Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9260. 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 30-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------- ex3endoprod ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21493 0.23259 0.01524 C -1.09616 -0.43971 0.01516 C -1.09643 -1.92716 0.0152 C 0.21447 -2.59986 0.01516 C 1.37284 -1.91292 0.01518 C 1.37308 -0.45472 0.01524 H 0.19962 1.32252 0.01528 H 0.19882 -3.68979 0.01512 H 2.34006 -2.41263 0.01516 H 2.34046 0.04468 0.01529 C -2.22671 -2.6538 0.01527 H -3.19198 -2.34796 0.39071 C -2.19731 0.3047 0.02466 H -2.20924 1.38409 0.02482 H -3.20382 0.07056 0.41921 H -2.23892 -3.73327 0.01512 S -2.77406 -1.97179 -1.26579 O -1.98458 -3.14067 -1.81727 O -2.6891 -0.52273 -1.15552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 estimate D2E/DX2 ! ! R2 R(1,6) 1.3467 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4874 estimate D2E/DX2 ! ! R5 R(2,13) 1.3292 estimate D2E/DX2 ! ! R6 R(3,4) 1.4734 estimate D2E/DX2 ! ! R7 R(3,11) 1.3437 estimate D2E/DX2 ! ! R8 R(4,5) 1.3467 estimate D2E/DX2 ! ! R9 R(4,8) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4582 estimate D2E/DX2 ! ! R11 R(5,9) 1.0887 estimate D2E/DX2 ! ! R12 R(6,10) 1.0887 estimate D2E/DX2 ! ! R13 R(11,12) 1.0799 estimate D2E/DX2 ! ! R14 R(11,16) 1.0795 estimate D2E/DX2 ! ! R15 R(11,17) 1.5511 estimate D2E/DX2 ! ! R16 R(13,14) 1.0795 estimate D2E/DX2 ! ! R17 R(13,15) 1.1061 estimate D2E/DX2 ! ! R18 R(13,19) 1.5229 estimate D2E/DX2 ! ! R19 R(17,18) 1.5145 estimate D2E/DX2 ! ! R20 R(17,19) 1.4557 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.1653 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.3426 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.4922 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.1578 estimate D2E/DX2 ! ! A5 A(1,2,13) 118.7918 estimate D2E/DX2 ! ! A6 A(3,2,13) 124.0486 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1549 estimate D2E/DX2 ! ! A8 A(2,3,11) 122.7469 estimate D2E/DX2 ! ! A9 A(4,3,11) 120.0982 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.1658 estimate D2E/DX2 ! ! A11 A(3,4,8) 116.3425 estimate D2E/DX2 ! ! A12 A(5,4,8) 121.4917 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.6784 estimate D2E/DX2 ! ! A14 A(4,5,9) 122.0083 estimate D2E/DX2 ! ! A15 A(6,5,9) 117.3133 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6778 estimate D2E/DX2 ! ! A17 A(1,6,10) 122.0085 estimate D2E/DX2 ! ! A18 A(5,6,10) 117.3137 estimate D2E/DX2 ! ! A19 A(3,11,12) 126.7783 estimate D2E/DX2 ! ! A20 A(3,11,16) 123.3843 estimate D2E/DX2 ! ! A21 A(3,11,17) 93.3829 estimate D2E/DX2 ! ! A22 A(12,11,16) 105.851 estimate D2E/DX2 ! ! A23 A(12,11,17) 81.2102 estimate D2E/DX2 ! ! A24 A(16,11,17) 115.8217 estimate D2E/DX2 ! ! A25 A(2,13,14) 124.6924 estimate D2E/DX2 ! ! A26 A(2,13,15) 129.6286 estimate D2E/DX2 ! ! A27 A(2,13,19) 87.5755 estimate D2E/DX2 ! ! A28 A(14,13,15) 101.6279 estimate D2E/DX2 ! ! A29 A(14,13,19) 122.6721 estimate D2E/DX2 ! ! A30 A(15,13,19) 82.39 estimate D2E/DX2 ! ! A31 A(11,17,18) 77.14 estimate D2E/DX2 ! ! A32 A(11,17,19) 110.7647 estimate D2E/DX2 ! ! A33 A(18,17,19) 139.9442 estimate D2E/DX2 ! ! A34 A(13,19,17) 128.1977 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0048 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.5329 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9962 estimate D2E/DX2 ! ! D4 D(7,1,2,13) -0.4681 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0005 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9991 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9994 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0002 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0066 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 179.9933 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -179.5074 estimate D2E/DX2 ! ! D12 D(13,2,3,11) 0.4925 estimate D2E/DX2 ! ! D13 D(1,2,13,14) 0.5015 estimate D2E/DX2 ! ! D14 D(1,2,13,15) -152.5642 estimate D2E/DX2 ! ! D15 D(1,2,13,19) 129.3918 estimate D2E/DX2 ! ! D16 D(3,2,13,14) 179.9947 estimate D2E/DX2 ! ! D17 D(3,2,13,15) 26.929 estimate D2E/DX2 ! ! D18 D(3,2,13,19) -51.115 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0044 estimate D2E/DX2 ! ! D20 D(2,3,4,8) -179.9961 estimate D2E/DX2 ! ! D21 D(11,3,4,5) -179.9955 estimate D2E/DX2 ! ! D22 D(11,3,4,8) 0.004 estimate D2E/DX2 ! ! D23 D(2,3,11,12) -25.7222 estimate D2E/DX2 ! ! D24 D(2,3,11,16) 179.9887 estimate D2E/DX2 ! ! D25 D(2,3,11,17) 55.8286 estimate D2E/DX2 ! ! D26 D(4,3,11,12) 154.2777 estimate D2E/DX2 ! ! D27 D(4,3,11,16) -0.0114 estimate D2E/DX2 ! ! D28 D(4,3,11,17) -124.1715 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9994 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9995 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0021 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9983 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9985 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.0011 estimate D2E/DX2 ! ! D37 D(3,11,17,18) 89.529 estimate D2E/DX2 ! ! D38 D(3,11,17,19) -49.3298 estimate D2E/DX2 ! ! D39 D(12,11,17,18) -143.7618 estimate D2E/DX2 ! ! D40 D(12,11,17,19) 77.3793 estimate D2E/DX2 ! ! D41 D(16,11,17,18) -40.3341 estimate D2E/DX2 ! ! D42 D(16,11,17,19) -179.193 estimate D2E/DX2 ! ! D43 D(2,13,19,17) 51.9903 estimate D2E/DX2 ! ! D44 D(14,13,19,17) -177.4977 estimate D2E/DX2 ! ! D45 D(15,13,19,17) -78.5295 estimate D2E/DX2 ! ! D46 D(11,17,19,13) -2.1467 estimate D2E/DX2 ! ! D47 D(18,17,19,13) -96.7979 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 0.214934 0.232587 0.015239 2 6 0 -1.096161 -0.439706 0.015162 3 6 0 -1.096429 -1.927155 0.015198 4 6 0 0.214474 -2.599862 0.015157 5 6 0 1.372838 -1.912924 0.015178 6 6 0 1.373078 -0.454720 0.015242 7 1 0 0.199621 1.322516 0.015277 8 1 0 0.198823 -3.689785 0.015118 9 1 0 2.340062 -2.412632 0.015158 10 1 0 2.340463 0.044676 0.015285 11 6 0 -2.226713 -2.653803 0.015267 12 1 0 -3.191982 -2.347956 0.390711 13 6 0 -2.197310 0.304704 0.024660 14 1 0 -2.209243 1.384094 0.024821 15 1 0 -3.203816 0.070556 0.419212 16 1 0 -2.238917 -3.733273 0.015116 17 16 0 -2.774061 -1.971788 -1.265789 18 8 0 -1.984584 -3.140667 -1.817268 19 8 0 -2.689097 -0.522735 -1.155518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473414 0.000000 3 C 2.526689 1.487449 0.000000 4 C 2.832449 2.526665 1.473432 0.000000 5 C 2.438024 2.875122 2.469308 1.346733 0.000000 6 C 1.346733 2.469285 2.875157 2.438031 1.458204 7 H 1.090037 2.187345 3.498586 3.922406 3.441585 8 H 3.922405 3.498571 2.187360 1.090035 2.129682 9 H 3.393133 3.962331 3.470614 2.133818 1.088683 10 H 2.133819 3.470592 3.962366 3.393142 2.183689 11 C 3.780594 2.486036 1.343711 2.441783 3.675006 12 H 4.290368 2.859182 2.170121 3.436341 4.600854 13 C 2.413340 1.329198 2.488619 3.775354 4.202847 14 H 2.683784 2.136655 3.493254 4.663304 4.868442 15 H 3.446346 2.205864 2.931750 4.356502 5.004319 16 H 4.663628 3.486183 2.137134 2.702545 4.044557 17 S 3.928662 2.608344 2.111248 3.311592 4.340635 18 O 4.424342 3.382644 2.370519 2.913093 4.017150 19 O 3.220959 1.978593 2.424781 3.757082 4.449997 6 7 8 9 10 6 C 0.000000 7 H 2.129688 0.000000 8 H 3.441587 5.012301 0.000000 9 H 2.183684 4.304976 2.493196 0.000000 10 H 1.088683 2.493207 4.304976 2.457308 0.000000 11 C 4.218348 4.658134 2.637515 4.573139 5.304798 12 H 4.956319 5.011615 3.665943 5.545154 6.039336 13 C 3.650272 2.604094 4.658057 5.288833 4.545227 14 H 4.026705 2.409670 5.616327 5.925488 4.742780 15 H 4.624616 3.648829 5.087378 6.088027 5.559034 16 H 4.878055 5.613152 2.438128 4.765621 5.936634 17 S 4.597966 4.619129 3.664734 5.290503 5.644965 18 O 4.674002 5.296128 2.902833 4.752934 5.675446 19 O 4.228069 3.622209 4.443049 5.498603 5.195114 11 12 13 14 15 11 C 0.000000 12 H 1.079928 0.000000 13 C 2.958669 2.856566 0.000000 14 H 4.037947 3.876577 1.079456 0.000000 15 H 2.922334 2.418709 1.106142 1.694138 0.000000 16 H 1.079539 1.722936 4.038203 5.117463 3.945053 17 S 1.551077 1.749329 2.679611 3.639593 2.682366 18 O 1.911504 2.638441 3.912612 4.890524 4.098820 19 O 2.475074 2.444412 1.522935 2.293351 1.759746 16 17 18 19 16 H 0.000000 17 S 2.242750 0.000000 18 O 1.942550 1.514490 0.000000 19 O 3.446825 1.455725 2.790666 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 1.926515 1.178428 -0.193837 2 6 0 0.540459 0.955459 0.253468 3 6 0 0.133584 -0.448420 0.529298 4 6 0 1.151733 -1.494915 0.331252 5 6 0 2.401726 -1.210181 -0.081222 6 6 0 2.800609 0.166113 -0.351529 7 1 0 2.210450 2.211996 -0.392072 8 1 0 0.839406 -2.518757 0.537108 9 1 0 3.152030 -1.985491 -0.226713 10 1 0 3.824215 0.333789 -0.682204 11 6 0 -1.101490 -0.779441 0.942306 12 1 0 -1.793921 -0.149176 1.480405 13 6 0 -0.263001 2.004755 0.395583 14 1 0 0.021188 3.027327 0.198586 15 1 0 -1.135317 2.140240 1.062111 16 1 0 -1.407831 -1.794511 1.145269 17 16 0 -1.789155 -0.095413 -0.268091 18 8 0 -1.545005 -1.503161 -0.770403 19 8 0 -1.283063 1.256962 -0.452715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9073301 1.0373385 0.7529377 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.640585582100 2.226906161649 -0.366298046699 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.021319085537 1.805555435313 0.478984529623 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 0.252437109670 -0.847390809911 1.000227422538 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 2.176459953188 -2.824979858890 0.625975633082 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 4.538604271511 -2.286910162448 -0.153487846566 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 5.292384250373 0.313908785490 -0.664293412030 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 4.177144429674 4.180067320967 -0.740908392631 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 1.586248229495 -4.759761039820 1.014986421715 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 5.956474238874 -3.752034274370 -0.428425202322 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 H10 Shell 10 S 6 bf 28 - 28 7.226719153653 0.630769229388 -1.289178614645 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 C11 Shell 11 SP 6 bf 29 - 32 -2.081514607315 -1.472930950129 1.780700401077 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -3.390018639102 -0.281901528868 2.797560433498 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 C13 Shell 13 SP 6 bf 34 - 37 -0.496999849437 3.788437812455 0.747543750227 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 H14 Shell 14 S 6 bf 38 - 38 0.040038908864 5.720819589283 0.375273977568 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 H15 Shell 15 S 6 bf 39 - 39 -2.145438867320 4.044467599901 2.007098425745 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -2.660414583164 -3.391134144218 2.164244621593 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.381013094876 -0.180305103738 -0.506619388567 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 O18 Shell 18 SP 6 bf 50 - 53 -2.919636657484 -2.840562802119 -1.455850292187 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 O19 Shell 19 SP 6 bf 54 - 57 -2.424638108357 2.375314105415 -0.855506712934 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 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 357.4306700854 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=1902639. 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) = 0.249164893817 A.U. after 24 cycles NFock= 23 Conv=0.45D-08 -V/T= 1.0071 ********************************************************************** 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 -- -1.30471 -1.13762 -1.07730 -1.02087 -0.97056 Alpha occ. eigenvalues -- -0.92593 -0.87857 -0.80135 -0.78193 -0.71309 Alpha occ. eigenvalues -- -0.66744 -0.64124 -0.61541 -0.61212 -0.55547 Alpha occ. eigenvalues -- -0.54986 -0.52323 -0.52183 -0.51244 -0.48522 Alpha occ. eigenvalues -- -0.45543 -0.45113 -0.44062 -0.42846 -0.39691 Alpha occ. eigenvalues -- -0.36633 -0.35340 -0.31686 -0.29554 Alpha virt. eigenvalues -- -0.01462 0.00084 0.02269 0.04274 0.05965 Alpha virt. eigenvalues -- 0.09445 0.12895 0.13231 0.13580 0.15431 Alpha virt. eigenvalues -- 0.16218 0.16577 0.17500 0.18342 0.18949 Alpha virt. eigenvalues -- 0.19957 0.20284 0.21377 0.21862 0.21942 Alpha virt. eigenvalues -- 0.23058 0.23244 0.23641 0.28053 0.28717 Alpha virt. eigenvalues -- 0.30347 0.31531 0.31856 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.30471 -1.13762 -1.07730 -1.02087 -0.97056 1 1 C 1S 0.01862 0.07857 0.37208 -0.04822 0.32260 2 1PX -0.02387 -0.04803 -0.03030 -0.12319 0.04691 3 1PY -0.00746 0.00659 -0.10420 0.11188 -0.02234 4 1PZ 0.00437 0.00970 0.02329 0.02717 -0.01360 5 2 C 1S 0.15849 0.23156 0.36053 0.26404 0.06658 6 1PX -0.09679 -0.09194 0.07692 -0.12012 0.10443 7 1PY -0.03996 0.09232 -0.02150 0.16474 0.13280 8 1PZ 0.00445 -0.01288 -0.00716 0.03312 -0.05898 9 3 C 1S 0.28298 -0.05106 0.27847 0.01224 -0.34218 10 1PX -0.15757 0.06974 0.11396 -0.09467 0.03409 11 1PY 0.02709 0.11017 0.02208 0.09161 0.09041 12 1PZ -0.01583 -0.01671 -0.02153 0.03049 -0.06373 13 4 C 1S 0.05463 -0.04055 0.31606 -0.25447 -0.27750 14 1PX -0.04688 0.03084 0.05133 -0.10526 0.06786 15 1PY 0.02822 0.00463 0.10067 -0.03183 -0.02385 16 1PZ 0.00292 -0.00648 -0.02296 0.03565 -0.02802 17 5 C 1S 0.00686 0.00153 0.33120 -0.34495 -0.03827 18 1PX -0.01265 0.00542 -0.08370 0.05226 0.09814 19 1PY 0.00468 0.00938 0.08282 -0.04451 0.09087 20 1PZ 0.00192 -0.00198 0.01821 -0.01182 -0.04211 21 6 C 1S 0.00410 0.02097 0.34641 -0.27371 0.26026 22 1PX -0.00878 -0.01507 -0.11890 0.04056 -0.03651 23 1PY -0.00055 0.01022 -0.00105 0.06492 0.10011 24 1PZ 0.00207 0.00269 0.03776 -0.01941 0.00003 25 7 H 1S 0.00484 0.03552 0.12292 0.01440 0.14545 26 8 H 1S 0.02408 -0.02695 0.09370 -0.08260 -0.12763 27 9 H 1S -0.00060 -0.00066 0.09906 -0.12516 -0.01346 28 10 H 1S -0.00096 0.00459 0.10445 -0.09937 0.10973 29 11 C 1S 0.42323 -0.23330 0.04577 0.09806 -0.25477 30 1PX -0.01188 0.03837 0.09310 -0.00109 -0.15894 31 1PY 0.10365 0.04732 -0.00910 0.00884 -0.03352 32 1PZ -0.14777 0.07191 0.00318 0.01029 -0.06713 33 12 H 1S 0.19586 -0.07515 -0.00893 0.04750 -0.09986 34 13 C 1S 0.12729 0.33509 0.18286 0.43012 0.07721 35 1PX -0.02684 -0.05248 0.09910 0.06856 0.05462 36 1PY -0.09213 -0.11674 -0.04703 -0.04088 0.01223 37 1PZ -0.01413 -0.06430 0.00076 0.00815 -0.02411 38 14 H 1S 0.02321 0.10502 0.07595 0.18028 0.05369 39 15 H 1S 0.06740 0.14644 0.04103 0.15973 0.00505 40 16 H 1S 0.12974 -0.11891 0.01790 0.03953 -0.08025 41 17 S 1S 0.55038 -0.10304 -0.17270 -0.15265 0.22099 42 1PX 0.20080 0.03302 -0.00304 -0.01817 -0.01939 43 1PY -0.02919 0.36565 -0.10186 -0.18497 -0.14111 44 1PZ 0.12136 -0.04029 0.03044 0.08180 -0.16821 45 1D 0 -0.01140 -0.02202 0.01593 0.02778 -0.02780 46 1D+1 0.01989 -0.00844 0.00608 0.01131 -0.01889 47 1D-1 -0.00802 -0.00425 0.00557 0.01452 0.03184 48 1D+2 -0.03448 -0.00591 0.03480 0.04028 -0.05374 49 1D-2 0.00785 0.04535 -0.01814 -0.02559 0.00442 50 18 O 1S 0.18392 -0.30646 -0.01546 0.06520 0.47484 51 1PX 0.01279 0.01886 0.01353 -0.00307 -0.05932 52 1PY 0.14749 -0.12372 -0.03093 -0.00847 0.17114 53 1PZ 0.09835 -0.09302 0.00077 0.02388 0.01440 54 19 O 1S 0.30296 0.60044 -0.27061 -0.32002 0.07056 55 1PX 0.02278 0.07795 0.09727 0.18484 -0.00503 56 1PY -0.16210 -0.02412 0.11245 0.20552 -0.03702 57 1PZ 0.08778 0.10804 0.01409 0.08956 -0.03356 6 7 8 9 10 O O O O O Eigenvalues -- -0.92593 -0.87857 -0.80135 -0.78193 -0.71309 1 1 C 1S -0.33754 0.11322 0.09716 0.30737 -0.04858 2 1PX -0.08377 -0.15685 0.20695 -0.06732 0.18396 3 1PY 0.03974 0.02635 -0.03531 0.18031 -0.01557 4 1PZ 0.01685 0.04323 -0.06631 0.00758 -0.03665 5 2 C 1S -0.03551 0.27628 -0.25292 -0.06391 -0.18915 6 1PX -0.13205 0.08847 -0.00384 0.23238 -0.06395 7 1PY 0.05759 -0.16918 -0.05093 0.21447 -0.00311 8 1PZ 0.01604 -0.02058 -0.02778 -0.07161 0.08837 9 3 C 1S -0.02011 0.31095 0.17585 -0.20863 0.11745 10 1PX 0.12359 0.12893 -0.04321 0.08204 0.02251 11 1PY -0.08190 0.06628 -0.23412 -0.21698 -0.11874 12 1PZ -0.05218 -0.06822 0.06127 0.01508 -0.02752 13 4 C 1S 0.34592 0.06878 0.05329 0.30503 0.11293 14 1PX 0.10155 -0.17706 -0.23508 0.01442 -0.14348 15 1PY -0.02839 0.08667 0.02111 -0.14139 0.01836 16 1PZ -0.03137 0.04020 0.07241 0.01870 0.03605 17 5 C 1S 0.26728 -0.30801 -0.24196 -0.09355 -0.13750 18 1PX -0.11962 -0.11015 -0.00567 -0.22105 -0.04203 19 1PY -0.12856 -0.02398 0.09055 -0.17837 0.06104 20 1PZ 0.05014 0.03373 -0.00839 0.08925 0.00464 21 6 C 1S -0.23068 -0.25776 0.17280 -0.25194 0.12246 22 1PX 0.03237 -0.07877 0.02265 -0.12226 0.07082 23 1PY -0.18747 0.12229 0.17652 0.19412 0.09679 24 1PZ 0.00894 0.00955 -0.02762 0.01817 -0.02613 25 7 H 1S -0.14574 0.03534 0.06308 0.23168 0.00634 26 8 H 1S 0.15106 0.01590 0.06274 0.21455 0.06585 27 9 H 1S 0.12234 -0.17472 -0.14708 -0.06509 -0.10736 28 10 H 1S -0.10490 -0.14963 0.10994 -0.16781 0.11011 29 11 C 1S -0.21481 -0.21941 0.12543 0.09201 -0.19745 30 1PX 0.03196 0.21635 0.20330 -0.18746 0.16569 31 1PY -0.08639 -0.00054 -0.17760 -0.11618 0.10816 32 1PZ -0.05875 -0.08456 0.02616 0.07028 -0.16923 33 12 H 1S -0.15334 -0.20889 -0.06663 0.10627 -0.16280 34 13 C 1S 0.20998 -0.23391 0.00796 0.05253 0.24366 35 1PX -0.06202 0.14019 -0.23125 0.07672 -0.04293 36 1PY 0.00833 -0.11576 0.08037 0.14960 0.28823 37 1PZ -0.02269 -0.02681 -0.08408 -0.01135 0.21518 38 14 H 1S 0.09110 -0.13892 0.02364 0.12272 0.24954 39 15 H 1S 0.10246 -0.18553 0.07454 0.00890 0.24036 40 16 H 1S -0.05447 -0.12715 0.12496 0.13405 -0.19375 41 17 S 1S -0.00016 0.00575 -0.28997 0.10191 0.26423 42 1PX 0.00615 0.07797 0.03227 -0.09814 0.01282 43 1PY -0.14340 0.03631 -0.09259 0.03799 0.09794 44 1PZ -0.16563 -0.20055 -0.04656 0.04853 -0.08438 45 1D 0 -0.02800 -0.03689 -0.01320 0.00717 -0.02164 46 1D+1 -0.01372 -0.01083 0.00271 -0.00926 0.00256 47 1D-1 0.03763 0.01001 0.00870 -0.02266 0.01692 48 1D+2 -0.02928 -0.01427 -0.00327 -0.02587 -0.00557 49 1D-2 -0.00367 0.01231 -0.01892 -0.00075 -0.00546 50 18 O 1S 0.43248 0.14395 0.25519 -0.09923 -0.19047 51 1PX -0.02012 0.02090 0.04553 -0.02551 0.01526 52 1PY 0.10268 0.05134 -0.06109 -0.01035 0.12718 53 1PZ -0.00024 -0.05255 0.02141 0.04985 -0.03615 54 19 O 1S 0.10711 0.02344 0.32098 0.07154 -0.26018 55 1PX 0.09709 -0.03509 0.09880 -0.13735 -0.19153 56 1PY 0.10563 -0.17204 0.29235 -0.00639 -0.19286 57 1PZ 0.02282 -0.12960 0.01254 -0.04766 0.05782 11 12 13 14 15 O O O O O Eigenvalues -- -0.66744 -0.64124 -0.61541 -0.61212 -0.55547 1 1 C 1S 0.00586 0.07671 0.20240 -0.08257 0.03840 2 1PX -0.00273 0.21935 0.04623 0.11066 -0.16933 3 1PY 0.23079 0.07234 0.20457 0.01797 0.19733 4 1PZ -0.03829 -0.12104 -0.00113 0.02772 0.06096 5 2 C 1S 0.00290 -0.06988 -0.09892 0.12137 0.12784 6 1PX -0.07685 -0.22007 0.09972 -0.14375 0.15427 7 1PY 0.27507 -0.00954 -0.13442 0.06968 -0.11689 8 1PZ -0.05118 -0.07201 0.07497 0.21573 0.03361 9 3 C 1S 0.00224 -0.10883 0.11247 -0.02480 0.09525 10 1PX -0.28218 -0.07095 -0.21666 0.09688 0.19717 11 1PY -0.15695 0.06287 0.13848 0.05838 -0.00586 12 1PZ 0.05336 -0.11194 0.13807 0.16189 -0.05655 13 4 C 1S -0.04745 0.15112 -0.13099 0.13523 -0.01928 14 1PX -0.05433 0.06920 0.17711 -0.06350 -0.23435 15 1PY -0.18670 -0.21397 -0.03516 -0.17093 -0.02959 16 1PZ 0.01928 -0.03664 -0.02433 0.11185 0.08404 17 5 C 1S 0.10627 -0.06798 0.16937 -0.11176 -0.00320 18 1PX 0.22394 -0.12750 0.08507 0.00954 0.32210 19 1PY -0.14244 -0.18248 -0.24971 -0.05516 -0.13762 20 1PZ -0.06071 0.03863 0.01617 0.04171 -0.07436 21 6 C 1S 0.03115 0.01292 -0.18457 0.11314 -0.04206 22 1PX 0.21580 0.05184 -0.08324 0.22467 0.27949 23 1PY -0.05490 0.24782 0.06688 0.10703 -0.08205 24 1PZ -0.06644 -0.06435 0.03526 -0.04503 -0.05950 25 7 H 1S 0.14745 0.12293 0.23935 -0.02017 0.11013 26 8 H 1S 0.09922 0.17485 -0.08599 0.19892 0.06925 27 9 H 1S 0.21721 -0.01043 0.23732 -0.02852 0.23211 28 10 H 1S 0.15103 0.07315 -0.14376 0.21605 0.16948 29 11 C 1S 0.07997 -0.13572 0.02861 0.01857 -0.09143 30 1PX 0.28880 -0.06448 0.25489 -0.05770 -0.08436 31 1PY -0.13907 0.18697 0.28322 0.01857 -0.17017 32 1PZ -0.09307 -0.18413 0.02919 0.32359 -0.11011 33 12 H 1S -0.18195 -0.04647 0.03481 0.18551 -0.10267 34 13 C 1S 0.02618 -0.09586 -0.05356 0.01565 -0.07053 35 1PX 0.30543 -0.15574 -0.17822 0.12712 -0.18454 36 1PY -0.02147 -0.31104 0.13469 -0.22217 -0.08648 37 1PZ -0.10817 -0.10376 0.14599 0.22025 0.08626 38 14 H 1S 0.06650 -0.24943 0.01380 -0.13875 -0.13810 39 15 H 1S -0.19933 -0.04695 0.15136 0.02909 0.11519 40 16 H 1S 0.05742 -0.17827 -0.18108 0.05948 0.06224 41 17 S 1S -0.05256 0.04286 -0.11814 -0.07566 0.11243 42 1PX 0.15437 0.10462 0.03814 -0.11228 -0.18161 43 1PY 0.02978 -0.10756 0.08307 0.18105 -0.09081 44 1PZ -0.15276 0.12455 0.02942 -0.01667 0.05374 45 1D 0 -0.02359 0.01887 0.00273 -0.01224 -0.02603 46 1D+1 -0.00247 0.01538 0.02363 -0.01477 0.00444 47 1D-1 -0.03249 0.02858 0.02883 0.01631 0.02728 48 1D+2 0.01458 0.04865 0.00496 -0.04379 -0.04175 49 1D-2 0.00364 0.00376 -0.01215 0.04495 -0.03273 50 18 O 1S -0.07864 -0.12478 0.23877 0.32206 -0.15182 51 1PX 0.10569 0.02411 0.03272 -0.06596 -0.10908 52 1PY 0.01648 0.07471 -0.10532 -0.19900 0.12834 53 1PZ 0.01065 0.02363 -0.13961 -0.14075 0.16379 54 19 O 1S -0.00065 -0.11648 0.00036 -0.06581 0.04930 55 1PX 0.09221 0.34458 -0.17085 -0.18883 -0.21035 56 1PY -0.18223 0.04875 0.04534 -0.23363 0.24157 57 1PZ -0.23433 0.22981 0.11754 0.09342 0.19593 16 17 18 19 20 O O O O O Eigenvalues -- -0.54986 -0.52323 -0.52183 -0.51244 -0.48522 1 1 C 1S -0.07184 -0.01023 -0.00098 0.01995 0.07817 2 1PX -0.02263 0.03098 0.27160 -0.05859 -0.02637 3 1PY 0.12523 0.44958 0.11751 0.01407 -0.00542 4 1PZ -0.03360 -0.08997 -0.01744 0.11825 -0.11349 5 2 C 1S 0.00797 -0.11750 -0.00641 -0.04166 -0.09146 6 1PX 0.00920 -0.09803 -0.21828 0.07073 -0.00394 7 1PY -0.10989 0.12022 -0.08189 0.34015 -0.07814 8 1PZ -0.05628 -0.03870 0.20628 0.09600 -0.17840 9 3 C 1S 0.10954 0.05725 0.07511 -0.04242 0.02079 10 1PX 0.12342 0.16775 0.05669 -0.12794 0.15434 11 1PY 0.09788 -0.18890 0.13861 -0.24258 -0.11366 12 1PZ 0.00846 -0.07928 0.13607 0.27436 -0.00444 13 4 C 1S 0.08362 0.02821 -0.05121 0.03122 -0.01360 14 1PX -0.04306 -0.00602 0.23504 -0.04576 -0.28007 15 1PY 0.02116 0.43896 0.19171 -0.00383 -0.00873 16 1PZ 0.03876 -0.07640 0.00563 0.14752 0.08434 17 5 C 1S -0.05691 0.06713 0.05488 0.02002 0.02157 18 1PX 0.00608 -0.12439 -0.13268 0.02360 0.28252 19 1PY -0.05380 0.20307 -0.12401 0.25925 0.01539 20 1PZ 0.01491 -0.00646 0.12864 0.06976 -0.12105 21 6 C 1S 0.02273 -0.05542 -0.05384 0.03974 -0.04094 22 1PX 0.26506 0.15157 0.01593 -0.11471 -0.19193 23 1PY 0.01426 -0.20135 0.17840 -0.18755 -0.09909 24 1PZ -0.09279 -0.04930 0.04058 0.14721 -0.01758 25 7 H 1S 0.05473 0.32740 0.13283 -0.01282 0.05267 26 8 H 1S 0.03357 -0.28626 -0.20225 0.04017 0.07355 27 9 H 1S 0.00022 -0.12817 0.01449 -0.12075 0.16801 28 10 H 1S 0.21019 0.06097 -0.01003 -0.11250 -0.16992 29 11 C 1S -0.01787 -0.03031 0.05766 0.00413 -0.00928 30 1PX -0.12367 -0.07776 0.04739 0.23981 -0.05178 31 1PY 0.41367 0.00553 -0.23385 0.24899 -0.01579 32 1PZ 0.12920 -0.01436 0.20254 0.05223 0.35884 33 12 H 1S 0.25508 0.03351 -0.02567 0.03090 0.16918 34 13 C 1S -0.01900 -0.01610 0.04053 -0.01894 0.01591 35 1PX 0.10880 0.03622 -0.02024 0.04439 -0.18676 36 1PY 0.22871 -0.07938 -0.10127 -0.26222 0.01641 37 1PZ -0.26244 -0.03528 0.10743 -0.00731 -0.04749 38 14 H 1S 0.20787 -0.04001 -0.06412 -0.19381 -0.00467 39 15 H 1S -0.16905 -0.04921 0.05297 -0.04804 0.08810 40 16 H 1S -0.22786 -0.01073 0.17356 -0.20230 0.04451 41 17 S 1S 0.04974 -0.02080 0.07048 0.10572 0.05617 42 1PX -0.09747 0.02720 -0.10656 -0.16277 0.06706 43 1PY -0.08339 0.07183 -0.12667 -0.08134 0.03407 44 1PZ -0.01251 0.12131 -0.28733 -0.05524 -0.20832 45 1D 0 0.07991 -0.00718 -0.01556 0.01393 0.01172 46 1D+1 0.00138 -0.00088 -0.02367 0.01784 -0.03763 47 1D-1 -0.00381 0.00109 0.01938 0.06959 0.06034 48 1D+2 0.04758 -0.00467 -0.02693 -0.00719 0.01287 49 1D-2 -0.01597 0.02508 0.00805 -0.02740 0.07050 50 18 O 1S -0.00465 0.10215 -0.21544 -0.08429 -0.03020 51 1PX -0.12355 0.03559 -0.18550 -0.16348 -0.04634 52 1PY 0.08663 -0.15009 0.32373 0.23728 0.17573 53 1PZ -0.16089 0.00347 0.00424 -0.10800 -0.26851 54 19 O 1S 0.11220 -0.05826 0.04041 0.04068 -0.13592 55 1PX 0.07016 0.05165 0.04073 -0.08616 0.36512 56 1PY 0.23721 -0.13373 0.04800 0.22658 -0.26089 57 1PZ -0.32266 0.18853 -0.23442 0.09336 0.07490 21 22 23 24 25 O O O O O Eigenvalues -- -0.45543 -0.45113 -0.44062 -0.42846 -0.39691 1 1 C 1S -0.00395 0.01962 -0.01222 0.01093 -0.03860 2 1PX 0.32379 0.00045 -0.14688 -0.07217 0.15958 3 1PY -0.11061 0.13383 -0.13017 -0.20806 0.04603 4 1PZ 0.07230 0.37568 0.09438 0.09926 0.03591 5 2 C 1S -0.06517 -0.02567 -0.00258 -0.01068 0.02972 6 1PX -0.18944 0.16743 0.17885 0.16364 -0.13883 7 1PY 0.05836 -0.07924 -0.00924 0.24195 -0.04907 8 1PZ 0.14250 0.17031 -0.15989 0.00645 0.07100 9 3 C 1S 0.09323 -0.07333 0.00288 -0.02569 -0.00378 10 1PX 0.19283 0.08250 -0.03289 0.10335 0.05048 11 1PY -0.09876 0.07773 -0.03422 -0.31324 0.10260 12 1PZ 0.03759 0.08125 0.16369 -0.05971 -0.09543 13 4 C 1S -0.02622 0.02084 -0.02013 0.00846 -0.00710 14 1PX -0.16886 0.06759 0.21021 -0.05070 -0.03106 15 1PY 0.14776 -0.05253 0.11260 0.30826 -0.05073 16 1PZ 0.19429 0.27563 0.13054 -0.09070 -0.01904 17 5 C 1S 0.03228 -0.01736 -0.02309 -0.01391 0.00723 18 1PX 0.28928 0.10326 -0.07417 -0.00228 0.03809 19 1PY -0.13715 0.14734 -0.15600 -0.30802 0.04683 20 1PZ 0.11738 0.33904 0.24330 -0.01039 0.00695 21 6 C 1S -0.03274 0.00152 -0.00338 -0.03033 0.00764 22 1PX -0.19757 0.18307 0.21301 0.11102 -0.04753 23 1PY 0.17483 -0.08695 0.16598 0.27028 -0.01193 24 1PZ 0.23000 0.38982 0.03864 -0.04351 0.10852 25 7 H 1S -0.02723 0.06136 -0.15371 -0.20649 0.05240 26 8 H 1S -0.05880 0.07783 -0.12891 -0.24036 0.04796 27 9 H 1S 0.24800 -0.07552 0.00813 0.17973 -0.00275 28 10 H 1S -0.20774 0.03459 0.17756 0.11797 -0.06878 29 11 C 1S -0.08497 -0.01255 0.01579 0.02995 -0.00463 30 1PX -0.09439 -0.12155 0.18791 -0.06410 -0.08991 31 1PY 0.03733 0.02186 -0.10392 0.12300 -0.07642 32 1PZ -0.14015 -0.07465 0.11976 -0.00903 0.11801 33 12 H 1S -0.03107 0.00118 -0.07056 0.10830 0.05721 34 13 C 1S 0.04592 -0.03324 -0.03461 0.03299 -0.01854 35 1PX 0.21548 -0.11382 -0.01316 -0.00558 0.16158 36 1PY -0.00584 0.07935 0.13333 -0.14458 0.03517 37 1PZ -0.15573 0.11478 -0.30762 0.17282 -0.18789 38 14 H 1S 0.09928 0.00031 0.14078 -0.14886 0.10275 39 15 H 1S -0.19944 0.09279 -0.15014 0.10836 -0.20055 40 16 H 1S -0.05543 -0.00747 0.05367 -0.08452 0.06104 41 17 S 1S 0.05325 -0.07535 0.05501 -0.03725 -0.05169 42 1PX -0.12736 0.26244 -0.03648 0.15587 0.15099 43 1PY 0.01041 -0.06045 0.04617 -0.00977 0.03322 44 1PZ 0.19164 0.02704 0.00750 -0.02464 -0.05451 45 1D 0 -0.00553 0.02013 -0.06125 0.05211 0.00184 46 1D+1 0.01119 -0.01575 0.00587 -0.01556 -0.02461 47 1D-1 -0.03444 -0.03634 0.09323 -0.01264 0.09551 48 1D+2 -0.00125 0.02530 -0.04658 0.03012 -0.03929 49 1D-2 0.02274 0.01275 0.05807 -0.05212 -0.11337 50 18 O 1S 0.05325 -0.02250 0.00251 -0.00301 -0.02213 51 1PX -0.14191 0.22050 -0.17332 0.32154 0.54232 52 1PY -0.21396 0.01542 0.06371 0.09428 0.33143 53 1PZ 0.16260 0.05583 -0.03670 -0.13222 -0.19104 54 19 O 1S 0.02738 0.02462 -0.07366 0.01390 -0.00988 55 1PX 0.01361 0.28270 0.09985 0.00779 -0.32171 56 1PY -0.00518 -0.12666 -0.13613 0.04352 0.19352 57 1PZ 0.02652 -0.12921 0.48677 -0.13123 0.32222 26 27 28 29 30 O O O O V Eigenvalues -- -0.36633 -0.35340 -0.31686 -0.29554 -0.01462 1 1 C 1S -0.00408 0.00394 0.00468 0.01022 -0.00425 2 1PX 0.01167 0.13460 -0.00499 0.03079 0.07102 3 1PY -0.00790 0.04881 0.00712 0.01932 0.02502 4 1PZ 0.03882 0.49241 0.02997 0.16106 0.18442 5 2 C 1S -0.03609 -0.01598 -0.02380 0.00792 0.03465 6 1PX 0.11200 0.05839 0.17041 -0.03403 -0.11861 7 1PY 0.02201 0.00022 -0.02021 -0.02748 0.03578 8 1PZ 0.26962 0.12035 0.43927 -0.11847 -0.26895 9 3 C 1S -0.00907 0.02432 -0.02709 0.00618 -0.04893 10 1PX 0.09155 -0.10655 0.16567 -0.01390 0.16500 11 1PY 0.01707 -0.02904 0.06791 -0.00508 0.03601 12 1PZ 0.16359 -0.24004 0.42292 0.07737 0.35787 13 4 C 1S 0.01337 -0.00095 -0.01347 -0.01211 0.01797 14 1PX -0.07126 -0.14195 0.02046 -0.03350 0.03136 15 1PY -0.01302 -0.05935 -0.01246 -0.02274 0.03461 16 1PZ -0.14131 -0.48469 0.00406 -0.17310 0.15821 17 5 C 1S -0.00721 -0.00030 -0.00152 0.00542 -0.00511 18 1PX -0.06293 -0.09431 -0.08917 -0.04759 -0.09198 19 1PY -0.03362 -0.03278 -0.02874 -0.01309 -0.03265 20 1PZ -0.27324 -0.28876 -0.28008 -0.10530 -0.34013 21 6 C 1S 0.00003 0.00011 -0.00489 -0.00165 0.00241 22 1PX -0.05124 0.10608 -0.07394 0.05339 0.01805 23 1PY -0.01564 0.03207 -0.03854 0.01384 0.01328 24 1PZ -0.15699 0.33054 -0.27872 0.15234 0.07319 25 7 H 1S -0.00868 -0.00433 0.00754 0.00232 -0.00385 26 8 H 1S 0.00891 0.00528 0.00366 -0.00474 -0.00199 27 9 H 1S 0.01191 -0.00291 -0.00524 -0.00632 0.00738 28 10 H 1S -0.00269 0.00462 0.00671 0.00631 -0.00546 29 11 C 1S -0.04452 0.04275 -0.01545 -0.11948 0.05759 30 1PX 0.00010 -0.00160 0.00601 0.20958 -0.11432 31 1PY 0.15201 -0.04384 -0.11780 0.03722 0.03963 32 1PZ 0.12532 -0.01347 -0.11864 0.32605 -0.11118 33 12 H 1S 0.09547 -0.01373 -0.15407 0.10135 -0.06162 34 13 C 1S -0.03504 -0.01166 -0.01841 0.03090 0.06147 35 1PX 0.14024 0.00399 -0.02653 -0.15065 -0.19655 36 1PY 0.09580 0.02259 0.02704 -0.05229 -0.07094 37 1PZ 0.09572 -0.04371 -0.09791 -0.18284 -0.29401 38 14 H 1S 0.08721 0.02741 0.03749 -0.03187 -0.06454 39 15 H 1S -0.07353 -0.04379 -0.09201 0.03006 0.08848 40 16 H 1S -0.11105 0.04662 0.06176 -0.06234 0.02298 41 17 S 1S -0.29532 0.00529 0.27492 0.25378 -0.05744 42 1PX 0.21473 -0.05315 -0.06272 -0.26251 0.41644 43 1PY -0.18370 0.00437 0.03798 0.14281 0.09111 44 1PZ 0.07171 -0.03231 0.08261 -0.09804 -0.10678 45 1D 0 -0.10744 0.01947 0.07763 -0.05271 0.03957 46 1D+1 -0.01162 0.02252 -0.00988 -0.06069 0.03783 47 1D-1 0.06247 0.01689 -0.02470 -0.01137 -0.05695 48 1D+2 -0.17444 0.02790 0.13669 0.04402 -0.09349 49 1D-2 0.07376 0.04327 -0.02680 -0.06126 -0.01360 50 18 O 1S -0.04861 -0.00708 0.00311 0.04459 -0.00127 51 1PX -0.08975 -0.26906 0.21289 0.36168 -0.17160 52 1PY 0.27325 -0.03478 -0.14749 -0.13213 -0.04114 53 1PZ 0.47279 -0.26325 -0.24019 0.52685 0.02962 54 19 O 1S 0.13948 0.00729 -0.01763 -0.12270 -0.16048 55 1PX 0.07515 0.07852 0.26010 0.07126 -0.29814 56 1PY -0.20387 -0.01286 0.08521 0.04472 0.02511 57 1PZ 0.17113 0.07923 0.02548 -0.10663 -0.11958 31 32 33 34 35 V V V V V Eigenvalues -- 0.00084 0.02269 0.04274 0.05965 0.09445 1 1 C 1S -0.00762 0.00895 -0.01657 0.00674 -0.00947 2 1PX -0.03880 0.12967 0.08384 0.00425 0.13048 3 1PY -0.01482 0.04616 0.02426 0.00614 0.04195 4 1PZ -0.16205 0.46685 0.17317 0.04120 0.36411 5 2 C 1S 0.02535 0.01195 -0.01198 0.03922 0.01362 6 1PX -0.12646 -0.06745 -0.02018 0.02994 -0.09580 7 1PY -0.06531 -0.03983 0.01179 0.04332 -0.03227 8 1PZ -0.35172 -0.15691 -0.14289 0.22225 -0.31142 9 3 C 1S -0.00180 0.04538 -0.04662 -0.00907 -0.02112 10 1PX 0.12619 -0.13108 0.04705 -0.01310 0.12154 11 1PY 0.03291 -0.03875 0.01664 -0.03192 0.03569 12 1PZ 0.37127 -0.17296 -0.17919 -0.03599 0.27359 13 4 C 1S -0.01331 -0.00263 -0.00693 -0.00543 -0.00250 14 1PX -0.02645 0.13694 0.06765 -0.06356 -0.11658 15 1PY -0.03098 0.04188 0.00732 -0.03263 -0.03797 16 1PZ -0.13670 0.43433 0.16597 -0.22216 -0.37862 17 5 C 1S 0.00082 0.00470 -0.00603 0.00326 0.00203 18 1PX -0.04932 -0.08063 -0.01362 0.08451 0.12834 19 1PY -0.01756 -0.02869 -0.00438 0.03075 0.04989 20 1PZ -0.15454 -0.23538 -0.08716 0.28559 0.40767 21 6 C 1S 0.00248 0.00010 0.00073 0.00161 -0.00281 22 1PX 0.10507 -0.09903 -0.03584 -0.05798 -0.12073 23 1PY 0.03649 -0.03775 -0.01101 -0.01856 -0.03856 24 1PZ 0.35121 -0.32420 -0.11792 -0.18461 -0.40475 25 7 H 1S 0.00606 0.00047 -0.00390 0.00017 -0.00189 26 8 H 1S 0.00195 -0.01016 0.00359 -0.00293 0.01075 27 9 H 1S -0.00360 -0.00217 -0.00169 -0.00375 -0.00079 28 10 H 1S -0.00290 0.00373 -0.00773 0.00150 -0.00336 29 11 C 1S -0.00502 0.02149 -0.15927 -0.04279 0.05676 30 1PX 0.04375 -0.03046 0.24472 0.05817 -0.02799 31 1PY -0.05081 -0.00327 -0.12707 -0.08473 0.06297 32 1PZ -0.08103 -0.13316 0.40138 -0.00247 -0.00293 33 12 H 1S -0.10988 0.07416 -0.10824 -0.01745 -0.09422 34 13 C 1S -0.02671 -0.00062 -0.04278 0.06639 -0.02354 35 1PX 0.10440 -0.00534 0.15252 -0.25848 0.07980 36 1PY 0.03695 0.00033 0.05042 -0.06131 0.01819 37 1PZ 0.17788 0.00393 0.20099 -0.37649 0.09872 38 14 H 1S 0.00722 0.01257 -0.02674 -0.04585 0.00297 39 15 H 1S 0.06366 0.03795 0.00010 0.08144 0.03141 40 16 H 1S -0.01641 -0.02010 -0.00109 -0.00244 -0.00412 41 17 S 1S -0.07304 -0.15081 0.24154 -0.10794 0.02675 42 1PX -0.26794 -0.39171 0.36286 -0.01123 0.01114 43 1PY -0.10375 0.01456 -0.03995 0.23752 -0.20584 44 1PZ 0.42292 0.05900 0.45149 0.42810 -0.09272 45 1D 0 -0.03636 -0.05652 -0.00860 -0.07559 0.03163 46 1D+1 -0.05702 -0.00908 -0.09901 -0.08004 0.02697 47 1D-1 0.03782 0.00187 0.12829 0.07473 -0.06319 48 1D+2 -0.05741 -0.03873 0.05478 -0.16399 0.02550 49 1D-2 0.01857 -0.01073 0.02107 -0.02609 0.04939 50 18 O 1S 0.02975 0.03321 0.00460 0.09701 -0.05375 51 1PX 0.14536 0.12650 -0.11503 -0.06078 0.05189 52 1PY 0.21828 0.16552 -0.04634 0.28412 -0.11077 53 1PZ -0.16601 -0.04177 -0.03986 -0.05541 -0.02766 54 19 O 1S 0.11100 0.04775 0.01425 -0.12427 0.05914 55 1PX 0.05176 0.04764 0.01911 -0.08998 -0.04780 56 1PY -0.14674 -0.17450 0.23475 -0.13514 -0.01538 57 1PZ -0.08518 -0.02022 -0.08896 -0.29387 0.07830 36 37 38 39 40 V V V V V Eigenvalues -- 0.12895 0.13231 0.13580 0.15431 0.16218 1 1 C 1S -0.00732 -0.05646 -0.16343 0.09415 -0.09159 2 1PX 0.04901 0.12012 0.33197 -0.19018 0.07496 3 1PY -0.01694 0.09574 0.02927 0.00644 0.14654 4 1PZ 0.05102 -0.04402 -0.11936 0.06984 -0.03688 5 2 C 1S -0.03479 -0.19193 0.08361 -0.19025 0.30523 6 1PX 0.03252 0.24783 0.35305 -0.16235 -0.02893 7 1PY -0.16126 0.44486 -0.00722 0.23698 -0.02314 8 1PZ -0.13248 -0.12247 -0.06582 -0.00726 0.01276 9 3 C 1S -0.02964 0.21905 0.02441 0.38959 -0.23171 10 1PX 0.10100 0.01413 0.39281 -0.05907 -0.23888 11 1PY -0.08924 0.52173 -0.07758 0.08265 0.00706 12 1PZ 0.10609 -0.05202 -0.13409 0.11500 0.11501 13 4 C 1S -0.03850 0.06409 -0.14259 -0.11450 0.11245 14 1PX 0.03396 -0.05676 0.25798 0.03353 -0.14611 15 1PY -0.06632 0.13746 -0.19737 -0.12900 0.20171 16 1PZ -0.08101 -0.00626 -0.04158 -0.03322 0.00543 17 5 C 1S -0.00879 0.02091 -0.00251 -0.01436 0.18031 18 1PX 0.02357 0.04398 0.09131 -0.07459 0.04750 19 1PY -0.01663 0.10997 0.01103 -0.13442 0.36915 20 1PZ 0.04995 -0.02101 -0.03923 0.05739 -0.04887 21 6 C 1S -0.00745 -0.01632 -0.00299 0.08748 -0.13059 22 1PX 0.00178 0.02045 0.07700 -0.09843 0.06703 23 1PY -0.04449 0.11694 -0.02159 -0.08270 0.39783 24 1PZ -0.04419 -0.02152 -0.00834 0.02769 -0.06407 25 7 H 1S 0.02995 -0.13864 -0.00097 -0.02897 -0.12337 26 8 H 1S -0.01327 0.12452 0.02659 -0.02045 0.07933 27 9 H 1S -0.02724 0.04989 -0.10172 -0.03973 0.11287 28 10 H 1S -0.00457 -0.05281 -0.11886 0.06915 -0.05418 29 11 C 1S 0.00487 0.01642 0.06152 -0.33869 -0.11188 30 1PX 0.02324 -0.06775 0.31881 -0.09009 0.07108 31 1PY -0.03696 0.12835 -0.06437 -0.35247 -0.20347 32 1PZ -0.24456 0.01783 -0.15379 -0.13227 -0.11494 33 12 H 1S 0.19088 -0.16581 0.28749 0.46341 0.28172 34 13 C 1S 0.00786 -0.00189 0.06233 -0.03649 -0.22569 35 1PX 0.19553 0.10175 0.13305 0.02671 0.00485 36 1PY -0.01745 0.13175 -0.07584 0.12307 0.14988 37 1PZ 0.25183 -0.03871 -0.16434 -0.02352 -0.02714 38 14 H 1S 0.02559 -0.22701 -0.08689 -0.12017 0.02776 39 15 H 1S -0.09001 0.12937 0.20338 0.04103 0.15742 40 16 H 1S 0.07697 0.20851 -0.04254 -0.13605 -0.12133 41 17 S 1S -0.03357 -0.02322 -0.00130 0.02451 0.01247 42 1PX 0.05317 -0.06843 -0.00552 0.07639 0.04075 43 1PY 0.60213 0.14545 -0.14760 -0.07564 -0.00796 44 1PZ -0.07117 -0.01530 -0.02897 -0.00250 -0.01438 45 1D 0 0.07982 -0.00876 -0.01247 -0.01827 -0.00075 46 1D+1 0.04897 0.03435 -0.00166 -0.09936 -0.02714 47 1D-1 0.14698 0.04325 -0.03609 0.01610 0.02759 48 1D+2 0.00591 0.01482 -0.00561 0.01486 0.03095 49 1D-2 -0.23905 -0.04440 0.04591 0.04759 0.00199 50 18 O 1S 0.11904 0.03802 -0.03875 -0.03289 -0.01294 51 1PX -0.14872 0.00856 0.01604 -0.01144 -0.02368 52 1PY 0.21338 0.07926 -0.06605 -0.06127 -0.02334 53 1PZ 0.12951 0.04446 -0.04561 -0.04040 -0.01472 54 19 O 1S -0.08247 -0.00511 0.02576 0.01018 0.01197 55 1PX 0.23060 0.09018 -0.03824 -0.01326 0.03215 56 1PY 0.25014 0.02326 -0.07749 0.01918 0.03504 57 1PZ 0.02366 0.02295 0.01749 0.01567 0.02754 41 42 43 44 45 V V V V V Eigenvalues -- 0.16577 0.17500 0.18342 0.18949 0.19957 1 1 C 1S 0.11970 -0.08007 -0.03006 0.10629 -0.07722 2 1PX -0.27557 -0.01425 0.20465 -0.25193 -0.05594 3 1PY 0.04904 -0.08067 -0.11583 -0.07137 0.09370 4 1PZ 0.08476 0.00565 -0.03751 0.07473 0.00602 5 2 C 1S -0.12942 0.18598 -0.09870 -0.42644 -0.04404 6 1PX -0.29250 -0.18042 0.29006 -0.02794 0.01711 7 1PY 0.16795 0.11067 -0.02714 -0.33503 0.15649 8 1PZ 0.05015 0.07571 -0.12404 0.06234 -0.01377 9 3 C 1S -0.16478 -0.30181 -0.16868 -0.12461 0.12324 10 1PX 0.37675 0.07091 -0.16559 -0.00735 0.05254 11 1PY 0.16933 0.11931 0.33382 0.09304 0.01151 12 1PZ -0.14280 -0.05118 0.05416 -0.01817 -0.01568 13 4 C 1S 0.00979 0.10541 0.13377 -0.00313 -0.07172 14 1PX 0.11582 -0.20538 -0.26376 -0.04490 0.02894 15 1PY 0.04385 0.08820 0.21829 0.11006 -0.05331 16 1PZ -0.03865 0.05317 0.04040 0.00465 -0.00208 17 5 C 1S -0.02839 -0.19429 -0.09079 -0.00037 -0.00001 18 1PX 0.11853 -0.15887 -0.13278 -0.02802 -0.03352 19 1PY 0.14313 -0.28906 -0.10593 0.14551 -0.02637 20 1PZ -0.05244 0.08020 0.05954 -0.00813 0.01264 21 6 C 1S -0.03748 0.18118 -0.01640 -0.16135 0.09469 22 1PX -0.05162 -0.13512 0.05768 -0.07745 -0.08944 23 1PY 0.17147 -0.28714 -0.23175 0.08385 0.05704 24 1PZ -0.00475 0.07435 0.00115 0.01920 0.02095 25 7 H 1S -0.07289 0.17187 0.08308 0.05577 -0.03783 26 8 H 1S 0.10325 -0.11028 0.00861 0.10584 0.01409 27 9 H 1S 0.04417 0.09297 0.11556 0.13003 0.00676 28 10 H 1S 0.06849 0.05277 -0.01145 0.21553 0.00710 29 11 C 1S 0.11371 0.07775 -0.08413 -0.00473 -0.09219 30 1PX 0.38218 0.23228 0.13513 0.09480 -0.01503 31 1PY 0.07132 0.06698 -0.14586 0.01273 0.08324 32 1PZ -0.15020 -0.09243 -0.09716 -0.03134 -0.00142 33 12 H 1S 0.16293 0.06512 0.23049 0.04110 -0.01604 34 13 C 1S 0.02165 -0.27191 0.18559 0.14995 -0.45539 35 1PX -0.26961 0.09543 -0.14356 0.42780 -0.02834 36 1PY 0.04608 0.27323 -0.29846 -0.24102 -0.41248 37 1PZ 0.13929 -0.11833 0.11577 -0.21725 0.00278 38 14 H 1S 0.07401 -0.12015 0.20401 -0.07432 0.63943 39 15 H 1S -0.31347 0.30295 -0.27371 0.32061 0.26364 40 16 H 1S 0.13220 0.10418 -0.03459 0.04681 0.16271 41 17 S 1S -0.01849 -0.00432 -0.00493 -0.00354 -0.00216 42 1PX -0.02723 -0.02087 0.02190 0.00632 0.00953 43 1PY -0.04505 0.01528 -0.07669 -0.04591 0.00881 44 1PZ -0.00446 -0.03165 0.02759 -0.00011 0.00449 45 1D 0 -0.00857 0.00647 -0.03666 -0.01321 0.02642 46 1D+1 0.04056 0.05323 -0.03284 0.01245 -0.00770 47 1D-1 -0.00751 0.03423 -0.01600 0.00012 0.02651 48 1D+2 0.00333 0.04233 -0.00877 0.00031 0.03541 49 1D-2 -0.00455 -0.02038 0.03230 0.01181 -0.01884 50 18 O 1S -0.00983 0.00050 -0.02033 -0.01166 0.00229 51 1PX 0.00403 -0.00569 0.00113 0.00294 -0.00671 52 1PY -0.00102 0.00660 -0.02458 -0.01579 0.01100 53 1PZ -0.01873 0.00806 -0.03775 -0.01273 0.00989 54 19 O 1S 0.00014 0.02051 -0.01106 0.00112 -0.01664 55 1PX -0.03885 0.05392 -0.07242 -0.03840 0.00367 56 1PY -0.03575 0.01781 -0.03247 -0.00768 0.01642 57 1PZ -0.02352 0.04375 -0.05225 -0.00920 -0.02189 46 47 48 49 50 V V V V V Eigenvalues -- 0.20284 0.21377 0.21862 0.21942 0.23058 1 1 C 1S 0.34674 0.24527 -0.29615 -0.12136 0.23699 2 1PX 0.06861 0.18894 -0.02179 -0.13036 0.23534 3 1PY -0.25914 -0.11255 -0.47232 0.17082 0.06008 4 1PZ 0.00231 -0.04800 0.06088 0.02402 -0.07997 5 2 C 1S -0.06374 0.06575 0.08027 0.00238 0.10986 6 1PX -0.15877 -0.05471 0.02029 0.04989 -0.02597 7 1PY 0.03284 0.00795 0.13003 -0.16875 0.01508 8 1PZ 0.05152 0.01791 -0.02186 -0.00282 0.00864 9 3 C 1S -0.03346 -0.01683 0.10532 -0.00559 0.07414 10 1PX -0.09730 0.01097 -0.05039 -0.14364 -0.02201 11 1PY 0.06498 -0.07193 -0.07849 -0.11666 -0.15303 12 1PZ 0.03206 0.00634 0.03226 0.07170 0.02453 13 4 C 1S 0.32001 -0.22426 -0.09395 0.13980 -0.04054 14 1PX 0.22502 -0.26872 0.17564 0.07613 0.25827 15 1PY 0.15377 -0.07631 0.12067 -0.03165 0.04974 16 1PZ -0.09302 0.09473 -0.06520 -0.02478 -0.08285 17 5 C 1S -0.11211 0.40294 -0.03602 -0.15261 -0.40305 18 1PX 0.41264 -0.13405 0.07055 0.02933 -0.13950 19 1PY -0.05822 -0.06275 0.13720 0.00822 0.22427 20 1PZ -0.11572 0.04276 -0.03652 -0.00659 0.02029 21 6 C 1S -0.11197 -0.33262 -0.17931 0.32226 -0.19873 22 1PX 0.36353 0.08709 -0.00097 0.05886 -0.04729 23 1PY -0.20037 -0.09808 0.07258 0.11180 -0.27930 24 1PZ -0.08778 -0.01279 -0.00801 -0.03288 0.04541 25 7 H 1S -0.05182 -0.13726 0.61456 -0.01177 -0.26478 26 8 H 1S -0.03094 0.00292 0.23978 -0.13758 0.14402 27 9 H 1S -0.25328 -0.26367 0.06075 0.10818 0.48923 28 10 H 1S -0.24560 0.19532 0.11118 -0.31242 0.21405 29 11 C 1S -0.04528 -0.22777 -0.13941 -0.36644 -0.08523 30 1PX -0.00154 0.07165 -0.04870 0.03567 -0.04458 31 1PY -0.02888 0.22667 0.07250 0.25750 0.05476 32 1PZ -0.01326 -0.06303 -0.00832 -0.07797 0.00166 33 12 H 1S 0.03487 0.06428 0.02184 0.11046 0.00101 34 13 C 1S -0.13015 -0.00971 -0.04404 0.15127 -0.03985 35 1PX 0.06255 -0.02673 -0.07618 0.02284 -0.03291 36 1PY -0.01753 0.05873 0.05896 0.00503 0.05177 37 1PZ -0.04711 -0.00908 0.02392 -0.01734 0.00753 38 14 H 1S 0.07870 -0.02359 -0.01203 -0.10395 0.00661 39 15 H 1S 0.13498 -0.01128 -0.03264 -0.06443 -0.00390 40 16 H 1S 0.01838 0.40586 0.15105 0.52696 0.09058 41 17 S 1S 0.00036 -0.00276 0.00163 -0.00226 0.00214 42 1PX 0.00378 0.00823 0.00694 0.01916 