963 -0.00128 -0.00477 -0.00299 -0.00735 2.62228 R2 2.64772 0.00139 0.00303 -0.00094 0.00231 2.65003 R3 2.05843 0.00039 0.00131 0.00101 0.00231 2.06074 R4 2.66771 0.00444 0.00764 0.01731 0.02516 2.69287 R5 2.05809 0.00023 0.00071 0.00072 0.00143 2.05952 R6 2.66607 -0.00186 0.01677 -0.00928 0.00755 2.67362 R7 2.76501 -0.00745 -0.07524 0.05848 -0.01286 2.75215 R8 2.65991 0.00426 0.00324 0.02159 0.02442 2.68432 R9 2.79132 -0.01235 -0.07767 0.01697 -0.06410 2.72721 R10 2.62869 -0.00102 -0.00676 0.00083 -0.00613 2.62256 R11 2.05993 0.00027 0.00064 0.00107 0.00171 2.06164 R12 2.05616 0.00002 -0.00053 0.00084 0.00031 2.05647 R13 4.28406 -0.05984 0.00000 0.00000 0.00000 4.28406 R14 2.07691 -0.00468 -0.02903 0.00270 -0.02633 2.05058 R15 2.07142 -0.00495 -0.03312 0.00612 -0.02700 2.04441 R16 4.15740 -0.07586 0.00000 0.00000 0.00000 4.15740 R17 2.07881 -0.00456 -0.03275 0.00816 -0.02459 2.05422 R18 2.07519 -0.00493 -0.03569 0.00929 -0.02640 2.04878 R19 3.06776 -0.04028 -0.17635 -0.05296 -0.22894 2.83882 R20 2.76060 -0.00444 -0.00868 -0.00179 -0.01047 2.75013 A1 2.09472 0.00042 0.00295 -0.00274 0.00053 2.09526 A2 2.09488 -0.00002 -0.00118 0.00378 0.00244 2.09731 A3 2.09358 -0.00040 -0.00177 -0.00104 -0.00297 2.09061 A4 2.11219 0.00108 0.00512 0.01582 0.02125 2.13343 A5 2.08683 -0.00009 0.00011 -0.00503 -0.00508 2.08175 A6 2.08417 -0.00099 -0.00522 -0.01079 -0.01617 2.06800 A7 2.07152 -0.00223 -0.01304 -0.01446 -0.02904 2.04248 A8 2.04312 0.00328 -0.02037 0.01471 -0.00688 2.03624 A9 2.16833 -0.00105 0.03336 -0.00023 0.03591 2.20424 A10 2.09004 0.00146 0.00554 0.00036 0.00799 2.09803 A11 2.19443 0.00118 0.05018 -0.00874 0.03588 2.23030 A12 1.99828 -0.00266 -0.05582 0.00853 -0.04387 1.95441 A13 2.10827 -0.00045 -0.00082 0.00757 0.00580 2.11408 A14 2.09217 0.00077 0.00533 -0.00281 0.00299 2.09516 A15 2.08273 -0.00032 -0.00452 -0.00474 -0.00880 2.07393 A16 2.08961 -0.00028 0.00024 -0.00654 -0.00660 2.08301 A17 2.09758 0.00010 0.00168 -0.00002 0.00181 2.09939 A18 2.09599 0.00018 -0.00193 0.00657 0.00480 2.10079 A19 2.19725 -0.01931 -0.13688 -0.02293 -0.15443 2.04281 A20 1.94527 0.00518 0.04642 0.02406 0.06674 2.01202 A21 1.97079 0.00748 0.05018 0.00812 0.04222 2.01301 A22 1.67241 0.00397 0.01999 -0.00637 0.01315 1.68556 A23 1.75692 0.00324 -0.00384 -0.01480 -0.02084 1.73608 A24 1.88244 0.00009 0.04220 0.01262 0.04920 1.93164 A25 2.00069 -0.00017 -0.03498 0.00088 -0.03587 1.96481 A26 2.00338 0.00751 0.10899 0.00789 0.07935 2.08272 A27 2.02304 0.00788 0.10399 0.00360 0.07559 2.09863 A28 1.75426 -0.01273 -0.15799 -0.04628 -0.19015 1.56411 A29 1.67711 -0.01126 -0.14859 -0.03141 -0.16668 1.51043 A30 1.96184 0.00246 0.07722 0.05093 0.07404 2.03588 A31 1.58083 0.01705 0.08821 -0.00725 0.07503 1.65585 A32 1.75764 0.00656 0.08505 -0.04340 0.03640 1.79404 A33 1.95295 0.00159 0.05342 0.00544 0.05357 2.00652 A34 2.00139 -0.00362 -0.06662 0.00017 -0.07028 1.93111 D1 0.00009 -0.00003 0.00047 -0.00443 -0.00359 -0.00350 D2 -3.14114 -0.00019 -0.00345 -0.00151 -0.00507 3.13698 D3 3.14081 0.00008 0.00229 -0.00202 0.00062 3.14143 D4 -0.00042 -0.00008 -0.00164 0.00090 -0.00085 -0.00127 D5 0.00293 0.00009 0.00157 0.00114 0.00305 0.00598 D6 -3.14154 0.00009 0.00126 0.00612 0.00721 -3.13433 D7 -3.13779 -0.00001 -0.00024 -0.00128 -0.00115 -3.13894 D8 0.00093 -0.00001 -0.00055 0.00371 0.00301 0.00394 D9 -0.00375 -0.00017 -0.00567 0.00407 -0.00254 -0.00628 D10 3.11648 -0.00040 -0.00799 0.00528 -0.00289 3.11359 D11 3.13748 -0.00001 -0.00174 0.00115 -0.00107 3.13641 D12 -0.02548 -0.00024 -0.00406 0.00237 -0.00143 -0.02691 D13 0.00440 0.00031 0.00882 -0.00051 0.00915 0.01355 D14 -3.10381 0.00074 0.01403 -0.00632 0.01033 -3.09347 D15 -3.11418 0.00050 0.01201 -0.00199 0.01022 -3.10396 D16 0.06080 0.00092 0.01721 -0.00780 0.01141 0.07221 D17 2.82669 -0.00006 -0.00979 -0.02613 -0.03138 2.79531 D18 -1.45340 -0.00403 -0.03903 -0.02943 -0.07033 -1.52373 D19 0.66876 0.00531 0.07836 0.01063 0.09332 0.76209 D20 -0.33757 -0.00031 -0.01286 -0.02501 -0.03272 -0.37029 D21 1.66552 -0.00428 -0.04209 -0.02832 -0.07167 1.59385 D22 -2.49550 0.00506 0.07529 0.01174 0.09199 -2.40351 D23 -0.00147 -0.00026 -0.00696 -0.00278 -0.01007 -0.01153 D24 -3.13790 -0.00010 -0.00269 -0.00677 -0.00930 3.13599 D25 3.11034 -0.00058 -0.00993 0.00210 -0.00975 3.10060 D26 -0.02609 -0.00041 -0.00566 -0.00189 -0.00898 -0.03507 D27 -0.22270 0.00064 0.00399 0.02355 0.02742 -0.19529 D28 1.79565 -0.01082 -0.14792 -0.03120 -0.19289 1.60276 D29 -2.15377 0.01009 0.14809 0.06134 0.22014 -1.93363 D30 2.95074 0.00098 0.00809 0.01812 0.02778 2.97853 D31 -1.31409 -0.01049 -0.14381 -0.03663 -0.19252 -1.50661 D32 1.01968 0.01042 0.15219 0.05592 0.22051 1.24019 D33 -0.00224 0.00005 0.00170 0.00244 0.00371 0.00147 D34 -3.14096 0.00005 0.00201 -0.00253 -0.00045 -3.14142 D35 3.13422 -0.00011 -0.00254 0.00642 0.00298 3.13720 D36 -0.00450 -0.00011 -0.00223 0.00144 -0.00118 -0.00568 D37 0.79002 0.00321 0.06528 0.04703 0.11617 0.90619 D38 -1.17213 -0.00255 -0.00664 0.04684 0.03657 -1.13556 D39 -1.33661 0.00353 0.06262 0.03322 0.09980 -1.23681 D40 2.98443 -0.00223 -0.00931 0.03302 0.02020 3.00462 D41 3.03648 0.00193 0.01510 0.02428 0.04980 3.08627 D42 1.07433 -0.00383 -0.05682 0.02408 -0.02981 1.04452 D43 0.84437 -0.00119 0.01860 0.01782 0.03221 0.87659 D44 -1.31373 -0.00168 0.01741 0.03892 0.06358 -1.25015 D45 2.97658 0.00115 0.02981 0.00329 0.01921 2.99578 D46 -0.82996 -0.01247 -0.07405 -0.04014 -0.11568 -0.94564 D47 0.94653 0.00182 0.05311 -0.08957 -0.03258 0.91395 Item Value Threshold Converged? Maximum Force 0.040976 0.000450 NO RMS Force 0.006218 0.000300 NO Maximum Displacement 0.351262 0.001800 NO RMS Displacement 0.082003 0.001200 NO Predicted change in Energy=-2.009735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.285076 -0.718854 0.276652 2 6 0 2.066158 -1.311611 -0.020758 3 6 0 0.867492 -0.554399 -0.163839 4 6 0 0.965527 0.845142 0.018885 5 6 0 2.220638 1.441180 0.314186 6 6 0 3.367979 0.671111 0.442976 7 1 0 4.181732 -1.331038 0.378743 8 1 0 2.016983 -2.392453 -0.151653 9 6 0 -0.336485 -1.296039 -0.512324 10 6 0 -0.099542 1.818341 -0.016851 11 1 0 2.294094 2.521245 0.449394 12 1 0 4.323158 1.140723 0.669597 13 16 0 -2.324545 -0.296523 -0.078753 14 8 0 -1.982165 0.982092 -0.789131 15 8 0 -2.331292 -0.209298 1.373924 16 1 0 -0.499748 -1.441556 -1.575176 17 1 0 -0.481785 -2.222656 0.026829 18 1 0 -0.606282 2.087325 0.906477 19 1 0 -0.159537 2.532564 -0.830306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387651 0.000000 3 C 2.462882 1.425006 0.000000 4 C 2.809419 2.421682 1.414819 0.000000 5 C 2.408358 2.777393 2.458017 1.420481 0.000000 6 C 1.402334 2.416811 2.850006 2.445796 1.387799 7 H 1.090497 2.153052 3.446991 3.899901 3.396359 8 H 2.142997 1.089849 2.167930 3.408323 3.867199 9 C 3.751177 2.452462 1.456377 2.561654 3.835931 10 C 4.240182 3.806162 2.566448 1.443179 2.373830 11 H 3.392658 3.868305 3.445408 2.181685 1.090971 12 H 2.165652 3.403614 3.938233 3.432853 2.153412 13 S 5.636712 4.506888 3.203568 3.483892 4.881875 14 O 5.636749 4.715972 3.297324 3.059499 4.369396 15 O 5.745192 4.743184 3.565954 3.717120 4.956529 16 H 4.275097 3.002827 2.155984 3.149134 4.390940 17 H 4.063628 2.706340 2.154063 3.392073 4.561728 18 H 4.838800 4.422043 3.208784 2.191215 2.959694 19 H 4.864405 4.515171 3.320890 2.198702 2.857658 6 7 8 9 10 6 C 0.000000 7 H 2.162157 0.000000 8 H 3.400617 2.468614 0.000000 9 C 4.301782 4.605378 2.621263 0.000000 10 C 3.681206 5.329577 4.714725 3.162436 0.000000 11 H 2.139221 4.290485 4.958072 4.734607 2.537902 12 H 1.088237 2.492830 4.298398 5.389529 4.526660 13 S 5.797702 6.603875 4.821525 2.267025 3.070362 14 O 5.498985 6.686414 5.271349 2.823963 2.200000 15 O 5.841530 6.683424 5.099122 2.952658 3.320585 16 H 4.847227 5.074078 3.043774 1.085120 3.635308 17 H 4.834020 4.761009 2.510882 1.081858 4.059271 18 H 4.244437 5.906673 5.298072 3.678714 1.087048 19 H 4.186839 5.935978 5.427117 3.845858 1.084169 11 12 13 14 15 11 H 0.000000 12 H 2.464028 0.000000 13 S 5.436045 6.842343 0.000000 14 O 4.710555 6.473805 1.502237 0.000000 15 O 5.450212 6.826444 1.455308 2.494014 0.000000 16 H 5.254353 5.913340 2.623026 2.947795 3.683775 17 H 5.512591 5.900250 2.667753 3.631438 3.047778 18 H 2.968062 5.025092 3.099328 2.447382 2.910093 19 H 2.767321 4.927625 3.640855 2.393247 4.134363 16 17 18 19 16 H 0.000000 17 H 1.782375 0.000000 18 H 4.315431 4.400593 0.000000 19 H 4.057610 4.842586 1.847765 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 3.125762 -0.850210 0.137539 2 6 0 1.888129 -1.432994 -0.095277 3 6 0 0.697010 -0.661587 -0.224911 4 6 0 0.823011 0.741875 -0.097905 5 6 0 2.096786 1.327256 0.131430 6 6 0 3.235918 0.543336 0.249046 7 1 0 4.015893 -1.473157 0.231281 8 1 0 1.817697 -2.516934 -0.184072 9 6 0 -0.529789 -1.395256 -0.503710 10 6 0 -0.227500 1.730795 -0.132993 11 1 0 2.191622 2.410171 0.223722 12 1 0 4.205615 1.004893 0.424867 13 16 0 -2.485697 -0.347393 -0.039161 14 8 0 -2.148810 0.898412 -0.808053 15 8 0 -2.439998 -0.206871 1.408626 16 1 0 -0.732561 -1.576887 -1.554129 17 1 0 -0.670328 -2.298924 0.074260 18 1 0 -0.697238 2.041887 0.796653 19 1 0 -0.305032 2.415620 -0.969907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1802702 0.6177696 0.5340400 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 333.6117570094 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.019352 -0.003806 -0.008921 Ang= 2.48 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) = 0.585773622417E-01 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 1.0017 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 -0.002668711 -0.003672904 -0.000934742 2 6 0.000882918 0.002170298 0.000788754 3 6 -0.002157413 0.000529866 0.000402005 4 6 0.002921663 -0.007548644 -0.001264134 5 6 0.002415557 -0.001868381 0.000623935 6 6 -0.001961240 0.003609033 0.000083327 7 1 -0.000076668 0.000016202 0.000055302 8 1 -0.000766154 -0.000184880 -0.000276264 9 6 -0.039864014 0.021407717 0.007866717 10 6 -0.047545872 -0.014389752 -0.018171600 11 1 -0.000698493 -0.000263520 -0.000224184 12 1 -0.000128332 -0.000109678 -0.000077119 13 16 0.042851286 -0.031328376 -0.002626638 14 8 0.053622047 0.034879657 0.012250403 15 8 0.000292514 -0.002183559 0.002260603 16 1 0.000525691 0.001851104 0.001168124 17 1 -0.000428538 0.000609777 0.000918418 18 1 -0.004261127 -0.002188418 0.000904736 19 1 -0.002955115 -0.001335544 -0.003747642 ------------------------------------------------------------------- Cartesian Forces: Max 0.053622047 RMS 0.014609713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059380963 RMS 0.008064290 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.82D-02 DEPred=-2.01D-02 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 6.70D-01 DXNew= 8.4853D-01 2.0114D+00 Trust test= 9.07D-01 RLast= 6.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.01028 0.01401 0.01612 0.01678 Eigenvalues --- 0.02055 0.02068 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.04019 0.04584 0.05764 0.06114 Eigenvalues --- 0.07924 0.10687 0.10721 0.11354 0.12636 Eigenvalues --- 0.14400 0.15989 0.16000 0.16002 0.16008 Eigenvalues --- 0.19225 0.21043 0.22000 0.22786 0.23989 Eigenvalues --- 0.24700 0.30679 0.31960 0.32428 0.32576 Eigenvalues --- 0.32748 0.33062 0.34830 0.34948 0.34952 Eigenvalues --- 0.35011 0.35276 0.40525 0.41136 0.44691 Eigenvalues --- 0.45120 0.45831 0.46635 0.899151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.22887511D-03 EMin= 6.57351797D-03 Quartic linear search produced a step of 0.02157. Iteration 1 RMS(Cart)= 0.03233001 RMS(Int)= 0.00080697 Iteration 2 RMS(Cart)= 0.00074845 RMS(Int)= 0.00047835 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00047835 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62228 -0.00305 -0.00016 -0.00723 -0.00737 2.61491 R2 2.65003 0.00255 0.00005 0.00497 0.00507 2.65510 R3 2.06074 -0.00007 0.00005 -0.00017 -0.00012 2.06062 R4 2.69287 -0.00272 0.00054 -0.00562 -0.00510 2.68777 R5 2.05952 0.00025 0.00003 0.00075 0.00078 2.06030 R6 2.67362 -0.00461 0.00016 -0.00543 -0.00536 2.66826 R7 2.75215 -0.00649 -0.00028 -0.01487 -0.01517 2.73698 R8 2.68432 -0.00075 0.00053 -0.00058 -0.00008 2.68425 R9 2.72721 0.00534 -0.00138 0.02334 0.02193 2.74914 R10 2.62256 -0.00225 -0.00013 -0.00503 -0.00514 2.61742 R11 2.06164 -0.00034 0.00004 -0.00095 -0.00092 2.06072 R12 2.05647 -0.00018 0.00001 -0.00048 -0.00048 2.05599 R13 4.28406 -0.05004 0.00000 0.00000 0.00000 4.28406 R14 2.05058 -0.00147 -0.00057 -0.00438 -0.00494 2.04564 R15 2.04441 -0.00001 -0.00058 0.00031 -0.00027 2.04415 R16 4.15740 -0.05938 0.00000 0.00000 0.00000 4.15740 R17 2.05422 0.00221 -0.00053 0.00735 0.00682 2.06105 R18 2.04878 0.00210 -0.00057 0.00701 0.00644 2.05523 R19 2.83882 0.01397 -0.00494 0.03699 0.03213 2.87095 R20 2.75013 0.00212 -0.00023 0.00239 0.00216 2.75229 A1 2.09526 -0.00059 0.00001 -0.00242 -0.00240 2.09286 A2 2.09731 0.00028 0.00005 0.00116 0.00121 2.09853 A3 2.09061 0.00031 -0.00006 0.00125 0.00118 2.09179 A4 2.13343 -0.00043 0.00046 0.00074 0.00114 2.13457 A5 2.08175 0.00103 -0.00011 0.00483 0.00475 2.08651 A6 2.06800 -0.00060 -0.00035 -0.00557 -0.00589 2.06211 A7 2.04248 0.00188 -0.00063 0.00453 0.00396 2.04643 A8 2.03624 0.00014 -0.00015 -0.00858 -0.00848 2.02776 A9 2.20424 -0.00201 0.00077 0.00395 0.00441 2.20865 A10 2.09803 -0.00012 0.00017 -0.00423 -0.00400 2.09403 A11 2.23030 -0.00230 0.00077 0.00553 0.00598 2.23629 A12 1.95441 0.00243 -0.00095 -0.00130 -0.00199 1.95243 A13 2.11408 -0.00044 0.00013 0.00181 0.00186 2.11594 A14 2.09516 -0.00050 0.00006 -0.00547 -0.00537 2.08979 A15 2.07393 0.00095 -0.00019 0.00367 0.00352 2.07744 A16 2.08301 -0.00029 -0.00014 -0.00040 -0.00054 2.08248 A17 2.09939 0.00010 0.00004 -0.00019 -0.00015 2.09923 A18 2.10079 0.00019 0.00010 0.00059 0.00069 2.10147 A19 2.04281 -0.00134 -0.00333 -0.01220 -0.01594 2.02688 A20 2.01202 -0.00107 0.00144 0.00034 0.00174 2.01375 A21 2.01301 0.00122 0.00091 0.00093 0.00152 2.01453 A22 1.68556 0.00201 0.00028 0.00420 0.00459 1.69014 A23 1.73608 -0.00161 -0.00045 -0.00926 -0.00965 1.72644 A24 1.93164 0.00080 0.00106 0.01526 0.01618 1.94782 A25 1.96481 -0.00007 -0.00077 -0.00695 -0.00782 1.95699 A26 2.08272 -0.00018 0.00171 0.00669 0.00610 2.08883 A27 2.09863 0.00166 0.00163 0.00783 0.00734 2.10597 A28 1.56411 -0.00139 -0.00410 -0.04546 -0.04917 1.51494 A29 1.51043 -0.00355 -0.00360 -0.03869 -0.04176 1.46867 A30 2.03588 0.00045 0.00160 0.02171 0.02015 2.05602 A31 1.65585 0.00348 0.00162 -0.00522 -0.00394 1.65191 A32 1.79404 0.00045 0.00079 -0.01062 -0.00987 1.78417 A33 2.00652 0.00079 0.00116 0.02291 0.02406 2.03058 A34 1.93111 -0.00045 -0.00152 -0.00770 -0.00940 1.92171 D1 -0.00350 -0.00006 -0.00008 -0.00249 -0.00255 -0.00606 D2 3.13698 0.00036 -0.00011 -0.00262 -0.00274 3.13424 D3 3.14143 -0.00026 0.00001 -0.00215 -0.00212 3.13930 D4 -0.00127 0.00015 -0.00002 -0.00229 -0.00231 -0.00358 D5 0.00598 -0.00034 0.00007 -0.00034 -0.00026 0.00572 D6 -3.13433 -0.00007 0.00016 0.00178 0.00193 -3.13239 D7 -3.13894 -0.00013 -0.00002 -0.00068 -0.00069 -3.13963 D8 0.00394 0.00014 0.00006 0.00145 0.00151 0.00545 D9 -0.00628 0.00071 -0.00005 0.00420 0.00412 -0.00216 D10 3.11359 0.00083 -0.00006 -0.00065 -0.00073 3.11286 D11 3.13641 0.00029 -0.00002 0.00433 0.00430 3.14070 D12 -0.02691 0.00041 -0.00003 -0.00052 -0.00055 -0.02746 D13 0.01355 -0.00097 0.00020 -0.00323 -0.00300 0.01055 D14 -3.09347 -0.00137 0.00022 -0.00295 -0.00265 -3.09612 D15 -3.10396 -0.00114 0.00022 0.00232 0.00260 -3.10136 D16 0.07221 -0.00154 0.00025 0.00260 0.00295 0.07515 D17 2.79531 -0.00280 -0.00068 -0.04141 -0.04191 2.75340 D18 -1.52373 -0.00189 -0.00152 -0.04438 -0.04598 -1.56972 D19 0.76209 -0.00053 0.00201 -0.01992 -0.01776 0.74433 D20 -0.37029 -0.00261 -0.00071 -0.04678 -0.04731 -0.41760 D21 1.59385 -0.00170 -0.00155 -0.04975 -0.05138 1.54247 D22 -2.40351 -0.00034 0.00198 -0.02529 -0.02315 -2.42666 D23 -0.01153 0.00064 -0.00022 0.00063 0.00039 -0.01114 D24 3.13599 0.00018 -0.00020 -0.00092 -0.00112 3.13487 D25 3.10060 0.00090 -0.00021 0.00053 0.00026 3.10085 D26 -0.03507 0.00043 -0.00019 -0.00102 -0.00126 -0.03632 D27 -0.19529 -0.00142 0.00059 0.03114 0.03178 -0.16351 D28 1.60276 -0.00334 -0.00416 -0.02778 -0.03237 1.57040 D29 -1.93363 0.00228 0.00475 0.08077 0.08594 -1.84768 D30 2.97853 -0.00175 0.00060 0.03146 0.03215 3.01068 D31 -1.50661 -0.00367 -0.00415 -0.02745 -0.03199 -1.53860 D32 1.24019 0.00194 0.00476 0.08110 0.08632 1.32651 D33 0.00147 0.00005 0.00008 0.00126 0.00133 0.00280 D34 -3.14142 -0.00023 -0.00001 -0.00086 -0.00087 3.14090 D35 3.13720 0.00050 0.00006 0.00277 0.00281 3.14001 D36 -0.00568 0.00023 -0.00003 0.00064 0.00061 -0.00508 D37 0.90619 0.00017 0.00251 0.04577 0.04817 0.95436 D38 -1.13556 -0.00179 0.00079 0.02558 0.02624 -1.10932 D39 -1.23681 0.00073 0.00215 0.04818 0.05035 -1.18647 D40 3.00462 -0.00123 0.00044 0.02799 0.02842 3.03304 D41 3.08627 -0.00024 0.00107 0.03326 0.03451 3.12078 D42 1.04452 -0.00221 -0.00064 0.01308 0.01258 1.05710 D43 0.87659 -0.00234 0.00069 -0.02421 -0.02351 0.85307 D44 -1.25015 -0.00145 0.00137 -0.00785 -0.00583 -1.25598 D45 2.99578 -0.00213 0.00041 -0.03432 -0.03469 2.96109 D46 -0.94564 -0.00602 -0.00250 -0.01296 -0.01527 -0.96091 D47 0.91395 -0.00355 -0.00070 -0.02238 -0.02304 0.89090 Item Value Threshold Converged? Maximum Force 0.013499 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.143872 0.001800 NO RMS Displacement 0.032346 0.001200 NO Predicted change in Energy=-1.192019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.274674 -0.728604 0.291386 2 6 0 2.057959 -1.310214 -0.018626 3 6 0 0.867536 -0.546922 -0.171049 4 6 0 0.967457 0.849841 0.009974 5 6 0 2.223402 1.437589 0.317884 6 6 0 3.363268 0.663534 0.459257 7 1 0 4.166232 -1.346518 0.402519 8 1 0 1.997363 -2.390295 -0.154364 9 6 0 -0.324083 -1.286708 -0.532258 10 6 0 -0.097135 1.840187 -0.037493 11 1 0 2.297243 2.517441 0.450658 12 1 0 4.318570 1.127977 0.694630 13 16 0 -2.302410 -0.300530 -0.029192 14 8 0 -1.989033 0.988667 -0.769364 15 8 0 -2.255158 -0.238653 1.425177 16 1 0 -0.499737 -1.393199 -1.595093 17 1 0 -0.465730 -2.223026 -0.009425 18 1 0 -0.636610 2.097327 0.874857 19 1 0 -0.196354 2.507405 -0.890607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383753 0.000000 3 C 2.457878 1.422306 0.000000 4 C 2.809613 2.419886 1.411985 0.000000 5 C 2.407959 2.773271 2.452695 1.420442 0.000000 6 C 1.405018 2.414101 2.844498 2.444683 1.385079 7 H 1.090433 2.150231 3.442343 3.900031 3.396028 8 H 2.142764 1.090262 2.162131 3.403850 3.863523 9 C 3.733754 2.436903 1.448348 2.554786 3.825470 10 C 4.251581 3.817043 2.578123 1.454783 2.381862 11 H 3.393750 3.863732 3.438154 2.177940 1.090486 12 H 2.167767 3.400569 3.932470 3.431628 2.151169 13 S 5.602667 4.475756 3.182670 3.466542 4.860503 14 O 5.637448 4.714510 3.297878 3.060633 4.373585 15 O 5.666089 4.672878 3.520538 3.684137 4.908501 16 H 4.271612 3.005653 2.147912 3.124121 4.369020 17 H 4.039110 2.683714 2.147800 3.390710 4.553973 18 H 4.860500 4.435127 3.216898 2.208456 2.987498 19 H 4.890490 4.518462 3.313388 2.216534 2.908638 6 7 8 9 10 6 C 0.000000 7 H 2.165243 0.000000 8 H 3.401191 2.470543 0.000000 9 C 4.287552 4.586971 2.598041 0.000000 10 C 3.688585 5.340879 4.722029 3.173921 0.000000 11 H 2.138564 4.292507 4.953973 4.723243 2.535746 12 H 1.087984 2.496329 4.299655 5.374959 4.532295 13 S 5.767834 6.566870 4.782346 2.267025 3.073431 14 O 5.501122 6.686829 5.261840 2.829419 2.200000 15 O 5.771798 6.596017 5.020801 2.942621 3.334373 16 H 4.834596 5.075815 3.050477 1.082504 3.611509 17 H 4.818000 4.732128 2.473017 1.081716 4.079994 18 H 4.269369 5.928782 5.304325 3.678225 1.090659 19 H 4.230000 5.962974 5.416818 3.813139 1.087579 11 12 13 14 15 11 H 0.000000 12 H 2.464933 0.000000 13 S 5.415535 6.811896 0.000000 14 O 4.711451 6.476769 1.519239 0.000000 15 O 5.410184 6.753908 1.456451 2.528467 0.000000 16 H 5.225065 5.900445 2.625948 2.927988 3.679200 17 H 5.506154 5.883404 2.658905 3.634960 3.032799 18 H 2.993983 5.052319 3.056454 2.400341 2.894712 19 H 2.831452 4.979994 3.614140 2.352650 4.140334 16 17 18 19 16 H 0.000000 17 H 1.790004 0.000000 18 H 4.278220 4.413231 0.000000 19 H 3.975306 4.819339 1.865167 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 3.106623 -0.856762 0.141832 2 6 0 1.872449 -1.427317 -0.115176 3 6 0 0.689013 -0.649987 -0.250050 4 6 0 0.814826 0.749201 -0.108120 5 6 0 2.088229 1.325239 0.145410 6 6 0 3.220635 0.537645 0.271091 7 1 0 3.992182 -1.485246 0.241011 8 1 0 1.791954 -2.509422 -0.221206 9 6 0 -0.523986 -1.380323 -0.554934 10 6 0 -0.236259 1.754207 -0.147861 11 1 0 2.181864 2.406837 0.248074 12 1 0 4.189505 0.993202 0.464655 13 16 0 -2.470993 -0.351637 -0.016075 14 8 0 -2.162402 0.913559 -0.798467 15 8 0 -2.377103 -0.253870 1.434055 16 1 0 -0.734526 -1.510856 -1.608713 17 1 0 -0.662673 -2.300896 -0.004098 18 1 0 -0.742970 2.042472 0.773922 19 1 0 -0.352591 2.401161 -1.014316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1517234 0.6241790 0.5396558 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 333.8549848703 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006196 -0.001785 -0.000961 Ang= -0.75 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) = 0.572576369653E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0017 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 0.000157346 -0.001301993 -0.000102920 2 6 0.001998310 -0.000849586 0.001222820 3 6 -0.001298399 0.003663767 0.000080924 4 6 -0.001771608 0.001838011 -0.000258120 5 6 0.000440717 -0.000211257 0.001021636 6 6 -0.000226385 0.001491027 -0.000055510 7 1 0.000101828 0.000257363 0.000064917 8 1 -0.000137853 -0.000449930 -0.000144954 9 6 -0.045555531 0.020558271 0.009612527 10 6 -0.048264405 -0.025201310 -0.019977200 11 1 -0.000318567 0.000084245 -0.000045563 12 1 0.000048175 -0.000226811 -0.000035246 13 16 0.044336030 -0.024058630 -0.009214659 14 8 0.050830484 0.025030166 0.018887316 15 8 0.000441217 0.000057706 -0.000529537 16 1 -0.000294538 0.001051094 0.000039792 17 1 -0.000431590 -0.000338558 0.000053550 18 1 0.000324609 -0.000178213 -0.000064162 19 1 -0.000379841 -0.001215363 -0.000555612 ------------------------------------------------------------------- Cartesian Forces: Max 0.050830484 RMS 0.014622814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057864372 RMS 0.007759709 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.32D-03 DEPred=-1.19D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.4270D+00 6.5282D-01 Trust test= 1.11D+00 RLast= 2.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00509 0.01046 0.01393 0.01620 0.01686 Eigenvalues --- 0.02056 0.02069 0.02083 0.02127 0.02128 Eigenvalues --- 0.02149 0.03883 0.04714 0.05778 0.06250 Eigenvalues --- 0.07902 0.10530 0.10618 0.11183 0.12748 Eigenvalues --- 0.14267 0.15950 0.15991 0.16000 0.16017 Eigenvalues --- 0.19284 0.20708 0.22000 0.22774 0.24149 Eigenvalues --- 0.24701 0.30206 0.32156 0.32444 0.32648 Eigenvalues --- 0.32874 0.33504 0.34830 0.34926 0.34952 Eigenvalues --- 0.35014 0.37831 0.40480 0.42204 0.44977 Eigenvalues --- 0.45369 0.45853 0.48214 0.901121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.41489123D-04 EMin= 5.08753144D-03 Quartic linear search produced a step of 0.22340. Iteration 1 RMS(Cart)= 0.06074472 RMS(Int)= 0.00193030 Iteration 2 RMS(Cart)= 0.00230967 RMS(Int)= 0.00044112 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00044112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044112 Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61491 0.00039 -0.00165 -0.00061 -0.00215 2.61276 R2 2.65510 0.00145 0.00113 0.00405 0.00540 2.66050 R3 2.06062 -0.00006 -0.00003 -0.00017 -0.00019 2.06043 R4 2.68777 0.00235 -0.00114 0.00637 0.00512 2.69289 R5 2.06030 0.00047 0.00017 0.00177 0.00194 2.06224 R6 2.66826 -0.00328 -0.00120 -0.00401 -0.00566 2.66260 R7 2.73698 0.00055 -0.00339 0.00204 -0.00156 2.73542 R8 2.68425 0.00002 -0.00002 0.00057 0.00045 2.68469 R9 2.74914 -0.00460 0.00490 -0.01060 -0.00577 2.74337 R10 2.61742 -0.00004 -0.00115 -0.00163 -0.00266 2.61476 R11 2.06072 0.00006 -0.00020 0.00006 -0.00014 2.06058 R12 2.05599 -0.00006 -0.00011 -0.00030 -0.00040 2.05559 R13 4.28406 -0.05046 0.00000 0.00000 0.00000 4.28406 R14 2.04564 -0.00009 -0.00110 -0.00187 -0.00297 2.04266 R15 2.04415 0.00038 -0.00006 0.00059 0.00053 2.04468 R16 4.15740 -0.05786 0.00000 0.00000 0.00000 4.15740 R17 2.06105 -0.00026 0.00152 -0.00044 0.00108 2.06213 R18 2.05523 -0.00028 0.00144 -0.00063 0.00081 2.05603 R19 2.87095 0.00213 0.00718 0.00656 0.01410 2.88505 R20 2.75229 -0.00051 0.00048 -0.00054 -0.00006 2.75223 A1 2.09286 -0.00024 -0.00054 -0.00083 -0.00133 2.09154 A2 2.09853 0.00041 0.00027 0.00258 0.00283 2.10136 A3 2.09179 -0.00016 0.00026 -0.00175 -0.00150 2.09029 A4 2.13457 -0.00081 0.00025 -0.00056 -0.00060 2.13397 A5 2.08651 0.00054 0.00106 0.00226 0.00347 2.08997 A6 2.06211 0.00028 -0.00132 -0.00171 -0.00288 2.05923 A7 2.04643 0.00033 0.00088 -0.00046 0.00068 2.04712 A8 2.02776 0.00304 -0.00189 0.00322 0.00251 2.03026 A9 2.20865 -0.00337 0.00098 -0.00264 -0.00311 2.20554 A10 2.09403 0.00107 -0.00089 0.00139 0.00070 2.09473 A11 2.23629 -0.00310 0.00134 0.00005 0.00007 2.23636 A12 1.95243 0.00203 -0.00044 -0.00143 -0.00077 1.95166 A13 2.11594 -0.00037 0.00042 0.00035 0.00049 2.11643 A14 2.08979 -0.00015 -0.00120 -0.00330 -0.00437 2.08542 A15 2.07744 0.00052 0.00079 0.00297 0.00389 2.08134 A16 2.08248 0.00003 -0.00012 0.00015 0.00008 2.08255 A17 2.09923 -0.00024 -0.00003 -0.00186 -0.00192 2.09731 A18 2.10147 0.00022 0.00015 0.00172 0.00184 2.10332 A19 2.02688 -0.00207 -0.00356 -0.02233 -0.02736 1.99952 A20 2.01375 -0.00034 0.00039 0.00579 0.00621 2.01996 A21 2.01453 0.00139 0.00034 0.00633 0.00662 2.02115 A22 1.69014 0.00152 0.00102 0.00359 0.00485 1.69500 A23 1.72644 -0.00074 -0.00216 -0.00820 -0.00969 1.71675 A24 1.94782 0.00004 0.00361 0.01093 0.01431 1.96213 A25 1.95699 0.00202 -0.00175 0.01164 0.00870 1.96569 A26 2.08883 -0.00108 0.00136 -0.00069 -0.00001 2.08881 A27 2.10597 0.00057 0.00164 -0.00148 -0.00040 2.10557 A28 1.51494 0.00002 -0.01098 -0.01725 -0.02786 1.48708 A29 1.46867 -0.00193 -0.00933 -0.01781 -0.02633 1.44234 A30 2.05602 0.00051 0.00450 0.00903 0.01228 2.06830 A31 1.65191 0.00303 -0.00088 -0.00537 -0.00733 1.64458 A32 1.78417 0.00150 -0.00221 -0.00516 -0.00735 1.77682 A33 2.03058 -0.00143 0.00538 0.00445 0.00990 2.04048 A34 1.92171 0.00181 -0.00210 -0.00322 -0.00610 1.91561 D1 -0.00606 0.00003 -0.00057 0.00182 0.00126 -0.00480 D2 3.13424 0.00025 -0.00061 -0.00058 -0.00128 3.13296 D3 3.13930 -0.00011 -0.00047 0.00120 0.00077 3.14007 D4 -0.00358 0.00011 -0.00052 -0.00121 -0.00177 -0.00536 D5 0.00572 -0.00019 -0.00006 0.00122 0.00123 0.00694 D6 -3.13239 -0.00008 0.00043 -0.00006 0.00039 -3.13201 D7 -3.13963 -0.00005 -0.00015 0.00185 0.00172 -3.13791 D8 0.00545 0.00007 0.00034 0.00057 0.00088 0.00633 D9 -0.00216 0.00040 0.00092 -0.00152 -0.00072 -0.00288 D10 3.11286 0.00052 -0.00016 0.00307 0.00272 3.11558 D11 3.14070 0.00018 0.00096 0.00085 0.00178 -3.14070 D12 -0.02746 0.00030 -0.00012 0.00544 0.00522 -0.02224 D13 0.01055 -0.00065 -0.00067 -0.00173 -0.00223 0.00832 D14 -3.09612 -0.00086 -0.00059 -0.00200 -0.00229 -3.09841 D15 -3.10136 -0.00090 0.00058 -0.00696 -0.00616 -3.10753 D16 0.07515 -0.00112 0.00066 -0.00723 -0.00623 0.06893 D17 2.75340 -0.00210 -0.00936 -0.08335 -0.09211 2.66129 D18 -1.56972 -0.00181 -0.01027 -0.09034 -0.10073 -1.67044 D19 0.74433 -0.00061 -0.00397 -0.06030 -0.06384 0.68049 D20 -0.41760 -0.00189 -0.01057 -0.07822 -0.08824 -0.50584 D21 1.54247 -0.00160 -0.01148 -0.08521 -0.09686 1.44562 D22 -2.42666 -0.00040 -0.00517 -0.05517 -0.05997 -2.48664 D23 -0.01114 0.00051 0.00009 0.00479 0.00478 -0.00636 D24 3.13487 0.00016 -0.00025 0.00030 0.00006 3.13493 D25 3.10085 0.00060 0.00006 0.00504 0.00485 3.10570 D26 -0.03632 0.00025 -0.00028 0.00055 0.00012 -0.03620 D27 -0.16351 -0.00077 0.00710 0.08061 0.08803 -0.07548 D28 1.57040 0.00002 -0.00723 0.06609 0.05860 1.62899 D29 -1.84768 0.00010 0.01920 0.09622 0.11572 -1.73196 D30 3.01068 -0.00096 0.00718 0.08031 0.08795 3.09863 D31 -1.53860 -0.00018 -0.00715 0.06578 0.05851 -1.48009 D32 1.32651 -0.00010 0.01928 0.09591 0.11564 1.44215 D33 0.00280 -0.00008 0.00030 -0.00451 -0.00424 -0.00144 D34 3.14090 -0.00020 -0.00019 -0.00324 -0.00340 3.13750 D35 3.14001 0.00026 0.00063 -0.00007 0.00045 3.14046 D36 -0.00508 0.00015 0.00014 0.00120 0.00129 -0.00379 D37 0.95436 -0.00085 0.01076 0.07259 0.08290 1.03727 D38 -1.10932 -0.00055 0.00586 0.07058 0.07616 -1.03315 D39 -1.18647 -0.00051 0.01125 0.07345 0.08465 -1.10182 D40 3.03304 -0.00021 0.00635 0.07144 0.07791 3.11095 D41 3.12078 -0.00074 0.00771 0.06299 0.07076 -3.09164 D42 1.05710 -0.00044 0.00281 0.06098 0.06402 1.12113 D43 0.85307 -0.00194 -0.00525 -0.06622 -0.07161 0.78147 D44 -1.25598 -0.00113 -0.00130 -0.05995 -0.06083 -1.31681 D45 2.96109 -0.00187 -0.00775 -0.07375 -0.08189 2.87920 D46 -0.96091 -0.00559 -0.00341 -0.00234 -0.00508 -0.96599 D47 0.89090 -0.00258 -0.00515 -0.01009 -0.01524 0.87566 Item Value Threshold Converged? Maximum Force 0.003818 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.267476 0.001800 NO RMS Displacement 0.060915 0.001200 NO Predicted change in Energy=-5.563008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.260441 -0.735419 0.323934 2 6 0 2.050107 -1.311940 -0.014203 3 6 0 0.865023 -0.541785 -0.196146 4 6 0 0.965818 0.851729 -0.013916 5 6 0 2.215412 1.435414 0.326898 6 6 0 3.348767 0.659389 0.493728 7 1 0 4.148258 -1.354197 0.457042 8 1 0 1.985097 -2.392363 -0.153382 9 6 0 -0.323145 -1.273335 -0.581393 10 6 0 -0.090615 1.844522 -0.090241 11 1 0 2.284883 2.515473 0.459724 12 1 0 4.300235 1.119574 0.750993 13 16 0 -2.272195 -0.313637 0.066358 14 8 0 -2.020148 0.981971 -0.700903 15 8 0 -2.113616 -0.264382 1.513280 16 1 0 -0.533703 -1.301937 -1.641231 17 1 0 -0.457194 -2.236922 -0.107843 18 1 0 -0.616296 2.145046 0.817576 19 1 0 -0.229673 2.438096 -0.991402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382614 0.000000 3 C 2.458863 1.425015 0.000000 4 C 2.810423 2.420155 1.408989 0.000000 5 C 2.409276 2.773378 2.450804 1.420678 0.000000 6 C 1.407878 2.414673 2.843893 2.444001 1.383669 7 H 1.090331 2.150836 3.444750 3.900748 3.396286 8 H 2.144714 1.091289 2.163570 3.403310 3.864659 9 C 3.735111 2.440393 1.447523 2.549383 3.821856 10 C 4.249378 3.814672 2.572727 1.451728 2.378893 11 H 3.396830 3.863783 3.434094 2.175388 1.090412 12 H 2.168998 3.400126 3.931650 3.431495 2.150836 13 S 5.554666 4.436823 3.156437 3.442274 4.823451 14 O 5.646622 4.722347 3.301639 3.066742 4.382003 15 O 5.524211 4.557101 3.445486 3.613992 4.799717 16 H 4.310260 3.053423 2.150008 3.087879 4.350202 17 H 4.032586 2.674120 2.151637 3.401993 4.562660 18 H 4.854879 4.444357 3.231254 2.206158 2.960222 19 H 4.897163 4.496119 3.272688 2.213874 2.953257 6 7 8 9 10 6 C 0.000000 7 H 2.166808 0.000000 8 H 3.404635 2.475818 0.000000 9 C 4.286518 4.591114 2.600653 0.000000 10 C 3.684414 5.338479 4.718449 3.164859 0.000000 11 H 2.139639 4.294941 4.955061 4.716015 2.528958 12 H 1.087772 2.495805 4.302495 5.373723 4.529104 13 S 5.720546 6.515951 4.742776 2.267025 3.072697 14 O 5.509668 6.696846 5.265728 2.824979 2.200000 15 O 5.632980 6.443167 4.909736 2.934523 3.333360 16 H 4.845453 5.130910 3.122031 1.080930 3.535832 17 H 4.820357 4.723186 2.447656 1.081998 4.097911 18 H 4.246620 5.922471 5.319595 3.705183 1.091232 19 H 4.263173 5.970407 5.379668 3.735180 1.088007 11 12 13 14 15 11 H 0.000000 12 H 2.468808 0.000000 13 S 5.378249 6.761631 0.000000 14 O 4.715079 6.486461 1.526701 0.000000 15 O 5.308895 6.605596 1.456419 2.542584 0.000000 16 H 5.189515 5.912140 2.629630 2.882702 3.677443 17 H 5.516011 5.885303 2.650208 3.627095 3.043466 18 H 2.946543 5.022778 3.058014 2.372619 2.920841 19 H 2.904263 5.029364 3.586473 2.326046 4.138364 16 17 18 19 16 H 0.000000 17 H 1.797590 0.000000 18 H 4.234885 4.481446 0.000000 19 H 3.808223 4.763217 1.872901 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 3.079840 -0.860953 0.161640 2 6 0 1.853128 -1.423741 -0.138472 3 6 0 0.675427 -0.638347 -0.302306 4 6 0 0.801288 0.755884 -0.142521 5 6 0 2.067416 1.325276 0.159204 6 6 0 3.192949 0.534586 0.309281 7 1 0 3.961429 -1.491183 0.281780 8 1 0 1.768730 -2.504889 -0.260572 9 6 0 -0.532585 -1.357121 -0.647839 10 6 0 -0.241913 1.763392 -0.207111 11 1 0 2.156111 2.405905 0.274849 12 1 0 4.157184 0.983855 0.536559 13 16 0 -2.450630 -0.359118 0.033698 14 8 0 -2.198490 0.921726 -0.757933 15 8 0 -2.255632 -0.292142 1.475449 16 1 0 -0.769669 -1.397278 -1.701684 17 1 0 -0.669123 -2.311888 -0.157433 18 1 0 -0.740499 2.084438 0.708929 19 1 0 -0.394407 2.346406 -1.112979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1170397 0.6340823 0.5495113 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 334.3870010392 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.005349 -0.004027 -0.001222 Ang= -0.78 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) = 0.560716771517E-01 A.U. after 18 cycles NFock= 17 Conv=0.84D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457854 -0.000489271 -0.000064831 2 6 0.001598384 -0.000980604 0.001878494 3 6 -0.001101948 0.000024060 -0.001612854 4 6 -0.001065903 0.002565614 0.000234123 5 6 0.001340556 0.000118838 0.002644254 6 6 -0.000244145 0.000505230 -0.000272993 7 1 -0.000013488 0.000273608 -0.000052785 8 1 0.000087427 0.000153400 0.000030967 9 6 -0.043319719 0.021055906 0.013697740 10 6 -0.051839565 -0.026051153 -0.018790919 11 1 0.000058203 0.000116678 0.000177083 12 1 0.000092040 -0.000174270 -0.000135496 13 16 0.043902161 -0.019405362 -0.014621802 14 8 0.049548649 0.019647491 0.019370238 15 8 -0.000246962 0.000886549 -0.001455839 16 1 -0.000859458 0.000950070 -0.000090647 17 1 0.000483657 -0.000595164 -0.001114281 18 1 0.002511954 0.002122334 0.000081319 19 1 -0.000473991 -0.000723954 0.000098229 ------------------------------------------------------------------- Cartesian Forces: Max 0.051839565 RMS 0.014513916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056106732 RMS 0.007534946 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.19D-03 DEPred=-5.56D-04 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 1.4270D+00 1.1507D+00 Trust test= 2.13D+00 RLast= 3.84D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 Eigenvalues --- -0.01755 0.00649 0.01363 0.01582 0.01683 Eigenvalues --- 0.02024 0.02067 0.02083 0.02125 0.02127 Eigenvalues --- 0.02128 0.02460 0.04631 0.05653 0.06298 Eigenvalues --- 0.07590 0.10073 0.10432 0.10790 0.12514 Eigenvalues --- 0.13547 0.15553 0.15985 0.16000 0.16005 Eigenvalues --- 0.17928 0.19246 0.21982 0.22188 0.22848 Eigenvalues --- 0.24621 0.24755 0.31429 0.32426 0.32507 Eigenvalues --- 0.32773 0.32944 0.34829 0.34914 0.34950 Eigenvalues --- 0.35013 0.36057 0.39921 0.40986 0.44348 Eigenvalues --- 0.45040 0.45792 0.46662 0.899241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-1.87727921D-02 EMin=-1.75464712D-02 I= 1 Eig= -1.75D-02 Dot1= 2.87D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.87D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.52D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07579249 RMS(Int)= 0.00690552 Iteration 2 RMS(Cart)= 0.00687301 RMS(Int)= 0.00083351 Iteration 3 RMS(Cart)= 0.00010486 RMS(Int)= 0.00082763 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00082763 Iteration 1 RMS(Cart)= 0.00008773 RMS(Int)= 0.00002020 Iteration 2 RMS(Cart)= 0.00000727 RMS(Int)= 0.00002096 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61276 -0.00017 0.00000 -0.01835 -0.01815 2.59461 R2 2.66050 0.00061 0.00000 -0.01081 -0.01052 2.64998 R3 2.06043 -0.00017 0.00000 -0.00207 -0.00207 2.05836 R4 2.69289 0.00158 0.00000 -0.02790 -0.02799 2.66490 R5 2.06224 -0.00016 0.00000 -0.01264 -0.01264 2.04960 R6 2.66260 -0.00131 0.00000 0.02515 0.02465 2.68726 R7 2.73542 -0.00073 0.00000 -0.05550 -0.05503 2.68039 R8 2.68469 0.00155 0.00000 0.02163 0.02144 2.70614 R9 2.74337 -0.00242 0.00000 0.08478 0.08408 2.82745 R10 2.61476 -0.00012 0.00000 -0.00554 -0.00545 2.60931 R11 2.06058 0.00014 0.00000 0.00016 0.00016 2.06074 R12 2.05559 -0.00003 0.00000 0.00035 0.00035 2.05594 R13 4.28406 -0.04893 0.00000 0.00000 0.00000 4.28406 R14 2.04266 0.00023 0.00000 0.00132 0.00132 2.04399 R15 2.04468 -0.00002 0.00000 -0.00951 -0.00951 2.03517 R16 4.15740 -0.05611 0.00000 0.00000 0.00000 4.15740 R17 2.06213 -0.00056 0.00000 0.00309 0.00309 2.06522 R18 2.05603 -0.00042 0.00000 0.00584 0.00584 2.06187 R19 2.88505 -0.00339 0.00000 -0.06010 -0.05979 2.82526 R20 2.75223 -0.00144 0.00000 -0.00300 -0.00300 2.74923 A1 2.09154 0.00038 0.00000 0.00911 0.00916 2.10070 A2 2.10136 0.00002 0.00000 -0.01012 -0.01015 2.09121 A3 2.09029 -0.00040 0.00000 0.00102 0.00099 2.09128 A4 2.13397 -0.00069 0.00000 -0.00085 -0.00117 2.13280 A5 2.08997 0.00026 0.00000 -0.00301 -0.00285 2.08712 A6 2.05923 0.00042 0.00000 0.00386 0.00402 2.06325 A7 2.04712 0.00028 0.00000 0.01025 0.01012 2.05724 A8 2.03026 0.00340 0.00000 0.00036 0.00147 2.03173 A9 2.20554 -0.00368 0.00000 -0.00997 -0.01134 2.19420 A10 2.09473 0.00047 0.00000 -0.01688 -0.01633 2.07839 A11 2.23636 -0.00336 0.00000 -0.00479 -0.00731 2.22905 A12 1.95166 0.00289 0.00000 0.02148 0.02343 1.97509 A13 2.11643 -0.00071 0.00000 -0.00554 -0.00610 2.11033 A14 2.08542 0.00044 0.00000 0.01671 0.01693 2.10235 A15 2.08134 0.00027 0.00000 -0.01118 -0.01095 2.07038 A16 2.08255 0.00027 0.00000 0.00407 0.00403 2.08658 A17 2.09731 -0.00034 0.00000 0.00090 0.00092 2.09823 A18 2.10332 0.00007 0.00000 -0.00497 -0.00495 2.09836 A19 1.99952 -0.00177 0.00000 0.00231 0.00079 2.00031 A20 2.01996 0.00008 0.00000 0.01182 0.01231 2.03227 A21 2.02115 0.00078 0.00000 -0.02216 -0.02244 1.99871 A22 1.69500 0.00094 0.00000 -0.00200 -0.00173 1.69327 A23 1.71675 0.00012 0.00000 0.03982 0.04070 1.75745 A24 1.96213 -0.00028 0.00000 -0.02094 -0.02127 1.94086 A25 1.96569 0.00113 0.00000 -0.01283 -0.01649 1.94920 A26 2.08881 -0.00137 0.00000 -0.00343 -0.00485 2.08396 A27 2.10557 0.00111 0.00000 0.02748 0.02637 2.13194 A28 1.48708 0.00154 0.00000 0.08376 0.08574 1.57282 A29 1.44234 -0.00100 0.00000 0.02416 0.02538 1.46771 A30 2.06830 -0.00010 0.00000 -0.04760 -0.05063 2.01767 A31 1.64458 0.00291 0.00000 0.00867 0.00772 1.65231 A32 1.77682 0.00261 0.00000 0.03811 0.03709 1.81391 A33 2.04048 -0.00193 0.00000 -0.00218 -0.00203 2.03846 A34 1.91561 0.00334 0.00000 0.04220 0.04152 1.95713 D1 -0.00480 0.00013 0.00000 0.01681 0.01707 0.01227 D2 3.13296 0.00024 0.00000 0.01611 0.01640 -3.13383 D3 3.14007 0.00003 0.00000 0.01435 0.01443 -3.12869 D4 -0.00536 0.00014 0.00000 0.01365 0.01375 0.00840 D5 0.00694 -0.00012 0.00000 -0.00192 -0.00195 0.00499 D6 -3.13201 -0.00006 0.00000 0.00006 -0.00015 -3.13216 D7 -3.13791 -0.00002 0.00000 0.00050 0.00067 -3.13723 D8 0.00633 0.00004 0.00000 0.00248 0.00248 0.00881 D9 -0.00288 0.00021 0.00000 -0.00708 -0.00709 -0.00997 D10 3.11558 0.00039 0.00000 0.02069 0.02115 3.13673 D11 -3.14070 0.00010 0.00000 -0.00637 -0.00641 3.13607 D12 -0.02224 0.00029 0.00000 0.02139 0.02183 -0.00041 D13 0.00832 -0.00056 0.00000 -0.01707 -0.01711 -0.00879 D14 -3.09841 -0.00063 0.00000 -0.01016 -0.01022 -3.10863 D15 -3.10753 -0.00088 0.00000 -0.04818 -0.04850 3.12716 D16 0.06893 -0.00095 0.00000 -0.04126 -0.04161 0.02732 D17 2.66129 -0.00194 0.00000 -0.09667 -0.09648 2.56480 D18 -1.67044 -0.00189 0.00000 -0.08956 -0.08968 -1.76012 D19 0.68049 -0.00136 0.00000 -0.13510 -0.13457 0.54592 D20 -0.50584 -0.00166 0.00000 -0.06570 -0.06539 -0.57122 D21 1.44562 -0.00162 0.00000 -0.05859 -0.05858 1.38704 D22 -2.48664 -0.00108 0.00000 -0.10413 -0.10347 -2.59010 D23 -0.00636 0.00059 0.00000 0.03226 0.03224 0.02589 D24 3.13493 0.00024 0.00000 0.01573 0.01556 -3.13270 D25 3.10570 0.00054 0.00000 0.02604 0.02585 3.13155 D26 -0.03620 0.00019 0.00000 0.00951 0.00917 -0.02703 D27 -0.07548 0.00003 0.00000 0.14456 0.14378 0.06830 D28 1.62899 0.00199 0.00000 0.23978 0.23863 1.86763 D29 -1.73196 0.00005 0.00000 0.10947 0.11009 -1.62187 D30 3.09863 -0.00001 0.00000 0.15160 0.15096 -3.03360 D31 -1.48009 0.00195 0.00000 0.24682 0.24581 -1.23428 D32 1.44215 0.00001 0.00000 0.11652 0.11726 1.55941 D33 -0.00144 -0.00024 0.00000 -0.02230 -0.02253 -0.02397 D34 3.13750 -0.00030 0.00000 -0.02427 -0.02432 3.11317 D35 3.14046 0.00011 0.00000 -0.00581 -0.00615 3.13431 D36 -0.00379 0.00005 0.00000 -0.00778 -0.00795 -0.01173 D37 1.03727 -0.00076 0.00000 0.04578 0.04646 1.08373 D38 -1.03315 -0.00008 0.00000 0.03808 0.03828 -0.99488 D39 -1.10182 -0.00066 0.00000 0.03201 0.03259 -1.06923 D40 3.11095 0.00002 0.00000 0.02431 0.02441 3.13535 D41 -3.09164 -0.00060 0.00000 0.04599 0.04654 -3.04510 D42 1.12113 0.00008 0.00000 0.03828 0.03835 1.15948 D43 0.78147 -0.00245 0.00000 -0.13643 -0.13638 0.64509 D44 -1.31681 -0.00178 0.00000 -0.16712 -0.16646 -1.48327 D45 2.87920 -0.00155 0.00000 -0.09791 -0.09929 2.77991 D46 -0.96599 -0.00567 0.00000 0.03673 0.03924 -0.92675 D47 0.87566 -0.00152 0.00000 0.08454 0.08550 0.96116 Item Value Threshold Converged? Maximum Force 0.003772 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.366971 0.001800 NO RMS Displacement 0.079192 0.001200 NO Predicted change in Energy=-5.998927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.230375 -0.750307 0.345092 2 6 0 2.033447 -1.315419 -0.019819 3 6 0 0.872409 -0.544072 -0.233571 4 6 0 0.965270 0.862666 -0.047428 5 6 0 2.216693 1.430387 0.355473 6 6 0 3.331657 0.635585 0.533567 7 1 0 4.106162 -1.381892 0.488392 8 1 0 1.967602 -2.389530 -0.155140 9 6 0 -0.295577 -1.253850 -0.612887 10 6 0 -0.127336 1.876897 -0.174828 11 1 0 2.310910 2.505366 0.512710 12 1 0 4.283328 1.081952 0.814155 13 16 0 -2.233358 -0.361497 0.153997 14 8 0 -2.071498 0.930548 -0.580603 15 8 0 -2.053892 -0.322333 1.597183 16 1 0 -0.549278 -1.236977 -1.664209 17 1 0 -0.362409 -2.251198 -0.212026 18 1 0 -0.537953 2.339239 0.726276 19 1 0 -0.319095 2.409733 -1.107460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373007 0.000000 3 C 2.436675 1.410204 0.000000 4 C 2.808283 2.426070 1.422035 0.000000 5 C 2.404805 2.777386 2.460195 1.432025 0.000000 6 C 1.402311 2.407904 2.833371 2.447224 1.380787 7 H 1.089238 2.135146 3.417651 3.897480 3.390675 8 H 2.128821 1.084602 2.147397 3.404856 3.861934 9 C 3.688308 2.404137 1.418399 2.527670 3.801888 10 C 4.294967 3.857965 2.619930 1.496223 2.444394 11 H 3.387170 3.867683 3.453302 2.196125 1.090496 12 H 2.164695 3.391882 3.921231 3.435101 2.145408 13 S 5.480882 4.375592 3.135177 3.430797 4.801500 14 O 5.638443 4.712687 3.310820 3.083966 4.417540 15 O 5.447419 4.506357 3.458911 3.636524 4.780353 16 H 4.308121 3.062782 2.132612 3.052267 4.341029 17 H 3.933338 2.579292 2.107016 3.389096 4.530771 18 H 4.887830 4.530483 3.350210 2.244675 2.924308 19 H 4.969355 4.538080 3.302775 2.273032 3.086990 6 7 8 9 10 6 C 0.000000 7 H 2.161507 0.000000 8 H 3.389142 2.450083 0.000000 9 C 4.247487 4.539220 2.573185 0.000000 10 C 3.742634 5.383500 4.753057 3.165720 0.000000 11 H 2.130362 4.281857 4.952160 4.710886 2.610119 12 H 1.087957 2.491593 4.284076 5.334678 4.589551 13 S 5.666360 6.429817 4.675099 2.267025 3.090933 14 O 5.524714 6.682337 5.245786 2.815410 2.200000 15 O 5.572524 6.348099 4.849366 2.973854 3.418810 16 H 4.837185 5.131063 3.152832 1.081631 3.477428 17 H 4.747162 4.605910 2.334807 1.076968 4.134950 18 H 4.232428 5.955771 5.423647 3.842186 1.092865 19 H 4.378191 6.042025 5.400816 3.696890 1.091095 11 12 13 14 15 11 H 0.000000 12 H 2.451002 0.000000 13 S 5.384975 6.707201 0.000000 14 O 4.783397 6.507848 1.495064 0.000000 15 O 5.312576 6.538005 1.454829 2.512524 0.000000 16 H 5.188909 5.905404 2.628396 2.861734 3.706361 17 H 5.504251 5.809114 2.684287 3.630474 3.139247 18 H 2.861683 4.983296 3.239734 2.458476 3.184418 19 H 3.090472 5.161192 3.596580 2.352973 4.217677 16 17 18 19 16 H 0.000000 17 H 1.781123 0.000000 18 H 4.301612 4.688639 0.000000 19 H 3.696139 4.746362 1.848095 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 3.040371 -0.874938 0.181101 2 6 0 1.827807 -1.417407 -0.166121 3 6 0 0.679065 -0.624096 -0.365433 4 6 0 0.801686 0.780908 -0.183472 5 6 0 2.069305 1.324999 0.200979 6 6 0 3.171040 0.509066 0.365320 7 1 0 3.905674 -1.523113 0.313613 8 1 0 1.739332 -2.490281 -0.298318 9 6 0 -0.507563 -1.311791 -0.727160 10 6 0 -0.272751 1.815886 -0.297881 11 1 0 2.186464 2.398230 0.354698 12 1 0 4.134954 0.937413 0.631851 13 16 0 -2.416937 -0.380701 0.064525 14 8 0 -2.240278 0.906654 -0.674884 15 8 0 -2.216821 -0.342448 1.505017 16 1 0 -0.775393 -1.291881 -1.774918 17 1 0 -0.588130 -2.306940 -0.323372 18 1 0 -0.661856 2.287701 0.607846 19 1 0 -0.467035 2.350672 -1.228873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0695492 0.6403799 0.5552708 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 334.3285704852 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007317 -0.001713 -0.001513 Ang= -0.88 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) = 0.567785788827E-01 A.U. after 20 cycles NFock= 19 Conv=0.45D-08 -V/T= 1.0017 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 0.008943463 -0.003714194 0.002035395 2 6 0.007268627 -0.007730296 0.004018244 3 6 -0.001699305 0.029649618 0.001106186 4 6 -0.015920807 0.022070786 -0.000320294 5 6 -0.012596273 -0.001765450 0.000267251 6 6 0.001912287 0.006287904 0.000567365 7 1 0.001843651 0.000023081 0.000345840 8 1 0.000014206 -0.004371685 -0.000780388 9 6 -0.051711610 0.008800010 0.006166573 10 6 -0.018494573 -0.039873161 -0.009644094 11 1 -0.002715906 -0.000426344 -0.000440624 12 1 0.000504779 -0.000270945 0.000082844 13 16 0.038267019 -0.026807098 -0.005666735 14 8 0.049631962 0.034222114 0.005079129 15 8 0.000228853 -0.002157266 -0.002203308 16 1 -0.003866370 0.002871315 -0.000195942 17 1 -0.003859018 -0.005043355 0.000473621 18 1 0.003289680 -0.002792761 -0.001487993 19 1 -0.001040666 -0.008972272 0.000596929 ------------------------------------------------------------------- Cartesian Forces: Max 0.051711610 RMS 0.015074812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053073479 RMS 0.009346178 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60070. Iteration 1 RMS(Cart)= 0.04790225 RMS(Int)= 0.00169045 Iteration 2 RMS(Cart)= 0.00194256 RMS(Int)= 0.00019820 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00019817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019817 Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59461 0.01048 0.01090 0.00000 0.01086 2.60547 R2 2.64998 0.00676 0.00632 0.00000 0.00625 2.65623 R3 2.05836 0.00151 0.00124 0.00000 0.00124 2.05960 R4 2.66490 0.01976 0.01681 0.00000 0.01683 2.68173 R5 2.04960 0.00443 0.00759 0.00000 0.00759 2.05719 R6 2.68726 -0.00821 -0.01481 0.00000 -0.01469 2.67256 R7 2.68039 0.02221 0.03306 0.00000 0.03295 2.71334 R8 2.70614 -0.01149 -0.01288 0.00000 -0.01284 2.69330 R9 2.82745 -0.04031 -0.05051 0.00000 -0.05035 2.77710 R10 2.60931 0.00337 0.00327 0.00000 0.00325 2.61256 R11 2.06074 -0.00072 -0.00010 0.00000 -0.00010 2.06064 R12 2.05594 0.00035 -0.00021 0.00000 -0.00021 2.05573 R13 4.28406 -0.04734 0.00000 0.00000 0.00000 4.28406 R14 2.04399 0.00114 -0.00080 0.00000 -0.00080 2.04319 R15 2.03517 0.00509 0.00571 0.00000 0.00571 2.04088 R16 4.15740 -0.05307 0.00000 0.00000 0.00000 4.15740 R17 2.06522 -0.00364 -0.00185 0.00000 -0.00185 2.06336 R18 2.06187 -0.00471 -0.00351 0.00000 -0.00351 2.05836 R19 2.82526 0.01089 0.03591 0.00000 0.03585 2.86111 R20 2.74923 -0.00222 0.00180 0.00000 0.00180 2.75103 A1 2.10070 -0.00386 -0.00551 0.00000 -0.00552 2.09518 A2 2.09121 0.00307 0.00610 0.00000 0.00611 2.09731 A3 2.09128 0.00080 -0.00060 0.00000 -0.00059 2.09069 A4 2.13280 -0.00257 0.00070 0.00000 0.00078 2.13358 A5 2.08712 0.00106 0.00171 0.00000 0.00167 2.08880 A6 2.06325 0.00151 -0.00241 0.00000 -0.00245 2.06080 A7 2.05724 -0.00339 -0.00608 0.00000 -0.00605 2.05119 A8 2.03173 0.00757 -0.00088 0.00000 -0.00115 2.03058 A9 2.19420 -0.00418 0.00681 0.00000 0.00714 2.20134 A10 2.07839 0.00702 0.00981 0.00000 0.00968 2.08807 A11 2.22905 -0.00057 0.00439 0.00000 0.00499 2.23404 A12 1.97509 -0.00643 -0.01408 0.00000 -0.01454 1.96054 A13 2.11033 0.00325 0.00366 0.00000 0.00380 2.11413 A14 2.10235 -0.00437 -0.01017 0.00000 -0.01022 2.09213 A15 2.07038 0.00112 0.00658 0.00000 0.00653 2.07691 A16 2.08658 -0.00045 -0.00242 0.00000 -0.00241 2.08417 A17 2.09823 -0.00025 -0.00055 0.00000 -0.00055 2.09767 A18 2.09836 0.00069 0.00297 0.00000 0.00297 2.10133 A19 2.00031 -0.00614 -0.00047 0.00000 -0.00010 2.00020 A20 2.03227 0.00079 -0.00739 0.00000 -0.00752 2.02476 A21 1.99871 0.00574 0.01348 0.00000 0.01355 2.01226 A22 1.69327 0.00164 0.00104 0.00000 0.00096 1.69424 A23 1.75745 -0.00257 -0.02445 0.00000 -0.02465 1.73279 A24 1.94086 -0.00107 0.01278 0.00000 0.01286 1.95372 A25 1.94920 0.00811 0.00991 0.00000 0.01079 1.95999 A26 2.08396 -0.00304 0.00292 0.00000 0.00326 2.08722 A27 2.13194 -0.00087 -0.01584 0.00000 -0.01559 2.11635 A28 1.57282 -0.00247 -0.05150 0.00000 -0.05199 1.52083 A29 1.46771 -0.00526 -0.01524 0.00000 -0.01556 1.45215 A30 2.01767 0.00397 0.03041 0.00000 0.03112 2.04879 A31 1.65231 -0.00324 -0.00464 0.00000 -0.00440 1.64791 A32 1.81391 0.00144 -0.02228 0.00000 -0.02203 1.79187 A33 2.03846 0.00125 0.00122 0.00000 0.00117 2.03963 A34 1.95713 0.00227 -0.02494 0.00000 -0.02479 1.93234 D1 0.01227 -0.00002 -0.01025 0.00000 -0.01032 0.00196 D2 -3.13383 0.00018 -0.00985 0.00000 -0.00992 3.13944 D3 -3.12869 -0.00011 -0.00867 0.00000 -0.00868 -3.13737 D4 0.00840 0.00009 -0.00826 0.00000 -0.00828 0.00011 D5 0.00499 -0.00029 0.00117 0.00000 0.00118 0.00617 D6 -3.13216 -0.00010 0.00009 0.00000 0.00014 -3.13202 D7 -3.13723 -0.00020 -0.00040 0.00000 -0.00045 -3.13768 D8 0.00881 -0.00002 -0.00149 0.00000 -0.00149 0.00732 D9 -0.00997 0.00059 0.00426 0.00000 0.00426 -0.00571 D10 3.13673 0.00063 -0.01271 0.00000 -0.01282 3.12392 D11 3.13607 0.00039 0.00385 0.00000 0.00386 3.13993 D12 -0.00041 0.00043 -0.01311 0.00000 -0.01322 -0.01363 D13 -0.00879 -0.00098 0.01028 0.00000 0.01029 0.00150 D14 -3.10863 -0.00147 0.00614 0.00000 0.00616 -3.10247 D15 3.12716 -0.00099 0.02913 0.00000 0.02921 -3.12682 D16 0.02732 -0.00148 0.02499 0.00000 0.02508 0.05240 D17 2.56480 -0.00396 0.05796 0.00000 0.05792 2.62272 D18 -1.76012 -0.00570 0.05387 0.00000 0.05390 -1.70622 D19 0.54592 -0.00030 0.08083 0.00000 0.08071 0.62663 D20 -0.57122 -0.00392 0.03928 0.00000 0.03921 -0.53201 D21 1.38704 -0.00567 0.03519 0.00000 0.03519 1.42223 D22 -2.59010 -0.00026 0.06215 0.00000 0.06200 -2.52810 D23 0.02589 0.00086 -0.01937 0.00000 -0.01936 0.00652 D24 -3.13270 0.00033 -0.00935 0.00000 -0.00931 3.14118 D25 3.13155 0.00136 -0.01553 0.00000 -0.01549 3.11606 D26 -0.02703 0.00083 -0.00551 0.00000 -0.00543 -0.03246 D27 0.06830 0.00148 -0.08637 0.00000 -0.08620 -0.01790 D28 1.86763 0.00214 -0.14335 0.00000 -0.14309 1.72454 D29 -1.62187 0.00307 -0.06613 0.00000 -0.06627 -1.68814 D30 -3.03360 0.00075 -0.09068 0.00000 -0.09054 -3.12414 D31 -1.23428 0.00142 -0.14766 0.00000 -0.14742 -1.38170 D32 1.55941 0.00234 -0.07044 0.00000 -0.07060 1.48881 D33 -0.02397 -0.00016 0.01353 0.00000 0.01359 -0.01038 D34 3.11317 -0.00035 0.01461 0.00000 0.01462 3.12780 D35 3.13431 0.00041 0.00370 0.00000 0.00378 3.13808 D36 -0.01173 0.00022 0.00477 0.00000 0.00481 -0.00692 D37 1.08373 -0.00183 -0.02791 0.00000 -0.02808 1.05565 D38 -0.99488 -0.00242 -0.02299 0.00000 -0.02305 -1.01792 D39 -1.06923 -0.00104 -0.01958 0.00000 -0.01972 -1.08894 D40 3.13535 -0.00163 -0.01466 0.00000 -0.01469 3.12067 D41 -3.04510 0.00020 -0.02795 0.00000 -0.02808 -3.07319 D42 1.15948 -0.00039 -0.02304 0.00000 -0.02305 1.13642 D43 0.64509 -0.00262 0.08192 0.00000 0.08194 0.72702 D44 -1.48327 -0.00012 0.09999 0.00000 0.09984 -1.38343 D45 2.77991 -0.00465 0.05965 0.00000 0.05998 2.83989 D46 -0.92675 -0.00448 -0.02357 0.00000 -0.02418 -0.95093 D47 0.96116 -0.00432 -0.05136 0.00000 -0.05159 0.90957 Item Value Threshold Converged? Maximum Force 0.039661 0.000450 NO RMS Force 0.006073 0.000300 NO Maximum Displacement 0.218191 0.001800 NO RMS Displacement 0.047759 0.001200 NO Predicted change in Energy=-5.582309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.248588 -0.741469 0.332538 2 6 0 2.043510 -1.313362 -0.016297 3 6 0 0.867953 -0.542706 -0.211318 4 6 0 0.965592 0.856187 -0.027761 5 6 0 2.216386 1.433476 0.337674 6 6 0 3.342320 0.649825 0.509396 7 1 0 4.131557 -1.365446 0.469974 8 1 0 1.978134 -2.391293 -0.153712 9 6 0 -0.311841 -1.265968 -0.594205 10 6 0 -0.105001 1.858285 -0.124142 11 1 0 2.296051 2.511679 0.479804 12 1 0 4.293990 1.104474 0.775904 13 16 0 -2.257770 -0.333428 0.100871 14 8 0 -2.042751 0.961341 -0.653872 15 8 0 -2.091388 -0.287623 1.546391 16 1 0 -0.539364 -1.276565 -1.651152 17 1 0 -0.418452 -2.243980 -0.148668 18 1 0 -0.584897 2.223777 0.785982 19 1 0 -0.265161 2.428092 -1.038534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378753 0.000000 3 C 2.450043 1.419112 0.000000 4 C 2.809696 2.422598 1.414259 0.000000 5 C 2.407457 2.774941 2.454579 1.425233 0.000000 6 C 1.405618 2.411921 2.839727 2.445395 1.382506 7 H 1.089895 2.144554 3.433973 3.899580 3.394016 8 H 2.138320 1.088619 2.157103 3.404002 3.863557 9 C 3.716262 2.425676 1.435836 2.540912 3.814095 10 C 4.267768 3.832373 2.592103 1.469579 2.404699 11 H 3.392932 3.865338 3.441858 2.183666 1.090445 12 H 2.167243 3.396789 3.927536 3.433038 2.148656 13 S 5.526314 4.413050 3.148238 3.438283 4.816232 14 O 5.645426 4.719990 3.306087 3.074607 4.398446 15 O 5.494976 4.537788 3.451422 3.623725 4.793756 16 H 4.309285 3.057016 2.142945 3.073911 4.346712 17 H 3.992027 2.635305 2.133799 3.397239 4.550009 18 H 4.867639 4.479233 3.280063 2.221823 2.944952 19 H 4.926701 4.513691 3.285403 2.237700 3.006873 6 7 8 9 10 6 C 0.000000 7 H 2.164663 0.000000 8 H 3.398398 2.465477 0.000000 9 C 4.270958 4.570138 2.589281 0.000000 10 C 3.707529 5.356664 4.732783 3.166181 0.000000 11 H 2.135897 4.289671 4.953943 4.714362 2.560611 12 H 1.087846 2.494090 4.295085 5.358159 4.552959 13 S 5.700410 6.482653 4.716195 2.267025 3.080365 14 O 5.518082 6.693209 5.259071 2.821438 2.200000 15 O 5.610646 6.406670 4.886388 2.950610 3.367690 16 H 4.842150 5.130748 3.134125 1.081210 3.513932 17 H 4.790674 4.675160 2.401115 1.079989 4.114296 18 H 4.239912 5.935261 5.361998 3.762685 1.091884 19 H 4.309552 5.999804 5.389040 3.720979 1.089240 11 12 13 14 15 11 H 0.000000 12 H 2.461638 0.000000 13 S 5.382890 6.741571 0.000000 14 O 4.744890 6.497618 1.514033 0.000000 15 O 5.312563 6.580626 1.455784 2.530501 0.000000 16 H 5.189543 5.909421 2.629070 2.874537 3.689318 17 H 5.511787 5.854407 2.663750 3.628727 3.082089 18 H 2.911442 5.005645 3.131641 2.406713 3.025701 19 H 2.978615 5.082323 3.590923 2.336483 4.170378 16 17 18 19 16 H 0.000000 17 H 1.791080 0.000000 18 H 4.265453 4.567508 0.000000 19 H 3.764967 4.758531 1.863554 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 3.064629 -0.866640 0.170053 2 6 0 1.843302 -1.421400 -0.148635 3 6 0 0.677014 -0.632904 -0.327313 4 6 0 0.801696 0.765818 -0.159501 5 6 0 2.069152 1.325358 0.174802 6 6 0 3.185140 0.524486 0.331322 7 1 0 3.939698 -1.504094 0.295658 8 1 0 1.757166 -2.499326 -0.274119 9 6 0 -0.522258 -1.339753 -0.679074 10 6 0 -0.253789 1.784876 -0.243964 11 1 0 2.169672 2.403361 0.304708 12 1 0 4.149509 0.965520 0.573995 13 16 0 -2.437747 -0.367984 0.046162 14 8 0 -2.216652 0.915772 -0.725449 15 8 0 -2.241098 -0.311313 1.487490 16 1 0 -0.771494 -1.356514 -1.731032 17 1 0 -0.636026 -2.311566 -0.221897 18 1 0 -0.708812 2.167008 0.672082 19 1 0 -0.423092 2.348623 -1.160462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0983983 0.6363362 0.5515221 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 334.3370451577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002695 -0.000682 -0.000591 Ang= -0.33 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004612 0.001033 0.000922 Ang= 0.55 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) = 0.555026998573E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003419098 -0.001559745 0.000782932 2 6 0.003502360 -0.003527933 0.002646311 3 6 -0.001187236 0.011989779 -0.000544760 4 6 -0.007002059 0.010504083 0.000186447 5 6 -0.004808148 -0.000703770 0.001805335 6 6 0.000728069 0.002544205 0.000005518 7 1 0.000718446 0.000182768 0.000096538 8 1 0.000056548 -0.001634407 -0.000296853 9 6 -0.046776091 0.016260271 0.010979374 10 6 -0.038664829 -0.032130339 -0.015193987 11 1 -0.001076708 -0.000148734 -0.000043413 12 1 0.000255890 -0.000207846 -0.000057993 13 16 0.041610494 -0.022345947 -0.011155981 14 8 0.050232499 0.025534524 0.013798269 15 8 -0.000047404 -0.000325338 -0.001759852 16 1 -0.002012452 0.001708957 -0.000194989 17 1 -0.001261174 -0.002249105 -0.000450201 18 1 0.002968935 0.000215700 -0.000731532 19 1 -0.000656236 -0.004107122 0.000128835 ------------------------------------------------------------------- Cartesian Forces: Max 0.050232499 RMS 0.014195163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055278077 RMS 0.007840700 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00757 0.00896 0.01365 0.01596 0.01672 Eigenvalues --- 0.02047 0.02065 0.02083 0.02126 0.02127 Eigenvalues --- 0.02144 0.03636 0.04668 0.05738 0.06247 Eigenvalues --- 0.07483 0.10211 0.10498 0.10896 0.12727 Eigenvalues --- 0.14329 0.15909 0.15995 0.16000 0.16037 Eigenvalues --- 0.19266 0.19685 0.22000 0.22766 0.23848 Eigenvalues --- 0.24612 0.28377 0.32323 0.32446 0.32587 Eigenvalues --- 0.32805 0.34269 0.34832 0.34888 0.34955 Eigenvalues --- 0.35011 0.36756 0.40444 0.43909 0.44637 Eigenvalues --- 0.45110 0.46085 0.48745 0.897521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.15860139D-02 EMin=-7.56596076D-03 Quartic linear search produced a step of -0.00112. Iteration 1 RMS(Cart)= 0.12342257 RMS(Int)= 0.02288092 Iteration 2 RMS(Cart)= 0.03155502 RMS(Int)= 0.00252837 Iteration 3 RMS(Cart)= 0.00078554 RMS(Int)= 0.00241905 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00241905 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00241905 Iteration 1 RMS(Cart)= 0.00014185 RMS(Int)= 0.00002576 Iteration 2 RMS(Cart)= 0.00000874 RMS(Int)= 0.00002661 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00002677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60547 0.00414 0.00001 0.00112 0.00183 2.60730 R2 2.65623 0.00284 0.00000 0.01070 0.01195 2.66819 R3 2.05960 0.00049 0.00000 0.00073 0.00074 2.06034 R4 2.68173 0.00849 0.00001 0.02506 0.02458 2.70631 R5 2.05719 0.00165 0.00001 0.00163 0.00164 2.05883 R6 2.67256 -0.00447 -0.00001 0.00088 -0.00192 2.67064 R7 2.71334 0.00823 0.00002 0.01266 0.01237 2.72571 R8 2.69330 -0.00411 -0.00001 -0.00108 -0.00179 2.69151 R9 2.77710 -0.01813 -0.00004 -0.05350 -0.05503 2.72207 R10 2.61256 0.00142 0.00000 -0.00444 -0.00391 2.60865 R11 2.06064 -0.00023 0.00000 -0.00126 -0.00126 2.05938 R12 2.05573 0.00012 0.00000 0.00039 0.00039 2.05612 R13 4.28406 -0.04857 0.00000 0.00000 0.00000 4.28406 R14 2.04319 0.00060 0.00000 0.00007 0.00007 2.04326 R15 2.04088 0.00198 0.00000 0.00405 0.00405 2.04493 R16 4.15740 -0.05528 0.00000 0.00000 0.00000 4.15740 R17 2.06336 -0.00184 0.00000 -0.00805 -0.00805 2.05531 R18 2.05836 -0.00216 0.00000 -0.00808 -0.00808 2.05029 R19 2.86111 0.00226 0.00003 -0.02273 -0.02150 2.83961 R20 2.75103 -0.00176 0.00000 -0.00689 -0.00689 2.74415 A1 2.09518 -0.00139 0.00000 0.00013 0.00035 2.09553 A2 2.09731 0.00127 0.00000 0.00531 0.00520 2.10251 A3 2.09069 0.00012 0.00000 -0.00543 -0.00554 2.08515 A4 2.13358 -0.00144 0.00000 -0.00196 -0.00354 2.13005 A5 2.08880 0.00058 0.00000 0.00082 0.00159 2.09039 A6 2.06080 0.00085 0.00000 0.00110 0.00186 2.06266 A7 2.05119 -0.00114 0.00000 -0.00770 -0.00685 2.04434 A8 2.03058 0.00501 0.00000 0.02077 0.02710 2.05768 A9 2.20134 -0.00387 0.00000 -0.01263 -0.02050 2.18085 A10 2.08807 0.00318 0.00001 0.00787 0.00943 2.09750 A11 2.23404 -0.00220 0.00000 -0.00859 -0.01747 2.21658 A12 1.96054 -0.00098 -0.00001 0.00032 0.00751 1.96806 A13 2.11413 0.00087 0.00000 0.00007 -0.00190 2.11222 A14 2.09213 -0.00150 -0.00001 -0.00690 -0.00605 2.08608 A15 2.07691 0.00063 0.00000 0.00669 0.00757 2.08448 A16 2.08417 -0.00008 0.00000 0.00129 0.00134 2.08551 A17 2.09767 -0.00026 0.00000 -0.00453 -0.00456 2.09312 A18 2.10133 0.00035 0.00000 0.00325 0.00322 2.10456 A19 2.00020 -0.00352 0.00000 -0.05450 -0.06026 1.93994 A20 2.02476 0.00035 -0.00001 0.03956 0.03933 2.06408 A21 2.01226 0.00267 0.00001 0.00636 0.00706 2.01932 A22 1.69424 0.00125 0.00000 -0.00862 -0.00691 1.68732 A23 1.73279 -0.00091 -0.00002 0.00247 0.00546 1.73825 A24 1.95372 -0.00059 0.00001 0.00192 0.00086 1.95458 A25 1.95999 0.00396 0.00001 0.01617 0.00541 1.96541 A26 2.08722 -0.00197 0.00000 -0.02143 -0.02167 2.06555 A27 2.11635 0.00022 -0.00001 0.01724 0.01837 2.13472 A28 1.52083 -0.00006 -0.00004 0.03856 0.04339 1.56422 A29 1.45215 -0.00270 -0.00001 -0.02999 -0.02668 1.42547 A30 2.04879 0.00152 0.00002 -0.00239 -0.00265 2.04614 A31 1.64791 0.00037 0.00000 -0.02005 -0.02517 1.62274 A32 1.79187 0.00206 -0.00002 0.01722 0.01731 1.80918 A33 2.03963 -0.00068 0.00000 0.02910 0.02962 2.06925 A34 1.93234 0.00304 -0.00002 0.03677 0.03027 1.96260 D1 0.00196 0.00010 -0.00001 0.02205 0.02229 0.02424 D2 3.13944 0.00023 -0.00001 0.01123 0.01145 -3.13230 D3 -3.13737 -0.00001 -0.00001 0.01896 0.01906 -3.11831 D4 0.00011 0.00012 -0.00001 0.00814 0.00822 0.00833 D5 0.00617 -0.00018 0.00000 0.00236 0.00240 0.00858 D6 -3.13202 -0.00009 0.00000 -0.00292 -0.00303 -3.13504 D7 -3.13768 -0.00007 0.00000 0.00545 0.00562 -3.13206 D8 0.00732 0.00002 0.00000 0.00017 0.00018 0.00750 D9 -0.00571 0.00035 0.00000 -0.01279 -0.01315 -0.01885 D10 3.12392 0.00049 -0.00001 0.02395 0.02458 -3.13469 D11 3.13993 0.00022 0.00000 -0.00214 -0.00247 3.13746 D12 -0.01363 0.00036 -0.00001 0.03460 0.03526 0.02163 D13 0.00150 -0.00073 0.00001 -0.01979 -0.01975 -0.01825 D14 -3.10247 -0.00097 0.00000 -0.00524 -0.00441 -3.10688 D15 -3.12682 -0.00095 0.00002 -0.06081 -0.06080 3.09557 D16 0.05240 -0.00120 0.00002 -0.04627 -0.04546 0.00694 D17 2.62272 -0.00277 0.00004 -0.22231 -0.21998 2.40274 D18 -1.70622 -0.00339 0.00004 -0.24501 -0.24636 -1.95258 D19 0.62663 -0.00093 0.00006 -0.19055 -0.18936 0.43727 D20 -0.53201 -0.00259 0.00003 -0.18190 -0.17887 -0.71088 D21 1.42223 -0.00321 0.00003 -0.20460 -0.20524 1.21698 D22 -2.52810 -0.00074 0.00005 -0.15014 -0.14825 -2.67635 D23 0.00652 0.00069 -0.00001 0.04430 0.04463 0.05116 D24 3.14118 0.00027 -0.00001 0.02037 0.02084 -3.12116 D25 3.11606 0.00086 -0.00001 0.03170 0.03082 -3.13630 D26 -0.03246 0.00043 0.00000 0.00776 0.00702 -0.02544 D27 -0.01790 0.00060 -0.00006 0.25785 0.25628 0.23839 D28 1.72454 0.00208 -0.00011 0.30587 0.30296 2.02750 D29 -1.68814 0.00132 -0.00005 0.27701 0.27788 -1.41026 D30 -3.12414 0.00029 -0.00007 0.27136 0.27058 -2.85356 D31 -1.38170 0.00177 -0.00011 0.31938 0.31726 -1.06445 D32 1.48881 0.00101 -0.00005 0.29052 0.29217 1.78098 D33 -0.01038 -0.00023 0.00001 -0.03533 -0.03557 -0.04595 D34 3.12780 -0.00033 0.00001 -0.03006 -0.03012 3.09768 D35 3.13808 0.00020 0.00000 -0.01154 -0.01174 3.12634 D36 -0.00692 0.00011 0.00000 -0.00627 -0.00629 -0.01321 D37 1.05565 -0.00116 -0.00002 0.13904 0.13730 1.19295 D38 -1.01792 -0.00099 -0.00002 0.11093 0.11037 -0.90755 D39 -1.08894 -0.00079 -0.00001 0.12169 0.12095 -0.96799 D40 3.12067 -0.00062 -0.00001 0.09358 0.09403 -3.06849 D41 -3.07319 -0.00028 -0.00002 0.12120 0.12056 -2.95262 D42 1.13642 -0.00011 -0.00002 0.09309 0.09364 1.23006 D43 0.72702 -0.00244 0.00006 -0.22712 -0.22876 0.49827 D44 -1.38343 -0.00100 0.00007 -0.22392 -0.22616 -1.60959 D45 2.83989 -0.00287 0.00004 -0.21886 -0.21903 2.62087 D46 -0.95093 -0.00505 -0.00002 0.03957 0.04254 -0.90839 D47 0.90957 -0.00264 -0.00004 0.05496 0.05491 0.96449 Item Value Threshold Converged? Maximum Force 0.017468 0.000450 NO RMS Force 0.002598 0.000300 NO Maximum Displacement 0.507770 0.001800 NO RMS Displacement 0.150651 0.001200 NO Predicted change in Energy=-1.091949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.213380 -0.747207 0.404544 2 6 0 2.027941 -1.318095 -0.010731 3 6 0 0.862873 -0.533016 -0.288629 4 6 0 0.965991 0.863415 -0.097318 5 6 0 2.182875 1.433477 0.374721 6 6 0 3.297072 0.649169 0.596152 7 1 0 4.091101 -1.367374 0.588165 8 1 0 1.966264 -2.397048 -0.148688 9 6 0 -0.331682 -1.223514 -0.709004 10 6 0 -0.076639 1.841751 -0.272540 11 1 0 2.244574 2.509380 0.536712 12 1 0 4.234737 1.097706 0.917789 13 16 0 -2.169642 -0.372595 0.309448 14 8 0 -2.072962 0.931042 -0.431605 15 8 0 -1.822688 -0.397086 1.719318 16 1 0 -0.674097 -1.082219 -1.724822 17 1 0 -0.412525 -2.255632 -0.394032 18 1 0 -0.409822 2.402856 0.597559 19 1 0 -0.349295 2.230288 -1.248166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379722 0.000000 3 C 2.459929 1.432118 0.000000 4 C 2.810111 2.427802 1.413242 0.000000 5 C 2.412097 2.782755 2.459579 1.424288 0.000000 6 C 1.411943 2.418497 2.847055 2.441462 1.380437 7 H 1.090284 2.148891 3.447663 3.900336 3.395828 8 H 2.140874 1.089484 2.170639 3.410837 3.872183 9 C 3.746242 2.462591 1.442382 2.532467 3.815371 10 C 4.240916 3.805579 2.553910 1.440459 2.385590 11 H 3.400207 3.872491 3.441868 2.178524 1.089778 12 H 2.170321 3.401205 3.934992 3.430748 2.148907 13 S 5.396879 4.314649 3.095089 3.394905 4.712809 14 O 5.609018 4.696080 3.283753 3.058032 4.360591 15 O 5.216627 4.320726 3.355974 3.558899 4.604719 16 H 4.445100 3.208544 2.174064 3.020621 4.347309 17 H 4.007525 2.642304 2.145962 3.422981 4.575653 18 H 4.804970 4.489787 3.320304 2.178438 2.776946 19 H 4.928446 4.446743 3.166372 2.218732 3.111359 6 7 8 9 10 6 C 0.000000 7 H 2.167254 0.000000 8 H 3.406652 2.473483 0.000000 9 C 4.286984 4.611330 2.640396 0.000000 10 C 3.682228 5.330042 4.707038 3.106669 0.000000 11 H 2.138147 4.294360 4.961881 4.703552 2.547282 12 H 1.088050 2.491165 4.300774 5.374635 4.534143 13 S 5.568767 6.345406 4.627528 2.267025 3.102048 14 O 5.474761 6.657201 5.241333 2.784083 2.200000 15 O 5.344912 6.098677 4.673911 2.966956 3.468223 16 H 4.914754 5.304558 3.344321 1.081248 3.318987 17 H 4.814503 4.694290 2.395585 1.082132 4.112921 18 H 4.100790 5.871374 5.407564 3.855356 1.087622 19 H 4.381488 6.002700 5.289888 3.495677 1.084965 11 12 13 14 15 11 H 0.000000 12 H 2.469574 0.000000 13 S 5.276621 6.599086 0.000000 14 O 4.697862 6.452574 1.502656 0.000000 15 O 5.136995 6.290409 1.452140 2.540282 0.000000 16 H 5.150995 5.985994 2.622684 2.771724 3.694694 17 H 5.534599 5.879013 2.669863 3.593515 3.147856 18 H 2.657229 4.835069 3.298955 2.447744 3.330797 19 H 3.160987 5.194945 3.537630 2.307779 4.228468 16 17 18 19 16 H 0.000000 17 H 1.793410 0.000000 18 H 4.196313 4.762852 0.000000 19 H 3.362350 4.566949 1.854763 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 2.990436 -0.893520 0.210425 2 6 0 1.788738 -1.421791 -0.214409 3 6 0 0.644523 -0.598938 -0.468664 4 6 0 0.785979 0.789058 -0.243476 5 6 0 2.019258 1.314253 0.237970 6 6 0 3.112473 0.494937 0.435980 7 1 0 3.851593 -1.541491 0.375537 8 1 0 1.697461 -2.494956 -0.378610 9 6 0 -0.569542 -1.246367 -0.901503 10 6 0 -0.230304 1.799200 -0.390785 11 1 0 2.110545 2.383777 0.426123 12 1 0 4.062896 0.909935 0.765106 13 16 0 -2.380733 -0.371530 0.144273 14 8 0 -2.251018 0.946903 -0.564870 15 8 0 -2.030346 -0.440140 1.551836 16 1 0 -0.911047 -1.070872 -1.912282 17 1 0 -0.677351 -2.283381 -0.611694 18 1 0 -0.545567 2.347464 0.494053 19 1 0 -0.495264 2.218899 -1.355565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122940 0.6591590 0.5760365 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 335.4437954539 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 -0.019424 -0.007784 0.000429 Ang= -2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.447340875361E-01 A.U. after 19 cycles NFock= 18 Conv=0.99D-08 -V/T= 1.0013 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 -0.004217573 -0.005698653 -0.001554941 2 6 0.004030498 -0.000008726 0.004734034 3 6 -0.009773935 -0.005829130 -0.008566352 4 6 -0.011595040 0.007896146 -0.001367289 5 6 0.007956670 -0.002703076 0.007943683 6 6 -0.002410993 0.006690451 -0.000116799 7 1 0.000098087 0.000161671 -0.000136374 8 1 -0.000476755 -0.000234534 -0.000264022 9 6 -0.019009828 0.015869280 0.018834312 10 6 -0.032434095 -0.020917500 -0.008064831 11 1 -0.000474182 0.000313132 0.000326656 12 1 0.000109197 -0.000318541 -0.000238407 13 16 0.034576480 -0.013540624 -0.015103800 14 8 0.040558460 0.019253795 0.007459195 15 8 -0.001357856 -0.001070310 -0.002954529 16 1 -0.002139051 0.004021538 0.002511623 17 1 0.000106293 -0.001144765 -0.002056220 18 1 0.001778333 0.003725990 -0.000938636 19 1 -0.005324712 -0.006466146 -0.000447305 ------------------------------------------------------------------- Cartesian Forces: Max 0.040558460 RMS 0.011091054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045899090 RMS 0.006411975 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.08D-02 DEPred=-1.09D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.9353D+00 3.0031D+00 Trust test= 9.86D-01 RLast= 1.00D+00 DXMaxT set to 1.94D+00 ITU= 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01082 0.00906 0.01406 0.01567 0.01653 Eigenvalues --- 0.02043 0.02065 0.02083 0.02127 0.02127 Eigenvalues --- 0.02144 0.03409 0.04744 0.05665 0.05956 Eigenvalues --- 0.07526 0.09875 0.10198 0.10813 0.12570 Eigenvalues --- 0.14202 0.15915 0.15984 0.15999 0.16035 Eigenvalues --- 0.19250 0.19653 0.21979 0.22595 0.23479 Eigenvalues --- 0.24151 0.26605 0.29869 0.32447 0.32474 Eigenvalues --- 0.32623 0.33056 0.34829 0.34903 0.34949 Eigenvalues --- 0.35012 0.37451 0.39799 0.42642 0.44364 Eigenvalues --- 0.45350 0.46127 0.47320 0.898121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.23744418D-02 EMin=-1.08202066D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12221016 RMS(Int)= 0.02784768 Iteration 2 RMS(Cart)= 0.03596331 RMS(Int)= 0.00281682 Iteration 3 RMS(Cart)= 0.00134829 RMS(Int)= 0.00244900 Iteration 4 RMS(Cart)= 0.00000277 RMS(Int)= 0.00244900 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00244900 Iteration 1 RMS(Cart)= 0.00013605 RMS(Int)= 0.00003364 Iteration 2 RMS(Cart)= 0.00001330 RMS(Int)= 0.00003517 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00003550 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60730 -0.00386 0.00000 -0.03989 -0.03922 2.56807 R2 2.66819 0.00466 0.00000 0.03142 0.03258 2.70077 R3 2.06034 -0.00004 0.00000 -0.00077 -0.00077 2.05957 R4 2.70631 0.00122 0.00000 0.00605 0.00559 2.71190 R5 2.05883 0.00029 0.00000 -0.00197 -0.00197 2.05686 R6 2.67064 0.00232 0.00000 0.03404 0.03183 2.70247 R7 2.72571 -0.01259 0.00000 -0.12718 -0.12663 2.59908 R8 2.69151 0.00620 0.00000 0.05841 0.05777 2.74928 R9 2.72207 -0.00694 0.00000 -0.03713 -0.03888 2.68319 R10 2.60865 -0.00338 0.00000 -0.03048 -0.02998 2.57867 R11 2.05938 0.00033 0.00000 0.00238 0.00238 2.06176 R12 2.05612 -0.00011 0.00000 -0.00082 -0.00082 2.05530 R13 4.28406 -0.03810 0.00000 0.00000 0.00000 4.28406 R14 2.04326 -0.00116 0.00000 -0.01526 -0.01526 2.02800 R15 2.04493 0.00049 0.00000 -0.00089 -0.00089 2.04404 R16 4.15740 -0.04590 0.00000 0.00000 0.00000 4.15740 R17 2.05531 0.00063 0.00000 0.00666 0.00666 2.06197 R18 2.05029 -0.00058 0.00000 -0.00365 -0.00365 2.04663 R19 2.83961 -0.00097 0.00000 -0.05466 -0.05338 2.78623 R20 2.74415 -0.00317 0.00000 -0.01523 -0.01523 2.72892 A1 2.09553 0.00081 0.00000 0.00855 0.00879 2.10432 A2 2.10251 -0.00025 0.00000 -0.00206 -0.00218 2.10033 A3 2.08515 -0.00056 0.00000 -0.00649 -0.00661 2.07853 A4 2.13005 -0.00022 0.00000 0.00274 0.00135 2.13139 A5 2.09039 0.00064 0.00000 0.00986 0.01056 2.10095 A6 2.06266 -0.00042 0.00000 -0.01260 -0.01191 2.05075 A7 2.04434 0.00129 0.00000 0.00976 0.01035 2.05469 A8 2.05768 0.00033 0.00000 -0.01500 -0.00938 2.04830 A9 2.18085 -0.00162 0.00000 0.00451 -0.00216 2.17868 A10 2.09750 -0.00224 0.00000 -0.02895 -0.02717 2.07034 A11 2.21658 -0.00209 0.00000 -0.01542 -0.02427 2.19231 A12 1.96806 0.00433 0.00000 0.04409 0.05111 2.01916 A13 2.11222 -0.00005 0.00000 0.00426 0.00254 2.11476 A14 2.08608 -0.00038 0.00000 -0.00678 -0.00597 2.08011 A15 2.08448 0.00042 0.00000 0.00222 0.00307 2.08754 A16 2.08551 0.00039 0.00000 0.00240 0.00248 2.08799 A17 2.09312 -0.00054 0.00000 -0.00766 -0.00770 2.08542 A18 2.10456 0.00015 0.00000 0.00526 0.00522 2.10978 A19 1.93994 -0.00245 0.00000 -0.06717 -0.07254 1.86740 A20 2.06408 0.00010 0.00000 0.03189 0.02982 2.09390 A21 2.01932 0.00156 0.00000 0.01272 0.01315 2.03247 A22 1.68732 -0.00003 0.00000 -0.02956 -0.02774 1.65959 A23 1.73825 0.00000 0.00000 0.01296 0.01574 1.75399 A24 1.95458 0.00016 0.00000 0.01807 0.01670 1.97128 A25 1.96541 -0.00076 0.00000 -0.04400 -0.05343 1.91197 A26 2.06555 -0.00065 0.00000 0.00025 -0.00017 2.06537 A27 2.13472 0.00166 0.00000 0.03736 0.03178 2.16650 A28 1.56422 0.00089 0.00000 0.01816 0.02310 1.58732 A29 1.42547 -0.00284 0.00000 -0.09761 -0.09349 1.33198 A30 2.04614 -0.00021 0.00000 -0.00149 -0.00408 2.04206 A31 1.62274 0.00131 0.00000 -0.00469 -0.00736 1.61538 A32 1.80918 0.00144 0.00000 0.01206 0.00902 1.81820 A33 2.06925 0.00110 0.00000 0.08008 0.07993 2.14918 A34 1.96260 0.00297 0.00000 0.03714 0.03097 1.99357 D1 0.02424 0.00018 0.00000 0.01182 0.01218 0.03643 D2 -3.13230 0.00026 0.00000 0.01109 0.01145 -3.12085 D3 -3.11831 0.00010 0.00000 0.01124 0.01134 -3.10697 D4 0.00833 0.00019 0.00000 0.01050 0.01061 0.01894 D5 0.00858 -0.00011 0.00000 -0.00163 -0.00164 0.00694 D6 -3.13504 -0.00005 0.00000 -0.00017 -0.00045 -3.13549 D7 -3.13206 -0.00004 0.00000 -0.00105 -0.00081 -3.13287 D8 0.00750 0.00002 0.00000 0.00040 0.00038 0.00788 D9 -0.01885 0.00021 0.00000 0.00020 0.00013 -0.01872 D10 -3.13469 0.00059 0.00000 0.02993 0.03051 -3.10417 D11 3.13746 0.00012 0.00000 0.00075 0.00067 3.13813 D12 0.02163 0.00049 0.00000 0.03047 0.03104 0.05267 D13 -0.01825 -0.00057 0.00000 -0.02089 -0.02077 -0.03901 D14 -3.10688 -0.00068 0.00000 -0.01494 -0.01474 -3.12162 D15 3.09557 -0.00093 0.00000 -0.05325 -0.05373 3.04183 D16 0.00694 -0.00105 0.00000 -0.04731 -0.04771 -0.04077 D17 2.40274 -0.00275 0.00000 -0.17734 -0.17586 2.22688 D18 -1.95258 -0.00448 0.00000 -0.24415 -0.24571 -2.19829 D19 0.43727 -0.00204 0.00000 -0.15586 -0.15462 0.28265 D20 -0.71088 -0.00239 0.00000 -0.14511 -0.14329 -0.85417 D21 1.21698 -0.00413 0.00000 -0.21192 -0.21314 1.00385 D22 -2.67635 -0.00169 0.00000 -0.12363 -0.12205 -2.79840 D23 0.05116 0.00062 0.00000 0.03136 0.03142 0.08257 D24 -3.12116 0.00035 0.00000 0.01977 0.01989 -3.10128 D25 -3.13630 0.00056 0.00000 0.02483 0.02407 -3.11223 D26 -0.02544 0.00030 0.00000 0.01324 0.01254 -0.01289 D27 0.23839 0.00224 0.00000 0.24438 0.24197 0.48036 D28 2.02750 0.00252 0.00000 0.23903 0.23667 2.26416 D29 -1.41026 0.00558 0.00000 0.38043 0.38244 -1.02782 D30 -2.85356 0.00229 0.00000 0.25171 0.24978 -2.60378 D31 -1.06445 0.00257 0.00000 0.24636 0.24447 -0.81997 D32 1.78098 0.00563 0.00000 0.38776 0.39024 2.17122 D33 -0.04595 -0.00029 0.00000 -0.02007 -0.02048 -0.06643 D34 3.09768 -0.00035 0.00000 -0.02152 -0.02167 3.07601 D35 3.12634 -0.00001 0.00000 -0.00833 -0.00874 3.11760 D36 -0.01321 -0.00007 0.00000 -0.00978 -0.00993 -0.02315 D37 1.19295 0.00048 0.00000 0.09855 0.09767 1.29062 D38 -0.90755 -0.00137 0.00000 0.01358 0.01395 -0.89360 D39 -0.96799 0.00137 0.00000 0.10500 0.10347 -0.86453 D40 -3.06849 -0.00049 0.00000 0.02003 0.01975 -3.04874 D41 -2.95262 0.00120 0.00000 0.09067 0.08985 -2.86278 D42 1.23006 -0.00065 0.00000 0.00570 0.00613 1.23619 D43 0.49827 -0.00415 0.00000 -0.23244 -0.23295 0.26532 D44 -1.60959 -0.00367 0.00000 -0.23088 -0.23064 -1.84023 D45 2.62087 -0.00354 0.00000 -0.23451 -0.23044 2.39042 D46 -0.90839 -0.00348 0.00000 0.05798 0.06411 -0.84427 D47 0.96449 -0.00079 0.00000 0.08717 0.08975 1.05423 Item Value Threshold Converged? Maximum Force 0.011039 0.000450 NO RMS Force 0.002281 0.000300 NO Maximum Displacement 0.536588 0.001800 NO RMS Displacement 0.151204 0.001200 NO Predicted change in Energy=-2.164556D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.133511 -0.774402 0.461233 2 6 0 1.980164 -1.313488 -0.014127 3 6 0 0.845705 -0.505300 -0.359493 4 6 0 0.951752 0.907651 -0.165945 5 6 0 2.175128 1.441970 0.412387 6 6 0 3.242277 0.634061 0.677972 7 1 0 3.988563 -1.412419 0.684065 8 1 0 1.894267 -2.388712 -0.159795 9 6 0 -0.287157 -1.156538 -0.788630 10 6 0 -0.070803 1.857137 -0.428498 11 1 0 2.251103 2.514193 0.599279 12 1 0 4.175548 1.047399 1.053561 13 16 0 -2.006724 -0.401299 0.481057 14 8 0 -2.038854 0.896843 -0.217281 15 8 0 -1.538737 -0.556158 1.838400 16 1 0 -0.736495 -0.889527 -1.725913 17 1 0 -0.340709 -2.216969 -0.582216 18 1 0 -0.319424 2.579367 0.350712 19 1 0 -0.531662 2.001488 -1.397895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358966 0.000000 3 C 2.445416 1.435076 0.000000 4 C 2.825372 2.452374 1.430083 0.000000 5 C 2.415199 2.795080 2.480932 1.454859 0.000000 6 C 1.429186 2.421750 2.849216 2.456329 1.364573 7 H 1.089878 2.128597 3.433574 3.915031 3.392623 8 H 2.127768 1.088441 2.164855 3.428466 3.883349 9 C 3.661851 2.401090 1.375372 2.486667 3.775915 10 C 4.240783 3.798820 2.534927 1.419886 2.433857 11 H 3.407720 3.885977 3.465794 2.203375 1.091038 12 H 2.180746 3.396094 3.936426 3.449578 2.137398 13 S 5.153796 4.119778 2.975515 3.299173 4.570584 14 O 5.477846 4.591224 3.210438 2.991066 4.295496 15 O 4.875871 4.048218 3.243283 3.516059 4.451834 16 H 4.446774 3.238856 2.125580 2.917795 4.299506 17 H 3.903843 2.554497 2.094515 3.406903 4.550440 18 H 4.814845 4.536026 3.372994 2.162742 2.742310 19 H 4.959376 4.383281 3.042928 2.216912 3.304073 6 7 8 9 10 6 C 0.000000 7 H 2.178316 0.000000 8 H 3.414109 2.459944 0.000000 9 C 4.220672 4.529469 2.583078 0.000000 10 C 3.700904 5.329751 4.686249 3.042818 0.000000 11 H 2.126856 4.294676 4.974133 4.673685 2.622842 12 H 1.087617 2.494433 4.299225 5.307235 4.569865 13 S 5.353761 6.083341 4.424729 2.267025 3.110565 14 O 5.362917 6.517275 5.125193 2.758850 2.200000 15 O 5.061750 5.711105 4.374534 2.971228 3.621829 16 H 4.891892 5.329876 3.408986 1.073172 3.109758 17 H 4.749130 4.581852 2.281020 1.081659 4.085928 18 H 4.071490 5.882536 5.462860 3.905909 1.091145 19 H 4.519037 6.035044 5.166418 3.225542 1.083032 11 12 13 14 15 11 H 0.000000 12 H 2.461980 0.000000 13 S 5.161702 6.375498 0.000000 14 O 4.656858 6.344801 1.474409 0.000000 15 O 5.032432 5.986687 1.444081 2.566545 0.000000 16 H 5.090931 5.967020 2.592791 2.676421 3.668658 17 H 5.522437 5.807619 2.683805 3.565487 3.170638 18 H 2.583339 4.800593 3.427586 2.471830 3.678513 19 H 3.463431 5.392379 3.388164 2.210366 4.246099 16 17 18 19 16 H 0.000000 17 H 1.796327 0.000000 18 H 4.064424 4.886271 0.000000 19 H 2.916766 4.300834 1.853811 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 2.855171 -0.946421 0.198587 2 6 0 1.688181 -1.397250 -0.332144 3 6 0 0.587278 -0.519784 -0.610549 4 6 0 0.742165 0.864890 -0.288327 5 6 0 1.977886 1.299045 0.345012 6 6 0 3.012372 0.431580 0.543513 7 1 0 3.684284 -1.633113 0.368476 8 1 0 1.565103 -2.450910 -0.575774 9 6 0 -0.563770 -1.087176 -1.105323 10 6 0 -0.242685 1.871331 -0.470593 11 1 0 2.090508 2.346343 0.629349 12 1 0 3.955953 0.774435 0.961862 13 16 0 -2.268195 -0.387456 0.215560 14 8 0 -2.246183 0.969021 -0.361821 15 8 0 -1.820340 -0.682041 1.556461 16 1 0 -0.993346 -0.719800 -2.017571 17 1 0 -0.657679 -2.159269 -0.996765 18 1 0 -0.473253 2.528512 0.369376 19 1 0 -0.687860 2.119978 -1.426079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9127336 0.7017963 0.6139759 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 337.7953581053 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999211 -0.038878 -0.007980 -0.001197 Ang= -4.55 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) = 0.278689193345E-01 A.U. after 19 cycles NFock= 18 Conv=0.44D-08 -V/T= 1.0008 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 0.004499314 -0.003787964 0.001417453 2 6 0.009291816 -0.007648495 0.008885730 3 6 0.010752747 0.016928958 -0.002420785 4 6 -0.010069599 0.025647492 -0.001675234 5 6 -0.003451092 -0.004291876 0.006046594 6 6 -0.001500276 0.006162127 0.000075205 7 1 0.001601487 0.000830290 0.000412886 8 1 0.000232378 -0.001845807 -0.000486848 9 6 -0.027640140 -0.008483094 0.000617755 10 6 -0.003153477 -0.024294969 0.003831308 11 1 -0.002642268 -0.000500790 -0.000983158 12 1 0.000584081 -0.000985904 0.000027329 13 16 0.017145611 -0.005873299 -0.008228587 14 8 0.019804428 0.010198223 0.005175386 15 8 -0.003098913 -0.000062368 -0.004361507 16 1 -0.009274183 0.004869473 -0.000705320 17 1 -0.003251833 -0.004791078 -0.003651694 18 1 0.004961081 0.004819370 -0.006521390 19 1 -0.004791161 -0.006890289 0.002544877 ------------------------------------------------------------------- Cartesian Forces: Max 0.027640140 RMS 0.008662866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030578646 RMS 0.005850760 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.69D-02 DEPred=-2.16D-02 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 3.2548D+00 3.0092D+00 Trust test= 7.79D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00931 0.01480 0.01548 0.01659 Eigenvalues --- 0.02046 0.02067 0.02086 0.02127 0.02128 Eigenvalues --- 0.02144 0.04057 0.05032 0.05742 0.06078 Eigenvalues --- 0.07930 0.09337 0.09956 0.10452 0.12526 Eigenvalues --- 0.14031 0.15916 0.15999 0.16012 0.16077 Eigenvalues --- 0.19218 0.19785 0.21988 0.22682 0.24101 Eigenvalues --- 0.24504 0.28256 0.32439 0.32468 0.32529 Eigenvalues --- 0.32847 0.34831 0.34900 0.34949 0.35012 Eigenvalues --- 0.37502 0.39766 0.41146 0.44339 0.45322 Eigenvalues --- 0.45543 0.46161 0.89636 2.043391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.69196446D-02 EMin= 2.78741372D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12034318 RMS(Int)= 0.02323210 Iteration 2 RMS(Cart)= 0.03008565 RMS(Int)= 0.00257813 Iteration 3 RMS(Cart)= 0.00091799 RMS(Int)= 0.00239394 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00239394 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00239394 Iteration 1 RMS(Cart)= 0.00017359 RMS(Int)= 0.00004191 Iteration 2 RMS(Cart)= 0.00001757 RMS(Int)= 0.00004401 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00004453 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00004460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56807 0.00566 0.00000 -0.03460 -0.03397 2.53410 R2 2.70077 0.00461 0.00000 0.03620 0.03732 2.73809 R3 2.05957 0.00085 0.00000 -0.00012 -0.00012 2.05945 R4 2.71190 0.01834 0.00000 0.02167 0.02121 2.73311 R5 2.05686 0.00187 0.00000 -0.00036 -0.00036 2.05650 R6 2.70247 0.00548 0.00000 0.03935 0.03674 2.73921 R7 2.59908 0.03058 0.00000 -0.09057 -0.09044 2.50863 R8 2.74928 -0.00460 0.00000 0.05503 0.05444 2.80373 R9 2.68319 -0.02180 0.00000 -0.06690 -0.06865 2.61455 R10 2.57867 -0.00014 0.00000 -0.03126 -0.03075 2.54792 R11 2.06176 -0.00084 0.00000 0.00172 0.00172 2.06348 R12 2.05530 0.00014 0.00000 -0.00073 -0.00073 2.05456 R13 4.28406 -0.01784 0.00000 0.00000 0.00000 4.28406 R14 2.02800 0.00571 0.00000 -0.00797 -0.00797 2.02004 R15 2.04404 0.00416 0.00000 0.00380 0.00380 2.04784 R16 4.15740 -0.02090 0.00000 0.00000 0.00000 4.15740 R17 2.06197 -0.00260 0.00000 0.00337 0.00337 2.06533 R18 2.04663 -0.00116 0.00000 -0.00517 -0.00517 2.04147 R19 2.78623 -0.00257 0.00000 -0.05633 -0.05499 2.73124 R20 2.72892 -0.00510 0.00000 -0.01803 -0.01803 2.71089 A1 2.10432 -0.00148 0.00000 0.00857 0.00873 2.11306 A2 2.10033 0.00241 0.00000 0.00169 0.00161 2.10193 A3 2.07853 -0.00093 0.00000 -0.01026 -0.01034 2.06819 A4 2.13139 -0.00189 0.00000 0.00017 -0.00119 2.13020 A5 2.10095 0.00067 0.00000 0.00959 0.01028 2.11123 A6 2.05075 0.00122 0.00000 -0.00982 -0.00915 2.04159 A7 2.05469 -0.00346 0.00000 0.00474 0.00549 2.06018 A8 2.04830 0.00921 0.00000 0.00283 0.00844 2.05675 A9 2.17868 -0.00580 0.00000 -0.00919 -0.01606 2.16262 A10 2.07034 0.00178 0.00000 -0.02364 -0.02207 2.04827 A11 2.19231 -0.00047 0.00000 -0.03123 -0.03962 2.15269 A12 2.01916 -0.00132 0.00000 0.05422 0.06090 2.08006 A13 2.11476 0.00339 0.00000 0.00414 0.00253 2.11729 A14 2.08011 -0.00451 0.00000 -0.01238 -0.01162 2.06849 A15 2.08754 0.00111 0.00000 0.00782 0.00861 2.09616 A16 2.08799 0.00164 0.00000 0.00397 0.00403 2.09202 A17 2.08542 -0.00199 0.00000 -0.01099 -0.01102 2.07440 A18 2.10978 0.00035 0.00000 0.00702 0.00699 2.11677 A19 1.86740 -0.00575 0.00000 -0.07622 -0.08085 1.78655 A20 2.09390 0.00180 0.00000 0.03385 0.03000 2.12390 A21 2.03247 0.00495 0.00000 0.02501 0.02503 2.05750 A22 1.65959 -0.00148 0.00000 -0.04147 -0.03974 1.61985 A23 1.75399 -0.00013 0.00000 0.01397 0.01747 1.77146 A24 1.97128 -0.00224 0.00000 0.00807 0.00622 1.97749 A25 1.91197 0.00401 0.00000 -0.05585 -0.06421 1.84776 A26 2.06537 -0.00055 0.00000 -0.00012 0.00023 2.06561 A27 2.16650 0.00103 0.00000 0.02933 0.02439 2.19089 A28 1.58732 0.00071 0.00000 0.04268 0.04801 1.63533 A29 1.33198 -0.00372 0.00000 -0.08261 -0.07954 1.25244 A30 2.04206 -0.00065 0.00000 -0.01503 -0.01582 2.02624 A31 1.61538 -0.00199 0.00000 -0.01521 -0.01779 1.59759 A32 1.81820 0.00407 0.00000 0.01222 0.01042 1.82862 A33 2.14918 0.00060 0.00000 0.07449 0.07433 2.22351 A34 1.99357 0.00442 0.00000 0.03272 0.02621 2.01978 D1 0.03643 0.00017 0.00000 0.01383 0.01435 0.05078 D2 -3.12085 0.00016 0.00000 0.00957 0.01014 -3.11071 D3 -3.10697 0.00010 0.00000 0.01272 0.01285 -3.09412 D4 0.01894 0.00009 0.00000 0.00846 0.00864 0.02758 D5 0.00694 -0.00022 0.00000 -0.00101 -0.00107 0.00587 D6 -3.13549 -0.00016 0.00000 -0.00212 -0.00249 -3.13798 D7 -3.13287 -0.00015 0.00000 0.00007 0.00039 -3.13248 D8 0.00788 -0.00009 0.00000 -0.00103 -0.00103 0.00685 D9 -0.01872 0.00000 0.00000 -0.00338 -0.00359 -0.02231 D10 -3.10417 0.00090 0.00000 0.02701 0.02821 -3.07597 D11 3.13813 0.00001 0.00000 0.00060 0.00030 3.13842 D12 0.05267 0.00091 0.00000 0.03099 0.03209 0.08476 D13 -0.03901 -0.00027 0.00000 -0.01706 -0.01711 -0.05612 D14 -3.12162 -0.00006 0.00000 -0.00479 -0.00465 -3.12627 D15 3.04183 -0.00071 0.00000 -0.04947 -0.05007 2.99177 D16 -0.04077 -0.00050 0.00000 -0.03720 -0.03761 -0.07838 D17 2.22688 -0.00308 0.00000 -0.16631 -0.16461 2.06228 D18 -2.19829 -0.00804 0.00000 -0.25446 -0.25628 -2.45457 D19 0.28265 -0.00175 0.00000 -0.14676 -0.14536 0.13729 D20 -0.85417 -0.00225 0.00000 -0.13407 -0.13162 -0.98578 D21 1.00385 -0.00720 0.00000 -0.22222 -0.22329 0.78056 D22 -2.79840 -0.00092 0.00000 -0.11452 -0.11237 -2.91078 D23 0.08257 0.00055 0.00000 0.02988 0.03028 0.11285 D24 -3.10128 0.00027 0.00000 0.01850 0.01893 -3.08235 D25 -3.11223 0.00037 0.00000 0.01624 0.01513 -3.09709 D26 -0.01289 0.00010 0.00000 0.00485 0.00379 -0.00911 D27 0.48036 0.00356 0.00000 0.21584 0.21185 0.69221 D28 2.26416 0.00669 0.00000 0.23331 0.23048 2.49464 D29 -1.02782 0.00525 0.00000 0.34644 0.34739 -0.68043 D30 -2.60378 0.00368 0.00000 0.23003 0.22707 -2.37671 D31 -0.81997 0.00680 0.00000 0.24751 0.24570 -0.57428 D32 2.17122 0.00536 0.00000 0.36063 0.36261 2.53384 D33 -0.06643 -0.00031 0.00000 -0.02144 -0.02200 -0.08844 D34 3.07601 -0.00037 0.00000 -0.02031 -0.02054 3.05547 D35 3.11760 0.00009 0.00000 -0.00953 -0.00999 3.10760 D36 -0.02315 0.00004 0.00000 -0.00840 -0.00853 -0.03168 D37 1.29062 -0.00116 0.00000 0.08229 0.08154 1.37216 D38 -0.89360 -0.00206 0.00000 0.00587 0.00644 -0.88716 D39 -0.86453 -0.00071 0.00000 0.08656 0.08448 -0.78005 D40 -3.04874 -0.00161 0.00000 0.01014 0.00938 -3.03937 D41 -2.86278 0.00199 0.00000 0.08580 0.08492 -2.77785 D42 1.23619 0.00109 0.00000 0.00938 0.00982 1.24602 D43 0.26532 -0.00489 0.00000 -0.21453 -0.21635 0.04897 D44 -1.84023 -0.00551 0.00000 -0.21961 -0.22036 -2.06059 D45 2.39042 -0.00505 0.00000 -0.20167 -0.19735 2.19307 D46 -0.84427 -0.00437 0.00000 0.06220 0.06706 -0.77721 D47 1.05423 -0.00063 0.00000 0.08649 0.08793 1.14216 Item Value Threshold Converged? Maximum Force 0.031298 0.000450 NO RMS Force 0.005210 0.000300 NO Maximum Displacement 0.549585 0.001800 NO RMS Displacement 0.143859 0.001200 NO Predicted change in Energy=-1.591321D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057263 -0.794112 0.516124 2 6 0 1.939288 -1.312994 -0.012216 3 6 0 0.830188 -0.483218 -0.428335 4 6 0 0.940293 0.949013 -0.234125 5 6 0 2.158153 1.453043 0.447080 6 6 0 3.181155 0.629893 0.753350 7 1 0 3.894491 -1.439991 0.779910 8 1 0 1.836995 -2.385851 -0.163239 9 6 0 -0.265642 -1.088644 -0.869810 10 6 0 -0.060076 1.841787 -0.575375 11 1 0 2.235089 2.522518 0.653610 12 1 0 4.105101 1.012268 1.180173 13 16 0 -1.827943 -0.418845 0.630185 14 8 0 -1.951834 0.868445 -0.015146 15 8 0 -1.247910 -0.698612 1.912056 16 1 0 -0.822365 -0.707636 -1.699004 17 1 0 -0.322601 -2.166587 -0.774248 18 1 0 -0.229598 2.704356 0.074029 19 1 0 -0.682592 1.780463 -1.456144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340989 0.000000 3 C 2.438959 1.446301 0.000000 4 C 2.843047 2.482722 1.449526 0.000000 5 C 2.421336 2.812439 2.505783 1.483668 0.000000 6 C 1.448935 2.429636 2.856998 2.469495 1.348299 7 H 1.089813 2.113389 3.430047 3.932288 3.390470 8 H 2.117598 1.088253 2.168859 3.454044 3.900351 9 C 3.612377 2.376451 1.327511 2.451616 3.750888 10 C 4.225770 3.777200 2.493960 1.383559 2.473272 11 H 3.419781 3.904097 3.489814 2.222721 1.091948 12 H 2.191331 3.394022 3.943201 3.467023 2.126573 13 S 4.900926 3.924820 2.861865 3.206431 4.407545 14 O 5.304470 4.460887 3.120475 2.901524 4.177009 15 O 4.526837 3.773395 3.137247 3.479797 4.286845 16 H 4.468309 3.292178 2.096638 2.827953 4.261185 17 H 3.869396 2.534848 2.069374 3.404937 4.554943 18 H 4.820599 4.566246 3.396490 2.131861 2.721453 19 H 4.950232 4.304493 2.910180 2.195085 3.435011 6 7 8 9 10 6 C 0.000000 7 H 2.189514 0.000000 8 H 3.426603 2.453053 0.000000 9 C 4.179525 4.489068 2.569645 0.000000 10 C 3.706720 5.314646 4.652059 2.952350 0.000000 11 H 2.118258 4.297795 4.991774 4.649189 2.691018 12 H 1.087228 2.493620 4.300730 5.264947 4.595514 13 S 5.119188 5.814758 4.234432 2.267025 3.112746 14 O 5.195678 6.335654 4.996759 2.721009 2.200000 15 O 4.766984 5.317488 4.082924 2.975862 3.748585 16 H 4.881720 5.378669 3.499597 1.068957 2.888457 17 H 4.736048 4.552715 2.255053 1.083668 4.021881 18 H 4.049458 5.889141 5.498846 3.908833 1.092927 19 H 4.597196 6.026687 5.037668 2.957940 1.080297 11 12 13 14 15 11 H 0.000000 12 H 2.460705 0.000000 13 S 5.016013 6.127935 0.000000 14 O 4.551210 6.175430 1.445309 0.000000 15 O 4.908221 5.667229 1.434539 2.581721 0.000000 16 H 5.031571 5.960507 2.553373 2.568095 3.636059 17 H 5.528857 5.790460 2.700573 3.527330 3.198027 18 H 2.538437 4.782921 3.552239 2.518852 3.999436 19 H 3.676217 5.519266 3.240611 2.125848 4.220210 16 17 18 19 16 H 0.000000 17 H 1.798186 0.000000 18 H 3.890592 4.945129 0.000000 19 H 2.503828 4.021664 1.843966 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 2.717329 -0.995207 0.159491 2 6 0 1.586814 -1.364828 -0.459837 3 6 0 0.524507 -0.425199 -0.743364 4 6 0 0.696117 0.947881 -0.311708 5 6 0 1.922902 1.272676 0.456911 6 6 0 2.901541 0.361960 0.632329 7 1 0 3.519273 -1.715352 0.320640 8 1 0 1.438576 -2.391505 -0.788858 9 6 0 -0.589431 -0.895559 -1.291259 10 6 0 -0.256102 1.931899 -0.509756 11 1 0 2.044636 2.288013 0.839824 12 1 0 3.833916 0.623313 1.126735 13 16 0 -2.146994 -0.410210 0.282856 14 8 0 -2.200223 0.970870 -0.139875 15 8 0 -1.604027 -0.926630 1.506130 16 1 0 -1.112848 -0.355778 -2.051087 17 1 0 -0.697166 -1.970401 -1.377535 18 1 0 -0.398112 2.681667 0.272657 19 1 0 -0.864424 2.047745 -1.394948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8209143 0.7531837 0.6586103 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5042754753 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999013 -0.043314 -0.009742 -0.001298 Ang= -5.09 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) = 0.150152267684E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015474552 0.004498760 0.006955427 2 6 0.001638847 -0.010717726 0.004248318 3 6 0.043480932 0.032855790 0.012634626 4 6 0.004820132 0.021802138 0.002817623 5 6 -0.017655773 -0.000537452 -0.003974147 6 6 0.003004848 -0.003733249 0.000825076 7 1 0.002255075 0.001343845 0.001240788 8 1 0.000262677 -0.002408573 -0.000498890 9 6 -0.044060655 -0.032637027 -0.022043415 10 6 0.006904677 -0.010163203 0.010542057 11 1 -0.003745013 -0.001012656 -0.001901322 12 1 0.000779653 -0.001523555 0.000762502 13 16 0.003772129 -0.008857084 0.002755326 14 8 0.003086797 0.011785641 0.003038613 15 8 -0.003598493 0.000402820 -0.001933891 16 1 -0.012406921 0.004592106 -0.003473821 17 1 -0.004999878 -0.005594674 -0.004177438 18 1 0.003447715 0.003580730 -0.009561246 19 1 -0.002461301 -0.003676632 0.001743814 ------------------------------------------------------------------- Cartesian Forces: Max 0.044060655 RMS 0.012493500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071764860 RMS 0.008784234 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.29D-02 DEPred=-1.59D-02 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 9.46D-01 DXNew= 5.0454D+00 2.8374D+00 Trust test= 8.08D-01 RLast= 9.46D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00734 0.00988 0.01475 0.01554 0.01671 Eigenvalues --- 0.02052 0.02069 0.02099 0.02127 0.02129 Eigenvalues --- 0.02150 0.04074 0.04726 0.05610 0.05839 Eigenvalues --- 0.08211 0.09086 0.09608 0.09765 0.12287 Eigenvalues --- 0.13627 0.15623 0.15992 0.16007 0.16016 Eigenvalues --- 0.18676 0.19652 0.21973 0.22510 0.23045 Eigenvalues --- 0.24140 0.26511 0.30575 0.32443 0.32484 Eigenvalues --- 0.32760 0.33176 0.34846 0.34923 0.34971 Eigenvalues --- 0.35023 0.39037 0.41856 0.42880 0.44728 Eigenvalues --- 0.45530 0.46151 0.88829 1.241621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.18162972D-02 EMin= 7.34226137D-03 Quartic linear search produced a step of 0.31548. Iteration 1 RMS(Cart)= 0.08588058 RMS(Int)= 0.00478816 Iteration 2 RMS(Cart)= 0.00516653 RMS(Int)= 0.00196049 Iteration 3 RMS(Cart)= 0.00002081 RMS(Int)= 0.00196044 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00196044 Iteration 1 RMS(Cart)= 0.00021703 RMS(Int)= 0.00005399 Iteration 2 RMS(Cart)= 0.00002339 RMS(Int)= 0.00005688 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00005767 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00005778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53410 0.01733 -0.01072 0.00220 -0.00813 2.52597 R2 2.73809 -0.00105 0.01177 0.02574 0.03832 2.77641 R3 2.05945 0.00124 -0.00004 0.00110 0.00106 2.06051 R4 2.73311 0.02067 0.00669 0.03570 0.04201 2.77512 R5 2.05650 0.00242 -0.00011 0.00553 0.00542 2.06192 R6 2.73921 0.00735 0.01159 0.04246 0.05168 2.79088 R7 2.50863 0.07176 -0.02853 0.07125 0.04227 2.55090 R8 2.80373 -0.01581 0.01718 0.01909 0.03590 2.83963 R9 2.61455 -0.01222 -0.02166 -0.06528 -0.08806 2.52649 R10 2.54792 0.00834 -0.00970 -0.00956 -0.01881 2.52910 R11 2.06348 -0.00162 0.00054 -0.00010 0.00045 2.06393 R12 2.05456 0.00043 -0.00023 -0.00025 -0.00048 2.05409 R13 4.28406 0.00090 0.00000 0.00000 0.00000 4.28406 R14 2.02004 0.01079 -0.00251 0.01329 0.01078 2.03082 R15 2.04784 0.00546 0.00120 0.01279 0.01399 2.06182 R16 4.15740 -0.00114 0.00000 0.00000 0.00000 4.15740 R17 2.06533 -0.00339 0.00106 -0.00010 0.00096 2.06629 R18 2.04147 0.00021 -0.00163 -0.00182 -0.00345 2.03801 R19 2.73124 0.00741 -0.01735 0.00936 -0.00715 2.72409 R20 2.71089 -0.00326 -0.00569 -0.01483 -0.02051 2.69037 A1 2.11306 -0.00366 0.00276 0.00068 0.00343 2.11649 A2 2.10193 0.00453 0.00051 0.01381 0.01432 2.11625 A3 2.06819 -0.00087 -0.00326 -0.01449 -0.01775 2.05044 A4 2.13020 -0.00287 -0.00038 -0.00151 -0.00303 2.12717 A5 2.11123 0.00105 0.00324 0.00839 0.01221 2.12344 A6 2.04159 0.00183 -0.00289 -0.00674 -0.00907 2.03252 A7 2.06018 -0.00445 0.00173 -0.00264 0.00009 2.06027 A8 2.05675 0.01345 0.00266 0.01327 0.02047 2.07722 A9 2.16262 -0.00907 -0.00507 -0.00875 -0.01966 2.14297 A10 2.04827 0.00407 -0.00696 -0.00967 -0.01575 2.03252 A11 2.15269 0.00290 -0.01250 -0.01391 -0.03271 2.11998 A12 2.08006 -0.00697 0.01921 0.02636 0.05021 2.13027 A13 2.11729 0.00487 0.00080 0.00963 0.00928 2.12657 A14 2.06849 -0.00655 -0.00367 -0.02617 -0.02930 2.03919 A15 2.09616 0.00169 0.00272 0.01727 0.02051 2.11667 A16 2.09202 0.00207 0.00127 0.00614 0.00748 2.09950 A17 2.07440 -0.00281 -0.00348 -0.01637 -0.01989 2.05451 A18 2.11677 0.00074 0.00220 0.01023 0.01240 2.12917 A19 1.78655 -0.00835 -0.02551 -0.05159 -0.08027 1.70628 A20 2.12390 0.00083 0.00946 0.00705 0.01133 2.13523 A21 2.05750 0.00693 0.00790 0.03970 0.04712 2.10462 A22 1.61985 -0.00064 -0.01254 -0.02056 -0.03183 1.58802 A23 1.77146 0.00120 0.00551 0.00407 0.01339 1.78485 A24 1.97749 -0.00375 0.00196 -0.01141 -0.01154 1.96595 A25 1.84776 0.00541 -0.02026 -0.01720 -0.04348 1.80428 A26 2.06561 0.00053 0.00007 0.01861 0.01908 2.08468 A27 2.19089 0.00101 0.00770 0.00172 0.00676 2.19765 A28 1.63533 0.00091 0.01515 0.02869 0.04887 1.68420 A29 1.25244 -0.00309 -0.02509 -0.01196 -0.03603 1.21641 A30 2.02624 -0.00167 -0.00499 -0.02047 -0.02539 2.00085 A31 1.59759 -0.00141 -0.00561 -0.02089 -0.02804 1.56955 A32 1.82862 0.00628 0.00329 0.01140 0.01416 1.84278 A33 2.22351 -0.00100 0.02345 0.03982 0.06289 2.28640 A34 2.01978 0.00393 0.00827 0.00891 0.01127 2.03105 D1 0.05078 -0.00027 0.00453 -0.01675 -0.01190 0.03887 D2 -3.11071 0.00022 0.00320 -0.00797 -0.00410 -3.11481 D3 -3.09412 -0.00055 0.00405 -0.01559 -0.01159 -3.10571 D4 0.02758 -0.00006 0.00273 -0.00681 -0.00378 0.02380 D5 0.00587 -0.00047 -0.00034 -0.00177 -0.00233 0.00354 D6 -3.13798 -0.00044 -0.00078 -0.00144 -0.00247 -3.14045 D7 -3.13248 -0.00021 0.00012 -0.00296 -0.00269 -3.13517 D8 0.00685 -0.00018 -0.00032 -0.00263 -0.00283 0.00402 D9 -0.02231 0.00019 -0.00113 0.01326 0.01224 -0.01007 D10 -3.07597 0.00157 0.00890 -0.00899 0.00138 -3.07459 D11 3.13842 -0.00028 0.00009 0.00466 0.00459 -3.14017 D12 0.08476 0.00110 0.01012 -0.01759 -0.00627 0.07849 D13 -0.05612 -0.00009 -0.00540 0.00777 0.00169 -0.05443 D14 -3.12627 0.00027 -0.00147 -0.03895 -0.03932 3.11759 D15 2.99177 -0.00032 -0.01579 0.03270 0.01522 3.00699 D16 -0.07838 0.00004 -0.01187 -0.01402 -0.02579 -0.10418 D17 2.06228 -0.00175 -0.05193 -0.01766 -0.06918 1.99309 D18 -2.45457 -0.00787 -0.08085 -0.07512 -0.15764 -2.61221 D19 0.13729 -0.00079 -0.04586 -0.00635 -0.05087 0.08641 D20 -0.98578 -0.00063 -0.04152 -0.04176 -0.08180 -1.06758 D21 0.78056 -0.00675 -0.07044 -0.09921 -0.17026 0.61030 D22 -2.91078 0.00033 -0.03545 -0.03045 -0.06349 -2.97427 D23 0.11285 0.00006 0.00955 -0.02531 -0.01506 0.09779 D24 -3.08235 0.00027 0.00597 -0.00902 -0.00279 -3.08514 D25 -3.09709 0.00010 0.00477 0.01774 0.02267 -3.07443 D26 -0.00911 0.00032 0.00119 0.03404 0.03494 0.02583 D27 0.69221 0.00225 0.06684 0.05822 0.12066 0.81287 D28 2.49464 0.00693 0.07271 0.09009 0.16015 2.65479 D29 -0.68043 0.00229 0.10960 0.08432 0.19399 -0.48644 D30 -2.37671 0.00218 0.07164 0.01213 0.08013 -2.29658 D31 -0.57428 0.00687 0.07751 0.04400 0.11962 -0.45466 D32 2.53384 0.00223 0.11440 0.03823 0.15346 2.68730 D33 -0.08844 0.00022 -0.00694 0.02200 0.01489 -0.07355 D34 3.05547 0.00020 -0.00648 0.02169 0.01508 3.07055 D35 3.10760 0.00025 -0.00315 0.00677 0.00360 3.11120 D36 -0.03168 0.00023 -0.00269 0.00647 0.00379 -0.02789 D37 1.37216 -0.00330 0.02572 0.03067 0.05595 1.42811 D38 -0.88716 -0.00330 0.00203 -0.00699 -0.00433 -0.89149 D39 -0.78005 -0.00228 0.02665 0.03983 0.06418 -0.71587 D40 -3.03937 -0.00228 0.00296 0.00217 0.00390 -3.03547 D41 -2.77785 0.00157 0.02679 0.05605 0.08213 -2.69572 D42 1.24602 0.00157 0.00310 0.01839 0.02185 1.26786 D43 0.04897 -0.00521 -0.06825 -0.04637 -0.11709 -0.06812 D44 -2.06059 -0.00744 -0.06952 -0.07264 -0.14357 -2.20417 D45 2.19307 -0.00566 -0.06226 -0.04246 -0.10213 2.09094 D46 -0.77721 -0.00706 0.02116 -0.01834 0.00532 -0.77189 D47 1.14216 -0.00040 0.02774 -0.00856 0.01952 1.16169 Item Value Threshold Converged? Maximum Force 0.071845 0.000450 NO RMS Force 0.008871 0.000300 NO Maximum Displacement 0.363521 0.001800 NO RMS Displacement 0.087342 0.001200 NO Predicted change in Energy=-9.107943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.032733 -0.800642 0.553258 2 6 0 1.934506 -1.319006 -0.005242 3 6 0 0.816190 -0.475163 -0.445558 4 6 0 0.925698 0.983734 -0.243620 5 6 0 2.156382 1.470519 0.468041 6 6 0 3.154601 0.642744 0.798964 7 1 0 3.870949 -1.433466 0.846255 8 1 0 1.826904 -2.392523 -0.168116 9 6 0 -0.297350 -1.064386 -0.930351 10 6 0 -0.039624 1.817980 -0.643185 11 1 0 2.218250 2.542257 0.669078 12 1 0 4.073446 1.002073 1.255168 13 16 0 -1.720573 -0.431467 0.716844 14 8 0 -1.878665 0.853965 0.083862 15 8 0 -1.083581 -0.800532 1.935411 16 1 0 -0.918613 -0.596907 -1.672235 17 1 0 -0.399861 -2.150585 -0.920541 18 1 0 -0.181412 2.766680 -0.118338 19 1 0 -0.722525 1.650022 -1.460823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336684 0.000000 3 C 2.452882 1.468530 0.000000 4 C 2.873778 2.525298 1.476872 0.000000 5 C 2.435862 2.838076 2.533073 1.502665 0.000000 6 C 1.469213 2.446190 2.875190 2.484202 1.338343 7 H 1.090376 2.118480 3.452344 3.962976 3.393510 8 H 2.123320 1.091120 2.185128 3.495279 3.928911 9 C 3.655147 2.429370 1.349881 2.482386 3.795002 10 C 4.210467 3.760963 2.455602 1.336962 2.485557 11 H 3.442640 3.929958 3.508990 2.220968 1.092184 12 H 2.196712 3.398692 3.960355 3.486405 2.124652 13 S 4.770426 3.829979 2.790745 3.150879 4.325533 14 O 5.203834 4.389763 3.051084 2.826401 4.099920 15 O 4.342163 3.625437 3.063333 3.459622 4.219977 16 H 4.539544 3.382393 2.128168 2.817952 4.279092 17 H 3.972043 2.641697 2.124012 3.469767 4.644882 18 H 4.848459 4.602471 3.407614 2.102448 2.736632 19 H 4.915713 4.241894 2.813329 2.154569 3.469992 6 7 8 9 10 6 C 0.000000 7 H 2.196825 0.000000 8 H 3.451213 2.475249 0.000000 9 C 4.221467 4.546126 2.618664 0.000000 10 C 3.696491 5.299331 4.630113 2.908078 0.000000 11 H 2.121738 4.309197 5.020567 4.679133 2.710093 12 H 1.086976 2.477915 4.312304 5.305714 4.602911 13 S 4.992794 5.682066 4.148914 2.267025 3.120142 14 O 5.088197 6.234713 4.932992 2.685006 2.200000 15 O 4.619171 5.112165 3.928126 2.983348 3.820420 16 H 4.922868 5.475630 3.608943 1.074661 2.768257 17 H 4.836691 4.677140 2.362870 1.091070 3.994522 18 H 4.059745 5.915513 5.536532 3.917891 1.093435 19 H 4.599277 5.994207 4.951045 2.798247 1.078469 11 12 13 14 15 11 H 0.000000 12 H 2.481415 0.000000 13 S 4.935549 5.992953 0.000000 14 O 4.469622 6.068074 1.441524 0.000000 15 O 4.866202 5.505183 1.423683 2.607250 0.000000 16 H 5.017569 6.003922 2.525512 2.471965 3.617152 17 H 5.603941 5.889264 2.716740 3.496142 3.232116 18 H 2.535501 4.806680 3.646189 2.565158 4.213882 19 H 3.739080 5.549575 3.173473 2.087204 4.203568 16 17 18 19 16 H 0.000000 17 H 1.802239 0.000000 18 H 3.777801 4.987058 0.000000 19 H 2.265356 3.852354 1.828112 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 2.648878 -1.033476 0.117856 2 6 0 1.531955 -1.354669 -0.542479 3 6 0 0.472616 -0.370568 -0.799241 4 6 0 0.663776 1.003518 -0.292785 5 6 0 1.908437 1.253551 0.511146 6 6 0 2.850717 0.315496 0.663862 7 1 0 3.443504 -1.763610 0.274041 8 1 0 1.364565 -2.361124 -0.929225 9 6 0 -0.664999 -0.775504 -1.402594 10 6 0 -0.244113 1.960364 -0.511076 11 1 0 2.029419 2.253003 0.934613 12 1 0 3.781046 0.514006 1.189788 13 16 0 -2.076808 -0.418874 0.334937 14 8 0 -2.148579 0.978313 -0.012496 15 8 0 -1.483477 -1.074638 1.450646 16 1 0 -1.245048 -0.125207 -2.031526 17 1 0 -0.831010 -1.831058 -1.623226 18 1 0 -0.339156 2.783870 0.201948 19 1 0 -0.921547 2.010437 -1.348734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7601205 0.7820151 0.6819003 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 341.3129325255 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 -0.026722 -0.008543 0.001596 Ang= -3.22 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) = 0.734491934566E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015331501 0.014770091 0.008655064 2 6 -0.014283060 -0.002812964 -0.002894808 3 6 0.027412299 0.014777574 0.005309958 4 6 0.040838183 -0.021865581 0.012446633 5 6 -0.029875343 0.002087564 -0.010006552 6 6 0.005691720 -0.017866377 0.000207633 7 1 0.001026881 0.001290460 0.000749245 8 1 0.000212751 0.000092931 -0.000225667 9 6 -0.010963439 -0.019026477 -0.011493774 10 6 -0.015374868 0.022503900 0.001769484 11 1 -0.002407547 -0.001412760 -0.001587684 12 1 0.000534321 -0.001017796 0.000701008 13 16 -0.004832700 -0.005230868 -0.001334553 14 8 -0.003271015 0.007613370 0.008503402 15 8 -0.001010011 0.000389707 0.004208754 16 1 -0.007229928 0.002991837 -0.002369212 17 1 -0.000140514 0.001530704 -0.002645686 18 1 0.001726044 0.002728560 -0.008792832 19 1 -0.003385276 -0.001543876 -0.001200415 ------------------------------------------------------------------- Cartesian Forces: Max 0.040838183 RMS 0.011210285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029093032 RMS 0.005916484 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.67D-03 DEPred=-9.11D-03 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 5.0454D+00 1.6605D+00 Trust test= 8.42D-01 RLast= 5.53D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.01203 0.01570 0.01619 0.01842 Eigenvalues --- 0.02051 0.02070 0.02099 0.02125 0.02129 Eigenvalues --- 0.02150 0.04042 0.04606 0.05516 0.05819 Eigenvalues --- 0.07849 0.09477 0.09542 0.09990 0.12239 Eigenvalues --- 0.13523 0.15542 0.15991 0.16006 0.16016 Eigenvalues --- 0.18566 0.19954 0.21988 0.22583 0.23968 Eigenvalues --- 0.24836 0.28240 0.32362 0.32442 0.32564 Eigenvalues --- 0.32876 0.34842 0.34911 0.34953 0.35014 Eigenvalues --- 0.38615 0.40935 0.41735 0.44405 0.45497 Eigenvalues --- 0.46110 0.49324 0.71895 0.900911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.78852811D-03 EMin= 6.63822225D-03 Quartic linear search produced a step of 0.06915. Iteration 1 RMS(Cart)= 0.05591933 RMS(Int)= 0.00247060 Iteration 2 RMS(Cart)= 0.00261765 RMS(Int)= 0.00051122 Iteration 3 RMS(Cart)= 0.00000742 RMS(Int)= 0.00051118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051118 Iteration 1 RMS(Cart)= 0.00004075 RMS(Int)= 0.00001251 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00001321 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52597 0.01538 -0.00056 0.02008 0.01959 2.54556 R2 2.77641 -0.01269 0.00265 -0.01143 -0.00866 2.76775 R3 2.06051 0.00024 0.00007 0.00027 0.00034 2.06086 R4 2.77512 -0.00001 0.00290 -0.00752 -0.00466 2.77046 R5 2.06192 -0.00008 0.00037 -0.00039 -0.00001 2.06191 R6 2.79088 -0.00558 0.00357 0.00135 0.00490 2.79578 R7 2.55090 0.02853 0.00292 0.01991 0.02325 2.57415 R8 2.83963 -0.02471 0.00248 -0.03033 -0.02792 2.81171 R9 2.52649 0.02909 -0.00609 0.07062 0.06422 2.59071 R10 2.52910 0.01179 -0.00130 0.01514 0.01389 2.54299 R11 2.06393 -0.00181 0.00003 -0.00316 -0.00313 2.06080 R12 2.05409 0.00041 -0.00003 0.00096 0.00093 2.05502 R13 4.28406 0.01016 0.00000 0.00000 0.00000 4.28406 R14 2.03082 0.00712 0.00075 0.01351 0.01426 2.04507 R15 2.06182 -0.00153 0.00097 -0.00235 -0.00139 2.06044 R16 4.15740 0.00432 0.00000 0.00000 0.00000 4.15740 R17 2.06629 -0.00208 0.00007 0.00025 0.00032 2.06661 R18 2.03801 0.00329 -0.00024 0.00807 0.00783 2.04584 R19 2.72409 0.00647 -0.00049 0.02601 0.02554 2.74963 R20 2.69037 0.00305 -0.00142 -0.00283 -0.00425 2.68612 A1 2.11649 -0.00415 0.00024 -0.00740 -0.00711 2.10938 A2 2.11625 0.00392 0.00099 0.01329 0.01424 2.13049 A3 2.05044 0.00023 -0.00123 -0.00592 -0.00719 2.04325 A4 2.12717 -0.00154 -0.00021 -0.00182 -0.00212 2.12505 A5 2.12344 0.00068 0.00084 0.00553 0.00641 2.12984 A6 2.03252 0.00086 -0.00063 -0.00363 -0.00423 2.02829 A7 2.06027 -0.00142 0.00001 0.00353 0.00347 2.06374 A8 2.07722 0.00538 0.00142 0.00496 0.00674 2.08396 A9 2.14297 -0.00405 -0.00136 -0.01043 -0.01243 2.13054 A10 2.03252 0.00490 -0.00109 -0.00047 -0.00137 2.03114 A11 2.11998 0.00402 -0.00226 0.00461 0.00095 2.12093 A12 2.13027 -0.00896 0.00347 -0.00507 -0.00088 2.12939 A13 2.12657 0.00241 0.00064 0.00514 0.00560 2.13217 A14 2.03919 -0.00394 -0.00203 -0.01817 -0.02014 2.01904 A15 2.11667 0.00154 0.00142 0.01345 0.01493 2.13160 A16 2.09950 -0.00019 0.00052 0.00065 0.00120 2.10070 A17 2.05451 -0.00110 -0.00138 -0.00868 -0.01009 2.04443 A18 2.12917 0.00129 0.00086 0.00801 0.00883 2.13800 A19 1.70628 -0.00117 -0.00555 -0.00345 -0.00977 1.69651 A20 2.13523 0.00087 0.00078 0.00407 0.00438 2.13961 A21 2.10462 0.00097 0.00326 0.01026 0.01352 2.11814 A22 1.58802 -0.00204 -0.00220 -0.02170 -0.02373 1.56429 A23 1.78485 0.00164 0.00093 0.01336 0.01489 1.79974 A24 1.96595 -0.00119 -0.00080 -0.00979 -0.01069 1.95527 A25 1.80428 -0.00231 -0.00301 -0.03428 -0.03867 1.76562 A26 2.08468 0.00304 0.00132 0.02446 0.02651 2.11120 A27 2.19765 -0.00062 0.00047 0.00082 0.00029 2.19794 A28 1.68420 0.00310 0.00338 0.05148 0.05591 1.74011 A29 1.21641 0.00083 -0.00249 -0.01663 -0.01877 1.19764 A30 2.00085 -0.00242 -0.00176 -0.02528 -0.02681 1.97405 A31 1.56955 0.00301 -0.00194 0.02519 0.02134 1.59089 A32 1.84278 0.00136 0.00098 0.01702 0.01683 1.85961 A33 2.28640 -0.00187 0.00435 0.02050 0.02443 2.31083 A34 2.03105 0.00209 0.00078 0.02786 0.02661 2.05767 D1 0.03887 0.00001 -0.00082 0.00240 0.00169 0.04056 D2 -3.11481 0.00005 -0.00028 0.01043 0.01034 -3.10446 D3 -3.10571 -0.00019 -0.00080 -0.00744 -0.00828 -3.11399 D4 0.02380 -0.00015 -0.00026 0.00059 0.00037 0.02417 D5 0.00354 -0.00013 -0.00016 -0.00609 -0.00629 -0.00276 D6 -3.14045 -0.00041 -0.00017 -0.01455 -0.01475 3.12798 D7 -3.13517 0.00006 -0.00019 0.00335 0.00316 -3.13202 D8 0.00402 -0.00022 -0.00020 -0.00511 -0.00530 -0.00128 D9 -0.01007 -0.00044 0.00085 0.00462 0.00541 -0.00466 D10 -3.07459 0.00097 0.00010 0.03247 0.03293 -3.04167 D11 -3.14017 -0.00047 0.00032 -0.00307 -0.00284 3.14017 D12 0.07849 0.00093 -0.00043 0.02478 0.02468 0.10317 D13 -0.05443 0.00022 0.00012 -0.00856 -0.00854 -0.06297 D14 3.11759 0.00176 -0.00272 0.02559 0.02300 3.14059 D15 3.00699 -0.00080 0.00105 -0.03677 -0.03590 2.97108 D16 -0.10418 0.00075 -0.00178 -0.00262 -0.00436 -0.10854 D17 1.99309 -0.00010 -0.00478 -0.05024 -0.05479 1.93830 D18 -2.61221 -0.00313 -0.01090 -0.07772 -0.08881 -2.70102 D19 0.08641 -0.00164 -0.00352 -0.06773 -0.07105 0.01536 D20 -1.06758 0.00123 -0.00566 -0.02169 -0.02697 -1.09455 D21 0.61030 -0.00180 -0.01177 -0.04917 -0.06098 0.54932 D22 -2.97427 -0.00031 -0.00439 -0.03918 -0.04322 -3.01749 D23 0.09779 0.00000 -0.00104 0.00564 0.00475 0.10254 D24 -3.08514 0.00040 -0.00019 0.01747 0.01724 -3.06790 D25 -3.07443 -0.00131 0.00157 -0.02854 -0.02692 -3.10135 D26 0.02583 -0.00090 0.00242 -0.01671 -0.01444 