0.00472 43 1PY -0.00732 -0.05382 -0.01439 -0.08473 -0.00577 44 1PZ -0.00245 0.01032 0.00543 0.01957 0.00155 45 1D 0 -0.00642 -0.00266 -0.00256 -0.02462 0.00674 46 1D+1 -0.00379 -0.01331 -0.02931 -0.04794 -0.02384 47 1D-1 0.01277 0.05808 0.02782 0.07377 0.01825 48 1D+2 0.02410 0.01738 0.00657 0.01606 0.00336 49 1D-2 -0.00195 0.05750 0.02848 0.09622 0.01676 50 18 O 1S -0.00230 -0.01787 -0.00642 -0.02726 -0.00324 51 1PX 0.00101 0.01031 0.00485 0.02063 0.00243 52 1PY -0.00341 -0.00934 -0.00382 -0.02130 -0.00254 53 1PZ -0.00023 -0.01504 -0.00448 -0.02673 -0.00056 54 19 O 1S 0.00137 0.00939 0.00276 0.00970 0.00320 55 1PX 0.00098 -0.02069 -0.00003 -0.04594 0.00374 56 1PY 0.01153 -0.00751 0.00007 -0.01288 0.00296 57 1PZ 0.00234 -0.01152 -0.00163 -0.02500 0.00240 51 52 53 54 55 V V V V V Eigenvalues -- 0.23244 0.23641 0.28053 0.28717 0.30347 1 1 C 1S -0.14039 -0.03097 -0.00029 0.00073 -0.00398 2 1PX 0.06945 -0.01236 0.00209 -0.00204 0.00378 3 1PY 0.14371 0.20783 -0.00043 -0.00171 0.00112 4 1PZ -0.03414 -0.01846 -0.00012 0.00051 -0.00105 5 2 C 1S 0.06846 0.05517 0.00214 -0.00552 0.00487 6 1PX 0.11626 0.01463 -0.00023 0.00108 0.00982 7 1PY -0.01880 -0.09171 0.00375 0.00530 -0.00416 8 1PZ -0.03800 0.00610 -0.00376 0.00259 -0.00169 9 3 C 1S -0.02187 -0.06597 0.01513 0.01450 0.02605 10 1PX -0.10796 -0.07424 0.00265 -0.04141 -0.02221 11 1PY 0.03091 -0.08154 -0.01234 0.02387 -0.02403 12 1PZ 0.03988 0.02950 0.01173 -0.03661 0.01659 13 4 C 1S 0.33890 -0.24831 -0.00516 0.01419 -0.00674 14 1PX 0.11734 0.11540 0.00847 0.00190 0.00894 15 1PY -0.03927 0.47924 -0.00633 0.00739 -0.00198 16 1PZ -0.03944 -0.08008 -0.00248 0.00973 -0.00666 17 5 C 1S -0.06500 -0.00073 -0.00242 -0.00328 -0.00243 18 1PX 0.37975 0.10743 -0.00067 0.00570 0.00008 19 1PY -0.07832 -0.31569 0.00277 -0.00043 0.00180 20 1PZ -0.10431 -0.00111 -0.00020 -0.00424 0.00115 21 6 C 1S -0.15258 0.17548 -0.00114 -0.00025 0.00006 22 1PX -0.45559 -0.14041 -0.00014 -0.00091 -0.00175 23 1PY 0.01615 -0.05577 -0.00060 -0.00018 -0.00015 24 1PZ 0.13645 0.04855 0.00048 -0.00011 0.00045 25 7 H 1S -0.03898 -0.13199 -0.00049 0.00087 0.00136 26 8 H 1S -0.24243 0.60440 -0.00040 -0.00644 0.00390 27 9 H 1S -0.23463 -0.24807 0.00260 -0.00109 0.00182 28 10 H 1S 0.48957 0.01304 0.00079 0.00064 0.00093 29 11 C 1S -0.07250 -0.03100 0.00418 -0.04438 -0.15983 30 1PX -0.00683 -0.00935 -0.04904 0.06674 0.03019 31 1PY 0.01501 0.01312 -0.02396 -0.04572 -0.08803 32 1PZ -0.01410 -0.00285 -0.00813 0.01208 0.11557 33 12 H 1S 0.03013 0.00801 0.02818 -0.01086 0.04232 34 13 C 1S 0.03441 0.03046 -0.02602 -0.00535 0.03993 35 1PX -0.02364 0.00679 0.00798 0.00443 -0.03181 36 1PY -0.00641 0.01182 -0.00834 0.00360 -0.00453 37 1PZ 0.01393 -0.00180 0.03108 0.00517 -0.03848 38 14 H 1S -0.00780 -0.02334 0.01753 -0.00018 -0.01264 39 15 H 1S -0.03623 -0.01231 0.00323 0.00213 -0.00809 40 16 H 1S 0.07432 0.00890 -0.02604 -0.00115 0.01997 41 17 S 1S -0.00017 0.00074 0.07920 0.03046 -0.04756 42 1PX 0.00361 0.00506 0.00074 -0.04992 0.01680 43 1PY -0.01420 -0.00451 0.01767 -0.00673 -0.03637 44 1PZ 0.00382 0.00258 -0.02046 0.00763 0.13186 45 1D 0 -0.01572 0.00008 -0.44638 0.80167 0.25744 46 1D+1 -0.01643 -0.00732 0.64987 0.11532 0.70730 47 1D-1 0.01148 0.00946 0.30856 0.09279 -0.22129 48 1D+2 0.00905 -0.00719 -0.36270 -0.50919 0.46476 49 1D-2 0.02007 0.01030 0.26174 0.22529 -0.15237 50 18 O 1S -0.00410 -0.00365 -0.03841 -0.00717 0.04984 51 1PX 0.00630 -0.00298 0.11073 0.06885 -0.03407 52 1PY -0.00457 -0.00253 -0.11604 -0.03244 0.16813 53 1PZ -0.00528 -0.00380 -0.07478 0.04120 0.06066 54 19 O 1S 0.00180 0.00066 -0.05059 -0.00180 0.05167 55 1PX -0.00651 -0.00278 0.07408 0.03258 -0.08201 56 1PY -0.00266 0.00177 0.13073 0.00192 -0.14988 57 1PZ -0.00482 -0.00217 -0.10415 -0.00341 0.00844 56 57 V V Eigenvalues -- 0.31531 0.31856 1 1 C 1S 0.00098 -0.00053 2 1PX -0.00143 -0.00036 3 1PY -0.00021 0.00108 4 1PZ 0.00142 0.00064 5 2 C 1S -0.00482 -0.00331 6 1PX -0.00300 0.00405 7 1PY 0.00063 -0.00098 8 1PZ -0.00365 0.00037 9 3 C 1S -0.01377 -0.00168 10 1PX 0.02955 0.02081 11 1PY 0.00149 0.00373 12 1PZ -0.00144 0.01065 13 4 C 1S -0.00478 -0.00216 14 1PX 0.00002 0.00066 15 1PY -0.00313 -0.00435 16 1PZ -0.00070 -0.00153 17 5 C 1S 0.00096 0.00021 18 1PX -0.00149 -0.00039 19 1PY -0.00012 0.00031 20 1PZ 0.00051 0.00043 21 6 C 1S 0.00014 0.00043 22 1PX 0.00071 -0.00004 23 1PY 0.00022 0.00052 24 1PZ -0.00048 -0.00007 25 7 H 1S -0.00022 0.00054 26 8 H 1S 0.00232 -0.00067 27 9 H 1S 0.00002 0.00011 28 10 H 1S -0.00048 -0.00026 29 11 C 1S 0.09428 0.09400 30 1PX -0.01944 -0.06595 31 1PY -0.02144 -0.02539 32 1PZ -0.06280 -0.04677 33 12 H 1S -0.01911 -0.03593 34 13 C 1S -0.00589 0.05162 35 1PX 0.01005 -0.05028 36 1PY -0.01194 -0.02188 37 1PZ 0.00516 -0.04608 38 14 H 1S 0.00618 -0.00612 39 15 H 1S -0.00627 -0.00447 40 16 H 1S -0.04614 -0.06764 41 17 S 1S -0.04046 -0.04680 42 1PX -0.01041 -0.01955 43 1PY 0.18607 -0.11079 44 1PZ -0.00598 -0.04376 45 1D 0 0.03959 0.15967 46 1D+1 -0.08099 -0.03508 47 1D-1 0.00169 0.85818 48 1D+2 0.39861 0.33011 49 1D-2 0.84392 -0.12829 50 18 O 1S 0.07046 -0.03405 51 1PX 0.04433 -0.00535 52 1PY 0.17462 -0.11516 53 1PZ 0.08742 0.06658 54 19 O 1S -0.04631 0.05951 55 1PX -0.06563 -0.09689 56 1PY 0.12284 -0.16468 57 1PZ -0.00798 -0.07289 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10731 2 1PX 0.01855 0.96171 3 1PY 0.06584 0.01356 1.05411 4 1PZ -0.00593 0.00190 -0.00928 1.00750 5 2 C 1S 0.26606 -0.44939 -0.09129 0.12872 1.08431 6 1PX 0.43869 -0.54641 -0.10869 0.33566 0.00814 7 1PY 0.05837 -0.08343 0.07404 0.04481 -0.01788 8 1PZ -0.14730 0.33268 0.07546 0.35413 -0.00524 9 3 C 1S -0.01277 0.02642 0.01344 -0.00617 0.28583 10 1PX 0.00217 -0.00711 -0.01310 -0.00178 0.11399 11 1PY -0.00688 0.01969 0.01563 -0.00662 0.44845 12 1PZ 0.00625 -0.01719 -0.00272 -0.00674 -0.10607 13 4 C 1S -0.02053 0.00482 0.01248 -0.00630 -0.01110 14 1PX -0.00279 -0.03909 -0.00254 -0.07266 0.01345 15 1PY -0.01492 0.00151 0.00190 -0.03557 -0.02627 16 1PZ 0.00003 -0.07321 -0.02849 -0.26078 0.00112 17 5 C 1S 0.00156 0.00131 0.01158 -0.00222 -0.02449 18 1PX 0.00553 0.00685 0.01107 -0.00616 0.00855 19 1PY -0.00626 -0.01872 0.02045 0.00146 -0.01686 20 1PZ -0.00454 0.00616 -0.00398 -0.00400 0.01302 21 6 C 1S 0.31765 0.31675 -0.38895 -0.05650 -0.00130 22 1PX -0.33934 -0.12477 0.38150 0.25102 0.01689 23 1PY 0.37512 0.37682 -0.28929 0.00142 -0.00608 24 1PZ 0.06643 0.24294 0.00213 0.74940 -0.00528 25 7 H 1S 0.57028 0.20458 0.75869 -0.14321 -0.01804 26 8 H 1S 0.00912 -0.00260 -0.00300 0.00443 0.04008 27 9 H 1S 0.03894 0.03332 -0.04087 -0.00668 0.00549 28 10 H 1S -0.02033 -0.00360 0.01755 0.00052 0.05031 29 11 C 1S 0.01710 -0.03114 -0.00968 -0.00302 -0.01576 30 1PX 0.02972 -0.03910 -0.00875 0.03323 -0.01833 31 1PY 0.00751 -0.01294 -0.00263 -0.00475 -0.02951 32 1PZ -0.00043 0.00969 0.00466 0.02456 0.01804 33 12 H 1S 0.00066 0.00002 -0.00072 -0.00022 -0.00194 34 13 C 1S -0.02013 0.00678 -0.01416 -0.01060 0.32763 35 1PX -0.02114 0.01927 0.00982 0.00800 0.32999 36 1PY -0.00693 -0.00637 -0.00329 0.01564 -0.39597 37 1PZ 0.00704 0.00505 0.00069 0.00306 -0.01333 38 14 H 1S -0.01920 0.02629 0.00774 0.01176 -0.01194 39 15 H 1S 0.04891 -0.07861 -0.00887 -0.02214 -0.00839 40 16 H 1S -0.00330 0.00590 0.00280 -0.00086 0.04787 41 17 S 1S 0.00921 0.00141 0.00300 0.04609 0.00752 42 1PX 0.00921 -0.02579 -0.00528 -0.02223 -0.00767 43 1PY 0.00013 -0.00124 -0.00078 -0.00391 0.02607 44 1PZ 0.00198 -0.00592 -0.00268 -0.00099 -0.02272 45 1D 0 0.00068 0.00033 0.00016 0.00403 -0.00729 46 1D+1 0.00107 -0.00291 -0.00081 -0.00371 -0.00147 47 1D-1 0.00115 0.00062 0.00065 0.00731 -0.00222 48 1D+2 0.00403 0.00465 0.00353 0.02613 0.00026 49 1D-2 0.00311 -0.00334 -0.00038 0.00592 -0.01208 50 18 O 1S -0.00078 -0.00042 -0.00049 -0.00451 0.00495 51 1PX -0.00299 0.01217 0.00323 0.01795 0.00559 52 1PY -0.00470 0.00071 -0.00179 -0.01876 -0.00298 53 1PZ -0.00075 0.00169 0.00088 -0.00128 0.01907 54 19 O 1S 0.00743 -0.00267 0.00045 0.02625 -0.01583 55 1PX 0.02399 0.00110 0.00398 0.10400 -0.01572 56 1PY -0.00317 0.00930 0.00407 0.00922 0.02736 57 1PZ 0.01369 -0.00523 0.00148 0.03859 -0.01157 6 7 8 9 10 6 1PX 0.98330 7 1PY 0.00963 0.95130 8 1PZ 0.02268 0.00036 1.08537 9 3 C 1S -0.14666 -0.44315 0.07063 1.07268 10 1PX 0.10860 -0.17383 0.23135 0.04481 0.93224 11 1PY -0.18123 -0.56768 0.20045 0.01066 -0.03649 12 1PZ 0.21966 0.13869 0.56922 -0.01658 0.02167 13 4 C 1S 0.00268 0.00862 -0.00374 0.27116 0.31920 14 1PX 0.00269 -0.01550 0.00761 -0.33073 -0.22686 15 1PY 0.02161 0.02291 -0.01061 0.35540 0.39520 16 1PZ 0.00301 -0.00229 0.01423 0.04458 0.19259 17 5 C 1S -0.01730 0.01031 0.00155 -0.00442 -0.00110 18 1PX -0.03499 -0.01308 -0.06700 0.02113 0.01363 19 1PY -0.03480 -0.00362 -0.01755 -0.00588 0.00416 20 1PZ -0.08512 -0.00299 -0.24870 -0.01173 0.00612 21 6 C 1S -0.00396 -0.00128 0.00115 -0.02501 -0.01934 22 1PX 0.01677 0.01574 -0.01989 0.01723 -0.01870 23 1PY -0.01431 0.00319 -0.00070 0.01375 0.00483 24 1PZ -0.01681 -0.00271 -0.02943 0.00628 -0.10124 25 7 H 1S -0.02945 0.00634 0.01073 0.04048 0.01177 26 8 H 1S -0.01899 -0.05347 0.01452 -0.01537 -0.02917 27 9 H 1S 0.00709 -0.00310 -0.00068 0.05272 0.05211 28 10 H 1S 0.07162 0.00857 -0.02579 0.00500 0.00928 29 11 C 1S 0.01953 0.02948 0.00974 0.30250 -0.43765 30 1PX 0.00247 0.03584 -0.04211 0.48740 -0.48945 31 1PY 0.00238 0.03861 -0.01527 0.10924 -0.13819 32 1PZ -0.05138 -0.03968 -0.11386 -0.08374 0.16208 33 12 H 1S -0.03390 0.00758 -0.09810 -0.00323 0.02687 34 13 C 1S -0.30801 0.38374 0.04206 -0.00825 -0.00732 35 1PX -0.12487 0.39512 0.18164 -0.00388 0.01301 36 1PY 0.34108 -0.29776 -0.04417 0.01908 0.02351 37 1PZ 0.07755 0.03170 0.35750 -0.01659 0.00236 38 14 H 1S 0.01725 -0.00033 0.00577 0.04736 0.03161 39 15 H 1S 0.01563 -0.02325 -0.01406 -0.00830 -0.03119 40 16 H 1S -0.02100 -0.06386 0.01745 0.01334 -0.02288 41 17 S 1S -0.01631 -0.01055 -0.00891 0.01096 0.00033 42 1PX 0.02005 -0.03718 0.03581 0.08685 -0.14926 43 1PY -0.06250 -0.00514 -0.09848 -0.00584 0.00354 44 1PZ 0.06025 0.01999 0.12641 0.01120 -0.00234 45 1D 0 0.01792 0.01032 0.03182 -0.01344 0.01387 46 1D+1 0.00143 0.00521 0.00453 0.03155 -0.06115 47 1D-1 -0.00017 -0.00244 -0.00357 0.00234 0.01054 48 1D+2 -0.00355 -0.01524 -0.00036 0.02287 -0.02254 49 1D-2 0.00471 -0.01082 0.00038 -0.01222 0.02298 50 18 O 1S -0.00847 0.00000 -0.01094 -0.00374 0.00121 51 1PX 0.00995 0.00887 0.04255 -0.05536 0.06176 52 1PY 0.01456 0.01858 0.03842 -0.01534 0.01050 53 1PZ -0.04251 -0.02014 -0.08591 -0.00435 0.01504 54 19 O 1S 0.02235 0.02227 0.07575 -0.01385 0.02350 55 1PX -0.04648 -0.00998 -0.03397 -0.05249 0.08904 56 1PY 0.00836 0.01013 0.02871 0.03498 -0.00744 57 1PZ -0.00596 -0.00207 0.01926 -0.02399 0.02576 11 12 13 14 15 11 1PY 0.95169 12 1PZ 0.01160 0.99765 13 4 C 1S -0.32557 -0.07222 1.10790 14 1PX 0.37610 0.18743 -0.01593 0.96498 15 1PY -0.28930 -0.04616 -0.07385 0.03971 1.04560 16 1PZ -0.02489 0.41656 0.01984 -0.00227 -0.02365 17 5 C 1S 0.00545 -0.00017 0.31752 0.46416 0.12331 18 1PX -0.02707 0.00287 -0.47560 -0.44929 -0.12952 19 1PY 0.00976 -0.00080 -0.09420 -0.12490 0.09749 20 1PZ 0.01115 0.02186 0.16039 0.39530 0.12502 21 6 C 1S 0.00177 0.00242 0.00268 -0.00643 -0.01155 22 1PX -0.00622 -0.07282 0.00750 0.01302 -0.00664 23 1PY -0.02753 -0.03191 -0.00001 0.02343 0.01526 24 1PZ -0.02978 -0.24363 -0.00223 -0.00832 0.00192 25 7 H 1S 0.05585 -0.00832 0.00881 -0.00051 0.00373 26 8 H 1S 0.00591 0.00482 0.57086 -0.23027 -0.74542 27 9 H 1S -0.05322 -0.01308 -0.02143 -0.01063 -0.01215 28 10 H 1S 0.00023 0.00153 0.03858 0.04902 0.01293 29 11 C 1S -0.11804 0.12537 -0.02005 0.01928 0.00378 30 1PX -0.15957 0.35204 -0.01248 0.00398 -0.01296 31 1PY 0.08155 0.05336 0.01986 -0.00083 -0.00217 32 1PZ 0.05013 0.27793 -0.00568 -0.01196 -0.00723 33 12 H 1S 0.00310 0.01466 0.04179 -0.06168 0.03331 34 13 C 1S -0.02118 -0.01267 0.01852 -0.02080 0.02514 35 1PX -0.01740 0.01755 0.02009 -0.01812 0.02615 36 1PY 0.03273 0.00739 -0.01987 0.02335 -0.02321 37 1PZ -0.01508 -0.00731 0.00821 -0.00377 0.00941 38 14 H 1S 0.07563 0.01641 -0.00507 0.00610 -0.00927 39 15 H 1S -0.02293 -0.06920 0.00190 -0.00169 0.00308 40 16 H 1S -0.01894 0.00123 -0.01789 0.01530 -0.01889 41 17 S 1S 0.00427 0.10072 0.00558 -0.00074 0.00903 42 1PX 0.02040 -0.17825 0.00005 0.01943 0.00044 43 1PY 0.01798 0.01402 -0.00608 -0.00126 -0.00609 44 1PZ 0.00698 0.02232 0.01842 -0.00156 0.02552 45 1D 0 -0.00034 0.00142 0.00628 -0.00039 0.00615 46 1D+1 -0.00027 -0.01892 -0.00508 0.00944 -0.00780 47 1D-1 0.00449 0.02910 0.00149 -0.00377 -0.00285 48 1D+2 0.00646 0.03059 -0.00554 0.00418 -0.00572 49 1D-2 0.00683 0.01215 0.00524 -0.00416 0.00228 50 18 O 1S 0.00153 0.01134 -0.00215 -0.00190 0.00183 51 1PX -0.01856 0.02972 -0.00398 -0.00496 0.00658 52 1PY 0.00219 -0.04138 0.00341 0.00245 0.00295 53 1PZ 0.00242 0.06807 -0.00989 -0.00308 -0.01069 54 19 O 1S -0.00344 0.03022 0.00621 -0.00329 0.00773 55 1PX 0.00187 0.17733 0.00942 -0.00701 0.01304 56 1PY 0.00684 0.03197 -0.00986 0.00941 -0.01237 57 1PZ -0.00291 0.04801 0.00232 -0.00402 0.00216 16 17 18 19 20 16 1PZ 0.98895 17 5 C 1S -0.15719 1.10729 18 1PX 0.40506 0.05098 1.02401 19 1PY 0.11874 -0.04557 -0.04277 1.01612 20 1PZ 0.68634 -0.00804 0.00060 0.01140 0.99732 21 6 C 1S 0.00271 0.26396 0.12073 0.45289 -0.08477 22 1PX -0.00285 -0.13943 0.05785 -0.18714 0.14234 23 1PY -0.00823 -0.44457 -0.18254 -0.58818 0.17362 24 1PZ 0.00055 0.09191 0.14164 0.17008 0.40775 25 7 H 1S 0.00138 0.04865 0.01724 0.07216 -0.01383 26 8 H 1S 0.15298 -0.01834 0.01497 -0.00329 -0.01124 27 9 H 1S 0.00276 0.57152 0.54921 -0.56889 -0.10386 28 10 H 1S -0.01660 -0.01824 -0.00544 -0.02182 0.00072 29 11 C 1S 0.00314 0.02231 -0.02563 -0.00358 0.02490 30 1PX -0.01558 0.02779 -0.04867 -0.01438 -0.02919 31 1PY -0.00617 -0.00021 -0.00192 0.00140 0.00484 32 1PZ -0.05696 -0.00149 -0.01882 -0.00612 -0.06476 33 12 H 1S -0.04381 -0.00570 0.00856 -0.00067 -0.01015 34 13 C 1S -0.00055 0.00411 0.00066 0.00099 0.00914 35 1PX 0.01363 0.00334 -0.00222 0.00043 -0.01294 36 1PY 0.00353 -0.00673 -0.00134 -0.00407 -0.01085 37 1PZ 0.01710 -0.00067 0.00258 0.00095 -0.00284 38 14 H 1S 0.00243 -0.00191 -0.00231 -0.00088 -0.01761 39 15 H 1S -0.00069 -0.00183 0.01026 0.00106 0.03794 40 16 H 1S 0.00237 0.00602 -0.00795 0.00068 0.00448 41 17 S 1S 0.01655 0.00129 -0.01740 -0.00627 -0.04991 42 1PX 0.03249 0.00301 0.00961 0.00528 0.06206 43 1PY -0.02358 0.00153 -0.00176 0.00025 0.00317 44 1PZ 0.05657 -0.00262 0.00460 -0.00078 -0.00034 45 1D 0 0.01608 -0.00132 0.00167 0.00038 -0.00027 46 1D+1 -0.00067 0.00245 -0.00166 0.00110 0.01024 47 1D-1 -0.00768 -0.00081 -0.00233 -0.00127 -0.01151 48 1D+2 -0.00744 0.00181 -0.00980 -0.00259 -0.02224 49 1D-2 0.00311 -0.00240 0.00099 -0.00065 -0.00717 50 18 O 1S -0.00407 0.00108 -0.00057 0.00005 0.00262 51 1PX 0.01135 0.00123 -0.00582 -0.00214 -0.02115 52 1PY 0.01489 -0.00240 0.00960 0.00239 0.01797 53 1PZ -0.03494 0.00295 -0.00891 -0.00170 -0.01475 54 19 O 1S 0.01308 -0.00191 -0.00249 -0.00225 -0.01868 55 1PX 0.01589 -0.00351 -0.02331 -0.01096 -0.09256 56 1PY -0.01093 0.00236 -0.00669 -0.00076 -0.00902 57 1PZ -0.00531 -0.00120 -0.00821 -0.00369 -0.03073 21 22 23 24 25 21 6 C 1S 1.10540 22 1PX 0.06630 1.05621 23 1PY 0.00391 0.01363 0.97826 24 1PZ -0.01876 -0.01354 0.00005 1.01723 25 7 H 1S -0.01686 0.01254 -0.01058 -0.00635 0.85812 26 8 H 1S 0.04867 -0.02375 -0.07000 0.01325 0.01115 27 9 H 1S -0.01901 0.00806 0.02101 -0.00605 -0.01327 28 10 H 1S 0.57118 0.75056 0.12500 -0.24110 -0.01468 29 11 C 1S 0.00427 -0.00419 0.00039 -0.00737 -0.00900 30 1PX 0.00668 0.00291 0.00080 0.01706 -0.01172 31 1PY 0.00335 0.00022 -0.00009 0.00775 -0.00613 32 1PZ -0.00153 0.01806 0.00527 0.05583 0.00447 33 12 H 1S -0.00126 0.01454 0.00822 0.04763 -0.00164 34 13 C 1S 0.02326 -0.02046 0.02505 0.01042 -0.01274 35 1PX 0.02061 -0.02723 0.01819 -0.03215 -0.00382 36 1PY -0.01590 0.01257 -0.01958 -0.01349 0.01109 37 1PZ -0.00182 -0.01982 -0.00732 -0.06208 -0.00276 38 14 H 1S 0.00500 -0.00749 0.00269 -0.00291 0.02013 39 15 H 1S -0.00724 0.01106 -0.00721 0.00069 0.00405 40 16 H 1S -0.00070 -0.00022 -0.00256 -0.00382 0.00813 41 17 S 1S -0.00112 0.00050 -0.00091 -0.00278 0.00125 42 1PX -0.00109 -0.00544 -0.00565 -0.03119 0.00034 43 1PY 0.00134 0.00946 0.00502 0.03624 0.00026 44 1PZ -0.00155 -0.01583 -0.00525 -0.05876 -0.00290 45 1D 0 -0.00040 -0.00391 -0.00147 -0.01417 -0.00067 46 1D+1 0.00121 -0.00102 -0.00062 -0.00083 -0.00089 47 1D-1 0.00000 0.00126 -0.00020 0.00369 0.00017 48 1D+2 -0.00058 0.00121 -0.00119 0.00240 0.00212 49 1D-2 -0.00097 -0.00003 -0.00129 -0.00347 0.00040 50 18 O 1S 0.00013 0.00126 0.00123 0.00518 -0.00011 51 1PX -0.00092 -0.00527 -0.00067 -0.01618 0.00101 52 1PY 0.00078 -0.00572 -0.00067 -0.01536 -0.00138 53 1PZ 0.00038 0.01288 0.00470 0.04440 0.00201 54 19 O 1S -0.00053 -0.00762 -0.00299 -0.02636 -0.00041 55 1PX -0.00305 -0.00139 -0.00332 -0.00940 0.00214 56 1PY 0.00076 0.00073 -0.00036 0.00258 0.00253 57 1PZ -0.00153 0.00090 -0.00206 -0.00135 0.00088 26 27 28 29 30 26 8 H 1S 0.84019 27 9 H 1S -0.01392 0.85218 28 10 H 1S -0.01282 -0.01130 0.85401 29 11 C 1S -0.01247 -0.00706 0.00478 1.06703 30 1PX -0.01207 -0.00858 0.00751 -0.01555 1.09842 31 1PY -0.00602 -0.00069 0.00043 -0.07702 0.03468 32 1PZ 0.00108 -0.00013 0.00017 0.05012 0.06713 33 12 H 1S 0.00414 0.01002 -0.00062 0.45893 -0.36481 34 13 C 1S -0.00754 0.00526 -0.00666 -0.02308 0.01662 35 1PX -0.00624 0.00579 -0.00781 0.03811 -0.06423 36 1PY 0.00849 -0.00405 0.00551 0.01706 -0.01898 37 1PZ -0.00214 0.00192 -0.00076 0.04212 -0.08128 38 14 H 1S 0.00954 0.00014 -0.00459 0.00145 -0.00890 39 15 H 1S -0.00218 0.00002 0.01152 0.00032 0.00829 40 16 H 1S 0.01812 -0.00497 0.00047 0.52421 -0.17953 41 17 S 1S -0.00020 0.00065 0.00220 0.10252 -0.10038 42 1PX 0.00193 -0.00301 0.00439 0.18604 -0.05600 43 1PY -0.00072 -0.00119 -0.00025 -0.15177 0.15055 44 1PZ -0.00072 0.00466 0.00119 0.28991 -0.32079 45 1D 0 0.00072 0.00102 0.00012 0.07075 -0.10130 46 1D+1 -0.00028 -0.00251 0.00014 0.05107 0.01015 47 1D-1 0.00107 0.00020 0.00008 -0.05339 0.06033 48 1D+2 0.00024 -0.00152 0.00070 0.02155 0.02047 49 1D-2 0.00113 0.00108 0.00073 -0.01686 -0.01406 50 18 O 1S 0.00160 0.00016 -0.00006 -0.03164 0.01377 51 1PX 0.00483 0.00157 -0.00096 -0.03751 0.02220 52 1PY -0.00292 0.00132 -0.00148 -0.00632 -0.01556 53 1PZ 0.00140 -0.00219 -0.00009 -0.08113 0.08966 54 19 O 1S -0.00070 0.00193 0.00083 0.03143 -0.05644 55 1PX -0.00284 0.00329 0.00385 -0.01393 -0.02184 56 1PY 0.00161 -0.00286 -0.00061 0.04551 -0.01593 57 1PZ -0.00164 0.00052 0.00193 -0.05508 0.04682 31 32 33 34 35 31 1PY 1.20860 32 1PZ 0.01117 1.23199 33 12 H 1S 0.46427 0.57054 0.81564 34 13 C 1S -0.01769 0.01969 0.00561 1.08646 35 1PX 0.02718 -0.07086 -0.00296 0.03752 0.96878 36 1PY 0.00989 -0.02414 -0.01047 0.07103 -0.00869 37 1PZ 0.02958 -0.10646 0.01336 0.07846 -0.14946 38 14 H 1S -0.00376 0.00246 -0.00857 0.54153 0.23431 39 15 H 1S 0.01221 0.02222 0.04270 0.51342 -0.57704 40 16 H 1S -0.76542 0.12788 0.03232 0.00599 -0.00663 41 17 S 1S 0.05980 -0.27182 0.03407 0.06023 -0.14174 42 1PX 0.11049 -0.29891 -0.01202 -0.02505 0.07834 43 1PY 0.01873 0.23402 0.00584 0.03911 -0.02435 44 1PZ 0.25471 -0.38067 0.18921 -0.02517 0.02497 45 1D 0 0.07344 -0.05526 0.05970 0.00391 -0.01492 46 1D+1 0.04001 -0.09723 -0.01552 -0.00398 0.00920 47 1D-1 0.02443 0.11624 0.01255 0.00289 -0.02183 48 1D+2 0.02417 -0.08055 -0.03341 0.02163 -0.07874 49 1D-2 0.00066 0.04530 0.00446 -0.00638 0.00958 50 18 O 1S 0.01971 0.02249 0.04358 0.00073 0.00600 51 1PX -0.05322 0.05325 0.04052 0.01274 -0.05265 52 1PY 0.04050 0.12951 0.05918 -0.01286 0.04320 53 1PZ -0.04892 0.01620 0.03520 0.01008 -0.01334 54 19 O 1S 0.00430 -0.05192 0.00523 0.03466 -0.13530 55 1PX 0.01242 0.01435 -0.03294 0.17324 -0.30341 56 1PY 0.02905 -0.12323 -0.01401 0.13405 -0.24003 57 1PZ -0.06454 0.02463 -0.05385 0.09311 -0.22080 36 37 38 39 40 36 1PY 1.04204 37 1PZ -0.10394 0.98947 38 14 H 1S 0.73617 -0.25899 0.84606 39 15 H 1S 0.03538 0.58874 0.02067 0.84792 40 16 H 1S -0.00045 -0.00122 0.01026 -0.00063 0.73797 41 17 S 1S -0.05102 -0.18299 -0.00227 0.03040 0.02508 42 1PX 0.06372 0.15969 0.05040 0.00281 -0.01787 43 1PY -0.01357 -0.02408 0.02424 0.04345 -0.04582 44 1PZ 0.00025 -0.03539 0.01930 -0.06067 -0.00184 45 1D 0 -0.00572 -0.00988 -0.01379 0.00367 -0.00544 46 1D+1 0.00174 0.01285 0.00018 -0.00231 -0.01188 47 1D-1 -0.01427 -0.05143 0.00754 -0.01933 -0.04107 48 1D+2 -0.02876 -0.08264 -0.02353 0.01008 -0.01039 49 1D-2 0.01161 0.02742 0.01584 -0.00098 0.00444 50 18 O 1S -0.00055 0.00211 0.00532 0.00183 -0.00132 51 1PX -0.02890 -0.09641 -0.02070 -0.00767 0.00927 52 1PY 0.00422 0.03190 0.00727 -0.02693 -0.06248 53 1PZ -0.00157 0.00064 -0.00015 0.03229 -0.01381 54 19 O 1S -0.08523 -0.17300 0.01124 -0.00921 0.01526 55 1PX -0.17289 -0.37832 -0.00799 0.00012 -0.00564 56 1PY -0.06795 -0.28892 -0.01912 0.04536 -0.03455 57 1PZ -0.13408 -0.21801 0.02728 0.00080 0.02166 41 42 43 44 45 41 17 S 1S 1.76355 42 1PX -0.29110 0.89757 43 1PY 0.12766 -0.10809 0.79911 44 1PZ -0.04778 0.04315 -0.00661 0.76407 45 1D 0 0.03791 -0.01854 -0.01223 0.05376 0.08329 46 1D+1 -0.01811 0.00965 -0.02276 0.06952 0.00963 47 1D-1 -0.02728 0.01076 -0.05094 -0.07196 -0.03035 48 1D+2 0.10206 -0.07497 0.05570 0.03669 0.08795 49 1D-2 -0.05376 0.04037 0.03357 0.00054 -0.03073 50 18 O 1S 0.06037 0.04107 -0.27439 -0.12536 -0.04320 51 1PX 0.04930 0.42923 0.26091 -0.01861 0.05398 52 1PY 0.22746 0.31491 -0.53073 -0.46072 -0.06897 53 1PZ 0.01550 -0.10991 -0.24130 0.23749 -0.24686 54 19 O 1S -0.01626 0.22248 0.28242 -0.04888 -0.06582 55 1PX -0.05718 0.29195 -0.26366 -0.00373 0.06764 56 1PY -0.23923 -0.43772 -0.39103 0.11896 0.14020 57 1PZ -0.04700 0.09157 0.11575 0.39532 -0.12555 46 47 48 49 50 46 1D+1 0.02082 47 1D-1 -0.00424 0.08346 48 1D+2 0.00330 -0.05259 0.15060 49 1D-2 0.00564 0.00385 -0.04071 0.09003 50 18 O 1S -0.01220 0.04684 -0.07532 -0.00274 1.91078 51 1PX -0.09479 -0.03108 0.13785 -0.26329 0.04369 52 1PY -0.03056 0.21457 -0.20537 -0.04626 -0.21893 53 1PZ -0.04604 -0.05762 -0.21314 0.00086 -0.04328 54 19 O 1S 0.00472 -0.03023 -0.14899 0.07043 0.04525 55 1PX -0.02509 -0.03433 0.19313 0.13956 -0.05060 56 1PY 0.03129 0.02255 0.14189 -0.24413 -0.02908 57 1PZ 0.03953 0.25487 -0.16141 0.05443 0.05078 51 52 53 54 55 51 1PX 1.73959 52 1PY 0.00410 1.35898 53 1PZ 0.10358 -0.01800 1.83113 54 19 O 1S -0.12278 0.04968 0.05287 1.84163 55 1PX -0.07948 -0.09902 -0.01291 -0.06933 1.58143 56 1PY 0.16263 0.09927 -0.10074 0.12228 -0.18675 57 1PZ -0.04181 0.15636 -0.07502 -0.10148 -0.13329 56 57 56 1PY 1.43590 57 1PZ -0.07325 1.70474 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10731 2 1PX 0.00000 0.96171 3 1PY 0.00000 0.00000 1.05411 4 1PZ 0.00000 0.00000 0.00000 1.00750 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08431 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98330 7 1PY 0.00000 0.95130 8 1PZ 0.00000 0.00000 1.08537 9 3 C 1S 0.00000 0.00000 0.00000 1.07268 10 1PX 0.00000 0.00000 0.00000 0.00000 0.93224 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95169 12 1PZ 0.00000 0.99765 13 4 C 1S 0.00000 0.00000 1.10790 14 1PX 0.00000 0.00000 0.00000 0.96498 15 1PY 0.00000 0.00000 0.00000 0.00000 1.04560 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98895 17 5 C 1S 0.00000 1.10729 18 1PX 0.00000 0.00000 1.02401 19 1PY 0.00000 0.00000 0.00000 1.01612 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99732 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10540 22 1PX 0.00000 1.05621 23 1PY 0.00000 0.00000 0.97826 24 1PZ 0.00000 0.00000 0.00000 1.01723 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85812 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84019 27 9 H 1S 0.00000 0.85218 28 10 H 1S 0.00000 0.00000 0.85401 29 11 C 1S 0.00000 0.00000 0.00000 1.06703 30 1PX 0.00000 0.00000 0.00000 0.00000 1.09842 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.20860 32 1PZ 0.00000 1.23199 33 12 H 1S 0.00000 0.00000 0.81564 34 13 C 1S 0.00000 0.00000 0.00000 1.08646 35 1PX 0.00000 0.00000 0.00000 0.00000 0.96878 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PY 1.04204 37 1PZ 0.00000 0.98947 38 14 H 1S 0.00000 0.00000 0.84606 39 15 H 1S 0.00000 0.00000 0.00000 0.84792 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.73797 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.76355 42 1PX 0.00000 0.89757 43 1PY 0.00000 0.00000 0.79911 44 1PZ 0.00000 0.00000 0.00000 0.76407 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.08329 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.02082 47 1D-1 0.00000 0.08346 48 1D+2 0.00000 0.00000 0.15060 49 1D-2 0.00000 0.00000 0.00000 0.09003 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.91078 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.73959 52 1PY 0.00000 1.35898 53 1PZ 0.00000 0.00000 1.83113 54 19 O 1S 0.00000 0.00000 0.00000 1.84163 55 1PX 0.00000 0.00000 0.00000 0.00000 1.58143 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.43590 57 1PZ 0.00000 1.70474 Gross orbital populations: 1 1 1 C 1S 1.10731 2 1PX 0.96171 3 1PY 1.05411 4 1PZ 1.00750 5 2 C 1S 1.08431 6 1PX 0.98330 7 1PY 0.95130 8 1PZ 1.08537 9 3 C 1S 1.07268 10 1PX 0.93224 11 1PY 0.95169 12 1PZ 0.99765 13 4 C 1S 1.10790 14 1PX 0.96498 15 1PY 1.04560 16 1PZ 0.98895 17 5 C 1S 1.10729 18 1PX 1.02401 19 1PY 1.01612 20 1PZ 0.99732 21 6 C 1S 1.10540 22 1PX 1.05621 23 1PY 0.97826 24 1PZ 1.01723 25 7 H 1S 0.85812 26 8 H 1S 0.84019 27 9 H 1S 0.85218 28 10 H 1S 0.85401 29 11 C 1S 1.06703 30 1PX 1.09842 31 1PY 1.20860 32 1PZ 1.23199 33 12 H 1S 0.81564 34 13 C 1S 1.08646 35 1PX 0.96878 36 1PY 1.04204 37 1PZ 0.98947 38 14 H 1S 0.84606 39 15 H 1S 0.84792 40 16 H 1S 0.73797 41 17 S 1S 1.76355 42 1PX 0.89757 43 1PY 0.79911 44 1PZ 0.76407 45 1D 0 0.08329 46 1D+1 0.02082 47 1D-1 0.08346 48 1D+2 0.15060 49 1D-2 0.09003 50 18 O 1S 1.91078 51 1PX 1.73959 52 1PY 1.35898 53 1PZ 1.83113 54 19 O 1S 1.84163 55 1PX 1.58143 56 1PY 1.43590 57 1PZ 1.70474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130640 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.104277 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.954271 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.107424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144730 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157096 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.858118 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840192 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852181 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854011 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606044 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815643 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.086752 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846062 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847920 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.737972 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.652494 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.840480 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.563694 Mulliken charges: 1 1 C -0.130640 2 C -0.104277 3 C 0.045729 4 C -0.107424 5 C -0.144730 6 C -0.157096 7 H 0.141882 8 H 0.159808 9 H 0.147819 10 H 0.145989 11 C -0.606044 12 H 0.184357 13 C -0.086752 14 H 0.153938 15 H 0.152080 16 H 0.262028 17 S 1.347506 18 O -0.840480 19 O -0.563694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011243 2 C -0.104277 3 C 0.045729 4 C 0.052384 5 C 0.003089 6 C -0.011107 11 C -0.159659 13 C 0.219266 17 S 1.347506 18 O -0.840480 19 O -0.563694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7831 Y= 3.1520 Z= 3.1518 Tot= 4.5257 N-N= 3.574306700854D+02 E-N=-6.418428047450D+02 KE=-3.491851125113D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.304705 -1.147235 2 O -1.137615 -0.999265 3 O -1.077303 -1.061832 4 O -1.020866 -0.964424 5 O -0.970561 -0.917953 6 O -0.925929 -0.890868 7 O -0.878567 -0.863726 8 O -0.801351 -0.728319 9 O -0.781932 -0.774474 10 O -0.713086 -0.672895 11 O -0.667438 -0.617036 12 O -0.641238 -0.580427 13 O -0.615410 -0.596678 14 O -0.612124 -0.560704 15 O -0.555474 -0.504049 16 O -0.549862 -0.507001 17 O -0.523227 -0.511667 18 O -0.521829 -0.464016 19 O -0.512438 -0.468187 20 O -0.485219 -0.414808 21 O -0.455432 -0.440306 22 O -0.451132 -0.416856 23 O -0.440615 -0.384049 24 O -0.428460 -0.420602 25 O -0.396913 -0.296187 26 O -0.366325 -0.312777 27 O -0.353397 -0.371618 28 O -0.316861 -0.321953 29 O -0.295538 -0.249345 30 V -0.014623 -0.230359 31 V 0.000845 -0.221984 32 V 0.022686 -0.236042 33 V 0.042743 -0.169281 34 V 0.059650 -0.157994 35 V 0.094452 -0.227915 36 V 0.128954 -0.086571 37 V 0.132313 -0.228093 38 V 0.135805 -0.213159 39 V 0.154312 -0.251471 40 V 0.162181 -0.230850 41 V 0.165767 -0.200348 42 V 0.175001 -0.223646 43 V 0.183417 -0.198331 44 V 0.189494 -0.209740 45 V 0.199570 -0.254580 46 V 0.202839 -0.205080 47 V 0.213769 -0.242936 48 V 0.218619 -0.243078 49 V 0.219419 -0.248432 50 V 0.230579 -0.226228 51 V 0.232442 -0.212963 52 V 0.236410 -0.228683 53 V 0.280526 -0.097163 54 V 0.287169 -0.129018 55 V 0.303467 -0.080217 56 V 0.315307 -0.088706 57 V 0.318558 -0.086730 Total kinetic energy from orbitals=-3.491851125113D+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 -0.036400532 -0.003924449 -0.001388671 2 6 0.182075018 -0.093919565 0.058164396 3 6 0.190174043 0.102978869 0.076300996 4 6 -0.038276074 0.003261641 -0.000104374 5 6 0.016295650 0.033439895 -0.000534446 6 6 0.016907990 -0.031775330 -0.000837568 7 1 0.000300471 -0.000432460 -0.000108507 8 1 -0.001005118 -0.000735780 -0.001020488 9 1 -0.000214061 -0.000174539 0.000129980 10 1 -0.000270892 -0.000099738 0.000113755 11 6 -0.060999215 -0.080315848 0.214162002 12 1 -0.027479748 -0.004674469 0.087370861 13 6 -0.111803239 0.046027549 -0.000271729 14 1 0.005023205 0.009072211 -0.017169600 15 1 -0.000546717 0.006617753 0.040629943 16 1 0.010462519 -0.032130305 0.015526923 17 16 -0.079688081 -0.032018557 -0.281428398 18 8 -0.011558016 0.000044923 -0.120920965 19 8 -0.052997201 0.078758200 -0.068614112 ------------------------------------------------------------------- Cartesian Forces: Max 0.281428398 RMS 0.072674215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.376393355 RMS 0.055748372 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 --- 0.01471 0.01580 0.01798 0.01997 0.02022 Eigenvalues --- 0.02077 0.02106 0.02244 0.02444 0.02590 Eigenvalues --- 0.04158 0.05168 0.05612 0.06143 0.07043 Eigenvalues --- 0.08958 0.09749 0.10819 0.11391 0.12398 Eigenvalues --- 0.13354 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20960 0.21831 0.22000 0.22621 0.22997 Eigenvalues --- 0.24587 0.28517 0.31132 0.33012 0.34015 Eigenvalues --- 0.34808 0.34809 0.34938 0.34965 0.34965 Eigenvalues --- 0.36003 0.36050 0.36060 0.36552 0.52873 Eigenvalues --- 0.53380 0.54770 0.55017 0.59168 0.72071 Eigenvalues --- 0.86997 RFO step: Lambda=-3.86251829D-01 EMin= 1.47079642D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.06363090 RMS(Int)= 0.00231684 Iteration 2 RMS(Cart)= 0.00289175 RMS(Int)= 0.00034956 Iteration 3 RMS(Cart)= 0.00001173 RMS(Int)= 0.00034945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 -0.02302 0.00000 -0.01497 -0.01502 2.76933 R2 2.54496 0.01669 0.00000 0.00857 0.00858 2.55354 R3 2.05987 -0.00044 0.00000 -0.00028 -0.00028 2.05959 R4 2.81087 -0.05733 0.00000 -0.04138 -0.04192 2.76895 R5 2.51182 0.15218 0.00000 0.07017 0.06966 2.58148 R6 2.78438 -0.02444 0.00000 -0.01577 -0.01578 2.76861 R7 2.53925 0.17928 0.00000 0.08699 0.08699 2.62624 R8 2.54496 0.01856 0.00000 0.00957 0.00962 2.55458 R9 2.05987 0.00075 0.00000 0.00048 0.00048 2.06034 R10 2.75561 -0.02560 0.00000 -0.01484 -0.01477 2.74083 R11 2.05731 -0.00011 0.00000 -0.00007 -0.00007 2.05724 R12 2.05731 -0.00029 0.00000 -0.00018 -0.00018 2.05713 R13 2.04077 0.05361 0.00000 0.03347 0.03347 2.07424 R14 2.04003 0.03201 0.00000 0.01997 0.01997 2.06000 R15 2.93111 0.37639 0.00000 0.17841 0.17838 3.10950 R16 2.03988 0.00901 0.00000 0.00562 0.00562 2.04550 R17 2.09031 0.01359 0.00000 0.00884 0.00884 2.09914 R18 2.87793 0.09235 0.00000 0.06055 0.06100 2.93893 R19 2.86197 0.03797 0.00000 0.01598 0.01598 2.87795 R20 2.75092 0.09400 0.00000 0.03487 0.03537 2.78629 A1 2.13219 -0.00321 0.00000 -0.00331 -0.00346 2.12873 A2 2.03056 0.00191 0.00000 0.00191 0.00199 2.03255 A3 2.12044 0.00130 0.00000 0.00139 0.00147 2.12191 A4 2.04479 0.01170 0.00000 0.00906 0.00933 2.05412 A5 2.07331 0.01721 0.00000 0.01675 0.01738 2.09069 A6 2.16506 -0.02890 0.00000 -0.02578 -0.02668 2.13837 A7 2.04474 0.00563 0.00000 0.00385 0.00387 2.04861 A8 2.14234 -0.00890 0.00000 -0.00955 -0.00993 2.13241 A9 2.09611 0.00327 0.00000 0.00569 0.00602 2.10213 A10 2.13220 -0.00113 0.00000 -0.00146 -0.00154 2.13066 A11 2.03056 -0.00046 0.00000 -0.00015 -0.00010 2.03046 A12 2.12043 0.00159 0.00000 0.00160 0.00164 2.12207 A13 2.10624 -0.00554 0.00000 -0.00328 -0.00328 2.10295 A14 2.12945 0.00251 0.00000 0.00142 0.00142 2.13087 A15 2.04750 0.00303 0.00000 0.00186 0.00186 2.04937 A16 2.10623 -0.00745 0.00000 -0.00487 -0.00492 2.10131 A17 2.12945 0.00369 0.00000 0.00241 0.00243 2.13188 A18 2.04751 0.00376 0.00000 0.00247 0.00249 2.05000 A19 2.21270 0.00558 0.00000 0.00419 0.00292 2.21562 A20 2.15346 -0.02907 0.00000 -0.02694 -0.02752 2.12595 A21 1.62984 0.05264 0.00000 0.04541 0.04530 1.67513 A22 1.84745 0.00034 0.00000 -0.00109 -0.00138 1.84607 A23 1.41738 0.02152 0.00000 0.02717 0.02687 1.44426 A24 2.02147 -0.01784 0.00000 -0.01353 -0.01276 2.00871 A25 2.17629 -0.01643 0.00000 -0.01143 -0.01116 2.16513 A26 2.26245 -0.00732 0.00000 -0.00806 -0.00875 2.25370 A27 1.52848 0.08759 0.00000 0.06183 0.06187 1.59035 A28 1.77374 0.00799 0.00000 0.00516 0.00480 1.77855 A29 2.14103 -0.05802 0.00000 -0.03750 -0.03755 2.10348 A30 1.43798 -0.01408 0.00000 -0.00616 -0.00553 1.43245 A31 1.34635 0.18122 0.00000 0.14190 0.14209 1.48843 A32 1.93321 -0.11641 0.00000 -0.07096 -0.07065 1.86256 A33 2.44249 -0.03203 0.00000 -0.02123 -0.02033 2.42216 A34 2.23747 0.01971 0.00000 0.00610 0.00680 2.24427 D1 0.00008 -0.00020 0.00000 -0.00270 -0.00266 -0.00257 D2 3.13344 0.00196 0.00000 0.00162 0.00186 3.13530 D3 -3.14153 -0.00042 0.00000 -0.00185 -0.00187 3.13979 D4 -0.00817 0.00173 0.00000 0.00248 0.00265 -0.00552 D5 -0.00001 0.00085 0.00000 0.00161 0.00165 0.00164 D6 3.14158 0.00012 0.00000 0.00097 0.00094 -3.14067 D7 -3.14158 0.00109 0.00000 0.00072 0.00082 -3.14076 D8 0.00000 0.00035 0.00000 0.00007 0.00011 0.00011 D9 -0.00011 -0.00110 0.00000 0.00145 0.00131 0.00120 D10 3.14148 0.00572 0.00000 0.01172 0.01161 -3.13010 D11 -3.13300 -0.00364 0.00000 -0.00336 -0.00357 -3.13656 D12 0.00860 0.00319 0.00000 0.00691 0.00673 0.01533 D13 0.00875 -0.01166 0.00000 -0.00765 -0.00778 0.00097 D14 -2.66275 0.03658 0.00000 0.03663 0.03629 -2.62645 D15 2.25831 -0.02141 0.00000 -0.00991 -0.00976 2.24855 D16 3.14150 -0.00912 0.00000 -0.00281 -0.00285 3.13865 D17 0.47000 0.03912 0.00000 0.04147 0.04123 0.51123 D18 -0.89212 -0.01887 0.00000 -0.00507 -0.00483 -0.89695 D19 0.00008 0.00188 0.00000 0.00087 0.00101 0.00109 D20 -3.14153 0.00260 0.00000 0.00279 0.00287 -3.13866 D21 -3.14151 -0.00476 0.00000 -0.00912 -0.00910 3.13257 D22 0.00007 -0.00404 0.00000 -0.00720 -0.00724 -0.00717 D23 -0.44894 -0.05503 0.00000 -0.05823 -0.05831 -0.50725 D24 3.14140 0.01657 0.00000 0.01579 0.01529 -3.12650 D25 0.97439 0.01089 0.00000 0.00943 0.00905 0.98344 D26 2.69265 -0.04801 0.00000 -0.04767 -0.04770 2.64495 D27 -0.00020 0.02359 0.00000 0.02635 0.02590 0.02570 D28 -2.16720 0.01792 0.00000 0.01999 0.01966 -2.14754 D29 0.00000 -0.00130 0.00000 -0.00208 -0.00212 -0.00212 D30 3.14158 -0.00036 0.00000 0.00006 0.00001 3.14159 D31 -3.14158 -0.00205 0.00000 -0.00409 -0.00407 3.13753 D32 0.00000 -0.00112 0.00000 -0.00195 -0.00194 -0.00194 D33 -0.00004 -0.00011 0.00000 0.00085 0.00079 0.00075 D34 3.14156 0.00059 0.00000 0.00146 0.00147 -3.14016 D35 3.14157 -0.00100 0.00000 -0.00120 -0.00125 3.14032 D36 -0.00002 -0.00030 0.00000 -0.00058 -0.00057 -0.00059 D37 1.56258 -0.00180 0.00000 -0.00148 -0.00239 1.56019 D38 -0.86097 -0.01439 0.00000 -0.01721 -0.01797 -0.87893 D39 -2.50912 -0.00488 0.00000 -0.00512 -0.00470 -2.51382 D40 1.35052 -0.01746 0.00000 -0.02086 -0.02028 1.33024 D41 -0.70396 0.00619 0.00000 0.00678 0.00638 -0.69758 D42 -3.12751 -0.00640 0.00000 -0.00896 -0.00920 -3.13671 D43 0.90740 -0.02929 0.00000 -0.02609 -0.02589 0.88152 D44 -3.09792 -0.00826 0.00000 -0.00932 -0.00991 -3.10783 D45 -1.37060 -0.00563 0.00000 -0.00578 -0.00609 -1.37669 D46 -0.03747 0.04295 0.00000 0.04084 0.04001 0.00254 D47 -1.68944 -0.09384 0.00000 -0.09283 -0.09291 -1.78236 Item Value Threshold Converged? Maximum Force 0.376393 0.000450 NO RMS Force 0.055748 0.000300 NO Maximum Displacement 0.446093 0.001800 NO RMS Displacement 0.064541 0.001200 NO Predicted change in Energy=-1.597079D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243273 0.231809 0.013939 2 6 0 -1.055529 -0.446865 0.024389 3 6 0 -1.058108 -1.912009 0.043182 4 6 0 0.241705 -2.587939 0.051659 5 6 0 1.407132 -1.902994 0.043951 6 6 0 1.408274 -0.452744 0.024102 7 1 0 0.221680 1.321372 -0.001761 8 1 0 0.220002 -3.677954 0.062775 9 1 0 2.373078 -2.405049 0.050248 10 1 0 2.374639 0.048366 0.017237 11 6 0 -2.235627 -2.650139 0.040710 12 1 0 -3.206134 -2.345460 0.453143 13 6 0 -2.206089 0.289555 0.020907 14 1 0 -2.233134 1.371592 0.009814 15 1 0 -3.199433 0.039936 0.450880 16 1 0 -2.230702 -3.739873 0.068744 17 16 0 -2.848596 -1.990338 -1.336430 18 8 0 -2.109423 -3.112409 -2.053330 19 8 0 -2.761028 -0.526735 -1.180929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465467 0.000000 3 C 2.508067 1.465266 0.000000 4 C 2.820001 2.503549 1.465083 0.000000 5 C 2.431636 2.861013 2.465256 1.351824 0.000000 6 C 1.351275 2.463810 2.865808 2.433249 1.450386 7 H 1.089890 2.181424 3.477733 3.909727 3.435684 8 H 3.910137 3.473958 2.180025 1.090287 2.135443 9 H 3.389751 3.948481 3.466435 2.139206 1.088646 10 H 2.139249 3.465741 3.953163 3.391268 2.178208 11 C 3.801484 2.499462 1.389746 2.478137 3.718592 12 H 4.328235 2.900619 2.229342 3.479595 4.652466 13 C 2.450053 1.366059 2.482991 3.777912 4.226485 14 H 2.726116 2.166507 3.487669 4.669525 4.896490 15 H 3.475623 2.239463 2.926018 4.348166 5.016076 16 H 4.679510 3.496698 2.171801 2.727644 4.075362 17 S 4.039936 2.729326 2.261706 3.440041 4.474852 18 O 4.581766 3.540160 2.634689 3.199039 4.269360 19 O 3.320982 2.089951 2.513437 3.845028 4.557190 6 7 8 9 10 6 C 0.000000 7 H 2.134517 0.000000 8 H 3.437363 4.999743 0.000000 9 H 2.177849 4.303188 2.501236 0.000000 10 H 1.088587 2.501227 4.304648 2.453638 0.000000 11 C 4.255212 4.670445 2.662143 4.615227 5.342006 12 H 5.005917 5.040090 3.696800 5.594058 6.088140 13 C 3.689802 2.638034 4.650677 5.313241 4.587076 14 H 4.072868 2.455355 5.614142 5.956663 4.794012 15 H 4.653584 3.681166 5.066150 6.098471 5.590922 16 H 4.904014 5.624531 2.451493 4.793421 5.963437 17 S 4.726117 4.709072 3.771222 5.418555 5.768095 18 O 4.874806 5.413076 3.197493 5.001821 5.863836 19 O 4.340582 3.701687 4.512595 5.603829 5.304849 11 12 13 14 15 11 C 0.000000 12 H 1.097640 0.000000 13 C 2.939909 2.851355 0.000000 14 H 4.021850 3.867783 1.082431 0.000000 15 H 2.886809 2.385407 1.110819 1.703403 0.000000 16 H 1.090106 1.744597 4.029787 5.111805 3.920641 17 S 1.645474 1.859171 2.730035 3.673382 2.727559 18 O 2.148168 2.841372 3.985620 4.937422 4.170908 19 O 2.505452 2.485171 1.555216 2.302214 1.782167 16 17 18 19 16 H 0.000000 17 S 2.327484 0.000000 18 O 2.216217 1.522947 0.000000 19 O 3.488149 1.474442 2.805598 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 1.968054 1.166228 -0.248955 2 6 0 0.607349 0.938444 0.245200 3 6 0 0.220121 -0.438374 0.563682 4 6 0 1.226393 -1.484426 0.364539 5 6 0 2.468154 -1.208301 -0.092859 6 6 0 2.849769 0.154823 -0.408903 7 1 0 2.234063 2.197332 -0.481170 8 1 0 0.919385 -2.502813 0.604039 9 1 0 3.216025 -1.985424 -0.240906 10 1 0 3.861452 0.320781 -0.774930 11 6 0 -1.050048 -0.761944 1.025600 12 1 0 -1.722795 -0.120839 1.609730 13 6 0 -0.245273 1.994908 0.396978 14 1 0 0.015214 3.021179 0.172094 15 1 0 -1.081143 2.123242 1.117236 16 1 0 -1.327397 -1.786520 1.273899 17 16 0 -1.866244 -0.106256 -0.243842 18 8 0 -1.718150 -1.479301 -0.885857 19 8 0 -1.347103 1.262427 -0.420419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8821111 0.9603977 0.7217769 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5456976934 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000499 -0.009575 0.001432 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.109338729382 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 1.0031 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 -0.035047873 -0.002601082 -0.001130979 2 6 0.121187920 -0.065402295 0.042885979 3 6 0.111672173 0.062456516 0.048657125 4 6 -0.036698603 0.001179378 -0.000716250 5 6 0.013189202 0.027933018 -0.001010650 6 6 0.014452355 -0.026883472 -0.000218083 7 1 0.000570709 -0.000210674 -0.000123476 8 1 0.000020817 -0.000502396 -0.000646345 9 1 -0.000291304 -0.000759838 0.000167722 10 1 -0.000475241 0.000431632 0.000078554 11 6 -0.036697525 -0.035973427 0.108368479 12 1 -0.005721556 -0.003676734 0.065442667 13 6 -0.082208865 0.012978940 -0.013235288 14 1 0.005500017 0.005367394 -0.017229559 15 1 0.005910125 0.004647367 0.036086392 16 1 0.010162404 -0.014609247 0.006103025 17 16 -0.031787833 -0.067541376 -0.191122884 18 8 -0.024176086 0.030142073 -0.044316317 19 8 -0.029560836 0.073024221 -0.038040112 ------------------------------------------------------------------- Cartesian Forces: Max 0.191122884 RMS 0.046850084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.219057992 RMS 0.032681100 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= -1.40D-01 DEPred=-1.60D-01 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0060D+00 Trust test= 8.76D-01 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10622082 RMS(Int)= 0.01736126 Iteration 2 RMS(Cart)= 0.03060561 RMS(Int)= 0.00202431 Iteration 3 RMS(Cart)= 0.00052424 RMS(Int)= 0.00197163 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00197163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76933 -0.02268 -0.03003 0.00000 -0.03030 2.73903 R2 2.55354 0.01442 0.01717 0.00000 0.01726 2.57079 R3 2.05959 -0.00022 -0.00055 0.00000 -0.00055 2.05904 R4 2.76895 -0.04667 -0.08384 0.00000 -0.08620 2.68275 R5 2.58148 0.09427 0.13931 0.00000 0.13676 2.71824 R6 2.76861 -0.02386 -0.03155 0.00000 -0.03163 2.73697 R7 2.62624 0.09202 0.17399 0.00000 0.17446 2.80070 R8 2.55458 0.01494 0.01924 0.00000 0.01952 2.57410 R9 2.06034 0.00050 0.00095 0.00000 0.00095 2.06130 R10 2.74083 -0.02070 -0.02955 0.00000 -0.02918 2.71165 R11 2.05724 0.00009 -0.00014 0.00000 -0.00014 2.05710 R12 2.05713 -0.00022 -0.00036 0.00000 -0.00036 2.05677 R13 2.07424 0.02863 0.06694 0.00000 0.06694 2.14118 R14 2.06000 0.01481 0.03994 0.00000 0.03994 2.09994 R15 3.10950 0.21906 0.35677 0.00000 0.35620 3.46570 R16 2.04550 0.00540 0.01125 0.00000 0.01125 2.05674 R17 2.09914 0.00764 0.01768 0.00000 0.01768 2.11682 R18 2.93893 0.04822 0.12201 0.00000 0.12405 3.06299 R19 2.87795 -0.01308 0.03196 0.00000 0.03196 2.90991 R20 2.78629 0.06968 0.07074 0.00000 0.07308 2.85937 A1 2.12873 -0.00293 -0.00691 0.00000 -0.00773 2.12099 A2 2.03255 0.00205 0.00397 0.00000 0.00438 2.03693 A3 2.12191 0.00088 0.00294 0.00000 0.00335 2.12526 A4 2.05412 0.00920 0.01866 0.00000 0.02016 2.07428 A5 2.09069 0.00808 0.03476 0.00000 0.03821 2.12890 A6 2.13837 -0.01727 -0.05337 0.00000 -0.05838 2.07999 A7 2.04861 0.00654 0.00773 0.00000 0.00770 2.05630 A8 2.13241 -0.00438 -0.01986 0.00000 -0.02194 2.11047 A9 2.10213 -0.00221 0.01204 0.00000 0.01387 2.11600 A10 2.13066 -0.00204 -0.00308 0.00000 -0.00354 2.12711 A11 2.03046 0.00105 -0.00021 0.00000 0.00002 2.03047 A12 2.12207 0.00099 0.00329 0.00000 0.00351 2.12559 A13 2.10295 -0.00473 -0.00657 0.00000 -0.00658 2.09637 A14 2.13087 0.00153 0.00284 0.00000 0.00284 2.13370 A15 2.04937 0.00320 0.00373 0.00000 0.00372 2.05309 A16 2.10131 -0.00604 -0.00983 0.00000 -0.01003 2.09127 A17 2.13188 0.00240 0.00485 0.00000 0.00495 2.13683 A18 2.05000 0.00364 0.00498 0.00000 0.00508 2.05508 A19 2.21562 -0.00154 0.00584 0.00000 -0.00190 2.21372 A20 2.12595 -0.02042 -0.05503 0.00000 -0.05819 2.06776 A21 1.67513 0.03016 0.09059 0.00000 0.09004 1.76518 A22 1.84607 0.00244 -0.00275 0.00000 -0.00482 1.84125 A23 1.44426 0.02202 0.05374 0.00000 0.05196 1.49622 A24 2.00871 -0.01062 -0.02553 0.00000 -0.02127 1.98744 A25 2.16513 -0.01065 -0.02232 0.00000 -0.02082 2.14431 A26 2.25370 -0.00999 -0.01749 0.00000 -0.02158 2.23212 A27 1.59035 0.05228 0.12374 0.00000 0.12387 1.71423 A28 1.77855 0.00829 0.00961 0.00000 0.00746 1.78601 A29 2.10348 -0.04083 -0.07511 0.00000 -0.07549 2.02799 A30 1.43245 0.00243 -0.01106 0.00000 -0.00713 1.42532 A31 1.48843 0.09480 0.28418 0.00000 0.28424 1.77267 A32 1.86256 -0.06365 -0.14130 0.00000 -0.13931 1.72325 A33 2.42216 -0.01604 -0.04066 0.00000 -0.03682 2.38534 A34 2.24427 0.00158 0.01360 0.00000 0.01752 2.26180 D1 -0.00257 0.00017 -0.00531 0.00000 -0.00497 -0.00754 D2 3.13530 0.00411 0.00371 0.00000 0.00511 3.14040 D3 3.13979 -0.00065 -0.00373 0.00000 -0.00380 3.13599 D4 -0.00552 0.00328 0.00529 0.00000 0.00627 0.00075 D5 0.00164 0.00108 0.00330 0.00000 0.00348 0.00513 D6 -3.14067 -0.00010 0.00188 0.00000 0.00169 -3.13898 D7 -3.14076 0.00195 0.00164 0.00000 0.00226 -3.13850 D8 0.00011 0.00077 0.00022 0.00000 0.00047 0.00058 D9 0.00120 -0.00185 0.00262 0.00000 0.00175 0.00295 D10 -3.13010 0.00344 0.02322 0.00000 0.02218 -3.10792 D11 -3.13656 -0.00596 -0.00714 0.00000 -0.00825 3.13837 D12 0.01533 -0.00067 0.01346 0.00000 0.01218 0.02751 D13 0.00097 -0.00630 -0.01556 0.00000 -0.01639 -0.01541 D14 -2.62645 0.02653 0.07259 0.00000 0.07035 -2.55610 D15 2.24855 -0.02067 -0.01952 0.00000 -0.01900 2.22955 D16 3.13865 -0.00211 -0.00569 0.00000 -0.00611 3.13255 D17 0.51123 0.03073 0.08245 0.00000 0.08063 0.59186 D18 -0.89695 -0.01648 -0.00965 0.00000 -0.00872 -0.90567 D19 0.00109 0.00243 0.00203 0.00000 0.00290 0.00399 D20 -3.13866 0.00232 0.00573 0.00000 0.00618 -3.13248 D21 3.13257 -0.00278 -0.01819 0.00000 -0.01782 3.11475 D22 -0.00717 -0.00289 -0.01449 0.00000 -0.01454 -0.02172 D23 -0.50725 -0.04253 -0.11662 0.00000 -0.11640 -0.62365 D24 -3.12650 0.00724 0.03059 0.00000 0.02767 -3.09882 D25 0.98344 0.00748 0.01810 0.00000 0.01631 0.99975 D26 2.64495 -0.03713 -0.09541 0.00000 -0.09523 2.54973 D27 0.02570 0.01264 0.05180 0.00000 0.04885 0.07455 D28 -2.14754 0.01288 0.03932 0.00000 0.03749 -2.11006 D29 -0.00212 -0.00122 -0.00424 0.00000 -0.00444 -0.00656 D30 3.14159 -0.00070 0.00002 0.00000 -0.00029 3.14130 D31 3.13753 -0.00110 -0.00814 0.00000 -0.00791 3.12963 D32 -0.00194 -0.00058 -0.00388 0.00000 -0.00375 -0.00569 D33 0.00075 -0.00060 0.00157 0.00000 0.00120 0.00195 D34 -3.14016 0.00053 0.00293 0.00000 0.00291 -3.13725 D35 3.14032 -0.00109 -0.00250 0.00000 -0.00277 3.13755 D36 -0.00059 0.00003 -0.00114 0.00000 -0.00106 -0.00164 D37 1.56019 -0.00651 -0.00477 0.00000 -0.00947 1.55072 D38 -0.87893 -0.00974 -0.03593 0.00000 -0.04006 -0.91899 D39 -2.51382 -0.00970 -0.00941 0.00000 -0.00680 -2.52062 D40 1.33024 -0.01293 -0.04057 0.00000 -0.03738 1.29286 D41 -0.69758 0.00306 0.01276 0.00000 0.01069 -0.68689 D42 -3.13671 -0.00017 -0.01840 0.00000 -0.01990 3.12658 D43 0.88152 -0.01627 -0.05177 0.00000 -0.05103 0.83049 D44 -3.10783 -0.01024 -0.01981 0.00000 -0.02357 -3.13139 D45 -1.37669 0.00265 -0.01218 0.00000 -0.01464 -1.39133 D46 0.00254 0.02047 0.08001 0.00000 0.07513 0.07767 D47 -1.78236 -0.04532 -0.18583 0.00000 -0.18708 -1.96944 Item Value Threshold Converged? Maximum Force 0.219058 0.000450 NO RMS Force 0.032681 0.000300 NO Maximum Displacement 0.845748 0.001800 NO RMS Displacement 0.132971 0.001200 NO Predicted change in Energy=-5.654711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304154 0.231896 0.014136 2 6 0 -0.968834 -0.460662 0.041012 3 6 0 -0.975806 -1.879259 0.095288 4 6 0 0.301828 -2.560789 0.124761 5 6 0 1.481150 -1.879376 0.106424 6 6 0 1.483356 -0.445607 0.048456 7 1 0 0.268821 1.319902 -0.032937 8 1 0 0.268346 -3.650575 0.157468 9 1 0 2.444772 -2.385269 0.128636 10 1 0 2.447367 0.059361 0.031383 11 6 0 -2.250251 -2.635647 0.081767 12 1 0 -3.227022 -2.329605 0.567656 13 6 0 -2.221301 0.245896 0.006600 14 1 0 -2.285983 1.331832 -0.027084 15 1 0 -3.183992 -0.035733 0.505295 16 1 0 -2.210133 -3.742851 0.167471 17 16 0 -2.999748 -2.038961 -1.482093 18 8 0 -2.428264 -3.042280 -2.500881 19 8 0 -2.902480 -0.550148 -1.230131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449434 0.000000 3 C 2.470194 1.419652 0.000000 4 C 2.794876 2.456039 1.448344 0.000000 5 C 2.418947 2.831863 2.456981 1.362153 0.000000 6 C 1.360406 2.452247 2.846933 2.424010 1.434942 7 H 1.089597 2.169716 3.435137 3.884034 3.424112 8 H 3.885281 3.423408 2.165489 1.090791 2.147241 9 H 3.383032 3.919757 3.457964 2.150124 1.088572 10 H 2.150216 3.455568 3.934520 3.387809 2.167467 11 C 3.840880 2.524727 1.482064 2.553538 3.807348 12 H 4.397371 2.978206 2.343910 3.564040 4.752086 13 C 2.525505 1.438430 2.464834 3.775926 4.270232 14 H 2.814315 2.225433 3.470251 4.676785 4.951865 15 H 3.532708 2.302835 2.905646 4.321071 5.032064 16 H 4.705716 3.511350 2.236459 2.776516 4.135436 17 S 4.279166 2.989228 2.570987 3.708730 4.756815 18 O 4.950924 3.905880 3.194111 3.818275 4.840857 19 O 3.527364 2.315771 2.689859 4.018208 4.771733 6 7 8 9 10 6 C 0.000000 7 H 2.144468 0.000000 8 H 3.429279 4.974123 0.000000 9 H 2.166342 4.299903 2.517669 0.000000 10 H 1.088395 2.517770 4.304377 2.446566 0.000000 11 C 4.328649 4.690974 2.716458 4.701928 5.416015 12 H 5.099674 5.089256 3.759098 5.689032 6.180084 13 C 3.768873 2.712150 4.626401 5.358186 4.672459 14 H 4.168082 2.554838 5.602056 6.018400 4.901755 15 H 4.707530 3.748247 5.010660 6.111070 5.652066 16 H 4.952559 5.640642 2.480216 4.848987 6.013954 17 S 4.997957 4.905665 3.995735 5.688336 6.030309 18 O 5.342527 5.691541 3.835172 5.576065 6.309066 19 O 4.569602 3.871370 4.646742 5.814380 5.530261 11 12 13 14 15 11 C 0.000000 12 H 1.133063 0.000000 13 C 2.882668 2.821252 0.000000 14 H 3.969132 3.826929 1.088382 0.000000 15 H 2.794781 2.295123 1.120172 1.720489 0.000000 16 H 1.111241 1.786470 3.992005 5.078977 3.847759 17 S 1.833967 2.082690 2.835976 3.740154 2.827822 18 O 2.620517 3.249898 4.140337 5.027203 4.318280 19 O 2.548682 2.550261 1.620862 2.317162 1.831823 16 17 18 19 16 H 0.000000 17 S 2.499558 0.000000 18 O 2.767396 1.539861 0.000000 19 O 3.553306 1.513113 2.837324 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 2.060109 1.136305 -0.359516 2 6 0 0.752386 0.900473 0.219364 3 6 0 0.403826 -0.419326 0.609297 4 6 0 1.385511 -1.465040 0.408111 5 6 0 2.609554 -1.208364 -0.131606 6 6 0 2.956375 0.126687 -0.527098 7 1 0 2.289008 2.160888 -0.651161 8 1 0 1.089275 -2.471097 0.707975 9 1 0 3.352034 -1.989447 -0.285298 10 1 0 3.942906 0.287454 -0.957809 11 6 0 -0.936160 -0.719972 1.166580 12 1 0 -1.556924 -0.053176 1.840276 13 6 0 -0.202153 1.960877 0.402344 14 1 0 0.004780 2.994774 0.132508 15 1 0 -0.955622 2.074162 1.223463 16 1 0 -1.151643 -1.758857 1.496945 17 16 0 -2.023385 -0.131338 -0.188000 18 8 0 -2.137251 -1.393299 -1.063020 19 8 0 -1.464791 1.266658 -0.339949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8573648 0.8191099 0.6575165 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 343.7856397384 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 -0.000310 -0.020608 0.004765 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.106294922568E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-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 -0.029566220 0.001639845 -0.001005544 2 6 0.027804131 -0.013604914 0.019992400 3 6 0.006687337 0.000746496 0.018435595 4 6 -0.029256166 -0.004311016 -0.001093085 5 6 0.007136280 0.015807016 -0.001262384 6 6 0.009333097 -0.016108318 0.000502722 7 1 0.001187899 0.000179443 -0.000158295 8 1 0.001723819 -0.000109453 -0.000038536 9 1 -0.000610973 -0.001840469 0.000282362 10 1 -0.000885056 0.001488589 0.000003790 11 6 -0.004928319 0.002280148 0.001329993 12 1 0.023997588 -0.001687479 0.028491770 13 6 -0.040550957 -0.026132359 -0.026879254 14 1 0.006591196 -0.001101489 -0.017194952 15 1 0.016441856 0.001820183 0.026048736 16 1 0.006998245 0.008374586 -0.000428479 17 16 0.014545958 -0.077585280 -0.086545552 18 8 -0.021321974 0.049754037 0.039627033 19 8 0.004672258 0.060390435 -0.000108320 ------------------------------------------------------------------- Cartesian Forces: Max 0.086545552 RMS 0.023668345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066548788 RMS 0.012001343 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01483 0.01563 0.01794 0.01939 0.01999 Eigenvalues --- 0.02076 0.02098 0.02213 0.02419 0.02477 Eigenvalues --- 0.04145 0.05529 0.05955 0.06751 0.07039 Eigenvalues --- 0.09581 0.09932 0.11132 0.11281 0.12378 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16156 Eigenvalues --- 0.20979 0.22000 0.22296 0.22724 0.24551 Eigenvalues --- 0.25176 0.29745 0.31351 0.33057 0.33990 Eigenvalues --- 0.34791 0.34808 0.34809 0.34965 0.34965 Eigenvalues --- 0.36036 0.36060 0.36321 0.36855 0.46744 Eigenvalues --- 0.52913 0.54043 0.54881 0.58235 0.74277 Eigenvalues --- 0.87145 RFO step: Lambda=-5.63470472D-02 EMin= 1.48330755D-02 Quartic linear search produced a step of 0.31483. Iteration 1 RMS(Cart)= 0.07296339 RMS(Int)= 0.00772024 Iteration 2 RMS(Cart)= 0.00709644 RMS(Int)= 0.00367254 Iteration 3 RMS(Cart)= 0.00010539 RMS(Int)= 0.00367126 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00367126 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00367126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73903 -0.01949 -0.00954 -0.05063 -0.06024 2.67879 R2 2.57079 0.01040 0.00543 0.01807 0.02348 2.59428 R3 2.05904 0.00015 -0.00017 0.00055 0.00037 2.05941 R4 2.68275 -0.01685 -0.02714 -0.04020 -0.06616 2.61660 R5 2.71824 0.00828 0.04306 -0.00974 0.03386 2.75210 R6 2.73697 -0.01909 -0.00996 -0.04963 -0.05958 2.67739 R7 2.80070 -0.02039 0.05492 -0.07259 -0.01705 2.78365 R8 2.57410 0.00835 0.00614 0.01313 0.01936 2.59345 R9 2.06130 0.00006 0.00030 -0.00004 0.00026 2.06156 R10 2.71165 -0.00852 -0.00919 -0.01282 -0.02194 2.68970 R11 2.05710 0.00032 -0.00004 0.00093 0.00089 2.05799 R12 2.05677 -0.00009 -0.00011 -0.00019 -0.00030 2.05646 R13 2.14118 -0.00893 0.02107 -0.03791 -0.01684 2.12434 R14 2.09994 -0.00812 0.01257 -0.02967 -0.01709 2.08285 R15 3.46570 0.04316 0.11214 0.02408 0.13479 3.60048 R16 2.05674 -0.00096 0.00354 -0.00510 -0.00156 2.05518 R17 2.11682 -0.00299 0.00556 -0.01297 -0.00740 2.10941 R18 3.06299 -0.01358 0.03906 -0.06951 -0.03001 3.03298 R19 2.90991 -0.06655 0.01006 -0.10280 -0.09274 2.81718 R20 2.85937 0.03391 0.02301 0.02923 0.05131 2.91068 A1 2.12099 -0.00337 -0.00244 -0.01486 -0.01762 2.10338 A2 2.03693 0.00291 0.00138 0.01408 0.01562 2.05255 A3 2.12526 0.00046 0.00105 0.00078 0.00199 2.12725 A4 2.07428 0.00438 0.00635 0.00960 0.01641 2.09069 A5 2.12890 -0.00522 0.01203 -0.01459 -0.00180 2.12710 A6 2.07999 0.00082 -0.01838 0.00468 -0.01649 2.06350 A7 2.05630 0.00705 0.00242 0.02750 0.03007 2.08637 A8 2.11047 0.00172 -0.00691 -0.01159 -0.02129 2.08918 A9 2.11600 -0.00886 0.00437 -0.01749 -0.01229 2.10371 A10 2.12711 -0.00428 -0.00111 -0.02191 -0.02319 2.10392 A11 2.03047 0.00392 0.00001 0.02105 0.02114 2.05161 A12 2.12559 0.00036 0.00111 0.00086 0.00205 2.12763 A13 2.09637 -0.00185 -0.00207 -0.00109 -0.00327 2.09310 A14 2.13370 -0.00105 0.00089 -0.01023 -0.00930 2.12441 A15 2.05309 0.00290 0.00117 0.01127 0.01248 2.06557 A16 2.09127 -0.00194 -0.00316 0.00062 -0.00276 2.08852 A17 2.13683 -0.00081 0.00156 -0.01008 -0.00844 2.12839 A18 2.05508 0.00274 0.00160 0.00944 0.01111 2.06619 A19 2.21372 -0.01008 -0.00060 -0.08530 -0.10186 2.11186 A20 2.06776 -0.00714 -0.01832 -0.04200 -0.06565 2.00211 A21 1.76518 0.00190 0.02835 0.00305 0.03457 1.79974 A22 1.84125 0.00413 -0.00152 0.01961 0.00572 1.84697 A23 1.49622 0.02016 0.01636 0.17308 0.19442 1.69063 A24 1.98744 0.00085 -0.00670 0.01078 0.00499 1.99243 A25 2.14431 -0.00306 -0.00656 -0.03500 -0.04368 2.10063 A26 2.23212 -0.01374 -0.00679 -0.08603 -0.10412 2.12800 A27 1.71423 0.01116 0.03900 0.03746 0.08038 1.79461 A28 1.78601 0.00958 0.00235 0.06666 0.06939 1.85540 A29 2.02799 -0.01925 -0.02377 -0.09463 -0.11973 1.90826 A30 1.42532 0.01908 -0.00224 0.15908 0.16847 1.59379 A31 1.77267 0.00823 0.08949 -0.00146 0.08870 1.86138 A32 1.72325 -0.00593 -0.04386 0.01982 -0.02534 1.69791 A33 2.38534 -0.00377 -0.01159 -0.02963 -0.04223 2.34311 A34 2.26180 -0.01479 0.00552 -0.06291 -0.05627 2.20553 D1 -0.00754 0.00014 -0.00156 -0.01336 -0.01455 -0.02209 D2 3.14040 0.00444 0.00161 0.04450 0.04647 -3.09632 D3 3.13599 -0.00077 -0.00120 -0.01576 -0.01684 3.11915 D4 0.00075 0.00353 0.00197 0.04210 0.04417 0.04492 D5 0.00513 0.00106 0.00110 0.01486 0.01579 0.02092 D6 -3.13898 -0.00009 0.00053 0.00372 0.00413 -3.13485 D7 -3.13850 0.00202 0.00071 0.01740 0.01820 -3.12030 D8 0.00058 0.00087 0.00015 0.00626 0.00653 0.00711 D9 0.00295 -0.00167 0.00055 -0.00142 -0.00155 0.00140 D10 -3.10792 0.00166 0.00698 0.05665 0.06233 -3.04559 D11 3.13837 -0.00587 -0.00260 -0.05770 -0.06030 3.07807 D12 0.02751 -0.00254 0.00384 0.00037 0.00358 0.03108 D13 -0.01541 0.00119 -0.00516 0.02659 0.02190 0.00648 D14 -2.55610 0.01459 0.02215 0.12996 0.14630 -2.40980 D15 2.22955 -0.01703 -0.00598 -0.09339 -0.09740 2.13215 D16 3.13255 0.00549 -0.00192 0.08462 0.08188 -3.06876 D17 0.59186 0.01889 0.02538 0.18799 0.20628 0.79814 D18 -0.90567 -0.01273 -0.00275 -0.03536 -0.03742 -0.94309 D19 0.00399 0.00212 0.00091 0.01501 0.01643 0.02042 D20 -3.13248 0.00146 0.00194 0.01562 0.01784 -3.11464 D21 3.11475 -0.00103 -0.00561 -0.04314 -0.04815 3.06660 D22 -0.02172 -0.00168 -0.00458 -0.04253 -0.04674 -0.06845 D23 -0.62365 -0.02300 -0.03665 -0.21238 -0.24061 -0.86426 D24 -3.09882 -0.00013 0.00871 -0.01989 -0.01358 -3.11240 D25 0.99975 0.00170 0.00513 -0.01014 -0.00606 0.99370 D26 2.54973 -0.01984 -0.02998 -0.15311 -0.17683 2.37289 D27 0.07455 0.00303 0.01538 0.03938 0.05020 0.12475 D28 -2.11006 0.00485 0.01180 0.04913 0.05772 -2.05234 D29 -0.00656 -0.00092 -0.00140 -0.01388 -0.01507 -0.02164 D30 3.14130 -0.00079 -0.00009 -0.00541 -0.00559 3.13571 D31 3.12963 -0.00022 -0.00249 -0.01447 -0.01650 3.11313 D32 -0.00569 -0.00009 -0.00118 -0.00599 -0.00701 -0.01271 D33 0.00195 -0.00069 0.00038 -0.00122 -0.00103 0.00092 D34 -3.13725 0.00041 0.00092 0.00943 0.01025 -3.12699 D35 3.13755 -0.00082 -0.00087 -0.00938 -0.01027 3.12728 D36 -0.00164 0.00028 -0.00033 0.00126 0.00101 -0.00063 D37 1.55072 -0.00645 -0.00298 -0.04437 -0.05072 1.50000 D38 -0.91899 -0.00321 -0.01261 -0.02025 -0.03452 -0.95351 D39 -2.52062 -0.01280 -0.00214 -0.09840 -0.09650 -2.61712 D40 1.29286 -0.00957 -0.01177 -0.07428 -0.08031 1.21255 D41 -0.68689 0.00059 0.00337 -0.00064 0.00351 -0.68339 D42 3.12658 0.00382 -0.00626 0.02348 0.01970 -3.13690 D43 0.83049 -0.00417 -0.01607 -0.01973 -0.03231 0.79818 D44 -3.13139 -0.01174 -0.00742 -0.09685 -0.10234 3.04945 D45 -1.39133 0.00924 -0.00461 0.05908 0.03907 -1.35226 D46 0.07767 0.00057 0.02365 0.01567 0.03582 0.11350 D47 -1.96944 -0.00255 -0.05890 0.01415 -0.04380 -2.01324 Item Value Threshold Converged? Maximum Force 0.066549 0.000450 NO RMS Force 0.012001 0.000300 NO Maximum Displacement 0.313924 0.001800 NO RMS Displacement 0.075530 0.001200 NO Predicted change in Energy=-3.255045D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265897 0.214715 0.013110 2 6 0 -0.963455 -0.488675 0.071385 3 6 0 -0.962068 -1.871479 0.142724 4 6 0 0.271107 -2.568901 0.158403 5 6 0 1.460094 -1.884185 0.127649 6 6 0 1.459227 -0.462819 0.052905 7 1 0 0.222994 1.300938 -0.063886 8 1 0 0.234037 -3.658767 0.189152 9 1 0 2.418790 -2.400547 0.144414 10 1 0 2.416268 0.053863 0.015966 11 6 0 -2.236946 -2.606791 0.080623 12 1 0 -3.104821 -2.317129 0.733778 13 6 0 -2.245852 0.194881 -0.024338 14 1 0 -2.285226 1.274401 -0.150293 15 1 0 -3.109444 -0.076141 0.628946 16 1 0 -2.142786 -3.701004 0.173725 17 16 0 -2.990733 -2.026688 -1.570266 18 8 0 -2.427739 -2.910324 -2.630771 19 8 0 -2.933363 -0.513223 -1.289997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417554 0.000000 3 C 2.424233 1.384643 0.000000 4 C 2.787410 2.420548 1.416815 0.000000 5 C 2.417562 2.797177 2.422242 1.372397 0.000000 6 C 1.372833 2.422890 2.802688 2.420401 1.423330 7 H 1.089793 2.151436 3.392829 3.876517 3.422296 8 H 3.877611 3.390772 2.151097 1.090929 2.157809 9 H 3.389954 3.885893 3.422005 2.154317 1.089041 10 H 2.156381 3.423441 3.890523 3.391298 2.163971 11 C 3.772225 2.471494 1.473043 2.509545 3.767291 12 H 4.276837 2.892656 2.267011 3.433851 4.625287 13 C 2.512107 1.456350 2.438412 3.742589 4.252017 14 H 2.767285 2.214646 3.425371 4.626133 4.907274 15 H 3.443367 2.255288 2.840928 4.226510 4.939736 16 H 4.600045 3.423500 2.177664 2.666228 4.035307 17 S 4.258710 3.028260 2.659681 3.731205 4.765824 18 O 4.900169 3.912820 3.304492 3.896131 4.876176 19 O 3.530333 2.394682 2.789902 4.073365 4.815778 6 7 8 9 10 6 C 0.000000 7 H 2.157023 0.000000 8 H 3.425454 4.966167 0.000000 9 H 2.164238 4.308817 2.521560 0.000000 10 H 1.088234 2.524286 4.309959 2.457771 0.000000 11 C 4.273065 4.619798 2.687785 4.660739 5.360566 12 H 4.973187 4.980063 3.639310 5.555590 6.051387 13 C 3.763794 2.705574 4.587595 5.340750 4.664427 14 H 4.132814 2.509849 5.549599 5.976610 4.860186 15 H 4.621049 3.671717 4.920110 6.016561 5.561127 16 H 4.845094 5.538303 2.377248 4.743419 5.908375 17 S 4.988238 4.865215 4.019747 5.687076 6.006704 18 O 5.319859 5.599108 3.949327 5.608063 6.265463 19 O 4.593558 3.841500 4.702632 5.853637 5.535854 11 12 13 14 15 11 C 0.000000 12 H 1.124154 0.000000 13 C 2.803652 2.760935 0.000000 14 H 3.888355 3.788457 1.087556 0.000000 15 H 2.732416 2.243444 1.116254 1.763664 0.000000 16 H 1.102196 1.776029 3.902278 4.987979 3.779059 17 S 1.905295 2.325078 2.807153 3.662138 2.941982 18 O 2.734994 3.482888 4.058186 4.866724 4.372993 19 O 2.597426 2.716457 1.604984 2.216891 1.975952 16 17 18 19 16 H 0.000000 17 S 2.562001 0.000000 18 O 2.927725 1.490787 0.000000 19 O 3.595753 1.540266 2.792745 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 1.999772 1.162997 -0.386430 2 6 0 0.765729 0.881633 0.251874 3 6 0 0.477869 -0.412079 0.652728 4 6 0 1.423118 -1.441774 0.421217 5 6 0 2.627679 -1.161906 -0.173913 6 6 0 2.923510 0.167516 -0.587421 7 1 0 2.180426 2.189012 -0.706285 8 1 0 1.152255 -2.453385 0.726836 9 1 0 3.370247 -1.937432 -0.356016 10 1 0 3.880418 0.358609 -1.069152 11 6 0 -0.851183 -0.726503 1.204646 12 1 0 -1.302566 -0.098710 2.020643 13 6 0 -0.257897 1.902038 0.430536 14 1 0 -0.094798 2.913829 0.066592 15 1 0 -0.833953 2.000121 1.381620 16 1 0 -0.981684 -1.773370 1.523826 17 16 0 -2.036150 -0.181255 -0.184131 18 8 0 -2.152094 -1.333102 -1.123413 19 8 0 -1.528345 1.266835 -0.316760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8601095 0.8096239 0.6635284 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 343.9154891750 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.006793 -0.007477 -0.007915 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.400853428699E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9988 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 -0.006723139 0.008106068 0.000394705 2 6 0.004585666 0.016418169 0.007377426 3 6 -0.008820118 -0.021776643 0.006250008 4 6 -0.004588471 -0.009559766 0.001363859 5 6 0.007218458 0.009494684 -0.001029563 6 6 0.007250794 -0.009060587 0.000264181 7 1 0.002530642 0.000528475 0.000009640 8 1 0.002773219 -0.000102647 0.000164444 9 1 -0.000551678 -0.001270950 0.000251818 10 1 -0.000837369 0.001287712 0.000072751 11 6 -0.011733526 0.000456662 -0.004373191 12 1 0.017269098 -0.001060467 0.004367704 13 6 -0.038318018 -0.023263411 -0.031016987 14 1 0.003438837 -0.000528132 -0.010797714 15 1 0.013340667 0.002041249 0.009519839 16 1 0.000290688 0.003338273 -0.003831046 17 16 0.003074489 -0.054760639 -0.033289961 18 8 -0.006334466 0.027202054 0.029537898 19 8 0.016134226 0.052509896 0.024764190 ------------------------------------------------------------------- Cartesian Forces: Max 0.054760639 RMS 0.016076798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039528160 RMS 0.007484208 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.11D-02 DEPred=-3.26D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-01 DXNew= 8.4853D-01 1.9336D+00 Trust test= 1.26D+00 RLast= 6.45D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01483 0.01563 0.01784 0.01935 0.01993 Eigenvalues --- 0.02068 0.02114 0.02193 0.02434 0.02472 Eigenvalues --- 0.04056 0.05553 0.06026 0.06894 0.07800 Eigenvalues --- 0.08948 0.10277 0.10848 0.11019 0.12150 Eigenvalues --- 0.15799 0.15998 0.16000 0.16009 0.16327 Eigenvalues --- 0.20127 0.21992 0.22083 0.22830 0.24342 Eigenvalues --- 0.24822 0.29039 0.32952 0.33918 0.34032 Eigenvalues --- 0.34808 0.34809 0.34965 0.34965 0.35810 Eigenvalues --- 0.35888 0.36059 0.36392 0.39864 0.42240 Eigenvalues --- 0.52859 0.53847 0.55271 0.58949 0.71676 Eigenvalues --- 0.86979 RFO step: Lambda=-2.09787707D-02 EMin= 1.48262208D-02 Quartic linear search produced a step of 0.56409. Iteration 1 RMS(Cart)= 0.07007914 RMS(Int)= 0.00819280 Iteration 2 RMS(Cart)= 0.00720671 RMS(Int)= 0.00464860 Iteration 3 RMS(Cart)= 0.00009629 RMS(Int)= 0.00464763 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00464763 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00464763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67879 0.00329 -0.03398 0.03012 -0.00394 2.67485 R2 2.59428 0.00833 0.01325 0.01556 0.02887 2.62315 R3 2.05941 0.00043 0.00021 0.00151 0.00172 2.06113 R4 2.61660 0.01955 -0.03732 0.09511 0.06073 2.67733 R5 2.75210 0.00667 0.01910 0.02190 0.04288 2.79498 R6 2.67739 0.00601 -0.03361 0.04057 0.00690 2.68430 R7 2.78365 -0.00611 -0.00962 0.00816 -0.00046 2.78319 R8 2.59345 0.00894 0.01092 0.01871 0.02971 2.62316 R9 2.06156 0.00001 0.00015 0.00009 0.00024 2.06179 R10 2.68970 -0.00206 -0.01238 -0.00419 -0.01643 2.67327 R11 2.05799 0.00012 0.00050 0.00016 0.00065 2.05864 R12 2.05646 -0.00013 -0.00017 -0.00045 -0.00063 2.05584 R13 2.12434 -0.01107 -0.00950 -0.02835 -0.03785 2.08649 R14 2.08285 -0.00361 -0.00964 -0.00274 -0.01238 2.07047 R15 3.60048 0.00180 0.07603 0.00091 0.07533 3.67582 R16 2.05518 0.00060 -0.00088 0.00438 0.00350 2.05868 R17 2.10941 -0.00525 -0.00418 -0.01714 -0.02132 2.08810 R18 3.03298 -0.03262 -0.01693 -0.12842 -0.14596 2.88702 R19 2.81718 -0.03953 -0.05231 -0.04657 -0.09888 2.71829 R20 2.91068 0.03087 0.02894 0.03684 0.06292 2.97360 A1 2.10338 -0.00120 -0.00994 -0.00322 -0.01332 2.09006 A2 2.05255 0.00322 0.00881 0.02045 0.02934 2.08189 A3 2.12725 -0.00203 0.00113 -0.01722 -0.01602 2.11123 A4 2.09069 -0.00062 0.00926 -0.00646 0.00264 2.09333 A5 2.12710 0.00001 -0.00102 0.00816 0.00697 2.13407 A6 2.06350 0.00043 -0.00930 -0.00317 -0.01436 2.04914 A7 2.08637 -0.00181 0.01696 -0.01593 0.00109 2.08746 A8 2.08918 -0.00139 -0.01201 -0.01205 -0.02654 2.06264 A9 2.10371 0.00303 -0.00693 0.02616 0.01944 2.12314 A10 2.10392 -0.00172 -0.01308 -0.00348 -0.01668 2.08724 A11 2.05161 0.00372 0.01192 0.02088 0.03287 2.08448 A12 2.12763 -0.00200 0.00116 -0.01740 -0.01618 2.11146 A13 2.09310 0.00269 -0.00185 0.01501 0.01324 2.10635 A14 2.12441 -0.00277 -0.00524 -0.01479 -0.02009 2.10432 A15 2.06557 0.00008 0.00704 -0.00022 0.00677 2.07234 A16 2.08852 0.00263 -0.00156 0.01392 0.01242 2.10093 A17 2.12839 -0.00288 -0.00476 -0.01577 -0.02058 2.10781 A18 2.06619 0.00024 0.00627 0.00184 0.00806 2.07425 A19 2.11186 -0.00630 -0.05746 -0.04713 -0.12023 1.99163 A20 2.00211 -0.00066 -0.03703 0.00827 -0.03194 1.97017 A21 1.79974 -0.00088 0.01950 0.01734 0.04006 1.83980 A22 1.84697 0.00173 0.00323 0.01102 0.00052 1.84749 A23 1.69063 0.00656 0.10967 0.03316 0.15073 1.84137 A24 1.99243 0.00076 0.00282 -0.02163 -0.02020 1.97223 A25 2.10063 -0.00203 -0.02464 -0.01681 -0.04350 2.05712 A26 2.12800 -0.00870 -0.05873 -0.05310 -0.12711 2.00089 A27 1.79461 0.00516 0.04534 0.04241 0.09158 1.88619 A28 1.85540 0.00621 0.03914 0.03403 0.07159 1.92698 A29 1.90826 -0.00847 -0.06754 -0.05198 -0.11933 1.78893 A30 1.59379 0.01014 0.09503 0.06308 0.17209 1.76588 A31 1.86138 -0.00540 0.05004 -0.02999 0.01965 1.88102 A32 1.69791 0.00354 -0.01429 0.01971 0.00306 1.70097 A33 2.34311 -0.00370 -0.02382 -0.05144 -0.07763 2.26548 A34 2.20553 -0.00424 -0.03174 0.00811 -0.02375 2.18177 D1 -0.02209 -0.00007 -0.00821 -0.00476 -0.01254 -0.03462 D2 -3.09632 0.00298 0.02621 0.02149 0.04696 -3.04936 D3 3.11915 -0.00051 -0.00950 -0.00373 -0.01282 3.10633 D4 0.04492 0.00254 0.02492 0.02253 0.04667 0.09159 D5 0.02092 0.00079 0.00891 0.00516 0.01373 0.03465 D6 -3.13485 0.00012 0.00233 0.00442 0.00670 -3.12815 D7 -3.12030 0.00125 0.01027 0.00407 0.01401 -3.10629 D8 0.00711 0.00058 0.00369 0.00333 0.00698 0.01409 D9 0.00140 -0.00094 -0.00087 0.00047 -0.00063 0.00077 D10 -3.04559 0.00098 0.03516 0.02094 0.05332 -2.99227 D11 3.07807 -0.00390 -0.03401 -0.02439 -0.05649 3.02158 D12 0.03108 -0.00198 0.00202 -0.00392 -0.00255 0.02854 D13 0.00648 0.00240 0.01235 0.04016 0.05452 0.06100 D14 -2.40980 0.00717 0.08253 0.08403 0.15704 -2.25277 D15 2.13215 -0.00578 -0.05494 -0.00381 -0.05587 2.07628 D16 -3.06876 0.00544 0.04619 0.06615 0.11198 -2.95678 D17 0.79814 0.01022 0.11636 0.11002 0.21450 1.01263 D18 -0.94309 -0.00273 -0.02111 0.02218 0.00159 -0.94150 D19 0.02042 0.00129 0.00927 0.00364 0.01276 0.03318 D20 -3.11464 0.00082 0.01006 0.00224 0.01214 -3.10249 D21 3.06660 -0.00090 -0.02716 -0.01913 -0.04569 3.02091 D22 -0.06845 -0.00137 -0.02636 -0.02053 -0.04630 -0.11476 D23 -0.86426 -0.00946 -0.13572 -0.08727 -0.21077 -1.07503 D24 -3.11240 -0.00467 -0.00766 -0.06356 -0.07298 3.09780 D25 0.99370 -0.00459 -0.00342 -0.05391 -0.05660 0.93709 D26 2.37289 -0.00725 -0.09975 -0.06425 -0.15458 2.21831 D27 0.12475 -0.00246 0.02832 -0.04055 -0.01680 0.10796 D28 -2.05234 -0.00238 0.03256 -0.03089 -0.00042 -2.05275 D29 -0.02164 -0.00066 -0.00850 -0.00387 -0.01203 -0.03367 D30 3.13571 -0.00058 -0.00315 -0.00432 -0.00740 3.12831 D31 3.11313 -0.00015 -0.00931 -0.00226 -0.01122 3.10191 D32 -0.01271 -0.00007 -0.00396 -0.00271 -0.00659 -0.01930 D33 0.00092 -0.00039 -0.00058 -0.00069 -0.00128 -0.00036 D34 -3.12699 0.00028 0.00578 0.00017 0.00584 -3.12115 D35 3.12728 -0.00049 -0.00579 -0.00040 -0.00607 3.12121 D36 -0.00063 0.00018 0.00057 0.00046 0.00106 0.00042 D37 1.50000 -0.00450 -0.02861 -0.04417 -0.07509 1.42492 D38 -0.95351 0.00072 -0.01947 0.02148 0.00392 -0.94959 D39 -2.61712 -0.00913 -0.05444 -0.07734 -0.12792 -2.74504 D40 1.21255 -0.00391 -0.04530 -0.01169 -0.04891 1.16364 D41 -0.68339 -0.00350 0.00198 -0.05386 -0.05110 -0.73449 D42 -3.13690 0.00172 0.01111 0.01178 0.02791 -3.10900 D43 0.79818 -0.00004 -0.01823 -0.01977 -0.03285 0.76533 D44 3.04945 -0.00410 -0.05773 -0.04307 -0.09964 2.94981 D45 -1.35226 0.00519 0.02204 0.00989 0.00981 -1.34245 D46 0.11350 -0.00165 0.02021 -0.00026 0.01697 0.13047 D47 -2.01324 0.00537 -0.02471 0.06206 0.03791 -1.97532 Item Value Threshold Converged? Maximum Force 0.039528 0.000450 NO RMS Force 0.007484 0.000300 NO Maximum Displacement 0.337183 0.001800 NO RMS Displacement 0.072383 0.001200 NO Predicted change in Energy=-1.859971D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243047 0.216385 0.008937 2 6 0 -0.977772 -0.495675 0.087237 3 6 0 -0.967092 -1.909380 0.179948 4 6 0 0.272837 -2.602268 0.194520 5 6 0 1.459991 -1.883807 0.157729 6 6 0 1.446979 -0.472272 0.065026 7 1 0 0.221790 1.301867 -0.095536 8 1 0 0.277239 -3.692772 0.228896 9 1 0 2.419924 -2.398361 0.180675 10 1 0 2.394963 0.059451 0.018880 11 6 0 -2.250128 -2.623565 0.066375 12 1 0 -2.980212 -2.367396 0.854059 13 6 0 -2.289967 0.165673 -0.081049 14 1 0 -2.297439 1.226525 -0.328722 15 1 0 -3.019769 -0.047977 0.720642 16 1 0 -2.136520 -3.712573 0.106290 17 16 0 -3.041906 -2.002495 -1.598258 18 8 0 -2.445067 -2.748525 -2.673613 19 8 0 -2.984917 -0.460712 -1.288809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415472 0.000000 3 C 2.452052 1.416782 0.000000 4 C 2.824913 2.452196 1.420468 0.000000 5 C 2.431850 2.806166 2.427319 1.388119 0.000000 6 C 1.388109 2.424965 2.811801 2.435623 1.414635 7 H 1.090705 2.168758 3.435322 3.915227 3.427214 8 H 3.915490 3.437521 2.175142 1.091055 2.162481 9 H 3.406638 3.895289 3.422131 2.156792 1.089387 10 H 2.157653 3.418798 3.899442 3.408668 2.160949 11 C 3.779489 2.479363 1.472801 2.526307 3.784253 12 H 4.216582 2.846247 2.171833 3.327535 4.520414 13 C 2.535119 1.479039 2.474664 3.782247 4.280136 14 H 2.754717 2.209189 3.444193 4.641094 4.901946 15 H 3.349982 2.184350 2.823235 4.200293 4.873950 16 H 4.594402 3.419283 2.150463 2.654348 4.035087 17 S 4.277549 3.061380 2.734144 3.815927 4.833700 18 O 4.817959 3.853645 3.321353 3.954059 4.900379 19 O 3.544342 2.433795 2.885742 4.171269 4.886193 6 7 8 9 10 6 C 0.000000 7 H 2.162044 0.000000 8 H 3.430271 5.005471 0.000000 9 H 2.160975 4.312745 2.503782 0.000000 10 H 1.087903 2.505866 4.313703 2.463258 0.000000 11 C 4.277460 4.641725 2.749037 4.676876 5.364485 12 H 4.879968 4.961657 3.571896 5.442047 5.956477 13 C 3.793820 2.756822 4.644804 5.368970 4.687199 14 H 4.130570 2.531119 5.580267 5.970996 4.847837 15 H 4.534500 3.604986 4.939292 5.950305 5.461074 16 H 4.831430 5.544995 2.416952 4.742770 5.896621 17 S 5.025752 4.881464 4.148765 5.757856 6.035421 18 O 5.275367 5.492201 4.089879 5.651346 6.209681 19 O 4.634081 3.848838 4.836456 5.926734 5.560911 11 12 13 14 15 11 C 0.000000 12 H 1.104124 0.000000 13 C 2.793415 2.786989 0.000000 14 H 3.870598 3.844661 1.089406 0.000000 15 H 2.766598 2.323591 1.104973 1.802021 0.000000 16 H 1.095646 1.755129 3.885799 4.960829 3.819270 17 S 1.945159 2.480084 2.751052 3.548594 3.032808 18 O 2.749755 3.588330 3.903587 4.617502 4.375409 19 O 2.656007 2.868336 1.527743 2.059408 2.051696 16 17 18 19 16 H 0.000000 17 S 2.578677 0.000000 18 O 2.958455 1.438460 0.000000 19 O 3.638775 1.573564 2.728224 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 1.950991 1.230062 -0.368057 2 6 0 0.749845 0.878479 0.293151 3 6 0 0.520782 -0.466321 0.675659 4 6 0 1.502189 -1.453350 0.392211 5 6 0 2.691009 -1.081759 -0.220572 6 6 0 2.917562 0.261577 -0.601772 7 1 0 2.101879 2.262021 -0.687321 8 1 0 1.307222 -2.494207 0.654898 9 1 0 3.459722 -1.823551 -0.434088 10 1 0 3.851990 0.516071 -1.097363 11 6 0 -0.813157 -0.826910 1.185290 12 1 0 -1.102548 -0.294330 2.108167 13 6 0 -0.363849 1.835618 0.469586 14 1 0 -0.262618 2.822986 0.020519 15 1 0 -0.739003 1.920096 1.505485 16 1 0 -0.907795 -1.894335 1.413520 17 16 0 -2.066259 -0.226730 -0.176019 18 8 0 -2.106659 -1.228188 -1.207821 19 8 0 -1.590959 1.271759 -0.244739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8616603 0.7952630 0.6596378 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 343.2307995019 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 -0.022949 -0.002938 -0.012652 Ang= -3.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.600153007402E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9983 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 -0.007074934 -0.003983314 0.003046717 2 6 0.008475852 -0.004956657 -0.002887933 3 6 0.004881865 0.003474674 -0.007437796 4 6 -0.006410136 0.005564914 0.002663829 5 6 -0.000874075 0.005258767 -0.000468492 6 6 -0.000083093 -0.005546051 0.000376268 7 1 0.000653495 -0.001289755 0.000259312 8 1 0.000354974 0.002011535 0.000130351 9 1 -0.000401171 -0.000680425 0.000094461 10 1 -0.000382581 0.000746343 0.000044878 11 6 -0.002310692 0.004166175 -0.006255700 12 1 0.001679495 0.000261051 -0.002655686 13 6 -0.016546975 -0.016303449 -0.022100548 14 1 0.002767066 0.003424323 -0.001986157 15 1 0.002354223 0.002500460 0.002585118 16 1 -0.002339776 -0.000495318 -0.005367216 17 16 -0.010011636 -0.030672057 0.014996106 18 8 0.010270733 0.001471803 0.000011131 19 8 0.014997365 0.035046982 0.024951356 ------------------------------------------------------------------- Cartesian Forces: Max 0.035046982 RMS 0.009406077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026601993 RMS 0.004788955 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.99D-02 DEPred=-1.86D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-01 DXNew= 1.4270D+00 1.9015D+00 Trust test= 1.07D+00 RLast= 6.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01483 0.01575 0.01773 0.01942 0.01973 Eigenvalues --- 0.02055 0.02125 0.02138 0.02426 0.02449 Eigenvalues --- 0.04033 0.04877 0.06142 0.07476 0.08212 Eigenvalues --- 0.09560 0.10434 0.10770 0.11335 0.12277 Eigenvalues --- 0.15839 0.15996 0.16001 0.16014 0.16555 Eigenvalues --- 0.19242 0.21984 0.22111 0.22885 0.24122 Eigenvalues --- 0.24905 0.28166 0.32970 0.33828 0.34051 Eigenvalues --- 0.34808 0.34822 0.34965 0.34965 0.35794 Eigenvalues --- 0.35858 0.36072 0.36475 0.39842 0.46989 Eigenvalues --- 0.52915 0.53828 0.55395 0.59087 0.71043 Eigenvalues --- 0.86328 RFO step: Lambda=-8.96879715D-03 EMin= 1.48294127D-02 Quartic linear search produced a step of 0.22204. Iteration 1 RMS(Cart)= 0.04225857 RMS(Int)= 0.00214846 Iteration 2 RMS(Cart)= 0.00181053 RMS(Int)= 0.00110651 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00110651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67485 -0.00785 -0.00087 -0.02894 -0.02988 2.64498 R2 2.62315 -0.00193 0.00641 -0.00179 0.00465 2.62780 R3 2.06113 -0.00132 0.00038 -0.00439 -0.00401 2.05712 R4 2.67733 -0.00682 0.01349 -0.03321 -0.01924 2.65809 R5 2.79498 0.00113 0.00952 0.00811 0.01774 2.81272 R6 2.68430 -0.00845 0.00153 -0.03115 -0.02965 2.65465 R7 2.78319 -0.00098 -0.00010 0.00212 0.00244 2.78563 R8 2.62316 -0.00216 0.00660 -0.00241 0.00425 2.62741 R9 2.06179 -0.00200 0.00005 -0.00662 -0.00657 2.05523 R10 2.67327 -0.00726 -0.00365 -0.02430 -0.02785 2.64542 R11 2.05864 -0.00003 0.00015 -0.00007 0.00007 2.05871 R12 2.05584 0.00003 -0.00014 0.00006 -0.00008 2.05576 R13 2.08649 -0.00294 -0.00840 -0.00703 -0.01544 2.07106 R14 2.07047 0.00005 -0.00275 0.00156 -0.00118 2.06929 R15 3.67582 -0.01932 0.01673 -0.02254 -0.00590 3.66992 R16 2.05868 0.00377 0.00078 0.01287 0.01364 2.07232 R17 2.08810 -0.00016 -0.00473 0.00003 -0.00471 2.08339 R18 2.88702 -0.02660 -0.03241 -0.09814 -0.13089 2.75613 R19 2.71829 0.00349 -0.02196 0.00118 -0.02077 2.69752 R20 2.97360 0.02401 0.01397 0.03517 0.04856 3.02217 A1 2.09006 0.00137 -0.00296 0.00529 0.00222 2.09228 A2 2.08189 -0.00004 0.00651 0.00206 0.00863 2.09053 A3 2.11123 -0.00133 -0.00356 -0.00735 -0.01086 2.10037 A4 2.09333 0.00053 0.00059 0.00437 0.00504 2.09837 A5 2.13407 -0.00307 0.00155 -0.00562 -0.00370 2.13037 A6 2.04914 0.00259 -0.00319 0.00381 -0.00015 2.04899 A7 2.08746 -0.00105 0.00024 -0.00319 -0.00301 2.08445 A8 2.06264 0.00200 -0.00589 0.00450 -0.00181 2.06083 A9 2.12314 -0.00083 0.00432 0.00285 0.00723 2.13037 A10 2.08724 0.00217 -0.00370 0.00877 0.00502 2.09225 A11 2.08448 -0.00072 0.00730 -0.00181 0.00551 2.08999 A12 2.11146 -0.00146 -0.00359 -0.00694 -0.01051 2.10094 A13 2.10635 -0.00125 0.00294 -0.00629 -0.00328 2.10306 A14 2.10432 -0.00019 -0.00446 -0.00273 -0.00724 2.09708 A15 2.07234 0.00145 0.00150 0.00915 0.01061 2.08295 A16 2.10093 -0.00175 0.00276 -0.00871 -0.00591 2.09503 A17 2.10781 0.00002 -0.00457 -0.00175 -0.00635 2.10146 A18 2.07425 0.00174 0.00179 0.01057 0.01233 2.08658 A19 1.99163 0.00064 -0.02670 0.00644 -0.02242 1.96920 A20 1.97017 0.00285 -0.00709 0.01272 0.00544 1.97561 A21 1.83980 -0.00109 0.00889 0.00162 0.01082 1.85062 A22 1.84749 0.00102 0.00012 0.00944 0.00848 1.85597 A23 1.84137 -0.00086 0.03347 0.00490 0.04007 1.88143 A24 1.97223 -0.00293 -0.00449 -0.03733 -0.04228 1.92995 A25 2.05712 -0.00264 -0.00966 -0.03398 -0.04417 2.01296 A26 2.00089 -0.00075 -0.02822 -0.01139 -0.04449 1.95640 A27 1.88619 -0.00034 0.02033 0.01796 0.03896 1.92515 A28 1.92698 0.00093 0.01590 0.00364 0.01743 1.94441 A29 1.78893 0.00094 -0.02650 -0.00003 -0.02602 1.76291 A30 1.76588 0.00293 0.03821 0.03864 0.07902 1.84490 A31 1.88102 -0.00628 0.00436 -0.03322 -0.03211 1.84892 A32 1.70097 0.00142 0.00068 -0.00194 -0.00273 1.69824 A33 2.26548 -0.00449 -0.01724 -0.05713 -0.07638 2.18910 A34 2.18177 -0.00233 -0.00527 0.00286 -0.00215 2.17963 D1 -0.03462 0.00027 -0.00278 0.00325 0.00054 -0.03408 D2 -3.04936 -0.00039 0.01043 -0.02141 -0.01136 -3.06072 D3 3.10633 0.00030 -0.00285 0.00785 0.00515 3.11148 D4 0.09159 -0.00035 0.01036 -0.01681 -0.00675 0.08484 D5 0.03465 -0.00020 0.00305 -0.00335 -0.00039 0.03426 D6 -3.12815 -0.00002 0.00149 0.00265 0.00412 -3.12403 D7 -3.10629 -0.00024 0.00311 -0.00803 -0.00504 -3.11133 D8 0.01409 -0.00005 0.00155 -0.00203 -0.00052 0.01357 D9 0.00077 -0.00011 -0.00014 0.00070 0.00062 0.00139 D10 -2.99227 -0.00098 0.01184 -0.03041 -0.01905 -3.01132 D11 3.02158 0.00012 -0.01254 0.02350 0.01170 3.03328 D12 0.02854 -0.00075 -0.00057 -0.00761 -0.00797 0.02056 D13 0.06100 0.00093 0.01211 0.04220 0.05539 0.11639 D14 -2.25277 0.00324 0.03487 0.08707 0.11939 -2.13338 D15 2.07628 0.00027 -0.01241 0.03464 0.02286 2.09914 D16 -2.95678 0.00042 0.02486 0.01807 0.04344 -2.91334 D17 1.01263 0.00273 0.04763 0.06294 0.10744 1.12007 D18 -0.94150 -0.00024 0.00035 0.01051 0.01091 -0.93059 D19 0.03318 -0.00015 0.00283 -0.00475 -0.00207 0.03111 D20 -3.10249 -0.00039 0.00270 -0.00973 -0.00717 -3.10966 D21 3.02091 0.00100 -0.01014 0.02759 0.01758 3.03849 D22 -0.11476 0.00075 -0.01028 0.02261 0.01248 -0.10228 D23 -1.07503 0.00057 -0.04680 -0.02458 -0.06948 -1.14451 D24 3.09780 -0.00348 -0.01621 -0.05192 -0.06792 3.02988 D25 0.93709 -0.00082 -0.01257 -0.01430 -0.02602 0.91107 D26 2.21831 -0.00030 -0.03432 -0.05582 -0.08875 2.12956 D27 0.10796 -0.00436 -0.00373 -0.08316 -0.08720 0.02076 D28 -2.05275 -0.00170 -0.00009 -0.04554 -0.04530 -2.09805 D29 -0.03367 0.00026 -0.00267 0.00505 0.00247 -0.03120 D30 3.12831 -0.00006 -0.00164 -0.00186 -0.00342 3.12489 D31 3.10191 0.00052 -0.00249 0.01013 0.00766 3.10956 D32 -0.01930 0.00020 -0.00146 0.00323 0.00177 -0.01753 D33 -0.00036 -0.00010 -0.00029 -0.00101 -0.00126 -0.00163 D34 -3.12115 -0.00026 0.00130 -0.00676 -0.00552 -3.12667 D35 3.12121 0.00020 -0.00135 0.00563 0.00437 3.12558 D36 0.00042 0.00003 0.00023 -0.00011 0.00012 0.00054 D37 1.42492 -0.00407 -0.01667 -0.07199 -0.08883 1.33609 D38 -0.94959 0.00362 0.00087 0.01346 0.01474 -0.93486 D39 -2.74504 -0.00429 -0.02840 -0.06141 -0.08886 -2.83390 D40 1.16364 0.00339 -0.01086 0.02405 0.01470 1.17834 D41 -0.73449 -0.00506 -0.01135 -0.06605 -0.07733 -0.81181 D42 -3.10900 0.00262 0.00620 0.01941 0.02624 -3.08276 D43 0.76533 0.00053 -0.00729 -0.01418 -0.02044 0.74489 D44 2.94981 -0.00220 -0.02212 -0.04479 -0.06754 2.88227 D45 -1.34245 0.00006 0.00218 -0.02810 -0.03103 -1.37348 D46 0.13047 -0.00249 0.00377 0.00239 0.00625 0.13671 D47 -1.97532 0.00804 0.00842 0.08961 0.09583 -1.87950 Item Value Threshold Converged? Maximum Force 0.026602 0.000450 NO RMS Force 0.004789 0.000300 NO Maximum Displacement 0.166258 0.001800 NO RMS Displacement 0.042540 0.001200 NO Predicted change in Energy=-5.858644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222188 0.197725 -0.005409 2 6 0 -0.979892 -0.516131 0.061422 3 6 0 -0.965693 -1.918997 0.162867 4 6 0 0.264636 -2.596088 0.198146 5 6 0 1.453075 -1.875013 0.170230 6 6 0 1.434746 -0.478863 0.069547 7 1 0 0.202522 1.280883 -0.112149 8 1 0 0.281532 -3.682466 0.246412 9 1 0 2.409609 -2.394677 0.213104 10 1 0 2.373965 0.068958 0.034909 11 6 0 -2.250240 -2.634962 0.061479 12 1 0 -2.927697 -2.412766 0.893825 13 6 0 -2.301968 0.144505 -0.114880 14 1 0 -2.263495 1.199337 -0.412264 15 1 0 -2.959300 -0.003848 0.757687 16 1 0 -2.136485 -3.723827 0.039123 17 16 0 -3.089267 -2.002628 -1.571832 18 8 0 -2.410295 -2.660545 -2.641320 19 8 0 -3.011960 -0.438474 -1.247668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399662 0.000000 3 C 2.433083 1.406601 0.000000 4 C 2.801541 2.427708 1.404780 0.000000 5 C 2.417060 2.788858 2.419179 1.390366 0.000000 6 C 1.390571 2.414939 2.800857 2.422466 1.399896 7 H 1.088582 2.158121 3.417541 3.889865 3.406362 8 H 3.888807 3.413369 2.161567 1.087580 2.155273 9 H 3.398986 3.878229 3.409026 2.154461 1.089425 10 H 2.156003 3.404612 3.888656 3.402703 2.155313 11 C 3.760518 2.470472 1.474092 2.518887 3.782049 12 H 4.188683 2.843249 2.151178 3.272394 4.472576 13 C 2.527090 1.488425 2.474028 3.767797 4.273183 14 H 2.710605 2.194276 3.426233 4.601011 4.858377 15 H 3.277928 2.159925 2.827733 4.174512 4.828604 16 H 4.576450 3.409915 2.154873 2.657530 4.039832 17 S 4.273286 3.053958 2.743309 3.838448 4.866615 18 O 4.695498 3.734887 3.240407 3.901535 4.842262 19 O 3.522453 2.418481 2.892882 4.181119 4.900063 6 7 8 9 10 6 C 0.000000 7 H 2.155944 0.000000 8 H 3.409437 4.976911 0.000000 9 H 2.154370 4.299624 2.487614 0.000000 10 H 1.087859 2.491094 4.300720 2.470328 0.000000 11 C 4.269421 4.623854 2.746149 4.668504 5.356786 12 H 4.842554 4.945027 3.511471 5.380571 5.916444 13 C 3.792840 2.750242 4.631492 5.362274 4.678941 14 H 4.089681 2.485550 5.544639 5.928400 4.794138 15 H 4.472898 3.521969 4.929160 5.902357 5.382510 16 H 4.825392 5.526387 2.427238 4.739608 5.893165 17 S 5.048038 4.873192 4.182123 5.794596 6.059702 18 O 5.185835 5.362683 4.077898 5.608021 6.123849 19 O 4.637875 3.818179 4.858276 5.945923 5.559737 11 12 13 14 15 11 C 0.000000 12 H 1.095956 0.000000 13 C 2.785537 2.819337 0.000000 14 H 3.863477 3.897990 1.096626 0.000000 15 H 2.812513 2.412969 1.102482 1.816751 0.000000 16 H 1.095019 1.753686 3.874932 4.945445 3.877061 17 S 1.942039 2.504752 2.711592 3.504152 3.072242 18 O 2.707655 3.581390 3.776631 4.459701 4.348872 19 O 2.668078 2.913918 1.458480 1.985076 2.052588 16 17 18 19 16 H 0.000000 17 S 2.542734 0.000000 18 O 2.896604 1.427467 0.000000 19 O 3.635358 1.599261 2.691071 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 1.911596 1.246608 -0.341156 2 6 0 0.724352 0.854784 0.288112 3 6 0 0.523612 -0.490401 0.646867 4 6 0 1.525204 -1.435577 0.369629 5 6 0 2.716687 -1.029238 -0.220603 6 6 0 2.912787 0.310549 -0.575885 7 1 0 2.047607 2.284205 -0.640994 8 1 0 1.363210 -2.482033 0.617662 9 1 0 3.502655 -1.755872 -0.423340 10 1 0 3.845505 0.609040 -1.049571 11 6 0 -0.804304 -0.882879 1.152385 12 1 0 -1.049389 -0.414202 2.112278 13 6 0 -0.418223 1.790689 0.472540 14 1 0 -0.309543 2.766052 -0.016792 15 1 0 -0.696300 1.901585 1.533596 16 1 0 -0.907021 -1.962794 1.301718 17 16 0 -2.086849 -0.250450 -0.161628 18 8 0 -2.011947 -1.165727 -1.254478 19 8 0 -1.607730 1.274978 -0.195501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8995662 0.7998615 0.6653341 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 344.5583891112 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.012662 0.001809 -0.006890 Ang= -1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.670781036507E-01 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 0.9981 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 -0.001038131 0.003617428 0.002711237 2 6 0.000939600 0.001291893 -0.003945667 3 6 -0.000803161 -0.002803637 -0.006792012 4 6 -0.000881571 -0.002235712 0.003152588 5 6 0.003334126 -0.001568089 0.000355906 6 6 0.003427302 0.001347595 0.000122015 7 1 0.000388446 0.000521391 -0.000117114 8 1 0.000279668 -0.000598519 -0.000032238 9 1 0.000106025 -0.000706394 -0.000068881 10 1 0.000154174 0.000704873 -0.000119322 11 6 -0.005148815 0.003102283 -0.010589937 12 1 -0.002359672 0.000854573 -0.000784629 13 6 -0.002698259 -0.002016937 -0.006951560 14 1 0.001924867 0.005383448 0.001809494 15 1 -0.001649441 0.002338080 0.001996586 16 1 -0.001434841 -0.001180023 -0.003427915 17 16 -0.010023826 -0.023595354 0.029080410 18 8 0.014015080 -0.004535106 -0.012714555 19 8 0.001468429 0.020078206 0.006315594 ------------------------------------------------------------------- Cartesian Forces: Max 0.029080410 RMS 0.006938461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022262563 RMS 0.004049690 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 5 6 DE= -7.06D-03 DEPred=-5.86D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 2.4000D+00 1.1496D+00 Trust test= 1.21D+00 RLast= 3.