0.01139 D27 0.81287 0.00077 0.00834 0.05002 0.05759 0.87046 D28 2.65479 0.00427 0.01107 0.10021 0.11081 2.76560 D29 -0.48644 0.00135 0.01342 0.09404 0.10751 -0.37893 D30 -2.29658 0.00214 0.00554 0.08600 0.09092 -2.20566 D31 -0.45466 0.00564 0.00827 0.13619 0.14414 -0.31052 D32 2.68730 0.00273 0.01061 0.13002 0.14084 2.82814 D33 -0.07355 0.00003 0.00103 0.00138 0.00235 -0.07119 D34 3.07055 0.00033 0.00104 0.01024 0.01130 3.08185 D35 3.11120 -0.00026 0.00025 -0.01022 -0.01010 3.10110 D36 -0.02789 0.00003 0.00026 -0.00136 -0.00115 -0.02904 D37 1.42811 -0.00075 0.00387 -0.03568 -0.03167 1.39645 D38 -0.89149 -0.00025 -0.00030 -0.07156 -0.07174 -0.96323 D39 -0.71587 -0.00116 0.00444 -0.03568 -0.03142 -0.74729 D40 -3.03547 -0.00065 0.00027 -0.07155 -0.07150 -3.10697 D41 -2.69572 0.00038 0.00568 -0.02180 -0.01606 -2.71179 D42 1.26786 0.00088 0.00151 -0.05768 -0.05614 1.21172 D43 -0.06812 -0.00191 -0.00810 -0.10651 -0.11471 -0.18283 D44 -2.20417 -0.00559 -0.00993 -0.14103 -0.15079 -2.35495 D45 2.09094 -0.00188 -0.00706 -0.09648 -0.10241 1.98853 D46 -0.77189 0.00103 0.00037 0.07623 0.07853 -0.69336 D47 1.16169 0.00507 0.00135 0.12961 0.13177 1.29345 Item Value Threshold Converged? Maximum Force 0.028919 0.000450 NO RMS Force 0.005868 0.000300 NO Maximum Displacement 0.256573 0.001800 NO RMS Displacement 0.055939 0.001200 NO Predicted change in Energy=-5.849372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.033782 -0.803459 0.577064 2 6 0 1.937386 -1.323479 -0.007778 3 6 0 0.834926 -0.475834 -0.471913 4 6 0 0.946713 0.986606 -0.278038 5 6 0 2.149252 1.466175 0.455265 6 6 0 3.144735 0.636832 0.818710 7 1 0 3.867832 -1.426783 0.901323 8 1 0 1.819804 -2.396631 -0.166050 9 6 0 -0.300609 -1.057450 -0.949225 10 6 0 -0.043643 1.841648 -0.687413 11 1 0 2.185144 2.537735 0.654580 12 1 0 4.050427 0.989638 1.306394 13 16 0 -1.669251 -0.447100 0.751861 14 8 0 -1.820551 0.886744 0.190515 15 8 0 -1.064533 -0.920752 1.947875 16 1 0 -0.960233 -0.560750 -1.648764 17 1 0 -0.412934 -2.141537 -0.980398 18 1 0 -0.138583 2.841250 -0.254111 19 1 0 -0.792209 1.632445 -1.441024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.458182 1.466064 0.000000 4 C 2.879477 2.528036 1.479464 0.000000 5 C 2.438948 2.835748 2.521609 1.487891 0.000000 6 C 1.464630 2.446138 2.870357 2.481229 1.345693 7 H 1.090558 2.136295 3.462456 3.968410 3.394362 8 H 2.136388 1.091114 2.180137 3.495872 3.926301 9 C 3.675899 2.442482 1.362184 2.486860 3.787228 10 C 4.250416 3.795314 2.487779 1.370945 2.501096 11 H 3.448155 3.925439 3.489079 2.193054 1.090529 12 H 2.186478 3.397425 3.955936 3.484748 2.136814 13 S 4.719752 3.788525 2.787356 3.155864 4.281303 14 O 5.154682 4.364229 3.057284 2.808427 4.020593 15 O 4.323085 3.605314 3.108259 3.554971 4.272437 16 H 4.578796 3.416254 2.148205 2.812409 4.266645 17 H 4.011981 2.671931 2.142493 3.482417 4.652044 18 H 4.902923 4.659967 3.463842 2.148987 2.761925 19 H 4.964324 4.271109 2.834005 2.189405 3.503677 6 7 8 9 10 6 C 0.000000 7 H 2.188196 0.000000 8 H 3.453561 2.504856 0.000000 9 C 4.226888 4.575679 2.627341 0.000000 10 C 3.726358 5.339135 4.659105 2.922216 0.000000 11 H 2.135693 4.313899 5.015463 4.655804 2.693135 12 H 1.087468 2.456932 4.313999 5.311299 4.632774 13 S 4.934961 5.625070 4.100821 2.267025 3.154755 14 O 5.011102 6.181857 4.915269 2.718294 2.200000 15 O 4.628068 5.067501 3.868630 2.999242 3.951938 16 H 4.936941 5.528397 3.646575 1.082206 2.745150 17 H 4.859334 4.730402 2.390263 1.090336 4.010982 18 H 4.097631 5.966783 5.592712 3.963496 1.093603 19 H 4.647276 6.046606 4.968060 2.778322 1.082611 11 12 13 14 15 11 H 0.000000 12 H 2.510128 0.000000 13 S 4.875968 5.923381 0.000000 14 O 4.357376 5.976969 1.455040 0.000000 15 O 4.918754 5.497627 1.421435 2.631904 0.000000 16 H 4.979900 6.020247 2.505719 2.493658 3.616116 17 H 5.596315 5.912298 2.729500 3.538771 3.238778 18 H 2.513473 4.838538 3.764063 2.616639 4.456319 19 H 3.751765 5.604697 3.146817 2.067722 4.251778 16 17 18 19 16 H 0.000000 17 H 1.801426 0.000000 18 H 3.767462 5.042908 0.000000 19 H 2.209410 3.820859 1.815819 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 2.623474 -1.058696 0.112798 2 6 0 1.510669 -1.340570 -0.592011 3 6 0 0.478958 -0.329458 -0.842146 4 6 0 0.681967 1.028879 -0.292126 5 6 0 1.894131 1.227692 0.547487 6 6 0 2.822952 0.266547 0.703629 7 1 0 3.405882 -1.799680 0.280424 8 1 0 1.326652 -2.330895 -1.011442 9 6 0 -0.679741 -0.694554 -1.458317 10 6 0 -0.238854 2.025797 -0.486383 11 1 0 1.995496 2.212139 1.005573 12 1 0 3.737015 0.424057 1.271313 13 16 0 -2.048728 -0.426251 0.328660 14 8 0 -2.097064 1.011876 0.112800 15 8 0 -1.507785 -1.220643 1.375942 16 1 0 -1.286795 0.003970 -2.019316 17 1 0 -0.862529 -1.727057 -1.757246 18 1 0 -0.278804 2.892377 0.179508 19 1 0 -0.979817 2.061418 -1.274895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7043283 0.7934397 0.6847962 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6791423734 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 -0.023033 -0.000008 0.002532 Ang= -2.66 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) = 0.114837024807E-02 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0000 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 0.004591289 0.009681719 0.003576912 2 6 -0.005129614 0.001176712 -0.000437775 3 6 0.012336241 0.013726733 0.003025293 4 6 0.005599346 -0.002854467 0.000085888 5 6 -0.020211679 0.000544588 -0.009218633 6 6 0.000893589 -0.011553181 -0.000786911 7 1 -0.000459452 0.000246790 -0.000194478 8 1 0.001251777 0.000500883 0.000138601 9 6 -0.004217858 -0.010313732 -0.008036183 10 6 0.009287533 -0.002721178 0.010815659 11 1 0.000488942 -0.000596378 -0.000367803 12 1 -0.000425572 0.000343968 0.000382383 13 16 -0.007631553 0.004751610 -0.007339335 14 8 0.000804229 -0.003396703 0.012880408 15 8 0.000466357 0.001022530 0.004307110 16 1 -0.002683212 0.001394828 -0.000938417 17 1 0.000903988 0.002354754 -0.001163181 18 1 0.002728441 -0.002520291 -0.005658357 19 1 0.001407207 -0.001789184 -0.001071183 ------------------------------------------------------------------- Cartesian Forces: Max 0.020211679 RMS 0.005891757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018920109 RMS 0.003703990 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -6.20D-03 DEPred=-5.85D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 5.0454D+00 1.3669D+00 Trust test= 1.06D+00 RLast= 4.56D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00594 0.01261 0.01559 0.01632 0.01923 Eigenvalues --- 0.02049 0.02071 0.02100 0.02124 0.02130 Eigenvalues --- 0.02150 0.03858 0.04468 0.05320 0.05791 Eigenvalues --- 0.07557 0.09514 0.09653 0.09830 0.12291 Eigenvalues --- 0.13602 0.15607 0.15986 0.15999 0.16018 Eigenvalues --- 0.18546 0.20184 0.21968 0.22512 0.23320 Eigenvalues --- 0.24142 0.28289 0.31877 0.32377 0.32567 Eigenvalues --- 0.32740 0.34812 0.34901 0.34966 0.35025 Eigenvalues --- 0.35722 0.40682 0.41956 0.44305 0.45166 Eigenvalues --- 0.45719 0.58859 0.68151 0.896211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.56654718D-03 EMin= 5.93723908D-03 Quartic linear search produced a step of 0.42498. Iteration 1 RMS(Cart)= 0.06685236 RMS(Int)= 0.00467427 Iteration 2 RMS(Cart)= 0.00522671 RMS(Int)= 0.00115475 Iteration 3 RMS(Cart)= 0.00004339 RMS(Int)= 0.00115417 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00115417 Iteration 1 RMS(Cart)= 0.00011909 RMS(Int)= 0.00003713 Iteration 2 RMS(Cart)= 0.00001691 RMS(Int)= 0.00003930 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00003994 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00004003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54556 0.00295 0.00832 0.00293 0.01135 2.55691 R2 2.76775 -0.00997 -0.00368 -0.02147 -0.02495 2.74280 R3 2.06086 -0.00055 0.00015 -0.00242 -0.00227 2.05859 R4 2.77046 -0.00158 -0.00198 -0.01550 -0.01757 2.75289 R5 2.06191 -0.00065 0.00000 -0.00423 -0.00423 2.05768 R6 2.79578 -0.01089 0.00208 -0.02333 -0.02131 2.77447 R7 2.57415 0.01180 0.00988 -0.00181 0.00858 2.58273 R8 2.81171 -0.01892 -0.01187 -0.04290 -0.05486 2.75684 R9 2.59071 -0.01445 0.02729 -0.04819 -0.02121 2.56950 R10 2.54299 0.00271 0.00590 0.00407 0.01007 2.55306 R11 2.06080 -0.00064 -0.00133 -0.00164 -0.00296 2.05784 R12 2.05502 -0.00007 0.00040 -0.00011 0.00028 2.05530 R13 4.28406 0.00722 0.00000 0.00000 0.00000 4.28406 R14 2.04507 0.00288 0.00606 0.00754 0.01360 2.05868 R15 2.06044 -0.00240 -0.00059 -0.01189 -0.01248 2.04796 R16 4.15740 0.00337 0.00000 0.00000 0.00000 4.15740 R17 2.06661 -0.00478 0.00014 -0.01507 -0.01493 2.05168 R18 2.04584 0.00012 0.00333 0.00081 0.00413 2.04997 R19 2.74963 -0.00731 0.01085 -0.02843 -0.01780 2.73183 R20 2.68612 0.00348 -0.00181 -0.00023 -0.00204 2.68409 A1 2.10938 -0.00197 -0.00302 -0.00244 -0.00547 2.10391 A2 2.13049 0.00090 0.00605 0.00079 0.00684 2.13733 A3 2.04325 0.00108 -0.00306 0.00168 -0.00139 2.04186 A4 2.12505 -0.00098 -0.00090 -0.00097 -0.00215 2.12290 A5 2.12984 -0.00064 0.00272 -0.00431 -0.00147 2.12838 A6 2.02829 0.00162 -0.00180 0.00529 0.00361 2.03190 A7 2.06374 -0.00201 0.00147 -0.00591 -0.00436 2.05938 A8 2.08396 0.00394 0.00286 0.01158 0.01536 2.09932 A9 2.13054 -0.00196 -0.00528 -0.00562 -0.01215 2.11839 A10 2.03114 0.00516 -0.00058 0.01592 0.01559 2.04673 A11 2.12093 0.00404 0.00040 0.00296 0.00150 2.12242 A12 2.12939 -0.00921 -0.00038 -0.01889 -0.01798 2.11141 A13 2.13217 0.00028 0.00238 -0.00385 -0.00183 2.13034 A14 2.01904 0.00021 -0.00856 0.00413 -0.00436 2.01468 A15 2.13160 -0.00048 0.00634 0.00012 0.00654 2.13813 A16 2.10070 -0.00043 0.00051 -0.00088 -0.00037 2.10033 A17 2.04443 0.00068 -0.00429 0.00212 -0.00217 2.04226 A18 2.13800 -0.00025 0.00375 -0.00125 0.00250 2.14050 A19 1.69651 -0.00195 -0.00415 -0.00228 -0.00813 1.68838 A20 2.13961 -0.00050 0.00186 -0.00156 0.00001 2.13963 A21 2.11814 0.00096 0.00575 -0.00125 0.00481 2.12295 A22 1.56429 0.00031 -0.01009 0.00007 -0.00994 1.55434 A23 1.79974 0.00124 0.00633 0.02326 0.03078 1.83052 A24 1.95527 -0.00028 -0.00454 -0.00534 -0.00988 1.94538 A25 1.76562 0.00142 -0.01643 -0.02423 -0.04437 1.72124 A26 2.11120 0.00006 0.01127 0.01316 0.02478 2.13597 A27 2.19794 -0.00079 0.00012 -0.00533 -0.00626 2.19168 A28 1.74011 0.00047 0.02376 0.05084 0.07759 1.81770 A29 1.19764 0.00111 -0.00798 0.02960 0.02186 1.21949 A30 1.97405 0.00073 -0.01139 -0.00799 -0.02056 1.95349 A31 1.59089 -0.00016 0.00907 0.02283 0.02720 1.61810 A32 1.85961 0.00187 0.00715 0.01330 0.02043 1.88004 A33 2.31083 -0.00321 0.01038 -0.01341 -0.00327 2.30757 A34 2.05767 -0.00055 0.01131 0.02768 0.03227 2.08993 D1 0.04056 -0.00031 0.00072 -0.01303 -0.01200 0.02856 D2 -3.10446 -0.00029 0.00439 -0.00877 -0.00394 -3.10840 D3 -3.11399 -0.00018 -0.00352 -0.00992 -0.01343 -3.12743 D4 0.02417 -0.00017 0.00016 -0.00566 -0.00537 0.01880 D5 -0.00276 -0.00009 -0.00268 -0.00446 -0.00724 -0.00999 D6 3.12798 -0.00004 -0.00627 -0.00455 -0.01102 3.11697 D7 -3.13202 -0.00021 0.00134 -0.00741 -0.00595 -3.13796 D8 -0.00128 -0.00016 -0.00225 -0.00750 -0.00973 -0.01100 D9 -0.00466 -0.00001 0.00230 0.01182 0.01413 0.00947 D10 -3.04167 0.00040 0.01399 0.01158 0.02642 -3.01524 D11 3.14017 -0.00002 -0.00121 0.00782 0.00650 -3.13651 D12 0.10317 0.00040 0.01049 0.00758 0.01879 0.12196 D13 -0.06297 0.00015 -0.00363 0.00412 0.00019 -0.06278 D14 3.14059 0.00077 0.00978 0.00504 0.01521 -3.12738 D15 2.97108 0.00010 -0.01526 0.00545 -0.01050 2.96058 D16 -0.10854 0.00071 -0.00185 0.00637 0.00453 -0.10401 D17 1.93830 -0.00052 -0.02329 -0.02477 -0.04735 1.89095 D18 -2.70102 -0.00151 -0.03774 -0.02644 -0.06454 -2.76555 D19 0.01536 -0.00102 -0.03020 -0.05122 -0.08123 -0.06587 D20 -1.09455 -0.00010 -0.01146 -0.02506 -0.03520 -1.12975 D21 0.54932 -0.00109 -0.02591 -0.02673 -0.05238 0.49694 D22 -3.01749 -0.00061 -0.01837 -0.05151 -0.06908 -3.08657 D23 0.10254 -0.00038 0.00202 -0.02139 -0.01895 0.08359 D24 -3.06790 -0.00014 0.00733 -0.00620 0.00130 -3.06661 D25 -3.10135 -0.00048 -0.01144 -0.02146 -0.03314 -3.13449 D26 0.01139 -0.00024 -0.00614 -0.00627 -0.01289 -0.00149 D27 0.87046 0.00202 0.02447 0.05594 0.07789 0.94835 D28 2.76560 0.00361 0.04709 0.10724 0.15294 2.91854 D29 -0.37893 -0.00036 0.04569 0.03611 0.08167 -0.29725 D30 -2.20566 0.00212 0.03864 0.05562 0.09224 -2.11341 D31 -0.31052 0.00372 0.06126 0.10692 0.16729 -0.14323 D32 2.82814 -0.00026 0.05985 0.03579 0.09603 2.92417 D33 -0.07119 0.00052 0.00100 0.02246 0.02322 -0.04797 D34 3.08185 0.00046 0.00480 0.02254 0.02725 3.10910 D35 3.10110 0.00025 -0.00429 0.00624 0.00173 3.10283 D36 -0.02904 0.00019 -0.00049 0.00632 0.00576 -0.02328 D37 1.39645 -0.00274 -0.01346 -0.06636 -0.08004 1.31641 D38 -0.96323 0.00022 -0.03049 -0.06614 -0.09680 -1.06003 D39 -0.74729 -0.00214 -0.01335 -0.06463 -0.07815 -0.82545 D40 -3.10697 0.00083 -0.03038 -0.06441 -0.09491 3.08130 D41 -2.71179 -0.00204 -0.00683 -0.06123 -0.06806 -2.77984 D42 1.21172 0.00092 -0.02386 -0.06101 -0.08481 1.12691 D43 -0.18283 -0.00168 -0.04875 -0.13732 -0.18665 -0.36947 D44 -2.35495 -0.00239 -0.06408 -0.16130 -0.22487 -2.57982 D45 1.98853 -0.00304 -0.04352 -0.13568 -0.17934 1.80919 D46 -0.69336 0.00152 0.03337 0.10979 0.14633 -0.54703 D47 1.29345 0.00265 0.05600 0.14596 0.20191 1.49536 Item Value Threshold Converged? Maximum Force 0.018928 0.000450 NO RMS Force 0.003651 0.000300 NO Maximum Displacement 0.315765 0.001800 NO RMS Displacement 0.067507 0.001200 NO Predicted change in Energy=-4.268628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.017350 -0.789687 0.600442 2 6 0 1.929374 -1.314992 -0.008758 3 6 0 0.841067 -0.473400 -0.487795 4 6 0 0.959535 0.978203 -0.302352 5 6 0 2.127244 1.466249 0.423275 6 6 0 3.116767 0.640313 0.828156 7 1 0 3.844598 -1.405011 0.952202 8 1 0 1.817196 -2.386921 -0.163785 9 6 0 -0.308458 -1.038364 -0.964593 10 6 0 -0.019723 1.830507 -0.706673 11 1 0 2.148723 2.539356 0.607166 12 1 0 4.005250 0.997848 1.343598 13 16 0 -1.632247 -0.463801 0.783795 14 8 0 -1.713670 0.915170 0.357610 15 8 0 -1.096308 -1.072193 1.950006 16 1 0 -0.989555 -0.509950 -1.630693 17 1 0 -0.418512 -2.112632 -1.055761 18 1 0 -0.046383 2.872166 -0.401743 19 1 0 -0.814792 1.592435 -1.405225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353056 0.000000 3 C 2.453671 1.456765 0.000000 4 C 2.859209 2.507095 1.468187 0.000000 5 C 2.431651 2.821543 2.499307 1.458858 0.000000 6 C 1.451426 2.435886 2.854976 2.458834 1.351020 7 H 1.089357 2.144675 3.458712 3.946797 3.387212 8 H 2.139057 1.088875 2.172411 3.475462 3.909947 9 C 3.684043 2.449089 1.366722 2.472430 3.759243 10 C 4.218742 3.765664 2.469181 1.359722 2.453351 11 H 3.440507 3.909408 3.462022 2.163005 1.088960 12 H 2.173363 3.389299 3.940890 3.462068 2.143199 13 S 4.664608 3.746707 2.781064 3.158548 4.241325 14 O 5.034685 4.287145 3.028121 2.754187 3.880801 15 O 4.338585 3.612542 3.170938 3.674743 4.377886 16 H 4.594726 3.434954 2.158409 2.788913 4.223574 17 H 4.037120 2.691657 2.143877 3.466972 4.634308 18 H 4.878525 4.646541 3.462338 2.146823 2.716967 19 H 4.937866 4.234820 2.802003 2.177578 3.466253 6 7 8 9 10 6 C 0.000000 7 H 2.174506 0.000000 8 H 3.440490 2.513947 0.000000 9 C 4.214744 4.588727 2.641648 0.000000 10 C 3.689150 5.305980 4.632029 2.894877 0.000000 11 H 2.142967 4.307328 4.997247 4.616085 2.632640 12 H 1.087618 2.439821 4.303072 5.299243 4.593183 13 S 4.875876 5.559683 4.061398 2.267025 3.175781 14 O 4.861078 6.052365 4.862373 2.745748 2.200000 15 O 4.684146 5.051627 3.832118 3.019394 4.079540 16 H 4.922491 5.553514 3.681398 1.089405 2.696688 17 H 4.860663 4.765161 2.422653 1.083732 3.978598 18 H 4.061938 5.938615 5.584581 3.959511 1.085701 19 H 4.620788 6.020969 4.929889 2.715075 1.084799 11 12 13 14 15 11 H 0.000000 12 H 2.522949 0.000000 13 S 4.831758 5.850740 0.000000 14 O 4.197420 5.803882 1.445622 0.000000 15 O 5.037532 5.538835 1.420358 2.620395 0.000000 16 H 4.914780 6.005658 2.498988 2.551207 3.626144 17 H 5.567496 5.916221 2.752410 3.583662 3.252162 18 H 2.438678 4.793226 3.879322 2.680727 4.710736 19 H 3.705239 5.580534 3.112579 2.091472 4.293840 16 17 18 19 16 H 0.000000 17 H 1.795892 0.000000 18 H 3.720026 5.041272 0.000000 19 H 2.121650 3.742550 1.798650 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 2.564445 -1.115674 0.135403 2 6 0 1.462993 -1.345128 -0.616206 3 6 0 0.479740 -0.300543 -0.869620 4 6 0 0.721231 1.027773 -0.292704 5 6 0 1.893114 1.182141 0.562357 6 6 0 2.783025 0.182474 0.746692 7 1 0 3.314646 -1.882995 0.322790 8 1 0 1.260952 -2.318657 -1.060132 9 6 0 -0.692787 -0.597482 -1.505967 10 6 0 -0.156090 2.051510 -0.469094 11 1 0 2.003684 2.158138 1.032505 12 1 0 3.675151 0.296590 1.358248 13 16 0 -2.039512 -0.385412 0.305319 14 8 0 -1.974681 1.058325 0.270035 15 8 0 -1.616799 -1.336355 1.271983 16 1 0 -1.290733 0.156645 -2.016414 17 1 0 -0.895936 -1.590680 -1.889066 18 1 0 -0.101973 2.969601 0.107905 19 1 0 -0.935781 2.091773 -1.222254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6768861 0.8090817 0.6923223 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 341.3659052708 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 -0.020056 0.003417 0.012713 Ang= -2.75 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) = -0.312865314737E-02 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9999 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 -0.000405648 0.000973711 0.000004603 2 6 0.002516692 -0.001552739 0.002036340 3 6 0.002455788 0.006174767 0.000972692 4 6 -0.000372820 -0.005819307 -0.002691875 5 6 -0.000288732 0.002705662 0.000929196 6 6 0.000728104 -0.000890033 0.000642116 7 1 -0.000496626 -0.001206190 -0.000493535 8 1 0.001338515 -0.000776240 0.000190111 9 6 -0.002403681 -0.005433482 -0.010018605 10 6 -0.001707288 0.004216861 -0.001182431 11 1 0.002741372 0.001036787 0.000903861 12 1 -0.000390763 0.001419519 0.000150793 13 16 -0.007273611 0.000368429 -0.003049093 14 8 -0.000255661 0.002339162 0.007249266 15 8 0.001626483 -0.000642309 0.004235385 16 1 0.000270314 -0.000043482 0.000694442 17 1 0.000132346 -0.000482497 0.000647332 18 1 0.000642142 -0.000862555 -0.000226468 19 1 0.001143076 -0.001526065 -0.000994131 ------------------------------------------------------------------- Cartesian Forces: Max 0.010018605 RMS 0.002754844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007759745 RMS 0.001618949 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.28D-03 DEPred=-4.27D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 5.0454D+00 1.7787D+00 Trust test= 1.00D+00 RLast= 5.93D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.01271 0.01543 0.01650 0.02011 Eigenvalues --- 0.02040 0.02071 0.02101 0.02123 0.02130 Eigenvalues --- 0.02150 0.03974 0.04316 0.05040 0.05761 Eigenvalues --- 0.07303 0.09403 0.09633 0.09855 0.12180 Eigenvalues --- 0.13835 0.15790 0.15992 0.15997 0.16024 Eigenvalues --- 0.18617 0.19284 0.22003 0.22250 0.23142 Eigenvalues --- 0.23932 0.28001 0.31883 0.32420 0.32622 Eigenvalues --- 0.32810 0.34838 0.34939 0.34989 0.35038 Eigenvalues --- 0.37315 0.41000 0.42136 0.44201 0.45684 Eigenvalues --- 0.45841 0.60750 0.67944 0.892171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.68065717D-03 EMin= 5.37019553D-03 Quartic linear search produced a step of 0.24173. Iteration 1 RMS(Cart)= 0.04186498 RMS(Int)= 0.00223998 Iteration 2 RMS(Cart)= 0.00219140 RMS(Int)= 0.00091335 Iteration 3 RMS(Cart)= 0.00000650 RMS(Int)= 0.00091335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091335 Iteration 1 RMS(Cart)= 0.00006191 RMS(Int)= 0.00001948 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00002063 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00002097 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55691 -0.00028 0.00274 -0.00281 0.00001 2.55692 R2 2.74280 0.00060 -0.00603 0.00261 -0.00328 2.73952 R3 2.05859 0.00014 -0.00055 0.00030 -0.00025 2.05834 R4 2.75289 0.00444 -0.00425 0.00748 0.00318 2.75607 R5 2.05768 0.00060 -0.00102 0.00183 0.00081 2.05848 R6 2.77447 -0.00043 -0.00515 -0.00017 -0.00526 2.76921 R7 2.58273 0.00776 0.00207 0.01199 0.01436 2.59709 R8 2.75684 0.00423 -0.01326 0.01412 0.00077 2.75762 R9 2.56950 0.00204 -0.00513 0.01008 0.00488 2.57438 R10 2.55306 0.00001 0.00243 -0.00067 0.00183 2.55488 R11 2.05784 0.00123 -0.00072 0.00449 0.00377 2.06161 R12 2.05530 0.00022 0.00007 0.00071 0.00078 2.05608 R13 4.28406 0.00680 0.00000 0.00000 0.00000 4.28406 R14 2.05868 -0.00061 0.00329 -0.00387 -0.00058 2.05810 R15 2.04796 0.00041 -0.00302 0.00056 -0.00246 2.04550 R16 4.15740 0.00325 0.00000 0.00000 0.00000 4.15740 R17 2.05168 -0.00091 -0.00361 -0.00185 -0.00546 2.04622 R18 2.04997 0.00014 0.00100 0.00097 0.00197 2.05194 R19 2.73183 0.00125 -0.00430 0.00869 0.00415 2.73598 R20 2.68409 0.00437 -0.00049 0.00501 0.00451 2.68860 A1 2.10391 0.00092 -0.00132 0.00474 0.00342 2.10733 A2 2.13733 -0.00189 0.00165 -0.01308 -0.01145 2.12588 A3 2.04186 0.00096 -0.00034 0.00845 0.00810 2.04996 A4 2.12290 0.00018 -0.00052 0.00059 -0.00010 2.12280 A5 2.12838 -0.00152 -0.00035 -0.00941 -0.00969 2.11869 A6 2.03190 0.00134 0.00087 0.00885 0.00980 2.04170 A7 2.05938 -0.00145 -0.00105 -0.00443 -0.00545 2.05393 A8 2.09932 0.00162 0.00371 0.00165 0.00605 2.10536 A9 2.11839 -0.00018 -0.00294 0.00437 0.00058 2.11897 A10 2.04673 0.00102 0.00377 0.00463 0.00849 2.05523 A11 2.12242 0.00128 0.00036 -0.00075 -0.00145 2.12097 A12 2.11141 -0.00232 -0.00435 -0.00446 -0.00796 2.10345 A13 2.13034 -0.00066 -0.00044 -0.00387 -0.00455 2.12579 A14 2.01468 0.00314 -0.00105 0.02257 0.02161 2.03629 A15 2.13813 -0.00248 0.00158 -0.01870 -0.01703 2.12110 A16 2.10033 0.00002 -0.00009 -0.00062 -0.00072 2.09961 A17 2.04226 0.00149 -0.00052 0.01109 0.01056 2.05282 A18 2.14050 -0.00151 0.00060 -0.01039 -0.00978 2.13072 A19 1.68838 -0.00157 -0.00196 0.00097 -0.00233 1.68605 A20 2.13963 -0.00044 0.00000 -0.00265 -0.00280 2.13682 A21 2.12295 0.00056 0.00116 -0.00181 -0.00031 2.12264 A22 1.55434 0.00023 -0.00240 0.00211 -0.00038 1.55396 A23 1.83052 0.00059 0.00744 -0.00796 0.00057 1.83109 A24 1.94538 0.00021 -0.00239 0.00644 0.00400 1.94938 A25 1.72124 0.00011 -0.01073 -0.01118 -0.02468 1.69657 A26 2.13597 -0.00071 0.00599 -0.00196 0.00438 2.14036 A27 2.19168 -0.00050 -0.00151 -0.00885 -0.01074 2.18094 A28 1.81770 -0.00038 0.01876 -0.00852 0.01230 1.83001 A29 1.21949 0.00104 0.00528 0.01381 0.01927 1.23876 A30 1.95349 0.00117 -0.00497 0.01134 0.00598 1.95947 A31 1.61810 0.00140 0.00658 0.02806 0.03067 1.64877 A32 1.88004 -0.00009 0.00494 -0.00523 0.00066 1.88070 A33 2.30757 -0.00224 -0.00079 -0.01590 -0.01620 2.29137 A34 2.08993 -0.00033 0.00780 0.01241 0.01444 2.10437 D1 0.02856 -0.00005 -0.00290 -0.00854 -0.01127 0.01729 D2 -3.10840 -0.00026 -0.00095 -0.01594 -0.01664 -3.12504 D3 -3.12743 0.00011 -0.00325 0.00084 -0.00244 -3.12987 D4 0.01880 -0.00010 -0.00130 -0.00657 -0.00781 0.01099 D5 -0.00999 0.00004 -0.00175 -0.00106 -0.00287 -0.01287 D6 3.11697 0.00007 -0.00266 0.00490 0.00213 3.11909 D7 -3.13796 -0.00009 -0.00144 -0.00977 -0.01117 3.13406 D8 -0.01100 -0.00006 -0.00235 -0.00380 -0.00617 -0.01717 D9 0.00947 -0.00010 0.00342 0.00541 0.00875 0.01822 D10 -3.01524 0.00001 0.00639 -0.01000 -0.00314 -3.01839 D11 -3.13651 0.00010 0.00157 0.01238 0.01384 -3.12267 D12 0.12196 0.00021 0.00454 -0.00303 0.00195 0.12391 D13 -0.06278 0.00028 0.00005 0.00666 0.00662 -0.05617 D14 -3.12738 0.00078 0.00368 0.01530 0.01946 -3.10792 D15 2.96058 0.00030 -0.00254 0.02204 0.01899 2.97957 D16 -0.10401 0.00080 0.00109 0.03068 0.03182 -0.07219 D17 1.89095 0.00028 -0.01145 -0.00229 -0.01296 1.87799 D18 -2.76555 -0.00052 -0.01560 0.00046 -0.01534 -2.78089 D19 -0.06587 0.00047 -0.01964 0.00753 -0.01189 -0.07776 D20 -1.12975 0.00047 -0.00851 -0.01762 -0.02491 -1.15466 D21 0.49694 -0.00033 -0.01266 -0.01488 -0.02729 0.46965 D22 -3.08657 0.00066 -0.01670 -0.00781 -0.02384 -3.11041 D23 0.08359 -0.00030 -0.00458 -0.01648 -0.02083 0.06276 D24 -3.06661 -0.00030 0.00031 -0.01641 -0.01588 -3.08249 D25 -3.13449 -0.00063 -0.00801 -0.02489 -0.03324 3.11546 D26 -0.00149 -0.00063 -0.00312 -0.02482 -0.02829 -0.02978 D27 0.94835 0.00087 0.01883 0.01568 0.03280 0.98115 D28 2.91854 0.00017 0.03697 -0.00432 0.03160 2.95014 D29 -0.29725 -0.00052 0.01974 0.00582 0.02543 -0.27183 D30 -2.11341 0.00124 0.02230 0.02423 0.04526 -2.06816 D31 -0.14323 0.00054 0.04044 0.00423 0.04406 -0.09917 D32 2.92417 -0.00016 0.02321 0.01437 0.03789 2.96205 D33 -0.04797 0.00020 0.00561 0.01414 0.01952 -0.02845 D34 3.10910 0.00015 0.00659 0.00764 0.01411 3.12322 D35 3.10283 0.00018 0.00042 0.01385 0.01414 3.11697 D36 -0.02328 0.00012 0.00139 0.00735 0.00873 -0.01455 D37 1.31641 -0.00161 -0.01935 -0.06591 -0.08567 1.23074 D38 -1.06003 0.00024 -0.02340 -0.06027 -0.08377 -1.14379 D39 -0.82545 -0.00111 -0.01889 -0.06357 -0.08267 -0.90811 D40 3.08130 0.00074 -0.02294 -0.05792 -0.08076 3.00054 D41 -2.77984 -0.00145 -0.01645 -0.07013 -0.08677 -2.86661 D42 1.12691 0.00040 -0.02050 -0.06449 -0.08486 1.04205 D43 -0.36947 -0.00156 -0.04512 -0.10565 -0.15101 -0.52048 D44 -2.57982 -0.00068 -0.05436 -0.09552 -0.14981 -2.72963 D45 1.80919 -0.00220 -0.04335 -0.11225 -0.15562 1.65357 D46 -0.54703 0.00112 0.03537 0.09598 0.13349 -0.41354 D47 1.49536 0.00128 0.04881 0.10946 0.15765 1.65301 Item Value Threshold Converged? Maximum Force 0.007723 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.211089 0.001800 NO RMS Displacement 0.041575 0.001200 NO Predicted change in Energy=-1.134686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009247 -0.779854 0.617875 2 6 0 1.925647 -1.309623 0.004739 3 6 0 0.838859 -0.470622 -0.487242 4 6 0 0.967370 0.979152 -0.316825 5 6 0 2.138430 1.478412 0.396493 6 6 0 3.116947 0.650650 0.826821 7 1 0 3.827498 -1.402795 0.976796 8 1 0 1.826700 -2.384163 -0.144096 9 6 0 -0.315171 -1.034819 -0.975772 10 6 0 -0.017877 1.832898 -0.712143 11 1 0 2.187974 2.555430 0.563123 12 1 0 4.000037 1.019728 1.344263 13 16 0 -1.640819 -0.475247 0.776068 14 8 0 -1.646756 0.938922 0.465804 15 8 0 -1.173245 -1.183896 1.917733 16 1 0 -0.993517 -0.497465 -1.637007 17 1 0 -0.424217 -2.107040 -1.076299 18 1 0 -0.024249 2.881783 -0.443286 19 1 0 -0.835400 1.573846 -1.378173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353063 0.000000 3 C 2.455095 1.458450 0.000000 4 C 2.852547 2.502036 1.465401 0.000000 5 C 2.430452 2.823453 2.503718 1.459268 0.000000 6 C 1.449690 2.436737 2.858968 2.456933 1.351986 7 H 1.089226 2.137899 3.456055 3.940489 3.389845 8 H 2.133735 1.089302 2.180646 3.475654 3.912659 9 C 3.695466 2.461338 1.374323 2.476934 3.770888 10 C 4.214131 3.763860 2.467951 1.362304 2.450386 11 H 3.435347 3.913980 3.475682 2.179182 1.090958 12 H 2.178945 3.394598 3.945707 3.458024 2.138747 13 S 4.662716 3.743101 2.782943 3.179990 4.271250 14 O 4.965449 4.246245 3.012208 2.729063 3.824067 15 O 4.398422 3.643965 3.215778 3.775481 4.513230 16 H 4.602864 3.446222 2.163396 2.787178 4.224726 17 H 4.052199 2.706728 2.149467 3.469566 4.646691 18 H 4.871935 4.644427 3.462009 2.149258 2.711432 19 H 4.930052 4.224952 2.788682 2.174879 3.464421 6 7 8 9 10 6 C 0.000000 7 H 2.178075 0.000000 8 H 3.437660 2.494529 0.000000 9 C 4.227243 4.594522 2.664587 0.000000 10 C 3.686901 5.301804 4.637752 2.895114 0.000000 11 H 2.135583 4.304266 5.003025 4.639377 2.648420 12 H 1.088032 2.456302 4.304078 5.312697 4.586249 13 S 4.889432 5.550056 4.063785 2.267025 3.190022 14 O 4.786052 5.975969 4.845593 2.783327 2.200000 15 O 4.791804 5.093202 3.832942 3.021735 4.165594 16 H 4.927934 5.558217 3.707025 1.089098 2.690324 17 H 4.875096 4.773702 2.452025 1.082430 3.977541 18 H 4.056875 5.933818 5.589787 3.963325 1.082813 19 H 4.619018 6.012394 4.927023 2.690296 1.085840 11 12 13 14 15 11 H 0.000000 12 H 2.500427 0.000000 13 S 4.887739 5.863194 0.000000 14 O 4.162658 5.715286 1.447816 0.000000 15 O 5.207237 5.652227 1.422748 2.615085 0.000000 16 H 4.927740 6.010444 2.498483 2.629019 3.624868 17 H 5.590158 5.933786 2.752114 3.626371 3.221407 18 H 2.452202 4.780948 3.920429 2.689550 4.839871 19 H 3.724637 5.576751 3.080297 2.112268 4.310716 16 17 18 19 16 H 0.000000 17 H 1.797005 0.000000 18 H 3.712650 5.044703 0.000000 19 H 2.093401 3.716062 1.800744 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 2.529501 -1.168932 0.164626 2 6 0 1.429439 -1.374669 -0.595843 3 6 0 0.476376 -0.304629 -0.867433 4 6 0 0.760440 1.018772 -0.305903 5 6 0 1.937955 1.157579 0.544777 6 6 0 2.788492 0.128397 0.757468 7 1 0 3.248738 -1.963144 0.360431 8 1 0 1.216529 -2.349064 -1.033796 9 6 0 -0.704676 -0.567646 -1.519126 10 6 0 -0.095808 2.064281 -0.478010 11 1 0 2.101128 2.135823 0.999313 12 1 0 3.676779 0.231455 1.377256 13 16 0 -2.056170 -0.333568 0.285887 14 8 0 -1.881792 1.101124 0.372042 15 8 0 -1.739709 -1.374433 1.202764 16 1 0 -1.277550 0.207869 -2.025609 17 1 0 -0.930121 -1.551450 -1.910225 18 1 0 0.002784 2.995404 0.065842 19 1 0 -0.897866 2.097746 -1.209195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6644273 0.8076844 0.6862021 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9047814414 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.004913 0.002329 0.012534 Ang= -1.57 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) = -0.449390236389E-02 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9999 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 0.000228900 0.000329316 -0.000066701 2 6 0.000369247 -0.001143519 0.000770113 3 6 -0.001570445 0.001252617 -0.001453627 4 6 -0.002064628 -0.001168882 -0.001821459 5 6 0.001109611 0.001610610 0.001162403 6 6 0.000573803 0.000046600 0.000489336 7 1 0.000134186 -0.000577486 0.000064848 8 1 0.000067115 -0.000354602 0.000058031 9 6 0.003470255 -0.000892926 -0.005757570 10 6 -0.000974628 0.000609476 -0.001196421 11 1 0.000630738 -0.000026231 -0.000179485 12 1 -0.000112601 0.000353714 0.000053061 13 16 -0.005821655 0.002171149 -0.000533376 14 8 -0.000127800 0.000329308 0.004490566 15 8 0.001396720 -0.000853482 0.002448600 16 1 0.000818149 -0.000230380 0.000502463 17 1 0.000194130 -0.000734665 0.000982245 18 1 0.000285520 -0.000091382 0.000729608 19 1 0.001393383 -0.000629235 -0.000742636 ------------------------------------------------------------------- Cartesian Forces: Max 0.005821655 RMS 0.001604440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005530840 RMS 0.000872004 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -1.37D-03 DEPred=-1.13D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 5.0454D+00 1.2589D+00 Trust test= 1.20D+00 RLast= 4.20D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.01264 0.01478 0.01658 0.02002 Eigenvalues --- 0.02074 0.02075 0.02099 0.02122 0.02129 Eigenvalues --- 0.02149 0.03985 0.04050 0.04724 0.05733 Eigenvalues --- 0.07264 0.09299 0.09562 0.09984 0.11941 Eigenvalues --- 0.14185 0.15820 0.15995 0.16001 0.16054 Eigenvalues --- 0.18670 0.18900 0.21998 0.22363 0.23141 Eigenvalues --- 0.24062 0.27981 0.31992 0.32411 0.32606 Eigenvalues --- 0.32778 0.34876 0.34946 0.34993 0.35034 Eigenvalues --- 0.36990 0.40939 0.42107 0.44047 0.45721 Eigenvalues --- 0.46413 0.61977 0.67849 0.881391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.95656202D-04 EMin= 4.44665953D-03 Quartic linear search produced a step of 0.63676. Iteration 1 RMS(Cart)= 0.03606044 RMS(Int)= 0.00173904 Iteration 2 RMS(Cart)= 0.00157545 RMS(Int)= 0.00091927 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00091926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091926 Iteration 1 RMS(Cart)= 0.00003877 RMS(Int)= 0.00001195 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00001265 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55692 0.00070 0.00001 0.00366 0.00377 2.56069 R2 2.73952 0.00073 -0.00209 0.00131 -0.00061 2.73891 R3 2.05834 0.00045 -0.00016 0.00200 0.00184 2.06018 R4 2.75607 0.00168 0.00203 0.00149 0.00345 2.75952 R5 2.05848 0.00034 0.00051 0.00092 0.00143 2.05991 R6 2.76921 0.00001 -0.00335 -0.00073 -0.00394 2.76527 R7 2.59709 -0.00072 0.00915 -0.00857 0.00084 2.59793 R8 2.75762 0.00272 0.00049 0.00472 0.00512 2.76274 R9 2.57438 -0.00013 0.00311 -0.00262 0.00056 2.57494 R10 2.55488 0.00049 0.00116 0.00246 0.00369 2.55858 R11 2.06161 -0.00002 0.00240 -0.00184 0.00056 2.06218 R12 2.05608 0.00005 0.00050 -0.00005 0.00045 2.05653 R13 4.28406 0.00553 0.00000 0.00000 0.00000 4.28406 R14 2.05810 -0.00093 -0.00037 -0.00375 -0.00412 2.05397 R15 2.04550 0.00062 -0.00157 0.00256 0.00100 2.04649 R16 4.15740 0.00212 0.00000 0.00000 0.00000 4.15740 R17 2.04622 0.00009 -0.00347 0.00199 -0.00149 2.04473 R18 2.05194 -0.00044 0.00125 -0.00227 -0.00102 2.05092 R19 2.73598 -0.00010 0.00264 -0.00003 0.00227 2.73825 R20 2.68860 0.00285 0.00287 0.00360 0.00647 2.69508 A1 2.10733 0.00022 0.00218 -0.00053 0.00168 2.10901 A2 2.12588 -0.00051 -0.00729 0.00038 -0.00694 2.11894 A3 2.04996 0.00028 0.00516 0.00013 0.00526 2.05522 A4 2.12280 0.00009 -0.00007 0.00052 0.00026 2.12306 A5 2.11869 -0.00018 -0.00617 0.00250 -0.00357 2.11511 A6 2.04170 0.00010 0.00624 -0.00303 0.00330 2.04501 A7 2.05393 -0.00011 -0.00347 0.00117 -0.00230 2.05163 A8 2.10536 -0.00020 0.00385 -0.00573 -0.00109 2.10427 A9 2.11897 0.00029 0.00037 0.00328 0.00277 2.12174 A10 2.05523 -0.00004 0.00541 -0.00077 0.00463 2.05985 A11 2.12097 0.00066 -0.00092 0.00045 -0.00149 2.11949 A12 2.10345 -0.00064 -0.00507 -0.00028 -0.00451 2.09894 A13 2.12579 -0.00007 -0.00290 0.00098 -0.00217 2.12362 A14 2.03629 0.00052 0.01376 -0.00379 0.01009 2.04638 A15 2.12110 -0.00045 -0.01084 0.00280 -0.00792 2.11318 A16 2.09961 -0.00007 -0.00046 -0.00058 -0.00104 2.09857 A17 2.05282 0.00041 0.00673 -0.00017 0.00655 2.05936 A18 2.13072 -0.00034 -0.00623 0.00072 -0.00552 2.12520 A19 1.68605 -0.00070 -0.00148 0.00309 0.00023 1.68629 A20 2.13682 -0.00023 -0.00179 0.00070 -0.00135 2.13548 A21 2.12264 0.00001 -0.00019 -0.00644 -0.00621 2.11643 A22 1.55396 0.00026 -0.00024 0.00670 0.00637 1.56033 A23 1.83109 0.00008 0.00036 -0.01399 -0.01255 1.81854 A24 1.94938 0.00039 0.00255 0.00772 0.01023 1.95962 A25 1.69657 0.00000 -0.01571 0.00042 -0.01790 1.67867 A26 2.14036 -0.00051 0.00279 -0.00428 -0.00109 2.13927 A27 2.18094 -0.00037 -0.00684 -0.00504 -0.01225 2.16870 A28 1.83001 -0.00070 0.00783 -0.01641 -0.00690 1.82311 A29 1.23876 0.00119 0.01227 0.01624 0.02884 1.26760 A30 1.95947 0.00085 0.00381 0.00938 0.01319 1.97266 A31 1.64877 0.00074 0.01953 0.01132 0.02667 1.67544 A32 1.88070 -0.00074 0.00042 -0.01069 -0.00891 1.87179 A33 2.29137 -0.00108 -0.01031 -0.01072 -0.02024 2.27114 A34 2.10437 -0.00064 0.00919 -0.00209 0.00112 2.10549 D1 0.01729 0.00006 -0.00718 0.00403 -0.00300 0.01428 D2 -3.12504 -0.00006 -0.01059 0.00417 -0.00623 -3.13126 D3 -3.12987 0.00008 -0.00156 0.00019 -0.00139 -3.13126 D4 0.01099 -0.00004 -0.00497 0.00032 -0.00462 0.00637 D5 -0.01287 0.00011 -0.00183 0.00467 0.00280 -0.01006 D6 3.11909 0.00004 0.00135 0.00069 0.00192 3.12101 D7 3.13406 0.00010 -0.00711 0.00835 0.00129 3.13534 D8 -0.01717 0.00002 -0.00393 0.00437 0.00041 -0.01677 D9 0.01822 -0.00032 0.00557 -0.01609 -0.01061 0.00760 D10 -3.01839 -0.00011 -0.00200 -0.00271 -0.00437 -3.02275 D11 -3.12267 -0.00020 0.00881 -0.01622 -0.00751 -3.13019 D12 0.12391 0.00000 0.00124 -0.00285 -0.00127 0.12264 D13 -0.05617 0.00045 0.00421 0.01945 0.02364 -0.03252 D14 -3.10792 0.00074 0.01239 0.02701 0.03988 -3.06805 D15 2.97957 0.00021 0.01209 0.00539 0.01709 2.99666 D16 -0.07219 0.00050 0.02026 0.01295 0.03332 -0.03887 D17 1.87799 0.00009 -0.00825 -0.01613 -0.02352 1.85446 D18 -2.78089 -0.00008 -0.00977 -0.00604 -0.01598 -2.79687 D19 -0.07776 0.00049 -0.00757 0.00133 -0.00601 -0.08377 D20 -1.15466 0.00033 -0.01586 -0.00209 -0.01671 -1.17136 D21 0.46965 0.00016 -0.01738 0.00800 -0.00916 0.46049 D22 -3.11041 0.00073 -0.01518 0.01537 0.00081 -3.10960 D23 0.06276 -0.00030 -0.01326 -0.01175 -0.02486 0.03790 D24 -3.08249 -0.00027 -0.01011 -0.01288 -0.02282 -3.10531 D25 3.11546 -0.00052 -0.02116 -0.01918 -0.04073 3.07473 D26 -0.02978 -0.00049 -0.01801 -0.02031 -0.03870 -0.06848 D27 0.98115 0.00086 0.02088 0.00056 0.02003 1.00118 D28 2.95014 -0.00022 0.02012 -0.02146 -0.00222 2.94791 D29 -0.27183 -0.00063 0.01619 -0.02010 -0.00399 -0.27582 D30 -2.06816 0.00113 0.02882 0.00835 0.03615 -2.03201 D31 -0.09917 0.00005 0.02806 -0.01367 0.01390 -0.08527 D32 2.96205 -0.00036 0.02412 -0.01232 0.01213 2.97419 D33 -0.02845 0.00003 0.01243 -0.00048 0.01171 -0.01674 D34 3.12322 0.00010 0.00899 0.00369 0.01256 3.13578 D35 3.11697 0.00000 0.00900 0.00072 0.00956 3.12653 D36 -0.01455 0.00007 0.00556 0.00489 0.01041 -0.00414 D37 1.23074 -0.00080 -0.05455 -0.02386 -0.07915 1.15159 D38 -1.14379 0.00037 -0.05334 -0.01303 -0.06652 -1.21031 D39 -0.90811 -0.00056 -0.05264 -0.02558 -0.07862 -0.98673 D40 3.00054 0.00060 -0.05143 -0.01475 -0.06600 2.93455 D41 -2.86661 -0.00104 -0.05525 -0.03421 -0.08982 -2.95643 D42 1.04205 0.00012 -0.05404 -0.02338 -0.07720 0.96485 D43 -0.52048 -0.00066 -0.09616 -0.03025 -0.12627 -0.64676 D44 -2.72963 0.00014 -0.09539 -0.01994 -0.11542 -2.84505 D45 1.65357 -0.00115 -0.09910 -0.03711 -0.13589 1.51768 D46 -0.41354 0.00115 0.08500 0.03288 0.11961 -0.29393 D47 1.65301 0.00025 0.10038 0.02318 0.12269 1.77570 Item Value Threshold Converged? Maximum Force 0.002849 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.175358 0.001800 NO RMS Displacement 0.035825 0.001200 NO Predicted change in Energy=-4.322793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998663 -0.772887 0.635045 2 6 0 1.914547 -1.304539 0.020050 3 6 0 0.837510 -0.464137 -0.495818 4 6 0 0.972502 0.983972 -0.334402 5 6 0 2.151450 1.489972 0.366612 6 6 0 3.120154 0.659544 0.819557 7 1 0 3.805059 -1.403328 1.010288 8 1 0 1.812821 -2.381626 -0.113233 9 6 0 -0.314393 -1.028912 -0.989916 10 6 0 -0.022053 1.836626 -0.709263 11 1 0 2.222217 2.569386 0.510481 12 1 0 4.000916 1.035042 1.336849 13 16 0 -1.644997 -0.484432 0.762920 14 8 0 -1.585520 0.948877 0.558600 15 8 0 -1.223837 -1.272686 1.874337 16 1 0 -0.987519 -0.491742 -1.653042 17 1 0 -0.419952 -2.102951 -1.079884 18 1 0 -0.021424 2.885351 -0.442894 19 1 0 -0.848688 1.563767 -1.357412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355057 0.000000 3 C 2.458610 1.460276 0.000000 4 C 2.851616 2.500074 1.463317 0.000000 5 C 2.431123 2.825867 2.507741 1.461977 0.000000 6 C 1.449367 2.439329 2.864147 2.459529 1.353941 7 H 1.090201 2.136438 3.457859 3.940910 3.394101 8 H 2.134052 1.090058 2.185033 3.475960 3.915889 9 C 3.698971 2.462555 1.374767 2.477398 3.776947 10 C 4.212060 3.761547 2.465343 1.362600 2.449856 11 H 3.433537 3.916948 3.483147 2.188413 1.091256 12 H 2.183036 3.400079 3.951373 3.459332 2.137486 13 S 4.654368 3.727572 2.783465 3.195564 4.297481 14 O 4.897453 4.197426 2.996577 2.709642 3.780818 15 O 4.428899 3.645388 3.243538 3.846419 4.614984 16 H 4.604784 3.447008 2.161171 2.785359 4.226029 17 H 4.049318 2.701333 2.146638 3.467530 4.649038 18 H 4.864729 4.638694 3.458271 2.148232 2.706246 19 H 4.922596 4.214268 2.774527 2.167820 3.461002 6 7 8 9 10 6 C 0.000000 7 H 2.181952 0.000000 8 H 3.439176 2.487645 0.000000 9 C 4.233343 4.594659 2.668979 0.000000 10 C 3.687313 5.301032 4.638498 2.894052 0.000000 11 H 2.132912 4.305537 5.006909 4.651164 2.657341 12 H 1.088270 2.467924 4.308609 5.319364 4.584037 13 S 4.900873 5.532511 4.040235 2.267025 3.191955 14 O 4.721777 5.898748 4.805448 2.815193 2.200000 15 O 4.869942 5.104258 3.794927 3.015039 4.217475 16 H 4.930739 5.558158 3.712759 1.086916 2.691494 17 H 4.875613 4.765397 2.448949 1.082957 3.976927 18 H 4.051853 5.928447 5.586965 3.963146 1.082025 19 H 4.616116 6.005582 4.919120 2.672547 1.085300 11 12 13 14 15 11 H 0.000000 12 H 2.490154 0.000000 13 S 4.934052 5.874907 0.000000 14 O 4.138505 5.641043 1.449020 0.000000 15 O 5.338250 5.736946 1.426173 2.607167 0.000000 16 H 4.934951 6.012903 2.503838 2.706353 3.620514 17 H 5.598307 5.935627 2.741581 3.654699 3.172222 18 H 2.458187 4.771829 3.930066 2.683154 4.909647 19 H 3.732392 5.572904 3.053692 2.142921 4.316295 16 17 18 19 16 H 0.000000 17 H 1.801843 0.000000 18 H 3.715179 5.044575 0.000000 19 H 2.081294 3.702115 1.807566 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 2.493168 -1.215554 0.191589 2 6 0 1.388680 -1.401515 -0.571107 3 6 0 0.470957 -0.305778 -0.870358 4 6 0 0.790507 1.013258 -0.323248 5 6 0 1.979754 1.138234 0.517852 6 6 0 2.795762 0.084485 0.756390 7 1 0 3.180824 -2.034235 0.404727 8 1 0 1.150545 -2.378945 -0.990809 9 6 0 -0.712804 -0.544929 -1.527245 10 6 0 -0.053056 2.071606 -0.481295 11 1 0 2.186916 2.119692 0.947577 12 1 0 3.684287 0.177124 1.377898 13 16 0 -2.066977 -0.287297 0.272545 14 8 0 -1.800619 1.124440 0.461518 15 8 0 -1.828853 -1.392079 1.142442 16 1 0 -1.262874 0.240379 -2.039204 17 1 0 -0.957095 -1.530213 -1.904515 18 1 0 0.072738 3.002126 0.056373 19 1 0 -0.865744 2.103085 -1.199919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6587464 0.8083576 0.6829627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7217445736 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.002940 0.000890 0.010499 Ang= -1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.500568334769E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9999 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 -0.001286974 -0.000781184 -0.000849742 2 6 0.001496657 0.000348459 0.000740557 3 6 -0.000003617 -0.000569768 -0.000311945 4 6 -0.000049369 0.001367134 0.000066864 5 6 0.001859140 -0.000988510 0.001040418 6 6 -0.001188443 0.000977948 -0.000350389 7 1 0.000016210 0.000170436 0.000100822 8 1 -0.000267653 0.000209547 0.000096898 9 6 0.003813921 -0.000719171 -0.004244333 10 6 -0.000615490 -0.000553956 -0.000892059 11 1 -0.000467012 -0.000386749 -0.000552437 12 1 0.000014382 -0.000274348 -0.000185667 13 16 -0.004150361 0.002348454 0.003187050 14 8 -0.000589714 -0.000366290 0.001608042 15 8 0.000717525 -0.000523846 0.000299831 16 1 0.000338369 -0.000251611 -0.000235999 17 1 -0.000215581 -0.000558170 0.000446728 18 1 -0.000127656 0.000159498 0.000520570 19 1 0.000705666 0.000392127 -0.000485208 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244333 RMS 0.001260368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005147224 RMS 0.000658576 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -5.12D-04 DEPred=-4.32D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D+00 1.0728D+00 Trust test= 1.18D+00 RLast= 3.58D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00398 0.01250 0.01416 0.01661 0.01977 Eigenvalues --- 0.02073 0.02088 0.02114 0.02124 0.02130 Eigenvalues --- 0.02151 0.03777 0.04049 0.04645 0.05757 Eigenvalues --- 0.07331 0.09197 0.09622 0.10019 0.12065 Eigenvalues --- 0.14490 0.15929 0.15996 0.16002 0.16181 Eigenvalues --- 0.18198 0.19105 0.22000 0.22365 0.23137 Eigenvalues --- 0.24022 0.27803 0.31910 0.32411 0.32604 Eigenvalues --- 0.32702 0.34875 0.34954 0.34990 0.35068 Eigenvalues --- 0.36957 0.40994 0.42484 0.44054 0.45723 Eigenvalues --- 0.47621 0.62201 0.67733 0.877461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-3.63475873D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23867 -0.23867 Iteration 1 RMS(Cart)= 0.01405458 RMS(Int)= 0.00021227 Iteration 2 RMS(Cart)= 0.00014701 RMS(Int)= 0.00016228 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016228 Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56069 -0.00168 0.00090 -0.00425 -0.00332 2.55736 R2 2.73891 0.00001 -0.00015 -0.00088 -0.00099 2.73792 R3 2.06018 -0.00005 0.00044 -0.00032 0.00012 2.06030 R4 2.75952 -0.00007 0.00082 -0.00029 0.00052 2.76004 R5 2.05991 -0.00019 0.00034 -0.00059 -0.00024 2.05967 R6 2.76527 0.00056 -0.00094 0.00040 -0.00051 2.76476 R7 2.59793 -0.00056 0.00020 0.00168 0.00192 2.59985 R8 2.76274 0.00001 0.00122 -0.00129 -0.00009 2.76265 R9 2.57494 0.00046 0.00013 0.00169 0.00186 2.57680 R10 2.55858 -0.00135 0.00088 -0.00343 -0.00253 2.55605 R11 2.06218 -0.00049 0.00013 -0.00159 -0.00145 2.06072 R12 2.05653 -0.00017 0.00011 -0.00062 -0.00052 2.05601 R13 4.28406 0.00515 0.00000 0.00000 0.00000 4.28406 R14 2.05397 -0.00019 -0.00098 -0.00060 -0.00158 2.05239 R15 2.04649 0.00054 0.00024 0.00183 0.00207 2.04856 R16 4.15740 0.00141 0.00000 0.00000 0.00000 4.15740 R17 2.04473 0.00028 -0.00036 0.00093 0.00058 2.04531 R18 2.05092 -0.00035 -0.00024 -0.00118 -0.00143 2.04949 R19 2.73825 -0.00029 0.00054 0.00074 0.00120 2.73945 R20 2.69508 0.00074 0.00154 0.00139 0.00293 2.69801 A1 2.10901 0.00010 0.00040 -0.00023 0.00018 2.10919 A2 2.11894 0.00014 -0.00166 0.00129 -0.00037 2.11858 A3 2.05522 -0.00023 0.00126 -0.00107 0.00018 2.05541 A4 2.12306 -0.00001 0.00006 0.00009 0.00010 2.12316 A5 2.11511 0.00023 -0.00085 0.00127 0.00044 2.11555 A6 2.04501 -0.00022 0.00079 -0.00136 -0.00054 2.04447 A7 2.05163 0.00014 -0.00055 0.00055 -0.00001 2.05162 A8 2.10427 -0.00014 -0.00026 -0.00219 -0.00225 2.10202 A9 2.12174 -0.00001 0.00066 0.00143 0.00189 2.12363 A10 2.05985 -0.00068 0.00110 -0.00185 -0.00077 2.05909 A11 2.11949 0.00029 -0.00035 0.00162 0.00108 2.12057 A12 2.09894 0.00037 -0.00108 0.00029 -0.00061 2.09832 A13 2.12362 0.00020 -0.00052 0.00096 0.00038 2.12399 A14 2.04638 -0.00074 0.00241 -0.00490 -0.00246 2.04392 A15 2.11318 0.00054 -0.00189 0.00393 0.00207 2.11526 A16 2.09857 0.00025 -0.00025 0.00068 0.00044 2.09901 A17 2.05936 -0.00037 0.00156 -0.00189 -0.00033 2.05904 A18 2.12520 0.00012 -0.00132 0.00123 -0.00009 2.12511 A19 1.68629 -0.00042 0.00006 0.00261 0.00241 1.68870 A20 2.13548 -0.00005 -0.00032 0.00034 -0.00008 2.13540 A21 2.11643 0.00013 -0.00148 -0.00127 -0.00266 2.11377 A22 1.56033 0.00022 0.00152 0.00629 0.00780 1.56813 A23 1.81854 0.00007 -0.00299 -0.00796 -0.01079 1.80776 A24 1.95962 -0.00001 0.00244 0.00059 0.00305 1.96267 A25 1.67867 0.00017 -0.00427 0.00395 -0.00076 1.67791 A26 2.13927 -0.00024 -0.00026 -0.00261 -0.00281 2.13646 A27 2.16870 0.00021 -0.00292 0.00079 -0.00225 2.16645 A28 1.82311 -0.00067 -0.00165 -0.01057 -0.01201 1.81110 A29 1.26760 0.00082 0.00688 0.00985 0.01684 1.28444 A30 1.97266 0.00001 0.00315 0.00161 0.00482 1.97748 A31 1.67544 0.00019 0.00637 0.00545 0.01105 1.68650 A32 1.87179 -0.00090 -0.00213 -0.00877 -0.01063 1.86116 A33 2.27114 0.00002 -0.00483 -0.00362 -0.00830 2.26284 A34 2.10549 -0.00022 0.00027 -0.00228 -0.00305 2.10244 D1 0.01428 0.00003 -0.00072 0.00009 -0.00061 0.01368 D2 -3.13126 -0.00002 -0.00149 0.00227 0.00080 -3.13047 D3 -3.13126 0.00006 -0.00033 0.00039 0.00006 -3.13120 D4 0.00637 0.00001 -0.00110 0.00257 0.00147 0.00784 D5 -0.01006 0.00013 0.00067 0.00408 0.00475 -0.00532 D6 3.12101 0.00012 0.00046 0.00661 0.00705 3.12806 D7 3.13534 0.00011 0.00031 0.00378 0.00410 3.13945 D8 -0.01677 0.00009 0.00010 0.00631 0.00640 -0.01036 D9 0.00760 -0.00027 -0.00253 -0.00652 -0.00907 -0.00147 D10 -3.02275 -0.00018 -0.00104 -0.00454 -0.00554 -3.02830 D11 -3.13019 -0.00022 -0.00179 -0.00862 -0.01043 -3.14061 D12 0.12264 -0.00014 -0.00030 -0.00663 -0.00689 0.11575 D13 -0.03252 0.00035 0.00564 0.00881 0.01446 -0.01807 D14 -3.06805 0.00044 0.00952 0.00812 0.01771 -3.05033 D15 2.99666 0.00026 0.00408 0.00656 0.01060 3.00725 D16 -0.03887 0.00034 0.00795 0.00587 0.01385 -0.02502 D17 1.85446 0.00027 -0.00561 0.00055 -0.00492 1.84955 D18 -2.79687 0.00025 -0.00381 0.00978 0.00594 -2.79093 D19 -0.08377 0.00042 -0.00143 0.00893 0.00753 -0.07624 D20 -1.17136 0.00035 -0.00399 0.00268 -0.00110 -1.17246 D21 0.46049 0.00033 -0.00219 0.01192 0.00976 0.47025 D22 -3.10960 0.00050 0.00019 0.01106 0.01135 -3.09825 D23 0.03790 -0.00021 -0.00593 -0.00506 -0.01098 0.02693 D24 -3.10531 -0.00021 -0.00545 -0.00960 -0.01502 -3.12033 D25 3.07473 -0.00029 -0.00972 -0.00429 -0.01408 3.06064 D26 -0.06848 -0.00029 -0.00924 -0.00883 -0.01813 -0.08661 D27 1.00118 0.00062 0.00478 -0.00470 -0.00011 1.00106 D28 2.94791 -0.00018 -0.00053 -0.01591 -0.01657 2.93135 D29 -0.27582 -0.00047 -0.00095 -0.01926 -0.02020 -0.29602 D30 -2.03201 0.00076 0.00863 -0.00527 0.00322 -2.02878 D31 -0.08527 -0.00003 0.00332 -0.01649 -0.01323 -0.09850 D32 2.97419 -0.00033 0.00290 -0.01983 -0.01687 2.95732 D33 -0.01674 -0.00006 0.00280 -0.00148 0.00128 -0.01545 D34 3.13578 -0.00003 0.00300 -0.00409 -0.00110 3.13467 D35 3.12653 -0.00005 0.00228 0.00324 0.00550 3.13203 D36 -0.00414 -0.00003 0.00248 0.00063 0.00311 -0.00103 D37 1.15159 -0.00024 -0.01889 -0.00806 -0.02715 1.12444 D38 -1.21031 0.00005 -0.01588 -0.00283 -0.01875 -1.22906 D39 -0.98673 -0.00019 -0.01876 -0.00938 -0.02828 -1.01502 D40 2.93455 0.00010 -0.01575 -0.00415 -0.01988 2.91466 D41 -2.95643 -0.00024 -0.02144 -0.01093 -0.03246 -2.98890 D42 0.96485 0.00005 -0.01843 -0.00571 -0.02406 0.94078 D43 -0.64676 -0.00021 -0.03014 -0.00317 -0.03323 -0.67998 D44 -2.84505 0.00020 -0.02755 0.00148 -0.02613 -2.87118 D45 1.51768 -0.00011 -0.03243 -0.00434 -0.03661 1.48107 D46 -0.29393 0.00057 0.02855 0.00720 0.03600 -0.25793 D47 1.77570 -0.00050 0.02928 -0.00189 0.02722 1.80292 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.049855 0.001800 NO RMS Displacement 0.014040 0.001200 NO Predicted change in Energy=-7.878613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995025 -0.770734 0.640304 2 6 0 1.911156 -1.302111 0.028518 3 6 0 0.838443 -0.461354 -0.496479 4 6 0 0.973737 0.986620 -0.336572 5 6 0 2.157756 1.492473 0.355854 6 6 0 3.122919 0.662143 0.812518 7 1 0 3.797873 -1.401860 1.022126 8 1 0 1.803984 -2.379697 -0.095048 9 6 0 -0.311965 -1.028895 -0.993705 10 6 0 -0.025380 1.840084 -0.700888 11 1 0 2.234235 2.572567 0.485133 12 1 0 4.007552 1.037944 1.322356 13 16 0 -1.652798 -0.487007 0.752127 14 8 0 -1.574439 0.950662 0.583380 15 8 0 -1.240477 -1.299069 1.851646 16 1 0 -0.978319 -0.497299 -1.666720 17 1 0 -0.417441 -2.105021 -1.071145 18 1 0 -0.026716 2.885301 -0.419890 19 1 0 -0.847689 1.570548 -1.354641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353298 0.000000 3 C 2.457405 1.460550 0.000000 4 C 2.850997 2.500066 1.463046 0.000000 5 C 2.429822 2.824475 2.506890 1.461931 0.000000 6 C 1.448845 2.437482 2.862613 2.458593 1.352601 7 H 1.090263 2.134692 3.456724 3.940386 3.392797 8 H 2.132623 1.089929 2.184824 3.475590 3.914354 9 C 3.697677 2.462083 1.375781 2.479345 3.778641 10 C 4.211652 3.762392 2.466696 1.363585 2.450229 11 H 3.432279 3.914844 3.480873 2.186157 1.090488 12 H 2.182137 3.397756 3.949596 3.458137 2.135994 13 S 4.657817 3.726899 2.786747 3.202425 4.312273 14 O 4.883282 4.187150 2.996979 2.709392 3.778175 15 O 4.436887 3.640961 3.246131 3.862047 4.645222 16 H 4.602672 3.445376 2.161337 2.789594 4.229062 17 H 4.044046 2.697460 2.146888 3.468893 4.648649 18 H 4.860198 4.635821 3.457523 2.147752 2.704379 19 H 4.922180 4.216222 2.776348 2.166802 3.458987 6 7 8 9 10 6 C 0.000000 7 H 2.181653 0.000000 8 H 3.437449 2.485928 0.000000 9 C 4.233259 4.592760 2.666363 0.000000 10 C 3.686426 5.300589 4.638983 2.898088 0.000000 11 H 2.132290 4.304579 5.004662 4.651949 2.655003 12 H 1.087996 2.467133 4.306392 5.319228 4.582738 13 S 4.912400 5.533504 4.031045 2.267025 3.189842 14 O 4.711785 5.881207 4.792211 2.828370 2.200000 15 O 4.895443 5.107214 3.771752 3.005187 4.224473 16 H 4.930627 5.555190 3.708744 1.086080 2.702644 17 H 4.872324 4.758687 2.441914 1.084053 3.981791 18 H 4.047403 5.923398 5.583654 3.966303 1.082331 19 H 4.613839 6.005454 4.921623 2.678503 1.084544 11 12 13 14 15 11 H 0.000000 12 H 2.490113 0.000000 13 S 4.953918 5.889839 0.000000 14 O 4.140801 5.631370 1.449657 0.000000 15 O 5.378712 5.769193 1.427724 2.604096 0.000000 16 H 4.937110 6.012525 2.511145 2.741332 3.618074 17 H 5.597609 5.931917 2.732837 3.662416 3.141601 18 H 2.455356 4.766914 3.923038 2.672981 4.913455 19 H 3.726536 5.569861 3.052901 2.160637 4.320794 16 17 18 19 16 H 0.000000 17 H 1.803902 0.000000 18 H 3.728555 5.047784 0.000000 19 H 2.095340 3.711508 1.810064 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 2.484360 -1.227037 0.202834 2 6 0 1.378127 -1.411029 -0.554669 3 6 0 0.471310 -0.309523 -0.867043 4 6 0 0.799347 1.010560 -0.328272 5 6 0 1.995685 1.134156 0.502837 6 6 0 2.802156 0.076618 0.749312 7 1 0 3.163498 -2.050383 0.425424 8 1 0 1.127889 -2.391273 -0.960189 9 6 0 -0.713179 -0.547193 -1.525278 10 6 0 -0.043369 2.071706 -0.480463 11 1 0 2.215588 2.120037 0.913745 12 1 0 3.696175 0.168839 1.362468 13 16 0 -2.074047 -0.272002 0.266846 14 8 0 -1.782444 1.131244 0.484498 15 8 0 -1.852707 -1.392128 1.124006 16 1 0 -1.252715 0.234891 -2.051412 17 1 0 -0.964520 -1.538131 -1.885888 18 1 0 0.084917 2.997340 0.065599 19 1 0 -0.851485 2.108234 -1.202854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6616011 0.8075403 0.6807331 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6631726560 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000696 0.000250 0.002821 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) = -0.510053488620E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9999 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 0.000313051 -0.000577098 0.000074763 2 6 -0.000287809 -0.000275896 -0.000161683 3 6 -0.000841944 -0.000821500 -0.000560301 4 6 -0.000553577 0.001290967 -0.000160747 5 6 0.000562573 -0.000196995 0.000374093 6 6 0.000081859 0.000603027 0.000125556 7 1 0.000134931 0.000178750 0.000163571 8 1 -0.000268693 0.000034813 -0.000014377 9 6 0.004192696 -0.000537019 -0.003402622 10 6 0.000125723 -0.001270241 -0.000350546 11 1 -0.000356245 0.000036693 -0.000205779 12 1 0.000211846 -0.000202502 -0.000022010 13 16 -0.003187385 0.002131746 0.004213435 14 8 -0.000419948 -0.000420053 0.000361496 15 8 0.000308784 -0.000260680 -0.000412311 16 1 0.000132137 -0.000164606 -0.000162919 17 1 -0.000150415 -0.000070166 0.000081412 18 1 -0.000195509 0.000118733 0.000127333 19 1 0.000197926 0.000402029 -0.000068363 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213435 RMS 0.001111796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004698623 RMS 0.000549576 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -9.49D-05 DEPred=-7.88D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D+00 3.5201D-01 Trust test= 1.20D+00 RLast= 1.17D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00367 0.01282 0.01341 0.01659 0.01983 Eigenvalues --- 0.02042 0.02090 0.02112 0.02127 0.02144 Eigenvalues --- 0.02175 0.03555 0.04085 0.04602 0.05790 Eigenvalues --- 0.07400 0.09209 0.09740 0.09914 0.12308 Eigenvalues --- 0.13973 0.15952 0.15990 0.16007 0.16063 Eigenvalues --- 0.17718 0.19241 0.21996 0.22249 0.23091 Eigenvalues --- 0.23829 0.27390 0.31812 0.32430 0.32617 Eigenvalues --- 0.32746 0.34897 0.34946 0.35004 0.35080 Eigenvalues --- 0.36924 0.40997 0.42564 0.44126 0.45724 Eigenvalues --- 0.51612 0.61907 0.67647 0.879801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.61172336D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21298 -0.16042 -0.05256 Iteration 1 RMS(Cart)= 0.00827313 RMS(Int)= 0.00007645 Iteration 2 RMS(Cart)= 0.00005003 RMS(Int)= 0.00006167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006167 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55736 0.00055 -0.00051 0.00082 0.00032 2.55768 R2 2.73792 0.00054 -0.00024 0.00237 0.00215 2.74007 R3 2.06030 0.00005 0.00012 0.00018 0.00030 2.06060 R4 2.76004 0.00002 0.00029 0.00107 0.00135 2.76139 R5 2.05967 -0.00001 0.00002 0.00010 0.00012 2.05979 R6 2.76476 0.00042 -0.00032 0.00162 0.00131 2.76607 R7 2.59985 -0.00131 0.00045 -0.00327 -0.00280 2.59705 R8 2.76265 0.00040 0.00025 0.00229 0.00253 2.76518 R9 2.57680 -0.00024 0.00043 -0.00181 -0.00137 2.57544 R10 2.55605 0.00031 -0.00035 0.00014 -0.00020 2.55585 R11 2.06072 -0.00001 -0.00028 0.00000 -0.00028 2.06045 R12 2.05601 0.00009 -0.00009 0.00027 0.00018 2.05620 R13 4.28406 0.00470 0.00000 0.00000 0.00000 4.28406 R14 2.05239 -0.00006 -0.00055 -0.00034 -0.00090 2.05150 R15 2.04856 0.00008 0.00049 0.00062 0.00111 2.04968 R16 4.15740 0.00062 0.00000 0.00000 0.00000 4.15740 R17 2.04531 0.00015 0.00004 0.00072 0.00077 2.04608 R18 2.04949 -0.00021 -0.00036 -0.00085 -0.00121 2.04828 R19 2.73945 -0.00055 0.00038 -0.00189 -0.00154 2.73791 R20 2.69801 -0.00008 0.00096 -0.00027 0.00070 2.69871 A1 2.10919 -0.00012 0.00013 -0.00031 -0.00018 2.10901 A2 2.11858 0.00033 -0.00044 0.00225 0.00181 2.12039 A3 2.05541 -0.00021 0.00032 -0.00194 -0.00163 2.05378 A4 2.12316 -0.00001 0.00004 -0.00013 -0.00012 2.12304 A5 2.11555 0.00026 -0.00009 0.00202 0.00194 2.11750 A6 2.04447 -0.00025 0.00006 -0.00189 -0.00182 2.04264 A7 2.05162 0.00025 -0.00012 0.00103 0.00090 2.05251 A8 2.10202 -0.00015 -0.00054 -0.00022 -0.00068 2.10134 A9 2.12363 -0.00010 0.00055 -0.00114 -0.00067 2.12296 A10 2.05909 -0.00024 0.00008 -0.00136 -0.00130 2.05779 A11 2.12057 -0.00005 0.00015 -0.00235 -0.00227 2.11829 A12 2.09832 0.00029 -0.00037 0.00358 0.00328 2.10161 A13 2.12399 0.00016 -0.00003 0.00074 0.00067 2.12467 A14 2.04392 -0.00051 0.00001 -0.00367 -0.00365 2.04027 A15 2.11526 0.00034 0.00002 0.00293 0.00297 2.11822 A16 2.09901 -0.00004 0.00004 0.00006 0.00009 2.09911 A17 2.05904 -0.00024 0.00027 -0.00210 -0.00183 2.05721 A18 2.12511 0.00029 -0.00031 0.00204 0.00173 2.12684 A19 1.68870 -0.00024 0.00053 -0.00155 -0.00111 1.68759 A20 2.13540 0.00003 -0.00009 0.00105 0.00092 2.13632 A21 2.11377 0.00007 -0.00089 0.00048 -0.00038 2.11339 A22 1.56813 0.00010 0.00200 0.00305 0.00505 1.57318 A23 1.80776 0.00011 -0.00296 -0.00333 -0.00623 1.80153 A24 1.96267 -0.00009 0.00119 -0.00073 0.00047 1.96314 A25 1.67791 0.00039 -0.00110 0.00004 -0.00123 1.67668 A26 2.13646 -0.00011 -0.00066 -0.00059 -0.00123 2.13523 A27 2.16645 0.00031 -0.00112 0.00247 0.00130 2.16775 A28 1.81110 -0.00064 -0.00292 -0.00406 -0.00692 1.80418 A29 1.28444 0.00040 0.00510 0.00232 0.00747 1.29191 A30 1.97748 -0.00021 0.00172 -0.00171 0.00004 1.97752 A31 1.68650 -0.00027 0.00376 0.00117 0.00465 1.69114 A32 1.86116 -0.00064 -0.00273 -0.00652 -0.00915 1.85201 A33 2.26284 0.00049 -0.00283 0.00280 0.00002 2.26286 A34 2.10244 -0.00008 -0.00059 -0.00252 -0.00350 2.09894 D1 0.01368 0.00000 -0.00029 0.00065 0.00037 0.01405 D2 -3.13047 -0.00005 -0.00016 0.00199 0.00184 -3.12863 D3 -3.13120 0.00003 -0.00006 -0.00026 -0.00032 -3.13152 D4 0.00784 -0.00002 0.00007 0.00107 0.00114 0.00899 D5 -0.00532 0.00012 0.00116 0.00336 0.00452 -0.00080 D6 3.12806 0.00008 0.00160 0.00302 0.00461 3.13268 D7 3.13945 0.00009 0.00094 0.00423 0.00518 -3.13856 D8 -0.01036 0.00005 0.00139 0.00389 0.00528 -0.00508 D9 -0.00147 -0.00019 -0.00249 -0.00459 -0.00710 -0.00857 D10 -3.02830 -0.00020 -0.00141 -0.00135 -0.00275 -3.03105 D11 -3.14061 -0.00014 -0.00262 -0.00588 -0.00850 3.13407 D12 0.11575 -0.00014 -0.00154 -0.00264 -0.00416 0.11159 D13 -0.01807 0.00025 0.00432 0.00465 0.00897 -0.00909 D14 -3.05033 0.00027 0.00587 0.00581 0.01170 -3.03863 D15 3.00725 0.00025 0.00315 0.00143 0.00457 3.01182 D16 -0.02502 0.00027 0.00470 0.00259 0.00730 -0.01772 D17 1.84955 0.00020 -0.00228 -0.00644 -0.00866 1.84088 D18 -2.79093 0.00018 0.00043 -0.00361 -0.00319 -2.79412 D19 -0.07624 0.00020 0.00129 -0.00148 -0.00018 -0.07643 D20 -1.17246 0.00017 -0.00111 -0.00320 -0.00424 -1.17670 D21 0.47025 0.00015 0.00160 -0.00038 0.00123 0.47147 D22 -3.09825 0.00018 0.00246 0.00175 0.00424 -3.09401 D23 0.02693 -0.00014 -0.00364 -0.00089 -0.00453 0.02240 D24 -3.12033 -0.00008 -0.00440 -0.00214 -0.00653 -3.12686 D25 3.06064 -0.00017 -0.00514 -0.00242 -0.00759 3.05305 D26 -0.08661 -0.00012 -0.00590 -0.00367 -0.00959 -0.09620 D27 1.00106 0.00063 0.00103 0.00224 0.00320 1.00426 D28 2.93135 0.00008 -0.00365 -0.00296 -0.00665 2.92470 D29 -0.29602 -0.00009 -0.00451 -0.00041 -0.00492 -0.30094 D30 -2.02878 0.00068 0.00259 0.00374 0.00629 -2.02249 D31 -0.09850 0.00013 -0.00209 -0.00145 -0.00356 -0.10205 D32 2.95732 -0.00004 -0.00295 0.00110 -0.00182 2.95550 D33 -0.01545 -0.00005 0.00089 -0.00317 -0.00229 -0.01774 D34 3.13467 0.00000 0.00042 -0.00280 -0.00237 3.13230 D35 3.13203 -0.00011 0.00167 -0.00185 -0.00018 3.13185 D36 -0.00103 -0.00006 0.00121 -0.00148 -0.00027 -0.00129 D37 1.12444 0.00008 -0.00994 0.00080 -0.00924 1.11520 D38 -1.22906 -0.00004 -0.00749 -0.00002 -0.00754 -1.23660 D39 -1.01502 0.00005 -0.01016 -0.00058 -0.01080 -1.02581 D40 2.91466 -0.00007 -0.00770 -0.00139 -0.00909 2.90558 D41 -2.98890 0.00010 -0.01163 -0.00029 -0.01196 -3.00085 D42 0.94078 -0.00002 -0.00918 -0.00110 -0.01025 0.93054 D43 -0.67998 -0.00013 -0.01371 -0.00591 -0.01958 -0.69956 D44 -2.87118 0.00003 -0.01163 -0.00404 -0.01571 -2.88688 D45 1.48107 0.00005 -0.01494 -0.00349 -0.01837 1.46270 D46 -0.25793 0.00032 0.01395 0.00339 0.01741 -0.24052 D47 1.80292 -0.00058 0.01225 -0.00309 0.00908 1.81200 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.032095 0.001800 NO RMS Displacement 0.008275 0.001200 NO Predicted change in Energy=-2.624286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991431 -0.771077 0.645596 2 6 0 1.906788 -1.301717 0.034173 3 6 0 0.838475 -0.459160 -0.498841 4 6 0 0.974064 0.989572 -0.339699 5 6 0 2.161267 1.494468 0.350805 6 6 0 3.124494 0.663405 0.809911 7 1 0 3.791625 -1.401708 1.034211 8 1 0 1.792951 -2.379403 -0.082955 9 6 0 -0.310146 -1.025171 -0.997837 10 6 0 -0.028348 1.839750 -0.699919 11 1 0 2.238722 2.575197 0.472748 12 1 0 4.012182 1.037215 1.316095 13 16 0 -1.650229 -0.488069 0.750049 14 8 0 -1.565452 0.950342 0.598644 15 8 0 -1.234885 -1.316053 1.836963 16 1 0 -0.974147 -0.494684 -1.673282 17 1 0 -0.417770 -2.101965 -1.071184 18 1 0 -0.032788 2.884079 -0.414123 19 1 0 -0.850779 1.570276 -1.352481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353465 0.000000 3 C 2.458099 1.461267 0.000000 4 C 2.853149 2.501951 1.463739 0.000000 5 C 2.430795 2.825538 2.507656 1.463272 0.000000 6 C 1.449980 2.438500 2.863366 2.460150 1.352498 7 H 1.090425 2.136044 3.458285 3.942650 3.393072 8 H 2.133976 1.089993 2.184335 3.476562 3.915441 9 C 3.696735 2.460959 1.374298 2.478211 3.778266 10 C 4.212588 3.761975 2.465117 1.362862 2.453092 11 H 3.434239 3.915736 3.480229 2.184865 1.090342 12 H 2.182068 3.398030 3.950386 3.460358 2.136995 13 S 4.651453 3.718450 2.784638 3.202793 4.314783 14 O 4.871414 4.176943 2.995001 2.707613 3.774378 15 O 4.424715 3.622205 3.238683 3.864352 4.652047 16 H 4.602108 3.444777 2.160132 2.788725 4.229004 17 H 4.042431 2.695511 2.145819 3.468411 4.648420 18 H 4.860974 4.635063 3.455939 2.146729 2.707399 19 H 4.923092 4.216080 2.775048 2.166334 3.461121 6 7 8 9 10 6 C 0.000000 7 H 2.181757 0.000000 8 H 3.439316 2.489707 0.000000 9 C 4.232729 4.592986 2.663451 0.000000 10 C 3.688332 5.301551 4.636704 2.894121 0.000000 11 H 2.133828 4.306103 5.005554 4.649946 2.656245 12 H 1.088093 2.465045 4.307621 5.318857 4.586312 13 S 4.911970 5.525328 4.015785 2.267025 3.186165 14 O 4.703463 5.866867 4.778143 2.833230 2.200000 15 O 4.896659 5.090928 3.739598 2.995971 4.224996 16 H 4.930140 5.555698 3.706499 1.085605 2.700287 17 H 4.871696 4.758366 2.437387 1.084642 3.978266 18 H 4.049454 5.923830 5.580970 3.962307 1.082738 19 H 4.615318 6.006738 4.919448 2.674771 1.083903 11 12 13 14 15 11 H 0.000000 12 H 2.494350 0.000000 13 S 4.958269 5.891502 0.000000 14 O 4.138567 5.624258 1.448840 0.000000 15 O 5.391553 5.774156 1.428094 2.603700 0.000000 16 H 4.934789 6.012201 2.515882 2.756699 3.614478 17 H 5.596116 5.931107 2.727729 3.663615 3.121323 18 H 2.457988 4.771408 3.916988 2.667226 4.914624 19 H 3.726439 5.572598 3.049022 2.168401 4.318679 16 17 18 19 16 H 0.000000 17 H 1.804281 0.000000 18 H 3.726617 5.043865 0.000000 19 H 2.093369 3.708366 1.809890 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 2.475970 -1.234163 0.205402 2 6 0 1.367644 -1.414249 -0.550276 3 6 0 0.468629 -0.307106 -0.868560 4 6 0 0.801417 1.012859 -0.330528 5 6 0 2.002216 1.132103 0.497135 6 6 0 2.803874 0.071277 0.744612 7 1 0 3.150105 -2.060273 0.433679 8 1 0 1.107197 -2.394444 -0.949613 9 6 0 -0.715203 -0.539764 -1.526671 10 6 0 -0.042530 2.072687 -0.478556 11 1 0 2.226868 2.119647 0.901034 12 1 0 3.701843 0.159495 1.352736 13 16 0 -2.073238 -0.266272 0.267861 14 8 0 -1.772158 1.131391 0.502436 15 8 0 -1.852479 -1.399558 1.108325 16 1 0 -1.250880 0.243084 -2.054626 17 1 0 -0.972199 -1.531302 -1.883398 18 1 0 0.085473 2.996291 0.071800 19 1 0 -0.851594 2.111331 -1.198811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6611873 0.8095400 0.6812706 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7378040410 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001180 -0.000497 0.001076 Ang= -0.19 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) = -0.512762066398E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9999 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 -0.000000793 -0.000098010 -0.000041984 2 6 -0.000085720 0.000224740 -0.000114046 3 6 0.000511439 -0.000130875 0.000257609 4 6 0.000617105 0.000290535 0.000360207 5 6 -0.000219007 -0.000371405 -0.000247889 6 6 -0.000185237 0.000049050 -0.000061752 7 1 -0.000048986 0.000145386 0.000042183 8 1 -0.000052593 0.000074102 0.000020734 9 6 0.003114010 -0.001553696 -0.003893699 10 6 0.000270440 -0.000300561 0.000022050 11 1 -0.000120077 0.000024439 -0.000010283 12 1 0.000051515 -0.000092526 -0.000043775 13 16 -0.003033026 0.001419212 0.004708687 14 8 -0.000517243 0.000093292 -0.000018617 15 8 0.000078337 -0.000138945 -0.000462940 16 1 -0.000066154 -0.000076233 -0.000237621 17 1 -0.000133021 0.000073019 -0.000103489 18 1 -0.000154086 0.000075121 -0.000084418 19 1 -0.000026905 0.000293354 -0.000090958 ------------------------------------------------------------------- Cartesian Forces: Max 0.004708687 RMS 0.001050829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004932885 RMS 0.000529118 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -2.71D-05 DEPred=-2.62D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 5.0454D+00 1.7361D-01 Trust test= 1.03D+00 RLast= 5.79D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00413 0.01123 0.01370 0.01658 0.01943 Eigenvalues --- 0.02021 0.02092 0.02112 0.02126 0.02148 Eigenvalues --- 0.02173 0.03576 0.04108 0.04581 0.05812 Eigenvalues --- 0.07426 0.09136 0.09259 0.09938 0.11138 Eigenvalues --- 0.13003 0.15951 0.16000 0.16009 0.16218 Eigenvalues --- 0.17443 0.19195 0.22004 0.22439 0.23053 Eigenvalues --- 0.24138 0.28250 0.31980 0.32418 0.32643 Eigenvalues --- 0.32805 0.34920 0.34957 0.35054 0.35092 Eigenvalues --- 0.37657 0.41040 0.43431 0.44296 0.45724 Eigenvalues --- 0.54870 0.62210 0.67621 0.880921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-5.01681759D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16048 0.02768 -0.30675 0.11858 Iteration 1 RMS(Cart)= 0.00299836 RMS(Int)= 0.00009124 Iteration 2 RMS(Cart)= 0.00000748 RMS(Int)= 0.00009099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009099 Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55768 -0.00013 -0.00102 0.00105 0.00001 2.55769 R2 2.74007 -0.00015 0.00023 -0.00011 0.00011 2.74017 R3 2.06060 -0.00010 -0.00015 -0.00013 -0.00028 2.06032 R4 2.76139 -0.00034 -0.00009 -0.00042 -0.00050 2.76089 R5 2.05979 -0.00007 -0.00020 0.00008 -0.00012 2.05967 R6 2.76607 0.00014 0.00058 -0.00054 0.00002 2.76608 R7 2.59705 0.00028 -0.00019 0.00082 0.00061 2.59766 R8 2.76518 -0.00059 -0.00022 -0.00097 -0.00117 2.76401 R9 2.57544 0.00029 0.00006 0.00009 0.00013 2.57556 R10 2.55585 -0.00015 -0.00095 0.00069 -0.00027 2.55558 R11 2.06045 0.00001 -0.00038 0.00040 0.00002 2.06047 R12 2.05620 -0.00001 -0.00012 0.00013 0.00001 2.05621 R13 4.28406 0.00493 0.00000 0.00000 0.00000 4.28406 R14 2.05150 0.00015 0.00005 0.00021 0.00026 2.05176 R15 2.04968 -0.00005 0.00045 -0.00041 0.00004 2.04972 R16 4.15740 0.00066 0.00000 0.00000 0.00000 4.15740 R17 2.04608 0.00005 0.00041 -0.00003 0.00038 2.04645 R18 2.04828 0.00000 -0.00034 0.00006 -0.00028 2.04800 R19 2.73791 0.00013 -0.00029 0.00094 0.00070 2.73861 R20 2.69871 -0.00025 -0.00010 0.00002 -0.00009 2.69862 A1 2.10901 -0.00004 -0.00019 -0.00015 -0.00035 2.10866 A2 2.12039 0.00013 0.00104 0.00035 0.00139 2.12178 A3 2.05378 -0.00009 -0.00085 -0.00020 -0.00105 2.05273 A4 2.12304 -0.00001 -0.00003 -0.00001 -0.00002 2.12302 A5 2.11750 0.00006 0.00082 -0.00001 0.00080 2.11830 A6 2.04264 -0.00004 -0.00079 0.00002 -0.00078 2.04187 A7 2.05251 0.00000 0.00041 -0.00021 0.00020 2.05272 A8 2.10134 0.00012 -0.00040 0.00025 -0.00025 2.10109 A9 2.12296 -0.00012 -0.00008 -0.00010 -0.00008 2.12288 A10 2.05779 -0.00001 -0.00090 0.00073 -0.00017 2.05762 A11 2.11829 0.00014 0.00001 -0.00006 0.00006 2.11835 A12 2.10161 -0.00013 0.00095 -0.00065 0.00021 2.10182 A13 2.12467 0.00005 0.00044 -0.00017 0.00029 2.12496 A14 2.04027 -0.00014 -0.00225 0.00052 -0.00174 2.03852 A15 2.11822 0.00009 0.00181 -0.00034 0.00145 2.11968 A16 2.09911 0.00003 0.00022 -0.00018 0.00004 2.09915 A17 2.05721 -0.00011 -0.00113 -0.00002 -0.00115 2.05606 A18 2.12684 0.00009 0.00092 0.00019 0.00111 2.12795 A19 1.68759 -0.00029 0.00025 -0.00044 -0.00007 1.68753 A20 2.13632 -0.00002 0.00029 -0.00014 0.00019 2.13651 A21 2.11339 0.00017 0.00017 0.00058 0.00070 2.11409 A22 1.57318 0.00002 0.00152 0.00161 0.00314 1.57632 A23 1.80153 0.00026 -0.00154 -0.00012 -0.00176 1.79977 A24 1.96314 -0.00014 -0.00056 -0.00085 -0.00140 1.96174 A25 1.67668 0.00044 0.00178 0.00091 0.00295 1.67963 A26 2.13523 0.00004 -0.00060 0.00067 0.00004 2.13527 A27 2.16775 0.00017 0.00124 0.00035 0.00162 2.16937 A28 1.80418 -0.00048 -0.00255 -0.00059 -0.00328 1.80089 A29 1.29191 0.00019 0.00095 0.00155 0.00243 1.29434 A30 1.97752 -0.00023 -0.00065 -0.00118 -0.00184 1.97567 A31 1.69114 -0.00036 -0.00034 0.00123 0.00132 1.69246 A32 1.85201 -0.00031 -0.00241 -0.00311 -0.00567 1.84634 A33 2.26286 0.00043 0.00084 0.00139 0.00214 2.26500 A34 2.09894 0.00010 -0.00127 -0.00165 -0.00232 2.09662 D1 0.01405 -0.00002 0.00030 -0.00038 -0.00009 0.01396 D2 -3.12863 -0.00007 0.00118 -0.00014 0.00103 -3.12760 D3 -3.13152 0.00001 0.00013 -0.00111 -0.00099 -3.13251 D4 0.00899 -0.00004 0.00101 -0.00088 0.00013 0.00912 D5 -0.00080 0.00008 0.00129 0.00097 0.00226 0.00146 D6 3.13268 0.00005 0.00184 0.00051 0.00236 3.13504 D7 -3.13856 0.00005 0.00145 0.00167 0.00312 -3.13544 D8 -0.00508 0.00002 0.00200 0.00121 0.00322 -0.00187 D9 -0.00857 -0.00011 -0.00159 -0.00107 -0.00265 -0.01122 D10 -3.03105 -0.00016 -0.00097 -0.00056 -0.00155 -3.03260 D11 3.13407 -0.00006 -0.00244 -0.00130 -0.00372 3.13034 D12 0.11159 -0.00012 -0.00181 -0.00078 -0.00262 0.10897 D13 -0.00909 0.00018 0.00136 0.00190 0.00326 -0.00584 D14 -3.03863 0.00018 0.00048 0.00177 0.00221 -3.03642 D15 3.01182 0.00025 0.00070 0.00140 0.00213 3.01395 D16 -0.01772 0.00025 -0.00017 0.00127 0.00108 -0.01663 D17 1.84088 0.00032 0.00047 -0.00092 -0.00053 1.84035 D18 -2.79412 0.00015 0.00250 0.00070 0.00321 -2.79091 D19 -0.07643 0.00014 0.00210 -0.00067 0.00141 -0.07501 D20 -1.17670 0.00026 0.00109 -0.00038 0.00060 -1.17611 D21 0.47147 0.00009 0.00312 0.00124 0.00434 0.47582 D22 -3.09401 0.00008 0.00272 -0.00012 0.00254 -3.09147 D23 0.02240 -0.00012 0.00016 -0.00139 -0.00124 0.02115 D24 -3.12686 -0.00004 -0.00117 -0.00001 -0.00118 -3.12804 D25 3.05305 -0.00010 0.00096 -0.00122 -0.00022 3.05283 D26 -0.09620 -0.00002 -0.00036 0.00016 -0.00016 -0.09636 D27 1.00426 0.00047 -0.00188 -0.00005 -0.00181 1.00245 D28 2.92470 0.00021 -0.00392 0.00010 -0.00375 2.92095 D29 -0.30094 -0.00004 -0.00412 -0.00251 -0.00664 -0.30757 D30 -2.02249 0.00046 -0.00267 -0.00027 -0.00286 -2.02535 D31 -0.10205 0.00020 -0.00471 -0.00012 -0.00479 -0.10685 D32 2.95550 -0.00005 -0.00491 -0.00274 -0.00768 2.94781 D33 -0.01774 -0.00001 -0.00152 -0.00004 -0.00153 -0.01928 D34 3.13230 0.00002 -0.00208 0.00044 -0.00163 3.13067 D35 3.13185 -0.00009 -0.00013 -0.00148 -0.00159 3.13026 D36 -0.00129 -0.00006 -0.00069 -0.00100 -0.00168 -0.00297 D37 1.11520 -0.00002 0.00279 -0.00004 0.00286 1.11806 D38 -1.23660 -0.00017 0.00315 -0.00085 0.00233 -1.23427 D39 -1.02581 0.00002 0.00227 -0.00010 0.00223 -1.02358 D40 2.90558 -0.00013 0.00263 -0.00090 0.00169 2.90727 D41 -3.00085 0.00014 0.00262 0.00038 0.00306 -2.99780 D42 0.93054 -0.00002 0.00298 -0.00043 0.00252 0.93306 D43 -0.69956 0.00009 0.00558 -0.00049 0.00504 -0.69452 D44 -2.88688 0.00003 0.00625 -0.00137 0.00490 -2.88199 D45 1.46270 0.00014 0.00628 -0.00048 0.00577 1.46848 D46 -0.24052 0.00010 -0.00462 0.00037 -0.00436 -0.24488 D47 1.81200 -0.00046 -0.00797 -0.00201 -0.00988 1.80212 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.012329 0.001800 NO RMS Displacement 0.002998 0.001200 NO Predicted change in Energy=-6.712998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991294 -0.771415 0.646359 2 6 0 1.906027 -1.301860 0.035862 3 6 0 0.838741 -0.459135 -0.498216 4 6 0 0.973975 0.989565 -0.338409 5 6 0 2.161766 1.494113 0.350020 6 6 0 3.125482 0.663306 0.808144 7 1 0 3.791078 -1.401007 1.037076 8 1 0 1.789806 -2.379461 -0.079091 9 6 0 -0.309920 -1.025213 -0.997939 10 6 0 -0.028997 1.839708 -0.697412 11 1 0 2.238008 2.575083 0.470685 12 1 0 4.014980 1.036278 1.311775 13 16 0 -1.650811 -0.487868 0.749250 14 8 0 -1.570211 0.951042 0.596779 15 8 0 -1.228361 -1.316904 1.832558 16 1 0 -0.971948 -0.496017 -1.676549 17 1 0 -0.418986 -2.101974 -1.069929 18 1 0 -0.035248 2.883276 -0.408139 19 1 0 -0.849219 1.573782 -1.353952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353471 0.000000 3 C 2.457856 1.461001 0.000000 4 C 2.853137 2.501885 1.463748 0.000000 5 C 2.430751 2.825166 2.507005 1.462651 0.000000 6 C 1.450036 2.438313 2.862802 2.459676 1.352356 7 H 1.090276 2.136745 3.458402 3.942444 3.392407 8 H 2.134400 1.089929 2.183540 3.476085 3.914980 9 C 3.696775 2.460833 1.374623 2.478446 3.777992 10 C 4.212581 3.761842 2.465223 1.362930 2.452751 11 H 3.434726 3.915350 3.478965 2.183181 1.090353 12 H 2.181390 3.397430 3.949788 3.460203 2.137520 13 S 4.651895 3.717876 2.784756 3.202392 4.315481 14 O 4.876130 4.180242 2.998443 2.710894 3.779347 15 O 4.417025 3.612856 3.231282 3.857873 4.646794 16 H 4.602068 3.444484 