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01466 0.01548 0.01687 0.01839 0.01961 Eigenvalues --- 0.01991 0.02045 0.02117 0.02361 0.02435 Eigenvalues --- 0.04038 0.04666 0.06255 0.07852 0.08276 Eigenvalues --- 0.09458 0.10410 0.10828 0.11379 0.12093 Eigenvalues --- 0.15815 0.15998 0.15999 0.16013 0.16396 Eigenvalues --- 0.19644 0.21890 0.21999 0.23006 0.24287 Eigenvalues --- 0.24773 0.29102 0.33140 0.33772 0.34045 Eigenvalues --- 0.34808 0.34834 0.34965 0.34973 0.35790 Eigenvalues --- 0.35823 0.36264 0.36870 0.39986 0.44601 Eigenvalues --- 0.52895 0.54003 0.57190 0.60384 0.72394 Eigenvalues --- 0.83530 RFO step: Lambda=-5.68719130D-03 EMin= 1.46615900D-02 Quartic linear search produced a step of 0.36083. Iteration 1 RMS(Cart)= 0.04149312 RMS(Int)= 0.00189367 Iteration 2 RMS(Cart)= 0.00186125 RMS(Int)= 0.00059023 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00059023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64498 0.00365 -0.01078 0.00909 -0.00172 2.64326 R2 2.62780 0.00403 0.00168 0.00943 0.01109 2.63888 R3 2.05712 0.00052 -0.00145 0.00154 0.00009 2.05721 R4 2.65809 0.00704 -0.00694 0.01911 0.01204 2.67013 R5 2.81272 0.00434 0.00640 0.00906 0.01515 2.82786 R6 2.65465 0.00316 -0.01070 0.00651 -0.00416 2.65049 R7 2.78563 0.00342 0.00088 0.00227 0.00333 2.78896 R8 2.62741 0.00368 0.00153 0.00818 0.00973 2.63714 R9 2.05523 0.00060 -0.00237 0.00164 -0.00073 2.05450 R10 2.64542 0.00379 -0.01005 0.01062 0.00057 2.64599 R11 2.05871 0.00043 0.00003 0.00159 0.00161 2.06033 R12 2.05576 0.00049 -0.00003 0.00181 0.00178 2.05753 R13 2.07106 0.00104 -0.00557 0.00228 -0.00329 2.06776 R14 2.06929 0.00109 -0.00043 0.00303 0.00260 2.07189 R15 3.66992 -0.01956 -0.00213 -0.05108 -0.05293 3.61700 R16 2.07232 0.00476 0.00492 0.01792 0.02285 2.09517 R17 2.08339 0.00225 -0.00170 0.00871 0.00701 2.09040 R18 2.75613 -0.00247 -0.04723 -0.01522 -0.06265 2.69347 R19 2.69752 0.01828 -0.00750 0.03018 0.02268 2.72020 R20 3.02217 0.02226 0.01752 0.03383 0.05143 3.07359 A1 2.09228 0.00046 0.00080 0.00307 0.00381 2.09609 A2 2.09053 0.00018 0.00311 0.00188 0.00502 2.09554 A3 2.10037 -0.00064 -0.00392 -0.00493 -0.00882 2.09155 A4 2.09837 -0.00042 0.00182 -0.00245 -0.00050 2.09787 A5 2.13037 -0.00078 -0.00133 -0.00577 -0.00688 2.12349 A6 2.04899 0.00130 -0.00005 0.01085 0.01000 2.05900 A7 2.08445 -0.00089 -0.00108 -0.00283 -0.00406 2.08039 A8 2.06083 0.00254 -0.00065 0.01252 0.01147 2.07229 A9 2.13037 -0.00153 0.00261 -0.00590 -0.00352 2.12685 A10 2.09225 0.00098 0.00181 0.00476 0.00661 2.09886 A11 2.08999 -0.00021 0.00199 -0.00005 0.00191 2.09190 A12 2.10094 -0.00077 -0.00379 -0.00471 -0.00852 2.09242 A13 2.10306 -0.00005 -0.00118 -0.00126 -0.00244 2.10062 A14 2.09708 -0.00056 -0.00261 -0.00459 -0.00721 2.08987 A15 2.08295 0.00061 0.00383 0.00588 0.00970 2.09265 A16 2.09503 -0.00006 -0.00213 -0.00084 -0.00301 2.09202 A17 2.10146 -0.00052 -0.00229 -0.00450 -0.00678 2.09468 A18 2.08658 0.00059 0.00445 0.00537 0.00983 2.09641 A19 1.96920 0.00183 -0.00809 0.02094 0.01271 1.98192 A20 1.97561 0.00126 0.00196 0.00778 0.00930 1.98491 A21 1.85062 -0.00006 0.00390 -0.00523 -0.00148 1.84914 A22 1.85597 0.00079 0.00306 0.00948 0.01247 1.86843 A23 1.88143 -0.00182 0.01446 -0.01009 0.00463 1.88606 A24 1.92995 -0.00227 -0.01526 -0.02500 -0.04035 1.88960 A25 2.01296 -0.00126 -0.01594 -0.02363 -0.04023 1.97272 A26 1.95640 0.00124 -0.01605 0.00281 -0.01514 1.94126 A27 1.92515 -0.00275 0.01406 -0.00117 0.01294 1.93809 A28 1.94441 -0.00157 0.00629 -0.02092 -0.01684 1.92757 A29 1.76291 0.00515 -0.00939 0.04259 0.03372 1.79664 A30 1.84490 -0.00052 0.02851 0.00722 0.03572 1.88062 A31 1.84892 -0.00361 -0.01158 -0.03131 -0.04592 1.80300 A32 1.69824 0.00435 -0.00099 0.01909 0.01719 1.71542 A33 2.18910 -0.00574 -0.02756 -0.05943 -0.08858 2.10052 A34 2.17963 -0.00289 -0.00077 0.00189 0.00112 2.18075 D1 -0.03408 0.00010 0.00020 0.00683 0.00692 -0.02716 D2 -3.06072 -0.00105 -0.00410 -0.02153 -0.02566 -3.08638 D3 3.11148 0.00020 0.00186 0.00342 0.00524 3.11672 D4 0.08484 -0.00094 -0.00244 -0.02494 -0.02735 0.05749 D5 0.03426 -0.00032 -0.00014 -0.00732 -0.00740 0.02686 D6 -3.12403 -0.00009 0.00149 -0.00560 -0.00408 -3.12811 D7 -3.11133 -0.00042 -0.00182 -0.00388 -0.00569 -3.11701 D8 0.01357 -0.00019 -0.00019 -0.00216 -0.00236 0.01121 D9 0.00139 0.00036 0.00022 0.00125 0.00153 0.00292 D10 -3.01132 -0.00052 -0.00687 -0.03053 -0.03739 -3.04871 D11 3.03328 0.00133 0.00422 0.02729 0.03186 3.06514 D12 0.02056 0.00044 -0.00288 -0.00449 -0.00706 0.01351 D13 0.11639 -0.00013 0.01999 0.02326 0.04426 0.16066 D14 -2.13338 0.00209 0.04308 0.07188 0.11404 -2.01933 D15 2.09914 0.00375 0.00825 0.06186 0.07045 2.16959 D16 -2.91334 -0.00114 0.01567 -0.00354 0.01301 -2.90033 D17 1.12007 0.00108 0.03877 0.04508 0.08279 1.20286 D18 -0.93059 0.00274 0.00394 0.03506 0.03919 -0.89140 D19 0.03111 -0.00058 -0.00075 -0.00877 -0.00951 0.02160 D20 -3.10966 -0.00042 -0.00259 -0.00505 -0.00758 -3.11724 D21 3.03849 0.00065 0.00634 0.02573 0.03182 3.07031 D22 -0.10228 0.00081 0.00450 0.02945 0.03375 -0.06853 D23 -1.14451 0.00148 -0.02507 -0.00722 -0.03206 -1.17657 D24 3.02988 -0.00188 -0.02451 -0.04124 -0.06577 2.96411 D25 0.91107 0.00023 -0.00939 -0.01131 -0.02032 0.89075 D26 2.12956 0.00051 -0.03202 -0.04017 -0.07206 2.05749 D27 0.02076 -0.00285 -0.03146 -0.07419 -0.10578 -0.08502 D28 -2.09805 -0.00074 -0.01635 -0.04426 -0.06032 -2.15838 D29 -0.03120 0.00034 0.00089 0.00830 0.00914 -0.02206 D30 3.12489 0.00025 -0.00123 0.00661 0.00540 3.13029 D31 3.10956 0.00018 0.00276 0.00456 0.00721 3.11677 D32 -0.01753 0.00009 0.00064 0.00286 0.00347 -0.01406 D33 -0.00163 0.00010 -0.00046 -0.00025 -0.00067 -0.00230 D34 -3.12667 -0.00012 -0.00199 -0.00187 -0.00384 -3.13051 D35 3.12558 0.00018 0.00158 0.00134 0.00293 3.12852 D36 0.00054 -0.00004 0.00004 -0.00027 -0.00024 0.00031 D37 1.33609 -0.00367 -0.03205 -0.06431 -0.09619 1.23990 D38 -0.93486 0.00212 0.00532 0.00568 0.01060 -0.92426 D39 -2.83390 -0.00251 -0.03206 -0.04788 -0.07955 -2.91345 D40 1.17834 0.00327 0.00530 0.02211 0.02725 1.20558 D41 -0.81181 -0.00383 -0.02790 -0.05579 -0.08360 -0.89541 D42 -3.08276 0.00195 0.00947 0.01420 0.02319 -3.05956 D43 0.74489 -0.00110 -0.00737 -0.04378 -0.05112 0.69377 D44 2.88227 -0.00095 -0.02437 -0.04788 -0.07264 2.80963 D45 -1.37348 -0.00074 -0.01120 -0.05087 -0.06272 -1.43620 D46 0.13671 -0.00059 0.00225 0.02421 0.02743 0.16415 D47 -1.87950 0.00323 0.03458 0.07790 0.11018 -1.76931 Item Value Threshold Converged? Maximum Force 0.022263 0.000450 NO RMS Force 0.004050 0.000300 NO Maximum Displacement 0.151632 0.001800 NO RMS Displacement 0.041786 0.001200 NO Predicted change in Energy=-4.052869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211108 0.193630 -0.020722 2 6 0 -0.989587 -0.522470 0.024486 3 6 0 -0.973308 -1.931282 0.131573 4 6 0 0.258795 -2.598440 0.195210 5 6 0 1.451910 -1.874785 0.179002 6 6 0 1.431431 -0.478791 0.072542 7 1 0 0.196357 1.276999 -0.126590 8 1 0 0.284208 -3.683700 0.254809 9 1 0 2.404699 -2.401317 0.239534 10 1 0 2.364959 0.081115 0.049862 11 6 0 -2.252646 -2.663327 0.057019 12 1 0 -2.912759 -2.478152 0.909817 13 6 0 -2.314214 0.153523 -0.142040 14 1 0 -2.224105 1.212149 -0.458963 15 1 0 -2.921820 0.076392 0.779115 16 1 0 -2.134787 -3.750022 -0.028343 17 16 0 -3.130169 -2.029243 -1.521401 18 8 0 -2.344692 -2.594697 -2.586933 19 8 0 -3.059398 -0.435460 -1.204749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398754 0.000000 3 C 2.437476 1.412970 0.000000 4 C 2.800813 2.428426 1.402579 0.000000 5 C 2.420293 2.795270 2.426340 1.395515 0.000000 6 C 1.396437 2.421889 2.809980 2.425497 1.400197 7 H 1.088630 2.160412 3.424593 3.889278 3.406398 8 H 3.887794 3.415988 2.160440 1.087192 2.154402 9 H 3.407832 3.885548 3.412260 2.155394 1.090278 10 H 2.157943 3.408510 3.898776 3.411315 2.162379 11 C 3.773371 2.485888 1.475856 2.516076 3.789513 12 H 4.214602 2.882203 2.160139 3.253289 4.466372 13 C 2.528553 1.496441 2.493853 3.782514 4.289614 14 H 2.675761 2.183269 3.434296 4.594924 4.842442 15 H 3.235541 2.159080 2.871718 4.196663 4.826670 16 H 4.588647 3.425108 2.163891 2.665587 4.052641 17 S 4.284546 3.040102 2.719185 3.841330 4.889854 18 O 4.570812 3.598602 3.116261 3.810312 4.752141 19 O 3.534669 2.408881 2.893961 4.201044 4.933388 6 7 8 9 10 6 C 0.000000 7 H 2.155890 0.000000 8 H 3.408927 4.976115 0.000000 9 H 2.161305 4.305906 2.478149 0.000000 10 H 1.088799 2.482763 4.306432 2.489984 0.000000 11 C 4.283090 4.643005 2.741515 4.668278 5.371618 12 H 4.854942 4.984165 3.478933 5.360088 5.928211 13 C 3.804698 2.750528 4.651189 5.379679 4.683666 14 H 4.062600 2.444036 5.547111 5.913616 4.753699 15 H 4.445028 3.461905 4.969084 5.899321 5.336841 16 H 4.840356 5.542097 2.436413 4.743174 5.910283 17 S 5.074717 4.893109 4.189286 5.820146 6.092530 18 O 5.080253 5.244068 4.021509 5.530191 6.024406 19 O 4.669143 3.833390 4.884779 5.983886 5.591471 11 12 13 14 15 11 C 0.000000 12 H 1.094214 0.000000 13 C 2.824545 2.896614 0.000000 14 H 3.909778 3.995764 1.108715 0.000000 15 H 2.911232 2.557901 1.106192 1.819227 0.000000 16 H 1.096397 1.761545 3.909321 4.981622 3.989092 17 S 1.914032 2.481856 2.707931 3.529356 3.125616 18 O 2.646444 3.544509 3.678470 4.362898 4.335674 19 O 2.684455 2.943720 1.425325 1.992116 2.053445 16 17 18 19 16 H 0.000000 17 S 2.486180 0.000000 18 O 2.815176 1.439469 0.000000 19 O 3.636642 1.626475 2.661492 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 1.892269 1.265658 -0.312025 2 6 0 0.692028 0.847294 0.271845 3 6 0 0.501607 -0.511463 0.609490 4 6 0 1.530310 -1.430334 0.355182 5 6 0 2.735891 -1.000112 -0.200646 6 6 0 2.920493 0.347231 -0.534025 7 1 0 2.027813 2.308750 -0.592563 8 1 0 1.386713 -2.482172 0.589711 9 1 0 3.533803 -1.719867 -0.385029 10 1 0 3.858911 0.676766 -0.977038 11 6 0 -0.818063 -0.939168 1.113166 12 1 0 -1.065259 -0.527504 2.096391 13 6 0 -0.458061 1.785622 0.462030 14 1 0 -0.310898 2.760491 -0.045140 15 1 0 -0.677463 1.937832 1.535508 16 1 0 -0.932386 -2.027399 1.182224 17 16 0 -2.100326 -0.279934 -0.145696 18 8 0 -1.885458 -1.109224 -1.302494 19 8 0 -1.638899 1.279685 -0.155384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111533 0.8063163 0.6678639 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 344.9552721304 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.010119 0.004727 -0.005374 Ang= -1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.719578027827E-01 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 0.9979 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 0.000569865 0.000553213 0.002220445 2 6 0.001402079 -0.002934011 -0.002064859 3 6 0.001782008 0.002269875 -0.002814706 4 6 0.000806575 -0.000741460 0.002107933 5 6 0.000844099 0.000456631 0.000182109 6 6 0.000225521 -0.000420473 0.000187656 7 1 -0.000039867 0.000317028 -0.000123727 8 1 0.000048869 -0.000848467 -0.000063304 9 1 -0.000318422 0.000334412 -0.000137014 10 1 -0.000288281 -0.000339428 -0.000056502 11 6 -0.008557017 0.004766248 -0.011459773 12 1 -0.001131077 0.000878520 0.001728898 13 6 0.009146527 0.004598102 0.004418792 14 1 -0.000703796 0.000757926 0.001029916 15 1 -0.001857678 0.001202741 0.000007062 16 1 0.000408675 -0.001595503 -0.000457771 17 16 -0.001114375 -0.018940450 0.021125013 18 8 0.007520980 -0.001040887 -0.011219541 19 8 -0.008744684 0.010725982 -0.004610628 ------------------------------------------------------------------- Cartesian Forces: Max 0.021125013 RMS 0.005321127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014385255 RMS 0.002814093 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 6 7 DE= -4.88D-03 DEPred=-4.05D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 2.4000D+00 1.1164D+00 Trust test= 1.20D+00 RLast= 3.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01377 0.01493 0.01613 0.01804 0.01952 Eigenvalues --- 0.01963 0.02036 0.02105 0.02343 0.02418 Eigenvalues --- 0.04024 0.05009 0.06241 0.07981 0.08351 Eigenvalues --- 0.09299 0.09953 0.10862 0.11501 0.11844 Eigenvalues --- 0.15840 0.15999 0.16001 0.16022 0.16920 Eigenvalues --- 0.19848 0.21951 0.22020 0.23094 0.24429 Eigenvalues --- 0.24725 0.32514 0.33165 0.33836 0.34064 Eigenvalues --- 0.34720 0.34811 0.34964 0.34980 0.35126 Eigenvalues --- 0.35857 0.36298 0.36403 0.37401 0.44934 Eigenvalues --- 0.52919 0.54234 0.57730 0.59539 0.71558 Eigenvalues --- 0.72528 RFO step: Lambda=-2.63093794D-03 EMin= 1.37719709D-02 Quartic linear search produced a step of 0.51726. Iteration 1 RMS(Cart)= 0.03725897 RMS(Int)= 0.00150600 Iteration 2 RMS(Cart)= 0.00156927 RMS(Int)= 0.00034684 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00034684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64326 0.00081 -0.00089 -0.00289 -0.00373 2.63953 R2 2.63888 0.00025 0.00573 -0.00230 0.00338 2.64226 R3 2.05721 0.00033 0.00005 0.00031 0.00035 2.05757 R4 2.67013 0.00017 0.00623 -0.00800 -0.00188 2.66825 R5 2.82786 0.00249 0.00784 0.00223 0.00988 2.83775 R6 2.65049 0.00175 -0.00215 0.00124 -0.00086 2.64963 R7 2.78896 0.00359 0.00172 0.00035 0.00204 2.79100 R8 2.63714 0.00042 0.00503 -0.00183 0.00314 2.64028 R9 2.05450 0.00084 -0.00038 0.00203 0.00165 2.05615 R10 2.64599 -0.00050 0.00029 -0.00806 -0.00788 2.63811 R11 2.06033 -0.00045 0.00083 -0.00227 -0.00143 2.05889 R12 2.05753 -0.00042 0.00092 -0.00219 -0.00127 2.05626 R13 2.06776 0.00218 -0.00170 0.00419 0.00248 2.07025 R14 2.07189 0.00166 0.00135 0.00453 0.00588 2.07777 R15 3.61700 -0.01259 -0.02738 -0.03600 -0.06306 3.55394 R16 2.09517 0.00037 0.01182 -0.00098 0.01084 2.10601 R17 2.09040 0.00094 0.00363 0.00126 0.00489 2.09529 R18 2.69347 0.00935 -0.03241 0.03311 0.00056 2.69403 R19 2.72020 0.01282 0.01173 0.01795 0.02968 2.74988 R20 3.07359 0.01439 0.02660 0.02072 0.04747 3.12106 A1 2.09609 0.00003 0.00197 0.00084 0.00291 2.09900 A2 2.09554 -0.00005 0.00260 -0.00065 0.00189 2.09743 A3 2.09155 0.00002 -0.00456 -0.00018 -0.00480 2.08675 A4 2.09787 -0.00019 -0.00026 -0.00190 -0.00223 2.09564 A5 2.12349 0.00019 -0.00356 -0.00364 -0.00767 2.11582 A6 2.05900 0.00008 0.00517 0.00781 0.01228 2.07127 A7 2.08039 -0.00006 -0.00210 0.00202 -0.00020 2.08019 A8 2.07229 0.00159 0.00593 0.00496 0.01032 2.08261 A9 2.12685 -0.00148 -0.00182 -0.00500 -0.00740 2.11946 A10 2.09886 -0.00021 0.00342 -0.00146 0.00208 2.10094 A11 2.09190 0.00013 0.00099 0.00122 0.00216 2.09406 A12 2.09242 0.00008 -0.00441 0.00023 -0.00424 2.08818 A13 2.10062 0.00003 -0.00126 -0.00085 -0.00217 2.09844 A14 2.08987 0.00013 -0.00373 0.00190 -0.00180 2.08807 A15 2.09265 -0.00016 0.00501 -0.00105 0.00400 2.09664 A16 2.09202 0.00041 -0.00156 0.00156 -0.00007 2.09195 A17 2.09468 -0.00007 -0.00351 0.00052 -0.00295 2.09173 A18 2.09641 -0.00034 0.00508 -0.00205 0.00306 2.09947 A19 1.98192 -0.00040 0.00658 -0.00560 0.00124 1.98316 A20 1.98491 -0.00133 0.00481 -0.00886 -0.00437 1.98054 A21 1.84914 0.00278 -0.00077 0.00993 0.00879 1.85792 A22 1.86843 0.00064 0.00645 0.00476 0.01105 1.87948 A23 1.88606 -0.00063 0.00239 -0.00519 -0.00286 1.88320 A24 1.88960 -0.00111 -0.02087 0.00543 -0.01519 1.87441 A25 1.97272 0.00129 -0.02081 0.01277 -0.00889 1.96383 A26 1.94126 0.00033 -0.00783 0.00319 -0.00487 1.93639 A27 1.93809 0.00097 0.00670 0.01364 0.01998 1.95807 A28 1.92757 -0.00131 -0.00871 -0.01313 -0.02283 1.90474 A29 1.79664 0.00117 0.01744 0.00570 0.02368 1.82032 A30 1.88062 -0.00259 0.01848 -0.02382 -0.00568 1.87494 A31 1.80300 0.00313 -0.02375 0.02056 -0.00392 1.79908 A32 1.71542 0.00234 0.00889 0.01268 0.02084 1.73626 A33 2.10052 -0.00451 -0.04582 -0.03322 -0.07921 2.02131 A34 2.18075 -0.00518 0.00058 -0.01732 -0.01765 2.16309 D1 -0.02716 -0.00001 0.00358 0.00406 0.00737 -0.01978 D2 -3.08638 -0.00114 -0.01327 -0.02924 -0.04223 -3.12861 D3 3.11672 0.00016 0.00271 0.00439 0.00689 3.12361 D4 0.05749 -0.00097 -0.01414 -0.02891 -0.04272 0.01478 D5 0.02686 -0.00026 -0.00383 -0.00501 -0.00866 0.01820 D6 -3.12811 -0.00005 -0.00211 -0.00276 -0.00479 -3.13289 D7 -3.11701 -0.00043 -0.00294 -0.00534 -0.00817 -3.12518 D8 0.01121 -0.00022 -0.00122 -0.00309 -0.00430 0.00692 D9 0.00292 0.00041 0.00079 0.00156 0.00247 0.00539 D10 -3.04871 -0.00017 -0.01934 -0.02256 -0.04181 -3.09052 D11 3.06514 0.00150 0.01648 0.03313 0.04991 3.11505 D12 0.01351 0.00093 -0.00365 0.00902 0.00563 0.01914 D13 0.16066 0.00040 0.02290 0.03203 0.05568 0.21633 D14 -2.01933 0.00089 0.05899 0.03717 0.09604 -1.92329 D15 2.16959 0.00330 0.03644 0.05600 0.09308 2.26267 D16 -2.90033 -0.00070 0.00673 -0.00012 0.00739 -2.89294 D17 1.20286 -0.00020 0.04282 0.00501 0.04776 1.25062 D18 -0.89140 0.00220 0.02027 0.02384 0.04479 -0.84661 D19 0.02160 -0.00053 -0.00492 -0.00622 -0.01105 0.01055 D20 -3.11724 -0.00028 -0.00392 -0.00390 -0.00766 -3.12489 D21 3.07031 0.00023 0.01646 0.01923 0.03515 3.10546 D22 -0.06853 0.00048 0.01746 0.02155 0.03855 -0.02998 D23 -1.17657 0.00002 -0.01658 -0.00866 -0.02538 -1.20195 D24 2.96411 0.00054 -0.03402 -0.00351 -0.03785 2.92626 D25 0.89075 0.00083 -0.01051 -0.01171 -0.02244 0.86831 D26 2.05749 -0.00065 -0.03728 -0.03385 -0.07110 1.98639 D27 -0.08502 -0.00014 -0.05472 -0.02870 -0.08357 -0.16859 D28 -2.15838 0.00016 -0.03120 -0.03690 -0.06817 -2.22654 D29 -0.02206 0.00025 0.00473 0.00531 0.00986 -0.01221 D30 3.13029 0.00026 0.00280 0.00419 0.00696 3.13726 D31 3.11677 0.00000 0.00373 0.00298 0.00648 3.12326 D32 -0.01406 0.00001 0.00180 0.00187 0.00359 -0.01046 D33 -0.00230 0.00015 -0.00035 0.00040 0.00010 -0.00220 D34 -3.13051 -0.00006 -0.00198 -0.00187 -0.00375 -3.13425 D35 3.12852 0.00015 0.00152 0.00153 0.00297 3.13148 D36 0.00031 -0.00007 -0.00012 -0.00074 -0.00088 -0.00057 D37 1.23990 -0.00245 -0.04976 -0.03070 -0.08056 1.15934 D38 -0.92426 0.00049 0.00548 -0.00655 -0.00160 -0.92586 D39 -2.91345 -0.00170 -0.04115 -0.03454 -0.07568 -2.98913 D40 1.20558 0.00123 0.01409 -0.01039 0.00328 1.20886 D41 -0.89541 -0.00185 -0.04324 -0.02884 -0.07205 -0.96746 D42 -3.05956 0.00108 0.01200 -0.00469 0.00691 -3.05266 D43 0.69377 -0.00255 -0.02644 -0.05246 -0.07851 0.61526 D44 2.80963 0.00015 -0.03758 -0.02714 -0.06404 2.74558 D45 -1.43620 -0.00186 -0.03244 -0.04925 -0.08112 -1.51732 D46 0.16415 0.00144 0.01419 0.03849 0.05333 0.21748 D47 -1.76931 -0.00226 0.05699 0.01735 0.07371 -1.69561 Item Value Threshold Converged? Maximum Force 0.014385 0.000450 NO RMS Force 0.002814 0.000300 NO Maximum Displacement 0.145488 0.001800 NO RMS Displacement 0.037601 0.001200 NO Predicted change in Energy=-2.214809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208105 0.185358 -0.037593 2 6 0 -0.990856 -0.531025 -0.020728 3 6 0 -0.972678 -1.938236 0.093739 4 6 0 0.259180 -2.600051 0.196120 5 6 0 1.453091 -1.874325 0.197610 6 6 0 1.430236 -0.483251 0.082363 7 1 0 0.196690 1.269035 -0.142648 8 1 0 0.288949 -3.685251 0.269216 9 1 0 2.403372 -2.400561 0.281832 10 1 0 2.359805 0.082332 0.076549 11 6 0 -2.246263 -2.684487 0.044476 12 1 0 -2.885183 -2.520776 0.919212 13 6 0 -2.314645 0.163188 -0.164486 14 1 0 -2.207748 1.221403 -0.497285 15 1 0 -2.881327 0.137305 0.788188 16 1 0 -2.113848 -3.769532 -0.074088 17 16 0 -3.170087 -2.061905 -1.470728 18 8 0 -2.337998 -2.517708 -2.574088 19 8 0 -3.132814 -0.439390 -1.164432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396781 0.000000 3 C 2.433341 1.411975 0.000000 4 C 2.795664 2.427032 1.402126 0.000000 5 C 2.418182 2.797321 2.428833 1.397178 0.000000 6 C 1.398224 2.423756 2.809111 2.421809 1.396027 7 H 1.088817 2.159942 3.421972 3.884392 3.402210 8 H 3.883592 3.416301 2.162073 1.088066 2.154021 9 H 3.407082 3.886836 3.412747 2.155157 1.089519 10 H 2.157187 3.407727 3.897234 3.409121 2.159929 11 C 3.777124 2.493530 1.476934 2.511447 3.790123 12 H 4.219843 2.903631 2.162969 3.227408 4.445136 13 C 2.526036 1.501671 2.506698 3.793429 4.298652 14 H 2.668529 2.186078 3.443548 4.601093 4.844394 15 H 3.198251 2.162149 2.903974 4.207903 4.814833 16 H 4.586279 3.428102 2.164274 2.659315 4.048294 17 S 4.303051 3.032348 2.700269 3.850695 4.918568 18 O 4.497001 3.504475 3.052406 3.798179 4.740106 19 O 3.580757 2.429906 2.914742 4.245608 4.994469 6 7 8 9 10 6 C 0.000000 7 H 2.154709 0.000000 8 H 3.404447 4.972233 0.000000 9 H 2.159366 4.302972 2.474141 0.000000 10 H 1.088126 2.476970 4.303516 2.491745 0.000000 11 C 4.285267 4.651169 2.734838 4.664339 5.373283 12 H 4.845066 4.998816 3.442908 5.328182 5.915755 13 C 3.808273 2.744117 4.666614 5.388106 4.681359 14 H 4.059157 2.430917 5.558442 5.915071 4.742289 15 H 4.412805 3.409026 4.993187 5.884318 5.289510 16 H 4.835768 5.543505 2.428661 4.733502 5.905347 17 S 5.105605 4.918755 4.198522 5.852315 6.129561 18 O 5.039378 5.164879 4.043314 5.536298 5.987941 19 O 4.730523 3.879222 4.929445 6.048738 5.655183 11 12 13 14 15 11 C 0.000000 12 H 1.095529 0.000000 13 C 2.856150 2.950183 0.000000 14 H 3.943471 4.058237 1.114451 0.000000 15 H 2.986456 2.661311 1.108777 1.811468 0.000000 16 H 1.099507 1.772285 3.938880 5.009725 4.073809 17 S 1.880665 2.450213 2.718287 3.557218 3.165849 18 O 2.625473 3.535896 3.604709 4.279139 4.318471 19 O 2.699610 2.955514 1.425620 2.014713 2.051474 16 17 18 19 16 H 0.000000 17 S 2.445860 0.000000 18 O 2.804871 1.455174 0.000000 19 O 3.649245 1.651593 2.634059 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 1.882637 1.277003 -0.295356 2 6 0 0.671325 0.835593 0.242117 3 6 0 0.494112 -0.528390 0.561209 4 6 0 1.548296 -1.425440 0.337700 5 6 0 2.763272 -0.972297 -0.182493 6 6 0 2.933213 0.376905 -0.498193 7 1 0 2.015281 2.325401 -0.557634 8 1 0 1.420495 -2.481942 0.564320 9 1 0 3.575781 -1.679133 -0.347608 10 1 0 3.876721 0.729646 -0.909756 11 6 0 -0.814723 -0.988673 1.067592 12 1 0 -1.051837 -0.619063 2.071259 13 6 0 -0.476730 1.780168 0.453692 14 1 0 -0.323445 2.759239 -0.056135 15 1 0 -0.650948 1.956524 1.534402 16 1 0 -0.918720 -2.083163 1.081468 17 16 0 -2.110838 -0.315704 -0.117355 18 8 0 -1.829559 -1.030167 -1.353460 19 8 0 -1.692732 1.281986 -0.099070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9303191 0.8035076 0.6651199 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 344.8927537868 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.010658 0.001607 -0.004443 Ang= -1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.747178652140E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 0.9978 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 0.001697316 0.001340773 0.001159755 2 6 -0.002511200 -0.001445014 -0.001006023 3 6 0.003894802 0.001430890 0.001142569 4 6 0.000780442 -0.001148437 0.000781293 5 6 0.000045565 -0.002037232 0.000239216 6 6 -0.000420545 0.002106799 -0.000119828 7 1 -0.000202818 0.000345432 -0.000198522 8 1 -0.000176509 -0.000393564 -0.000041061 9 1 0.000075630 0.000189610 -0.000040850 10 1 0.000170692 -0.000121532 -0.000053514 11 6 -0.009240447 0.004039413 -0.009637173 12 1 0.000031086 0.000156864 0.003118799 13 6 0.009155110 0.003669811 0.004107561 14 1 -0.001671883 -0.002949432 -0.000594103 15 1 -0.001111843 0.000263876 -0.000595506 16 1 0.000846894 -0.001581812 0.001416301 17 16 0.005872917 -0.012183536 0.006281124 18 8 -0.000540785 0.002016039 -0.003919410 19 8 -0.006694425 0.006301051 -0.002040629 ------------------------------------------------------------------- Cartesian Forces: Max 0.012183536 RMS 0.003538783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007015801 RMS 0.001636515 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= -2.76D-03 DEPred=-2.21D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 2.4000D+00 1.0199D+00 Trust test= 1.25D+00 RLast= 3.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01120 0.01483 0.01579 0.01791 0.01948 Eigenvalues --- 0.01963 0.02031 0.02091 0.02329 0.02409 Eigenvalues --- 0.03971 0.05159 0.06243 0.07853 0.08558 Eigenvalues --- 0.09067 0.10267 0.10851 0.11536 0.12252 Eigenvalues --- 0.15842 0.15999 0.16001 0.16023 0.16793 Eigenvalues --- 0.20152 0.21999 0.22385 0.23156 0.24612 Eigenvalues --- 0.25105 0.29170 0.32708 0.33712 0.34003 Eigenvalues --- 0.34264 0.34810 0.34877 0.34966 0.34995 Eigenvalues --- 0.35855 0.36369 0.36599 0.37565 0.44515 Eigenvalues --- 0.52944 0.54691 0.57486 0.58655 0.68002 Eigenvalues --- 0.73248 RFO step: Lambda=-1.29956337D-03 EMin= 1.12026718D-02 Quartic linear search produced a step of 0.55341. Iteration 1 RMS(Cart)= 0.03753093 RMS(Int)= 0.00152405 Iteration 2 RMS(Cart)= 0.00139191 RMS(Int)= 0.00038373 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00038373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63953 0.00176 -0.00206 0.00518 0.00317 2.64271 R2 2.64226 0.00004 0.00187 0.00140 0.00326 2.64552 R3 2.05757 0.00037 0.00020 0.00116 0.00135 2.05892 R4 2.66825 0.00002 -0.00104 0.00121 0.00005 2.66830 R5 2.83775 -0.00087 0.00547 -0.00243 0.00297 2.84072 R6 2.64963 0.00110 -0.00047 0.00090 0.00045 2.65008 R7 2.79100 0.00412 0.00113 0.00474 0.00578 2.79678 R8 2.64028 0.00033 0.00174 0.00163 0.00332 2.64360 R9 2.05615 0.00038 0.00091 0.00051 0.00142 2.05757 R10 2.63811 0.00241 -0.00436 0.00980 0.00537 2.64348 R11 2.05889 -0.00003 -0.00079 0.00052 -0.00027 2.05862 R12 2.05626 0.00008 -0.00070 0.00099 0.00028 2.05654 R13 2.07025 0.00250 0.00137 0.00576 0.00713 2.07738 R14 2.07777 0.00151 0.00325 0.00379 0.00704 2.08481 R15 3.55394 -0.00530 -0.03490 -0.01542 -0.04997 3.50397 R16 2.10601 -0.00278 0.00600 -0.00959 -0.00359 2.10242 R17 2.09529 0.00005 0.00270 -0.00073 0.00197 2.09726 R18 2.69403 0.00518 0.00031 0.00389 0.00403 2.69806 R19 2.74988 0.00203 0.01642 -0.00204 0.01439 2.76427 R20 3.12106 0.00702 0.02627 0.01371 0.04005 3.16111 A1 2.09900 -0.00059 0.00161 -0.00280 -0.00109 2.09791 A2 2.09743 0.00008 0.00104 0.00055 0.00154 2.09897 A3 2.08675 0.00050 -0.00266 0.00226 -0.00045 2.08630 A4 2.09564 0.00024 -0.00124 0.00035 -0.00105 2.09459 A5 2.11582 0.00017 -0.00425 -0.00435 -0.00906 2.10676 A6 2.07127 -0.00039 0.00679 0.00446 0.01051 2.08179 A7 2.08019 0.00062 -0.00011 0.00429 0.00423 2.08441 A8 2.08261 -0.00038 0.00571 -0.00443 0.00069 2.08330 A9 2.11946 -0.00024 -0.00409 0.00003 -0.00424 2.11522 A10 2.10094 -0.00063 0.00115 -0.00339 -0.00222 2.09872 A11 2.09406 0.00012 0.00119 0.00073 0.00191 2.09597 A12 2.08818 0.00051 -0.00235 0.00264 0.00027 2.08845 A13 2.09844 0.00015 -0.00120 0.00071 -0.00056 2.09788 A14 2.08807 0.00014 -0.00100 -0.00006 -0.00102 2.08705 A15 2.09664 -0.00028 0.00221 -0.00066 0.00158 2.09822 A16 2.09195 0.00021 -0.00004 0.00086 0.00080 2.09275 A17 2.09173 0.00009 -0.00164 -0.00028 -0.00190 2.08983 A18 2.09947 -0.00030 0.00169 -0.00059 0.00111 2.10058 A19 1.98316 -0.00132 0.00069 -0.01744 -0.01656 1.96660 A20 1.98054 -0.00172 -0.00242 -0.01033 -0.01292 1.96762 A21 1.85792 0.00246 0.00486 0.01250 0.01675 1.87467 A22 1.87948 -0.00006 0.00611 -0.00643 -0.00063 1.87885 A23 1.88320 0.00064 -0.00158 0.01050 0.00898 1.89218 A24 1.87441 0.00023 -0.00841 0.01451 0.00657 1.88098 A25 1.96383 0.00156 -0.00492 0.00842 0.00302 1.96685 A26 1.93639 -0.00018 -0.00270 0.00143 -0.00078 1.93561 A27 1.95807 0.00250 0.01106 0.01635 0.02668 1.98475 A28 1.90474 -0.00009 -0.01264 0.00313 -0.00970 1.89503 A29 1.82032 -0.00183 0.01311 -0.02147 -0.00781 1.81251 A30 1.87494 -0.00223 -0.00314 -0.00990 -0.01344 1.86151 A31 1.79908 0.00566 -0.00217 0.03584 0.03429 1.83337 A32 1.73626 -0.00010 0.01153 0.00101 0.01159 1.74786 A33 2.02131 -0.00224 -0.04383 -0.01657 -0.06003 1.96128 A34 2.16309 -0.00286 -0.00977 -0.00849 -0.01990 2.14319 D1 -0.01978 -0.00010 0.00408 -0.00047 0.00333 -0.01645 D2 -3.12861 -0.00066 -0.02337 -0.01681 -0.03979 3.11479 D3 3.12361 -0.00001 0.00381 -0.00385 -0.00028 3.12332 D4 0.01478 -0.00057 -0.02364 -0.02018 -0.04340 -0.02862 D5 0.01820 -0.00010 -0.00479 -0.00231 -0.00692 0.01128 D6 -3.13289 -0.00002 -0.00265 -0.00293 -0.00550 -3.13839 D7 -3.12518 -0.00020 -0.00452 0.00104 -0.00333 -3.12852 D8 0.00692 -0.00011 -0.00238 0.00042 -0.00192 0.00500 D9 0.00539 0.00027 0.00137 0.00306 0.00459 0.00998 D10 -3.09052 0.00036 -0.02314 0.00574 -0.01711 -3.10763 D11 3.11505 0.00083 0.02762 0.01882 0.04673 -3.12141 D12 0.01914 0.00092 0.00312 0.02149 0.02503 0.04416 D13 0.21633 0.00115 0.03081 0.03709 0.06832 0.28465 D14 -1.92329 0.00028 0.05315 0.02592 0.07933 -1.84396 D15 2.26267 0.00155 0.05151 0.02644 0.07879 2.34146 D16 -2.89294 0.00058 0.00409 0.02106 0.02573 -2.86721 D17 1.25062 -0.00029 0.02643 0.00988 0.03674 1.28736 D18 -0.84661 0.00099 0.02479 0.01041 0.03620 -0.81041 D19 0.01055 -0.00024 -0.00612 -0.00288 -0.00894 0.00161 D20 -3.12489 -0.00003 -0.00424 -0.00031 -0.00445 -3.12934 D21 3.10546 -0.00033 0.01945 -0.00574 0.01330 3.11877 D22 -0.02998 -0.00012 0.02133 -0.00316 0.01780 -0.01218 D23 -1.20195 -0.00129 -0.01405 -0.03115 -0.04531 -1.24726 D24 2.92626 0.00126 -0.02095 0.00010 -0.02138 2.90487 D25 0.86831 0.00035 -0.01242 -0.01998 -0.03289 0.83542 D26 1.98639 -0.00123 -0.03935 -0.02852 -0.06764 1.91875 D27 -0.16859 0.00132 -0.04625 0.00273 -0.04371 -0.21230 D28 -2.22654 0.00042 -0.03772 -0.01735 -0.05522 -2.28176 D29 -0.01221 0.00004 0.00545 0.00014 0.00542 -0.00679 D30 3.13726 0.00013 0.00385 0.00201 0.00583 -3.14010 D31 3.12326 -0.00017 0.00359 -0.00243 0.00095 3.12420 D32 -0.01046 -0.00008 0.00199 -0.00056 0.00136 -0.00911 D33 -0.00220 0.00013 0.00005 0.00248 0.00257 0.00037 D34 -3.13425 0.00004 -0.00207 0.00310 0.00116 -3.13310 D35 3.13148 0.00004 0.00164 0.00060 0.00214 3.13363 D36 -0.00057 -0.00005 -0.00048 0.00122 0.00073 0.00016 D37 1.15934 -0.00111 -0.04458 -0.01578 -0.06051 1.09884 D38 -0.92586 -0.00049 -0.00089 -0.00988 -0.01119 -0.93704 D39 -2.98913 -0.00093 -0.04188 -0.02357 -0.06551 -3.05463 D40 1.20886 -0.00031 0.00181 -0.01768 -0.01619 1.19267 D41 -0.96746 -0.00056 -0.03987 -0.01837 -0.05822 -1.02568 D42 -3.05266 0.00006 0.00382 -0.01247 -0.00890 -3.06156 D43 0.61526 -0.00184 -0.04345 -0.04530 -0.08804 0.52721 D44 2.74558 0.00027 -0.03544 -0.03975 -0.07440 2.67118 D45 -1.51732 -0.00167 -0.04489 -0.05063 -0.09456 -1.61188 D46 0.21748 0.00205 0.02951 0.03950 0.06897 0.28645 D47 -1.69561 -0.00370 0.04079 0.00298 0.04427 -1.65134 Item Value Threshold Converged? Maximum Force 0.007016 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.184992 0.001800 NO RMS Displacement 0.037827 0.001200 NO Predicted change in Energy=-1.106134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208086 0.180788 -0.054689 2 6 0 -0.989556 -0.541252 -0.055853 3 6 0 -0.966625 -1.947354 0.071048 4 6 0 0.263279 -2.606699 0.209676 5 6 0 1.456544 -1.876676 0.223958 6 6 0 1.431220 -0.484288 0.091835 7 1 0 0.196174 1.264196 -0.169436 8 1 0 0.294296 -3.691580 0.296839 9 1 0 2.405928 -2.400118 0.330816 10 1 0 2.358490 0.085366 0.094680 11 6 0 -2.239457 -2.701083 0.024554 12 1 0 -2.851044 -2.556149 0.926453 13 6 0 -2.311251 0.164408 -0.177943 14 1 0 -2.207629 1.209068 -0.546343 15 1 0 -2.841069 0.184241 0.797045 16 1 0 -2.087997 -3.786030 -0.106112 17 16 0 -3.197093 -2.083118 -1.438041 18 8 0 -2.374823 -2.419815 -2.600045 19 8 0 -3.201492 -0.441784 -1.115212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398460 0.000000 3 C 2.434080 1.412003 0.000000 4 C 2.800540 2.430262 1.402361 0.000000 5 C 2.422695 2.800903 2.429017 1.398935 0.000000 6 C 1.399948 2.425947 2.809030 2.425407 1.398871 7 H 1.089533 2.162984 3.424031 3.889995 3.407106 8 H 3.889247 3.420123 2.164077 1.088819 2.156388 9 H 3.411774 3.890271 3.412709 2.155990 1.089376 10 H 2.157697 3.409505 3.897293 3.413261 2.163291 11 C 3.781789 2.496715 1.479991 2.511348 3.792075 12 H 4.220395 2.913738 2.157170 3.196144 4.417069 13 C 2.522403 1.503243 2.515861 3.802301 4.303931 14 H 2.671097 2.188127 3.447356 4.608365 4.851941 15 H 3.165881 2.163763 2.929899 4.215605 4.800550 16 H 4.583698 3.426030 2.160923 2.649347 4.039597 17 S 4.316732 3.026717 2.696437 3.868240 4.945826 18 O 4.462443 3.452663 3.056303 3.858632 4.790550 19 O 3.624573 2.454546 2.944247 4.294977 5.054660 6 7 8 9 10 6 C 0.000000 7 H 2.156572 0.000000 8 H 3.409009 4.978631 0.000000 9 H 2.162769 4.308185 2.475484 0.000000 10 H 1.088276 2.476895 4.308954 2.497126 0.000000 11 C 4.288657 4.657614 2.734069 4.665188 5.376833 12 H 4.829801 5.008148 3.402761 5.292909 5.899889 13 C 3.807844 2.738026 4.677921 5.393274 4.678360 14 H 4.063982 2.433796 5.566591 5.922882 4.745846 15 H 4.381404 3.365298 5.010261 5.867474 5.247714 16 H 4.829655 5.543124 2.417976 4.723030 5.899090 17 S 5.130113 4.932355 4.217435 5.884147 6.157602 18 O 5.047618 5.107820 4.139266 5.607666 5.995142 19 O 4.787567 3.917780 4.977509 6.113037 5.714467 11 12 13 14 15 11 C 0.000000 12 H 1.099302 0.000000 13 C 2.873534 2.985380 0.000000 14 H 3.951736 4.093894 1.112551 0.000000 15 H 3.046928 2.743462 1.109821 1.804496 0.000000 16 H 1.103233 1.777931 3.957393 5.015886 4.140756 17 S 1.854220 2.436050 2.724690 3.551430 3.203636 18 O 2.643096 3.561118 3.542432 4.173061 4.305661 19 O 2.707214 2.960025 1.427751 2.009152 2.044148 16 17 18 19 16 H 0.000000 17 S 2.429823 0.000000 18 O 2.858062 1.462787 0.000000 19 O 3.666352 1.672786 2.607818 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 1.873024 1.290852 -0.288861 2 6 0 0.658107 0.821091 0.220050 3 6 0 0.502212 -0.548987 0.523919 4 6 0 1.577549 -1.426216 0.322087 5 6 0 2.794464 -0.946838 -0.174233 6 6 0 2.944096 0.409925 -0.480244 7 1 0 1.992282 2.344142 -0.540735 8 1 0 1.465612 -2.486708 0.541983 9 1 0 3.622184 -1.638156 -0.328175 10 1 0 3.887129 0.784157 -0.873924 11 6 0 -0.803213 -1.038172 1.020843 12 1 0 -1.015235 -0.710661 2.048583 13 6 0 -0.488205 1.762903 0.462325 14 1 0 -0.360866 2.737191 -0.059517 15 1 0 -0.618478 1.957256 1.547202 16 1 0 -0.883449 -2.138227 0.997047 17 16 0 -2.114677 -0.350774 -0.095256 18 8 0 -1.833779 -0.926122 -1.410481 19 8 0 -1.741539 1.278127 -0.019979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9448259 0.7949049 0.6605287 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 344.4734780826 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.013304 -0.000918 -0.003811 Ang= -1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.760803355082E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 0.9978 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 0.002113584 -0.000678351 0.000484200 2 6 -0.002700613 -0.000750442 0.000329930 3 6 0.003832932 0.002135654 0.001792663 4 6 0.001768390 0.000469160 -0.000337739 5 6 -0.001505365 0.000103823 -0.000162332 6 6 -0.001899258 -0.000064817 -0.000180657 7 1 -0.000274518 -0.000183956 -0.000042939 8 1 -0.000168768 0.000236718 0.000042108 9 1 0.000012380 0.000476108 0.000042331 10 1 0.000071371 -0.000430587 0.000038868 11 6 -0.005125286 0.002341962 -0.006051427 12 1 0.000015860 -0.000341897 0.002124462 13 6 0.005929565 0.002454258 0.002216633 14 1 -0.000610118 -0.001877146 -0.000817210 15 1 -0.000297862 -0.000240821 -0.000151835 16 1 0.000142429 -0.000830732 0.001672109 17 16 0.005153689 -0.004351048 -0.003365511 18 8 -0.003251796 0.001517716 0.002120984 19 8 -0.003206616 0.000014399 0.000245362 ------------------------------------------------------------------- Cartesian Forces: Max 0.006051427 RMS 0.002125442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003862118 RMS 0.000978663 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.36D-03 DEPred=-1.11D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 2.4000D+00 9.1858D-01 Trust test= 1.23D+00 RLast= 3.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00963 0.01489 0.01563 0.01785 0.01952 Eigenvalues --- 0.01960 0.02030 0.02082 0.02318 0.02412 Eigenvalues --- 0.03915 0.05237 0.06163 0.07555 0.08371 Eigenvalues --- 0.09031 0.10524 0.10814 0.11549 0.12419 Eigenvalues --- 0.15692 0.15937 0.15999 0.16005 0.16057 Eigenvalues --- 0.20575 0.21999 0.22105 0.23088 0.24604 Eigenvalues --- 0.24786 0.27658 0.32738 0.33743 0.34045 Eigenvalues --- 0.34295 0.34810 0.34877 0.34966 0.34994 Eigenvalues --- 0.35906 0.36314 0.36626 0.37682 0.44455 Eigenvalues --- 0.52933 0.53914 0.57174 0.59551 0.68872 Eigenvalues --- 0.74427 RFO step: Lambda=-4.37521127D-04 EMin= 9.62947274D-03 Quartic linear search produced a step of 0.40047. Iteration 1 RMS(Cart)= 0.02099654 RMS(Int)= 0.00049330 Iteration 2 RMS(Cart)= 0.00044605 RMS(Int)= 0.00019932 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64271 -0.00004 0.00127 0.00026 0.00152 2.64422 R2 2.64552 -0.00195 0.00130 -0.00477 -0.00345 2.64206 R3 2.05892 -0.00018 0.00054 -0.00080 -0.00026 2.05866 R4 2.66830 -0.00167 0.00002 -0.00359 -0.00363 2.66467 R5 2.84072 -0.00236 0.00119 -0.00561 -0.00451 2.83621 R6 2.65008 0.00002 0.00018 0.00107 0.00123 2.65131 R7 2.79678 0.00340 0.00231 0.00478 0.00715 2.80393 R8 2.64360 -0.00163 0.00133 -0.00415 -0.00281 2.64079 R9 2.05757 -0.00024 0.00057 -0.00101 -0.00044 2.05713 R10 2.64348 -0.00124 0.00215 -0.00554 -0.00337 2.64011 R11 2.05862 -0.00021 -0.00011 -0.00076 -0.00087 2.05775 R12 2.05654 -0.00016 0.00011 -0.00065 -0.00054 2.05600 R13 2.07738 0.00169 0.00286 0.00419 0.00705 2.08443 R14 2.08481 0.00064 0.00282 0.00096 0.00379 2.08859 R15 3.50397 -0.00130 -0.02001 -0.00352 -0.02337 3.48060 R16 2.10242 -0.00155 -0.00144 -0.00365 -0.00509 2.09733 R17 2.09726 0.00000 0.00079 0.00006 0.00085 2.09811 R18 2.69806 0.00280 0.00161 0.01102 0.01250 2.71056 R19 2.76427 -0.00386 0.00576 -0.00757 -0.00181 2.76246 R20 3.16111 0.00130 0.01604 -0.00019 0.01585 3.17696 A1 2.09791 -0.00015 -0.00044 0.00027 -0.00020 2.09771 A2 2.09897 -0.00021 0.00062 -0.00225 -0.00162 2.09735 A3 2.08630 0.00036 -0.00018 0.00198 0.00182 2.08812 A4 2.09459 -0.00014 -0.00042 -0.00168 -0.00209 2.09250 A5 2.10676 0.00014 -0.00363 -0.00234 -0.00587 2.10089 A6 2.08179 0.00000 0.00421 0.00406 0.00780 2.08959 A7 2.08441 0.00010 0.00169 0.00045 0.00217 2.08659 A8 2.08330 -0.00079 0.00028 -0.00287 -0.00286 2.08044 A9 2.11522 0.00068 -0.00170 0.00220 0.00064 2.11586 A10 2.09872 -0.00036 -0.00089 -0.00098 -0.00191 2.09681 A11 2.09597 0.00002 0.00077 -0.00048 0.00030 2.09627 A12 2.08845 0.00034 0.00011 0.00150 0.00162 2.09007 A13 2.09788 0.00023 -0.00022 0.00066 0.00044 2.09832 A14 2.08705 0.00032 -0.00041 0.00303 0.00263 2.08968 A15 2.09822 -0.00055 0.00063 -0.00369 -0.00306 2.09516 A16 2.09275 0.00032 0.00032 0.00122 0.00154 2.09428 A17 2.08983 0.00026 -0.00076 0.00268 0.00192 2.09174 A18 2.10058 -0.00058 0.00045 -0.00389 -0.00344 2.09714 A19 1.96660 -0.00108 -0.00663 -0.00703 -0.01371 1.95289 A20 1.96762 -0.00074 -0.00517 -0.00215 -0.00757 1.96005 A21 1.87467 0.00166 0.00671 0.00905 0.01547 1.89014 A22 1.87885 -0.00051 -0.00025 -0.01004 -0.01058 1.86827 A23 1.89218 0.00069 0.00360 0.00175 0.00544 1.89762 A24 1.88098 0.00009 0.00263 0.00949 0.01232 1.89330 A25 1.96685 0.00063 0.00121 0.00206 0.00333 1.97018 A26 1.93561 -0.00038 -0.00031 0.00057 0.00051 1.93611 A27 1.98475 0.00110 0.01068 0.00209 0.01213 1.99688 A28 1.89503 0.00045 -0.00389 0.00669 0.00269 1.89772 A29 1.81251 -0.00100 -0.00313 -0.00587 -0.00867 1.80384 A30 1.86151 -0.00091 -0.00538 -0.00599 -0.01141 1.85009 A31 1.83337 0.00294 0.01373 0.01297 0.02693 1.86031 A32 1.74786 -0.00175 0.00464 -0.00925 -0.00521 1.74265 A33 1.96128 -0.00014 -0.02404 0.00593 -0.01788 1.94340 A34 2.14319 0.00012 -0.00797 0.00701 -0.00205 2.14114 D1 -0.01645 -0.00019 0.00133 -0.00457 -0.00333 -0.01978 D2 3.11479 -0.00034 -0.01593 0.00068 -0.01508 3.09971 D3 3.12332 -0.00006 -0.00011 -0.00359 -0.00379 3.11954 D4 -0.02862 -0.00021 -0.01738 0.00166 -0.01554 -0.04416 D5 0.01128 -0.00001 -0.00277 0.00049 -0.00222 0.00906 D6 -3.13839 0.00007 -0.00220 0.00194 -0.00024 -3.13863 D7 -3.12852 -0.00014 -0.00134 -0.00049 -0.00176 -3.13027 D8 0.00500 -0.00005 -0.00077 0.00096 0.00022 0.00522 D9 0.00998 0.00026 0.00184 0.00467 0.00656 0.01654 D10 -3.10763 0.00051 -0.00685 0.01536 0.00864 -3.09899 D11 -3.12141 0.00042 0.01871 -0.00047 0.01832 -3.10309 D12 0.04416 0.00067 0.01002 0.01021 0.02039 0.06456 D13 0.28465 0.00084 0.02736 0.01236 0.03986 0.32452 D14 -1.84396 0.00008 0.03177 0.00180 0.03361 -1.81035 D15 2.34146 0.00077 0.03155 0.00769 0.03959 2.38104 D16 -2.86721 0.00068 0.01030 0.01754 0.02807 -2.83914 D17 1.28736 -0.00007 0.01471 0.00698 0.02182 1.30918 D18 -0.81041 0.00061 0.01450 0.01287 0.02780 -0.78261 D19 0.00161 -0.00015 -0.00358 -0.00071 -0.00428 -0.00267 D20 -3.12934 -0.00005 -0.00178 -0.00401 -0.00577 -3.13511 D21 3.11877 -0.00042 0.00533 -0.01167 -0.00645 3.11232 D22 -0.01218 -0.00032 0.00713 -0.01497 -0.00794 -0.02012 D23 -1.24726 -0.00083 -0.01815 -0.01014 -0.02821 -1.27548 D24 2.90487 0.00121 -0.00856 0.01008 0.00120 2.90607 D25 0.83542 0.00046 -0.01317 -0.00622 -0.01963 0.81579 D26 1.91875 -0.00057 -0.02709 0.00077 -0.02612 1.89262 D27 -0.21230 0.00148 -0.01750 0.02098 0.00330 -0.20901 D28 -2.28176 0.00072 -0.02211 0.00468 -0.01754 -2.29930 D29 -0.00679 -0.00005 0.00217 -0.00340 -0.00128 -0.00807 D30 -3.14010 0.00001 0.00233 -0.00387 -0.00155 3.14154 D31 3.12420 -0.00015 0.00038 -0.00013 0.00019 3.12440 D32 -0.00911 -0.00009 0.00054 -0.00060 -0.00007 -0.00918 D33 0.00037 0.00013 0.00103 0.00352 0.00456 0.00492 D34 -3.13310 0.00004 0.00046 0.00203 0.00255 -3.13055 D35 3.13363 0.00008 0.00086 0.00403 0.00485 3.13848 D36 0.00016 -0.00001 0.00029 0.00254 0.00284 0.00300 D37 1.09884 -0.00007 -0.02423 0.00168 -0.02257 1.07626 D38 -0.93704 -0.00022 -0.00448 -0.00551 -0.01000 -0.94704 D39 -3.05463 0.00000 -0.02623 -0.00043 -0.02671 -3.08134 D40 1.19267 -0.00015 -0.00648 -0.00762 -0.01414 1.17854 D41 -1.02568 -0.00019 -0.02332 -0.00630 -0.02972 -1.05541 D42 -3.06156 -0.00034 -0.00357 -0.01349 -0.01715 -3.07871 D43 0.52721 -0.00098 -0.03526 -0.02917 -0.06428 0.46293 D44 2.67118 -0.00025 -0.02980 -0.02941 -0.05912 2.61206 D45 -1.61188 -0.00056 -0.03787 -0.02695 -0.06442 -1.67630 D46 0.28645 0.00108 0.02762 0.02257 0.04999 0.33644 D47 -1.65134 -0.00132 0.01773 0.01046 0.02834 -1.62300 Item Value Threshold Converged? Maximum Force 0.003862 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.096917 0.001800 NO RMS Displacement 0.021016 0.001200 NO Predicted change in Energy=-3.466050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208837 0.176529 -0.061983 2 6 0 -0.988887 -0.546924 -0.064770 3 6 0 -0.962302 -1.950606 0.066751 4 6 0 0.267630 -2.608142 0.219595 5 6 0 1.457446 -1.875437 0.237895 6 6 0 1.430026 -0.485993 0.094548 7 1 0 0.194899 1.258991 -0.183920 8 1 0 0.299132 -3.692011 0.315822 9 1 0 2.408307 -2.392570 0.356944 10 1 0 2.357775 0.082326 0.098651 11 6 0 -2.237097 -2.707525 0.007082 12 1 0 -2.838200 -2.573525 0.922175 13 6 0 -2.305214 0.165043 -0.178590 14 1 0 -2.205161 1.196102 -0.576953 15 1 0 -2.817617 0.211106 0.805293 16 1 0 -2.074577 -3.793613 -0.117607 17 16 0 -3.207397 -2.093346 -1.432961 18 8 0 -2.405930 -2.368529 -2.624125 19 8 0 -3.235687 -0.449753 -1.080619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399263 0.000000 3 C 2.431634 1.410080 0.000000 4 C 2.799489 2.430703 1.403014 0.000000 5 C 2.420644 2.800196 2.426958 1.397445 0.000000 6 C 1.398120 2.424919 2.805191 2.422874 1.397088 7 H 1.089397 2.162608 3.421032 3.888808 3.405377 8 H 3.887993 3.419855 2.164658 1.088588 2.155854 9 H 3.407849 3.889110 3.411825 2.155884 1.088915 10 H 2.156991 3.409224 3.893166 3.409098 2.159356 11 C 3.782213 2.496275 1.483775 2.515690 3.794113 12 H 4.220876 2.915669 2.153780 3.184493 4.405467 13 C 2.516780 1.500856 2.517851 3.803766 4.300539 14 H 2.670601 2.186274 3.443955 4.606676 4.849023 15 H 3.148458 2.162377 2.942896 4.220184 4.790800 16 H 4.580296 3.423814 2.160514 2.646693 4.034969 17 S 4.324647 3.030702 2.703694 3.882238 4.959839 18 O 4.458576 3.446238 3.082132 3.910510 4.833216 19 O 3.646175 2.467691 2.955892 4.315372 5.079031 6 7 8 9 10 6 C 0.000000 7 H 2.155934 0.000000 8 H 3.406822 4.977250 0.000000 9 H 2.158917 4.304138 2.477672 0.000000 10 H 1.087990 2.478390 4.304741 2.488851 0.000000 11 C 4.288432 4.656644 2.738063 4.669195 5.376291 12 H 4.822915 5.011119 3.385487 5.279968 5.893207 13 C 3.801377 2.728977 4.680163 5.389384 4.671956 14 H 4.061396 2.432842 5.564367 5.919022 4.745242 15 H 4.362749 3.339440 5.018767 5.855803 5.224998 16 H 4.823651 5.539290 2.415094 4.720633 5.891979 17 S 5.140288 4.936992 4.231987 5.901646 6.168510 18 O 5.064552 5.087024 4.208593 5.662529 6.009416 19 O 4.811570 3.936089 4.995721 6.139690 5.741132 11 12 13 14 15 11 C 0.000000 12 H 1.103030 0.000000 13 C 2.879368 2.999252 0.000000 14 H 3.947205 4.105875 1.109859 0.000000 15 H 3.080998 2.787159 1.110272 1.804418 0.000000 16 H 1.105236 1.775635 3.965838 5.012516 4.176317 17 S 1.841852 2.431777 2.736367 3.543684 3.236079 18 O 2.658321 3.578425 3.522751 4.115557 4.311021 19 O 2.697742 2.946114 1.434367 2.006116 2.041611 16 17 18 19 16 H 0.000000 17 S 2.429886 0.000000 18 O 2.902292 1.461830 0.000000 19 O 3.668375 1.681174 2.598579 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 1.870894 1.292200 -0.292067 2 6 0 0.657000 0.814012 0.213633 3 6 0 0.511279 -0.556308 0.512487 4 6 0 1.594864 -1.426044 0.317929 5 6 0 2.808553 -0.936221 -0.171853 6 6 0 2.947008 0.419515 -0.479526 7 1 0 1.981860 2.346275 -0.543857 8 1 0 1.490496 -2.486625 0.539960 9 1 0 3.645229 -1.617160 -0.320280 10 1 0 3.889219 0.797819 -0.870482 11 6 0 -0.799259 -1.056319 0.996294 12 1 0 -0.998974 -0.747209 2.036122 13 6 0 -0.483375 1.756303 0.467016 14 1 0 -0.375882 2.719302 -0.074155 15 1 0 -0.590285 1.966961 1.551865 16 1 0 -0.863690 -2.159317 0.968165 17 16 0 -2.117783 -0.366674 -0.089202 18 8 0 -1.855976 -0.871332 -1.435947 19 8 0 -1.760927 1.271822 0.030499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530819 0.7888336 0.6577630 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 344.2467698585 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006011 -0.001291 -0.001028 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.765145816557E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9978 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 0.001141938 0.000054790 0.000244517 2 6 -0.002027831 -0.000258857 0.000400125 3 6 0.001664747 0.000383866 0.000560867 4 6 0.000279279 0.000059512 -0.000402465 5 6 -0.000596890 -0.001474022 0.000078386 6 6 -0.000706905 0.001545273 -0.000184455 7 1 -0.000159415 -0.000015175 -0.000000033 8 1 -0.000173514 0.000159695 -0.000030437 9 1 0.000227437 -0.000017111 0.000052867 10 1 0.000263971 0.000037987 -0.000012376 11 6 -0.001058587 0.000845458 -0.002147094 12 1 -0.000062498 -0.000257124 0.000676206 13 6 0.000910570 0.000336999 -0.000495155 14 1 -0.000068179 -0.000556715 -0.000791796 15 1 0.000023171 -0.000218213 -0.000142994 16 1 -0.000291389 -0.000095269 0.001006972 17 16 0.002523819 0.000557801 -0.003983413 18 8 -0.001923843 0.000331525 0.002754570 19 8 0.000034117 -0.001420421 0.002415707 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983413 RMS 0.001083594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003361726 RMS 0.000519701 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -4.34D-04 DEPred=-3.47D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.4000D+00 5.3186D-01 Trust test= 1.25D+00 RLast= 1.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00778 0.01486 0.01553 0.01781 0.01950 Eigenvalues --- 0.01958 0.02033 0.02081 0.02316 0.02411 Eigenvalues --- 0.03833 0.05088 0.06103 0.07357 0.08110 Eigenvalues --- 0.09039 0.10500 0.11014 0.11718 0.12360 Eigenvalues --- 0.15843 0.15999 0.16000 0.16039 0.16561 Eigenvalues --- 0.20588 0.21772 0.22001 0.23003 0.24554 Eigenvalues --- 0.24676 0.29358 0.32762 0.33739 0.34199 Eigenvalues --- 0.34318 0.34811 0.34914 0.34967 0.35044 Eigenvalues --- 0.35824 0.36219 0.37048 0.37809 0.45366 Eigenvalues --- 0.52683 0.53207 0.57294 0.59561 0.69993 Eigenvalues --- 0.73938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.62444654D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38734 -0.38734 Iteration 1 RMS(Cart)= 0.01031801 RMS(Int)= 0.00016468 Iteration 2 RMS(Cart)= 0.00016195 RMS(Int)= 0.00009157 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64422 0.00059 0.00059 0.00264 0.00321 2.64743 R2 2.64206 -0.00052 -0.00134 -0.00034 -0.00167 2.64039 R3 2.05866 -0.00001 -0.00010 0.00016 0.00006 2.05872 R4 2.66467 -0.00044 -0.00141 -0.00025 -0.00166 2.66301 R5 2.83621 -0.00119 -0.00175 -0.00149 -0.00329 2.83292 R6 2.65131 -0.00030 0.00048 -0.00087 -0.00040 2.65091 R7 2.80393 0.00096 0.00277 0.00051 0.00335 2.80728 R8 2.64079 -0.00038 -0.00109 -0.00023 -0.00130 2.63949 R9 2.05713 -0.00017 -0.00017 -0.00031 -0.00048 2.05665 R10 2.64011 0.00135 -0.00130 0.00593 0.00465 2.64477 R11 2.05775 0.00021 -0.00034 0.00091 0.00058 2.05833 R12 2.05600 0.00024 -0.00021 0.00101 0.00080 2.05680 R13 2.08443 0.00056 0.00273 0.00129 0.00402 2.08844 R14 2.08859 -0.00006 0.00147 -0.00048 0.00099 2.08958 R15 3.48060 -0.00021 -0.00905 -0.00126 -0.01026 3.47034 R16 2.09733 -0.00024 -0.00197 -0.00015 -0.00212 2.09521 R17 2.09811 -0.00015 0.00033 -0.00051 -0.00018 2.09793 R18 2.71056 -0.00107 0.00484 -0.00415 0.00062 2.71118 R19 2.76246 -0.00336 -0.00070 -0.00434 -0.00504 2.75742 R20 3.17696 -0.00119 0.00614 -0.00200 0.00411 3.18107 A1 2.09771 -0.00010 -0.00008 0.00003 -0.00008 2.09763 A2 2.09735 -0.00011 -0.00063 -0.00105 -0.00166 2.09569 A3 2.08812 0.00022 0.00070 0.00102 0.00174 2.08986 A4 2.09250 -0.00001 -0.00081 -0.00064 -0.00141 2.09109 A5 2.10089 0.00010 -0.00227 -0.00093 -0.00306 2.09783 A6 2.08959 -0.00009 0.00302 0.00164 0.00445 2.09404 A7 2.08659 0.00038 0.00084 0.00185 0.00269 2.08927 A8 2.08044 -0.00061 -0.00111 -0.00165 -0.00286 2.07758 A9 2.11586 0.00023 0.00025 -0.00033 0.00001 2.11587 A10 2.09681 -0.00010 -0.00074 -0.00025 -0.00101 2.09580 A11 2.09627 -0.00013 0.00012 -0.00118 -0.00105 2.09522 A12 2.09007 0.00022 0.00063 0.00142 0.00206 2.09213 A13 2.09832 -0.00004 0.00017 -0.00036 -0.00018 2.09814 A14 2.08968 0.00011 0.00102 0.00041 0.00142 2.09110 A15 2.09516 -0.00007 -0.00119 -0.00006 -0.00125 2.09391 A16 2.09428 -0.00012 0.00060 -0.00063 -0.00003 2.09425 A17 2.09174 0.00017 0.00074 0.00066 0.00140 2.09314 A18 2.09714 -0.00005 -0.00133 -0.00004 -0.00138 2.09576 A19 1.95289 -0.00027 -0.00531 -0.00027 -0.00566 1.94723 A20 1.96005 -0.00007 -0.00293 0.00014 -0.00291 1.95714 A21 1.89014 0.00041 0.00599 0.00111 0.00703 1.89717 A22 1.86827 -0.00043 -0.00410 -0.00561 -0.00981 1.85846 A23 1.89762 0.00026 0.00211 0.00140 0.00354 1.90116 A24 1.89330 0.00010 0.00477 0.00340 0.00820 1.90149 A25 1.97018 0.00019 0.00129 0.00000 0.00141 1.97159 A26 1.93611 -0.00017 0.00020 0.00025 0.00052 1.93663 A27 1.99688 0.00018 0.00470 0.00168 0.00600 2.00288 A28 1.89772 0.00040 0.00104 0.00400 0.00498 1.90270 A29 1.80384 -0.00040 -0.00336 -0.00295 -0.00616 1.79768 A30 1.85009 -0.00021 -0.00442 -0.00314 -0.00747 1.84262 A31 1.86031 0.00041 0.01043 0.00201 0.01247 1.87278 A32 1.74265 -0.00110 -0.00202 -0.00564 -0.00793 1.73472 A33 1.94340 0.00067 -0.00692 0.00646 -0.00036 1.94304 A34 2.14114 0.00105 -0.00079 0.00515 0.00380 2.14494 D1 -0.01978 -0.00004 -0.00129 0.00033 -0.00097 -0.02075 D2 3.09971 -0.00002 -0.00584 0.00415 -0.00165 3.09806 D3 3.11954 -0.00002 -0.00147 0.00008 -0.00140 3.11813 D4 -0.04416 0.00001 -0.00602 0.00390 -0.00208 -0.04624 D5 0.00906 0.00002 -0.00086 0.00118 0.00033 0.00939 D6 -3.13863 0.00001 -0.00009 -0.00084 -0.00093 -3.13957 D7 -3.13027 -0.00001 -0.00068 0.00143 0.00077 -3.12950 D8 0.00522 -0.00002 0.00009 -0.00059 -0.00050 0.00472 D9 0.01654 0.00003 0.00254 -0.00235 0.00019 0.01673 D10 -3.09899 0.00013 0.00335 0.00327 0.00662 -3.09237 D11 -3.10309 0.00000 0.00709 -0.00612 0.00096 -3.10213 D12 0.06456 0.00010 0.00790 -0.00049 0.00740 0.07196 D13 0.32452 0.00050 0.01544 0.01047 0.02595 0.35047 D14 -1.81035 -0.00003 0.01302 0.00508 0.01805 -1.79230 D15 2.38104 0.00024 0.01533 0.00781 0.02320 2.40425 D16 -2.83914 0.00052 0.01087 0.01425 0.02519 -2.81395 D17 1.30918 0.00000 0.00845 0.00886 0.01729 1.32647 D18 -0.78261 0.00027 0.01077 0.01160 0.02245 -0.76017 D19 -0.00267 0.00001 -0.00166 0.00291 0.00126 -0.00141 D20 -3.13511 0.00002 -0.00223 0.00295 0.00072 -3.13438 D21 3.11232 -0.00011 -0.00250 -0.00285 -0.00536 3.10696 D22 -0.02012 -0.00009 -0.00307 -0.00281 -0.00590 -0.02602 D23 -1.27548 -0.00021 -0.01093 -0.00142 -0.01228 -1.28776 D24 2.90607 0.00058 0.00047 0.00592 0.00631 2.91238 D25 0.81579 0.00022 -0.00760 0.00087 -0.00679 0.80900 D26 1.89262 -0.00011 -0.01012 0.00427 -0.00578 1.88684 D27 -0.20901 0.00068 0.00128 0.01160 0.01280 -0.19620 D28 -2.29930 0.00032 -0.00679 0.00656 -0.00029 -2.29959 D29 -0.00807 -0.00003 -0.00050 -0.00143 -0.00194 -0.01001 D30 3.14154 -0.00001 -0.00060 -0.00070 -0.00131 3.14023 D31 3.12440 -0.00005 0.00007 -0.00149 -0.00142 3.12298 D32 -0.00918 -0.00003 -0.00003 -0.00076 -0.00079 -0.00996 D33 0.00492 0.00002 0.00176 -0.00063 0.00113 0.00606 D34 -3.13055 0.00003 0.00099 0.00140 0.00239 -3.12816 D35 3.13848 0.00000 0.00188 -0.00136 0.00051 3.13899 D36 0.00300 0.00001 0.00110 0.00067 0.00177 0.00477 D37 1.07626 0.00016 -0.00874 -0.00190 -0.01063 1.06564 D38 -0.94704 -0.00026 -0.00387 -0.00733 -0.01109 -0.95813 D39 -3.08134 0.00023 -0.01034 -0.00073 -0.01110 -3.09244 D40 1.17854 -0.00018 -0.00548 -0.00615 -0.01156 1.16697 D41 -1.05541 -0.00007 -0.01151 -0.00478 -0.01638 -1.07179 D42 -3.07871 -0.00049 -0.00664 -0.01021 -0.01684 -3.09556 D43 0.46293 -0.00042 -0.02490 -0.02089 -0.04586 0.41707 D44 2.61206 -0.00036 -0.02290 -0.02196 -0.04495 2.56711 D45 -1.67630 -0.00016 -0.02495 -0.01999 -0.04487 -1.72117 D46 0.33644 0.00055 0.01936 0.01761 0.03689 0.37333 D47 -1.62300 0.00040 0.01098 0.01588 0.02686 -1.59614 Item Value Threshold Converged? Maximum Force 0.003362 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.045966 0.001800 NO RMS Displacement 0.010326 0.001200 NO Predicted change in Energy=-1.059488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209036 0.176103 -0.061841 2 6 0 -0.989658 -0.549027 -0.064700 3 6 0 -0.960246 -1.951667 0.067914 4 6 0 0.268989 -2.609729 0.222146 5 6 0 1.457788 -1.876735 0.242292 6 6 0 1.429674 -0.485043 0.096879 7 1 0 0.192729 1.258307 -0.186031 8 1 0 0.298685 -3.693399 0.318289 9 1 0 2.409698 -2.392061 0.363564 10 1 0 2.358301 0.082658 0.100359 11 6 0 -2.236218 -2.709321 -0.000755 12 1 0 -2.834988 -2.580878 0.919215 13 6 0 -2.302720 0.165240 -0.178906 14 1 0 -2.204754 1.185684 -0.601277 15 1 0 -2.807235 0.229097 0.807946 16 1 0 -2.069643 -3.796213 -0.117452 17 16 0 -3.207747 -2.097677 -1.434099 18 8 0 -2.414540 -2.345488 -2.633502 19 8 0 -3.251166 -0.457729 -1.056811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400960 0.000000 3 C 2.431350 1.409202 0.000000 4 C 2.800911 2.431659 1.402802 0.000000 5 C 2.421987 2.801257 2.425471 1.396756 0.000000 6 C 1.397234 2.425565 2.804201 2.424288 1.399551 7 H 1.089429 2.163150 3.420201 3.890261 3.407687 8 H 3.889162 3.419588 2.163614 1.088332 2.156284 9 H 3.408716 3.890475 3.411433 2.156388 1.089220 10 H 2.157402 3.411026 3.892594 3.410132 2.161086 11 C 3.782680 2.494969 1.485550 2.517075 3.794463 12 H 4.222499 2.915776 2.152970 3.181417 4.402496 13 C 2.514506 1.499118 2.518819 3.804600 4.299824 14 H 2.671447 2.184857 3.440870 4.604627 4.848117 15 H 3.139622 2.161151 2.952075 4.226730 4.790085 16 H 4.579822 3.422480 2.160433 2.644291 4.031945 17 S 4.327536 3.032076 2.707142 3.884976 4.962490 18 O 4.455896 3.443298 3.093172 3.927579 4.846116 19 O 3.655777 2.471242 2.957223 4.319528 5.086795 6 7 8 9 10 6 C 0.000000 7 H 2.156233 0.000000 8 H 3.409063 4.978450 0.000000 9 H 2.160621 4.306065 2.480304 0.000000 10 H 1.088414 2.480700 4.306753 2.489207 0.000000 11 C 4.289022 4.655769 2.737870 4.670965 5.377265 12 H 4.822458 5.012782 3.379160 5.277417 5.893658 13 C 3.798643 2.724356 4.680129 5.388965 4.670110 14 H 4.060519 2.434261 5.560419 5.918137 4.746623 15 H 4.355113 3.323710 5.027173 5.855282 5.215830 16 H 4.822344 5.538159 2.410274 4.718847 5.890651 17 S 5.142971 4.937969 4.232287 5.905416 6.171653 18 O 5.068946 5.076939 4.229837 5.679599 6.012479 19 O 4.820996 3.945054 4.996188 6.148534 5.753014 11 12 13 14 15 11 C 0.000000 12 H 1.105155 0.000000 13 C 2.880843 3.005052 0.000000 14 H 3.941152 4.110484 1.108739 0.000000 15 H 3.100702 2.812314 1.110175 1.806641 0.000000 16 H 1.105758 1.771291 3.968779 5.007159 4.195655 17 S 1.836423 2.431155 2.741418 3.532711 3.255926 18 O 2.663743 3.585244 3.513019 4.079599 4.315815 19 O 2.686082 2.930127 1.434697 2.000824 2.036203 16 17 18 19 16 H 0.000000 17 S 2.431843 0.000000 18 O 2.924732 1.459162 0.000000 19 O 3.663859 1.683348 2.597986 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 1.870756 1.293273 -0.293762 2 6 0 0.656302 0.812299 0.212647 3 6 0 0.515208 -0.557667 0.511204 4 6 0 1.599413 -1.426550 0.317824 5 6 0 2.812257 -0.934802 -0.170149 6 6 0 2.948212 0.423321 -0.479601 7 1 0 1.977550 2.347551 -0.546642 8 1 0 1.494522 -2.486741 0.540217 9 1 0 3.651640 -1.613141 -0.317437 10 1 0 3.890425 0.801837 -0.871526 11 6 0 -0.799158 -1.060207 0.987392 12 1 0 -0.995872 -0.757035 2.031786 13 6 0 -0.481756 1.754983 0.464691 14 1 0 -0.387645 2.706549 -0.096529 15 1 0 -0.577538 1.981462 1.547291 16 1 0 -0.855969 -2.164282 0.965224 17 16 0 -2.117747 -0.373510 -0.090670 18 8 0 -1.862123 -0.849851 -1.445997 19 8 0 -1.767948 1.266358 0.058104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9554403 0.7869618 0.6571112 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 344.1912467038 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001974 -0.000356 -0.000340 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.766578585774E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9978 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 0.000487986 -0.000410010 0.000306718 2 6 -0.000233257 -0.000100885 0.000433971 3 6 -0.000279961 0.000326539 -0.000570552 4 6 0.000683614 0.000174891 -0.000198296 5 6 -0.000366247 0.000173862 -0.000067006 6 6 -0.000456393 -0.000140480 -0.000057459 7 1 -0.000054218 -0.000055166 0.000039408 8 1 -0.000009200 0.000040286 -0.000005017 9 1 0.000005134 0.000094944 0.000010203 10 1 0.000000166 -0.000104533 0.000032810 11 6 0.000774865 -0.000300839 0.000267932 12 1 -0.000082004 0.000046743 -0.000192376 13 6 -0.000711890 0.000067236 -0.000976474 14 1 0.000366539 0.000318619 -0.000441013 15 1 0.000209835 0.000067522 0.000167205 16 1 -0.000410646 0.000101252 0.000415916 17 16 0.000276048 0.002515735 -0.002317783 18 8 -0.000285399 -0.000270191 0.001465850 19 8 0.000085028 -0.002545527 0.001685961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002545527 RMS 0.000710493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001910550 RMS 0.000343811 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.43D-04 DEPred=-1.06D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 2.4000D+00 3.5271D-01 Trust test= 1.35D+00 RLast= 1.18D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00517 0.01482 0.01526 0.01775 0.01883 Eigenvalues --- 0.01956 0.02033 0.02069 0.02291 0.02396 Eigenvalues --- 0.03674 0.04776 0.06055 0.07587 0.08172 Eigenvalues --- 0.08949 0.10302 0.11152 0.11985 0.12401 Eigenvalues --- 0.15842 0.15999 0.16000 0.16044 0.18344 Eigenvalues --- 0.20423 0.22001 0.22315 0.23065 0.24658 Eigenvalues --- 0.24977 0.29909 0.32808 0.33688 0.34211 Eigenvalues --- 0.34286 0.34811 0.34889 0.34966 0.35019 Eigenvalues --- 0.35836 0.36536 0.37444 0.39371 0.45229 Eigenvalues --- 0.52871 0.53737 0.57297 0.60059 0.68898 Eigenvalues --- 0.72940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.73510374D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51460 -0.48649 -0.02811 Iteration 1 RMS(Cart)= 0.00898637 RMS(Int)= 0.00014116 Iteration 2 RMS(Cart)= 0.00014682 RMS(Int)= 0.00008205 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64743 -0.00010 0.00169 0.00009 0.00176 2.64919 R2 2.64039 -0.00052 -0.00096 -0.00161 -0.00256 2.63783 R3 2.05872 -0.00006 0.00002 -0.00017 -0.00015 2.05857 R4 2.66301 -0.00033 -0.00096 -0.00074 -0.00169 2.66132 R5 2.83292 -0.00012 -0.00182 -0.00039 -0.00223 2.83069 R6 2.65091 0.00025 -0.00017 0.00175 0.00157 2.65248 R7 2.80728 -0.00006 0.00193 0.00008 0.00207 2.80935 R8 2.63949 -0.00046 -0.00075 -0.00141 -0.00215 2.63734 R9 2.05665 -0.00004 -0.00026 -0.00002 -0.00029 2.05636 R10 2.64477 -0.00052 0.00230 -0.00238 -0.00005 2.64471 R11 2.05833 -0.00004 0.00027 -0.00031 -0.00003 2.05829 R12 2.05680 -0.00005 0.00040 -0.00035 0.00005 2.05685 R13 2.08844 -0.00011 0.00226 0.00021 0.00247 2.09091 R14 2.08958 -0.00021 0.00061 -0.00035 0.00026 2.08984 R15 3.47034 0.00036 -0.00594 -0.00043 -0.00634 3.46400 R16 2.09521 0.00049 -0.00123 0.00102 -0.00021 2.09500 R17 2.09793 0.00006 -0.00007 0.00035 0.00028 2.09821 R18 2.71118 -0.00067 0.00067 0.00072 0.00133 2.71252 R19 2.75742 -0.00131 -0.00265 -0.00164 -0.00428 2.75313 R20 3.18107 -0.00191 0.00256 -0.00301 -0.00049 3.18057 A1 2.09763 0.00012 -0.00005 0.00093 0.00085 2.09847 A2 2.09569 -0.00011 -0.00090 -0.00109 -0.00197 2.09372 A3 2.08986 0.00000 0.00095 0.00016 0.00112 2.09099 A4 2.09109 -0.00012 -0.00078 -0.00107 -0.00182 2.08927 A5 2.09783 0.00014 -0.00174 -0.00088 -0.00248 2.09535 A6 2.09404 -0.00002 0.00251 0.00202 0.00435 2.09838 A7 2.08927 -0.00010 0.00144 -0.00034 0.00110 2.09037 A8 2.07758 -0.00010 -0.00155 0.00037 -0.00128 2.07629 A9 2.11587 0.00020 0.00002 -0.00006 0.00005 2.11591 A10 2.09580 0.00000 -0.00057 0.00015 -0.00044 2.09536 A11 2.09522 -0.00001 -0.00053 -0.00023 -0.00076 2.09447 A12 2.09213 0.00001 0.00111 0.00009 0.00121 2.09334 A13 2.09814 0.00003 -0.00008 -0.00003 -0.00010 2.09804 A14 2.09110 0.00007 0.00081 0.00105 0.00185 2.09295 A15 2.09391 -0.00010 -0.00073 -0.00101 -0.00175 2.09216 A16 2.09425 0.00008 0.00003 0.00038 0.00041 2.09466 A17 2.09314 0.00005 0.00077 0.00089 0.00166 2.09481 A18 2.09576 -0.00014 -0.00080 -0.00127 -0.00207 2.09369 A19 1.94723 0.00011 -0.00330 0.00141 -0.00196 1.94527 A20 1.95714 0.00029 -0.00171 0.00200 0.00026 1.95740 A21 1.89717 -0.00023 0.00405 -0.00158 0.00245 1.89962 A22 1.85846 -0.00020 -0.00535 -0.00273 -0.00811 1.85034 A23 1.90116 -0.00003 0.00197 -0.00138 0.00060 1.90176 A24 1.90149 0.00004 0.00456 0.00225 0.00681 1.90831 A25 1.97159 -0.00012 0.00082 -0.00194 -0.00101 1.97058 A26 1.93663 -0.00015 0.00028 -0.00061 -0.00027 1.93636 A27 2.00288 -0.00040 0.00343 0.00001 0.00307 2.00595 A28 1.90270 0.00018 0.00264 0.00161 0.00421 1.90691 A29 1.79768 0.00030 -0.00342 0.00225 -0.00105 1.79663 A30 1.84262 0.00028 -0.00417 -0.00101 -0.00505 1.83757 A31 1.87278 -0.00074 0.00718 -0.00165 0.00558 1.87836 A32 1.73472 -0.00034 -0.00423 -0.00364 -0.00812 1.72660 A33 1.94304 0.00068 -0.00069 0.00656 0.00591 1.94895 A34 2.14494 0.00089 0.00190 0.00404 0.00543 2.15037 D1 -0.02075 0.00002 -0.00059 0.00076 0.00018 -0.02057 D2 3.09806 0.00006 -0.00127 0.00398 0.00272 3.10078 D3 3.11813 0.00002 -0.00083 0.00129 0.00046 3.11860 D4 -0.04624 0.00006 -0.00151 0.00451 0.00301 -0.04323 D5 0.00939 0.00000 0.00011 0.00025 0.00036 0.00975 D6 -3.13957 0.00001 -0.00049 0.00086 0.00037 -3.13920 D7 -3.12950 0.00000 0.00035 -0.00028 0.00008 -3.12942 D8 0.00472 0.00001 -0.00025 0.00033 0.00009 0.00481 D9 0.01673 -0.00003 0.00028 -0.00163 -0.00136 0.01537 D10 -3.09237 -0.00010 0.00365 -0.00051 0.00312 -3.08925 D11 -3.10213 -0.00007 0.00101 -0.00480 -0.00382 -3.10595 D12 0.07196 -0.00014 0.00438 -0.00368 0.00066 0.07261 D13 0.35047 0.00015 0.01447 0.00873 0.02323 0.37370 D14 -1.79230 0.00012 0.01023 0.00849 0.01866 -1.77364 D15 2.40425 0.00016 0.01305 0.01026 0.02331 2.42756 D16 -2.81395 0.00019 0.01375 0.01191 0.02571 -2.78824 D17 1.32647 0.00016 0.00951 0.01167 0.02114 1.34761 D18 -0.76017 0.00019 0.01233 0.01344 0.02579 -0.73438 D19 -0.00141 0.00002 0.00053 0.00147 0.00201 0.00060 D20 -3.13438 -0.00001 0.00021 0.00067 0.00089 -3.13350 D21 3.10696 0.00008 -0.00294 0.00033 -0.00260 3.10436 D22 -0.02602 0.00005 -0.00326 -0.00047 -0.00372 -0.02974 D23 -1.28776 0.00024 -0.00711 0.00474 -0.00233 -1.29009 D24 2.91238 0.00020 0.00328 0.00589 0.00917 2.92155 D25 0.80900 0.00012 -0.00405 0.00287 -0.00121 0.80779 D26 1.88684 0.00018 -0.00371 0.00588 0.00219 1.88903 D27 -0.19620 0.00015 0.00668 0.00704 0.01369 -0.18251 D28 -2.29959 0.00006 -0.00064 0.00402 0.00332 -2.29627 D29 -0.01001 0.00000 -0.00103 -0.00048 -0.00151 -0.01152 D30 3.14023 -0.00002 -0.00072 -0.00114 -0.00186 3.13837 D31 3.12298 0.00003 -0.00072 0.00032 -0.00040 3.12258 D32 -0.00996 0.00001 -0.00041 -0.00035 -0.00075 -0.01071 D33 0.00606 -0.00001 0.00071 -0.00038 0.00032 0.00638 D34 -3.12816 -0.00002 0.00130 -0.00100 0.00030 -3.12786 D35 3.13899 0.00001 0.00040 0.00029 0.00069 3.13968 D36 0.00477 0.00000 0.00099 -0.00033 0.00067 0.00544 D37 1.06564 0.00019 -0.00610 -0.00218 -0.00823 1.05741 D38 -0.95813 -0.00017 -0.00599 -0.00728 -0.01312 -0.97125 D39 -3.09244 0.00017 -0.00646 -0.00227 -0.00875 -3.10119 D40 1.16697 -0.00019 -0.00635 -0.00737 -0.01364 1.15333 D41 -1.07179 -0.00006 -0.00927 -0.00504 -0.01436 -1.08615 D42 -3.09556 -0.00042 -0.00915 -0.01014 -0.01925 -3.11481 D43 0.41707 -0.00024 -0.02541 -0.02101 -0.04649 0.37058 D44 2.56711 -0.00042 -0.02479 -0.02183 -0.04671 2.52040 D45 -1.72117 0.00000 -0.02490 -0.01951 -0.04439 -1.76557 D46 0.37333 0.00026 0.02039 0.01735 0.03770 0.41103 D47 -1.59614 0.00103 0.01462 0.01875 0.03341 -1.56274 Item Value Threshold Converged? Maximum Force 0.001911 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.044718 0.001800 NO RMS Displacement 0.008986 0.001200 NO Predicted change in Energy=-6.452483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208272 0.174794 -0.058937 2 6 0 -0.991420 -0.550483 -0.062783 3 6 0 -0.959887 -1.952308 0.068473 4 6 0 0.270466 -2.610525 0.220668 5 6 0 1.457594 -1.877035 0.242400 6 6 0 1.428093 -0.485199 0.098922 7 1 0 0.190120 1.257048 -0.181738 8 1 0 0.299854 -3.694226 0.314827 9 1 0 2.410857 -2.389820 0.363640 10 1 0 2.357333 0.081540 0.103628 11 6 0 -2.236149 -2.711144 -0.005253 12 1 0 -2.836078 -2.584536 0.915787 13 6 0 -2.301279 0.166713 -0.179886 14 1 0 -2.201672 1.177189 -0.624941 15 1 0 -2.798202 0.249706 0.809560 16 1 0 -2.068823 -3.798955 -0.113297 17 16 0 -3.205766 -2.101061 -1.436262 18 8 0 -2.413217 -2.331996 -2.636711 19 8 0 -3.264115 -0.467580 -1.034868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401893 0.000000 3 C 2.430101 1.408309 0.000000 4 C 2.800009 2.432380 1.403632 0.000000 5 C 2.421076 2.801883 2.424898 1.395618 0.000000 6 C 1.395878 2.425790 2.802817 2.423207 1.399522 7 H 1.089349 2.162719 3.418345 3.889280 3.407177 8 H 3.888111 3.419517 2.163774 1.088181 2.155873 9 H 3.406934 3.891078 3.411812 2.156485 1.089201 10 H 2.157217 3.411934 3.891237 3.408214 2.159816 11 C 3.782422 2.494216 1.486644 2.518786 3.794839 12 H 4.222802 2.915086 2.153542 3.183470 4.403364 13 C 2.512477 1.497936 2.520171 3.806227 4.299343 14 H 2.670765 2.183021 3.437528 4.601445 4.844666 15 H 3.130301 2.160033 2.962680 4.236088 4.791293 16 H 4.580262 3.422852 2.161686 2.645028 4.031862 17 S 4.328071 3.032171 2.707458 3.884477 4.961353 18 O 4.449845 3.438081 3.094245 3.929930 4.845560 19 O 3.663681 2.473250 2.954867 4.319936 5.090433 6 7 8 9 10 6 C 0.000000 7 H 2.155637 0.000000 8 H 3.408429 4.977321 0.000000 9 H 2.159509 4.304504 2.481974 0.000000 10 H 1.088440 2.481947 4.305140 2.485577 0.000000 11 C 4.288631 4.654511 2.738651 4.672686 5.376896 12 H 4.822617 5.012005 3.380330 5.279499 5.893986 13 C 3.796174 2.719540 4.681611 5.388461 4.668007 14 H 4.057427 2.433819 5.556211 5.914074 4.745080 15 H 4.348179 3.305673 5.039575 5.856641 5.206357 16 H 4.822286 5.538111 2.409334 4.720240 5.890344 17 S 5.142028 4.937891 4.230114 5.905040 6.171149 18 O 5.064584 5.068086 4.234147 5.681298 6.007725 19 O 4.827278 3.953974 4.993475 6.152735 5.761804 11 12 13 14 15 11 C 0.000000 12 H 1.106462 0.000000 13 C 2.883887 3.009299 0.000000 14 H 3.937555 4.114230 1.108628 0.000000 15 H 3.121932 2.836485 1.110326 1.809383 0.000000 16 H 1.105895 1.767062 3.973034 5.004142 4.216078 17 S 1.833071 2.429517 2.745793 3.523261 3.276573 18 O 2.664523 3.586479 3.506005 4.050476 4.323215 19 O 2.674024 2.910287 1.435401 2.000523 2.033098 16 17 18 19 16 H 0.000000 17 S 2.434280 0.000000 18 O 2.939081 1.456895 0.000000 19 O 3.657332 1.683086 2.601149 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 1.870886 1.292527 -0.294513 2 6 0 0.655077 0.812438 0.212071 3 6 0 0.515867 -0.556518 0.511929 4 6 0 1.600681 -1.426064 0.318920 5 6 0 2.812685 -0.934259 -0.167827 6 6 0 2.947797 0.423663 -0.478397 7 1 0 1.976273 2.346696 -0.548092 8 1 0 1.495019 -2.485835 0.542213 9 1 0 3.653958 -1.610485 -0.313905 10 1 0 3.890910 0.800506 -0.869844 11 6 0 -0.800816 -1.059718 0.984419 12 1 0 -0.999000 -0.755468 2.029604 13 6 0 -0.481022 1.757454 0.457090 14 1 0 -0.395226 2.695949 -0.126796 15 1 0 -0.566443 2.004096 1.536300 16 1 0 -0.853596 -2.164293 0.972922 17 16 0 -2.116821 -0.377878 -0.094178 18 8 0 -1.858895 -0.840990 -1.451214 19 8 0 -1.773566 1.260708 0.079002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9568867 0.7867134 0.6573145 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 344.2220983775 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000299 0.000094 -0.000230 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.767508424412E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9978 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 -0.000324671 0.000035722 0.000280129 2 6 0.000814332 -0.000175367 0.000295106 3 6 -0.000982805 -0.000407448 -0.001093122 4 6 -0.000220389 0.000048098 -0.000039212 5 6 0.000157552 -0.000077646 0.000029458 6 6 0.000243241 0.000076338 0.000013142 7 1 0.000049257 0.000047435 0.000022848 8 1 0.000009457 -0.000031821 -0.000012199 9 1 -0.000010358 -0.000076501 -0.000018211 10 1 -0.000021733 0.000067385 0.000008739 11 6 0.001841448 -0.001099378 0.001941416 12 1 0.000017309 0.000331428 -0.000608503 13 6 -0.001646483 -0.000168716 -0.001273901 14 1 0.000383956 0.000526531 -0.000189597 15 1 0.000243934 0.000263592 0.000139844 16 1 -0.000317598 0.000245490 -0.000068047 17 16 -0.001316708 0.003392974 -0.000731243 18 8 0.000933998 -0.000485586 0.000069227 19 8 0.000146261 -0.002512528 0.001234125 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392974 RMS 0.000839770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002095711 RMS 0.000369213 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -9.30D-05 DEPred=-6.45D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 2.4000D+00 3.5488D-01 Trust test= 1.44D+00 RLast= 1.18D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00296 0.01456 0.01521 0.01764 0.01848 Eigenvalues --- 0.01957 0.02031 0.02055 0.02249 0.02400 Eigenvalues --- 0.03558 0.04713 0.06021 0.07665 0.08666 Eigenvalues --- 0.08848 0.10176 0.11162 0.11890 0.12471 Eigenvalues --- 0.15858 0.15999 0.16004 0.16077 0.17710 Eigenvalues --- 0.21133 0.22001 0.22546 0.23319 0.24643 Eigenvalues --- 0.25460 0.29499 0.32777 0.33962 0.34252 Eigenvalues --- 0.34299 0.34812 0.34901 0.34967 0.35034 Eigenvalues --- 0.36008 0.36696 0.37563 0.39634 0.45125 Eigenvalues --- 0.52967 0.56340 0.58624 0.60597 0.66623 Eigenvalues --- 0.81745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.74593480D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13552 -1.04096 -0.28630 0.19174 Iteration 1 RMS(Cart)= 0.01474331 RMS(Int)= 0.00031528 Iteration 2 RMS(Cart)= 0.00036452 RMS(Int)= 0.00013356 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64919 -0.00004 0.00202 0.00023 0.00223 2.65142 R2 2.63783 0.00021 -0.00241 0.00006 -0.00233 2.63549 R3 2.05857 0.00004 -0.00012 0.00021 0.00010 2.05867 R4 2.66132 0.00015 -0.00138 -0.00008 -0.00142 2.65990 R5 2.83069 0.00072 -0.00198 0.00144 -0.00053 2.83016 R6 2.65248 -0.00007 0.00151 -0.00095 0.00054 2.65302 R7 2.80935 -0.00090 0.00129 -0.00042 0.00093 2.81029 R8 2.63734 0.00016 -0.00202 0.00002 -0.00199 2.63535 R9 2.05636 0.00003 -0.00029 0.00001 -0.00027 2.05609 R10 2.64471 0.00020 0.00102 0.00105 0.00211 2.64682 R11 2.05829 0.00002 0.00018 0.00001 0.00020 2.05849 R12 2.05685 0.00002 0.00024 0.00009 0.00032 2.05718 R13 2.09091 -0.00048 0.00183 -0.00010 0.00173 2.09264 R14 2.08984 -0.00028 -0.00034 -0.00008 -0.00042 2.08942 R15 3.46400 0.00090 -0.00368 -0.00145 -0.00513 3.45887 R16 2.09500 0.00059 0.00054 0.00053 0.00107 2.09607 R17 2.09821 0.00004 0.00014 0.00018 0.00032 2.09853 R18 2.71252 -0.00074 -0.00083 -0.00027 -0.00117 2.71135 R19 2.75313 0.00053 -0.00499 0.00117 -0.00383 2.74931 R20 3.18057 -0.00210 -0.00321 -0.00055 -0.00384 3.17674 A1 2.09847 0.00002 0.00099 0.00008 0.00103 2.09950 A2 2.09372 0.00004 -0.00208 0.00012 -0.00194 2.09178 A3 2.09099 -0.00006 0.00109 -0.00021 0.00091 2.09190 A4 2.08927 0.00008 -0.00180 -0.00001 -0.00176 2.08751 A5 2.09535 0.00003 -0.00198 -0.00207 -0.00386 2.09149 A6 2.09838 -0.00011 0.00386 0.00206 0.00568 2.10407 A7 2.09037 -0.00007 0.00109 0.00016 0.00125 2.09162 A8 2.07629 0.00016 -0.00118 0.00120 -0.00016 2.07613 A9 2.11591 -0.00009 -0.00007 -0.00126 -0.00117 2.11474 A10 2.09536 0.00009 -0.00023 0.00032 0.00005 2.09541 A11 2.09447 -0.00004 -0.00102 -0.00047 -0.00146 2.09300 A12 2.09334 -0.00005 0.00125 0.00015 0.00142 2.09476 A13 2.09804 -0.00004 -0.00022 -0.00018 -0.00038 2.09766 A14 2.09295 -0.00005 0.00174 -0.00017 0.00156 2.09451 A15 2.09216 0.00009 -0.00152 0.00035 -0.00118 2.09098 A16 2.09466 -0.00008 0.00017 -0.00034 -0.00016 2.09451 A17 2.09481 -0.00003 0.00165 -0.00011 0.00153 2.09634 A18 2.09369 0.00011 -0.00182 0.00045 -0.00138 2.09231 A19 1.94527 0.00027 -0.00013 -0.00065 -0.00089 1.94439 A20 1.95740 0.00035 0.00147 0.00105 0.00269 1.96008 A21 1.89962 -0.00055 0.00049 -0.00185 -0.00129 1.89834 A22 1.85034 0.00005 -0.00811 0.00039 -0.00764 1.84270 A23 1.90176 -0.00020 -0.00003 -0.00085 -0.00093 1.90083 A24 1.90831 0.00008 0.00615 0.00197 0.00809 1.91640 A25 1.97058 -0.00018 -0.00165 -0.00175 -0.00325 1.96733 A26 1.93636 -0.00007 -0.00036 -0.00110 -0.00138 1.93499 A27 2.00595 -0.00045 0.00173 0.00300 0.00417 2.01012 A28 1.90691 -0.00001 0.00474 -0.00057 0.00415 1.91106 A29 1.79663 0.00041 -0.00011 0.00191 0.00193 1.79856 A30 1.83757 0.00038 -0.00426 -0.00136 -0.00537 1.83219 A31 1.87836 -0.00117 0.00236 -0.00065 0.00189 1.88025 A32 1.72660 0.00023 -0.00897 -0.00187 -0.01122 1.71538 A33 1.94895 0.00049 0.01011 0.00080 0.01084 1.95980 A34 2.15037 0.00055 0.00692 0.00064 0.00677 2.15714 D1 -0.02057 0.00008 0.00075 0.00150 0.00227 -0.01830 D2 3.10078 0.00013 0.00583 0.00023 0.00606 3.10685 D3 3.11860 0.00004 0.00112 0.00114 0.00227 3.12087 D4 -0.04323 0.00008 0.00620 -0.00013 0.00606 -0.03717 D5 0.00975 0.00000 0.00086 0.00000 0.00085 0.01060 D6 -3.13920 -0.00002 0.00038 -0.00031 0.00005 -3.13915 D7 -3.12942 0.00005 0.00050 0.00035 0.00085 -3.12857 D8 0.00481 0.00002 0.00001 0.00004 0.00005 0.00486 D9 0.01537 -0.00011 -0.00278 -0.00188 -0.00469 0.01068 D10 -3.08925 -0.00025 0.00251 -0.00473 -0.00232 -3.09157 D11 -3.10595 -0.00015 -0.00776 -0.00056 -0.00840 -3.11435 D12 0.07261 -0.00030 -0.00247 -0.00341 -0.00602 0.06659 D13 0.37370 -0.00003 0.02119 0.01559 0.03679 0.41048 D14 -1.77364 0.00017 0.01645 0.01845 0.03477 -1.73887 D15 2.42756 0.00005 0.02107 0.01895 0.03990 2.46746 D16 -2.78824 0.00001 0.02619 0.01429 0.04053 -2.74771 D17 1.34761 0.00022 0.02146 0.01715 0.03851 1.38612 D18 -0.73438 0.00009 0.02608 0.01765 0.04364 -0.69073 D19 0.00060 0.00005 0.00322 0.00077 0.00401 0.00461 D20 -3.13350 0.00000 0.00218 0.00077 0.00295 -3.13054 D21 3.10436 0.00020 -0.00222 0.00375 0.00160 3.10596 D22 -0.02974 0.00015 -0.00326 0.00375 0.00055 -0.02919 D23 -1.29009 0.00038 0.00160 0.00278 0.00439 -1.28570 D24 2.92155 -0.00011 0.01078 0.00202 0.01290 2.93445 D25 0.80779 -0.00006 0.00175 0.00012 0.00185 0.80964 D26 1.88903 0.00023 0.00695 -0.00015 0.00675 1.89578 D27 -0.18251 -0.00026 0.01613 -0.00092 0.01526 -0.16725 D28 -2.29627 -0.00021 0.00710 -0.00281 0.00420 -2.29206 D29 -0.01152 0.00003 -0.00165 0.00073 -0.00091 -0.01243 D30 3.13837 -0.00001 -0.00194 0.00062 -0.00132 3.13705 D31 3.12258 0.00008 -0.00062 0.00072 0.00014 3.12272 D32 -0.01071 0.00004 -0.00091 0.00061 -0.00028 -0.01099 D33 0.00638 -0.00006 -0.00040 -0.00112 -0.00153 0.00485 D34 -3.12786 -0.00003 0.00008 -0.00081 -0.00074 -3.12861 D35 3.13968 -0.00002 -0.00010 -0.00102 -0.00110 3.13858 D36 0.00544 0.00000 0.00038 -0.00070 -0.00032 0.00512 D37 1.05741 0.00009 -0.00603 -0.00869 -0.01457 1.04284 D38 -0.97125 -0.00016 -0.01403 -0.00855 -0.02227 -0.99352 D39 -3.10119 -0.00004 -0.00587 -0.01113 -0.01701 -3.11820 D40 1.15333 -0.00029 -0.01387 -0.01099 -0.02471 1.12862 D41 -1.08615 -0.00004 -0.01216 -0.01005 -0.02222 -1.10837 D42 -3.11481 -0.00029 -0.02016 -0.00991 -0.02992 3.13846 D43 0.37058 -0.00014 -0.04480 -0.02938 -0.07428 0.29630 D44 2.52040 -0.00033 -0.04595 -0.02849 -0.07454 2.44586 D45 -1.76557 -0.00004 -0.04230 -0.02886 -0.07122 -1.83678 D46 0.41103 0.00013 0.03671 0.02401 0.06078 0.47180 D47 -1.56274 0.00116 0.03504 0.02540 0.06064 -1.50210 Item Value Threshold Converged? Maximum Force 0.002096 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.073669 0.001800 NO RMS Displacement 0.014738 0.001200 NO Predicted change in Energy=-6.558121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206110 0.173633 -0.052451 2 6 0 -0.994298 -0.552701 -0.060769 3 6 0 -0.960054 -1.954014 0.067198 4 6 0 0.271226 -2.612143 0.214845 5 6 0 1.456855 -1.878344 0.240145 6 6 0 1.425636 -0.484728 0.103584 7 1 0 0.185549 1.256406 -0.170666 8 1 0 0.299966 -3.696180 0.303511 9 1 0 2.411426 -2.389474 0.359003 10 1 0 2.355069 0.081980 0.111883 11 6 0 -2.235413 -2.715184 -0.008040 12 1 0 -2.837214 -2.587470 0.912726 13 6 0 -2.300872 0.168835 -0.184158 14 1 0 -2.197310 1.163526 -0.663925 15 1 0 -2.783974 0.284881 0.808991 16 1 0 -2.069182 -3.803937 -0.105511 17 16 0 -3.201852 -2.105050 -1.437704 18 8 0 -2.401961 -2.314028 -2.634847 19 8 0 -3.283726 -0.483886 -1.000587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403072 0.000000 3 C 2.429226 1.407560 0.000000 4 C 2.799328 2.432861 1.403917 0.000000 5 C 2.420865 2.802861 2.424270 1.394567 0.000000 6 C 1.394644 2.426461 2.802078 2.423001 1.400639 7 H 1.089401 2.162634 3.416984 3.888654 3.407586 8 H 3.887283 3.418958 2.163016 1.088037 2.155674 9 H 3.406205 3.892158 3.411986 2.156576 1.089305 10 H 2.157181 3.413340 3.890669 3.407536 2.160118 11 C 3.782628 2.493889 1.487139 2.518637 3.794040 12 H 4.221028 2.912785 2.154046 3.185913 4.403890 13 C 2.510444 1.497657 2.523383 3.809033 4.300173 14 H 2.670247 2.180934 3.432841 4.595822 4.839756 15 H 3.113689 2.158927 2.981542 4.252058 4.794555 16 H 4.582667 3.424604 2.163841 2.645848 4.032409 17 S 4.327301 3.029692 2.704293 3.879475 4.956826 18 O 4.433877 3.421939 3.083789 3.918616 4.831756 19 O 3.675629 2.475777 2.949728 4.317920 5.094805 6 7 8 9 10 6 C 0.000000 7 H 2.155128 0.000000 8 H 3.408889 4.976549 0.000000 9 H 2.159879 4.304360 2.483711 0.000000 10 H 1.088610 2.483129 4.305190 2.484417 0.000000 11 C 4.288435 4.654141 2.736341 4.672678 5.376898 12 H 4.821631 5.008614 3.382644 5.281480 5.892972 13 C 3.794312 2.713905 4.684071 5.389408 4.666152 14 H 4.053585 2.435148 5.548789 5.908522 4.742971 15 H 4.337132 3.274394 5.061130 5.860618 5.190077 16 H 4.824378 5.540318 2.406611 4.721475 5.892504 17 S 5.139519 4.937536 4.222115 5.900673 6.169578 18 O 5.049341 5.051277 4.224300 5.668997 5.992889 19 O 4.837074 3.969037 4.986217 6.157475 5.775275 11 12 13 14 15 11 C 0.000000 12 H 1.107377 0.000000 13 C 2.890134 3.014637 0.000000 14 H 3.933959 4.118893 1.109194 0.000000 15 H 3.157348 2.874716 1.110495 1.812643 0.000000 16 H 1.105674 1.762518 3.980299 5.000393 4.250373 17 S 1.830357 2.426975 2.748399 3.505913 3.306665 18 O 2.662477 3.584619 3.490087 4.002474 4.331314 19 O 2.657594 2.878404 1.434783 2.001900 2.028627 16 17 18 19 16 H 0.000000 17 S 2.438010 0.000000 18 O 2.954338 1.454871 0.000000 19 O 3.646782 1.681056 2.607247 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 1.870424 1.292899 -0.292651 2 6 0 0.651626 0.813068 0.210245 3 6 0 0.514092 -0.554929 0.511732 4 6 0 1.598940 -1.425107 0.319700 5 6 0 2.811417 -0.933850 -0.163398 6 6 0 2.947451 0.425389 -0.472840 7 1 0 1.975143 2.347341 -0.545595 8 1 0 1.490889 -2.484580 0.542557 9 1 0 3.653910 -1.609026 -0.308066 10 1 0 3.892458 0.801284 -0.861088 11 6 0 -0.803151 -1.059415 0.982845 12 1 0 -1.004872 -0.749346 2.026613 13 6 0 -0.483994 1.761618 0.441754 14 1 0 -0.409087 2.678821 -0.177471 15 1 0 -0.552198 2.042820 1.513889 16 1 0 -0.852617 -2.163977 0.986368 17 16 0 -2.114358 -0.383463 -0.100681 18 8 0 -1.842626 -0.831967 -1.457757 19 8 0 -1.782964 1.251221 0.108929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9585269 0.7878040 0.6583785 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 344.3329208882 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 0.000646 -0.000539 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.768711510530E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9978 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 -0.001081126 0.000275727 0.000231763 2 6 0.001650054 -0.000144269 0.000095811 3 6 -0.001754564 -0.000610175 -0.001334172 4 6 -0.000412595 -0.000147858 0.000198049 5 6 0.000619931 0.000593954 0.000020604 6 6 0.000770504 -0.000651368 0.000116900 7 1 0.000143967 0.000060770 0.000012743 8 1 0.000110193 -0.000137500 0.000009049 9 1 -0.000103033 -0.000096275 -0.000051360 10 1 -0.000138538 0.000078592 0.000011374 11 6 0.002289643 -0.001787754 0.003222677 12 1 0.000107477 0.000581947 -0.000758715 13 6 -0.001454482 -0.000025126 -0.001059511 14 1 0.000296550 0.000459300 0.000125338 15 1 0.000176199 0.000443682 0.000072626 16 1 -0.000115821 0.000337954 -0.000576120 17 16 -0.002739548 0.003472149 0.000823379 18 8 0.001927860 -0.000460816 -0.001445579 19 8 -0.000292671 -0.002242936 0.000285147 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472149 RMS 0.001082862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002315631 RMS 0.000469136 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.20D-04 DEPred=-6.56D-05 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 2.4000D+00 5.7783D-01 Trust test= 1.83D+00 RLast= 1.