2.160653 2.790016 4.229392 17 H 4.043024 2.696042 2.146544 3.468872 4.648481 18 H 4.860934 4.634765 3.455963 2.146982 2.707664 19 H 4.924503 4.218089 2.777453 2.167181 3.460620 6 7 8 9 10 6 C 0.000000 7 H 2.181014 0.000000 8 H 3.439426 2.491644 0.000000 9 C 4.232614 4.593549 2.662165 0.000000 10 C 3.688001 5.301288 4.635920 2.894305 0.000000 11 H 2.134567 4.306056 5.005062 4.648755 2.654155 12 H 1.088099 2.462915 4.307340 5.318767 4.586511 13 S 4.913415 5.525471 4.012745 2.267025 3.184450 14 O 4.709246 5.871066 4.778992 2.834968 2.200000 15 O 4.891482 5.082778 3.727299 2.990039 4.219410 16 H 4.930178 5.556005 3.704932 1.085744 2.702494 17 H 4.872082 4.759776 2.436704 1.084663 3.978406 18 H 4.049422 5.923217 5.579919 3.962271 1.082937 19 H 4.615395 6.008223 4.921164 2.678126 1.083755 11 12 13 14 15 11 H 0.000000 12 H 2.496594 0.000000 13 S 4.958041 5.894119 0.000000 14 O 4.141973 5.631416 1.449208 0.000000 15 O 5.386833 5.770728 1.428048 2.605300 0.000000 16 H 4.934175 6.012276 2.519013 2.760420 3.612954 17 H 5.595352 5.931374 2.726196 3.663897 3.113817 18 H 2.456625 4.772196 3.913336 2.664489 4.907724 19 H 3.723288 5.572741 3.052279 2.170941 4.318988 16 17 18 19 16 H 0.000000 17 H 1.803566 0.000000 18 H 3.729060 5.043603 0.000000 19 H 2.098380 3.711731 1.808835 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 2.476948 -1.232248 0.205695 2 6 0 1.367654 -1.413862 -0.548206 3 6 0 0.468499 -0.307515 -0.867644 4 6 0 0.800000 1.012996 -0.330134 5 6 0 2.001886 1.134058 0.494586 6 6 0 2.805282 0.074581 0.741420 7 1 0 3.151619 -2.057047 0.436406 8 1 0 1.105388 -2.394688 -0.944619 9 6 0 -0.715543 -0.541619 -1.525541 10 6 0 -0.045672 2.071669 -0.477208 11 1 0 2.224791 2.122841 0.896444 12 1 0 3.705392 0.163640 1.346258 13 16 0 -2.073388 -0.267601 0.269054 14 8 0 -1.777455 1.131906 0.501452 15 8 0 -1.843924 -1.401271 1.106585 16 1 0 -1.250334 0.239625 -2.057044 17 1 0 -0.973346 -1.533741 -1.880119 18 1 0 0.079702 2.994446 0.075526 19 1 0 -0.852297 2.113105 -1.199817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6622163 0.8099611 0.6812270 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7586156562 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000254 -0.000247 -0.000542 Ang= 0.07 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) = -0.513651582565E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9999 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 -0.000050173 0.000022888 -0.000032975 2 6 -0.000035438 0.000132921 -0.000010713 3 6 0.000101108 -0.000067495 0.000093383 4 6 0.000268555 -0.000087092 0.000059893 5 6 -0.000173908 -0.000044392 -0.000047581 6 6 -0.000005236 -0.000070366 0.000003497 7 1 -0.000053693 0.000004538 -0.000015953 8 1 0.000047772 0.000011474 0.000026642 9 6 0.003101764 -0.001380327 -0.003906113 10 6 0.000144133 -0.000054177 -0.000021217 11 1 0.000080719 0.000039745 0.000067289 12 1 -0.000001757 0.000019935 -0.000033525 13 16 -0.002942784 0.001592629 0.004310455 14 8 -0.000244954 -0.000225002 -0.000011760 15 8 -0.000001674 -0.000043210 -0.000282534 16 1 -0.000044694 -0.000021319 -0.000047767 17 1 -0.000020780 0.000074405 -0.000091987 18 1 -0.000066531 0.000030151 -0.000093117 19 1 -0.000102428 0.000064694 0.000034082 ------------------------------------------------------------------- Cartesian Forces: Max 0.004310455 RMS 0.001000140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004790711 RMS 0.000500950 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -8.90D-06 DEPred=-6.71D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D+00 7.5307D-02 Trust test= 1.33D+00 RLast= 2.51D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00391 0.01263 0.01432 0.01653 0.01868 Eigenvalues --- 0.02014 0.02091 0.02108 0.02126 0.02148 Eigenvalues --- 0.02254 0.03634 0.04177 0.04559 0.05597 Eigenvalues --- 0.06934 0.07446 0.09227 0.10003 0.10363 Eigenvalues --- 0.12884 0.15969 0.16001 0.16040 0.17091 Eigenvalues --- 0.17416 0.19216 0.22006 0.22507 0.23021 Eigenvalues --- 0.24234 0.28910 0.31987 0.32387 0.32644 Eigenvalues --- 0.32826 0.34913 0.34978 0.35016 0.35099 Eigenvalues --- 0.37204 0.41137 0.43280 0.44371 0.45726 Eigenvalues --- 0.55750 0.62652 0.67621 0.877401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.93135652D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13888 -0.04726 -0.13156 0.01784 0.02211 Iteration 1 RMS(Cart)= 0.00129450 RMS(Int)= 0.00002219 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00002213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002213 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55769 -0.00012 0.00008 -0.00057 -0.00049 2.55720 R2 2.74017 -0.00008 0.00026 -0.00015 0.00011 2.74028 R3 2.06032 -0.00005 -0.00006 -0.00014 -0.00020 2.06012 R4 2.76089 -0.00013 -0.00004 -0.00024 -0.00028 2.76062 R5 2.05967 -0.00002 -0.00003 -0.00006 -0.00009 2.05958 R6 2.76608 0.00005 0.00023 0.00004 0.00027 2.76635 R7 2.59766 0.00001 -0.00027 0.00016 -0.00011 2.59755 R8 2.76401 -0.00008 -0.00004 -0.00009 -0.00013 2.76388 R9 2.57556 0.00025 -0.00019 0.00021 0.00001 2.57557 R10 2.55558 -0.00004 -0.00004 -0.00031 -0.00035 2.55523 R11 2.06047 0.00005 0.00002 0.00010 0.00013 2.06059 R12 2.05621 -0.00001 0.00003 -0.00007 -0.00004 2.05617 R13 4.28406 0.00479 0.00000 0.00000 0.00000 4.28406 R14 2.05176 0.00005 0.00011 0.00004 0.00015 2.05191 R15 2.04972 -0.00007 0.00000 -0.00015 -0.00014 2.04957 R16 4.15740 0.00044 0.00000 0.00000 0.00000 4.15740 R17 2.04645 0.00000 0.00013 0.00002 0.00015 2.04660 R18 2.04800 0.00004 -0.00007 0.00006 -0.00001 2.04799 R19 2.73861 -0.00022 -0.00014 -0.00083 -0.00096 2.73764 R20 2.69862 -0.00019 -0.00021 -0.00017 -0.00038 2.69824 A1 2.10866 0.00003 -0.00011 0.00015 0.00004 2.10870 A2 2.12178 -0.00004 0.00053 -0.00033 0.00020 2.12198 A3 2.05273 0.00001 -0.00042 0.00018 -0.00024 2.05249 A4 2.12302 0.00002 -0.00002 0.00005 0.00004 2.12306 A5 2.11830 -0.00006 0.00035 -0.00039 -0.00004 2.11826 A6 2.04187 0.00004 -0.00033 0.00034 0.00001 2.04187 A7 2.05272 -0.00003 0.00016 -0.00018 -0.00002 2.05270 A8 2.10109 0.00013 0.00002 0.00026 0.00025 2.10134 A9 2.12288 -0.00009 -0.00021 -0.00009 -0.00027 2.12261 A10 2.05762 0.00002 -0.00021 0.00013 -0.00008 2.05754 A11 2.11835 0.00009 -0.00021 -0.00036 -0.00055 2.11780 A12 2.10182 -0.00010 0.00045 0.00017 0.00060 2.10242 A13 2.12496 -0.00003 0.00013 -0.00018 -0.00004 2.12492 A14 2.03852 0.00012 -0.00070 0.00076 0.00005 2.03857 A15 2.11968 -0.00008 0.00057 -0.00058 -0.00001 2.11966 A16 2.09915 0.00000 0.00002 0.00002 0.00004 2.09919 A17 2.05606 0.00002 -0.00046 0.00019 -0.00027 2.05579 A18 2.12795 -0.00002 0.00044 -0.00021 0.00023 2.12818 A19 1.68753 -0.00026 -0.00021 -0.00074 -0.00092 1.68661 A20 2.13651 -0.00001 0.00014 0.00018 0.00034 2.13685 A21 2.11409 0.00009 0.00031 0.00037 0.00066 2.11475 A22 1.57632 -0.00007 0.00045 0.00029 0.00074 1.57705 A23 1.79977 0.00030 -0.00011 0.00036 0.00024 1.80001 A24 1.96174 -0.00006 -0.00050 -0.00050 -0.00100 1.96073 A25 1.67963 0.00039 0.00072 -0.00026 0.00052 1.68015 A26 2.13527 0.00004 0.00003 0.00052 0.00054 2.13581 A27 2.16937 0.00006 0.00070 0.00031 0.00103 2.17040 A28 1.80089 -0.00042 -0.00046 0.00017 -0.00031 1.80058 A29 1.29434 0.00008 -0.00029 -0.00033 -0.00063 1.29371 A30 1.97567 -0.00010 -0.00074 -0.00080 -0.00154 1.97413 A31 1.69246 -0.00045 -0.00042 0.00091 0.00059 1.69304 A32 1.84634 -0.00006 -0.00100 -0.00181 -0.00285 1.84349 A33 2.26500 0.00030 0.00108 0.00153 0.00258 2.26758 A34 2.09662 0.00024 -0.00055 -0.00075 -0.00115 2.09546 D1 0.01396 -0.00001 0.00011 0.00019 0.00030 0.01426 D2 -3.12760 -0.00008 0.00042 0.00012 0.00054 -3.12707 D3 -3.13251 0.00003 -0.00014 -0.00004 -0.00018 -3.13269 D4 0.00912 -0.00004 0.00017 -0.00011 0.00006 0.00917 D5 0.00146 0.00006 0.00048 0.00028 0.00076 0.00222 D6 3.13504 0.00004 0.00043 0.00058 0.00101 3.13605 D7 -3.13544 0.00002 0.00072 0.00050 0.00122 -3.13423 D8 -0.00187 0.00000 0.00067 0.00081 0.00147 -0.00039 D9 -0.01122 -0.00009 -0.00042 -0.00038 -0.00079 -0.01201 D10 -3.03260 -0.00016 -0.00015 -0.00027 -0.00042 -3.03301 D11 3.13034 -0.00003 -0.00071 -0.00031 -0.00102 3.12933 D12 0.10897 -0.00009 -0.00044 -0.00020 -0.00064 0.10832 D13 -0.00584 0.00014 0.00017 0.00012 0.00029 -0.00554 D14 -3.03642 0.00015 -0.00021 0.00076 0.00054 -3.03587 D15 3.01395 0.00022 -0.00009 0.00003 -0.00005 3.01390 D16 -0.01663 0.00023 -0.00047 0.00068 0.00020 -0.01643 D17 1.84035 0.00033 -0.00015 -0.00060 -0.00077 1.83958 D18 -2.79091 0.00007 0.00027 -0.00070 -0.00042 -2.79133 D19 -0.07501 0.00011 0.00001 -0.00066 -0.00065 -0.07566 D20 -1.17611 0.00026 0.00011 -0.00048 -0.00039 -1.17650 D21 0.47582 0.00000 0.00053 -0.00058 -0.00005 0.47577 D22 -3.09147 0.00004 0.00027 -0.00054 -0.00028 -3.09175 D23 0.02115 -0.00010 0.00040 0.00033 0.00073 0.02188 D24 -3.12804 -0.00004 0.00034 -0.00004 0.00030 -3.12773 D25 3.05283 -0.00009 0.00074 -0.00034 0.00041 3.05324 D26 -0.09636 -0.00004 0.00068 -0.00071 -0.00002 -0.09638 D27 1.00245 0.00044 -0.00040 0.00071 0.00034 1.00279 D28 2.92095 0.00021 -0.00042 0.00092 0.00051 2.92146 D29 -0.30757 0.00009 -0.00048 0.00130 0.00082 -0.30675 D30 -2.02535 0.00044 -0.00075 0.00138 0.00064 -2.02471 D31 -0.10685 0.00022 -0.00077 0.00158 0.00082 -0.10603 D32 2.94781 0.00009 -0.00083 0.00197 0.00113 2.94894 D33 -0.01928 0.00000 -0.00073 -0.00054 -0.00127 -0.02054 D34 3.13067 0.00002 -0.00068 -0.00086 -0.00153 3.12914 D35 3.13026 -0.00006 -0.00067 -0.00016 -0.00082 3.12945 D36 -0.00297 -0.00004 -0.00061 -0.00047 -0.00108 -0.00406 D37 1.11806 -0.00002 0.00239 -0.00039 0.00203 1.12009 D38 -1.23427 -0.00010 0.00185 -0.00178 0.00008 -1.23419 D39 -1.02358 0.00002 0.00219 -0.00056 0.00165 -1.02193 D40 2.90727 -0.00006 0.00166 -0.00194 -0.00029 2.90698 D41 -2.99780 0.00007 0.00261 -0.00015 0.00247 -2.99532 D42 0.93306 0.00000 0.00208 -0.00154 0.00053 0.93359 D43 -0.69452 0.00009 0.00303 -0.00193 0.00108 -0.69344 D44 -2.88199 0.00004 0.00284 -0.00244 0.00040 -2.88158 D45 1.46848 0.00004 0.00359 -0.00152 0.00205 1.47052 D46 -0.24488 0.00011 -0.00309 0.00131 -0.00181 -0.24669 D47 1.80212 -0.00026 -0.00434 0.00052 -0.00380 1.79832 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008757 0.001800 NO RMS Displacement 0.001294 0.001200 NO Predicted change in Energy=-1.890568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.990695 -0.771622 0.646816 2 6 0 1.905516 -1.301887 0.036585 3 6 0 0.838763 -0.459170 -0.498169 4 6 0 0.974083 0.989664 -0.338345 5 6 0 2.161665 1.493998 0.350455 6 6 0 3.125342 0.663171 0.808080 7 1 0 3.790097 -1.401078 1.038242 8 1 0 1.788797 -2.379480 -0.077491 9 6 0 -0.309901 -1.024801 -0.998225 10 6 0 -0.029225 1.839284 -0.697664 11 1 0 2.237945 2.574996 0.471445 12 1 0 4.015476 1.035812 1.310788 13 16 0 -1.649270 -0.486984 0.749987 14 8 0 -1.570772 0.951442 0.596698 15 8 0 -1.223727 -1.317951 1.830337 16 1 0 -0.971863 -0.495574 -1.677001 17 1 0 -0.419858 -2.101354 -1.070835 18 1 0 -0.036255 2.883174 -0.409272 19 1 0 -0.850052 1.573657 -1.353557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353210 0.000000 3 C 2.457525 1.460855 0.000000 4 C 2.852963 2.501868 1.463890 0.000000 5 C 2.430669 2.825083 2.507009 1.462583 0.000000 6 C 1.450092 2.438162 2.862583 2.459432 1.352172 7 H 1.090171 2.136540 3.458052 3.942154 3.392095 8 H 2.134101 1.089882 2.183375 3.476051 3.914843 9 C 3.696511 2.460829 1.374563 2.478331 3.777820 10 C 4.212407 3.761555 2.464973 1.362935 2.453115 11 H 3.434711 3.915333 3.479084 2.183206 1.090420 12 H 2.181250 3.397110 3.949532 3.460035 2.137473 13 S 4.649832 3.716115 2.783697 3.201083 4.313599 14 O 4.876315 4.180406 2.999069 2.711467 3.779693 15 O 4.411411 3.606933 3.226966 3.854690 4.643057 16 H 4.601978 3.444681 2.160865 2.790096 4.229417 17 H 4.043561 2.696830 2.146821 3.469006 4.648750 18 H 4.861614 4.635083 3.456128 2.147369 2.708846 19 H 4.924750 4.218341 2.777799 2.167757 3.461277 6 7 8 9 10 6 C 0.000000 7 H 2.180825 0.000000 8 H 3.439232 2.491452 0.000000 9 C 4.232361 4.593339 2.662224 0.000000 10 C 3.688062 5.300994 4.635492 2.893459 0.000000 11 H 2.134449 4.305764 5.004987 4.648655 2.654835 12 H 1.088078 2.462419 4.306929 5.318510 4.586835 13 S 4.911532 5.523167 4.010805 2.267025 3.183042 14 O 4.709699 5.870965 4.778731 2.835333 2.200000 15 O 4.887152 5.076687 3.720477 2.986934 4.217316 16 H 4.930051 5.555965 3.705237 1.085824 2.701709 17 H 4.872511 4.760495 2.437671 1.084586 3.977496 18 H 4.050439 5.923773 5.580002 3.961568 1.083017 19 H 4.615779 6.008388 4.921296 2.677687 1.083748 11 12 13 14 15 11 H 0.000000 12 H 2.496638 0.000000 13 S 4.956183 5.892601 0.000000 14 O 4.142214 5.632336 1.448699 0.000000 15 O 5.383753 5.767094 1.427848 2.606233 0.000000 16 H 4.934277 6.012119 2.519766 2.760843 3.611254 17 H 5.595605 5.931789 2.726359 3.663991 3.110743 18 H 2.458175 4.773665 3.911989 2.664264 4.906668 19 H 3.724116 5.573273 3.051210 2.170272 4.317199 16 17 18 19 16 H 0.000000 17 H 1.802963 0.000000 18 H 3.728060 5.042850 0.000000 19 H 2.097896 3.710889 1.807975 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 2.476416 -1.231347 0.205155 2 6 0 1.367076 -1.413296 -0.548129 3 6 0 0.467886 -0.307244 -0.867818 4 6 0 0.799043 1.013469 -0.330208 5 6 0 2.000859 1.134726 0.494464 6 6 0 2.804806 0.075704 0.740453 7 1 0 3.151130 -2.055854 0.436286 8 1 0 1.104596 -2.394338 -0.943735 9 6 0 -0.716163 -0.541309 -1.525592 10 6 0 -0.047545 2.071404 -0.477362 11 1 0 2.223451 2.123505 0.896685 12 1 0 3.705694 0.164933 1.344071 13 16 0 -2.072092 -0.268157 0.270583 14 8 0 -1.778825 1.131533 0.502082 15 8 0 -1.838893 -1.403378 1.104634 16 1 0 -1.251391 0.239812 -2.056999 17 1 0 -0.974427 -1.533014 -1.880766 18 1 0 0.076902 2.994832 0.074651 19 1 0 -0.854999 2.112763 -1.199039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6622278 0.8107241 0.6816687 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7989754739 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 -0.000190 -0.000277 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.513864219624E-02 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9999 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 0.000161189 0.000163876 0.000105128 2 6 -0.000183277 -0.000038169 -0.000111548 3 6 0.000018974 0.000059122 0.000051117 4 6 0.000076852 -0.000129116 0.000015415 5 6 -0.000267102 0.000158174 -0.000158538 6 6 0.000150475 -0.000190179 0.000059175 7 1 -0.000004682 -0.000041142 -0.000007606 8 1 0.000037044 -0.000036921 0.000008565 9 6 0.003052699 -0.001367137 -0.004040560 10 6 0.000171965 0.000104585 0.000008487 11 1 0.000069905 0.000018273 0.000052038 12 1 -0.000009799 0.000041109 0.000005495 13 16 -0.003056832 0.001239187 0.004178881 14 8 -0.000177047 0.000036985 0.000053094 15 8 -0.000014510 -0.000023608 -0.000111916 16 1 -0.000018206 0.000008759 -0.000004095 17 1 0.000024687 0.000028300 -0.000042583 18 1 0.000010718 -0.000011331 -0.000055645 19 1 -0.000043053 -0.000020767 -0.000004904 ------------------------------------------------------------------- Cartesian Forces: Max 0.004178881 RMS 0.000993792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004861586 RMS 0.000505886 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -2.13D-06 DEPred=-1.89D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.12D-03 DXNew= 5.0454D+00 2.7347D-02 Trust test= 1.12D+00 RLast= 9.12D-03 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00407 0.01227 0.01422 0.01661 0.01935 Eigenvalues --- 0.01998 0.02097 0.02103 0.02127 0.02147 Eigenvalues --- 0.02231 0.03632 0.04204 0.04481 0.04954 Eigenvalues --- 0.06521 0.07442 0.09294 0.10011 0.10251 Eigenvalues --- 0.12888 0.15978 0.16001 0.16044 0.16663 Eigenvalues --- 0.17043 0.19241 0.22007 0.22532 0.22975 Eigenvalues --- 0.23981 0.30719 0.31905 0.32376 0.32618 Eigenvalues --- 0.32805 0.34856 0.34940 0.35003 0.35149 Eigenvalues --- 0.36962 0.41188 0.43433 0.44586 0.45740 Eigenvalues --- 0.60910 0.63333 0.67611 0.872041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.19362887D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09785 -0.01566 -0.10800 -0.00613 0.03194 Iteration 1 RMS(Cart)= 0.00041989 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000288 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55720 0.00020 0.00005 0.00031 0.00036 2.55756 R2 2.74028 -0.00005 0.00000 -0.00012 -0.00012 2.74015 R3 2.06012 0.00002 -0.00005 0.00005 0.00000 2.06013 R4 2.76062 0.00001 -0.00012 0.00000 -0.00012 2.76049 R5 2.05958 0.00003 -0.00001 0.00008 0.00006 2.05964 R6 2.76635 0.00005 0.00001 -0.00008 -0.00008 2.76628 R7 2.59755 0.00003 0.00005 0.00006 0.00011 2.59766 R8 2.76388 -0.00004 -0.00017 -0.00009 -0.00026 2.76362 R9 2.57557 0.00012 -0.00001 0.00002 0.00000 2.57558 R10 2.55523 0.00018 0.00003 0.00032 0.00035 2.55559 R11 2.06059 0.00003 0.00007 0.00003 0.00010 2.06069 R12 2.05617 0.00001 0.00001 0.00001 0.00002 2.05619 R13 4.28406 0.00486 0.00000 0.00000 0.00000 4.28406 R14 2.05191 0.00002 0.00011 0.00000 0.00011 2.05202 R15 2.04957 -0.00003 -0.00011 -0.00004 -0.00014 2.04943 R16 4.15740 0.00049 0.00000 0.00000 0.00000 4.15740 R17 2.04660 -0.00003 0.00001 -0.00007 -0.00006 2.04655 R18 2.04799 0.00004 0.00005 0.00008 0.00014 2.04812 R19 2.73764 0.00007 -0.00004 0.00012 0.00009 2.73773 R20 2.69824 -0.00008 -0.00016 -0.00002 -0.00018 2.69807 A1 2.10870 0.00000 -0.00003 0.00002 -0.00001 2.10869 A2 2.12198 -0.00004 0.00010 -0.00026 -0.00016 2.12182 A3 2.05249 0.00004 -0.00007 0.00024 0.00017 2.05266 A4 2.12306 0.00000 0.00000 -0.00001 0.00000 2.12306 A5 2.11826 -0.00004 0.00000 -0.00024 -0.00025 2.11801 A6 2.04187 0.00004 0.00000 0.00025 0.00025 2.04212 A7 2.05270 -0.00002 -0.00001 -0.00008 -0.00009 2.05261 A8 2.10134 0.00010 0.00009 0.00011 0.00020 2.10155 A9 2.12261 -0.00007 -0.00008 0.00002 -0.00005 2.12256 A10 2.05754 0.00005 0.00004 0.00021 0.00025 2.05779 A11 2.11780 0.00015 -0.00002 -0.00003 -0.00006 2.11775 A12 2.10242 -0.00020 0.00001 -0.00017 -0.00016 2.10225 A13 2.12492 -0.00001 -0.00001 -0.00010 -0.00011 2.12481 A14 2.03857 0.00009 0.00003 0.00050 0.00054 2.03911 A15 2.11966 -0.00008 -0.00002 -0.00040 -0.00043 2.11924 A16 2.09919 -0.00002 -0.00001 -0.00003 -0.00004 2.09914 A17 2.05579 0.00005 -0.00006 0.00026 0.00020 2.05599 A18 2.12818 -0.00003 0.00007 -0.00023 -0.00016 2.12802 A19 1.68661 -0.00023 -0.00014 -0.00008 -0.00023 1.68638 A20 2.13685 -0.00004 0.00003 -0.00007 -0.00004 2.13681 A21 2.11475 0.00007 0.00022 -0.00003 0.00019 2.11494 A22 1.57705 -0.00009 -0.00005 0.00012 0.00007 1.57712 A23 1.80001 0.00028 0.00038 0.00027 0.00065 1.80066 A24 1.96073 -0.00001 -0.00032 -0.00002 -0.00034 1.96039 A25 1.68015 0.00039 0.00035 0.00002 0.00037 1.68052 A26 2.13581 0.00001 0.00018 0.00017 0.00034 2.13616 A27 2.17040 -0.00002 0.00027 -0.00015 0.00013 2.17053 A28 1.80058 -0.00039 0.00026 0.00019 0.00045 1.80103 A29 1.29371 0.00008 -0.00059 0.00019 -0.00041 1.29330 A30 1.97413 0.00000 -0.00046 -0.00006 -0.00052 1.97361 A31 1.69304 -0.00052 -0.00031 0.00065 0.00035 1.69340 A32 1.84349 0.00010 -0.00017 -0.00097 -0.00114 1.84235 A33 2.26758 0.00018 0.00069 0.00052 0.00121 2.26879 A34 2.09546 0.00027 -0.00012 -0.00049 -0.00059 2.09487 D1 0.01426 -0.00002 0.00003 -0.00023 -0.00020 0.01407 D2 -3.12707 -0.00008 0.00006 -0.00023 -0.00017 -3.12724 D3 -3.13269 0.00003 -0.00009 -0.00006 -0.00016 -3.13284 D4 0.00917 -0.00003 -0.00006 -0.00007 -0.00013 0.00904 D5 0.00222 0.00005 -0.00001 0.00013 0.00012 0.00234 D6 3.13605 0.00002 -0.00005 0.00018 0.00013 3.13618 D7 -3.13423 0.00001 0.00011 -0.00003 0.00008 -3.13414 D8 -0.00039 -0.00002 0.00007 0.00002 0.00009 -0.00030 D9 -0.01201 -0.00008 0.00018 0.00001 0.00019 -0.01182 D10 -3.03301 -0.00014 0.00008 -0.00043 -0.00035 -3.03336 D11 3.12933 -0.00002 0.00015 0.00002 0.00016 3.12949 D12 0.10832 -0.00008 0.00005 -0.00042 -0.00037 0.10795 D13 -0.00554 0.00013 -0.00040 0.00029 -0.00011 -0.00565 D14 -3.03587 0.00013 -0.00063 0.00021 -0.00042 -3.03629 D15 3.01390 0.00021 -0.00029 0.00074 0.00045 3.01435 D16 -0.01643 0.00021 -0.00052 0.00066 0.00014 -0.01629 D17 1.83958 0.00032 0.00026 0.00029 0.00055 1.84013 D18 -2.79133 0.00006 0.00012 0.00036 0.00048 -2.79085 D19 -0.07566 0.00011 -0.00018 0.00003 -0.00015 -0.07582 D20 -1.17650 0.00025 0.00016 -0.00016 -0.00001 -1.17651 D21 0.47577 -0.00001 0.00001 -0.00009 -0.00008 0.47569 D22 -3.09175 0.00004 -0.00029 -0.00042 -0.00071 -3.09246 D23 0.02188 -0.00011 0.00044 -0.00040 0.00004 0.02192 D24 -3.12773 -0.00004 0.00058 -0.00029 0.00029 -3.12744 D25 3.05324 -0.00008 0.00067 -0.00031 0.00036 3.05359 D26 -0.09638 -0.00002 0.00081 -0.00020 0.00061 -0.09577 D27 1.00279 0.00042 -0.00019 0.00020 0.00001 1.00279 D28 2.92146 0.00022 0.00044 0.00051 0.00095 2.92241 D29 -0.30675 0.00006 0.00031 -0.00005 0.00026 -0.30649 D30 -2.02471 0.00040 -0.00044 0.00010 -0.00034 -2.02505 D31 -0.10603 0.00020 0.00020 0.00041 0.00061 -0.10543 D32 2.94894 0.00004 0.00006 -0.00015 -0.00009 2.94885 D33 -0.02054 0.00002 -0.00023 0.00019 -0.00004 -0.02058 D34 3.12914 0.00004 -0.00019 0.00014 -0.00005 3.12909 D35 3.12945 -0.00005 -0.00038 0.00007 -0.00031 3.12914 D36 -0.00406 -0.00003 -0.00034 0.00002 -0.00032 -0.00438 D37 1.12009 -0.00009 0.00154 -0.00098 0.00056 1.12065 D38 -1.23419 -0.00007 0.00099 -0.00146 -0.00047 -1.23466 D39 -1.02193 -0.00002 0.00153 -0.00092 0.00062 -1.02131 D40 2.90698 0.00000 0.00098 -0.00140 -0.00042 2.90656 D41 -2.99532 -0.00001 0.00184 -0.00096 0.00088 -2.99444 D42 0.93359 0.00000 0.00129 -0.00144 -0.00015 0.93343 D43 -0.69344 0.00013 0.00209 -0.00155 0.00054 -0.69291 D44 -2.88158 0.00009 0.00168 -0.00179 -0.00010 -2.88169 D45 1.47052 0.00000 0.00232 -0.00171 0.00060 1.47112 D46 -0.24669 0.00011 -0.00213 0.00151 -0.00063 -0.24732 D47 1.79832 -0.00017 -0.00229 0.00107 -0.00121 1.79711 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001856 0.001800 NO RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-5.107352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.990900 -0.771561 0.646889 2 6 0 1.905490 -1.301964 0.036762 3 6 0 0.838591 -0.459347 -0.497685 4 6 0 0.974034 0.989444 -0.337945 5 6 0 2.161565 1.494018 0.350470 6 6 0 3.125542 0.663184 0.808000 7 1 0 3.790290 -1.401116 1.038179 8 1 0 1.789073 -2.379634 -0.077222 9 6 0 -0.310098 -1.024844 -0.997993 10 6 0 -0.029200 1.839082 -0.697432 11 1 0 2.238083 2.575012 0.471809 12 1 0 4.015731 1.036094 1.310427 13 16 0 -1.649382 -0.486497 0.750121 14 8 0 -1.571456 0.951981 0.596593 15 8 0 -1.223401 -1.318530 1.829355 16 1 0 -0.971864 -0.495456 -1.676932 17 1 0 -0.420137 -2.101268 -1.071249 18 1 0 -0.036100 2.883217 -0.410044 19 1 0 -0.850207 1.573481 -1.353229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353402 0.000000 3 C 2.457633 1.460791 0.000000 4 C 2.852855 2.501712 1.463850 0.000000 5 C 2.430742 2.825155 2.507042 1.462443 0.000000 6 C 1.450027 2.438266 2.862697 2.459394 1.352357 7 H 1.090171 2.136618 3.458083 3.942054 3.392269 8 H 2.134156 1.089916 2.183508 3.476053 3.914952 9 C 3.696806 2.460964 1.374621 2.478309 3.777848 10 C 4.212322 3.761414 2.464901 1.362937 2.452880 11 H 3.434667 3.915460 3.479344 2.183472 1.090471 12 H 2.181325 3.397331 3.949663 3.459946 2.137556 13 S 4.650175 3.716313 2.783481 3.200719 4.313407 14 O 4.877316 4.181248 2.999603 2.711878 3.780189 15 O 4.411092 3.606054 3.225697 3.853914 4.642793 16 H 4.602160 3.444760 2.160943 2.790042 4.229272 17 H 4.044167 2.697242 2.146922 3.468998 4.648930 18 H 4.861814 4.635208 3.456227 2.147545 2.708872 19 H 4.924815 4.218309 2.777839 2.167893 3.461167 6 7 8 9 10 6 C 0.000000 7 H 2.180873 0.000000 8 H 3.439259 2.491282 0.000000 9 C 4.232573 4.593557 2.662667 0.000000 10 C 3.688016 5.300919 4.635552 2.893322 0.000000 11 H 2.134407 4.305778 5.005153 4.648926 2.655051 12 H 1.088087 2.462710 4.307061 5.318747 4.586694 13 S 4.911723 5.523544 4.011413 2.267025 3.182565 14 O 4.710614 5.872001 4.779837 2.835766 2.200000 15 O 4.887091 5.076404 3.719674 2.985678 4.216786 16 H 4.930119 5.556092 3.705668 1.085884 2.701500 17 H 4.872947 4.761050 2.438480 1.084511 3.977302 18 H 4.050698 5.924030 5.580289 3.961528 1.082986 19 H 4.615857 6.008434 4.921495 2.677537 1.083820 11 12 13 14 15 11 H 0.000000 12 H 2.496314 0.000000 13 S 4.956076 5.892855 0.000000 14 O 4.142751 5.633231 1.448746 0.000000 15 O 5.383723 5.767326 1.427755 2.606927 0.000000 16 H 4.934433 6.012160 2.519860 2.761069 3.610370 17 H 5.595959 5.932314 2.726888 3.664637 3.109890 18 H 2.458569 4.773806 3.911987 2.664641 4.907064 19 H 3.724429 5.573259 3.050618 2.169854 4.316462 16 17 18 19 16 H 0.000000 17 H 1.802745 0.000000 18 H 3.727747 5.042794 0.000000 19 H 2.097638 3.710561 1.807700 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 2.476920 -1.230859 0.205350 2 6 0 1.367308 -1.413333 -0.547752 3 6 0 0.467706 -0.307685 -0.867390 4 6 0 0.798770 1.013189 -0.330225 5 6 0 2.000629 1.135219 0.494021 6 6 0 2.805096 0.076384 0.740135 7 1 0 3.151792 -2.055237 0.436482 8 1 0 1.105269 -2.394668 -0.943016 9 6 0 -0.716334 -0.541944 -1.525230 10 6 0 -0.047945 2.070974 -0.477744 11 1 0 2.223273 2.124012 0.896319 12 1 0 3.706121 0.166257 1.343467 13 16 0 -2.072023 -0.268082 0.271018 14 8 0 -1.779549 1.131922 0.501913 15 8 0 -1.838198 -1.403848 1.103993 16 1 0 -1.251522 0.239104 -2.056907 17 1 0 -0.974455 -1.533488 -1.880727 18 1 0 0.076592 2.995035 0.073128 19 1 0 -0.855638 2.112025 -1.199278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6624157 0.8107386 0.6816115 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7979824686 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 -0.000028 -0.000082 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) = -0.513925101330E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9999 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 0.000005662 0.000086695 0.000008580 2 6 -0.000023436 0.000002919 -0.000002056 3 6 0.000010304 0.000020802 0.000004625 4 6 0.000010301 -0.000069232 -0.000009916 5 6 -0.000047920 0.000054004 -0.000021670 6 6 0.000023354 -0.000080180 0.000001320 7 1 -0.000005410 -0.000030707 -0.000011119 8 1 0.000020224 -0.000009889 0.000006720 9 6 0.003079624 -0.001288744 -0.004068505 10 6 0.000107443 0.000125476 -0.000071083 11 1 0.000036854 -0.000009293 0.000018883 12 1 -0.000017638 0.000026589 0.000002664 13 16 -0.003092877 0.001276372 0.004069927 14 8 -0.000126334 -0.000062164 0.000096521 15 8 -0.000009539 -0.000001058 -0.000037981 16 1 -0.000006387 0.000009148 0.000022146 17 1 0.000026447 -0.000003395 -0.000004788 18 1 0.000025835 -0.000011401 -0.000011748 19 1 -0.000016509 -0.000035943 0.000007481 ------------------------------------------------------------------- Cartesian Forces: Max 0.004069927 RMS 0.000987241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004854732 RMS 0.000503629 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -6.09D-07 DEPred=-5.11D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.84D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00429 0.01262 0.01455 0.01660 0.01924 Eigenvalues --- 0.01980 0.02096 0.02116 0.02127 0.02152 Eigenvalues --- 0.02260 0.03378 0.04223 0.04513 0.04899 Eigenvalues --- 0.06541 0.07437 0.09254 0.09776 0.10233 Eigenvalues --- 0.12473 0.14219 0.15998 0.16004 0.16109 Eigenvalues --- 0.17083 0.19236 0.22005 0.22399 0.22936 Eigenvalues --- 0.23751 0.30926 0.31875 0.32375 0.32736 Eigenvalues --- 0.32873 0.34917 0.34957 0.35070 0.35140 Eigenvalues --- 0.37184 0.41208 0.43221 0.45072 0.45812 Eigenvalues --- 0.62825 0.63396 0.67659 0.869331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.77664290D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37178 -0.32305 -0.13774 0.08686 0.00215 Iteration 1 RMS(Cart)= 0.00040097 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55756 0.00000 0.00011 -0.00006 0.00004 2.55760 R2 2.74015 -0.00005 -0.00005 -0.00011 -0.00017 2.73998 R3 2.06013 0.00001 0.00001 0.00002 0.00003 2.06016 R4 2.76049 0.00000 -0.00002 -0.00006 -0.00007 2.76042 R5 2.05964 0.00001 0.00003 -0.00001 0.00002 2.05967 R6 2.76628 0.00006 -0.00002 0.00000 -0.00002 2.76625 R7 2.59766 -0.00003 -0.00001 0.00005 0.00003 2.59769 R8 2.76362 0.00001 -0.00001 -0.00003 -0.00004 2.76358 R9 2.57558 0.00012 -0.00001 0.00002 0.00002 2.57560 R10 2.55559 0.00001 0.00014 -0.00007 0.00007 2.55565 R11 2.06069 0.00000 0.00004 -0.00005 -0.00001 2.06069 R12 2.05619 0.00000 0.00000 -0.00001 -0.00001 2.05617 R13 4.28406 0.00485 0.00000 0.00000 0.00000 4.28406 R14 2.05202 -0.00001 0.00003 -0.00003 0.00000 2.05202 R15 2.04943 0.00000 -0.00007 0.00003 -0.00003 2.04940 R16 4.15740 0.00049 0.00000 0.00000 0.00000 4.15740 R17 2.04655 -0.00001 -0.00005 -0.00002 -0.00007 2.04648 R18 2.04812 0.00002 0.00008 0.00001 0.00009 2.04821 R19 2.73773 -0.00001 -0.00007 0.00001 -0.00007 2.73767 R20 2.69807 -0.00003 -0.00008 0.00000 -0.00008 2.69799 A1 2.10869 0.00002 0.00003 0.00003 0.00006 2.10875 A2 2.12182 -0.00004 -0.00018 -0.00013 -0.00030 2.12152 A3 2.05266 0.00002 0.00015 0.00010 0.00025 2.05290 A4 2.12306 0.00001 0.00000 0.00001 0.00001 2.12307 A5 2.11801 -0.00003 -0.00017 -0.00005 -0.00022 2.11779 A6 2.04212 0.00002 0.00017 0.00004 0.00020 2.04232 A7 2.05261 -0.00002 -0.00005 -0.00004 -0.00009 2.05252 A8 2.10155 0.00008 0.00011 -0.00007 0.00004 2.10159 A9 2.12256 -0.00005 -0.00002 0.00009 0.00007 2.12262 A10 2.05779 0.00000 0.00011 0.00001 0.00011 2.05790 A11 2.11775 0.00015 -0.00005 0.00007 0.00003 2.11777 A12 2.10225 -0.00015 -0.00006 -0.00009 -0.00014 2.10211 A13 2.12481 0.00000 -0.00007 -0.00001 -0.00008 2.12474 A14 2.03911 0.00004 0.00037 0.00008 0.00045 2.03956 A15 2.11924 -0.00004 -0.00030 -0.00007 -0.00037 2.11887 A16 2.09914 0.00000 -0.00002 0.00000 -0.00002 2.09913 A17 2.05599 0.00003 0.00017 0.00011 0.00028 2.05627 A18 2.12802 -0.00003 -0.00015 -0.00011 -0.00026 2.12776 A19 1.68638 -0.00022 -0.00012 0.00006 -0.00006 1.68632 A20 2.13681 -0.00003 -0.00002 0.00003 0.00001 2.13682 A21 2.11494 0.00006 0.00004 -0.00014 -0.00010 2.11485 A22 1.57712 -0.00010 -0.00023 -0.00007 -0.00030 1.57682 A23 1.80066 0.00027 0.00042 0.00000 0.00042 1.80108 A24 1.96039 0.00000 -0.00005 0.00012 0.00006 1.96046 A25 1.68052 0.00036 -0.00010 0.00000 -0.00009 1.68043 A26 2.13616 0.00000 0.00015 -0.00009 0.00007 2.13622 A27 2.17053 -0.00003 -0.00005 -0.00008 -0.00013 2.17040 A28 1.80103 -0.00039 0.00046 0.00000 0.00046 1.80150 A29 1.29330 0.00009 -0.00042 0.00005 -0.00036 1.29294 A30 1.97361 0.00003 -0.00010 0.00016 0.00006 1.97367 A31 1.69340 -0.00054 0.00003 0.00035 0.00038 1.69378 A32 1.84235 0.00016 -0.00004 -0.00038 -0.00042 1.84193 A33 2.26879 0.00013 0.00038 0.00011 0.00050 2.26929 A34 2.09487 0.00032 -0.00006 -0.00014 -0.00020 2.09467 D1 0.01407 -0.00001 -0.00005 0.00010 0.00005 0.01412 D2 -3.12724 -0.00007 -0.00013 0.00007 -0.00006 -3.12730 D3 -3.13284 0.00003 0.00002 0.00004 0.00006 -3.13278 D4 0.00904 -0.00003 -0.00006 0.00001 -0.00005 0.00899 D5 0.00234 0.00005 -0.00013 -0.00002 -0.00015 0.00219 D6 3.13618 0.00002 -0.00012 -0.00014 -0.00026 3.13592 D7 -3.13414 0.00001 -0.00020 0.00004 -0.00015 -3.13430 D8 -0.00030 -0.00002 -0.00019 -0.00008 -0.00027 -0.00057 D9 -0.01182 -0.00008 0.00028 -0.00024 0.00004 -0.01178 D10 -3.03336 -0.00014 -0.00001 -0.00010 -0.00010 -3.03346 D11 3.12949 -0.00002 0.00036 -0.00021 0.00015 3.12964 D12 0.10795 -0.00008 0.00007 -0.00007 0.00000 0.10796 D13 -0.00565 0.00014 -0.00034 0.00029 -0.00004 -0.00570 D14 -3.03629 0.00014 -0.00035 0.00037 0.00002 -3.03627 D15 3.01435 0.00020 -0.00003 0.00013 0.00010 3.01445 D16 -0.01629 0.00020 -0.00005 0.00021 0.00016 -0.01613 D17 1.84013 0.00032 0.00023 -0.00002 0.00021 1.84035 D18 -2.79085 0.00005 -0.00012 -0.00006 -0.00018 -2.79103 D19 -0.07582 0.00012 -0.00021 -0.00001 -0.00023 -0.07604 D20 -1.17651 0.00026 -0.00007 0.00014 0.00008 -1.17643 D21 0.47569 -0.00001 -0.00042 0.00010 -0.00032 0.47537 D22 -3.09246 0.00006 -0.00051 0.00015 -0.00036 -3.09282 D23 0.02192 -0.00010 0.00017 -0.00022 -0.00005 0.02187 D24 -3.12744 -0.00005 0.00024 -0.00012 0.00012 -3.12732 D25 3.05359 -0.00009 0.00019 -0.00029 -0.00010 3.05349 D26 -0.09577 -0.00003 0.00026 -0.00019 0.00007 -0.09570 D27 1.00279 0.00041 0.00017 0.00002 0.00019 1.00298 D28 2.92241 0.00019 0.00073 -0.00001 0.00072 2.92313 D29 -0.30649 0.00006 0.00074 -0.00005 0.00068 -0.30581 D30 -2.02505 0.00041 0.00015 0.00009 0.00024 -2.02481 D31 -0.10543 0.00019 0.00070 0.00007 0.00077 -0.10466 D32 2.94885 0.00005 0.00071 0.00002 0.00073 2.94959 D33 -0.02058 0.00001 0.00007 0.00008 0.00014 -0.02044 D34 3.12909 0.00004 0.00006 0.00021 0.00026 3.12935 D35 3.12914 -0.00005 -0.00001 -0.00003 -0.00004 3.12910 D36 -0.00438 -0.00002 -0.00002 0.00010 0.00008 -0.00430 D37 1.12065 -0.00010 0.00007 -0.00068 -0.00061 1.12004 D38 -1.23466 -0.00004 -0.00036 -0.00082 -0.00118 -1.23584 D39 -1.02131 -0.00004 0.00013 -0.00070 -0.00057 -1.02189 D40 2.90656 0.00003 -0.00030 -0.00084 -0.00115 2.90541 D41 -2.99444 -0.00004 0.00020 -0.00081 -0.00061 -2.99505 D42 0.93343 0.00002 -0.00023 -0.00095 -0.00118 0.93225 D43 -0.69291 0.00013 -0.00015 -0.00066 -0.00081 -0.69372 D44 -2.88169 0.00012 -0.00042 -0.00057 -0.00099 -2.88268 D45 1.47112 0.00000 -0.00015 -0.00075 -0.00090 1.47022 D46 -0.24732 0.00012 0.00003 0.00078 0.00081 -0.24651 D47 1.79711 -0.00013 0.00022 0.00066 0.00088 1.79799 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001624 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-1.302074D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3534 -DE/DX = 0.0 ! ! R2 R(1,6) 1.45 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4608 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4639 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.3746 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4624 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3629 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3524 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0881 -DE/DX = 0.0 ! ! R13 R(9,13) 2.267 -DE/DX = 0.0049 ! ! R14 R(9,16) 1.0859 -DE/DX = 0.0 ! ! R15 R(9,17) 1.0845 -DE/DX = 0.0 ! ! R16 R(10,14) 2.2 -DE/DX = 0.0005 ! ! R17 R(10,18) 1.083 -DE/DX = 0.0 ! ! R18 R(10,19) 1.0838 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4487 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4278 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8192 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5715 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6086 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6421 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3529 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.005 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6059 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4097 -DE/DX = 0.0001 ! ! A9 A(4,3,9) 121.6135 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 117.9027 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.338 -DE/DX = 0.0002 ! ! A12 A(5,4,10) 120.4503 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 121.7428 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.8324 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.4233 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.272 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.7996 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.9268 -DE/DX = 0.0 ! ! A19 A(3,9,13) 96.6225 -DE/DX = -0.0002 ! ! A20 A(3,9,16) 122.4299 -DE/DX = 0.0 ! ! A21 A(3,9,17) 121.1773 -DE/DX = 0.0001 ! ! A22 A(13,9,16) 90.3625 -DE/DX = -0.0001 ! ! A23 A(13,9,17) 103.1701 -DE/DX = 0.0003 ! ! A24 A(16,9,17) 112.3222 -DE/DX = 0.0 ! ! A25 A(4,10,14) 96.2867 -DE/DX = 0.0004 ! ! A26 A(4,10,18) 122.3928 -DE/DX = 0.0 ! ! A27 A(4,10,19) 124.362 -DE/DX = 0.0 ! ! A28 A(14,10,18) 103.1917 -DE/DX = -0.0004 ! ! A29 A(14,10,19) 74.1007 -DE/DX = 0.0001 ! ! A30 A(18,10,19) 113.0797 -DE/DX = 0.0 ! ! A31 A(9,13,14) 97.0244 -DE/DX = -0.0005 ! ! A32 A(9,13,15) 105.5589 -DE/DX = 0.0002 ! ! A33 A(14,13,15) 129.9921 -DE/DX = 0.0001 ! ! A34 A(10,14,13) 120.0271 -DE/DX = 0.0003 ! ! D1 D(6,1,2,3) 0.8059 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.1775 -DE/DX = -0.0001 ! ! D3 D(7,1,2,3) -179.4987 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.518 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1339 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.6897 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.5732 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0174 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.6775 -DE/DX = -0.0001 ! ! D10 D(1,2,3,9) -173.7988 -DE/DX = -0.0001 ! ! D11 D(8,2,3,4) 179.3065 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 6.1852 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) -0.3238 -DE/DX = 0.0001 ! ! D14 D(2,3,4,10) -173.9668 -DE/DX = 0.0001 ! ! D15 D(9,3,4,5) 172.7096 -DE/DX = 0.0002 ! ! D16 D(9,3,4,10) -0.9333 -DE/DX = 0.0002 ! ! D17 D(2,3,9,13) 105.4319 -DE/DX = 0.0003 ! ! D18 D(2,3,9,16) -159.9041 -DE/DX = 0.0 ! ! D19 D(2,3,9,17) -4.3441 -DE/DX = 0.0001 ! ! D20 D(4,3,9,13) -67.4089 -DE/DX = 0.0003 ! ! D21 D(4,3,9,16) 27.2551 -DE/DX = 0.0 ! ! D22 D(4,3,9,17) -177.1849 -DE/DX = 0.0001 ! ! D23 D(3,4,5,6) 1.2562 -DE/DX = -0.0001 ! ! D24 D(3,4,5,11) -179.1891 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 174.958 -DE/DX = -0.0001 ! ! D26 D(10,4,5,11) -5.4873 -DE/DX = 0.0 ! ! D27 D(3,4,10,14) 57.4557 -DE/DX = 0.0004 ! ! D28 D(3,4,10,18) 167.442 -DE/DX = 0.0002 ! ! D29 D(3,4,10,19) -17.5606 -DE/DX = 0.0001 ! ! D30 D(5,4,10,14) -116.0267 -DE/DX = 0.0004 ! ! D31 D(5,4,10,18) -6.0405 -DE/DX = 0.0002 ! ! D32 D(5,4,10,19) 168.9569 -DE/DX = 0.0001 ! ! D33 D(4,5,6,1) -1.1793 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.2837 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.2864 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.2507 -DE/DX = 0.0 ! ! D37 D(3,9,13,14) 64.2085 -DE/DX = -0.0001 ! ! D38 D(3,9,13,15) -70.7409 -DE/DX = 0.0 ! ! D39 D(16,9,13,14) -58.517 -DE/DX = 0.0 ! ! D40 D(16,9,13,15) 166.5336 -DE/DX = 0.0 ! ! D41 D(17,9,13,14) -171.5688 -DE/DX = 0.0 ! ! D42 D(17,9,13,15) 53.4818 -DE/DX = 0.0 ! ! D43 D(4,10,14,13) -39.7006 -DE/DX = 0.0001 ! ! D44 D(18,10,14,13) -165.1085 -DE/DX = 0.0001 ! ! D45 D(19,10,14,13) 84.2889 -DE/DX = 0.0 ! ! D46 D(9,13,14,10) -14.1703 -DE/DX = 0.0001 ! ! D47 D(15,13,14,10) 102.9666 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.990900 -0.771561 0.646889 2 6 0 1.905490 -1.301964 0.036762 3 6 0 0.838591 -0.459347 -0.497685 4 6 0 0.974034 0.989444 -0.337945 5 6 0 2.161565 1.494018 0.350470 6 6 0 3.125542 0.663184 0.808000 7 1 0 3.790290 -1.401116 1.038179 8 1 0 1.789073 -2.379634 -0.077222 9 6 0 -0.310098 -1.024844 -0.997993 10 6 0 -0.029200 1.839082 -0.697432 11 1 0 2.238083 2.575012 0.471809 12 1 0 4.015731 1.036094 1.310427 13 16 0 -1.649382 -0.486497 0.750121 14 8 0 -1.571456 0.951981 0.596593 15 8 0 -1.223401 -1.318530 1.829355 16 1 0 -0.971864 -0.495456 -1.676932 17 1 0 -0.420137 -2.101268 -1.071249 18 1 0 -0.036100 2.883217 -0.410044 19 1 0 -0.850207 1.573481 -1.353229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353402 0.000000 3 C 2.457633 1.460791 0.000000 4 C 2.852855 2.501712 1.463850 0.000000 5 C 2.430742 2.825155 2.507042 1.462443 0.000000 6 C 1.450027 2.438266 2.862697 2.459394 1.352357 7 H 1.090171 2.136618 3.458083 3.942054 3.392269 8 H 2.134156 1.089916 2.183508 3.476053 3.914952 9 C 3.696806 2.460964 1.374621 2.478309 3.777848 10 C 4.212322 3.761414 2.464901 1.362937 2.452880 11 H 3.434667 3.915460 3.479344 2.183472 1.090471 12 H 2.181325 3.397331 3.949663 3.459946 2.137556 13 S 4.650175 3.716313 2.783481 3.200719 4.313407 14 O 4.877316 4.181248 2.999603 2.711878 3.780189 15 O 4.411092 3.606054 3.225697 3.853914 4.642793 16 H 4.602160 3.444760 2.160943 2.790042 4.229272 17 H 4.044167 2.697242 2.146922 3.468998 4.648930 18 H 4.861814 4.635208 3.456227 2.147545 2.708872 19 H 4.924815 4.218309 2.777839 2.167893 3.461167 6 7 8 9 10 6 C 0.000000 7 H 2.180873 0.000000 8 H 3.439259 2.491282 0.000000 9 C 4.232573 4.593557 2.662667 0.000000 10 C 3.688016 5.300919 4.635552 2.893322 0.000000 11 H 2.134407 4.305778 5.005153 4.648926 2.655051 12 H 1.088087 2.462710 4.307061 5.318747 4.586694 13 S 4.911723 5.523544 4.011413 2.267025 3.182565 14 O 4.710614 5.872001 4.779837 2.835766 2.200000 15 O 4.887091 5.076404 3.719674 2.985678 4.216786 16 H 4.930119 5.556092 3.705668 1.085884 2.701500 17 H 4.872947 4.761050 2.438480 1.084511 3.977302 18 H 4.050698 5.924030 5.580289 3.961528 1.082986 19 H 4.615857 6.008434 4.921495 2.677537 1.083820 11 12 13 14 15 11 H 0.000000 12 H 2.496314 0.000000 13 S 4.956076 5.892855 0.000000 14 O 4.142751 5.633231 1.448746 0.000000 15 O 5.383723 5.767326 1.427755 2.606927 0.000000 16 H 4.934433 6.012160 2.519860 2.761069 3.610370 17 H 5.595959 5.932314 2.726888 3.664637 3.109890 18 H 2.458569 4.773806 3.911987 2.664641 4.907064 19 H 3.724429 5.573259 3.050618 2.169854 4.316462 16 17 18 19 16 H 0.000000 17 H 1.802745 0.000000 18 H 3.727747 5.042794 0.000000 19 H 2.097638 3.710561 1.807700 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 2.476920 -1.230859 0.205350 2 6 0 1.367308 -1.413333 -0.547752 3 6 0 0.467706 -0.307685 -0.867390 4 6 0 0.798770 1.013189 -0.330225 5 6 0 2.000629 1.135219 0.494021 6 6 0 2.805096 0.076384 0.740135 7 1 0 3.151792 -2.055237 0.436482 8 1 0 1.105269 -2.394668 -0.943016 9 6 0 -0.716334 -0.541944 -1.525230 10 6 0 -0.047945 2.070974 -0.477744 11 1 0 2.223273 2.124012 0.896319 12 1 0 3.706121 0.166257 1.343467 13 16 0 -2.072023 -0.268082 0.271018 14 8 0 -1.779549 1.131922 0.501913 15 8 0 -1.838198 -1.403848 1.103993 16 1 0 -1.251522 0.239104 -2.056907 17 1 0 -0.974455 -1.533488 -1.880727 18 1 0 0.076592 2.995035 0.073128 19 1 0 -0.855638 2.112025 -1.199278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6624157 0.8107386 0.6816115 ********************************************************************** 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 -- -1.16563 -1.09810 -1.07870 -1.01782 -0.99228 Alpha occ. eigenvalues -- -0.90517 -0.84788 -0.77468 -0.74419 -0.71306 Alpha occ. eigenvalues -- -0.63446 -0.61202 -0.59340 -0.56184 -0.53991 Alpha occ. eigenvalues -- -0.53463 -0.52891 -0.51639 -0.51022 -0.49743 Alpha occ. eigenvalues -- -0.47973 -0.45503 -0.43597 -0.43419 -0.42202 Alpha occ. eigenvalues -- -0.40230 -0.38209 -0.34312 -0.31041 Alpha virt. eigenvalues -- -0.04019 -0.00389 0.02449 0.03135 0.04528 Alpha virt. eigenvalues -- 0.09156 0.10542 0.13820 0.14076 0.15528 Alpha virt. eigenvalues -- 0.16681 0.17908 0.18625 0.19242 0.20477 Alpha virt. eigenvalues -- 0.20665 0.21184 0.21358 0.21422 0.22141 Alpha virt. eigenvalues -- 0.22266 0.22476 0.23057 0.28779 0.29697 Alpha virt. eigenvalues -- 0.30349 0.30772 0.33916 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16563 -1.09810 -1.07870 -1.01782 -0.99228 1 1 C 1S 0.01978 0.29886 -0.13491 0.37252 -0.16687 2 1PX -0.01046 -0.07763 0.02822 -0.01100 0.09171 3 1PY 0.00636 0.07989 -0.03102 0.06806 0.07293 4 1PZ -0.00410 -0.03011 0.01054 0.00861 0.07667 5 2 C 1S 0.04185 0.32069 -0.12501 0.14337 -0.36849 6 1PX -0.01562 0.01500 -0.01991 0.15711 0.03507 7 1PY 0.01789 0.10843 -0.03134 -0.01377 -0.02023 8 1PZ -0.00065 0.03578 -0.02045 0.09419 0.01676 9 3 C 1S 0.10738 0.39173 -0.07874 -0.27910 -0.30001 10 1PX -0.03724 0.04477 -0.04211 0.14972 0.04565 11 1PY 0.00657 0.03102 0.01810 -0.08414 0.18667 12 1PZ 0.00920 0.04518 -0.01981 0.05987 0.06141 13 4 C 1S 0.07218 0.39216 -0.06232 -0.27288 0.30426 14 1PX -0.02412 0.01570 -0.04436 0.16425 0.04206 15 1PY -0.01838 -0.06320 0.02956 -0.04889 0.18922 16 1PZ -0.00587 0.00569 -0.01250 0.08087 0.08559 17 5 C 1S 0.02552 0.32265 -0.11269 0.15130 0.37856 18 1PX -0.01114 -0.03570 -0.00685 0.12741 -0.03550 19 1PY -0.00798 -0.09459 0.04225 -0.11513 0.01710 20 1PZ -0.00714 -0.04714 0.00810 0.05063 -0.01877 21 6 C 1S 0.01684 0.29503 -0.12958 0.36904 0.16685 22 1PX -0.00940 -0.09874 0.03533 -0.04243 -0.04326 23 1PY -0.00002 0.00072 0.00463 -0.04360 0.13765 24 1PZ -0.00532 -0.06303 0.02418 -0.03867 0.00684 25 7 H 1S 0.00422 0.08620 -0.04220 0.14231 -0.06760 26 8 H 1S 0.01536 0.09736 -0.03923 0.03422 -0.16773 27 9 C 1S 0.11169 0.18413 -0.00321 -0.31839 -0.30067 28 1PX -0.00065 0.08920 -0.02412 -0.07668 -0.09269 29 1PY 0.01486 0.03059 0.02238 -0.04970 0.03325 30 1PZ 0.05080 0.04790 -0.00632 -0.04182 -0.03822 31 10 C 1S 0.04566 0.20146 0.01750 -0.32699 0.32189 32 1PX -0.00002 0.05553 -0.02915 -0.03816 0.09132 33 1PY -0.02907 -0.08743 -0.00242 0.08781 -0.04062 34 1PZ -0.00032 0.00802 -0.00181 0.01541 0.03796 35 11 H 1S 0.00714 0.10044 -0.03332 0.03764 0.17583 36 12 H 1S 0.00340 0.08428 -0.04002 0.13951 0.06657 37 13 S 1S 0.62604 -0.07572 0.04330 0.03921 -0.00298 38 1PX 0.12073 0.02091 0.01632 -0.03563 -0.02031 39 1PY 0.01262 0.11711 0.44380 0.08029 -0.00097 40 1PZ 0.18145 -0.08725 -0.09378 0.06307 0.05177 41 1D 0 -0.02843 -0.00240 -0.03038 -0.01109 -0.00209 42 1D+1 0.01020 -0.00655 -0.00599 0.00580 0.00509 43 1D-1 -0.04167 0.02403 0.06233 0.00707 -0.00753 44 1D+2 -0.08334 0.01337 -0.02020 -0.02023 -0.00683 45 1D-2 0.00470 0.00917 0.03441 0.00495 0.00156 46 14 O 1S 0.40191 0.08526 0.60059 0.16176 0.03159 47 1PX -0.02590 0.01737 -0.04123 -0.05289 0.01612 48 1PY -0.23966 -0.00542 -0.17757 -0.06420 0.00962 49 1PZ -0.02009 -0.02727 -0.05292 0.02480 0.00000 50 15 O 1S 0.46086 -0.23139 -0.51872 -0.01721 0.06288 51 1PX -0.02570 0.02220 0.03415 -0.00908 -0.01010 52 1PY 0.22691 -0.06986 -0.10669 0.01107 0.01605 53 1PZ -0.13900 0.04739 0.10734 0.01394 0.00172 54 16 H 1S 0.05011 0.07138 0.01799 -0.14215 -0.09252 55 17 H 1S 0.04009 0.05825 -0.01060 -0.11007 -0.13839 56 18 H 1S 0.01133 0.06711 0.00503 -0.11223 0.14788 57 19 H 1S 0.02749 0.07732 0.02615 -0.14538 0.09798 6 7 8 9 10 O O O O O Eigenvalues -- -0.90517 -0.84788 -0.77468 -0.74419 -0.71306 1 1 C 1S 0.29324 0.28558 0.09574 -0.16127 0.17852 2 1PX -0.09628 0.17041 0.15006 -0.00255 0.04260 3 1PY -0.14044 0.03738 0.14444 0.10807 -0.12251 4 1PZ -0.09765 0.11960 0.13023 0.02300 -0.00614 5 2 C 1S 0.28443 -0.19435 -0.29670 0.07351 -0.11832 6 1PX 0.15751 0.12735 0.02000 -0.16807 0.17154 7 1PY -0.05704 -0.08380 0.19066 0.06198 -0.06843 8 1PZ 0.08311 0.06600 0.05654 -0.10083 0.08531 9 3 C 1S -0.12601 -0.19327 0.21482 0.15890 -0.12001 10 1PX 0.15379 -0.21965 0.02662 0.04124 -0.08598 11 1PY 0.01522 0.01343 0.29872 -0.12901 0.12401 12 1PZ 0.08696 -0.12133 0.08014 -0.03874 -0.06110 13 4 C 1S 0.12093 -0.18994 0.20779 -0.17026 0.14468 14 1PX -0.13031 -0.17272 -0.11638 -0.09759 0.11755 15 1PY 0.14260 0.15946 -0.25683 -0.03586 0.02855 16 1PZ -0.03770 -0.05985 -0.14839 -0.06954 0.07829 17 5 C 1S -0.29954 -0.17711 -0.28851 -0.07113 0.10407 18 1PX -0.14409 0.13662 -0.05346 0.17073 -0.16825 19 1PY 0.07747 -0.04555 -0.17427 -0.07709 0.09335 20 1PZ -0.07019 0.08082 -0.08121 0.09202 -0.08842 21 6 C 1S -0.27558 0.29156 0.11774 0.18074 -0.17438 22 1PX 0.02273 0.11389 0.05799 0.06661 -0.07093 23 1PY -0.20397 -0.16568 -0.22591 0.07647 -0.07882 24 1PZ -0.03602 0.03289 -0.02106 0.06160 -0.06732 25 7 H 1S 0.14533 0.18752 0.05038 -0.11994 0.15433 26 8 H 1S 0.11715 -0.07263 -0.25131 0.04611 -0.05945 27 9 C 1S -0.33627 0.30781 -0.16385 -0.09293 0.23430 28 1PX -0.02587 -0.09991 0.09330 0.17596 -0.08816 29 1PY 0.00505 0.02799 0.13847 -0.02884 0.00953 30 1PZ -0.00786 -0.05853 0.08211 0.02160 -0.14361 31 10 C 1S 0.36031 0.28443 -0.14747 0.15838 -0.19558 32 1PX 0.02152 -0.08644 0.00894 -0.14395 0.09502 33 1PY -0.00908 0.05914 -0.17132 0.09919 -0.11306 34 1PZ 0.00367 -0.04508 -0.05239 -0.02999 0.05764 35 11 H 1S -0.12507 -0.06782 -0.25080 -0.03241 0.05849 36 12 H 1S -0.13330 0.18791 0.06431 0.13906 -0.14242 37 13 S 1S -0.03839 0.04086 -0.03291 -0.38890 -0.33945 38 1PX -0.02136 0.03076 0.00480 0.01119 0.02094 39 1PY 0.00543 -0.03013 0.01318 0.00012 -0.00069 40 1PZ 0.06128 -0.08447 0.03568 0.09199 0.00699 41 1D 0 -0.00326 0.00703 -0.00218 -0.00372 0.00156 42 1D+1 0.00599 -0.00604 0.00171 0.00524 -0.00112 43 1D-1 -0.00736 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1.10634 22 1PX 1.06236 23 1PY 0.98375 24 1PZ 1.05078 25 7 H 1S 0.85639 26 8 H 1S 0.83717 27 9 C 1S 1.12906 28 1PX 1.08714 29 1PY 1.17355 30 1PZ 1.13480 31 10 C 1S 1.13660 32 1PX 0.96688 33 1PY 1.03129 34 1PZ 0.99346 35 11 H 1S 0.85471 36 12 H 1S 0.84595 37 13 S 1S 1.86964 38 1PX 0.82720 39 1PY 0.76728 40 1PZ 0.85748 41 1D 0 0.07245 42 1D+1 0.01487 43 1D-1 0.11930 44 1D+2 0.18976 45 1D-2 0.07986 46 14 O 1S 1.88421 47 1PX 1.63356 48 1PY 1.41857 49 1PZ 1.72011 50 15 O 1S 1.87540 51 1PX 1.64881 52 1PY 1.46621 53 1PZ 1.64254 54 16 H 1S 0.82394 55 17 H 1S 0.82481 56 18 H 1S 0.85153 57 19 H 1S 0.84463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058913 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240782 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.813365 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117968 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.086597 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.203225 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 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.856391 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837169 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.524554 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.128230 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854710 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845951 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 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 S 4.797843 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.656443 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.632959 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823943 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824806 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851526 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.844625 Mulliken charges: 1 1 C -0.058913 2 C -0.240782 3 C 0.186635 4 C -0.117968 5 C -0.086597 6 C -0.203225 7 H 0.143609 8 H 0.162831 9 C -0.524554 10 C -0.128230 11 H 0.145290 12 H 0.154049 13 S 1.202157 14 O -0.656443 15 O -0.632959 16 H 0.176057 17 H 0.175194 18 H 0.148474 19 H 0.155375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084697 2 C -0.077951 3 C 0.186635 4 C -0.117968 5 C 0.058693 6 C -0.049176 9 C -0.173303 10 C 0.175619 13 S 1.202157 14 O -0.656443 15 O -0.632959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7761 Y= 1.2855 Z= -2.6856 Tot= 3.0768 N-N= 3.407979824686D+02 E-N=-6.101662704478D+02 KE=-3.437679562384D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165628 -0.913500 2 O -1.098103 -1.086884 3 O -1.078696 -0.884828 4 O -1.017824 -1.014556 5 O -0.992280 -1.004575 6 O -0.905172 -0.910953 7 O -0.847882 -0.860200 8 O -0.774684 -0.777759 9 O -0.744187 -0.674671 10 O -0.713064 -0.667545 11 O -0.634458 -0.623924 12 O -0.612023 -0.581294 13 O -0.593400 -0.609898 14 O -0.561841 -0.458191 15 O -0.539912 -0.425359 16 O -0.534626 -0.445315 17 O -0.528912 -0.518290 18 O -0.516389 -0.428241 19 O -0.510216 -0.504786 20 O -0.497431 -0.483159 21 O -0.479734 -0.447101 22 O -0.455033 -0.445036 23 O -0.435967 -0.370595 24 O -0.434190 -0.388990 25 O -0.422022 -0.281856 26 O -0.402301 -0.379388 27 O -0.382086 -0.373030 28 O -0.343116 -0.304492 29 O -0.310411 -0.323983 30 V -0.040186 -0.291945 31 V -0.003890 -0.182246 32 V 0.024491 -0.153184 33 V 0.031354 -0.269144 34 V 0.045276 -0.179165 35 V 0.091558 -0.231529 36 V 0.105424 -0.038888 37 V 0.138201 -0.217294 38 V 0.140765 -0.211594 39 V 0.155280 -0.231078 40 V 0.166809 -0.198149 41 V 0.179080 -0.208719 42 V 0.186254 -0.209024 43 V 0.192423 -0.211494 44 V 0.204771 -0.225621 45 V 0.206649 -0.236445 46 V 0.211836 -0.243688 47 V 0.213579 -0.239172 48 V 0.214220 -0.259454 49 V 0.221413 -0.220699 50 V 0.222657 -0.226562 51 V 0.224758 -0.232888 52 V 0.230572 -0.239576 53 V 0.287788 -0.066131 54 V 0.296974 -0.120818 55 V 0.303488 -0.094554 56 V 0.307724 -0.103657 57 V 0.339165 -0.038505 Total kinetic energy from orbitals=-3.437679562384D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8O2S1|JJR115|23-Feb-20 18|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full||Site B ENDO frozen TS PM6 to min ex 3 jjr115|| 0,1|C,2.9908996636,-0.7715605641,0.6468893552|C,1.9054903587,-1.301963 7216,0.0367619595|C,0.8385910625,-0.4593471776,-0.497684927|C,0.974034 3616,0.9894437164,-0.3379448163|C,2.1615650515,1.4940179449,0.35046964 09|C,3.125542134,0.6631842015,0.8079998793|H,3.7902904832,-1.401116216 7,1.0381788296|H,1.7890733211,-2.3796335305,-0.0772217025|C,-0.3100980 484,-1.0248440635,-0.997993317|C,-0.029200411,1.8390820386,-0.69743234 69|H,2.2380831591,2.5750123017,0.4718089458|H,4.0157314558,1.036094414 1,1.3104273726|S,-1.6493820394,-0.4864973572,0.7501206328|O,-1.5714558 313,0.9519813292,0.5965925938|O,-1.2234007458,-1.3185302725,1.82935490 26|H,-0.9718640793,-0.4954564334,-1.6769320867|H,-0.4201365169,-2.1012 684694,-1.0712486656|H,-0.0360996064,2.8832174924,-0.4100442621|H,-0.8 502074527,1.5734812576,-1.3532292481||Version=EM64W-G09RevD.01|State=1 -A|HF=-0.0051393|RMSD=4.987e-009|RMSF=9.872e-004|Dipole=0.1986684,0.24 92977,-1.1677959|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 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:47:44 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.chk" -------------------------------------------- Site B ENDO frozen TS PM6 to min ex 3 jjr115 -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9908996636,-0.7715605641,0.6468893552 C,0,1.9054903587,-1.3019637216,0.0367619595 C,0,0.8385910625,-0.4593471776,-0.497684927 C,0,0.9740343616,0.9894437164,-0.3379448163 C,0,2.1615650515,1.4940179449,0.3504696409 C,0,3.125542134,0.6631842015,0.8079998793 H,0,3.7902904832,-1.4011162167,1.0381788296 H,0,1.7890733211,-2.3796335305,-0.0772217025 C,0,-0.3100980484,-1.0248440635,-0.997993317 C,0,-0.029200411,1.8390820386,-0.6974323469 H,0,2.2380831591,2.5750123017,0.4718089458 H,0,4.0157314558,1.0360944141,1.3104273726 S,0,-1.6493820394,-0.4864973572,0.7501206328 O,0,-1.5714558313,0.9519813292,0.5965925938 O,0,-1.2234007458,-1.3185302725,1.8293549026 H,0,-0.9718640793,-0.4954564334,-1.6769320867 H,0,-0.4201365169,-2.1012684694,-1.0712486656 H,0,-0.0360996064,2.8832174924,-0.4100442621 H,0,-0.8502074527,1.5734812576,-1.3532292481 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3534 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.45 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4608 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4639 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3746 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4624 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3629 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3524 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0881 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.267 frozen, calculate D2E/DX2 analyt! ! R14 R(9,16) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(10,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R17 R(10,18) 1.083 calculate D2E/DX2 analytically ! ! R18 R(10,19) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4487 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4278 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8192 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5715 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6086 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6421 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3529 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.005 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6059 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4097 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.6135 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9027 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.338 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.4503 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7428 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.8324 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.4233 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.272 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.7996 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.9268 calculate D2E/DX2 analytically ! ! A19 A(3,9,13) 96.6225 calculate D2E/DX2 analytically ! ! A20 A(3,9,16) 122.4299 calculate D2E/DX2 analytically ! ! A21 A(3,9,17) 121.1773 calculate D2E/DX2 analytically ! ! A22 A(13,9,16) 90.3625 calculate D2E/DX2 analytically ! ! A23 A(13,9,17) 103.1701 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 112.3222 calculate D2E/DX2 analytically ! ! A25 A(4,10,14) 96.2867 calculate D2E/DX2 analytically ! ! A26 A(4,10,18) 122.3928 calculate D2E/DX2 analytically ! ! A27 A(4,10,19) 124.362 calculate D2E/DX2 analytically ! ! A28 A(14,10,18) 103.1917 calculate D2E/DX2 analytically ! ! A29 A(14,10,19) 74.1007 calculate D2E/DX2 analytically ! ! A30 A(18,10,19) 113.0797 calculate D2E/DX2 analytically ! ! A31 A(9,13,14) 97.0244 calculate D2E/DX2 analytically ! ! A32 A(9,13,15) 105.5589 calculate D2E/DX2 analytically ! ! A33 A(14,13,15) 129.9921 calculate D2E/DX2 analytically ! ! A34 A(10,14,13) 120.0271 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8059 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.1775 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4987 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.518 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1339 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6897 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.5732 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0174 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6775 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -173.7988 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.3065 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 6.1852 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.3238 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -173.9668 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 172.7096 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -0.9333 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,13) 105.4319 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,16) -159.9041 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,17) -4.3441 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,13) -67.4089 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,16) 27.2551 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,17) -177.1849 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.2562 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) -179.1891 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 174.958 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) -5.4873 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,14) 57.4557 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,18) 167.442 calculate D2E/DX2 analytically ! ! D29 D(3,4,10,19) -17.5606 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,14) -116.0267 calculate D2E/DX2 analytically ! ! D31 D(5,4,10,18) -6.0405 calculate D2E/DX2 analytically ! ! D32 D(5,4,10,19) 168.9569 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.1793 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.2837 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.2864 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.2507 calculate D2E/DX2 analytically ! ! D37 D(3,9,13,14) 64.2085 calculate D2E/DX2 analytically ! ! D38 D(3,9,13,15) -70.7409 calculate D2E/DX2 analytically ! ! D39 D(16,9,13,14) -58.517 calculate D2E/DX2 analytically ! ! D40 D(16,9,13,15) 166.5336 calculate D2E/DX2 analytically ! ! D41 D(17,9,13,14) -171.5688 calculate D2E/DX2 analytically ! ! D42 D(17,9,13,15) 53.4818 calculate D2E/DX2 analytically ! ! D43 D(4,10,14,13) -39.7006 calculate D2E/DX2 analytically ! ! D44 D(18,10,14,13) -165.1085 calculate D2E/DX2 analytically ! ! D45 D(19,10,14,13) 84.2889 calculate D2E/DX2 analytically ! ! D46 D(9,13,14,10) -14.1703 calculate D2E/DX2 analytically ! ! D47 D(15,13,14,10) 102.9666 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.990900 -0.771561 0.646889 2 6 0 1.905490 -1.301964 0.036762 3 6 0 0.838591 -0.459347 -0.497685 4 6 0 0.974034 0.989444 -0.337945 5 6 0 2.161565 1.494018 0.350470 6 6 0 3.125542 0.663184 0.808000 7 1 0 3.790290 -1.401116 1.038179 8 1 0 1.789073 -2.379634 -0.077222 9 6 0 -0.310098 -1.024844 -0.997993 10 6 0 -0.029200 1.839082 -0.697432 11 1 0 2.238083 2.575012 0.471809 12 1 0 4.015731 1.036094 1.310427 13 16 0 -1.649382 -0.486497 0.750121 14 8 0 -1.571456 0.951981 0.596593 15 8 0 -1.223401 -1.318530 1.829355 16 1 0 -0.971864 -0.495456 -1.676932 17 1 0 -0.420137 -2.101268 -1.071249 18 1 0 -0.036100 2.883217 -0.410044 19 1 0 -0.850207 1.573481 -1.353229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353402 0.000000 3 C 2.457633 1.460791 0.000000 4 C 2.852855 2.501712 1.463850 0.000000 5 C 2.430742 2.825155 2.507042 1.462443 0.000000 6 C 1.450027 2.438266 2.862697 2.459394 1.352357 7 H 1.090171 2.136618 3.458083 3.942054 3.392269 8 H 2.134156 1.089916 2.183508 3.476053 3.914952 9 C 3.696806 2.460964 1.374621 2.478309 3.777848 10 C 4.212322 3.761414 2.464901 1.362937 2.452880 11 H 3.434667 3.915460 3.479344 2.183472 1.090471 12 H 2.181325 3.397331 3.949663 3.459946 2.137556 13 S 4.650175 3.716313 2.783481 3.200719 4.313407 14 O 4.877316 4.181248 2.999603 2.711878 3.780189 15 O 4.411092 3.606054 3.225697 3.853914 4.642793 16 H 4.602160 3.444760 2.160943 2.790042 4.229272 17 H 4.044167 2.697242 2.146922 3.468998 4.648930 18 H 4.861814 4.635208 3.456227 2.147545 2.708872 19 H 4.924815 4.218309 2.777839 2.167893 3.461167 6 7 8 9 10 6 C 0.000000 7 H 2.180873 0.000000 8 H 3.439259 2.491282 0.000000 9 C 4.232573 4.593557 2.662667 0.000000 10 C 3.688016 5.300919 4.635552 2.893322 0.000000 11 H 2.134407 4.305778 5.005153 4.648926 2.655051 12 H 1.088087 2.462710 4.307061 5.318747 4.586694 13 S 4.911723 5.523544 4.011413 2.267025 3.182565 14 O 4.710614 5.872001 4.779837 2.835766 2.200000 15 O 4.887091 5.076404 3.719674 2.985678 4.216786 16 H 4.930119 5.556092 3.705668 1.085884 2.701500 17 H 4.872947 4.761050 2.438480 1.084511 3.977302 18 H 4.050698 5.924030 5.580289 3.961528 1.082986 19 H 4.615857 6.008434 4.921495 2.677537 1.083820 11 12 13 14 15 11 H 0.000000 12 H 2.496314 0.000000 13 S 4.956076 5.892855 0.000000 14 O 4.142751 5.633231 1.448746 0.000000 15 O 5.383723 5.767326 1.427755 2.606927 0.000000 16 H 4.934433 6.012160 2.519860 2.761069 3.610370 17 H 5.595959 5.932314 2.726888 3.664637 3.109890 18 H 2.458569 4.773806 3.911987 2.664641 4.907064 19 H 3.724429 5.573259 3.050618 2.169854 4.316462 16 17 18 19 16 H 0.000000 17 H 1.802745 0.000000 18 H 3.727747 5.042794 0.000000 19 H 2.097638 3.710561 1.807700 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 2.476920 -1.230859 0.205350 2 6 0 1.367308 -1.413333 -0.547752 3 6 0 0.467706 -0.307685 -0.867390 4 6 0 0.798770 1.013189 -0.330225 5 6 0 2.000629 1.135219 0.494021 6 6 0 2.805096 0.076384 0.740135 7 1 0 3.151792 -2.055237 0.436482 8 1 0 1.105269 -2.394668 -0.943016 9 6 0 -0.716334 -0.541944 -1.525230 10 6 0 -0.047945 2.070974 -0.477744 11 1 0 2.223273 2.124012 0.896319 12 1 0 3.706121 0.166257 1.343467 13 16 0 -2.072023 -0.268082 0.271018 14 8 0 -1.779549 1.131922 0.501913 15 8 0 -1.838198 -1.403848 1.103993 16 1 0 -1.251522 0.239104 -2.056907 17 1 0 -0.974455 -1.533488 -1.880727 18 1 0 0.076592 2.995035 0.073128 19 1 0 -0.855638 2.112025 -1.199278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6624157 0.8107386 0.6816115 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.680700207602 -2.325986200692 0.388055173931 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 2.583838473711 -2.670812032360 -1.035100589997 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.883837094869 -0.581439731719 -1.639129155391 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.509456819660 1.914650415088 -0.624035705628 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 3.780641832134 2.145252475735 0.933563774465 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.300863900173 0.144344400482 1.398651624275 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 5.956023533845 -3.883834777929 0.824832019922 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 2.088656469619 -4.525266759614 -1.782042753297 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 C9 Shell 9 SP 6 bf 27 - 30 -1.353674256277 -1.024126207947 -2.882266761201 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 C10 Shell 10 SP 6 bf 31 - 34 -0.090602858043 3.913573834930 -0.902804475171 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 H11 Shell 11 S 6 bf 35 - 35 4.201377658308 4.013801643877 1.693797409629 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 H12 Shell 12 S 6 bf 36 - 36 7.003553100003 0.314180849506 2.538785214888 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 S13 Shell 13 SPD 6 bf 37 - 45 -3.915555738008 -0.506601123512 0.512150118440 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 O14 Shell 14 SP 6 bf 46 - 49 -3.362860880703 2.139022827886 0.948478878693 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 O15 Shell 15 SP 6 bf 50 - 53 -3.473691164445 -2.652887642392 2.086244654256 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 H16 Shell 16 S 6 bf 54 - 54 -2.365033683047 0.451840605844 -3.886991408398 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 H17 Shell 17 S 6 bf 55 - 55 -1.841452812275 -2.897872804082 -3.554059002505 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 H18 Shell 18 S 6 bf 56 - 56 0.144738719094 5.659796436601 0.138192271080 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.616922099213 3.991149576933 -2.266307221661 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 340.7979824686 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO frozen TS PM6 to min ex 3 jjr115.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) = -0.513925101643E-02 A.U. after 2 cycles NFock= 1 Conv=0.98D-09 -V/T= 0.9999 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=3.03D-01 Max=4.28D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.84D-02 Max=9.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.73D-02 Max=2.34D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.60D-03 Max=5.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.47D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.32D-04 Max=2.89D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.98D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.95D-05 Max=2.72D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=8.45D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.10D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.99D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.45D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.28D-09 Max=3.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 107.70 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 -- -1.16563 -1.09810 -1.07870 -1.01782 -0.99228 Alpha occ. eigenvalues -- -0.90517 -0.84788 -0.77468 -0.74419 -0.71306 Alpha occ. eigenvalues -- -0.63446 -0.61202 -0.59340 -0.56184 -0.53991 Alpha occ. eigenvalues -- -0.53463 -0.52891 -0.51639 -0.51022 -0.49743 Alpha occ. eigenvalues -- -0.47973 -0.45503 -0.43597 -0.43419 -0.42202 Alpha occ. eigenvalues -- -0.40230 -0.38209 -0.34312 -0.31041 Alpha virt. eigenvalues -- -0.04019 -0.00389 0.02449 0.03135 0.04528 Alpha virt. eigenvalues -- 0.09156 0.10542 0.13820 0.14076 0.15528 Alpha virt. eigenvalues -- 0.16681 0.17908 0.18625 0.19242 0.20477 Alpha virt. eigenvalues -- 0.20665 0.21184 0.21358 0.21422 0.22141 Alpha virt. eigenvalues -- 0.22266 0.22476 0.23057 0.28779 0.29697 Alpha virt. eigenvalues -- 0.30349 0.30772 0.33916 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16563 -1.09810 -1.07870 -1.01782 -0.99228 1 1 C 1S 0.01978 0.29886 -0.13491 0.37252 -0.16687 2 1PX -0.01046 -0.07763 0.02822 -0.01100 0.09171 3 1PY 0.00636 0.07989 -0.03102 0.06806 0.07293 4 1PZ -0.00410 -0.03011 0.01054 0.00861 0.07667 5 2 C 1S 0.04185 0.32069 -0.12501 0.14337 -0.36849 6 1PX -0.01562 0.01500 -0.01991 0.15711 0.03507 7 1PY 0.01789 0.10843 -0.03134 -0.01377 -0.02023 8 1PZ -0.00065 0.03578 -0.02045 0.09419 0.01676 9 3 C 1S 0.10738 0.39173 -0.07874 -0.27910 -0.30001 10 1PX -0.03724 0.04477 -0.04211 0.14972 0.04565 11 1PY 0.00657 0.03102 0.01810 -0.08414 0.18667 12 1PZ 0.00920 0.04518 -0.01981 0.05987 0.06141 13 4 C 1S 0.07218 0.39216 -0.06232 -0.27288 0.30426 14 1PX -0.02412 0.01570 -0.04436 0.16425 0.04206 15 1PY -0.01838 -0.06320 0.02956 -0.04889 0.18922 16 1PZ -0.00587 0.00569 -0.01250 0.08087 0.08559 17 5 C 1S 0.02552 0.32265 -0.11269 0.15130 0.37856 18 1PX -0.01114 -0.03570 -0.00685 0.12741 -0.03550 19 1PY -0.00798 -0.09459 0.04225 -0.11513 0.01710 20 1PZ -0.00714 -0.04714 0.00810 0.05063 -0.01877 21 6 C 1S 0.01684 0.29503 -0.12958 0.36904 0.16685 22 1PX -0.00940 -0.09874 0.03533 -0.04243 -0.04326 23 1PY -0.00002 0.00072 0.00463 -0.04360 0.13765 24 1PZ -0.00532 -0.06303 0.02418 -0.03867 0.00684 25 7 H 1S 0.00422 0.08620 -0.04220 0.14231 -0.06760 26 8 H 1S 0.01536 0.09736 -0.03923 0.03422 -0.16773 27 9 C 1S 0.11169 0.18413 -0.00321 -0.31839 -0.30067 28 1PX -0.00065 0.08920 -0.02412 -0.07668 -0.09269 29 1PY 0.01486 0.03059 0.02238 -0.04970 0.03325 30 1PZ 0.05080 0.04790 -0.00632 -0.04182 -0.03822 31 10 C 1S 0.04566 0.20146 0.01750 -0.32699 0.32189 32 1PX -0.00002 0.05553 -0.02915 -0.03816 0.09132 33 1PY -0.02907 -0.08743 -0.00242 0.08781 -0.04062 34 1PZ -0.00032 0.00802 -0.00181 0.01541 0.03796 35 11 H 1S 0.00714 0.10044 -0.03332 0.03764 0.17583 36 12 H 1S 0.00340 0.08428 -0.04002 0.13951 0.06657 37 13 S 1S 0.62604 -0.07572 0.04330 0.03921 -0.00298 38 1PX 0.12073 0.02091 0.01632 -0.03563 -0.02031 39 1PY 0.01262 0.11711 0.44380 0.08029 -0.00097 40 1PZ 0.18145 -0.08725 -0.09378 0.06307 0.05177 41 1D 0 -0.02843 -0.00240 -0.03038 -0.01109 -0.00209 42 1D+1 0.01020 -0.00655 -0.00599 0.00580 0.00509 43 1D-1 -0.04167 0.02403 0.06233 0.00707 -0.00753 44 1D+2 -0.08334 0.01337 -0.02020 -0.02023 -0.00683 45 1D-2 0.00470 0.00917 0.03441 0.00495 0.00156 46 14 O 1S 0.40191 0.08526 0.60059 0.16176 0.03159 47 1PX -0.02590 0.01737 -0.04123 -0.05289 0.01612 48 1PY -0.23966 -0.00542 -0.17757 -0.06420 0.00962 49 1PZ -0.02009 -0.02727 -0.05292 0.02480 0.00000 50 15 O 1S 0.46086 -0.23139 -0.51872 -0.01721 0.06288 51 1PX -0.02570 0.02220 0.03415 -0.00908 -0.01010 52 1PY 0.22691 -0.06986 -0.10669 0.01107 0.01605 53 1PZ -0.13900 0.04739 0.10734 0.01394 0.00172 54 16 H 1S 0.05011 0.07138 0.01799 -0.14215 -0.09252 55 17 H 1S 0.04009 0.05825 -0.01060 -0.11007 -0.13839 56 18 H 1S 0.01133 0.06711 0.00503 -0.11223 0.14788 57 19 H 1S 0.02749 0.07732 0.02615 -0.14538 0.09798 6 7 8 9 10 O O O O O Eigenvalues -- -0.90517 -0.84788 -0.77468 -0.74419 -0.71306 1 1 C 1S 0.29324 0.28558 0.09574 -0.16127 0.17852 2 1PX -0.09628 0.17041 0.15006 -0.00255 0.04260 3 1PY -0.14044 0.03738 0.14444 0.10807 -0.12251 4 1PZ -0.09765 0.11960 0.13023 0.02300 -0.00614 5 2 C 1S 0.28443 -0.19435 -0.29670 0.07351 -0.11832 6 1PX 0.15751 0.12735 0.02000 -0.16807 0.17154 7 1PY -0.05704 -0.08380 0.19066 0.06198 -0.06843 8 1PZ 0.08311 0.06600 0.05654 -0.10083 0.08531 9 3 C 1S -0.12601 -0.19327 0.21482 0.15890 -0.12001 10 1PX 0.15379 -0.21965 0.02662 0.04124 -0.08598 11 1PY 0.01522 0.01343 0.29872 -0.12901 0.12401 12 1PZ 0.08696 -0.12133 0.08014 -0.03874 -0.06110 13 4 C 1S 0.12093 -0.18994 0.20779 -0.17026 0.14468 14 1PX -0.13031 -0.17272 -0.11638 -0.09759 0.11755 15 1PY 0.14260 0.15946 -0.25683 -0.03586 0.02855 16 1PZ -0.03770 -0.05985 -0.14839 -0.06954 0.07829 17 5 C 1S -0.29954 -0.17711 -0.28851 -0.07113 0.10407 18 1PX -0.14409 0.13662 -0.05346 0.17073 -0.16825 19 1PY 0.07747 -0.04555 -0.17427 -0.07709 0.09335 20 1PZ -0.07019 0.08082 -0.08121 0.09202 -0.08842 21 6 C 1S -0.27558 0.29156 0.11774 0.18074 -0.17438 22 1PX 0.02273 0.11389 0.05799 0.06661 -0.07093 23 1PY -0.20397 -0.16568 -0.22591 0.07647 -0.07882 24 1PZ -0.03602 0.03289 -0.02106 0.06160 -0.06732 25 7 H 1S 0.14533 0.18752 0.05038 -0.11994 0.15433 26 8 H 1S 0.11715 -0.07263 -0.25131 0.04611 -0.05945 27 9 C 1S -0.33627 0.30781 -0.16385 -0.09293 0.23430 28 1PX -0.02587 -0.09991 0.09330 0.17596 -0.08816 29 1PY 0.00505 0.02799 0.13847 -0.02884 0.00953 30 1PZ -0.00786 -0.05853 0.08211 0.02160 -0.14361 31 10 C 1S 0.36031 0.28443 -0.14747 0.15838 -0.19558 32 1PX 0.02152 -0.08644 0.00894 -0.14395 0.09502 33 1PY -0.00908 0.05914 -0.17132 0.09919 -0.11306 34 1PZ 0.00367 -0.04508 -0.05239 -0.02999 0.05764 35 11 H 1S -0.12507 -0.06782 -0.25080 -0.03241 0.05849 36 12 H 1S -0.13330 0.18791 0.06431 0.13906 -0.14242 37 13 S 1S -0.03839 0.04086 -0.03291 -0.38890 -0.33945 38 1PX -0.02136 0.03076 0.00480 0.01119 0.02094 39 1PY 0.00543 -0.03013 0.01318 0.00012 -0.00069 40 1PZ 0.06128 -0.08447 0.03568 0.09199 0.00699 41 1D 0 -0.00326 0.00703 -0.00218 -0.00372 0.00156 42 1D+1 0.00599 -0.00604 0.00171 0.00524 -0.00112 43 1D-1 -0.00736 -0.00403 -0.00178 -0.01113 -0.00006 44 1D+2 -0.00616 0.01051 -0.00015 -0.00889 -0.00707 45 1D-2 0.00226 -0.00047 0.00229 0.00047 -0.00101 46 14 O 1S 0.05889 -0.06224 -0.00342 0.39124 0.33221 47 1PX 0.02510 0.04404 0.00204 0.06520 0.02504 48 1PY 0.02784 0.02854 -0.01384 0.22897 0.17920 49 1PZ -0.00168 -0.05359 0.01222 0.03485 0.04686 50 15 O 1S 0.06543 -0.02692 0.02507 0.37341 0.34545 51 1PX -0.00799 0.00850 0.00058 0.02676 0.03550 52 1PY 0.00707 -0.00580 0.00069 -0.13451 -0.16822 53 1PZ 0.01262 -0.02369 0.01881 0.12518 0.11630 54 16 H 1S -0.13802 0.20564 -0.07607 -0.10883 0.17349 55 17 H 1S -0.15101 0.15142 -0.17981 -0.05898 0.14716 56 18 H 1S 0.16262 0.14036 -0.17124 0.10964 -0.12724 57 19 H 1S 0.14862 0.19467 -0.06367 0.14960 -0.14891 11 12 13 14 15 O O O O O Eigenvalues -- -0.63446 -0.61202 -0.59340 -0.56184 -0.53991 1 1 C 1S 0.04006 -0.02494 0.18549 -0.00974 -0.01761 2 1PX 0.25333 -0.13847 0.09484 -0.03788 0.16476 3 1PY -0.24343 -0.24315 -0.12322 0.01235 -0.13870 4 1PZ 0.10588 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0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.64881 52 1PY 0.00000 1.46621 53 1PZ 0.00000 0.00000 1.64254 54 16 H 1S 0.00000 0.00000 0.00000 0.82394 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.82481 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 0.85153 57 19 H 1S 0.00000 0.84463 Gross orbital populations: 1 1 1 C 1S 1.10894 2 1PX 0.99299 3 1PY 1.01435 4 1PZ 0.94262 5 2 C 1S 1.11264 6 1PX 1.01295 7 1PY 1.06332 8 1PZ 1.05188 9 3 C 1S 1.09226 10 1PX 0.89923 11 1PY 0.93574 12 1PZ 0.88614 13 4 C 1S 1.08760 14 1PX 1.00187 15 1PY 0.98082 16 1PZ 1.04767 17 5 C 1S 1.11019 18 1PX 0.96440 19 1PY 1.04650 20 1PZ 0.96550 21 6 C 1S 1.10634 22 1PX 1.06236 23 1PY 0.98375 24 1PZ 1.05078 25 7 H 1S 0.85639 26 8 H 1S 0.83717 27 9 C 1S 1.12906 28 1PX 1.08714 29 1PY 1.17355 30 1PZ 1.13480 31 10 C 1S 1.13660 32 1PX 0.96688 33 1PY 1.03129 34 1PZ 0.99346 35 11 H 1S 0.85471 36 12 H 1S 0.84595 37 13 S 1S 1.86964 38 1PX 0.82720 39 1PY 0.76728 40 1PZ 0.85748 41 1D 0 0.07245 42 1D+1 0.01487 43 1D-1 0.11930 44 1D+2 0.18976 45 1D-2 0.07986 46 14 O 1S 1.88421 47 1PX 1.63356 48 1PY 1.41857 49 1PZ 1.72011 50 15 O 1S 1.87540 51 1PX 1.64881 52 1PY 1.46621 53 1PZ 1.64254 54 16 H 1S 0.82394 55 17 H 1S 0.82481 56 18 H 1S 0.85153 57 19 H 1S 0.84463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058913 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240782 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.813365 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117968 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.086597 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.203225 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 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.856391 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837169 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.524554 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.128230 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854710 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845951 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 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 S 4.797843 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.656443 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.632959 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823943 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824806 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851526 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.844625 Mulliken charges: 1 1 C -0.058913 2 C -0.240782 3 C 0.186635 4 C -0.117968 5 C -0.086597 6 C -0.203225 7 H 0.143609 8 H 0.162831 9 C -0.524554 10 C -0.128230 11 H 0.145290 12 H 0.154049 13 S 1.202157 14 O -0.656443 15 O -0.632959 16 H 0.176057 17 H 0.175194 18 H 0.148474 19 H 0.155375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084697 2 C -0.077951 3 C 0.186635 4 C -0.117968 5 C 0.058693 6 C -0.049176 9 C -0.173303 10 C 0.175619 13 S 1.202157 14 O -0.656443 15 O -0.632959 APT charges: 1 1 C 0.087745 2 C -0.377401 3 C 0.412335 4 C -0.338961 5 C -0.019732 6 C -0.370476 7 H 0.175057 8 H 0.180639 9 C -0.815772 10 C -0.032670 11 H 0.164330 12 H 0.194905 13 S 1.056530 14 O -0.485929 15 O -0.580851 16 H 0.187634 17 H 0.229862 18 H 0.193366 19 H 0.139413 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.262802 2 C -0.196762 3 C 0.412335 4 C -0.338961 5 C 0.144598 6 C -0.175571 9 C -0.398276 10 C 0.300109 13 S 1.056530 14 O -0.485929 15 O -0.580851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7761 Y= 1.2855 Z= -2.6856 Tot= 3.0768 N-N= 3.407979824686D+02 E-N=-6.101662704637D+02 KE=-3.437679562080D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165628 -0.913500 2 O -1.098103 -1.086884 3 O -1.078696 -0.884828 4 O -1.017824 -1.014556 5 O -0.992280 -1.004575 6 O -0.905172 -0.910953 7 O -0.847882 -0.860200 8 O -0.774684 -0.777759 9 O -0.744187 -0.674671 10 O -0.713064 -0.667545 11 O -0.634458 -0.623924 12 O -0.612023 -0.581294 13 O -0.593400 -0.609898 14 O -0.561841 -0.458191 15 O -0.539912 -0.425359 16 O -0.534626 -0.445315 17 O -0.528912 -0.518290 18 O -0.516389 -0.428241 19 O -0.510216 -0.504786 20 O -0.497431 -0.483159 21 O -0.479734 -0.447101 22 O -0.455033 -0.445036 23 O -0.435967 -0.370595 24 O -0.434190 -0.388990 25 O -0.422022 -0.281856 26 O -0.402301 -0.379388 27 O -0.382086 -0.373030 28 O -0.343116 -0.304492 29 O -0.310411 -0.323983 30 V -0.040186 -0.291945 31 V -0.003890 -0.182246 32 V 0.024491 -0.153184 33 V 0.031354 -0.269144 34 V 0.045276 -0.179165 35 V 0.091558 -0.231529 36 V 0.105424 -0.038888 37 V 0.138201 -0.217294 38 V 0.140765 -0.211594 39 V 0.155280 -0.231078 40 V 0.166809 -0.198149 41 V 0.179080 -0.208719 42 V 0.186254 -0.209024 43 V 0.192423 -0.211494 44 V 0.204771 -0.225621 45 V 0.206649 -0.236445 46 V 0.211836 -0.243688 47 V 0.213579 -0.239172 48 V 0.214220 -0.259454 49 V 0.221413 -0.220699 50 V 0.222657 -0.226562 51 V 0.224758 -0.232888 52 V 0.230572 -0.239576 53 V 0.287788 -0.066131 54 V 0.296974 -0.120818 55 V 0.303488 -0.094554 56 V 0.307724 -0.103657 57 V 0.339165 -0.038505 Total kinetic energy from orbitals=-3.437679562080D+01 Exact polarizability: 136.235 1.180 129.960 19.480 2.228 56.913 Approx polarizability: 99.884 -5.676 125.450 19.181 -1.112 48.312 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 --- -261.5722 -21.2162 -17.1015 -0.7054 0.0017 0.0327 Low frequencies --- 0.8098 61.3203 83.6758 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 40.1402619 18.0346886 48.3217778 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 -- -261.5714 61.2158 83.6247 Red. masses -- 6.4286 7.2018 5.6069 Frc consts -- 0.2591 0.0159 0.0231 IR Inten -- 31.6732 1.6353 0.1666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.12 0.06 0.01 -0.23 -0.03 0.21 2 6 0.00 -0.01 0.02 0.02 -0.01 0.16 -0.19 -0.01 0.16 3 6 0.01 0.01 -0.05 0.03 -0.02 0.11 -0.06 0.05 -0.02 4 6 0.05 0.07 -0.04 0.05 0.00 0.02 0.00 0.06 -0.09 5 6 0.07 0.01 0.00 0.16 0.08 -0.15 0.04 0.06 -0.15 6 6 0.01 0.00 0.02 0.20 0.11 -0.18 -0.08 0.01 0.01 7 1 -0.02 -0.02 0.03 0.13 0.07 0.02 -0.35 -0.09 0.39 8 1 -0.02 -0.01 0.03 -0.04 -0.05 0.31 -0.29 -0.03 0.28 9 6 0.20 0.03 -0.24 0.03 -0.04 0.10 -0.05 0.08 -0.06 10 6 0.30 0.16 -0.20 0.01 -0.02 0.07 -0.02 0.05 -0.04 11 1 0.08 0.01 0.00 0.21 0.12 -0.27 0.16 0.10 -0.32 12 1 0.00 -0.04 0.04 0.30 0.17 -0.32 -0.07 0.00 0.00 13 16 -0.09 -0.03 0.12 -0.09 0.02 -0.04 0.09 -0.02 0.00 14 8 -0.30 -0.08 0.13 0.08 -0.04 0.14 0.15 -0.05 0.14 15 8 -0.04 -0.06 0.02 -0.40 -0.13 -0.16 0.16 -0.14 -0.17 16 1 -0.01 0.07 0.05 0.08 -0.07 0.02 0.00 0.09 -0.09 17 1 0.12 0.05 -0.22 0.03 -0.06 0.15 -0.08 0.09 -0.06 18 1 0.48 0.27 -0.43 0.03 -0.01 0.04 0.02 0.06 -0.06 19 1 -0.01 0.03 0.14 -0.05 -0.05 0.13 -0.08 0.04 0.03 4 5 6 A A A Frequencies -- 107.9074 179.3396 225.2656 Red. masses -- 6.1398 8.9797 4.7829 Frc consts -- 0.0421 0.1702 0.1430 IR Inten -- 2.4774 1.0995 13.8607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.14 -0.02 0.07 0.03 0.04 -0.12 2 6 -0.12 -0.03 0.16 -0.06 0.09 -0.07 -0.08 0.04 0.04 3 6 -0.03 0.02 0.12 0.03 0.15 -0.10 -0.10 0.05 0.15 4 6 0.02 0.01 0.11 0.07 0.11 -0.05 0.03 0.06 0.03 5 6 0.15 0.00 -0.07 0.11 0.05 -0.09 -0.02 0.00 0.12 6 6 0.16 -0.02 -0.16 -0.03 -0.03 0.02 0.00 -0.01 0.01 7 1 -0.06 -0.08 0.02 -0.27 -0.09 0.19 0.11 0.05 -0.30 8 1 -0.26 -0.05 0.31 -0.08 0.11 -0.13 -0.13 0.05 0.05 9 6 -0.02 0.08 0.06 0.01 0.15 -0.07 -0.17 0.05 0.24 10 6 0.02 0.02 0.20 0.03 0.10 0.11 0.19 0.15 -0.21 11 1 0.26 0.01 -0.16 0.23 0.06 -0.19 -0.08 -0.05 0.27 12 1 0.28 -0.02 -0.35 -0.04 -0.09 0.05 -0.01 -0.06 0.04 13 16 -0.06 -0.06 -0.10 0.09 -0.18 -0.03 -0.02 -0.07 -0.02 14 8 -0.25 0.00 -0.17 0.12 -0.15 -0.19 0.11 -0.06 -0.12 15 8 0.23 0.09 0.04 -0.31 0.03 0.38 0.02 -0.10 -0.04 16 1 0.08 0.12 0.00 -0.02 0.19 0.01 -0.10 0.04 0.14 17 1 -0.02 0.10 -0.01 0.04 0.18 -0.18 -0.15 0.04 0.23 18 1 0.05 -0.01 0.24 0.01 0.03 0.24 0.28 0.24 -0.38 19 1 -0.01 0.07 0.23 0.03 0.18 0.11 0.18 0.08 -0.20 7 8 9 A A A Frequencies -- 241.4878 295.1062 306.3743 Red. masses -- 4.0767 14.6367 9.1644 Frc consts -- 0.1401 0.7510 0.5068 IR Inten -- 2.0243 40.8051 92.8419 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.09 -0.04 -0.05 0.03 0.00 0.02 0.05 2 6 -0.13 -0.06 0.17 0.01 0.01 -0.05 0.01 0.00 0.04 3 6 -0.06 -0.03 0.06 0.01 0.03 0.01 0.05 0.02 -0.07 4 6 -0.12 -0.03 0.11 -0.02 0.03 0.02 0.04 -0.02 0.04 5 6 -0.14 -0.03 0.14 0.04 -0.01 -0.06 0.01 0.01 0.05 6 6 0.05 0.04 -0.15 -0.01 -0.04 -0.02 0.08 0.03 -0.04 7 1 0.10 0.05 -0.18 -0.09 -0.08 0.08 -0.06 -0.01 0.14 8 1 -0.26 -0.11 0.38 0.01 0.04 -0.13 -0.04 -0.02 0.12 9 6 0.09 0.03 -0.21 -0.04 -0.04 0.13 0.11 0.15 -0.19 10 6 -0.03 0.01 -0.04 -0.05 0.02 0.08 -0.06 -0.09 0.02 11 1 -0.26 -0.08 0.32 0.14 0.00 -0.15 -0.02 0.01 0.07 12 1 0.16 0.09 -0.32 0.02 -0.05 -0.06 0.14 0.05 -0.14 13 16 0.13 0.01 0.00 0.31 0.07 0.26 -0.26 0.02 0.24 14 8 0.05 0.01 0.00 -0.34 0.25 -0.40 0.27 -0.02 -0.33 15 8 -0.07 0.02 0.05 -0.19 -0.32 -0.23 0.09 -0.11 -0.07 16 1 0.11 0.08 -0.15 -0.13 -0.09 0.14 0.02 0.27 0.12 17 1 0.10 0.07 -0.31 -0.05 -0.08 0.24 0.04 0.23 -0.32 18 1 -0.03 0.04 -0.10 -0.11 -0.03 0.17 -0.29 -0.15 0.17 19 1 0.03 0.00 -0.11 0.04 0.09 -0.03 0.16 -0.08 -0.24 10 11 12 A A A Frequencies -- 345.1965 419.0428 431.0491 Red. masses -- 2.6983 2.5914 2.5753 Frc consts -- 0.1894 0.2681 0.2819 IR Inten -- 12.1162 1.7485 9.7922 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.08 -0.10 0.04 -0.08 0.01 0.15 2 6 0.02 -0.03 -0.01 -0.02 0.06 -0.06 0.10 0.01 -0.13 3 6 0.06 -0.01 0.03 0.07 0.14 0.00 -0.04 -0.07 -0.01 4 6 0.06 -0.01 0.02 0.00 0.13 0.08 -0.10 -0.11 0.13 5 6 0.05 0.01 0.01 0.02 -0.02 0.09 -0.05 0.00 0.03 6 6 0.02 -0.02 0.01 0.04 -0.07 -0.11 0.07 0.07 -0.09 7 1 0.01 -0.02 0.02 -0.24 -0.18 0.19 -0.23 -0.03 0.44 8 1 0.01 -0.01 -0.03 -0.11 0.10 -0.11 0.28 0.03 -0.30 9 6 -0.02 0.24 0.06 0.10 -0.11 0.05 -0.08 0.02 0.01 10 6 -0.11 -0.16 -0.16 -0.10 0.03 -0.09 0.10 0.02 -0.02 11 1 0.06 0.01 0.00 0.08 -0.07 0.18 -0.05 0.04 -0.08 12 1 0.03 -0.04 0.01 0.17 -0.08 -0.29 0.26 0.18 -0.40 13 16 0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 14 8 -0.08 0.01 0.05 0.01 -0.01 0.03 0.01 0.00 0.00 15 8 -0.02 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 16 1 0.13 0.43 0.17 -0.07 -0.32 -0.07 -0.07 0.12 0.14 17 1 -0.16 0.35 -0.15 0.29 -0.23 0.22 -0.10 0.09 -0.15 18 1 -0.32 -0.06 -0.30 -0.33 0.09 -0.16 0.25 0.05 -0.10 19 1 -0.03 -0.41 -0.27 0.00 -0.18 -0.22 0.10 0.09 -0.01 13 14 15 A A A Frequencies -- 445.4754 488.3770 557.3599 Red. masses -- 2.8491 4.8065 6.8006 Frc consts -- 0.3331 0.6754 1.2447 IR Inten -- 4.0218 0.6655 1.6416 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.11 -0.18 0.04 0.24 -0.09 0.13 2 6 0.02 -0.01 -0.05 0.12 -0.16 0.03 0.13 0.30 0.15 3 6 -0.09 -0.02 0.22 0.18 -0.04 0.07 -0.14 0.07 -0.05 4 6 -0.12 0.01 0.18 -0.13 0.11 -0.11 -0.15 0.04 -0.06 5 6 0.08 0.04 -0.12 -0.18 -0.04 -0.08 -0.03 -0.34 -0.11 6 6 -0.09 -0.05 0.06 -0.15 -0.04 -0.14 0.22 -0.13 0.11 7 1 0.14 0.02 -0.24 0.15 -0.09 0.19 0.09 -0.23 -0.02 8 1 0.16 0.08 -0.35 0.01 -0.12 0.03 0.13 0.29 0.11 9 6 0.09 -0.02 -0.07 0.13 0.11 0.15 -0.14 0.03 -0.10 10 6 -0.06 0.03 -0.02 -0.06 0.20 0.01 -0.12 0.10 -0.07 11 1 0.35 0.11 -0.45 -0.15 -0.09 0.05 -0.02 -0.30 -0.15 12 1 -0.11 -0.07 0.11 -0.16 0.13 -0.13 0.17 0.13 0.13 13 16 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 14 8 0.06 -0.01 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.01 15 8 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 16 1 0.08 -0.01 -0.02 0.26 0.29 0.24 -0.15 0.03 -0.09 17 1 0.19 0.00 -0.20 -0.03 0.20 0.03 -0.11 0.04 -0.13 18 1 0.04 0.18 -0.29 0.11 0.12 0.13 -0.08 0.11 -0.08 19 1 -0.13 -0.11 0.04 -0.13 0.40 0.10 -0.12 0.12 -0.07 16 17 18 A A A Frequencies -- 673.7516 711.8804 764.6020 Red. masses -- 1.1262 2.7054 1.1244 Frc consts -- 0.3012 0.8078 0.3873 IR Inten -- 17.8075 1.2895 11.8985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.05 -0.01 0.06 0.01 0.00 -0.02 2 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 0.01 -0.02 3 6 0.00 0.00 0.00 -0.14 -0.04 0.23 -0.03 -0.01 0.05 4 6 -0.02 -0.01 0.03 0.13 0.06 -0.20 0.02 0.01 -0.03 5 6 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.02 0.01 -0.02 6 6 -0.02 0.00 0.02 0.03 0.01 -0.05 0.01 0.00 -0.02 7 1 0.08 0.03 -0.11 0.02 0.00 -0.05 -0.12 -0.05 0.17 8 1 0.03 0.01 -0.05 0.34 0.15 -0.57 -0.09 -0.03 0.14 9 6 0.00 0.00 -0.01 0.02 0.00 -0.06 -0.01 -0.05 0.02 10 6 0.05 0.04 -0.04 -0.01 -0.02 0.01 0.00 0.01 0.00 11 1 0.13 0.06 -0.23 -0.19 -0.08 0.31 -0.09 -0.04 0.16 12 1 0.04 0.03 -0.08 0.11 0.03 -0.16 -0.12 -0.06 0.19 13 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 14 8 -0.02 0.00 0.03 -0.01 0.00 0.00 0.00 0.01 0.01 15 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 16 1 0.03 0.00 -0.03 0.23 0.03 -0.22 -0.33 0.05 0.47 17 1 -0.02 -0.01 0.03 -0.04 0.00 0.00 0.34 0.08 -0.58 18 1 -0.35 -0.21 0.46 -0.12 -0.14 0.24 -0.10 -0.05 0.11 19 1 0.46 0.23 -0.49 0.00 0.06 0.01 0.08 0.04 -0.09 19 20 21 A A A Frequencies -- 815.5778 821.2009 854.1467 Red. masses -- 1.2428 5.8396 3.0203 Frc consts -- 0.4871 2.3202 1.2983 IR Inten -- 43.7350 3.0254 16.0264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 -0.21 0.27 -0.07 -0.04 0.04 -0.02 2 6 -0.03 -0.01 0.05 -0.11 -0.17 -0.11 -0.05 0.18 0.00 3 6 0.03 0.01 -0.05 0.10 -0.06 0.05 0.06 0.10 0.08 4 6 0.03 0.01 -0.05 -0.11 0.04 -0.06 0.00 -0.15 -0.02 5 6 -0.03 -0.02 0.05 0.00 -0.23 -0.06 -0.12 -0.08 -0.10 6 6 -0.03 -0.01 0.05 0.29 0.03 0.19 -0.06 0.00 -0.03 7 1 0.26 0.10 -0.41 -0.27 0.17 -0.12 -0.14 -0.05 -0.07 8 1 0.11 0.04 -0.18 0.01 -0.22 -0.01 -0.18 0.21 -0.01 9 6 0.00 -0.02 0.03 0.14 -0.01 0.09 0.12 0.07 0.08 10 6 -0.01 -0.01 0.00 -0.11 0.11 -0.05 0.07 -0.15 -0.01 11 1 0.16 0.06 -0.25 -0.11 -0.15 -0.14 -0.19 -0.03 -0.18 12 1 0.31 0.11 -0.47 0.27 -0.08 0.17 -0.09 0.14 -0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 14 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.07 0.02 15 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 -0.05 0.03 16 1 -0.24 0.01 0.30 0.30 0.13 0.12 0.08 -0.12 -0.12 17 1 0.16 0.04 -0.23 0.03 0.05 0.05 0.54 -0.03 0.03 18 1 0.06 0.00 -0.04 -0.02 0.05 0.05 0.47 -0.21 0.03 19 1 -0.12 -0.03 0.13 -0.13 0.28 -0.01 0.10 0.13 -0.01 22 23 24 A A A Frequencies -- 897.1828 910.1343 949.7517 Red. masses -- 1.5540 5.0649 1.5109 Frc consts -- 0.7370 2.4719 0.8030 IR Inten -- 3.2086 144.7892 4.4762 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 0.00 -0.02 0.05 -0.03 0.03 0.02 2 6 0.06 0.02 -0.09 0.00 -0.10 0.02 0.00 0.07 -0.02 3 6 -0.04 -0.02 0.07 0.03 -0.01 -0.07 0.01 -0.02 0.00 4 6 0.04 0.03 -0.06 0.00 0.03 0.01 0.02 0.00 0.01 5 6 -0.03 0.00 0.09 0.07 0.06 0.01 -0.03 -0.04 -0.08 6 6 -0.04 -0.02 0.06 0.03 -0.01 0.01 -0.05 -0.01 0.01 7 1 -0.18 -0.08 0.28 0.23 0.09 -0.20 0.03 0.03 -0.17 8 1 -0.32 -0.12 0.51 0.16 -0.08 -0.11 -0.10 0.03 0.12 9 6 -0.01 -0.02 -0.02 -0.09 -0.02 -0.04 0.03 -0.09 0.02 10 6 -0.02 0.00 -0.01 -0.05 0.07 0.01 0.07 0.04 0.09 11 1 0.29 0.11 -0.37 -0.02 -0.02 0.25 -0.16 -0.08 0.11 12 1 0.22 0.05 -0.33 0.04 -0.07 0.00 0.04 0.12 -0.16 13 16 -0.01 0.00 0.00 -0.06 -0.06 -0.07 0.00 0.00 0.00 14 8 0.00 0.03 0.00 0.03 0.35 0.06 0.00 0.01 0.00 15 8 0.00 -0.03 0.02 0.03 -0.24 0.15 0.00 -0.01 0.00 16 1 0.17 0.04 -0.12 0.12 -0.10 -0.35 0.35 0.25 0.12 17 1 -0.05 0.02 -0.07 0.22 0.02 -0.39 -0.28 0.08 -0.14 18 1 0.04 -0.02 0.02 0.17 0.20 -0.25 -0.32 0.23 -0.23 19 1 -0.06 0.05 0.05 0.07 0.14 -0.13 0.19 -0.50 -0.13 25 26 27 A A A Frequencies -- 958.5405 962.1133 985.6472 Red. masses -- 1.5507 1.5198 1.6888 Frc consts -- 0.8394 0.8289 0.9666 IR Inten -- 4.2262 4.3354 3.5000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.04 -0.03 0.05 0.08 0.03 -0.13 2 6 -0.04 0.10 0.05 0.04 0.04 -0.06 -0.06 -0.01 0.09 3 6 0.03 -0.02 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 -0.04 -0.02 0.03 -0.01 -0.01 0.02 5 6 0.01 0.04 0.08 0.10 0.07 -0.06 0.05 0.02 -0.06 6 6 0.02 -0.01 -0.06 -0.03 -0.02 0.06 -0.07 -0.03 0.11 7 1 -0.13 -0.11 -0.03 0.16 0.02 -0.33 -0.35 -0.14 0.51 8 1 0.05 0.16 -0.20 -0.23 -0.03 0.30 0.21 0.09 -0.34 9 6 0.03 -0.12 0.02 0.00 -0.02 0.00 0.01 -0.01 0.00 10 6 -0.03 -0.02 -0.05 -0.04 -0.03 -0.06 -0.01 0.00 -0.01 11 1 0.21 0.07 -0.14 -0.25 -0.09 0.50 -0.16 -0.06 0.26 12 1 -0.13 -0.18 0.20 0.20 -0.02 -0.27 0.27 0.09 -0.42 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 15 8 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 16 1 0.41 0.33 0.22 0.12 0.06 -0.01 0.00 0.03 0.07 17 1 -0.41 0.12 -0.20 -0.10 0.02 -0.02 -0.05 0.01 0.01 18 1 0.19 -0.13 0.11 0.21 -0.16 0.16 0.03 -0.01 0.00 19 1 -0.12 0.25 0.09 -0.07 0.34 0.03 0.01 0.04 -0.01 28 29 30 A A A Frequencies -- 1046.8279 1049.7877 1105.0345 Red. masses -- 1.3884 1.2480 1.8053 Frc consts -- 0.8964 0.8104 1.2989 IR Inten -- 92.8403 21.8906 5.0162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.17 0.02 2 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.04 0.05 0.03 3 6 -0.02 -0.01 0.03 0.01 0.00 -0.02 0.00 -0.04 0.00 4 6 -0.01 0.00 0.02 -0.02 -0.01 0.04 0.02 0.02 0.02 5 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.06 -0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 -0.09 7 1 -0.01 -0.01 -0.03 0.00 0.01 0.02 0.09 0.27 0.12 8 1 -0.05 0.00 0.06 0.03 -0.01 -0.02 0.50 -0.17 0.29 9 6 0.07 0.01 -0.06 -0.05 0.00 0.05 0.00 0.02 0.00 10 6 0.05 0.00 -0.05 0.08 0.03 -0.08 -0.01 -0.01 -0.01 11 1 -0.04 -0.01 0.01 -0.02 -0.01 0.02 0.46 -0.27 0.24 12 1 -0.01 0.03 0.00 0.00 0.03 -0.01 -0.05 -0.32 -0.11 13 16 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 14 8 0.02 0.07 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 8 0.01 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.38 0.05 0.45 0.27 -0.04 -0.33 -0.06 -0.03 0.00 17 1 -0.30 -0.06 0.43 0.25 0.04 -0.30 0.05 -0.02 0.04 18 1 -0.24 -0.15 0.26 -0.36 -0.17 0.35 0.05 -0.03 0.02 19 1 -0.27 -0.15 0.29 -0.38 -0.22 0.40 -0.01 0.05 0.00 31 32 33 A A A Frequencies -- 1166.5436 1186.8913 1194.4244 Red. masses -- 1.3620 13.9122 1.0701 Frc consts -- 1.0920 11.5470 0.8995 IR Inten -- 6.4916 170.0753 5.0209 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 -0.02 -0.06 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 3 6 -0.02 0.09 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.00 4 6 0.05 0.05 0.05 0.01 0.04 0.01 0.03 0.03 0.02 5 6 -0.01 -0.07 -0.03 0.00 -0.02 -0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.33 0.37 0.30 -0.03 -0.02 -0.03 -0.37 -0.40 -0.33 8 1 -0.28 0.08 -0.16 0.00 0.00 -0.04 0.24 -0.13 0.12 9 6 -0.02 -0.05 -0.01 0.00 -0.01 0.03 0.00 0.01 0.00 10 6 -0.01 -0.04 -0.02 -0.03 -0.06 0.02 -0.01 0.00 -0.01 11 1 0.26 -0.18 0.13 0.24 -0.13 0.12 0.25 -0.10 0.14 12 1 -0.10 0.55 0.07 -0.07 0.40 0.05 -0.11 0.62 0.08 13 16 0.00 -0.01 0.00 0.00 0.41 -0.14 0.00 -0.01 0.00 14 8 0.00 0.01 0.00 -0.07 -0.36 -0.07 0.00 0.01 0.00 15 8 0.00 0.01 -0.01 0.09 -0.45 0.33 0.00 0.01 -0.01 16 1 0.05 0.04 0.02 -0.04 0.00 0.06 -0.03 -0.03 -0.02 17 1 -0.18 0.04 -0.09 0.03 0.03 -0.13 0.03 -0.01 0.01 18 1 0.16 -0.10 0.07 0.10 -0.02 -0.06 0.03 -0.01 0.01 19 1 -0.01 0.06 0.01 0.12 0.11 -0.12 -0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.2544 1304.8730 1323.9303 Red. masses -- 1.3270 1.1592 1.1943 Frc consts -- 1.2655 1.1629 1.2334 IR Inten -- 1.5028 19.6884 24.0648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 -0.01 -0.03 0.03 -0.01 0.01 -0.04 0.00 3 6 -0.03 0.11 0.00 -0.04 -0.02 -0.03 -0.03 0.06 -0.01 4 6 0.06 0.05 0.06 -0.03 -0.04 -0.03 -0.04 0.03 -0.01 5 6 0.00 -0.03 -0.01 0.04 0.02 0.03 -0.04 0.01 -0.02 6 6 -0.01 -0.02 -0.01 0.01 -0.01 0.01 0.02 0.05 0.02 7 1 0.05 0.03 0.03 0.15 0.14 0.13 -0.07 -0.11 -0.07 8 1 0.56 -0.29 0.29 0.08 -0.03 0.04 0.07 -0.06 0.03 9 6 -0.01 -0.03 -0.01 -0.02 0.00 -0.02 -0.02 -0.01 -0.01 10 6 -0.01 -0.03 -0.02 0.00 0.00 0.01 -0.02 0.02 -0.01 11 1 -0.54 0.21 -0.30 0.08 -0.01 0.05 0.19 -0.08 0.11 12 1 -0.03 0.07 0.00 -0.02 0.19 0.03 0.06 -0.22 -0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.10 0.05 0.32 0.43 0.27 0.13 0.18 0.10 17 1 -0.07 0.00 -0.02 0.52 -0.27 0.34 0.12 -0.08 0.09 18 1 0.10 -0.05 0.03 -0.16 0.08 -0.10 0.48 -0.23 0.30 19 1 -0.01 0.09 0.02 -0.02 0.12 0.03 0.09 -0.59 -0.16 37 38 39 A A A Frequencies -- 1357.3156 1381.9685 1442.6279 Red. masses -- 1.8414 1.9175 6.5168 Frc consts -- 1.9987 2.1577 7.9908 IR Inten -- 6.2009 9.1031 29.6489 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.04 0.01 0.13 0.04 0.02 0.18 0.05 2 6 0.07 -0.10 0.02 0.05 -0.02 0.03 0.15 -0.19 0.05 3 6 -0.03 0.08 -0.01 0.04 -0.10 -0.01 -0.10 0.37 0.03 4 6 0.08 0.04 0.07 0.06 0.06 0.05 -0.24 -0.23 -0.21 5 6 -0.09 -0.03 -0.07 0.06 -0.03 0.03 0.20 0.03 0.14 6 6 -0.02 0.06 0.00 -0.05 -0.12 -0.06 -0.06 -0.16 -0.08 7 1 -0.27 -0.29 -0.25 -0.13 -0.05 -0.10 -0.27 -0.19 -0.23 8 1 -0.22 0.06 -0.12 -0.42 0.22 -0.21 -0.04 -0.03 -0.04 9 6 -0.06 -0.03 -0.04 -0.07 0.00 -0.05 0.05 -0.03 0.03 10 6 0.03 -0.07 0.00 -0.05 0.05 -0.02 0.05 0.00 0.03 11 1 0.11 -0.10 0.04 -0.46 0.19 -0.25 0.00 0.05 0.01 12 1 0.06 -0.41 -0.06 -0.09 0.19 -0.01 -0.12 0.39 0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.15 0.23 0.12 0.04 0.14 0.08 0.07 0.04 0.02 17 1 0.14 -0.12 0.10 0.22 -0.15 0.14 -0.23 0.13 -0.09 18 1 -0.25 0.09 -0.19 0.27 -0.09 0.17 -0.22 0.06 -0.11 19 1 -0.05 0.43 0.13 -0.01 -0.19 -0.07 0.01 -0.12 0.00 40 41 42 A A A Frequencies -- 1585.7934 1657.9667 1671.4094 Red. masses -- 8.6150 9.7338 9.7587 Frc consts -- 12.7643 15.7647 16.0624 IR Inten -- 111.9595 54.5522 14.4191 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.05 -0.24 -0.08 -0.17 0.27 0.15 0.21 2 6 -0.16 0.02 -0.09 0.18 0.05 0.13 -0.28 -0.04 -0.19 3 6 0.41 0.16 0.27 0.38 0.01 0.21 0.02 -0.02 0.01 4 6 0.15 -0.34 -0.01 -0.31 0.30 -0.09 -0.24 0.29 -0.05 5 6 -0.13 0.11 -0.05 0.12 -0.10 0.05 -0.20 0.27 -0.06 6 6 0.07 -0.09 0.02 -0.03 0.11 0.01 0.18 -0.38 0.02 7 1 0.09 0.03 0.06 -0.07 0.11 -0.02 0.17 -0.02 0.10 8 1 0.21 -0.13 0.08 0.10 0.06 0.07 -0.04 -0.14 -0.05 9 6 -0.26 -0.09 -0.23 -0.29 -0.04 -0.18 0.00 0.00 0.00 10 6 -0.10 0.22 -0.04 0.20 -0.26 0.05 0.20 -0.26 0.05 11 1 0.17 -0.03 0.09 -0.08 -0.02 -0.05 -0.04 0.19 0.03 12 1 0.06 -0.06 0.02 -0.05 0.15 0.01 0.16 -0.08 0.09 13 16 0.00 0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 8 -0.03 -0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.18 0.18 0.14 -0.13 0.14 -0.04 0.01 0.00 0.01 17 1 -0.13 -0.16 0.03 0.01 -0.17 0.00 0.01 -0.01 0.00 18 1 -0.07 0.15 0.03 -0.07 -0.14 -0.10 -0.03 -0.13 -0.09 19 1 -0.17 -0.04 0.01 0.17 0.03 0.08 0.17 0.02 0.09 43 44 45 A A A Frequencies -- 1738.3002 2708.5774 2713.1009 Red. masses -- 9.5959 1.0960 1.0945 Frc consts -- 17.0839 4.7373 4.7468 IR Inten -- 32.9325 39.4906 53.0350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 -0.06 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 -0.01 0.23 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 0.03 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.09 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.32 0.32 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.26 -0.34 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.26 0.08 0.00 0.00 0.00 0.01 -0.01 0.00 8 1 -0.03 0.18 0.03 0.00 0.01 0.00 0.02 0.05 0.02 9 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.02 0.08 -0.02 10 6 -0.01 0.02 0.00 0.05 0.04 0.06 0.00 0.00 0.00 11 1 0.11 0.13 0.10 0.01 0.05 0.02 0.00 0.01 0.00 12 1 0.10 0.22 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 -0.01 0.02 -0.03 0.02 0.42 -0.54 0.42 17 1 0.00 0.01 0.00 -0.01 -0.03 -0.01 -0.17 -0.52 -0.21 18 1 0.01 0.02 0.01 -0.04 -0.54 -0.29 0.00 0.03 0.02 19 1 -0.01 0.01 0.01 -0.58 0.07 -0.51 0.03 -0.01 0.03 46 47 48 A A A Frequencies -- 2743.7116 2746.8795 2755.2195 Red. masses -- 1.0701 1.0698 1.0723 Frc consts -- 4.7464 4.7558 4.7959 IR Inten -- 63.1259 54.5490 76.9622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 0.03 -0.03 0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.02 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 -0.04 -0.01 -0.01 -0.05 -0.02 0.00 -0.01 -0.01 6 6 0.02 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 -0.02 7 1 0.36 -0.43 0.12 -0.35 0.43 -0.12 -0.26 0.31 -0.09 8 1 0.10 0.38 0.16 -0.09 -0.32 -0.13 0.18 0.67 0.27 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.12 0.53 0.21 0.14 0.65 0.26 0.03 0.14 0.05 12 1 -0.31 -0.03 -0.21 -0.13 -0.01 -0.09 0.38 0.03 0.25 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.02 -0.02 0.02 -0.02 0.02 -0.06 0.09 -0.06 17 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.03 -0.10 -0.03 18 1 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.05 -0.03 19 1 0.03 0.00 0.02 0.04 0.00 0.04 0.04 0.00 0.03 49 50 51 A A A Frequencies -- 2763.0378 2764.8894 2772.8653 Red. masses -- 1.0675 1.0630 1.0550 Frc consts -- 4.8016 4.7881 4.7791 IR Inten -- 226.5093 253.2928 78.6490 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 2 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 6 6 0.04 0.00 0.02 -0.04 0.00 -0.02 0.01 0.00 0.01 7 1 -0.21 0.25 -0.07 0.12 -0.14 0.04 -0.10 0.12 -0.03 8 1 0.06 0.24 0.10 -0.03 -0.10 -0.04 0.05 0.18 0.07 9 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.03 -0.02 -0.04 10 6 0.02 -0.04 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 11 1 -0.04 -0.19 -0.07 0.05 0.22 0.09 -0.02 -0.11 -0.04 12 1 -0.45 -0.04 -0.30 0.44 0.04 0.29 -0.16 -0.01 -0.11 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.14 -0.21 0.14 0.25 -0.37 0.25 17 1 0.01 0.03 0.01 0.10 0.35 0.13 0.17 0.63 0.23 18 1 0.06 0.46 0.27 0.05 0.41 0.24 -0.03 -0.26 -0.15 19 1 -0.32 0.01 -0.29 -0.28 0.01 -0.25 0.17 -0.01 0.16 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1085.613642226.045752647.75632 X 0.99951 -0.01380 0.02826 Y 0.01299 0.99951 0.02865 Z -0.02864 -0.02827 0.99919 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07978 0.03891 0.03271 Rotational constants (GHZ): 1.66242 0.81074 0.68161 1 imaginary frequencies ignored. Zero-point vibrational energy 346591.5 (Joules/Mol) 82.83737 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.08 120.32 155.25 258.03 324.11 (Kelvin) 347.45 424.59 440.80 496.66 602.91 620.18 640.94 702.66 801.92 969.38 1024.24 1100.09 1173.43 1181.52 1228.92 1290.84 1309.48 1366.48 1379.12 1384.26 1418.12 1506.15 1510.41 1589.90 1678.39 1707.67 1718.51 1830.49 1877.42 1904.84 1952.87 1988.34 2075.62 2281.60 2385.44 2404.78 2501.02 3897.03 3903.54 3947.58 3952.14 3964.14 3975.39 3978.05 3989.53 Zero-point correction= 0.132010 (Hartree/Particle) Thermal correction to Energy= 0.142231 Thermal correction to Enthalpy= 0.143175 Thermal correction to Gibbs Free Energy= 0.095896 Sum of electronic and zero-point Energies= 0.126870 Sum of electronic and thermal Energies= 0.137092 Sum of electronic and thermal Enthalpies= 0.138036 Sum of electronic and thermal Free Energies= 0.090757 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.251 38.212 99.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.238 Vibrational 87.474 32.251 28.004 Vibration 1 0.597 1.973 4.418 Vibration 2 0.601 1.960 3.804 Vibration 3 0.606 1.943 3.306 Vibration 4 0.629 1.868 2.335 Vibration 5 0.650 1.803 1.916 Vibration 6 0.658 1.777 1.792 Vibration 7 0.689 1.683 1.445 Vibration 8 0.697 1.662 1.382 Vibration 9 0.724 1.585 1.188 Vibration 10 0.782 1.429 0.895 Vibration 11 0.792 1.403 0.855 Vibration 12 0.805 1.371 0.810 Vibration 13 0.844 1.276 0.688 Vibration 14 0.913 1.124 0.529 Q Log10(Q) Ln(Q) Total Bot 0.777893D-44 -44.109080 -101.564910 Total V=0 0.408375D+17 16.611059 38.248377 Vib (Bot) 0.100350D-57 -57.998484 -133.546446 Vib (Bot) 1 0.337288D+01 0.528001 1.215766 Vib (Bot) 2 0.246130D+01 0.391164 0.900689 Vib (Bot) 3 0.189887D+01 0.278495 0.641258 Vib (Bot) 4 0.112020D+01 0.049296 0.113509 Vib (Bot) 5 0.876133D+00 -0.057430 -0.132237 Vib (Bot) 6 0.811418D+00 -0.090755 -0.208972 Vib (Bot) 7 0.646199D+00 -0.189634 -0.436648 Vib (Bot) 8 0.618489D+00 -0.208668 -0.480476 Vib (Bot) 9 0.536135D+00 -0.270726 -0.623369 Vib (Bot) 10 0.419331D+00 -0.377443 -0.869094 Vib (Bot) 11 0.403889D+00 -0.393738 -0.906615 Vib (Bot) 12 0.386363D+00 -0.413004 -0.950977 Vib (Bot) 13 0.339985D+00 -0.468541 -1.078855 Vib (Bot) 14 0.279571D+00 -0.553507 -1.274498 Vib (V=0) 0.526811D+03 2.721655 6.266842 Vib (V=0) 1 0.390974D+01 0.592147 1.363470 Vib (V=0) 2 0.301157D+01 0.478793 1.102462 Vib (V=0) 3 0.246359D+01 0.391569 0.901621 Vib (V=0) 4 0.172672D+01 0.237223 0.546226 Vib (V=0) 5 0.150877D+01 0.178622 0.411292 Vib (V=0) 6 0.145310D+01 0.162296 0.373699 Vib (V=0) 7 0.131705D+01 0.119603 0.275396 Vib (V=0) 8 0.129532D+01 0.112376 0.258755 Vib (V=0) 9 0.123310D+01 0.091000 0.209534 Vib (V=0) 10 0.115256D+01 0.061665 0.141988 Vib (V=0) 11 0.114275D+01 0.057951 0.133437 Vib (V=0) 12 0.113188D+01 0.053802 0.123883 Vib (V=0) 13 0.110464D+01 0.043221 0.099519 Vib (V=0) 14 0.107285D+01 0.030540 0.070321 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.905503D+06 5.956890 13.716246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005661 0.000086693 0.000008579 2 6 -0.000023433 0.000002918 -0.000002055 3 6 0.000010300 0.000020800 0.000004624 4 6 0.000010298 -0.000069228 -0.000009917 5 6 -0.000047917 0.000054003 -0.000021669 6 6 0.000023354 -0.000080177 0.000001319 7 1 -0.000005410 -0.000030707 -0.000011120 8 1 0.000020224 -0.000009889 0.000006720 9 6 0.003079629 -0.001288743 -0.004068507 10 6 0.000107447 0.000125475 -0.000071083 11 1 0.000036854 -0.000009293 0.000018883 12 1 -0.000017638 0.000026589 0.000002663 13 16 -0.003092878 0.001276373 0.004069930 14 8 -0.000126336 -0.000062165 0.000096522 15 8 -0.000009539 -0.000001058 -0.000037981 16 1 -0.000006388 0.000009148 0.000022147 17 1 0.000026447 -0.000003395 -0.000004788 18 1 0.000025836 -0.000011401 -0.000011749 19 1 -0.000016510 -0.000035944 0.000007482 ------------------------------------------------------------------- Cartesian Forces: Max 0.004069930 RMS 0.000987242 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004854734 RMS 0.000503629 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00305 0.00573 0.00823 0.01059 0.01461 Eigenvalues --- 0.01714 0.01823 0.01997 0.02196 0.02289 Eigenvalues --- 0.02394 0.02865 0.03028 0.03420 0.03737 Eigenvalues --- 0.03880 0.04732 0.05299 0.05346 0.06046 Eigenvalues --- 0.06528 0.06859 0.10331 0.10930 0.10996 Eigenvalues --- 0.11111 0.11210 0.14069 0.14768 0.14943 Eigenvalues --- 0.16471 0.25960 0.26000 0.26143 0.26237 Eigenvalues --- 0.27237 0.27558 0.27762 0.28013 0.32120 Eigenvalues --- 0.36538 0.39424 0.42017 0.44550 0.50852 Eigenvalues --- 0.61228 0.64116 0.64768 0.710581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 63.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066593 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000007 Iteration 1 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 2.55756 0.00000 0.00000 0.00005 0.00005 2.55761 R2 2.74015 -0.00005 0.00000 -0.00020 -0.00020 2.73995 R3 2.06013 0.00001 0.00000 0.00006 0.00006 2.06018 R4 2.76049 0.00000 0.00000 -0.00003 -0.00003 2.76047 R5 2.05964 0.00001 0.00000 0.00003 0.00003 2.05967 R6 2.76628 0.00006 0.00000 -0.00005 -0.00005 2.76623 R7 2.59766 -0.00003 0.00000 0.00003 0.00003 2.59768 R8 2.76362 0.00001 0.00000 0.00000 0.00000 2.76361 R9 2.57558 0.00012 0.00000 0.00003 0.00003 2.57560 R10 2.55559 0.00001 0.00000 0.00009 0.00009 2.55567 R11 2.06069 0.00000 0.00000 -0.00003 -0.00003 2.06066 R12 2.05619 0.00000 0.00000 0.00000 0.00000 2.05618 R13 4.28406 0.00485 0.00000 0.00000 0.00000 4.28406 R14 2.05202 -0.00001 0.00000 -0.00003 -0.00003 2.05199 R15 2.04943 0.00000 0.00000 0.00001 0.00001 2.04944 R16 4.15740 0.00049 0.00000 0.00000 0.00000 4.15740 R17 2.04655 -0.00001 0.00000 -0.00008 -0.00008 2.04647 R18 2.04812 0.00002 0.00000 0.00007 0.00007 2.04820 R19 2.73773 -0.00001 0.00000 -0.00010 -0.00010 2.73763 R20 2.69807 -0.00003 0.00000 -0.00012 -0.00012 2.69795 A1 2.10869 0.00002 0.00000 0.00006 0.00006 2.10875 A2 2.12182 -0.00004 0.00000 -0.00036 -0.00036 2.12147 A3 2.05266 0.00002 0.00000 0.00030 0.00030 2.05296 A4 2.12306 0.00001 0.00000 0.00001 0.00001 2.12307 A5 2.11801 -0.00003 0.00000 -0.00022 -0.00022 2.11779 A6 2.04212 0.00002 0.00000 0.00020 0.00020 2.04232 A7 2.05261 -0.00002 0.00000 -0.00009 -0.00009 2.05252 A8 2.10155 0.00008 0.00000 0.00001 0.00001 2.10155 A9 2.12256 -0.00005 0.00000 0.00012 0.00012 2.12267 A10 2.05779 0.00000 0.00000 0.00010 0.00010 2.05789 A11 2.11775 0.00015 0.00000 0.00009 0.00009 2.11784 A12 2.10225 -0.00015 0.00000 -0.00019 -0.00019 2.10206 A13 2.12481 0.00000 0.00000 -0.00007 -0.00007 2.12475 A14 2.03911 0.00004 0.00000 0.00042 0.00042 2.03953 A15 2.11924 -0.00004 0.00000 -0.00035 -0.00035 2.11888 A16 2.09914 0.00000 0.00000 -0.00001 -0.00001 2.09913 A17 2.05599 0.00003 0.00000 0.00033 0.00033 2.05632 A18 2.12802 -0.00003 0.00000 -0.00031 -0.00031 2.12771 A19 1.68638 -0.00022 0.00000 0.00009 0.00009 1.68647 A20 2.13681 -0.00003 0.00000 0.00002 0.00002 2.13683 A21 2.11494 0.00006 0.00000 -0.00025 -0.00025 2.11470 A22 1.57712 -0.00010 0.00000 -0.00052 -0.00052 1.57661 A23 1.80066 0.00027 0.00000 0.00042 0.00042 1.80107 A24 1.96039 0.00000 0.00000 0.00023 0.00023 1.96062 A25 1.68052 0.00036 0.00000 -0.00003 -0.00003 1.68049 A26 2.13616 0.00000 0.00000 -0.00009 -0.00009 2.13607 A27 2.17053 -0.00003 0.00000 -0.00021 -0.00021 2.17031 A28 1.80103 -0.00039 0.00000 0.00072 0.00072 1.80175 A29 1.29330 0.00009 0.00000 -0.00060 -0.00060 1.29270 A30 1.97361 0.00003 0.00000 0.00029 0.00029 1.97391 A31 1.69340 -0.00054 0.00000 0.00051 0.00051 1.69390 A32 1.84235 0.00016 0.00000 -0.00060 -0.00060 1.84175 A33 2.26879 0.00013 0.00000 0.00061 0.00061 2.26940 A34 2.09487 0.00032 0.00000 -0.00017 -0.00017 2.09470 D1 0.01407 -0.00001 0.00000 0.00016 0.00016 0.01422 D2 -3.12724 -0.00007 0.00000 0.00000 0.00000 -3.12724 D3 -3.13284 0.00003 0.00000 0.00023 0.00023 -3.13261 D4 0.00904 -0.00003 0.00000 0.00007 0.00007 0.00911 D5 0.00234 0.00005 0.00000 -0.00023 -0.00023 0.00211 D6 3.13618 0.00002 0.00000 -0.00035 -0.00035 3.13582 D7 -3.13414 0.00001 0.00000 -0.00030 -0.00030 -3.13445 D8 -0.00030 -0.00002 0.00000 -0.00043 -0.00043 -0.00073 D9 -0.01182 -0.00008 0.00000 -0.00011 -0.00011 -0.01193 D10 -3.03336 -0.00014 0.00000 -0.00039 -0.00039 -3.03375 D11 3.12949 -0.00002 0.00000 0.00005 0.00005 3.12954 D12 0.10795 -0.00008 0.00000 -0.00023 -0.00023 0.10772 D13 -0.00565 0.00014 0.00000 0.00012 0.00012 -0.00553 D14 -3.03629 0.00014 0.00000 0.00015 0.00015 -3.03614 D15 3.01435 0.00020 0.00000 0.00040 0.00040 3.01475 D16 -0.01629 0.00020 0.00000 0.00043 0.00043 -0.01586 D17 1.84013 0.00032 0.00000 0.00040 0.00040 1.84053 D18 -2.79085 0.00005 0.00000 -0.00015 -0.00015 -2.79101 D19 -0.07582 0.00012 0.00000 -0.00009 -0.00009 -0.07591 D20 -1.17651 0.00026 0.00000 0.00012 0.00012 -1.17639 D21 0.47569 -0.00001 0.00000 -0.00043 -0.00043 0.47526 D22 -3.09246 0.00006 0.00000 -0.00037 -0.00037 -3.09282 D23 0.02192 -0.00010 0.00000 -0.00020 -0.00020 0.02172 D24 -3.12744 -0.00005 0.00000 -0.00006 -0.00006 -3.12750 D25 3.05359 -0.00009 0.00000 -0.00022 -0.00022 3.05338 D26 -0.09577 -0.00003 0.00000 -0.00008 -0.00008 -0.09585 D27 1.00279 0.00041 0.00000 0.00002 0.00002 1.00281 D28 2.92241 0.00019 0.00000 0.00085 0.00085 2.92326 D29 -0.30649 0.00006 0.00000 0.00075 0.00075 -0.30574 D30 -2.02505 0.00041 0.00000 0.00003 0.00003 -2.02502 D31 -0.10543 0.00019 0.00000 0.00086 0.00086 -0.10456 D32 2.94885 0.00005 0.00000 0.00077 0.00077 2.94962 D33 -0.02058 0.00001 0.00000 0.00025 0.00025 -0.02033 D34 3.12909 0.00004 0.00000 0.00038 0.00038 3.12947 D35 3.12914 -0.00005 0.00000 0.00010 0.00010 3.12924 D36 -0.00438 -0.00002 0.00000 0.00023 0.00023 -0.00415 D37 1.12065 -0.00010 0.00000 -0.00110 -0.00110 1.11955 D38 -1.23466 -0.00004 0.00000 -0.00179 -0.00179 -1.23645 D39 -1.02131 -0.00004 0.00000 -0.00106 -0.00106 -1.02237 D40 2.90656 0.00003 0.00000 -0.00174 -0.00174 2.90482 D41 -2.99444 -0.00004 0.00000 -0.00121 -0.00121 -2.99565 D42 0.93343 0.00002 0.00000 -0.00189 -0.00189 0.93154 D43 -0.69291 0.00013 0.00000 -0.00119 -0.00119 -0.69409 D44 -2.88169 0.00012 0.00000 -0.00129 -0.00129 -2.88298 D45 1.47112 0.00000 0.00000 -0.00136 -0.00136 1.46976 D46 -0.24732 0.00012 0.00000 0.00135 0.00135 -0.24597 D47 1.79711 -0.00013 0.00000 0.00134 0.00134 1.79845 Item Value Threshold Converged? 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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 Fri Feb 23 11:47:48 2018.