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.01427 0.01531 0.01762 0.01850 Eigenvalues --- 0.01959 0.02024 0.02047 0.02219 0.02406 Eigenvalues --- 0.03529 0.04724 0.05985 0.07595 0.08640 Eigenvalues --- 0.09254 0.10127 0.11068 0.11713 0.12516 Eigenvalues --- 0.15610 0.15999 0.16004 0.16079 0.16315 Eigenvalues --- 0.21568 0.22001 0.22460 0.23143 0.24624 Eigenvalues --- 0.25437 0.28020 0.32885 0.33919 0.34264 Eigenvalues --- 0.34618 0.34812 0.34957 0.34967 0.35302 Eigenvalues --- 0.36001 0.36359 0.37444 0.40362 0.45095 Eigenvalues --- 0.52982 0.55765 0.57976 0.60722 0.66207 Eigenvalues --- 0.92400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.51589735D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.95294 -5.12471 1.32930 1.29295 -0.45049 Iteration 1 RMS(Cart)= 0.02740783 RMS(Int)= 0.00096647 Iteration 2 RMS(Cart)= 0.00112095 RMS(Int)= 0.00031465 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00031465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65142 -0.00025 0.00073 -0.00022 0.00045 2.65187 R2 2.63549 0.00071 -0.00146 0.00133 -0.00010 2.63539 R3 2.05867 0.00006 0.00045 -0.00015 0.00030 2.05897 R4 2.65990 0.00041 -0.00075 0.00041 -0.00041 2.65949 R5 2.83016 0.00119 0.00403 0.00023 0.00411 2.83427 R6 2.65302 0.00024 -0.00092 0.00305 0.00209 2.65511 R7 2.81029 -0.00123 -0.00134 -0.00008 -0.00124 2.80905 R8 2.63535 0.00057 -0.00137 0.00113 -0.00018 2.63517 R9 2.05609 0.00014 0.00002 0.00042 0.00045 2.05654 R10 2.64682 -0.00027 0.00091 -0.00107 -0.00007 2.64676 R11 2.05849 -0.00005 -0.00022 0.00006 -0.00016 2.05833 R12 2.05718 -0.00008 -0.00008 -0.00008 -0.00016 2.05701 R13 2.09264 -0.00062 -0.00046 0.00023 -0.00023 2.09241 R14 2.08942 -0.00030 -0.00092 -0.00107 -0.00199 2.08743 R15 3.45887 0.00155 -0.00327 0.00360 0.00058 3.45946 R16 2.09607 0.00039 0.00310 -0.00118 0.00192 2.09799 R17 2.09853 0.00003 0.00086 -0.00050 0.00037 2.09890 R18 2.71135 -0.00007 -0.00123 -0.00187 -0.00336 2.70799 R19 2.74931 0.00232 0.00144 0.00042 0.00186 2.75116 R20 3.17674 -0.00186 -0.00658 -0.00168 -0.00836 3.16838 A1 2.09950 0.00002 0.00118 0.00045 0.00149 2.10100 A2 2.09178 0.00014 -0.00078 0.00023 -0.00048 2.09130 A3 2.09190 -0.00016 -0.00040 -0.00068 -0.00101 2.09089 A4 2.08751 0.00017 -0.00102 -0.00002 -0.00091 2.08660 A5 2.09149 -0.00008 -0.00607 -0.00217 -0.00772 2.08377 A6 2.10407 -0.00009 0.00711 0.00221 0.00866 2.11273 A7 2.09162 -0.00024 0.00002 -0.00060 -0.00057 2.09106 A8 2.07613 0.00036 0.00344 0.00019 0.00328 2.07941 A9 2.11474 -0.00012 -0.00327 0.00037 -0.00253 2.11222 A10 2.09541 0.00011 0.00109 0.00008 0.00108 2.09649 A11 2.09300 0.00005 -0.00166 0.00092 -0.00069 2.09231 A12 2.09476 -0.00016 0.00057 -0.00100 -0.00039 2.09437 A13 2.09766 -0.00003 -0.00055 -0.00030 -0.00082 2.09685 A14 2.09451 -0.00012 0.00055 -0.00004 0.00050 2.09501 A15 2.09098 0.00015 0.00000 0.00034 0.00032 2.09131 A16 2.09451 -0.00003 -0.00064 0.00040 -0.00023 2.09428 A17 2.09634 -0.00013 0.00060 -0.00042 0.00017 2.09651 A18 2.09231 0.00015 0.00004 0.00002 0.00006 2.09237 A19 1.94439 0.00030 0.00023 -0.00142 -0.00133 1.94306 A20 1.96008 0.00029 0.00641 -0.00011 0.00636 1.96645 A21 1.89834 -0.00067 -0.00809 -0.00047 -0.00871 1.88963 A22 1.84270 0.00033 -0.00143 0.00266 0.00111 1.84381 A23 1.90083 -0.00032 -0.00458 -0.00015 -0.00481 1.89602 A24 1.91640 0.00009 0.00774 -0.00046 0.00750 1.92390 A25 1.96733 -0.00016 -0.00709 -0.00042 -0.00734 1.95999 A26 1.93499 0.00003 -0.00368 0.00114 -0.00213 1.93286 A27 2.01012 -0.00034 0.00606 0.00252 0.00717 2.01729 A28 1.91106 -0.00021 0.00013 0.00003 0.00002 1.91108 A29 1.79856 0.00041 0.00926 -0.00119 0.00871 1.80726 A30 1.83219 0.00032 -0.00374 -0.00239 -0.00588 1.82632 A31 1.88025 -0.00115 -0.00493 0.00003 -0.00471 1.87554 A32 1.71538 0.00066 -0.01116 -0.00153 -0.01378 1.70160 A33 1.95980 0.00012 0.01142 0.00003 0.01158 1.97137 A34 2.15714 0.00007 0.00407 0.00055 0.00268 2.15982 D1 -0.01830 0.00011 0.00565 0.00003 0.00560 -0.01270 D2 3.10685 0.00015 0.00659 0.00115 0.00788 3.11473 D3 3.12087 0.00004 0.00518 0.00001 0.00512 3.12599 D4 -0.03717 0.00008 0.00612 0.00113 0.00740 -0.02977 D5 0.01060 -0.00001 0.00044 0.00010 0.00060 0.01120 D6 -3.13915 -0.00003 0.00002 0.00032 0.00037 -3.13879 D7 -3.12857 0.00006 0.00091 0.00012 0.00108 -3.12749 D8 0.00486 0.00004 0.00048 0.00034 0.00085 0.00571 D9 0.01068 -0.00014 -0.00810 -0.00005 -0.00809 0.00259 D10 -3.09157 -0.00032 -0.01530 0.00129 -0.01390 -3.10547 D11 -3.11435 -0.00018 -0.00906 -0.00113 -0.01025 -3.12460 D12 0.06659 -0.00035 -0.01625 0.00020 -0.01606 0.05053 D13 0.41048 -0.00017 0.05428 0.01051 0.06506 0.47555 D14 -1.73887 0.00020 0.06208 0.00993 0.07191 -1.66697 D15 2.46746 0.00000 0.06549 0.01044 0.07620 2.54366 D16 -2.74771 -0.00014 0.05526 0.01163 0.06728 -2.68043 D17 1.38612 0.00024 0.06306 0.01104 0.07412 1.46024 D18 -0.69073 0.00004 0.06648 0.01155 0.07841 -0.61232 D19 0.00461 0.00006 0.00448 -0.00007 0.00441 0.00902 D20 -3.13054 0.00000 0.00359 0.00047 0.00406 -3.12648 D21 3.10596 0.00025 0.01198 -0.00144 0.01047 3.11643 D22 -0.02919 0.00019 0.01109 -0.00090 0.01012 -0.01907 D23 -1.28570 0.00038 0.01568 -0.00251 0.01315 -1.27255 D24 2.93445 -0.00042 0.01342 -0.00485 0.00839 2.94284 D25 0.80964 -0.00026 0.00496 -0.00388 0.00082 0.81046 D26 1.89578 0.00021 0.00827 -0.00113 0.00722 1.90300 D27 -0.16725 -0.00060 0.00601 -0.00348 0.00246 -0.16479 D28 -2.29206 -0.00043 -0.00245 -0.00250 -0.00511 -2.29717 D29 -0.01243 0.00004 0.00166 0.00020 0.00182 -0.01061 D30 3.13705 0.00000 0.00054 0.00070 0.00123 3.13828 D31 3.12272 0.00011 0.00255 -0.00033 0.00216 3.12488 D32 -0.01099 0.00006 0.00143 0.00016 0.00158 -0.00942 D33 0.00485 -0.00007 -0.00412 -0.00021 -0.00434 0.00051 D34 -3.12861 -0.00005 -0.00371 -0.00043 -0.00410 -3.13271 D35 3.13858 -0.00003 -0.00301 -0.00071 -0.00375 3.13483 D36 0.00512 0.00000 -0.00259 -0.00093 -0.00352 0.00161 D37 1.04284 -0.00004 -0.02635 -0.00446 -0.03078 1.01206 D38 -0.99352 -0.00009 -0.03243 -0.00384 -0.03611 -1.02963 D39 -3.11820 -0.00028 -0.03390 -0.00657 -0.04051 3.12447 D40 1.12862 -0.00033 -0.03998 -0.00595 -0.04584 1.08278 D41 -1.10837 -0.00002 -0.03400 -0.00372 -0.03778 -1.14615 D42 3.13846 -0.00007 -0.04008 -0.00310 -0.04311 3.09535 D43 0.29630 -0.00009 -0.10870 -0.02168 -0.13021 0.16609 D44 2.44586 -0.00020 -0.10744 -0.02159 -0.12889 2.31697 D45 -1.83678 -0.00015 -0.10510 -0.02294 -0.12763 -1.96442 D46 0.47180 0.00001 0.08904 0.01671 0.10567 0.57747 D47 -1.50210 0.00094 0.09666 0.01745 0.11426 -1.38784 Item Value Threshold Converged? Maximum Force 0.002316 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.130495 0.001800 NO RMS Displacement 0.027365 0.001200 NO Predicted change in Energy=-2.945248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200032 0.170109 -0.042690 2 6 0 -0.999024 -0.558690 -0.062508 3 6 0 -0.961630 -1.960147 0.060481 4 6 0 0.272553 -2.615923 0.204853 5 6 0 1.456504 -1.879875 0.237096 6 6 0 1.421173 -0.485233 0.112946 7 1 0 0.177251 1.253909 -0.152221 8 1 0 0.303893 -3.700724 0.285875 9 1 0 2.412282 -2.389429 0.352179 10 1 0 2.348542 0.084479 0.130349 11 6 0 -2.233174 -2.727018 -0.008224 12 1 0 -2.834281 -2.593419 0.912012 13 6 0 -2.302177 0.171653 -0.196234 14 1 0 -2.190863 1.137096 -0.732980 15 1 0 -2.756100 0.352260 0.801244 16 1 0 -2.069399 -3.815430 -0.101607 17 16 0 -3.200460 -2.107760 -1.433781 18 8 0 -2.378931 -2.273569 -2.624203 19 8 0 -3.320210 -0.510166 -0.939359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403309 0.000000 3 C 2.428599 1.407340 0.000000 4 C 2.797948 2.433229 1.405025 0.000000 5 C 2.420628 2.804445 2.425904 1.394470 0.000000 6 C 1.394590 2.427661 2.802834 2.422316 1.400603 7 H 1.089559 2.162680 3.416496 3.887439 3.407148 8 H 3.886140 3.419260 2.163783 1.088273 2.155546 9 H 3.406054 3.893659 3.413598 2.156721 1.089220 10 H 2.157167 3.414243 3.891351 3.406971 2.160050 11 C 3.783520 2.495539 1.486484 2.517223 3.793620 12 H 4.213739 2.908260 2.152431 3.186377 4.401760 13 C 2.506916 1.499830 2.531312 3.815847 4.303978 14 H 2.669821 2.178463 3.425421 4.586186 4.831817 15 H 3.079630 2.159447 3.019284 4.282351 4.800700 16 H 4.586753 3.428350 2.166910 2.649051 4.036469 17 S 4.322866 3.020981 2.695732 3.873651 4.952886 18 O 4.391677 3.377460 3.051968 3.892446 4.801311 19 O 3.695793 2.481758 2.943641 4.318724 5.106578 6 7 8 9 10 6 C 0.000000 7 H 2.154593 0.000000 8 H 3.408460 4.975575 0.000000 9 H 2.159975 4.303916 2.483786 0.000000 10 H 1.088525 2.482320 4.304943 2.484651 0.000000 11 C 4.288885 4.656035 2.733369 4.671629 5.377344 12 H 4.815791 5.000384 3.386194 5.280288 5.885897 13 C 3.793472 2.705694 4.692476 5.393146 4.662986 14 H 4.048993 2.441084 5.537723 5.899398 4.739149 15 H 4.315641 3.213505 5.104492 5.867767 5.155499 16 H 4.829114 5.545105 2.407450 4.724920 5.897567 17 S 5.136580 4.934789 4.216070 5.896768 6.167969 18 O 5.013075 5.008778 4.207478 5.641631 5.957931 19 O 4.856818 3.995470 4.981463 6.169372 5.799363 11 12 13 14 15 11 C 0.000000 12 H 1.107255 0.000000 13 C 2.905581 3.026048 0.000000 14 H 3.931722 4.127557 1.110210 0.000000 15 H 3.226552 2.948797 1.110688 1.813644 0.000000 16 H 1.104619 1.762322 3.994993 4.994086 4.319298 17 S 1.830665 2.423365 2.744842 3.469798 3.353280 18 O 2.658986 3.579730 3.446743 3.904450 4.332543 19 O 2.638767 2.829071 1.433004 2.007857 2.022794 16 17 18 19 16 H 0.000000 17 S 2.443383 0.000000 18 O 2.972648 1.455854 0.000000 19 O 3.631958 1.676633 2.614249 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 1.864094 1.297428 -0.283112 2 6 0 0.641612 0.811312 0.205260 3 6 0 0.508795 -0.557282 0.505121 4 6 0 1.599470 -1.422686 0.316444 5 6 0 2.813545 -0.925610 -0.156298 6 6 0 2.946824 0.435831 -0.456971 7 1 0 1.967325 2.353498 -0.530496 8 1 0 1.493817 -2.483632 0.534546 9 1 0 3.659098 -1.597206 -0.299119 10 1 0 3.893960 0.817883 -0.833608 11 6 0 -0.803688 -1.070719 0.977777 12 1 0 -1.009770 -0.752264 2.018032 13 6 0 -0.497628 1.763668 0.416544 14 1 0 -0.440881 2.644408 -0.256986 15 1 0 -0.533377 2.106203 1.472489 16 1 0 -0.849944 -2.174307 0.989427 17 16 0 -2.110496 -0.393775 -0.110955 18 8 0 -1.802340 -0.807240 -1.472423 19 8 0 -1.803966 1.231510 0.163973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9634351 0.7900513 0.6605397 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 344.5445588261 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002277 0.001533 -0.001956 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.770687383503E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9978 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 -0.000788988 0.000410444 0.000098758 2 6 0.000778853 -0.000029955 -0.000063379 3 6 -0.000473147 -0.000881871 -0.000520632 4 6 -0.000854142 0.000117335 0.000186275 5 6 0.000356980 0.000472691 0.000004970 6 6 0.000592044 -0.000540602 0.000093938 7 1 0.000158936 0.000005059 0.000003049 8 1 0.000054848 0.000004997 0.000023602 9 1 -0.000109190 -0.000103916 -0.000021759 10 1 -0.000122408 0.000106852 -0.000009968 11 6 0.001641311 -0.001390775 0.002700602 12 1 0.000078113 0.000358441 -0.000361900 13 6 0.000448183 0.000404499 -0.000242547 14 1 0.000064145 0.000092459 0.000202142 15 1 -0.000039405 0.000318297 -0.000036623 16 1 0.000116790 0.000312293 -0.000774247 17 16 -0.002380732 0.001753486 0.000671931 18 8 0.001281331 -0.000009075 -0.001384680 19 8 -0.000803523 -0.001400660 -0.000569534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700602 RMS 0.000769002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001856307 RMS 0.000349245 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 Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.98D-04 DEPred=-2.95D-05 R= 6.71D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 2.4000D+00 1.0272D+00 Trust test= 6.71D+00 RLast= 3.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.01455 0.01533 0.01775 0.01893 Eigenvalues --- 0.01959 0.02023 0.02045 0.02227 0.02406 Eigenvalues --- 0.03708 0.04759 0.05903 0.07138 0.08185 Eigenvalues --- 0.09202 0.10520 0.10780 0.11658 0.12575 Eigenvalues --- 0.14506 0.15967 0.15999 0.16021 0.16102 Eigenvalues --- 0.21605 0.21927 0.22002 0.22827 0.24675 Eigenvalues --- 0.24777 0.27329 0.32944 0.33985 0.34355 Eigenvalues --- 0.34739 0.34812 0.34961 0.34969 0.35488 Eigenvalues --- 0.35925 0.36408 0.37628 0.39780 0.45352 Eigenvalues --- 0.52897 0.53480 0.57280 0.60437 0.66547 Eigenvalues --- 0.76620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.34079116D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.11523 -1.99500 0.83426 0.39238 -0.34687 Iteration 1 RMS(Cart)= 0.02602388 RMS(Int)= 0.00090235 Iteration 2 RMS(Cart)= 0.00096445 RMS(Int)= 0.00040864 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00040864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65187 -0.00011 -0.00043 0.00038 -0.00012 2.65175 R2 2.63539 0.00047 0.00147 -0.00063 0.00088 2.63628 R3 2.05897 0.00000 0.00028 -0.00022 0.00006 2.05903 R4 2.65949 0.00043 0.00028 0.00089 0.00116 2.66064 R5 2.83427 0.00047 0.00401 -0.00038 0.00343 2.83769 R6 2.65511 -0.00054 0.00165 -0.00386 -0.00224 2.65287 R7 2.80905 -0.00075 -0.00113 -0.00023 -0.00105 2.80799 R8 2.63517 0.00037 0.00119 -0.00068 0.00058 2.63575 R9 2.05654 0.00000 0.00058 -0.00061 -0.00003 2.05651 R10 2.64676 -0.00019 -0.00031 -0.00076 -0.00096 2.64580 R11 2.05833 -0.00005 -0.00015 -0.00016 -0.00031 2.05802 R12 2.05701 -0.00005 -0.00019 -0.00006 -0.00024 2.05677 R13 2.09241 -0.00030 -0.00050 0.00000 -0.00050 2.09191 R14 2.08743 -0.00022 -0.00153 -0.00070 -0.00223 2.08520 R15 3.45946 0.00168 0.00189 0.00213 0.00434 3.46380 R16 2.09799 -0.00001 0.00048 0.00018 0.00066 2.09865 R17 2.09890 0.00003 0.00005 0.00031 0.00036 2.09926 R18 2.70799 0.00096 -0.00257 0.00370 0.00074 2.70873 R19 2.75116 0.00186 0.00388 0.00017 0.00405 2.75522 R20 3.16838 -0.00092 -0.00450 -0.00110 -0.00578 3.16259 A1 2.10100 -0.00012 0.00069 -0.00022 0.00030 2.10130 A2 2.09130 0.00022 0.00068 0.00080 0.00156 2.09286 A3 2.09089 -0.00010 -0.00138 -0.00057 -0.00187 2.08902 A4 2.08660 0.00014 0.00014 -0.00024 0.00011 2.08671 A5 2.08377 -0.00017 -0.00617 -0.00248 -0.00797 2.07580 A6 2.11273 0.00003 0.00600 0.00275 0.00787 2.12060 A7 2.09106 -0.00012 -0.00085 -0.00017 -0.00105 2.09001 A8 2.07941 0.00026 0.00287 0.00181 0.00427 2.08368 A9 2.11222 -0.00014 -0.00179 -0.00166 -0.00305 2.10916 A10 2.09649 0.00013 0.00083 0.00077 0.00151 2.09800 A11 2.09231 -0.00001 0.00018 -0.00069 -0.00046 2.09185 A12 2.09437 -0.00012 -0.00102 -0.00007 -0.00105 2.09332 A13 2.09685 0.00004 -0.00064 0.00031 -0.00027 2.09657 A14 2.09501 -0.00017 -0.00041 -0.00067 -0.00111 2.09390 A15 2.09131 0.00013 0.00104 0.00037 0.00138 2.09269 A16 2.09428 -0.00007 -0.00015 -0.00046 -0.00059 2.09369 A17 2.09651 -0.00012 -0.00075 -0.00037 -0.00112 2.09539 A18 2.09237 0.00020 0.00089 0.00083 0.00172 2.09408 A19 1.94306 0.00011 -0.00257 -0.00026 -0.00298 1.94008 A20 1.96645 0.00005 0.00371 0.00041 0.00420 1.97065 A21 1.88963 -0.00023 -0.00625 0.00124 -0.00516 1.88447 A22 1.84381 0.00038 0.00492 0.00239 0.00727 1.85109 A23 1.89602 -0.00026 -0.00334 -0.00226 -0.00571 1.89031 A24 1.92390 -0.00005 0.00378 -0.00169 0.00222 1.92612 A25 1.95999 -0.00001 -0.00479 -0.00066 -0.00514 1.95485 A26 1.93286 0.00008 -0.00097 0.00000 -0.00046 1.93240 A27 2.01729 -0.00002 0.00627 0.00126 0.00561 2.02290 A28 1.91108 -0.00020 -0.00209 -0.00010 -0.00234 1.90875 A29 1.80726 0.00016 0.00593 0.00233 0.00906 1.81633 A30 1.82632 -0.00001 -0.00419 -0.00288 -0.00666 1.81966 A31 1.87554 -0.00035 -0.00284 0.00061 -0.00208 1.87345 A32 1.70160 0.00041 -0.00788 -0.00130 -0.01054 1.69106 A33 1.97137 -0.00029 0.00298 -0.00162 0.00157 1.97294 A34 2.15982 -0.00017 -0.00189 0.00053 -0.00395 2.15587 D1 -0.01270 0.00006 0.00391 -0.00145 0.00238 -0.01031 D2 3.11473 0.00009 0.00276 0.00094 0.00378 3.11851 D3 3.12599 0.00001 0.00320 -0.00105 0.00210 3.12808 D4 -0.02977 0.00005 0.00205 0.00135 0.00349 -0.02628 D5 0.01120 0.00000 0.00002 0.00008 0.00015 0.01135 D6 -3.13879 -0.00002 0.00003 0.00054 0.00059 -3.13820 D7 -3.12749 0.00005 0.00072 -0.00032 0.00043 -3.12706 D8 0.00571 0.00003 0.00072 0.00014 0.00087 0.00658 D9 0.00259 -0.00008 -0.00477 0.00174 -0.00299 -0.00040 D10 -3.10547 -0.00014 -0.01131 0.00222 -0.00900 -3.11446 D11 -3.12460 -0.00011 -0.00354 -0.00065 -0.00428 -3.12888 D12 0.05053 -0.00017 -0.01007 -0.00017 -0.01029 0.04024 D13 0.47555 -0.00012 0.04814 0.01055 0.05900 0.53455 D14 -1.66697 0.00009 0.05502 0.01115 0.06600 -1.60097 D15 2.54366 0.00007 0.05686 0.01405 0.07117 2.61482 D16 -2.68043 -0.00008 0.04695 0.01296 0.06036 -2.62007 D17 1.46024 0.00013 0.05382 0.01356 0.06735 1.52760 D18 -0.61232 0.00011 0.05566 0.01646 0.07252 -0.53980 D19 0.00902 0.00005 0.00174 -0.00067 0.00107 0.01010 D20 -3.12648 0.00000 0.00214 -0.00209 0.00007 -3.12641 D21 3.11643 0.00011 0.00852 -0.00109 0.00732 3.12375 D22 -0.01907 0.00007 0.00892 -0.00251 0.00632 -0.01275 D23 -1.27255 0.00008 0.00664 -0.00405 0.00256 -1.27000 D24 2.94284 -0.00052 -0.00022 -0.00719 -0.00750 2.93534 D25 0.81046 -0.00033 -0.00301 -0.00620 -0.00942 0.80104 D26 1.90300 0.00002 0.00001 -0.00359 -0.00356 1.89944 D27 -0.16479 -0.00058 -0.00686 -0.00674 -0.01362 -0.17841 D28 -2.29717 -0.00039 -0.00965 -0.00574 -0.01554 -2.31271 D29 -0.01061 0.00001 0.00222 -0.00071 0.00147 -0.00914 D30 3.13828 -0.00001 0.00217 -0.00102 0.00114 3.13942 D31 3.12488 0.00006 0.00182 0.00071 0.00248 3.12736 D32 -0.00942 0.00004 0.00177 0.00040 0.00215 -0.00727 D33 0.00051 -0.00003 -0.00311 0.00100 -0.00210 -0.00159 D34 -3.13271 -0.00001 -0.00310 0.00054 -0.00253 -3.13523 D35 3.13483 -0.00002 -0.00306 0.00130 -0.00178 3.13304 D36 0.00161 0.00000 -0.00306 0.00085 -0.00221 -0.00060 D37 1.01206 -0.00014 -0.02482 -0.00265 -0.02741 0.98465 D38 -1.02963 0.00011 -0.02393 -0.00052 -0.02412 -1.05375 D39 3.12447 -0.00030 -0.03366 -0.00355 -0.03731 3.08716 D40 1.08278 -0.00005 -0.03278 -0.00143 -0.03402 1.04876 D41 -1.14615 -0.00002 -0.02761 -0.00290 -0.03064 -1.17678 D42 3.09535 0.00023 -0.02673 -0.00078 -0.02734 3.06800 D43 0.16609 -0.00017 -0.09366 -0.02568 -0.11921 0.04688 D44 2.31697 -0.00008 -0.09164 -0.02405 -0.11559 2.20137 D45 -1.96442 -0.00024 -0.09323 -0.02434 -0.11717 -2.08158 D46 0.57747 -0.00009 0.07545 0.01703 0.09224 0.66971 D47 -1.38784 0.00018 0.08187 0.01753 0.09949 -1.28835 Item Value Threshold Converged? Maximum Force 0.001856 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.118170 0.001800 NO RMS Displacement 0.026017 0.001200 NO Predicted change in Energy=-5.705038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195082 0.166860 -0.037647 2 6 0 -1.001908 -0.564931 -0.065802 3 6 0 -0.961760 -1.967137 0.054756 4 6 0 0.273102 -2.618617 0.201218 5 6 0 1.455836 -1.880319 0.239519 6 6 0 1.417823 -0.485768 0.120986 7 1 0 0.171682 1.251080 -0.143133 8 1 0 0.307248 -3.703461 0.280296 9 1 0 2.411537 -2.389504 0.355306 10 1 0 2.342649 0.087568 0.145226 11 6 0 -2.228511 -2.741133 -0.010417 12 1 0 -2.825895 -2.608185 0.912015 13 6 0 -2.301698 0.173484 -0.208011 14 1 0 -2.186738 1.108907 -0.795469 15 1 0 -2.727735 0.414793 0.789141 16 1 0 -2.063436 -3.827295 -0.113287 17 16 0 -3.206071 -2.107837 -1.425713 18 8 0 -2.372364 -2.223664 -2.616207 19 8 0 -3.352862 -0.532717 -0.879546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403245 0.000000 3 C 2.429149 1.407952 0.000000 4 C 2.796789 2.431991 1.403838 0.000000 5 C 2.420179 2.804277 2.426199 1.394779 0.000000 6 C 1.395057 2.428221 2.803793 2.421956 1.400096 7 H 1.089590 2.163606 3.417714 3.886312 3.406044 8 H 3.884978 3.418193 2.162422 1.088258 2.155171 9 H 3.406183 3.893328 3.412895 2.156186 1.089055 10 H 2.156798 3.414140 3.892187 3.407287 2.160535 11 C 3.785627 2.498696 1.485926 2.513537 3.791818 12 H 4.210586 2.908254 2.149613 3.179485 4.394912 13 C 2.502594 1.501643 2.539043 3.820065 4.305514 14 H 2.671107 2.176688 3.418407 4.575876 4.824419 15 H 3.047607 2.160849 3.054764 4.307233 4.803321 16 H 4.589107 3.431052 2.168437 2.649383 4.037383 17 S 4.320742 3.014672 2.692307 3.874590 4.955617 18 O 4.353774 3.336781 3.031444 3.884889 4.788337 19 O 3.712965 2.488012 2.940723 4.320492 5.117804 6 7 8 9 10 6 C 0.000000 7 H 2.153896 0.000000 8 H 3.407683 4.974449 0.000000 9 H 2.160227 4.303399 2.481964 0.000000 10 H 1.088396 2.479921 4.304998 2.486919 0.000000 11 C 4.289486 4.660076 2.727757 4.667702 5.377851 12 H 4.810355 4.999273 3.378651 5.271474 5.879532 13 C 3.791792 2.698709 4.698483 5.394517 4.658553 14 H 4.046695 2.451102 5.525950 5.891290 4.737445 15 H 4.294543 3.158343 5.141018 5.870640 5.121572 16 H 4.831134 5.548562 2.406322 4.723580 5.899710 17 S 5.138461 4.933209 4.218992 5.899905 6.170571 18 O 4.987787 4.966096 4.214243 5.634101 5.932845 19 O 4.874701 4.018290 4.979483 6.180681 5.820117 11 12 13 14 15 11 C 0.000000 12 H 1.106989 0.000000 13 C 2.922224 3.044162 0.000000 14 H 3.929487 4.140145 1.110558 0.000000 15 H 3.293689 3.027066 1.110878 1.812584 0.000000 16 H 1.103440 1.766018 4.008987 4.984644 4.387594 17 S 1.832962 2.420714 2.739546 3.432738 3.390876 18 O 2.660566 3.577974 3.398635 3.802049 4.322515 19 O 2.626148 2.791944 1.433397 2.015403 2.018186 16 17 18 19 16 H 0.000000 17 S 2.446347 0.000000 18 O 2.988592 1.457998 0.000000 19 O 3.619947 1.673573 2.614702 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 1.857104 1.303045 -0.272445 2 6 0 0.633391 0.806340 0.201797 3 6 0 0.507006 -0.565021 0.494581 4 6 0 1.604219 -1.420887 0.309169 5 6 0 2.819288 -0.914364 -0.151754 6 6 0 2.947237 0.449262 -0.442305 7 1 0 1.957569 2.361030 -0.512823 8 1 0 1.504286 -2.483557 0.521422 9 1 0 3.668585 -1.581436 -0.292293 10 1 0 3.894752 0.840997 -0.807495 11 6 0 -0.800431 -1.093023 0.963412 12 1 0 -1.007904 -0.779286 2.004540 13 6 0 -0.509561 1.759746 0.400827 14 1 0 -0.472951 2.608370 -0.314601 15 1 0 -0.516419 2.153680 1.439489 16 1 0 -0.843677 -2.195615 0.962493 17 16 0 -2.109715 -0.402599 -0.117718 18 8 0 -1.775788 -0.764544 -1.490033 19 8 0 -1.821502 1.210395 0.222917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9710600 0.7903725 0.6617448 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 344.6846248546 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005166 0.000887 -0.001865 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.771672621677E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9978 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 -0.000511184 0.000152736 0.000057393 2 6 -0.000209878 0.000169823 -0.000168855 3 6 -0.000583857 0.000002731 -0.000094634 4 6 0.000033849 -0.000302123 0.000302511 5 6 0.000400061 0.000394917 -0.000007616 6 6 0.000349728 -0.000408997 0.000075890 7 1 0.000028612 -0.000037751 0.000001666 8 1 0.000097061 -0.000091347 0.000012953 9 1 -0.000001667 -0.000042180 0.000009027 10 1 -0.000026513 0.000029421 -0.000021219 11 6 0.000673833 -0.000340394 0.001316020 12 1 -0.000003538 -0.000129239 -0.000024651 13 6 0.001025360 0.000191103 0.000024809 14 1 -0.000116921 -0.000211607 0.000011379 15 1 -0.000153830 0.000107807 -0.000084135 16 1 0.000197151 0.000147076 -0.000603792 17 16 -0.000998044 0.000198750 0.000010871 18 8 0.000151958 0.000150858 -0.000446782 19 8 -0.000352180 0.000018418 -0.000370835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316020 RMS 0.000351321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031821 RMS 0.000195192 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= -9.85D-05 DEPred=-5.71D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 2.4000D+00 9.1647D-01 Trust test= 1.73D+00 RLast= 3.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00089 0.01451 0.01528 0.01770 0.01863 Eigenvalues --- 0.01958 0.02027 0.02049 0.02240 0.02403 Eigenvalues --- 0.03688 0.04775 0.05784 0.06942 0.08168 Eigenvalues --- 0.08935 0.10282 0.10782 0.11685 0.12633 Eigenvalues --- 0.14774 0.15908 0.15999 0.16013 0.16092 Eigenvalues --- 0.21599 0.21948 0.22007 0.22828 0.24599 Eigenvalues --- 0.24676 0.26876 0.31771 0.33310 0.34274 Eigenvalues --- 0.34611 0.34847 0.34888 0.34968 0.35021 Eigenvalues --- 0.35997 0.36485 0.37355 0.39841 0.45276 Eigenvalues --- 0.52887 0.53685 0.56774 0.60502 0.66817 Eigenvalues --- 0.72825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.02594126D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52287 -0.37451 -1.18675 1.76950 -0.73111 Iteration 1 RMS(Cart)= 0.01757105 RMS(Int)= 0.00029292 Iteration 2 RMS(Cart)= 0.00033095 RMS(Int)= 0.00009145 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65175 -0.00011 -0.00102 -0.00020 -0.00121 2.65054 R2 2.63628 0.00043 0.00099 0.00092 0.00190 2.63818 R3 2.05903 -0.00004 -0.00014 -0.00005 -0.00018 2.05885 R4 2.66064 0.00015 0.00078 0.00008 0.00083 2.66147 R5 2.83769 -0.00019 0.00132 0.00004 0.00128 2.83898 R6 2.65287 0.00056 -0.00027 0.00062 0.00036 2.65323 R7 2.80799 -0.00021 -0.00019 -0.00025 -0.00042 2.80757 R8 2.63575 0.00036 0.00077 0.00087 0.00163 2.63738 R9 2.05651 0.00010 0.00013 0.00016 0.00029 2.05680 R10 2.64580 -0.00020 -0.00274 0.00122 -0.00154 2.64426 R11 2.05802 0.00002 -0.00042 0.00039 -0.00003 2.05799 R12 2.05677 -0.00001 -0.00045 0.00036 -0.00009 2.05668 R13 2.09191 -0.00003 -0.00029 -0.00009 -0.00038 2.09152 R14 2.08520 -0.00006 -0.00084 -0.00029 -0.00112 2.08407 R15 3.46380 0.00103 0.00305 0.00072 0.00385 3.46764 R16 2.09865 -0.00020 -0.00063 0.00021 -0.00042 2.09823 R17 2.09926 0.00001 0.00012 0.00007 0.00019 2.09944 R18 2.70873 0.00047 0.00207 -0.00213 -0.00008 2.70864 R19 2.75522 0.00044 0.00324 -0.00050 0.00274 2.75796 R20 3.16259 0.00000 -0.00064 0.00092 0.00031 3.16291 A1 2.10130 0.00012 -0.00007 0.00081 0.00076 2.10206 A2 2.09286 -0.00003 0.00132 -0.00038 0.00093 2.09379 A3 2.08902 -0.00009 -0.00125 -0.00043 -0.00169 2.08733 A4 2.08671 -0.00004 0.00042 -0.00055 -0.00011 2.08660 A5 2.07580 -0.00016 -0.00312 -0.00232 -0.00550 2.07030 A6 2.12060 0.00020 0.00268 0.00288 0.00561 2.12621 A7 2.09001 -0.00005 -0.00113 0.00041 -0.00074 2.08926 A8 2.08368 -0.00002 0.00195 0.00082 0.00288 2.08656 A9 2.10916 0.00007 -0.00072 -0.00122 -0.00206 2.10711 A10 2.09800 -0.00002 0.00058 0.00028 0.00089 2.09889 A11 2.09185 0.00010 0.00062 0.00019 0.00080 2.09265 A12 2.09332 -0.00009 -0.00120 -0.00047 -0.00169 2.09163 A13 2.09657 -0.00007 0.00005 -0.00068 -0.00063 2.09595 A14 2.09390 -0.00001 -0.00077 -0.00019 -0.00096 2.09294 A15 2.09269 0.00007 0.00071 0.00087 0.00158 2.09427 A16 2.09369 0.00006 0.00012 -0.00027 -0.00016 2.09353 A17 2.09539 -0.00007 -0.00094 -0.00038 -0.00131 2.09408 A18 2.09408 0.00001 0.00082 0.00064 0.00147 2.09555 A19 1.94008 0.00004 -0.00227 -0.00035 -0.00244 1.93763 A20 1.97065 -0.00007 0.00054 -0.00056 -0.00015 1.97050 A21 1.88447 0.00009 -0.00086 0.00233 0.00136 1.88583 A22 1.85109 0.00018 0.00597 0.00082 0.00677 1.85786 A23 1.89031 -0.00015 -0.00230 -0.00025 -0.00250 1.88781 A24 1.92612 -0.00010 -0.00115 -0.00209 -0.00322 1.92290 A25 1.95485 0.00008 -0.00114 -0.00075 -0.00195 1.95291 A26 1.93240 0.00008 0.00067 -0.00019 0.00047 1.93287 A27 2.02290 0.00020 0.00191 0.00255 0.00462 2.02752 A28 1.90875 -0.00005 -0.00245 0.00070 -0.00173 1.90702 A29 1.81633 -0.00013 0.00326 -0.00010 0.00321 1.81954 A30 1.81966 -0.00023 -0.00247 -0.00229 -0.00493 1.81473 A31 1.87345 0.00014 0.00033 0.00109 0.00123 1.87469 A32 1.69106 0.00012 -0.00184 -0.00061 -0.00229 1.68877 A33 1.97294 -0.00035 -0.00440 -0.00380 -0.00804 1.96490 A34 2.15587 -0.00020 -0.00473 -0.00110 -0.00543 2.15044 D1 -0.01031 0.00001 -0.00015 -0.00066 -0.00086 -0.01118 D2 3.11851 0.00005 -0.00116 0.00045 -0.00075 3.11776 D3 3.12808 -0.00001 -0.00016 -0.00080 -0.00098 3.12710 D4 -0.02628 0.00003 -0.00117 0.00031 -0.00087 -0.02715 D5 0.01135 0.00001 -0.00045 0.00017 -0.00026 0.01109 D6 -3.13820 -0.00001 0.00058 -0.00080 -0.00020 -3.13839 D7 -3.12706 0.00003 -0.00044 0.00031 -0.00014 -3.12720 D8 0.00658 0.00001 0.00059 -0.00066 -0.00008 0.00650 D9 -0.00040 -0.00003 0.00111 0.00082 0.00197 0.00157 D10 -3.11446 0.00000 -0.00208 0.00040 -0.00154 -3.11601 D11 -3.12888 -0.00007 0.00216 -0.00029 0.00194 -3.12695 D12 0.04024 -0.00004 -0.00103 -0.00070 -0.00158 0.03866 D13 0.53455 0.00006 0.01929 0.01499 0.03432 0.56888 D14 -1.60097 0.00000 0.02272 0.01476 0.03758 -1.56339 D15 2.61482 0.00010 0.02412 0.01614 0.04048 2.65530 D16 -2.62007 0.00010 0.01825 0.01610 0.03440 -2.58567 D17 1.52760 0.00004 0.02168 0.01586 0.03765 1.56525 D18 -0.53980 0.00014 0.02309 0.01724 0.04055 -0.49925 D19 0.01010 0.00003 -0.00147 -0.00049 -0.00198 0.00812 D20 -3.12641 0.00002 -0.00178 0.00008 -0.00168 -3.12809 D21 3.12375 0.00000 0.00182 -0.00004 0.00166 3.12541 D22 -0.01275 -0.00001 0.00152 0.00053 0.00195 -0.01080 D23 -1.27000 -0.00019 -0.00298 -0.00871 -0.01175 -1.28174 D24 2.93534 -0.00040 -0.00937 -0.00914 -0.01861 2.91674 D25 0.80104 -0.00029 -0.00761 -0.00778 -0.01538 0.78566 D26 1.89944 -0.00016 -0.00620 -0.00915 -0.01532 1.88411 D27 -0.17841 -0.00038 -0.01259 -0.00959 -0.02218 -0.20059 D28 -2.31271 -0.00027 -0.01082 -0.00822 -0.01896 -2.33167 D29 -0.00914 -0.00001 0.00088 0.00001 0.00086 -0.00828 D30 3.13942 -0.00001 0.00079 0.00024 0.00104 3.14046 D31 3.12736 0.00000 0.00118 -0.00056 0.00057 3.12793 D32 -0.00727 0.00000 0.00110 -0.00033 0.00075 -0.00652 D33 -0.00159 -0.00001 0.00008 0.00016 0.00026 -0.00132 D34 -3.13523 0.00001 -0.00094 0.00114 0.00022 -3.13502 D35 3.13304 -0.00001 0.00016 -0.00007 0.00008 3.13312 D36 -0.00060 0.00001 -0.00086 0.00090 0.00003 -0.00057 D37 0.98465 -0.00006 -0.00979 -0.00254 -0.01248 0.97217 D38 -1.05375 0.00023 -0.00444 0.00153 -0.00316 -1.05691 D39 3.08716 -0.00005 -0.01426 -0.00176 -0.01605 3.07111 D40 1.04876 0.00024 -0.00890 0.00231 -0.00673 1.04203 D41 -1.17678 0.00003 -0.00906 -0.00205 -0.01113 -1.18791 D42 3.06800 0.00032 -0.00370 0.00201 -0.00180 3.06620 D43 0.04688 -0.00017 -0.03851 -0.02486 -0.06333 -0.01645 D44 2.20137 -0.00003 -0.03631 -0.02431 -0.06050 2.14087 D45 -2.08158 -0.00022 -0.03871 -0.02448 -0.06309 -2.14467 D46 0.66971 -0.00017 0.02836 0.01490 0.04316 0.71287 D47 -1.28835 -0.00028 0.03043 0.01514 0.04534 -1.24301 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.070555 0.001800 NO RMS Displacement 0.017574 0.001200 NO Predicted change in Energy=-2.660910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192288 0.163901 -0.037573 2 6 0 -1.003030 -0.569252 -0.069166 3 6 0 -0.961106 -1.971796 0.051969 4 6 0 0.274758 -2.620321 0.204767 5 6 0 1.457072 -1.879909 0.246496 6 6 0 1.416752 -0.486401 0.126095 7 1 0 0.168775 1.247903 -0.144270 8 1 0 0.311880 -3.705062 0.286000 9 1 0 2.412544 -2.388572 0.366264 10 1 0 2.339489 0.090102 0.152535 11 6 0 -2.224287 -2.751084 -0.014321 12 1 0 -2.815769 -2.628020 0.913030 13 6 0 -2.299887 0.174772 -0.216016 14 1 0 -2.184106 1.090869 -0.832622 15 1 0 -2.709418 0.451903 0.778848 16 1 0 -2.054584 -3.834087 -0.135035 17 16 0 -3.217401 -2.106026 -1.416050 18 8 0 -2.386645 -2.186327 -2.613291 19 8 0 -3.371343 -0.540473 -0.844431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402603 0.000000 3 C 2.428895 1.408389 0.000000 4 C 2.795965 2.432009 1.404027 0.000000 5 C 2.420233 2.805275 2.427729 1.395643 0.000000 6 C 1.396063 2.429061 2.804656 2.421560 1.399280 7 H 1.089495 2.163520 3.417836 3.885385 3.405233 8 H 3.884311 3.418836 2.163209 1.088412 2.155043 9 H 3.407012 3.894312 3.413795 2.156367 1.089040 10 H 2.156863 3.414137 3.893001 3.407673 2.160655 11 C 3.786490 2.500973 1.485702 2.512036 3.792015 12 H 4.212704 2.913633 2.147518 3.170655 4.388748 13 C 2.498579 1.502323 2.543994 3.823402 4.307014 14 H 2.671820 2.175731 3.414403 4.571118 4.821638 15 H 3.028099 2.161861 3.075592 4.321277 4.804205 16 H 4.587138 3.430634 2.167670 2.648495 4.036844 17 S 4.321891 3.013173 2.695175 3.884163 4.966476 18 O 4.336911 3.316911 3.030149 3.900368 4.800671 19 O 3.721106 2.492142 2.943036 4.326735 5.128138 6 7 8 9 10 6 C 0.000000 7 H 2.153684 0.000000 8 H 3.406771 4.973678 0.000000 9 H 2.160448 4.303381 2.480399 0.000000 10 H 1.088347 2.478022 4.304914 2.488944 0.000000 11 C 4.290182 4.662138 2.726244 4.666525 5.378496 12 H 4.808329 5.004814 3.366805 5.262276 5.877348 13 C 3.790460 2.692777 4.703877 5.395997 4.654761 14 H 4.046368 2.456529 5.521070 5.888380 4.736557 15 H 4.281562 3.125661 5.162509 5.871372 5.100453 16 H 4.829633 5.547074 2.407087 4.721869 5.898290 17 S 5.145558 4.932794 4.231987 5.912085 6.177577 18 O 4.985962 4.941678 4.241991 5.652510 5.930284 19 O 4.885765 4.027524 4.985843 6.191494 5.831395 11 12 13 14 15 11 C 0.000000 12 H 1.106786 0.000000 13 C 2.933774 3.065375 0.000000 14 H 3.928337 4.156493 1.110334 0.000000 15 H 3.335205 3.084679 1.110977 1.811371 0.000000 16 H 1.102845 1.769870 4.017173 4.975801 4.430993 17 S 1.834999 2.420413 2.735682 3.410018 3.408610 18 O 2.664575 3.579690 3.365895 3.735214 4.309414 19 O 2.625190 2.784813 1.433353 2.017660 2.014445 16 17 18 19 16 H 0.000000 17 S 2.445268 0.000000 18 O 2.994517 1.459449 0.000000 19 O 3.617318 1.673739 2.609087 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 1.851707 1.307154 -0.264445 2 6 0 0.629171 0.800735 0.200573 3 6 0 0.509378 -0.573582 0.484233 4 6 0 1.613860 -1.420760 0.300653 5 6 0 2.828951 -0.904129 -0.151526 6 6 0 2.949190 0.461090 -0.433846 7 1 0 1.947941 2.366773 -0.498849 8 1 0 1.521196 -2.485437 0.506846 9 1 0 3.682379 -1.566114 -0.290970 10 1 0 3.895168 0.862515 -0.792292 11 6 0 -0.794739 -1.115614 0.945525 12 1 0 -0.999698 -0.819823 1.992174 13 6 0 -0.515993 1.753001 0.397455 14 1 0 -0.493530 2.585108 -0.337347 15 1 0 -0.506804 2.172176 1.426279 16 1 0 -0.835185 -2.217392 0.918779 17 16 0 -2.112563 -0.407981 -0.117403 18 8 0 -1.774554 -0.724859 -1.501357 19 8 0 -1.830398 1.197674 0.261619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9782440 0.7883411 0.6608891 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 344.6600947620 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005450 -0.000172 -0.001259 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.772181336354E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9978 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 0.000483384 -0.000033543 0.000156905 2 6 -0.000816569 -0.000057024 -0.000193794 3 6 0.000028997 0.000108450 0.000078053 4 6 0.000188602 0.000040652 0.000180461 5 6 -0.000133193 -0.000102476 -0.000019483 6 6 -0.000183623 0.000128535 -0.000035101 7 1 -0.000018978 0.000019668 0.000011264 8 1 -0.000014078 0.000016814 -0.000001700 9 1 0.000002784 0.000033568 0.000024927 10 1 0.000017657 -0.000025630 -0.000006583 11 6 0.000126254 0.000475687 0.000125722 12 1 -0.000085227 -0.000453400 0.000065368 13 6 0.000828468 0.000105660 0.000143095 14 1 -0.000034132 -0.000124255 -0.000175990 15 1 -0.000089857 0.000029642 0.000031016 16 1 0.000146573 -0.000075754 -0.000280717 17 16 0.000169097 0.000049727 -0.000315760 18 8 -0.000484471 -0.000132300 0.000295745 19 8 -0.000131689 -0.000004022 -0.000083427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828468 RMS 0.000229076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511105 RMS 0.000123760 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= -5.09D-05 DEPred=-2.66D-05 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 2.4000D+00 4.9149D-01 Trust test= 1.91D+00 RLast= 1.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00071 0.01328 0.01517 0.01682 0.01799 Eigenvalues --- 0.01957 0.02022 0.02045 0.02179 0.02398 Eigenvalues --- 0.02699 0.04890 0.05862 0.07355 0.08425 Eigenvalues --- 0.08910 0.10074 0.10787 0.11680 0.12679 Eigenvalues --- 0.15221 0.15913 0.16000 0.16016 0.16090 Eigenvalues --- 0.21847 0.22006 0.22041 0.22907 0.24652 Eigenvalues --- 0.24672 0.27278 0.30634 0.33204 0.34380 Eigenvalues --- 0.34739 0.34865 0.34962 0.35017 0.35114 Eigenvalues --- 0.36057 0.36450 0.37273 0.39929 0.45494 Eigenvalues --- 0.52987 0.54273 0.56650 0.60743 0.66559 Eigenvalues --- 0.76506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.96096240D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.18120 -0.95158 -0.65183 1.00609 -0.58387 Iteration 1 RMS(Cart)= 0.02953542 RMS(Int)= 0.00098349 Iteration 2 RMS(Cart)= 0.00095996 RMS(Int)= 0.00056904 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00056904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65054 0.00031 -0.00035 0.00153 0.00106 2.65160 R2 2.63818 -0.00021 0.00113 -0.00058 0.00062 2.63879 R3 2.05885 0.00002 -0.00027 0.00027 0.00000 2.05885 R4 2.66147 -0.00006 0.00059 -0.00022 0.00029 2.66176 R5 2.83898 -0.00041 0.00026 -0.00034 -0.00034 2.83864 R6 2.65323 0.00007 -0.00066 0.00064 -0.00010 2.65313 R7 2.80757 -0.00001 0.00033 -0.00058 0.00014 2.80771 R8 2.63738 -0.00015 0.00098 -0.00044 0.00065 2.63804 R9 2.05680 -0.00002 -0.00001 0.00007 0.00006 2.05686 R10 2.64426 -0.00001 -0.00078 -0.00056 -0.00116 2.64310 R11 2.05799 -0.00001 0.00008 -0.00023 -0.00015 2.05783 R12 2.05668 0.00000 0.00009 -0.00016 -0.00007 2.05661 R13 2.09152 0.00005 0.00054 -0.00014 0.00040 2.09192 R14 2.08407 0.00013 -0.00124 0.00057 -0.00067 2.08340 R15 3.46764 0.00015 0.00230 -0.00067 0.00198 3.46963 R16 2.09823 -0.00001 -0.00054 0.00031 -0.00023 2.09800 R17 2.09944 0.00007 0.00034 0.00047 0.00080 2.10024 R18 2.70864 0.00030 0.00081 0.00069 0.00105 2.70969 R19 2.75796 -0.00051 0.00115 0.00037 0.00152 2.75948 R20 3.16291 0.00008 0.00033 -0.00039 -0.00026 3.16265 A1 2.10206 0.00004 0.00093 0.00056 0.00122 2.10328 A2 2.09379 -0.00004 0.00053 -0.00023 0.00044 2.09423 A3 2.08733 0.00000 -0.00146 -0.00033 -0.00166 2.08567 A4 2.08660 -0.00013 -0.00075 -0.00069 -0.00115 2.08545 A5 2.07030 -0.00001 -0.00732 -0.00158 -0.00780 2.06250 A6 2.12621 0.00014 0.00810 0.00226 0.00895 2.13516 A7 2.08926 0.00003 -0.00015 -0.00028 -0.00041 2.08886 A8 2.08656 -0.00003 0.00290 0.00190 0.00405 2.09061 A9 2.10711 0.00000 -0.00275 -0.00159 -0.00357 2.10353 A10 2.09889 0.00001 0.00097 0.00055 0.00134 2.10023 A11 2.09265 -0.00002 0.00028 -0.00038 -0.00001 2.09264 A12 2.09163 0.00001 -0.00124 -0.00018 -0.00133 2.09030 A13 2.09595 0.00002 -0.00068 -0.00003 -0.00062 2.09533 A14 2.09294 0.00002 -0.00068 0.00028 -0.00045 2.09250 A15 2.09427 -0.00004 0.00136 -0.00025 0.00107 2.09534 A16 2.09353 0.00002 -0.00032 -0.00011 -0.00039 2.09314 A17 2.09408 0.00002 -0.00098 0.00030 -0.00070 2.09338 A18 2.09555 -0.00004 0.00130 -0.00019 0.00109 2.09664 A19 1.93763 0.00004 -0.00353 0.00133 -0.00233 1.93530 A20 1.97050 -0.00003 -0.00034 -0.00038 -0.00043 1.97007 A21 1.88583 0.00017 0.00334 0.00133 0.00449 1.89032 A22 1.85786 -0.00004 0.00474 -0.00042 0.00432 1.86217 A23 1.88781 -0.00004 -0.00278 -0.00092 -0.00374 1.88407 A24 1.92290 -0.00010 -0.00174 -0.00103 -0.00262 1.92028 A25 1.95291 0.00004 -0.00228 -0.00096 -0.00269 1.95022 A26 1.93287 0.00002 0.00055 0.00075 0.00199 1.93486 A27 2.02752 0.00006 0.00615 0.00059 0.00402 2.03154 A28 1.90702 0.00006 -0.00017 0.00008 -0.00024 1.90678 A29 1.81954 -0.00006 0.00332 0.00133 0.00564 1.82518 A30 1.81473 -0.00014 -0.00801 -0.00183 -0.00909 1.80564 A31 1.87469 0.00016 0.00407 0.00031 0.00459 1.87927 A32 1.68877 -0.00006 -0.00585 0.00061 -0.00696 1.68181 A33 1.96490 -0.00005 -0.00770 0.00082 -0.00668 1.95822 A34 2.15044 -0.00002 -0.00451 -0.00082 -0.00885 2.14159 D1 -0.01118 0.00000 -0.00151 0.00067 -0.00087 -0.01204 D2 3.11776 0.00000 0.00020 -0.00073 -0.00044 3.11732 D3 3.12710 0.00000 -0.00152 0.00131 -0.00024 3.12686 D4 -0.02715 0.00001 0.00019 -0.00009 0.00018 -0.02697 D5 0.01109 0.00000 -0.00003 -0.00052 -0.00053 0.01056 D6 -3.13839 0.00000 -0.00022 0.00031 0.00008 -3.13831 D7 -3.12720 -0.00001 -0.00003 -0.00115 -0.00115 -3.12835 D8 0.00650 -0.00001 -0.00022 -0.00033 -0.00054 0.00596 D9 0.00157 0.00000 0.00232 -0.00036 0.00197 0.00354 D10 -3.11601 0.00003 0.00063 -0.00191 -0.00127 -3.11727 D11 -3.12695 0.00000 0.00073 0.00112 0.00166 -3.12529 D12 0.03866 0.00003 -0.00096 -0.00043 -0.00158 0.03708 D13 0.56888 0.00014 0.04810 0.01364 0.06207 0.63095 D14 -1.56339 0.00003 0.04948 0.01368 0.06285 -1.50054 D15 2.65530 0.00015 0.05528 0.01510 0.07048 2.72578 D16 -2.58567 0.00014 0.04974 0.01218 0.06242 -2.52325 D17 1.56525 0.00003 0.05112 0.01222 0.06320 1.62845 D18 -0.49925 0.00015 0.05693 0.01364 0.07083 -0.42841 D19 0.00812 0.00000 -0.00162 -0.00010 -0.00170 0.00642 D20 -3.12809 0.00000 -0.00196 -0.00028 -0.00223 -3.13032 D21 3.12541 -0.00002 0.00015 0.00151 0.00167 3.12707 D22 -0.01080 -0.00002 -0.00019 0.00134 0.00114 -0.00966 D23 -1.28174 -0.00021 -0.01628 -0.00739 -0.02366 -1.30540 D24 2.91674 -0.00016 -0.01971 -0.00753 -0.02725 2.88949 D25 0.78566 -0.00013 -0.01960 -0.00692 -0.02681 0.75884 D26 1.88411 -0.00018 -0.01803 -0.00897 -0.02697 1.85715 D27 -0.20059 -0.00014 -0.02146 -0.00911 -0.03056 -0.23115 D28 -2.33167 -0.00011 -0.02135 -0.00850 -0.03012 -2.36179 D29 -0.00828 -0.00001 0.00006 0.00025 0.00030 -0.00798 D30 3.14046 -0.00001 0.00020 -0.00045 -0.00026 3.14020 D31 3.12793 -0.00001 0.00041 0.00043 0.00083 3.12876 D32 -0.00652 -0.00001 0.00055 -0.00027 0.00028 -0.00625 D33 -0.00132 0.00001 0.00077 0.00006 0.00082 -0.00050 D34 -3.13502 0.00001 0.00097 -0.00077 0.00021 -3.13480 D35 3.13312 0.00001 0.00062 0.00076 0.00137 3.13450 D36 -0.00057 0.00001 0.00083 -0.00007 0.00077 0.00020 D37 0.97217 0.00017 -0.01654 0.00401 -0.01234 0.95984 D38 -1.05691 0.00020 -0.00702 0.00278 -0.00353 -1.06044 D39 3.07111 0.00029 -0.02036 0.00584 -0.01471 3.05640 D40 1.04203 0.00032 -0.01083 0.00461 -0.00590 1.03613 D41 -1.18791 0.00016 -0.01720 0.00425 -0.01309 -1.20100 D42 3.06620 0.00019 -0.00768 0.00302 -0.00428 3.06191 D43 -0.01645 -0.00014 -0.09056 -0.01846 -0.10888 -0.12533 D44 2.14087 -0.00008 -0.08711 -0.01830 -0.10545 2.03542 D45 -2.14467 -0.00010 -0.08911 -0.01842 -0.10712 -2.25179 D46 0.71287 -0.00009 0.06303 0.01046 0.07304 0.78592 D47 -1.24301 -0.00023 0.06357 0.00955 0.07327 -1.16974 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.120812 0.001800 NO RMS Displacement 0.029521 0.001200 NO Predicted change in Energy=-2.482158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189973 0.160454 -0.035818 2 6 0 -1.004435 -0.574935 -0.074120 3 6 0 -0.959292 -1.977502 0.047362 4 6 0 0.277516 -2.621869 0.209352 5 6 0 1.458469 -1.879059 0.258003 6 6 0 1.415557 -0.486410 0.135680 7 1 0 0.165792 1.244416 -0.142809 8 1 0 0.317454 -3.706357 0.293007 9 1 0 2.413709 -2.386181 0.385179 10 1 0 2.336056 0.093342 0.167094 11 6 0 -2.217045 -2.765268 -0.023427 12 1 0 -2.799697 -2.663378 0.912296 13 6 0 -2.295581 0.176981 -0.229022 14 1 0 -2.181563 1.056739 -0.896553 15 1 0 -2.678473 0.513546 0.758567 16 1 0 -2.039769 -3.843448 -0.170326 17 16 0 -3.236010 -2.102471 -1.399467 18 8 0 -2.419302 -2.131198 -2.609633 19 8 0 -3.397376 -0.555279 -0.782136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403165 0.000000 3 C 2.428700 1.408542 0.000000 4 C 2.794475 2.431809 1.403974 0.000000 5 C 2.419716 2.806588 2.428915 1.395988 0.000000 6 C 1.396389 2.430681 2.805541 2.420898 1.398669 7 H 1.089497 2.164297 3.418001 3.883897 3.404079 8 H 3.882861 3.418769 2.163184 1.088443 2.154568 9 H 3.406991 3.895545 3.414421 2.156335 1.088958 10 H 2.156698 3.415209 3.893847 3.407601 2.160738 11 C 3.788632 2.504107 1.485775 2.509499 3.791302 12 H 4.220317 2.925334 2.146073 3.156754 4.378953 13 C 2.493106 1.502142 2.550265 3.827082 4.307828 14 H 2.677382 2.173566 3.404635 4.560949 4.816818 15 H 2.997282 2.163460 3.109134 4.343999 4.805143 16 H 4.584874 3.429920 2.167158 2.646927 4.034843 17 S 4.326399 3.011618 2.700440 3.899094 4.983498 18 O 4.322558 3.294334 3.035601 3.931954 4.829495 19 O 3.733408 2.495564 2.941944 4.331128 5.139407 6 7 8 9 10 6 C 0.000000 7 H 2.152958 0.000000 8 H 3.405678 4.972232 0.000000 9 H 2.160482 4.302689 2.479041 0.000000 10 H 1.088309 2.476096 4.304454 2.490306 0.000000 11 C 4.291189 4.665803 2.722033 4.664177 5.379468 12 H 4.807358 5.017791 3.344840 5.247313 5.876290 13 C 3.787564 2.684252 4.709647 5.396707 4.649297 14 H 4.047973 2.472535 5.508832 5.883286 4.740080 15 H 4.260162 3.071887 5.196143 5.871809 5.066745 16 H 4.827279 5.545413 2.406236 4.718652 5.895762 17 S 5.158043 4.934886 4.250179 5.931675 6.190608 18 O 4.994819 4.915557 4.289089 5.691389 5.939042 19 O 4.900148 4.042747 4.988505 6.203509 5.847562 11 12 13 14 15 11 C 0.000000 12 H 1.106998 0.000000 13 C 2.950468 3.102318 0.000000 14 H 3.920630 4.182499 1.110213 0.000000 15 H 3.402212 3.182950 1.111402 1.811463 0.000000 16 H 1.102487 1.772604 4.028986 4.955739 4.500464 17 S 1.836048 2.418519 2.729514 3.368292 3.436786 18 O 2.670471 3.582165 3.318178 3.626859 4.290293 19 O 2.617799 2.769910 1.433908 2.022349 2.008227 16 17 18 19 16 H 0.000000 17 S 2.443927 0.000000 18 O 3.004341 1.460254 0.000000 19 O 3.609635 1.673601 2.603823 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 1.847713 1.311597 -0.253272 2 6 0 0.624454 0.792214 0.197007 3 6 0 0.513554 -0.585790 0.466818 4 6 0 1.627308 -1.421372 0.286541 5 6 0 2.842713 -0.891682 -0.150497 6 6 0 2.954011 0.476133 -0.420626 7 1 0 1.938802 2.373850 -0.477604 8 1 0 1.542658 -2.488424 0.483880 9 1 0 3.702315 -1.546186 -0.286649 10 1 0 3.899211 0.889318 -0.767458 11 6 0 -0.787013 -1.147905 0.914120 12 1 0 -0.988385 -0.884594 1.970321 13 6 0 -0.522287 1.743330 0.388822 14 1 0 -0.526005 2.543495 -0.380785 15 1 0 -0.487769 2.206312 1.398609 16 1 0 -0.823450 -2.247891 0.849453 17 16 0 -2.117637 -0.413170 -0.115771 18 8 0 -1.784297 -0.663328 -1.515288 19 8 0 -1.837941 1.176538 0.326426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9910277 0.7846447 0.6590666 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 344.6190703913 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008230 -0.000658 -0.001261 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.772736678628E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9978 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 0.000625052 -0.000303460 0.000236201 2 6 -0.000214277 -0.000115777 0.000085665 3 6 -0.000090235 0.000421165 -0.000011230 4 6 0.000529734 0.000089675 0.000160852 5 6 -0.000383011 -0.000525581 0.000008789 6 6 -0.000500366 0.000538197 -0.000111273 7 1 -0.000107500 0.000016747 0.000000920 8 1 -0.000059463 0.000011436 -0.000015138 9 1 0.000038816 0.000059613 0.000010911 10 1 0.000057996 -0.000058714 -0.000000409 11 6 -0.000259018 0.000901521 -0.000820765 12 1 -0.000054936 -0.000645178 0.000067271 13 6 -0.000264567 -0.000003758 0.000025334 14 1 0.000040631 -0.000057398 -0.000281494 15 1 0.000115127 0.000021440 0.000038131 16 1 0.000167273 -0.000223585 -0.000040029 17 16 0.000661936 -0.000341882 -0.000171134 18 8 -0.000603754 -0.000433034 0.000588131 19 8 0.000300560 0.000648572 0.000229267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901521 RMS 0.000334591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816562 RMS 0.000176881 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 15 16 17 DE= -5.55D-05 DEPred=-2.48D-05 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 2.4000D+00 8.3058D-01 Trust test= 2.24D+00 RLast= 2.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00035 0.01235 0.01514 0.01634 0.01790 Eigenvalues --- 0.01956 0.02016 0.02039 0.02134 0.02402 Eigenvalues --- 0.02559 0.04869 0.05938 0.07436 0.08290 Eigenvalues --- 0.09262 0.10475 0.10807 0.11767 0.12733 Eigenvalues --- 0.15038 0.15999 0.16016 0.16083 0.16178 Eigenvalues --- 0.21752 0.21981 0.22010 0.22823 0.24521 Eigenvalues --- 0.24692 0.28303 0.32768 0.33929 0.34434 Eigenvalues --- 0.34789 0.34932 0.34962 0.35042 0.35181 Eigenvalues --- 0.36215 0.36625 0.37271 0.40358 0.45775 Eigenvalues --- 0.52963 0.53800 0.58143 0.61092 0.66701 Eigenvalues --- 0.78787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.51549796D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76628 -0.06608 -0.89723 0.29008 -0.09304 Iteration 1 RMS(Cart)= 0.04559444 RMS(Int)= 0.00208262 Iteration 2 RMS(Cart)= 0.00218437 RMS(Int)= 0.00098468 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00098467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65160 0.00006 0.00003 0.00050 0.00032 2.65192 R2 2.63879 -0.00048 0.00162 -0.00104 0.00070 2.63949 R3 2.05885 0.00002 -0.00011 0.00010 -0.00001 2.05885 R4 2.66176 -0.00018 0.00053 -0.00025 0.00003 2.66178 R5 2.83864 -0.00003 0.00034 0.00008 -0.00021 2.83843 R6 2.65313 0.00015 0.00081 -0.00067 0.00002 2.65315 R7 2.80771 0.00004 -0.00010 0.00008 0.00073 2.80844 R8 2.63804 -0.00043 0.00151 -0.00092 0.00080 2.63884 R9 2.05686 -0.00001 0.00030 -0.00016 0.00014 2.05700 R10 2.64310 0.00025 -0.00178 0.00058 -0.00086 2.64224 R11 2.05783 0.00001 -0.00009 -0.00009 -0.00018 2.05765 R12 2.05661 0.00002 -0.00009 0.00002 -0.00007 2.05654 R13 2.09192 0.00003 0.00012 0.00016 0.00028 2.09220 R14 2.08340 0.00025 -0.00105 0.00071 -0.00034 2.08306 R15 3.46963 -0.00056 0.00341 -0.00190 0.00235 3.47198 R16 2.09800 0.00013 -0.00042 0.00058 0.00015 2.09815 R17 2.10024 0.00000 0.00071 0.00031 0.00102 2.10127 R18 2.70969 -0.00020 0.00029 -0.00033 -0.00091 2.70878 R19 2.75948 -0.00082 0.00246 -0.00021 0.00225 2.76173 R20 3.16265 0.00057 0.00038 0.00135 0.00140 3.16405 A1 2.10328 0.00006 0.00155 0.00051 0.00155 2.10483 A2 2.09423 -0.00014 0.00064 -0.00060 0.00029 2.09452 A3 2.08567 0.00008 -0.00218 0.00009 -0.00184 2.08384 A4 2.08545 -0.00009 -0.00106 -0.00053 -0.00099 2.08447 A5 2.06250 0.00003 -0.00897 -0.00315 -0.01007 2.05243 A6 2.13516 0.00007 0.01004 0.00370 0.01108 2.14624 A7 2.08886 0.00005 -0.00068 0.00000 -0.00069 2.08817 A8 2.09061 0.00004 0.00458 0.00287 0.00614 2.09675 A9 2.10353 -0.00009 -0.00381 -0.00284 -0.00536 2.09817 A10 2.10023 -0.00004 0.00145 0.00053 0.00167 2.10190 A11 2.09264 -0.00004 0.00058 -0.00071 0.00003 2.09267 A12 2.09030 0.00008 -0.00203 0.00018 -0.00170 2.08860 A13 2.09533 -0.00001 -0.00093 -0.00020 -0.00099 2.09435 A14 2.09250 0.00008 -0.00075 0.00024 -0.00059 2.09191 A15 2.09534 -0.00007 0.00168 -0.00004 0.00157 2.09691 A16 2.09314 0.00003 -0.00031 -0.00030 -0.00056 2.09258 A17 2.09338 0.00007 -0.00122 0.00030 -0.00094 2.09244 A18 2.09664 -0.00010 0.00153 0.00000 0.00150 2.09814 A19 1.93530 -0.00002 -0.00303 -0.00070 -0.00378 1.93152 A20 1.97007 0.00000 -0.00067 -0.00092 -0.00121 1.96886 A21 1.89032 0.00019 0.00460 0.00420 0.00821 1.89853 A22 1.86217 -0.00019 0.00672 -0.00153 0.00512 1.86729 A23 1.88407 0.00004 -0.00394 -0.00045 -0.00441 1.87965 A24 1.92028 -0.00003 -0.00401 -0.00070 -0.00433 1.91595 A25 1.95022 -0.00004 -0.00309 -0.00187 -0.00415 1.94607 A26 1.93486 -0.00008 0.00175 -0.00054 0.00259 1.93745 A27 2.03154 -0.00003 0.00587 0.00151 0.00247 2.03401 A28 1.90678 0.00011 -0.00093 0.00058 -0.00064 1.90614 A29 1.82518 0.00004 0.00560 0.00289 0.01050 1.83568 A30 1.80564 0.00002 -0.00965 -0.00244 -0.01098 1.79467 A31 1.87927 -0.00009 0.00435 0.00080 0.00519 1.88446 A32 1.68181 -0.00002 -0.00614 -0.00121 -0.01031 1.67150 A33 1.95822 0.00014 -0.00998 -0.00130 -0.01079 1.94743 A34 2.14159 0.00005 -0.00956 -0.00244 -0.01750 2.12409 D1 -0.01204 -0.00002 -0.00122 0.00011 -0.00125 -0.01329 D2 3.11732 0.00001 -0.00087 0.00216 0.00138 3.11870 D3 3.12686 -0.00001 -0.00081 -0.00024 -0.00116 3.12570 D4 -0.02697 0.00002 -0.00047 0.00181 0.00148 -0.02549 D5 0.01056 0.00000 -0.00056 -0.00075 -0.00124 0.00932 D6 -3.13831 0.00000 -0.00015 -0.00044 -0.00055 -3.13886 D7 -3.12835 -0.00001 -0.00097 -0.00040 -0.00134 -3.12969 D8 0.00596 0.00000 -0.00056 -0.00008 -0.00064 0.00532 D9 0.00354 0.00002 0.00273 0.00059 0.00342 0.00696 D10 -3.11727 0.00004 -0.00157 -0.00129 -0.00261 -3.11988 D11 -3.12529 -0.00001 0.00252 -0.00150 0.00080 -3.12449 D12 0.03708 0.00001 -0.00178 -0.00337 -0.00523 0.03185 D13 0.63095 0.00017 0.06602 0.02754 0.09435 0.72530 D14 -1.50054 0.00011 0.06815 0.02848 0.09624 -1.40430 D15 2.72578 0.00017 0.07542 0.03105 0.10698 2.83277 D16 -2.52325 0.00020 0.06628 0.02961 0.09699 -2.42626 D17 1.62845 0.00014 0.06842 0.03056 0.09888 1.72733 D18 -0.42841 0.00020 0.07568 0.03313 0.10962 -0.31879 D19 0.00642 -0.00001 -0.00249 -0.00065 -0.00315 0.00327 D20 -3.13032 0.00000 -0.00252 -0.00084 -0.00332 -3.13364 D21 3.12707 -0.00002 0.00197 0.00130 0.00303 3.13010 D22 -0.00966 -0.00001 0.00194 0.00111 0.00285 -0.00681 D23 -1.30540 -0.00022 -0.02563 -0.01475 -0.04045 -1.34586 D24 2.88949 0.00003 -0.03165 -0.01167 -0.04352 2.84596 D25 0.75884 -0.00006 -0.02938 -0.01314 -0.04303 0.71581 D26 1.85715 -0.00021 -0.03002 -0.01667 -0.04658 1.81057 D27 -0.23115 0.00004 -0.03603 -0.01359 -0.04965 -0.28080 D28 -2.36179 -0.00005 -0.03377 -0.01507 -0.04916 -2.41095 D29 -0.00798 -0.00001 0.00071 0.00001 0.00065 -0.00732 D30 3.14020 0.00000 0.00042 -0.00008 0.00033 3.14053 D31 3.12876 -0.00002 0.00075 0.00020 0.00083 3.12960 D32 -0.00625 -0.00001 0.00046 0.00010 0.00051 -0.00573 D33 -0.00050 0.00001 0.00082 0.00069 0.00155 0.00105 D34 -3.13480 0.00001 0.00043 0.00038 0.00086 -3.13394 D35 3.13450 0.00001 0.00111 0.00079 0.00186 3.13636 D36 0.00020 0.00000 0.00072 0.00047 0.00118 0.00138 D37 0.95984 0.00037 -0.01565 0.00345 -0.01212 0.94772 D38 -1.06044 0.00026 -0.00352 0.00513 0.00237 -1.05807 D39 3.05640 0.00048 -0.01892 0.00473 -0.01454 3.04187 D40 1.03613 0.00036 -0.00680 0.00641 -0.00005 1.03608 D41 -1.20100 0.00027 -0.01530 0.00227 -0.01324 -1.21423 D42 3.06191 0.00015 -0.00317 0.00396 0.00125 3.06316 D43 -0.12533 -0.00003 -0.11640 -0.04294 -0.15866 -0.28398 D44 2.03542 -0.00007 -0.11238 -0.04215 -0.15424 1.88118 D45 -2.25179 0.00007 -0.11504 -0.04137 -0.15534 -2.40713 D46 0.78592 -0.00014 0.07785 0.02408 0.10087 0.88679 D47 -1.16974 -0.00008 0.07892 0.02415 0.10299 -1.06674 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.180532 0.001800 NO RMS Displacement 0.045557 0.001200 NO Predicted change in Energy=-4.484650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187022 0.156158 -0.031348 2 6 0 -1.005160 -0.582468 -0.081160 3 6 0 -0.955974 -1.984987 0.039474 4 6 0 0.281733 -2.623792 0.216069 5 6 0 1.460519 -1.877610 0.276469 6 6 0 1.413924 -0.485727 0.152036 7 1 0 0.161329 1.240062 -0.138544 8 1 0 0.325372 -3.708007 0.302322 9 1 0 2.415256 -2.382583 0.414673 10 1 0 2.331141 0.098655 0.191445 11 6 0 -2.206066 -2.784878 -0.038778 12 1 0 -2.771943 -2.719402 0.910571 13 6 0 -2.288789 0.178870 -0.250729 14 1 0 -2.181012 0.998338 -0.992086 15 1 0 -2.630804 0.604408 0.717962 16 1 0 -2.017876 -3.854314 -0.228436 17 16 0 -3.267396 -2.094766 -1.370309 18 8 0 -2.477809 -2.051263 -2.599324 19 8 0 -3.427486 -0.574572 -0.687078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403335 0.000000 3 C 2.428160 1.408556 0.000000 4 C 2.792545 2.431345 1.403986 0.000000 5 C 2.419248 2.807999 2.430460 1.396414 0.000000 6 C 1.396758 2.432222 2.806576 2.420182 1.398211 7 H 1.089494 2.164626 3.417747 3.881960 3.402941 8 H 3.881012 3.418533 2.163270 1.088516 2.153968 9 H 3.407222 3.896858 3.415267 2.156281 1.088862 10 H 2.156429 3.416013 3.894840 3.407697 2.161212 11 C 3.791651 2.508900 1.486162 2.506000 3.790297 12 H 4.232203 2.944748 2.143809 3.133116 4.361701 13 C 2.485616 1.502030 2.557907 3.831501 4.308638 14 H 2.690701 2.170568 3.386010 4.543631 4.810516 15 H 2.950006 2.165638 3.157588 4.376762 4.805648 16 H 4.580863 3.428157 2.166517 2.645746 4.032557 17 S 4.335030 3.011090 2.709651 3.923363 5.011208 18 O 4.309122 3.266068 3.046905 3.983629 4.879628 19 O 3.745480 2.496971 2.936923 4.332814 5.149652 6 7 8 9 10 6 C 0.000000 7 H 2.152156 0.000000 8 H 3.404500 4.970378 0.000000 9 H 2.160951 4.302300 2.477295 0.000000 10 H 1.088275 2.473820 4.304193 2.492678 0.000000 11 C 4.292648 4.670615 2.716007 4.660909 5.380892 12 H 4.804806 5.038063 3.307668 5.221724 5.873675 13 C 3.783384 2.672413 4.716728 5.397392 4.641735 14 H 4.054014 2.504701 5.486998 5.876672 4.750758 15 H 4.227113 2.988923 5.244869 5.871696 5.015366 16 H 4.823836 5.541631 2.407057 4.715108 5.892046 17 S 5.178928 4.939077 4.278810 5.963349 6.212389 18 O 5.016620 4.883985 4.361442 5.756391 5.961253 19 O 4.914392 4.058741 4.988113 6.214530 5.864027 11 12 13 14 15 11 C 0.000000 12 H 1.107144 0.000000 13 C 2.972468 3.159436 0.000000 14 H 3.901557 4.217926 1.110295 0.000000 15 H 3.498616 3.332376 1.111943 1.811562 0.000000 16 H 1.102307 1.775945 4.042334 4.915080 4.599081 17 S 1.837294 2.416207 2.716718 3.300088 3.471551 18 O 2.677393 3.585009 3.244244 3.459967 4.252103 19 O 2.607223 2.753637 1.433425 2.029969 1.999708 16 17 18 19 16 H 0.000000 17 S 2.441553 0.000000 18 O 3.013908 1.461444 0.000000 19 O 3.599175 1.674343 2.595994 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 1.843474 1.317655 -0.234782 2 6 0 0.619415 0.779173 0.190737 3 6 0 0.520139 -0.604077 0.437298 4 6 0 1.646955 -1.423196 0.262637 5 6 0 2.863183 -0.874525 -0.149335 6 6 0 2.962155 0.497618 -0.399178 7 1 0 1.926874 2.383908 -0.442494 8 1 0 1.573036 -2.493809 0.444820 9 1 0 3.731438 -1.518299 -0.280901 10 1 0 3.906409 0.927841 -0.727257 11 6 0 -0.775659 -1.195171 0.861789 12 1 0 -0.968264 -0.986876 1.931968 13 6 0 -0.531430 1.726823 0.374068 14 1 0 -0.576138 2.475869 -0.444275 15 1 0 -0.461358 2.254914 1.350094 16 1 0 -0.807630 -2.289799 0.735905 17 16 0 -2.127027 -0.417901 -0.110480 18 8 0 -1.807617 -0.570352 -1.528420 19 8 0 -1.840050 1.143710 0.420972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122958 0.7790744 0.6559278 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 344.5814403425 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.012586 -0.001333 -0.001465 Ang= -1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.773336219776E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9978 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 0.001200933 -0.000413800 0.000317422 2 6 0.000242916 -0.000354639 0.000486183 3 6 -0.000298029 0.000597166 -0.000084508 4 6 0.000948014 0.000163972 0.000093952 5 6 -0.000709166 -0.000777047 -0.000015123 6 6 -0.000792162 0.000765431 -0.000180591 7 1 -0.000174666 0.000044898 0.000014679 8 1 -0.000120405 0.000025437 -0.000024290 9 1 0.000068276 0.000133326 0.000004121 10 1 0.000102450 -0.000133917 0.000027000 11 6 -0.000769341 0.001317375 -0.002065041 12 1 -0.000067345 -0.000853592 0.000108215 13 6 -0.001329765 0.000293367 0.000115214 14 1 0.000078982 -0.000085460 -0.000414278 15 1 0.000321278 0.000027611 0.000041523 16 1 0.000230062 -0.000348059 0.000268111 17 16 0.001458068 -0.001100128 0.000034708 18 8 -0.000784663 -0.000828836 0.000831418 19 8 0.000394562 0.001526897 0.000441286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065041 RMS 0.000645221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001473296 RMS 0.000331225 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 17 18 DE= -6.00D-05 DEPred=-4.48D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 2.4000D+00 1.2335D+00 Trust test= 1.34D+00 RLast= 4.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00027 0.01215 0.01512 0.01622 0.01787 Eigenvalues --- 0.01955 0.02012 0.02036 0.02127 0.02407 Eigenvalues --- 0.02576 0.04870 0.06033 0.07447 0.08281 Eigenvalues --- 0.09209 0.10546 0.10867 0.11833 0.12783 Eigenvalues --- 0.15074 0.16000 0.16019 0.16082 0.16253 Eigenvalues --- 0.21593 0.21887 0.22007 0.22907 0.24347 Eigenvalues --- 0.24702 0.28721 0.32876 0.34191 0.34676 Eigenvalues --- 0.34798 0.34958 0.34972 0.35134 0.35242 Eigenvalues --- 0.36216 0.36795 0.37562 0.40362 0.45776 Eigenvalues --- 0.52963 0.53788 0.60132 0.61154 0.67389 Eigenvalues --- 0.79426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.96156785D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.17247 1.80745 0.04278 -1.13125 0.10855 Iteration 1 RMS(Cart)= 0.02605684 RMS(Int)= 0.00149094 Iteration 2 RMS(Cart)= 0.00071420 RMS(Int)= 0.00136350 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00136350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65192 0.00029 -0.00045 0.00085 0.00010 2.65202 R2 2.63949 -0.00077 0.00187 -0.00134 0.00069 2.64018 R3 2.05885 0.00005 -0.00018 0.00017 -0.00001 2.05884 R4 2.66178 -0.00014 0.00098 -0.00057 0.00010 2.66189 R5 2.83843 0.00067 0.00078 -0.00014 -0.00025 2.83818 R6 2.65315 0.00024 0.00049 -0.00044 -0.00011 2.65304 R7 2.80844 0.00011 -0.00079 0.00045 0.00075 2.80919 R8 2.63884 -0.00074 0.00158 -0.00112 0.00076 2.63959 R9 2.05700 -0.00003 0.00025 -0.00015 0.00009 2.05709 R10 2.64224 0.00029 -0.00189 0.00080 -0.00063 2.64161 R11 2.05765 0.00000 0.00000 -0.00013 -0.00013 2.05753 R12 2.05654 0.00002 -0.00008 0.00002 -0.00007 2.05647 R13 2.09220 0.00008 -0.00017 0.00027 0.00010 2.09230 R14 2.08306 0.00033 -0.00129 0.00099 -0.00029 2.08276 R15 3.47198 -0.00146 0.00346 -0.00246 0.00219 3.47417 R16 2.09815 0.00022 -0.00086 0.00082 -0.00004 2.09811 R17 2.10127 -0.00005 0.00009 0.00048 0.00058 2.10184 R18 2.70878 -0.00033 0.00162 -0.00101 -0.00064 2.70814 R19 2.76173 -0.00115 0.00199 -0.00030 0.00169 2.76342 R20 3.16405 0.00147 -0.00047 0.00179 0.00078 3.16483 A1 2.10483 0.00004 0.00066 0.00062 0.00058 2.10540 A2 2.09452 -0.00020 0.00097 -0.00082 0.00050 2.09502 A3 2.08384 0.00015 -0.00163 0.00020 -0.00108 2.08275 A4 2.08447 -0.00015 -0.00043 -0.00060 -0.00019 2.08428 A5 2.05243 0.00020 -0.00407 -0.00348 -0.00471 2.04772 A6 2.14624 -0.00005 0.00448 0.00410 0.00491 2.15115 A7 2.08817 0.00001 -0.00047 -0.00003 -0.00055 2.08762 A8 2.09675 0.00023 0.00136 0.00346 0.00308 2.09983 A9 2.09817 -0.00025 -0.00084 -0.00339 -0.00249 2.09568 A10 2.10190 -0.00003 0.00067 0.00063 0.00089 2.10279 A11 2.09267 -0.00011 0.00084 -0.00088 0.00017 2.09284 A12 2.08860 0.00014 -0.00151 0.00024 -0.00106 2.08755 A13 2.09435 0.00007 -0.00040 -0.00025 -0.00044 2.09391 A14 2.09191 0.00012 -0.00081 0.00042 -0.00050 2.09141 A15 2.09691 -0.00019 0.00121 -0.00016 0.00094 2.09786 A16 2.09258 0.00006 -0.00001 -0.00036 -0.00029 2.09229 A17 2.09244 0.00015 -0.00113 0.00050 -0.00067 2.09178 A18 2.09814 -0.00020 0.00114 -0.00014 0.00096 2.09910 A19 1.93152 -0.00011 -0.00133 -0.00094 -0.00226 1.92925 A20 1.96886 0.00002 -0.00004 -0.00107 -0.00058 1.96828 A21 1.89853 0.00023 -0.00044 0.00558 0.00425 1.90277 A22 1.86729 -0.00035 0.00613 -0.00236 0.00366 1.87095 A23 1.87965 0.00013 -0.00195 -0.00073 -0.00263 1.87703 A24 1.91595 0.00007 -0.00252 -0.00064 -0.00266 1.91329 A25 1.94607 -0.00011 -0.00063 -0.00234 -0.00191 1.94416 A26 1.93745 -0.00012 0.00034 0.00007 0.00240 1.93985 A27 2.03401 -0.00022 0.00600 -0.00019 -0.00103 2.03298 A28 1.90614 0.00017 -0.00123 0.00080 -0.00081 1.90533 A29 1.83568 0.00016 -0.00086 0.00505 0.00702 1.84270 A30 1.79467 0.00018 -0.00414 -0.00313 -0.00576 1.78890 A31 1.88446 -0.00027 0.00169 0.00124 0.00285 1.88731 A32 1.67150 0.00010 0.00052 -0.00312 -0.00681 1.66469 A33 1.94743 0.00032 -0.00601 -0.00147 -0.00672 1.94071 A34 2.12409 0.00008 0.00068 -0.00606 -0.01277 2.11132 D1 -0.01329 -0.00004 -0.00096 0.00030 -0.00088 -0.01418 D2 3.11870 0.00003 -0.00275 0.00329 0.00064 3.11934 D3 3.12570 -0.00002 -0.00051 -0.00001 -0.00068 3.12502 D4 -0.02549 0.00006 -0.00231 0.00298 0.00085 -0.02465 D5 0.00932 0.00001 0.00023 -0.00095 -0.00062 0.00870 D6 -3.13886 0.00002 0.00027 -0.00052 -0.00017 -3.13903 D7 -3.12969 -0.00002 -0.00022 -0.00064 -0.00083 -3.13052 D8 0.00532 -0.00001 -0.00017 -0.00020 -0.00038 0.00494 D9 0.00696 0.00006 0.00144 0.00052 0.00214 0.00911 D10 -3.11988 0.00007 0.00032 -0.00215 -0.00142 -3.12130 D11 -3.12449 -0.00002 0.00341 -0.00260 0.00059 -3.12390 D12 0.03185 -0.00001 0.00229 -0.00527 -0.00298 0.02887 D13 0.72530 0.00027 0.01144 0.04108 0.05369 0.77898 D14 -1.40430 0.00022 0.01321 0.04165 0.05437 -1.34993 D15 2.83277 0.00022 0.01421 0.04585 0.06082 2.89359 D16 -2.42626 0.00035 0.00953 0.04416 0.05524 -2.37102 D17 1.72733 0.00029 0.01130 0.04473 0.05592 1.78325 D18 -0.31879 0.00030 0.01230 0.04892 0.06238 -0.25641 D19 0.00327 -0.00004 -0.00120 -0.00070 -0.00193 0.00134 D20 -3.13364 -0.00001 -0.00116 -0.00094 -0.00205 -3.13569 D21 3.13010 -0.00004 0.00003 0.00203 0.00167 3.13177 D22 -0.00681 -0.00001 0.00007 0.00179 0.00156 -0.00525 D23 -1.34586 -0.00021 -0.00200 -0.02108 -0.02316 -1.36902 D24 2.84596 0.00030 -0.00890 -0.01668 -0.02587 2.82009 D25 0.71581 0.00003 -0.00537 -0.01912 -0.02512 0.69069 D26 1.81057 -0.00021 -0.00317 -0.02379 -0.02677 1.78381 D27 -0.28080 0.00030 -0.01007 -0.01939 -0.02947 -0.31027 D28 -2.41095 0.00003 -0.00654 -0.02183 -0.02872 -2.43966 D29 -0.00732 0.00000 0.00047 0.00005 0.00043 -0.00690 D30 3.14053 0.00001 0.00041 -0.00020 0.00022 3.14075 D31 3.12960 -0.00003 0.00044 0.00028 0.00055 3.13014 D32 -0.00573 -0.00002 0.00038 0.00003 0.00033 -0.00540 D33 0.00105 0.00002 0.00002 0.00077 0.00085 0.00190 D34 -3.13394 0.00001 -0.00001 0.00033 0.00041 -3.13353 D35 3.13636 0.00001 0.00008 0.00103 0.00106 3.13742 D36 0.00138 0.00000 0.00004 0.00059 0.00062 0.00199 D37 0.94772 0.00066 -0.01184 0.00481 -0.00700 0.94072 D38 -1.05807 0.00034 -0.00603 0.00733 0.00229 -1.05578 D39 3.04187 0.00074 -0.01475 0.00641 -0.00884 3.03303 D40 1.03608 0.00042 -0.00893 0.00893 0.00045 1.03653 D41 -1.21423 0.00044 -0.00992 0.00286 -0.00736 -1.22159 D42 3.06316 0.00012 -0.00411 0.00539 0.00193 3.06510 D43 -0.28398 0.00014 -0.02723 -0.06291 -0.08897 -0.37296 D44 1.88118 -0.00003 -0.02503 -0.06211 -0.08661 1.79457 D45 -2.40713 0.00028 -0.02822 -0.06060 -0.08723 -2.49436 D46 0.88679 -0.00020 0.02223 0.03528 0.05589 0.94267 D47 -1.06674 -0.00004 0.02214 0.03575 0.05764 -1.00910 Item Value Threshold Converged? Maximum Force 0.001473 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.104806 0.001800 NO RMS Displacement 0.026054 0.001200 NO Predicted change in Energy=-3.762923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185698 0.153984 -0.029152 2 6 0 -1.005031 -0.586626 -0.085407 3 6 0 -0.953869 -1.989158 0.034873 4 6 0 0.284127 -2.624831 0.220077 5 6 0 1.461761 -1.876656 0.287163 6 6 0 1.413296 -0.485300 0.161302 7 1 0 0.159365 1.237847 -0.136561 8 1 0 0.329913 -3.708866 0.308094 9 1 0 2.416030 -2.380553 0.431850 10 1 0 2.328595 0.101687 0.205317 11 6 0 -2.200184 -2.795223 -0.047721 12 1 0 -2.756002 -2.750201 0.908794 13 6 0 -2.285111 0.178516 -0.263315 14 1 0 -2.183870 0.961250 -1.044202 15 1 0 -2.604602 0.653319 0.690404 16 1 0 -2.006941 -3.858818 -0.262576 17 16 0 -3.285196 -2.088878 -1.352994 18 8 0 -2.511689 -2.003940 -2.591101 19 8 0 -3.440310 -0.585429 -0.631617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403390 0.000000 3 C 2.428121 1.408609 0.000000 4 C 2.791706 2.430952 1.403929 0.000000 5 C 2.419069 2.808567 2.431374 1.396813 0.000000 6 C 1.397124 2.432989 2.807320 2.419931 1.397878 7 H 1.089489 2.164979 3.417929 3.881113 3.402338 8 H 3.880225 3.418377 2.163364 1.088566 2.153720 9 H 3.407461 3.897356 3.415700 2.156277 1.088796 10 H 2.156321 3.416337 3.895544 3.407927 2.161468 11 C 3.793495 2.511516 1.486561 2.504507 3.790218 12 H 4.238825 2.955570 2.142570 3.119686 4.351900 13 C 2.482001 1.501899 2.561236 3.833199 4.308807 14 H 2.701269 2.169071 3.373753 4.533143 4.808001 15 H 2.924529 2.167482 3.183917 4.394569 4.806110 16 H 4.578726 3.426726 2.166348 2.646634 4.032750 17 S 4.339366 3.010430 2.714996 3.937241 5.026804 18 O 4.300711 3.249199 3.053319 4.013080 4.908045 19 O 3.749350 2.495783 2.932073 4.330817 5.151866 6 7 8 9 10 6 C 0.000000 7 H 2.151813 0.000000 8 H 3.403916 4.969585 0.000000 9 H 2.161170 4.302144 2.476210 0.000000 10 H 1.088239 2.472508 4.304139 2.494089 0.000000 11 C 4.293795 4.673438 2.713437 4.659546 5.382004 12 H 4.803287 5.049422 3.286754 5.207114 5.872076 13 C 3.781424 2.667154 4.719810 5.397483 4.638082 14 H 4.060215 2.528056 5.473371 5.874135 4.760513 15 H 4.209502 2.943648 5.271262 5.871796 4.987589 16 H 4.822687 5.539381 2.410194 4.714887 5.890789 17 S 5.190412 4.940831 4.295648 5.981197 6.224272 18 O 5.028666 4.865025 4.403045 5.793314 5.973438 19 O 4.918967 4.065351 4.985329 6.216925 5.869655 11 12 13 14 15 11 C 0.000000 12 H 1.107196 0.000000 13 C 2.982754 3.189508 0.000000 14 H 3.886429 4.232777 1.110273 0.000000 15 H 3.549764 3.413878 1.112247 1.811270 0.000000 16 H 1.102152 1.778267 4.046905 4.886235 4.650242 17 S 1.838454 2.415177 2.707147 3.257538 3.486879 18 O 2.681781 3.586901 3.198912 3.360463 4.223498 19 O 2.600392 2.743608 1.433088 2.034965 1.995155 16 17 18 19 16 H 0.000000 17 S 2.440417 0.000000 18 O 3.019499 1.462340 0.000000 19 O 3.592466 1.674755 2.591156 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 1.840631 1.321267 -0.223855 2 6 0 0.616470 0.771558 0.186939 3 6 0 0.523779 -0.614603 0.419634 4 6 0 1.657956 -1.424133 0.248401 5 6 0 2.874572 -0.864415 -0.148650 6 6 0 2.966435 0.510032 -0.386386 7 1 0 1.919655 2.389742 -0.421603 8 1 0 1.590450 -2.496717 0.421552 9 1 0 3.747673 -1.502047 -0.277473 10 1 0 3.909982 0.950081 -0.703156 11 6 0 -0.769569 -1.221593 0.830337 12 1 0 -0.956836 -1.045222 1.907234 13 6 0 -0.537713 1.715701 0.366259 14 1 0 -0.607397 2.434844 -0.476761 15 1 0 -0.450223 2.279566 1.320982 16 1 0 -0.799884 -2.311377 0.668504 17 16 0 -2.132377 -0.419947 -0.107764 18 8 0 -1.821111 -0.515258 -1.533410 19 8 0 -1.837734 1.122433 0.474519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0251281 0.7761800 0.6544006 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 344.5914614432 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007495 -0.000767 -0.000823 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.773347550937E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9978 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 0.001553473 -0.000575917 0.000388226 2 6 0.000611902 -0.000356744 0.000804174 3 6 -0.000423914 0.000626086 -0.000110415 4 6 0.001220361 0.000228478 0.000055869 5 6 -0.000972824 -0.000980378 -0.000034460 6 6 -0.001038369 0.000945503 -0.000249314 7 1 -0.000235602 0.000040862 0.000018325 8 1 -0.000162677 0.000044332 -0.000034658 9 1 0.000090410 0.000174759 0.000002891 10 1 0.000134757 -0.000179620 0.000041481 11 6 -0.001032428 0.001628507 -0.002874267 12 1 -0.000063811 -0.001008479 0.000117281 13 6 -0.001920827 0.000566646 0.000277912 14 1 0.000072399 -0.000129630 -0.000526934 15 1 0.000485313 0.000007060 0.000043289 16 1 0.000283080 -0.000426455 0.000470372 17 16 0.002041099 -0.001814102 0.000036987 18 8 -0.000977726 -0.001074262 0.001073890 19 8 0.000335383 0.002283354 0.000499351 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874267 RMS 0.000885688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002243252 RMS 0.000458718 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 18 19 DE= -1.13D-06 DEPred=-3.76D-06 R= 3.01D-01 Trust test= 3.01D-01 RLast= 2.32D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.01221 0.01513 0.01618 0.01787 Eigenvalues --- 0.01955 0.02006 0.02033 0.02110 0.02407 Eigenvalues --- 0.02467 0.04880 0.06040 0.07374 0.08246 Eigenvalues --- 0.09144 0.10381 0.10897 0.11832 0.12798 Eigenvalues --- 0.15120 0.15999 0.16017 0.16080 0.16166 Eigenvalues --- 0.21414 0.21820 0.22007 0.22944 0.24232 Eigenvalues --- 0.24717 0.28846 0.32767 0.34289 0.34339 Eigenvalues --- 0.34783 0.34916 0.34963 0.35031 0.35200 Eigenvalues --- 0.36163 0.36665 0.37505 0.40272 0.45710 Eigenvalues --- 0.52968 0.53766 0.59818 0.60877 0.68180 Eigenvalues --- 0.77546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.61855530D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.55736 -5.49132 5.05069 0.12313 -1.23985 Iteration 1 RMS(Cart)= 0.06606634 RMS(Int)= 0.00758974 Iteration 2 RMS(Cart)= 0.00857359 RMS(Int)= 0.00013343 Iteration 3 RMS(Cart)= 0.00008119 RMS(Int)= 0.00010925 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65202 0.00032 -0.00141 -0.00082 -0.00220 2.64982 R2 2.64018 -0.00101 0.00138 -0.00133 0.00002 2.64021 R3 2.05884 0.00004 -0.00021 -0.00005 -0.00026 2.05857 R4 2.66189 -0.00004 0.00140 -0.00037 0.00121 2.66310 R5 2.83818 0.00113 0.00165 -0.00159 0.00019 2.83837 R6 2.65304 0.00024 0.00008 -0.00116 -0.00106 2.65198 R7 2.80919 0.00009 -0.00207 -0.00002 -0.00209 2.80710 R8 2.63959 -0.00101 0.00076 -0.00107 -0.00034 2.63926 R9 2.05709 -0.00005 0.00004 -0.00025 -0.00021 2.05688 R10 2.64161 0.00032 -0.00079 0.00128 0.00044 2.64204 R11 2.05753 0.00000 0.00031 0.00001 0.00032 2.05784 R12 2.05647 0.00002 -0.00004 0.00011 0.00007 2.05655 R13 2.09230 0.00009 -0.00096 -0.00021 -0.00118 2.09112 R14 2.08276 0.00037 -0.00126 0.00110 -0.00016 2.08260 R15 3.47417 -0.00202 0.00114 -0.00074 0.00041 3.47458 R16 2.09811 0.00029 -0.00145 0.00079 -0.00066 2.09745 R17 2.10184 -0.00010 -0.00200 0.00041 -0.00159 2.10025 R18 2.70814 -0.00030 0.00367 -0.00031 0.00330 2.71144 R19 2.76342 -0.00149 -0.00111 -0.00148 -0.00259 2.76083 R20 3.16483 0.00224 -0.00421 0.00208 -0.00231 3.16251 A1 2.10540 0.00005 -0.00288 0.00067 -0.00212 2.10328 A2 2.09502 -0.00026 0.00129 -0.00104 0.00021 2.09523 A3 2.08275 0.00021 0.00159 0.00036 0.00191 2.08467 A4 2.08428 -0.00021 0.00217 -0.00069 0.00139 2.08567 A5 2.04772 0.00032 0.01676 -0.00216 0.01426 2.06198 A6 2.15115 -0.00011 -0.01900 0.00286 -0.01571 2.13545 A7 2.08762 0.00001 0.00047 0.00059 0.00102 2.08863 A8 2.09983 0.00039 -0.01127 0.00194 -0.00901 2.09082 A9 2.09568 -0.00040 0.01066 -0.00252 0.00787 2.10355 A10 2.10279 -0.00004 -0.00261 0.00014 -0.00241 2.10038 A11 2.09284 -0.00015 0.00115 -0.00043 0.00069 2.09353 A12 2.08755 0.00019 0.00147 0.00029 0.00172 2.08926 A13 2.09391 0.00011 0.00173 -0.00044 0.00128 2.09519 A14 2.09141 0.00015 -0.00017 0.00009 -0.00008 2.09133 A15 2.09786 -0.00026 -0.00156 0.00035 -0.00121 2.09665 A16 2.09229 0.00009 0.00112 -0.00028 0.00084 2.09313 A17 2.09178 0.00019 0.00024 0.00006 0.00030 2.09208 A18 2.09910 -0.00028 -0.00137 0.00022 -0.00115 2.09796 A19 1.92925 -0.00018 0.00572 0.00028 0.00591 1.93516 A20 1.96828 0.00003 0.00319 -0.00162 0.00152 1.96980 A21 1.90277 0.00029 -0.01898 0.00627 -0.01250 1.89027 A22 1.87095 -0.00045 -0.00120 -0.00201 -0.00317 1.86778 A23 1.87703 0.00019 0.00599 -0.00017 0.00586 1.88288 A24 1.91329 0.00013 0.00597 -0.00289 0.00292 1.91621 A25 1.94416 -0.00015 0.00794 -0.00086 0.00688 1.95104 A26 1.93985 -0.00017 -0.00363 -0.00070 -0.00429 1.93555 A27 2.03298 -0.00034 -0.00111 0.00035 -0.00041 2.03257 A28 1.90533 0.00023 -0.00117 0.00141 0.00024 1.90557 A29 1.84270 0.00021 -0.02008 0.00189 -0.01831 1.82439 A30 1.78890 0.00030 0.01794 -0.00193 0.01587 1.80478 A31 1.88731 -0.00037 -0.00933 0.00173 -0.00745 1.87986 A32 1.66469 0.00021 0.01935 -0.00009 0.01925 1.68394 A33 1.94071 0.00039 0.01455 -0.00352 0.01097 1.95168 A34 2.11132 0.00007 0.03233 -0.00363 0.02871 2.14003 D1 -0.01418 -0.00007 0.00150 -0.00060 0.00086 -0.01331 D2 3.11934 0.00005 -0.00588 0.00092 -0.00500 3.11434 D3 3.12502 -0.00003 0.00202 -0.00220 -0.00019 3.12483 D4 -0.02465 0.00008 -0.00536 -0.00067 -0.00605 -0.03070 D5 0.00870 0.00001 0.00301 -0.00201 0.00100 0.00970 D6 -3.13903 0.00003 0.00175 -0.00157 0.00020 -3.13883 D7 -3.13052 -0.00002 0.00250 -0.00042 0.00206 -3.12846 D8 0.00494 -0.00001 0.00124 0.00002 0.00125 0.00619 D9 0.00911 0.00009 -0.00547 0.00270 -0.00272 0.00638 D10 -3.12130 0.00010 0.00472 0.00176 0.00652 -3.11478 D11 -3.12390 -0.00004 0.00203 0.00110 0.00324 -3.12066 D12 0.02887 -0.00002 0.01222 0.00016 0.01249 0.04136 D13 0.77898 0.00035 -0.17570 0.02372 -0.15195 0.62703 D14 -1.34993 0.00029 -0.17717 0.02301 -0.15404 -1.50397 D15 2.89359 0.00026 -0.19724 0.02583 -0.17135 2.72224 D16 -2.37102 0.00048 -0.18318 0.02529 -0.15790 -2.52892 D17 1.78325 0.00041 -0.18465 0.02458 -0.15999 1.62326 D18 -0.25641 0.00038 -0.20472 0.02741 -0.17730 -0.43371 D19 0.00134 -0.00006 0.00502 -0.00221 0.00278 0.00411 D20 -3.13569 -0.00002 0.00531 -0.00155 0.00374 -3.13195 D21 3.13177 -0.00006 -0.00538 -0.00124 -0.00665 3.12512 D22 -0.00525 -0.00003 -0.00509 -0.00059 -0.00569 -0.01094 D23 -1.36902 -0.00022 0.08209 -0.02096 0.06117 -1.30785 D24 2.82009 0.00047 0.07744 -0.01749 0.06004 2.88013 D25 0.69069 0.00008 0.08116 -0.01719 0.06415 0.75484 D26 1.78381 -0.00021 0.09244 -0.02192 0.07054 1.85435 D27 -0.31027 0.00048 0.08779 -0.01846 0.06941 -0.24086 D28 -2.43966 0.00009 0.09151 -0.01816 0.07352 -2.36615 D29 -0.00690 0.00000 -0.00050 -0.00041 -0.00091 -0.00780 D30 3.14075 0.00001 0.00003 0.00002 0.00006 3.14081 D31 3.13014 -0.00004 -0.00079 -0.00106 -0.00187 3.12827 D32 -0.00540 -0.00002 -0.00026 -0.00063 -0.00090 -0.00630 D33 0.00190 0.00003 -0.00353 0.00252 -0.00099 0.00091 D34 -3.13353 0.00001 -0.00226 0.00207 -0.00018 -3.13371 D35 3.13742 0.00001 -0.00405 0.00209 -0.00196 3.13547 D36 0.00199 -0.00001 -0.00279 0.00164 -0.00115 0.00084 D37 0.94072 0.00085 0.00752 0.00755 0.01509 0.95581 D38 -1.05578 0.00043 -0.01362 0.01096 -0.00263 -1.05841 D39 3.03303 0.00090 0.00709 0.01131 0.01847 3.05150 D40 1.03653 0.00049 -0.01404 0.01472 0.00075 1.03729 D41 -1.22159 0.00053 0.01221 0.00731 0.01952 -1.20207 D42 3.06510 0.00012 -0.00893 0.01072 0.00180 3.06690 D43 -0.37296 0.00028 0.28547 -0.03328 0.25228 -0.12068 D44 1.79457 0.00002 0.27910 -0.03267 0.24661 2.04118 D45 -2.49436 0.00047 0.27743 -0.03121 0.24636 -2.24800 D46 0.94267 -0.00028 -0.17471 0.01410 -0.16037 0.78230 D47 -1.00910 -0.00007 -0.17737 0.01314 -0.16407 -1.17317 Item Value Threshold Converged? Maximum Force 0.002243 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.287040 0.001800 NO RMS Displacement 0.071139 0.001200 NO Predicted change in Energy=-1.306112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189312 0.159393 -0.039487 2 6 0 -1.004192 -0.575793 -0.075361 3 6 0 -0.958942 -1.978870 0.048380 4 6 0 0.277318 -2.622161 0.213525 5 6 0 1.458766 -1.878814 0.260472 6 6 0 1.415717 -0.487154 0.133421 7 1 0 0.166076 1.242875 -0.149992 8 1 0 0.318395 -3.706354 0.300524 9 1 0 2.413376 -2.386628 0.389645 10 1 0 2.335405 0.093959 0.162275 11 6 0 -2.216001 -2.767082 -0.023023 12 1 0 -2.798526 -2.665939 0.912358 13 6 0 -2.295290 0.176398 -0.227929 14 1 0 -2.182225 1.058298 -0.892308 15 1 0 -2.678662 0.510476 0.760320 16 1 0 -2.038117 -3.843691 -0.177357 17 16 0 -3.237660 -2.101346 -1.399145 18 8 0 -2.420115 -2.121851 -2.609776 19 8 0 -3.398653 -0.553594 -0.783312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402226 0.000000 3 C 2.428658 1.409250 0.000000 4 C 2.794424 2.431738 1.403366 0.000000 5 C 2.419871 2.806566 2.429055 1.396634 0.000000 6 C 1.397137 2.430516 2.805612 2.420872 1.398110 7 H 1.089350 2.163943 3.418283 3.883686 3.403596 8 H 3.882817 3.419201 2.163184 1.088453 2.154519 9 H 3.407761 3.895526 3.413979 2.156208 1.088963 10 H 2.156549 3.414374 3.893882 3.408175 2.161012 11 C 3.788148 2.504590 1.485454 2.508705 3.791214 12 H 4.220863 2.926420 2.145365 3.154537 4.378248 13 C 2.491795 1.501998 2.550951 3.826895 4.307593 14 H 2.675728 2.173802 3.406715 4.562674 4.817919 15 H 2.998037 2.163837 3.108238 4.341684 4.803838 16 H 4.583135 3.429076 2.166364 2.646916 4.034926 17 S 4.324783 3.011328 2.702385 3.902182 4.986007 18 O 4.315041 3.289133 3.036654 3.936685 4.831471 19 O 3.732977 2.497024 2.945389 4.334215 5.142005 6 7 8 9 10 6 C 0.000000 7 H 2.152888 0.000000 8 H 3.405185 4.972024 0.000000 9 H 2.160781 4.302889 2.477612 0.000000 10 H 1.088279 2.474572 4.304628 2.492206 0.000000 11 C 4.290912 4.665851 2.722146 4.663279 5.379144 12 H 4.807671 5.019589 3.342455 5.245490 5.876811 13 C 3.787142 2.683611 4.710241 5.396483 4.647837 14 H 4.047929 2.469740 5.511611 5.884765 4.738256 15 H 4.260541 3.075323 5.193786 5.870218 5.066756 16 H 4.826168 5.543678 2.408398 4.718083 5.894755 17 S 5.158323 4.932505 4.255638 5.934253 6.190028 18 O 4.991090 4.905130 4.298830 5.694671 5.933722 19 O 4.901324 4.041743 4.993100 6.206088 5.847468 11 12 13 14 15 11 C 0.000000 12 H 1.106573 0.000000 13 C 2.951669 3.103607 0.000000 14 H 3.923051 4.184087 1.109924 0.000000 15 H 3.401481 3.182310 1.111404 1.810452 0.000000 16 H 1.102065 1.775613 4.028623 4.955948 4.499812 17 S 1.838669 2.419639 2.729088 3.369596 3.434731 18 O 2.673813 3.583944 3.312209 3.622105 4.284103 19 O 2.622258 2.774428 1.434834 2.022319 2.008340 16 17 18 19 16 H 0.000000 17 S 2.442834 0.000000 18 O 3.004549 1.460968 0.000000 19 O 3.611506 1.673531 2.598642 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 1.844000 1.313117 -0.252402 2 6 0 0.623218 0.790765 0.198238 3 6 0 0.515124 -0.588614 0.465851 4 6 0 1.630802 -1.420668 0.285900 5 6 0 2.845366 -0.887526 -0.151344 6 6 0 2.952782 0.480037 -0.421427 7 1 0 1.933143 2.375341 -0.476937 8 1 0 1.549952 -2.488144 0.482596 9 1 0 3.705914 -1.540808 -0.287434 10 1 0 3.895918 0.896979 -0.769285 11 6 0 -0.784245 -1.154599 0.910686 12 1 0 -0.986047 -0.895683 1.967446 13 6 0 -0.523984 1.740038 0.395234 14 1 0 -0.528384 2.545089 -0.368838 15 1 0 -0.490641 2.197565 1.407546 16 1 0 -0.820906 -2.253465 0.835210 17 16 0 -2.118095 -0.415190 -0.116359 18 8 0 -1.782718 -0.652548 -1.518362 19 8 0 -1.840757 1.173907 0.329240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9915644 0.7842543 0.6591061 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 344.6070538576 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.018394 0.002069 0.001775 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.772475748475E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9978 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 0.001341865 -0.000331861 0.000241403 2 6 -0.000691613 -0.000515861 0.000144617 3 6 -0.000128707 0.000789711 -0.000003399 4 6 0.000909174 0.000121874 0.000088381 5 6 -0.000567605 -0.000723495 -0.000006289 6 6 -0.000721690 0.000772649 -0.000123178 7 1 -0.000146709 0.000107279 0.000023218 8 1 -0.000116014 0.000014342 -0.000015464 9 1 0.000068685 0.000144341 0.000016607 10 1 0.000111960 -0.000131651 0.000016305 11 6 -0.000833728 0.001568035 -0.001841012 12 1 -0.000097303 -0.000867470 0.000134727 13 6 -0.000836636 -0.000191979 -0.000089091 14 1 0.000081708 -0.000007470 -0.000425089 15 1 0.000184565 -0.000040555 0.000091657 16 1 0.000125819 -0.000421315 0.000261030 17 16 0.001567113 -0.000211267 -0.000257088 18 8 -0.000918064 -0.000770512 0.001055892 19 8 0.000667181 0.000695206 0.000686773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841012 RMS 0.000612517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001385115 RMS 0.000297701 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 15 16 17 18 19 20 DE= 8.72D-05 DEPred=-1.31D-04 R=-6.67D-01 Trust test=-6.67D-01 RLast= 6.53D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.01229 0.01513 0.01649 0.01786 Eigenvalues --- 0.01948 0.02016 0.02027 0.02075 0.02236 Eigenvalues --- 0.02412 0.04612 0.05456 0.06462 0.08212 Eigenvalues --- 0.08561 0.09922 0.10856 0.11698 0.12757 Eigenvalues --- 0.14847 0.15584 0.16000 0.16034 0.16095 Eigenvalues --- 0.21486 0.21863 0.22007 0.22757 0.23828 Eigenvalues --- 0.24575 0.24761 0.29868 0.33141 0.34626 Eigenvalues --- 0.34795 0.34870 0.34964 0.35013 0.35718 Eigenvalues --- 0.36024 0.36524 0.37341 0.40121 0.45530 Eigenvalues --- 0.52916 0.53281 0.56791 0.61018 0.68280 Eigenvalues --- 0.74473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.03686347D-05. DidBck=T Rises=F RFO-DIIS coefs: -1.59448 1.66894 0.00000 -1.33419 2.25973 Iteration 1 RMS(Cart)= 0.08303554 RMS(Int)= 0.02702611 Iteration 2 RMS(Cart)= 0.03018752 RMS(Int)= 0.00089473 Iteration 3 RMS(Cart)= 0.00100358 RMS(Int)= 0.00031041 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00031041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64982 0.00058 0.00291 0.00403 0.00692 2.65674 R2 2.64021 -0.00071 -0.00274 -0.00248 -0.00520 2.63501 R3 2.05857 0.00011 0.00069 0.00019 0.00088 2.05945 R4 2.66310 -0.00045 -0.00391 -0.00020 -0.00466 2.65843 R5 2.83837 -0.00003 0.00071 0.00181 0.00221 2.84057 R6 2.65198 0.00034 0.00307 0.00087 0.00392 2.65589 R7 2.80710 0.00019 0.00374 0.00123 0.00475 2.81185 R8 2.63926 -0.00058 -0.00204 -0.00235 -0.00436 2.63490 R9 2.05688 -0.00002 0.00020 -0.00026 -0.00006 2.05682 R10 2.64204 0.00028 0.00286 -0.00028 0.00263 2.64467 R11 2.05784 -0.00001 -0.00019 -0.00023 -0.00042 2.05742 R12 2.05655 0.00002 0.00009 0.00005 0.00014 2.05668 R13 2.09112 0.00009 0.00180 0.00197 0.00378 2.09490 R14 2.08260 0.00040 0.00254 0.00193 0.00447 2.08707 R15 3.47458 -0.00139 -0.00974 -0.01126 -0.02108 3.45350 R16 2.09745 0.00026 0.00212 0.00096 0.00308 2.10054 R17 2.10025 0.00001 0.00084 0.00114 0.00199 2.10223 R18 2.71144 -0.00071 -0.00950 -0.00028 -0.00949 2.70196 R19 2.76083 -0.00138 -0.00036 -0.00044 -0.00080 2.76003 R20 3.16251 0.00055 0.00458 0.01123 0.01654 3.17906 A1 2.10328 0.00006 0.00077 0.00260 0.00327 2.10656 A2 2.09523 -0.00017 -0.00227 -0.00232 -0.00453 2.09070 A3 2.08467 0.00012 0.00150 -0.00028 0.00126 2.08593 A4 2.08567 -0.00016 0.00006 -0.00310 -0.00290 2.08277 A5 2.06198 0.00017 -0.00569 -0.01215 -0.01744 2.04454 A6 2.13545 -0.00001 0.00573 0.01535 0.02042 2.15586 A7 2.08863 0.00006 -0.00057 -0.00037 -0.00082 2.08782 A8 2.09082 -0.00001 0.00569 0.01119 0.01634 2.10716 A9 2.10355 -0.00005 -0.00506 -0.01067 -0.01535 2.08820 A10 2.10038 -0.00002 0.00085 0.00225 0.00300 2.10339 A11 2.09353 -0.00011 -0.00195 -0.00194 -0.00384 2.08969 A12 2.08926 0.00013 0.00110 -0.00030 0.00084 2.09011 A13 2.09519 0.00004 -0.00061 -0.00071 -0.00134 2.09385 A14 2.09133 0.00014 0.00222 0.00145 0.00367 2.09500 A15 2.09665 -0.00018 -0.00160 -0.00072 -0.00232 2.09433 A16 2.09313 0.00002 -0.00052 -0.00064 -0.00119 2.09194 A17 2.09208 0.00017 0.00228 0.00153 0.00383 2.09591 A18 2.09796 -0.00019 -0.00177 -0.00088 -0.00263 2.09532 A19 1.93516 -0.00002 -0.00445 -0.00487 -0.00943 1.92572 A20 1.96980 0.00004 -0.00132 -0.00525 -0.00696 1.96285 A21 1.89027 0.00020 0.01076 0.01751 0.02836 1.91863 A22 1.86778 -0.00038 -0.00964 -0.00559 -0.01528 1.85250 A23 1.88288 0.00014 -0.00023 -0.00056 -0.00109 1.88179 A24 1.91621 0.00002 0.00481 -0.00144 0.00352 1.91974 A25 1.95104 -0.00006 -0.00617 -0.00764 -0.01359 1.93745 A26 1.93555 -0.00014 0.00202 -0.00034 0.00144 1.93699 A27 2.03257 -0.00009 -0.00936 0.00729 -0.00194 2.03063 A28 1.90557 0.00019 0.00126 0.00156 0.00277 1.90833 A29 1.82439 0.00005 0.01854 0.00886 0.02705 1.85144 A30 1.80478 0.00009 -0.00515 -0.00944 -0.01433 1.79045 A31 1.87986 -0.00018 0.00152 0.00671 0.00820 1.88806 A32 1.68394 -0.00010 -0.01838 -0.00309 -0.01996 1.66398 A33 1.95168 0.00045 0.00284 -0.01097 -0.00836 1.94332 A34 2.14003 0.00016 -0.02647 -0.01165 -0.03695 2.10308 D1 -0.01331 -0.00003 0.00170 0.00123 0.00312 -0.01020 D2 3.11434 -0.00003 0.01210 0.00943 0.02160 3.13594 D3 3.12483 0.00001 0.00275 0.00165 0.00450 3.12933 D4 -0.03070 0.00001 0.01315 0.00986 0.02299 -0.00771 D5 0.00970 0.00001 0.00031 -0.00201 -0.00173 0.00797 D6 -3.13883 0.00002 -0.00003 -0.00032 -0.00041 -3.13924 D7 -3.12846 -0.00003 -0.00072 -0.00243 -0.00310 -3.13156 D8 0.00619 -0.00002 -0.00107 -0.00074 -0.00178 0.00441 D9 0.00638 0.00004 -0.00254 0.00063 -0.00213 0.00425 D10 -3.11478 0.00004 -0.01034 -0.00702 -0.01775 -3.13253 D11 -3.12066 0.00003 -0.01344 -0.00770 -0.02153 3.14099 D12 0.04136 0.00003 -0.02124 -0.01534 -0.03715 0.00421 D13 0.62703 0.00023 0.11696 0.11434 0.23099 0.85803 D14 -1.50397 0.00013 0.11825 0.11794 0.23590 -1.26808 D15 2.72224 0.00018 0.12998 0.12555 0.25492 2.97716 D16 -2.52892 0.00023 0.12771 0.12262 0.25011 -2.27881 D17 1.62326 0.00013 0.12900 0.12622 0.25501 1.87827 D18 -0.43371 0.00018 0.14073 0.13384 0.27404 -0.15967 D19 0.00411 -0.00002 0.00134 -0.00173 -0.00025 0.00386 D20 -3.13195 -0.00001 0.00031 -0.00279 -0.00243 -3.13438 D21 3.12512 -0.00002 0.00914 0.00623 0.01557 3.14070 D22 -0.01094 -0.00001 0.00810 0.00517 0.01339 0.00245 D23 -1.30785 -0.00022 -0.04635 -0.05846 -0.10488 -1.41273 D24 2.88013 0.00025 -0.02996 -0.04424 -0.07435 2.80578 D25 0.75484 0.00006 -0.04276 -0.05128 -0.09439 0.66045 D26 1.85435 -0.00022 -0.05420 -0.06629 -0.12067 1.73367 D27 -0.24086 0.00024 -0.03780 -0.05208 -0.09014 -0.33100 D28 -2.36615 0.00006 -0.05060 -0.05912 -0.11019 -2.47634 D29 -0.00780 -0.00001 0.00068 0.00094 0.00164 -0.00616 D30 3.14081 -0.00001 -0.00008 -0.00116 -0.00128 3.13952 D31 3.12827 -0.00001 0.00170 0.00199 0.00381 3.13208 D32 -0.00630 -0.00002 0.00094 -0.00010 0.00089 -0.00542 D33 0.00091 0.00001 -0.00152 0.00093 -0.00066 0.00025 D34 -3.13371 0.00000 -0.00119 -0.00078 -0.00201 -3.13572 D35 3.13547 0.00001 -0.00074 0.00304 0.00229 3.13776 D36 0.00084 0.00000 -0.00041 0.00133 0.00094 0.00178 D37 0.95581 0.00057 0.00643 0.00962 0.01617 0.97198 D38 -1.05841 0.00017 0.01049 0.02092 0.03116 -1.02724 D39 3.05150 0.00074 0.00694 0.01336 0.02046 3.07196 D40 1.03729 0.00035 0.01100 0.02466 0.03544 1.07273 D41 -1.20207 0.00038 -0.00200 0.00561 0.00355 -1.19852 D42 3.06690 -0.00001 0.00206 0.01692 0.01854 3.08544 D43 -0.12068 -0.00001 -0.17929 -0.16951 -0.34920 -0.46988 D44 2.04118 -0.00011 -0.17861 -0.16781 -0.34697 1.69421 D45 -2.24800 0.00016 -0.17262 -0.16644 -0.33950 -2.58750 D46 0.78230 -0.00002 0.10594 0.09358 0.19963 0.98193 D47 -1.17317 0.00010 0.11143 0.09070 0.20216 -0.97102 Item Value Threshold Converged? Maximum Force 0.001385 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.438737 0.001800 NO RMS Displacement 0.108108 0.001200 NO Predicted change in Energy=-2.432063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188550 0.156887 -0.008014 2 6 0 -1.003449 -0.584577 -0.084754 3 6 0 -0.951421 -1.986206 0.023716 4 6 0 0.287313 -2.622915 0.211866 5 6 0 1.461695 -1.876005 0.296138 6 6 0 1.412862 -0.481719 0.185780 7 1 0 0.158125 1.242161 -0.102614 8 1 0 0.330373 -3.707728 0.289261 9 1 0 2.416853 -2.377198 0.443898 10 1 0 2.329327 0.102223 0.245879 11 6 0 -2.192495 -2.802278 -0.064646 12 1 0 -2.723156 -2.803085 0.908662 13 6 0 -2.278291 0.185592 -0.287552 14 1 0 -2.177310 0.910101 -1.124477 15 1 0 -2.566158 0.730416 0.638653 16 1 0 -1.985487 -3.860772 -0.302347 17 16 0 -3.318807 -2.089797 -1.315084 18 8 0 -2.594705 -1.996472 -2.580057 19 8 0 -3.447839 -0.586507 -0.571076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405888 0.000000 3 C 2.427630 1.406783 0.000000 4 C 2.790233 2.430817 1.405439 0.000000 5 C 2.417862 2.808879 2.430943 1.394327 0.000000 6 C 1.394386 2.433584 2.807059 2.419145 1.399499 7 H 1.089814 2.164843 3.416051 3.880000 3.403125 8 H 3.878625 3.416584 2.162671 1.088423 2.152938 9 H 3.404577 3.897619 3.416825 2.156191 1.088740 10 H 2.156473 3.418831 3.895407 3.405489 2.160717 11 C 3.798584 2.516433 1.487968 2.501615 3.786984 12 H 4.252030 2.977590 2.142304 3.095304 4.329854 13 C 2.482795 1.503166 2.564016 3.836593 4.310263 14 H 2.722337 2.166342 3.348096 4.510253 4.798218 15 H 2.887132 2.166698 3.219559 4.423717 4.809818 16 H 4.577625 3.427127 2.165550 2.638622 4.022505 17 S 4.365498 3.023290 2.721697 3.952201 5.049251 18 O 4.358769 3.279036 3.078981 4.061194 4.974071 19 O 3.754065 2.492299 2.923190 4.325658 5.149601 6 7 8 9 10 6 C 0.000000 7 H 2.151580 0.000000 8 H 3.404354 4.968364 0.000000 9 H 2.160431 4.301196 2.479440 0.000000 10 H 1.088351 2.476898 4.302723 2.488855 0.000000 11 C 4.294917 4.678071 2.703693 4.656759 5.383254 12 H 4.797702 5.068380 3.244391 5.178521 5.865806 13 C 3.780735 2.662079 4.721841 5.398823 4.639142 14 H 4.067342 2.570745 5.441643 5.862804 4.779155 15 H 4.184133 2.869335 5.311223 5.875849 4.951230 16 H 4.817162 5.538492 2.395127 4.705154 5.884174 17 S 5.217969 4.965993 4.302108 6.006198 6.256434 18 O 5.099503 4.919811 4.440435 5.865575 6.052811 19 O 4.920389 4.070193 4.975650 6.215413 5.875152 11 12 13 14 15 11 C 0.000000 12 H 1.108571 0.000000 13 C 2.997401 3.249772 0.000000 14 H 3.860730 4.268414 1.111556 0.000000 15 H 3.621351 3.547278 1.112455 1.814419 0.000000 16 H 1.104429 1.769011 4.056971 4.844990 4.722464 17 S 1.827513 2.410109 2.704791 3.215391 3.512431 18 O 2.671776 3.583055 3.180739 3.277361 4.218628 19 O 2.596537 2.761885 1.429814 2.039690 1.993763 16 17 18 19 16 H 0.000000 17 S 2.437156 0.000000 18 O 3.005781 1.460544 0.000000 19 O 3.596039 1.682284 2.598431 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 1.860418 1.318390 -0.211688 2 6 0 0.625838 0.768437 0.175460 3 6 0 0.526955 -0.617800 0.393651 4 6 0 1.661785 -1.429979 0.226960 5 6 0 2.883188 -0.871570 -0.147873 6 6 0 2.983452 0.506838 -0.368186 7 1 0 1.942603 2.389728 -0.393830 8 1 0 1.585649 -2.503613 0.388755 9 1 0 3.757788 -1.507806 -0.272910 10 1 0 3.934844 0.943404 -0.666128 11 6 0 -0.767087 -1.234282 0.792966 12 1 0 -0.934283 -1.108070 1.881564 13 6 0 -0.530080 1.717254 0.327477 14 1 0 -0.622647 2.378197 -0.561422 15 1 0 -0.415153 2.342006 1.240731 16 1 0 -0.792993 -2.321842 0.602426 17 16 0 -2.144820 -0.413420 -0.083299 18 8 0 -1.883318 -0.491744 -1.518106 19 8 0 -1.817370 1.124117 0.515729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410217 0.7702705 0.6479139 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 344.3510295928 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 -0.020904 -0.004615 0.000251 Ang= -2.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.775779025490E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556722 -0.000076317 0.000150203 2 6 0.001325981 -0.000165112 0.000321997 3 6 -0.001003971 0.000406527 -0.000319713 4 6 0.000307400 -0.000215002 0.000168349 5 6 0.000056569 -0.000142666 0.000067531 6 6 0.000046501 0.000104254 0.000009623 7 1 -0.000035039 -0.000070969 0.000001765 8 1 0.000060041 -0.000099360 -0.000007866 9 1 0.000045713 -0.000060400 -0.000047751 10 1 -0.000015097 0.000036769 0.000001410 11 6 0.000689262 -0.000588893 0.000177771 12 1 -0.000142823 -0.000161531 0.000009099 13 6 -0.000373870 0.000823141 0.000241092 14 1 -0.000087435 -0.000303559 -0.000032090 15 1 0.000024872 0.000000477 -0.000273028 16 1 0.000253925 0.000172230 -0.000336577 17 16 -0.000513592 0.000045880 0.000771733 18 8 0.000020244 -0.000318758 -0.000511407 19 8 -0.000101959 0.000613289 -0.000392142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325981 RMS 0.000366751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844210 RMS 0.000192508 Search for a local minimum. Step number 21 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 18 19 20 21 DE= -3.30D-04 DEPred=-2.43D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 9.43D-01 DXNew= 1.2000D+00 2.8282D+00 Trust test= 1.36D+00 RLast= 9.43D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00016 0.01029 0.01269 0.01520 0.01699 Eigenvalues --- 0.01794 0.01964 0.02002 0.02040 0.02175 Eigenvalues --- 0.02410 0.04795 0.05328 0.06892 0.08224 Eigenvalues --- 0.08811 0.09975 0.10873 0.11866 0.12804 Eigenvalues --- 0.15120 0.15725 0.16000 0.16042 0.16095 Eigenvalues --- 0.21139 0.21657 0.22008 0.23029 0.23692 Eigenvalues --- 0.24609 0.25063 0.29828 0.33134 0.34559 Eigenvalues --- 0.34789 0.34871 0.34964 0.35014 0.35981 Eigenvalues --- 0.36392 0.36592 0.37297 0.40103 0.45699 Eigenvalues --- 0.53023 0.53648 0.55535 0.60810 0.66371 Eigenvalues --- 0.75362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.03679764D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.34194 3.24521 -1.12713 0.00000 -4.46002 Iteration 1 RMS(Cart)= 0.11211031 RMS(Int)= 0.10751132 Iteration 2 RMS(Cart)= 0.07745443 RMS(Int)= 0.04414292 Iteration 3 RMS(Cart)= 0.04967778 RMS(Int)= 0.01478806 Iteration 4 RMS(Cart)= 0.00288643 RMS(Int)= 0.01458276 Iteration 5 RMS(Cart)= 0.00003833 RMS(Int)= 0.01458274 Iteration 6 RMS(Cart)= 0.00000107 RMS(Int)= 0.01458274 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.01458274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65674 -0.00052 0.00581 0.00142 0.00338 2.66012 R2 2.63501 0.00012 -0.00584 0.00000 -0.00383 2.63118 R3 2.05945 -0.00007 0.00052 0.00031 0.00083 2.06028 R4 2.65843 0.00010 -0.00358 -0.00342 -0.01207 2.64636 R5 2.84057 0.00084 0.00417 0.00212 -0.00614 2.83444 R6 2.65589 0.00052 0.00285 0.00654 0.00740 2.66329 R7 2.81185 -0.00022 0.00606 0.00027 0.01991 2.83176 R8 2.63490 0.00003 -0.00515 0.00025 -0.00102 2.63387 R9 2.05682 0.00010 -0.00029 0.00108 0.00078 2.05761 R10 2.64467 0.00021 0.00194 0.00159 0.00945 2.65412 R11 2.05742 0.00006 -0.00059 0.00027 -0.00032 2.05710 R12 2.05668 0.00001 0.00014 0.00004 0.00018 2.05687 R13 2.09490 0.00008 0.00394 0.00152 0.00546 2.10036 R14 2.08707 -0.00005 0.00672 0.00004 0.00675 2.09382 R15 3.45350 0.00033 -0.02683 0.00355 -0.01209 3.44141 R16 2.10054 -0.00018 0.00404 -0.00114 0.00290 2.10344 R17 2.10223 -0.00023 0.00287 -0.00132 0.00155 2.10378 R18 2.70196 0.00022 -0.01069 -0.00288 -0.02656 2.67540 R19 2.76003 0.00043 0.00122 0.00246 0.00368 2.76371 R20 3.17906 0.00046 0.03554 -0.00178 0.03087 3.20993 A1 2.10656 0.00006 0.00529 0.00141 -0.00237 2.10418 A2 2.09070 -0.00007 -0.00592 -0.00104 -0.00242 2.08827 A3 2.08593 0.00001 0.00062 -0.00036 0.00480 2.09073 A4 2.08277 0.00015 -0.00424 0.00146 0.00849 2.09127 A5 2.04454 -0.00012 -0.02711 -0.00756 0.00205 2.04659 A6 2.15586 -0.00003 0.03138 0.00604 -0.01158 2.14428 A7 2.08782 -0.00010 -0.00177 -0.00286 -0.00509 2.08273 A8 2.10716 0.00029 0.02906 0.01017 0.01658 2.12374 A9 2.08820 -0.00019 -0.02701 -0.00728 -0.01193 2.07627 A10 2.10339 -0.00007 0.00501 0.00194 0.00160 2.10498 A11 2.08969 0.00009 -0.00428 -0.00060 -0.00220 2.08749 A12 2.09011 -0.00002 -0.00073 -0.00133 0.00061 2.09072 A13 2.09385 -0.00007 -0.00234 -0.00110 -0.00070 2.09315 A14 2.09500 0.00000 0.00332 0.00100 0.00295 2.09796 A15 2.09433 0.00007 -0.00097 0.00009 -0.00224 2.09208 A16 2.09194 0.00004 -0.00189 -0.00085 -0.00189 2.09005 A17 2.09591 -0.00006 0.00350 0.00061 0.00368 2.09959 A18 2.09532 0.00002 -0.00159 0.00023 -0.00179 2.09353 A19 1.92572 -0.00007 -0.01607 -0.00147 -0.01701 1.90871 A20 1.96285 0.00003 -0.01575 -0.00108 -0.01129 1.95155 A21 1.91863 0.00003 0.05211 0.00846 0.04803 1.96665 A22 1.85250 0.00010 -0.01437 0.00206 -0.01410 1.83839 A23 1.88179 -0.00013 -0.00123 -0.00691 -0.00686 1.87494 A24 1.91974 0.00003 -0.00658 -0.00168 -0.00219 1.91755 A25 1.93745 -0.00003 -0.02043 -0.00357 -0.01432 1.92313 A26 1.93699 0.00019 0.00163 0.00925 0.03484 1.97183 A27 2.03063 -0.00010 -0.00037 -0.00755 -0.08202 1.94862 A28 1.90833 0.00001 0.00136 0.00157 -0.00113 1.90720 A29 1.85144 0.00001 0.03918 0.01180 0.07277 1.92421 A30 1.79045 -0.00008 -0.01952 -0.01148 -0.00591 1.78455 A31 1.88806 -0.00012 0.01344 0.00032 0.00611 1.89417 A32 1.66398 0.00028 -0.01555 -0.00440 -0.05744 1.60654 A33 1.94332 -0.00003 -0.03637 0.00757 -0.02220 1.92112 A34 2.10308 0.00002 -0.06114 -0.01637 -0.14236 1.96072 D1 -0.01020 0.00001 0.00260 0.00246 0.00569 -0.00451 D2 3.13594 0.00010 0.03168 0.01503 0.04879 -3.09845 D3 3.12933 -0.00002 0.00128 0.00626 0.00747 3.13681 D4 -0.00771 0.00007 0.03036 0.01883 0.05058 0.04287 D5 0.00797 0.00002 -0.00676 0.00473 -0.00183 0.00615 D6 -3.13924 -0.00001 -0.00307 0.00129 -0.00204 -3.14128 D7 -3.13156 0.00004 -0.00544 0.00094 -0.00361 -3.13517 D8 0.00441 0.00001 -0.00176 -0.00249 -0.00382 0.00059 D9 0.00425 -0.00003 0.00462 -0.00798 -0.00457 -0.00032 D10 -3.13253 -0.00005 -0.02310 -0.01617 -0.04190 3.10875 D11 3.14099 -0.00013 -0.02614 -0.02143 -0.05015 3.09084 D12 0.00421 -0.00014 -0.05385 -0.02963 -0.08748 -0.08327 D13 0.85803 0.00021 0.35225 0.10271 0.46453 1.32255 D14 -1.26808 0.00009 0.36353 0.09680 0.45188 -0.81620 D15 2.97716 0.00012 0.38808 0.11001 0.48979 -2.81623 D16 -2.27881 0.00030 0.38248 0.11588 0.50899 -1.76982 D17 1.87827 0.00018 0.39376 0.10996 0.49634 2.37461 D18 -0.15967 0.00021 0.41831 0.12317 0.53425 0.37458 D19 0.00386 0.00002 -0.00774 0.00639 -0.00037 0.00349 D20 -3.13438 0.00002 -0.00876 0.00454 -0.00391 -3.13829 D21 3.14070 0.00004 0.02027 0.01455 0.03602 -3.10647 D22 0.00245 0.00004 0.01925 0.01269 0.03248 0.03493 D23 -1.41273 -0.00002 -0.18761 -0.03621 -0.22230 -1.63503 D24 2.80578 -0.00012 -0.14818 -0.03712 -0.18685 2.61893 D25 0.66045 -0.00020 -0.16663 -0.04036 -0.21157 0.44887 D26 1.73367 -0.00004 -0.21560 -0.04442 -0.25951 1.47416 D27 -0.33100 -0.00014 -0.17617 -0.04533 -0.22407 -0.55507 D28 -2.47634 -0.00022 -0.19461 -0.04857 -0.24879 -2.72513 D29 -0.00616 0.00001 0.00360 0.00082 0.00429 -0.00187 D30 3.13952 0.00002 -0.00022 0.00142 0.00084 3.14036 D31 3.13208 0.00001 0.00462 0.00267 0.00783 3.13991 D32 -0.00542 0.00002 0.00079 0.00328 0.00438 -0.00104 D33 0.00025 -0.00002 0.00365 -0.00638 -0.00320 -0.00295 D34 -3.13572 0.00000 -0.00005 -0.00294 -0.00301 -3.13873 D35 3.13776 -0.00004 0.00749 -0.00698 0.00025 3.13800 D36 0.00178 -0.00001 0.00378 -0.00354 0.00044 0.00222 D37 0.97198 0.00042 0.03689 0.03187 0.06924 1.04122 D38 -1.02724 0.00037 0.07907 0.02536 0.11415 -0.91310 D39 3.07196 0.00028 0.04685 0.03084 0.07265 -3.13858 D40 1.07273 0.00023 0.08903 0.02433 0.11756 1.19029 D41 -1.19852 0.00034 0.02551 0.02857 0.05110 -1.14742 D42 3.08544 0.00030 0.06769 0.02206 0.09602 -3.10173 D43 -0.46988 0.00013 -0.51272 -0.13981 -0.62879 -1.09867 D44 1.69421 0.00002 -0.50893 -0.14028 -0.64910 1.04511 D45 -2.58750 0.00000 -0.50050 -0.13890 -0.62406 3.07163 D46 0.98193 -0.00034 0.27065 0.06937 0.31109 1.29303 D47 -0.97102 -0.00032 0.27319 0.06908 0.33397 -0.63705 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.810891 0.001800 NO RMS Displacement 0.221079 0.001200 NO Predicted change in Energy=-6.261384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194892 0.163393 0.056935 2 6 0 -0.981635 -0.592419 -0.104557 3 6 0 -0.927744 -1.989682 -0.028028 4 6 0 0.309644 -2.620842 0.210276 5 6 0 1.470848 -1.867379 0.373168 6 6 0 1.413246 -0.466086 0.297840 7 1 0 0.150477 1.250824 -0.007645 8 1 0 0.357169 -3.707133 0.267548 9 1 0 2.422947 -2.361646 0.558094 10 1 0 2.320292 0.122547 0.422333 11 6 0 -2.160323 -2.832789 -0.152234 12 1 0 -2.565702 -3.044298 0.860820 13 6 0 -2.242424 0.157445 -0.417405 14 1 0 -2.242210 0.481905 -1.482159 15 1 0 -2.393958 1.045072 0.237220 16 1 0 -1.937783 -3.825216 -0.591818 17 16 0 -3.477659 -2.014378 -1.106854 18 8 0 -2.970254 -1.728274 -2.448335 19 8 0 -3.393843 -0.618923 -0.141971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407675 0.000000 3 C 2.429663 1.400395 0.000000 4 C 2.790815 2.425082 1.409354 0.000000 5 C 2.419112 2.805070 2.434987 1.393785 0.000000 6 C 1.392360 2.431736 2.812076 2.422515 1.404498 7 H 1.090252 2.165321 3.415239 3.881059 3.407578 8 H 3.879648 3.410616 2.165180 1.088838 2.153168 9 H 3.404587 3.893643 3.421845 2.157362 1.088572 10 H 2.156968 3.419286 3.900523 3.407911 2.164204 11 C 3.816792 2.531963 1.498502 2.505409 3.793873 12 H 4.307713 3.074562 2.141302 2.978278 4.232810 13 C 2.483051 1.499919 2.547578 3.824384 4.302709 14 H 2.899953 2.154299 3.154530 4.359281 4.769504 15 H 2.740804 2.189256 3.380810 4.555119 4.841238 16 H 4.569266 3.406262 2.169613 2.672976 4.047603 17 S 4.425463 3.042482 2.768852 4.055402 5.167184 18 O 4.457907 3.276899 3.177746 4.315393 5.263423 19 O 3.678396 2.412643 2.823758 4.224638 5.048686 6 7 8 9 10 6 C 0.000000 7 H 2.153064 0.000000 8 H 3.408901 4.969888 0.000000 9 H 2.163418 4.305127 2.482377 0.000000 10 H 1.088448 2.483140 4.306305 2.490017 0.000000 11 C 4.309785 4.694316 2.697863 4.661857 5.398153 12 H 4.774532 5.155573 3.055241 5.044232 5.839017 13 C 3.776809 2.662584 4.707654 5.391021 4.639478 14 H 4.174858 2.913826 5.231279 5.831990 4.957081 15 H 4.096593 2.564458 5.491181 5.908575 4.807232 16 H 4.827488 5.519807 2.453418 4.741340 5.894450 17 S 5.318959 5.003316 4.411383 6.140830 6.365618 18 O 5.324441 4.956910 4.729022 6.206964 6.297314 19 O 4.829586 4.009514 4.875944 6.112464 5.789608 11 12 13 14 15 11 C 0.000000 12 H 1.111461 0.000000 13 C 3.003091 3.462589 0.000000 14 H 3.572478 4.245974 1.113092 0.000000 15 H 3.904365 4.140207 1.113274 1.815613 0.000000 16 H 1.108003 1.764731 3.998101 4.408704 4.961361 17 S 1.821117 2.400862 2.591903 2.810447 3.513001 18 O 2.673579 3.584144 2.865371 2.519610 3.903303 19 O 2.534339 2.752062 1.415761 2.081870 1.977988 16 17 18 19 16 H 0.000000 17 S 2.432203 0.000000 18 O 2.984932 1.462493 0.000000 19 O 3.550040 1.698622 2.594109 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 1.876704 1.335843 -0.131186 2 6 0 0.632169 0.725952 0.115216 3 6 0 0.550463 -0.667089 0.232970 4 6 0 1.721103 -1.440859 0.101966 5 6 0 2.951370 -0.831447 -0.138233 6 6 0 3.030407 0.566049 -0.253871 7 1 0 1.936383 2.420251 -0.226825 8 1 0 1.662186 -2.524560 0.189650 9 1 0 3.851636 -1.435371 -0.237166 10 1 0 3.990546 1.042141 -0.444107 11 6 0 -0.744972 -1.356640 0.536082 12 1 0 -0.832367 -1.510886 1.633313 13 6 0 -0.570661 1.619864 0.177483 14 1 0 -0.868799 1.934620 -0.847708 15 1 0 -0.408274 2.523750 0.806769 16 1 0 -0.784571 -2.371627 0.093471 17 16 0 -2.195162 -0.392287 0.003691 18 8 0 -2.106469 -0.178519 -1.440374 19 8 0 -1.656487 0.989548 0.831748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1683899 0.7493765 0.6329667 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 344.7943622556 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999083 -0.041414 -0.010901 0.000265 Ang= -4.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.755515047867E-01 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 0.9978 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 -0.000228357 -0.000683582 0.000281528 2 6 0.007580406 0.004491758 -0.000379288 3 6 -0.003085548 -0.006138279 0.000589166 4 6 -0.000558629 0.000232290 0.000225203 5 6 -0.001192517 0.002505955 -0.000364617 6 6 0.000625398 -0.003128698 0.000063816 7 1 0.000143808 -0.000489203 0.000010999 8 1 0.000113976 0.000290312 -0.000047896 9 1 -0.000202499 -0.000013499 -0.000124456 10 1 -0.000258977 -0.000152285 0.000089382 11 6 0.005399209 -0.004757274 -0.000443709 12 1 0.000152453 0.000829483 -0.000372329 13 6 0.003711414 0.009325877 0.004458917 14 1 -0.000997044 0.000729824 -0.000174743 15 1 0.001515003 -0.000318704 -0.000703077 16 1 0.000794115 0.001614830 -0.000420014 17 16 -0.002101371 -0.008775222 0.005023222 18 8 -0.000127295 0.001687091 -0.001946694 19 8 -0.011283544 0.002749325 -0.005765410 ------------------------------------------------------------------- Cartesian Forces: Max 0.011283544 RMS 0.003264969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011023650 RMS 0.002059746 Search for a local minimum. Step number 22 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 18 19 22 21 DE= 2.03D-03 DEPred=-6.26D-04 R=-3.24D+00 Trust test=-3.24D+00 RLast= 1.81D+00 DXMaxT set to 6.00D-01 ITU= -1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68978. Iteration 1 RMS(Cart)= 0.09786294 RMS(Int)= 0.05184684 Iteration 2 RMS(Cart)= 0.06272589 RMS(Int)= 0.00419441 Iteration 3 RMS(Cart)= 0.00410068 RMS(Int)= 0.00236836 Iteration 4 RMS(Cart)= 0.00001482 RMS(Int)= 0.00236832 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00236832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66012 -0.00080 -0.00233 0.00000 -0.00174 2.65838 R2 2.63118 0.00030 0.00264 0.00000 0.00231 2.63349 R3 2.06028 -0.00049 -0.00057 0.00000 -0.00057 2.05971 R4 2.64636 0.00679 0.00833 0.00000 0.00934 2.65570 R5 2.83444 0.00726 0.00423 0.00000 0.00614 2.84057 R6 2.66329 -0.00150 -0.00510 0.00000 -0.00478 2.65852 R7 2.83176 -0.00222 -0.01373 0.00000 -0.01561 2.81615 R8 2.63387 -0.00119 0.00071 0.00000 0.00011 2.63398 R9 2.05761 -0.00029 -0.00054 0.00000 -0.00054 2.05706 R10 2.65412 -0.00285 -0.00652 0.00000 -0.00745 2.64667 R11 2.05710 -0.00019 0.00022 0.00000 0.00022 2.05732 R12 2.05687 -0.00029 -0.00013 0.00000 -0.00013 2.05674 R13 2.10036 -0.00055 -0.00377 0.00000 -0.00377 2.09659 R14 2.09382 -0.00112 -0.00466 0.00000 -0.00466 2.08916 R15 3.44141 0.00236 0.00834 0.00000 0.00680 3.44821 R16 2.10344 0.00038 -0.00200 0.00000 -0.00200 2.10144 R17 2.10378 -0.00087 -0.00107 0.00000 -0.00107 2.10272 R18 2.67540 0.01102 0.01832 0.00000 0.02021 2.69561 R19 2.76371 0.00207 -0.00254 0.00000 -0.00254 2.76117 R20 3.20993 0.00569 -0.02130 0.00000 -0.02133 3.18860 A1 2.10418 0.00004 0.00164 0.00000 0.00306 2.10724 A2 2.08827 0.00010 0.00167 0.00000 0.00096 2.08923 A3 2.09073 -0.00014 -0.00331 0.00000 -0.00402 2.08671 A4 2.09127 -0.00132 -0.00586 0.00000 -0.00760 2.08367 A5 2.04659 0.00245 -0.00142 0.00000 -0.00723 2.03936 A6 2.14428 -0.00114 0.00799 0.00000 0.01573 2.16001 A7 2.08273 -0.00084 0.00351 0.00000 0.00348 2.08621 A8 2.12374 0.00368 -0.01143 0.00000 -0.00757 2.11617 A9 2.07627 -0.00285 0.00823 0.00000 0.00452 2.08079 A10 2.10498 0.00038 -0.00110 0.00000 -0.00022 2.10477 A11 2.08749 -0.00007 0.00152 0.00000 0.00108 2.08856 A12 2.09072 -0.00031 -0.00042 0.00000 -0.00086 2.08985 A13 2.09315 0.00102 0.00049 0.00000 0.00008 2.09323 A14 2.09796 -0.00062 -0.00204 0.00000 -0.00183 2.09612 A15 2.09208 -0.00040 0.00155 0.00000 0.00175 2.09383 A16 2.09005 0.00071 0.00131 0.00000 0.00118 2.09122 A17 2.09959 -0.00035 -0.00254 0.00000 -0.00247 2.09712 A18 2.09353 -0.00036 0.00123 0.00000 0.00130 2.09483 A19 1.90871 -0.00104 0.01173 0.00000 0.01167 1.92039 A20 1.95155 -0.00029 0.00779 0.00000 0.00698 1.95853 A21 1.96665 0.00078 -0.03313 0.00000 -0.03128 1.93537 A22 1.83839 0.00082 0.00973 0.00000 0.00997 1.84837 A23 1.87494 -0.00060 0.00473 0.00000 0.00489 1.87983 A24 1.91755 0.00030 0.00151 0.00000 0.00029 1.91784 A25 1.92313 -0.00033 0.00988 0.00000 0.00733 1.93046 A26 1.97183 0.00110 -0.02403 0.00000 -0.02719 1.94465 A27 1.94862 -0.00169 0.05657 0.00000 0.06884 2.01745 A28 1.90720 -0.00049 0.00078 0.00000 0.00162 1.90882 A29 1.92421 -0.00054 -0.05019 0.00000 -0.05396 1.87025 A30 1.78455 0.00208 0.00407 0.00000 0.00014 1.78469 A31 1.89417 -0.00067 -0.00421 0.00000 -0.00328 1.89089 A32 1.60654 0.00245 0.03962 0.00000 0.04548 1.65202 A33 1.92112 -0.00258 0.01531 0.00000 0.01437 1.93549 A34 1.96072 0.00204 0.09819 0.00000 0.10988 2.07060 D1 -0.00451 0.00016 -0.00392 0.00000 -0.00402 -0.00853 D2 -3.09845 0.00041 -0.03366 0.00000 -0.03439 -3.13284 D3 3.13681 0.00000 -0.00516 0.00000 -0.00506 3.13175 D4 0.04287 0.00024 -0.03489 0.00000 -0.03543 0.00744 D5 0.00615 0.00000 0.00126 0.00000 0.00115 0.00729 D6 -3.14128 -0.00003 0.00141 0.00000 0.00145 -3.13983 D7 -3.13517 0.00017 0.00249 0.00000 0.00219 -3.13298 D8 0.00059 0.00014 0.00263 0.00000 0.00249 0.00308 D9 -0.00032 -0.00020 0.00315 0.00000 0.00344 0.00312 D10 3.10875 -0.00045 0.02890 0.00000 0.02929 3.13804 D11 3.09084 -0.00036 0.03459 0.00000 0.03532 3.12616 D12 -0.08327 -0.00060 0.06034 0.00000 0.06117 -0.02210 D13 1.32255 0.00042 -0.32042 0.00000 -0.32168 1.00087 D14 -0.81620 0.00052 -0.31169 0.00000 -0.31007 -1.12627 D15 -2.81623 -0.00168 -0.33784 0.00000 -0.33722 3.12973 D16 -1.76982 0.00067 -0.35109 0.00000 -0.35278 -2.12260 D17 2.37461 0.00078 -0.34236 0.00000 -0.34118 2.03343 D18 0.37458 -0.00143 -0.36852 0.00000 -0.36833 0.00625 D19 0.00349 0.00009 0.00026 0.00000 -0.00002 0.00347 D20 -3.13829 0.00006 0.00270 0.00000 0.00260 -3.13569 D21 -3.10647 0.00021 -0.02484 0.00000 -0.02512 -3.13159 D22 0.03493 0.00018 -0.02240 0.00000 -0.02249 0.01244 D23 -1.63503 0.00024 0.15334 0.00000 0.15334 -1.48169 D24 2.61893 0.00005 0.12889 0.00000 0.12933 2.74826 D25 0.44887 -0.00073 0.14594 0.00000 0.14731 0.59618 D26 1.47416 0.00003 0.17901 0.00000 0.17909 1.65325 D27 -0.55507 -0.00016 0.15456 0.00000 0.15509 -0.39998 D28 -2.72513 -0.00093 0.17161 0.00000 0.17306 -2.55207 D29 -0.00187 0.00006 -0.00296 0.00000 -0.00288 -0.00476 D30 3.14036 0.00001 -0.00058 0.00000 -0.00047 3.13989 D31 3.13991 0.00009 -0.00540 0.00000 -0.00551 3.13440 D32 -0.00104 0.00005 -0.00302 0.00000 -0.00310 -0.00414 D33 -0.00295 -0.00011 0.00221 0.00000 0.00233 -0.00062 D34 -3.13873 -0.00008 0.00207 0.00000 0.00204 -3.13669 D35 3.13800 -0.00006 -0.00017 0.00000 -0.00008 3.13793 D36 0.00222 -0.00003 -0.00030 0.00000 -0.00037 0.00185 D37 1.04122 0.00041 -0.04776 0.00000 -0.04802 0.99320 D38 -0.91310 0.00237 -0.07874 0.00000 -0.08036 -0.99346 D39 -3.13858 -0.00081 -0.05011 0.00000 -0.04928 3.09533 D40 1.19029 0.00114 -0.08109 0.00000 -0.08162 1.10867 D41 -1.14742 -0.00002 -0.03525 0.00000 -0.03471 -1.18213 D42 -3.10173 0.00193 -0.06623 0.00000 -0.06706 3.11440 D43 -1.09867 0.00450 0.43373 0.00000 0.43170 -0.66697 D44 1.04511 0.00252 0.44773 0.00000 0.44863 1.49374 D45 3.07163 0.00280 0.43046 0.00000 0.42880 -2.78275 D46 1.29303 -0.00379 -0.21458 0.00000 -0.21062 1.08240 D47 -0.63705 -0.00360 -0.23036 0.00000 -0.22927 -0.86632 Item Value Threshold Converged? Maximum Force 0.011024 0.000450 NO RMS Force 0.002060 0.000300 NO Maximum Displacement 0.595691 0.001800 NO RMS Displacement 0.153970 0.001200 NO Predicted change in Energy=-1.637680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190039 0.157052 0.012964 2 6 0 -0.998860 -0.587832 -0.090134 3 6 0 -0.945573 -1.988737 0.007815 4 6 0 0.293623 -2.623007 0.210925 5 6 0 1.464355 -1.874412 0.319479 6 6 0 1.412869 -0.478307 0.220517 7 1 0 0.155923 1.243191 -0.071476 8 1 0 0.338168 -3.708348 0.281597 9 1 0 2.418793 -2.373512 0.478191 10 1 0 2.326718 0.107403 0.300490 11 6 0 -2.179772 -2.818078 -0.090992 12 1 0 -2.672583 -2.885679 0.900717 13 6 0 -2.266193 0.185478 -0.325436 14 1 0 -2.185413 0.797131 -1.250623 15 1 0 -2.503357 0.848786 0.535898 16 1 0 -1.960876 -3.859058 -0.392086 17 16 0 -3.372619 -2.073456 -1.253852 18 8 0 -2.716079 -1.919315 -2.550058 19 8 0 -3.453180 -0.597177 -0.440707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406756 0.000000 3 C 2.427767 1.405336 0.000000 4 C 2.789023 2.429627 1.406826 0.000000 5 C 2.417578 2.809003 2.432686 1.393841 0.000000 6 C 1.393583 2.434119 2.808717 2.419202 1.400555 7 H 1.089950 2.164837 3.415398 3.878943 3.403570 8 H 3.877554 3.415179 2.163334 1.088551 2.152453 9 H 3.404047 3.897691 3.418811 2.156392 1.088688 10 H 2.156510 3.419855 3.897096 3.405384 2.161394 11 C 3.805024 2.523598 1.490240 2.499378 3.786642 12 H 4.270939 3.010520 2.141107 3.056663 4.298227 13 C 2.479597 1.503167 2.565600 3.837699 4.309995 14 H 2.765705 2.161658 3.298777 4.469797 4.787815 15 H 2.829547 2.172395 3.279802 4.470129 4.817197 16 H 4.573799 3.423093 2.165377 2.640873 4.022108 17 S 4.390048 3.032499 2.736701 3.986090 5.090316 18 O 4.396123 3.282211 3.111627 4.144456 5.070729 19 O 3.748029 2.479249 2.902706 4.308961 5.137253 6 7 8 9 10 6 C 0.000000 7 H 2.151448 0.000000 8 H 3.404685 4.967455 0.000000 9 H 2.161037 4.301541 2.479806 0.000000 10 H 1.088381 2.478049 4.302865 2.488975 0.000000 11 C 4.298678 4.685056 2.696559 4.654934 5.387036 12 H 4.790514 5.098350 3.181936 5.134486 5.857630 13 C 3.778118 2.655164 4.723672 5.398458 4.636024 14 H 4.091287 2.659175 5.386604 5.851537 4.820893 15 H 4.146983 2.756126 5.376468 5.883375 4.892310 16 H 4.815279 5.533224 2.400452 4.705925 5.881831 17 S 5.255394 4.984854 4.335945 6.052311 6.297188 18 O 5.176949 4.938947 4.532917 5.978587 6.137020 19 O 4.912207 4.068035 4.957361 6.203209 5.869670 11 12 13 14 15 11 C 0.000000 12 H 1.109468 0.000000 13 C 3.013931 3.331758 0.000000 14 H 3.796644 4.292865 1.112032 0.000000 15 H 3.734111 3.756057 1.112709 1.815328 0.000000 16 H 1.105537 1.767861 4.056591 4.739999 4.828999 17 S 1.824716 2.406642 2.681216 3.106402 3.535297 18 O 2.672528 3.583797 3.095399 3.057648 4.150995 19 O 2.583847 2.765139 1.426455 2.051168 1.986638 16 17 18 19 16 H 0.000000 17 S 2.433934 0.000000 18 O 2.998296 1.461149 0.000000 19 O 3.587367 1.687334 2.596291 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 1.869649 1.322361 -0.186371 2 6 0 0.629422 0.755021 0.158483 3 6 0 0.534885 -0.634637 0.345245 4 6 0 1.681204 -1.434945 0.188331 5 6 0 2.906704 -0.861112 -0.145821 6 6 0 3.001985 0.523505 -0.333736 7 1 0 1.946875 2.398447 -0.341504 8 1 0 1.609293 -2.512223 0.327054 9 1 0 3.789022 -1.487900 -0.263690 10 1 0 3.957187 0.972622 -0.599171 11 6 0 -0.756959 -1.278763 0.715456 12 1 0 -0.899304 -1.240447 1.815087 13 6 0 -0.536303 1.695811 0.283020 14 1 0 -0.688850 2.257565 -0.664491 15 1 0 -0.390305 2.415311 1.119158 16 1 0 -0.782830 -2.350089 0.443788 17 16 0 -2.162673 -0.408563 -0.056755 18 8 0 -1.956708 -0.395399 -1.503255 19 8 0 -1.783522 1.090433 0.618781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0757491 0.7619407 0.6412784 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 344.2649044677 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.012652 -0.003391 0.000309 Ang= -1.50 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 0.028563 0.007589 0.000049 Ang= 3.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.776795942498E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637244 -0.000085505 0.000178207 2 6 0.002271404 0.000331689 0.000595876 3 6 -0.001295191 -0.000668904 -0.000201861 4 6 0.000012366 -0.000093600 0.000143822 5 6 -0.000118987 0.000387040 -0.000011100 6 6 0.000231966 -0.000537757 -0.000005452 7 1 0.000022030 -0.000140833 -0.000008118 8 1 0.000076879 -0.000026590 -0.000010162 9 1 -0.000012771 -0.000064964 -0.000059085 10 1 -0.000076950 0.000019760 0.000027068 11 6 0.001529555 -0.001343594 0.000157645 12 1 -0.000081515 0.000111374 -0.000084089 13 6 -0.000068846 0.001844476 0.000610563 14 1 -0.000267724 -0.000189450 0.000054851 15 1 0.000242417 -0.000100615 -0.000346646 16 1 0.000351788 0.000483872 -0.000403038 17 16 -0.000726684 -0.001017571 0.001640653 18 8 0.000087047 0.000048794 -0.000879213 19 8 -0.001539542 0.001042378 -0.001399921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271404 RMS 0.000701677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001896961 RMS 0.000398959 Search for a local minimum. Step number 23 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 21 23 ITU= 0 -1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.01258 0.01284 0.01512 0.01701 Eigenvalues --- 0.01790 0.01966 0.01987 0.02041 0.02175 Eigenvalues --- 0.02406 0.04811 0.05225 0.06899 0.08190 Eigenvalues --- 0.08830 0.09940 0.10871 0.11957 0.12734 Eigenvalues --- 0.15148 0.15712 0.16000 0.16037 0.16094 Eigenvalues --- 0.20579 0.21404 0.22008 0.22963 0.23494 Eigenvalues --- 0.24468 0.24922 0.30178 0.33124 0.34779 Eigenvalues --- 0.34862 0.34948 0.34967 0.35094 0.35971 Eigenvalues --- 0.36219 0.36742 0.37159 0.40110 0.45691 Eigenvalues --- 0.53032 0.53369 0.56567 0.60451 0.66350 Eigenvalues --- 0.75214 RFO step: Lambda=-1.91390539D-04 EMin= 5.58586732D-04 Quartic linear search produced a step of -0.08973. Iteration 1 RMS(Cart)= 0.02677826 RMS(Int)= 0.00038755 Iteration 2 RMS(Cart)= 0.00047132 RMS(Int)= 0.00004453 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65838 -0.00057 -0.00015 0.00142 0.00128 2.65966 R2 2.63349 0.00021 0.00014 -0.00161 -0.00146 2.63203 R3 2.05971 -0.00014 -0.00002 0.00009 0.00006 2.05977 R4 2.65570 0.00094 0.00025 -0.00106 -0.00085 2.65485 R5 2.84057 0.00190 0.00000 0.00227 0.00231 2.84288 R6 2.65852 0.00004 -0.00024 0.00220 0.00196 2.66048 R7 2.81615 -0.00079 -0.00039 -0.00007 -0.00053 2.81561 R8 2.63398 -0.00014 0.00008 -0.00177 -0.00169 2.63228 R9 2.05706 0.00003 -0.00002 0.00007 0.00005 2.05712 R10 2.64667 -0.00036 -0.00018 0.00042 0.00024 2.64691 R11 2.05732 0.00001 0.00001 0.00005 0.00006 2.05739 R12 2.05674 -0.00005 -0.00001 0.00005 0.00004 2.05678 R13 2.09659 -0.00005 -0.00015 0.00081 0.00066 2.09725 R14 2.08916 -0.00028 -0.00019 0.00217 0.00199 2.09115 R15 3.44821 0.00063 0.00047 -0.00739 -0.00697 3.44124 R16 2.10144 -0.00017 -0.00008 0.00047 0.00038 2.10182 R17 2.10272 -0.00038 -0.00004 -0.00095 -0.00100 2.10172 R18 2.69561 0.00156 0.00057 -0.00034 0.00030 2.69591 R19 2.76117 0.00082 -0.00010 -0.00028 -0.00039 2.76078 R20 3.18860 0.00109 -0.00086 0.01102 0.01022 3.19882 A1 2.10724 0.00003 -0.00006 0.00107 0.00101 2.10826 A2 2.08923 0.00000 0.00013 -0.00201 -0.00188 2.08735 A3 2.08671 -0.00003 -0.00007 0.00094 0.00087 2.08758 A4 2.08367 -0.00006 -0.00008 -0.00055 -0.00066 2.08301 A5 2.03936 0.00020 0.00046 -0.00146 -0.00101 2.03835 A6 2.16001 -0.00014 -0.00037 0.00187 0.00152 2.16153 A7 2.08621 -0.00017 0.00014 -0.00087 -0.00069 2.08552 A8 2.11617 0.00072 -0.00081 0.00793 0.00702 2.12318 A9 2.08079 -0.00055 0.00066 -0.00709 -0.00636 2.07443 A10 2.10477 0.00001 -0.00012 0.00094 0.00080 2.10557 A11 2.08856 0.00007 0.00010 -0.00103 -0.00092 2.08764 A12 2.08985 -0.00008 0.00002 0.00009 0.00012 2.08998 A13 2.09323 0.00009 0.00006 -0.00021 -0.00016 2.09307 A14 2.09612 -0.00011 -0.00010 0.00124 0.00114 2.09726 A15 2.09383 0.00002 0.00004 -0.00103 -0.00098 2.09286 A16 2.09122 0.00011 0.00006 -0.00037 -0.00030 2.09092 A17 2.09712 -0.00011 -0.00011 0.00150 0.00139 2.09851 A18 2.09483 0.00000 0.00004 -0.00113 -0.00109 2.09374 A19 1.92039 -0.00016 0.00048 -0.00159 -0.00109 1.91930 A20 1.95853 -0.00007 0.00039 -0.00578 -0.00536 1.95318 A21 1.93537 0.00007 -0.00150 0.01296 0.01127 1.94665 A22 1.84837 0.00027 0.00037 -0.00486 -0.00452 1.84385 A23 1.87983 -0.00025 0.00018 0.00096 0.00113 1.88095 A24 1.91784 0.00013 0.00017 -0.00231 -0.00203 1.91580 A25 1.93046 0.00007 0.00063 -0.00242 -0.00183 1.92863 A26 1.94465 0.00020 -0.00069 0.00054 -0.00019 1.94446 A27 2.01745 -0.00034 0.00118 -0.00177 -0.00042 2.01703 A28 1.90882 -0.00005 -0.00004 0.00053 0.00049 1.90931 A29 1.87025 0.00001 -0.00169 0.00339 0.00165 1.87190 A30 1.78469 0.00011 0.00052 0.00012 0.00059 1.78528 A31 1.89089 -0.00014 -0.00025 -0.00019 -0.00042 1.89047 A32 1.65202 0.00073 0.00107 0.01068 0.01170 1.66371 A33 1.93549 -0.00043 0.00070 -0.00532 -0.00460 1.93089 A34 2.07060 -0.00011 0.00291 -0.00529 -0.00214 2.06847 D1 -0.00853 0.00001 -0.00015 0.00254 0.00239 -0.00613 D2 -3.13284 0.00019 -0.00129 0.01117 0.00989 -3.12294 D3 3.13175 -0.00005 -0.00022 0.00290 0.00268 3.13443 D4 0.00744 0.00013 -0.00136 0.01153 0.01018 0.01762 D5 0.00729 0.00002 0.00006 -0.00020 -0.00014 0.00716 D6 -3.13983 0.00000 0.00005 -0.00030 -0.00025 -3.14008 D7 -3.13298 0.00007 0.00013 -0.00056 -0.00042 -3.13341 D8 0.00308 0.00005 0.00012 -0.00066 -0.00054 0.00254 D9 0.00312 -0.00003 0.00010 -0.00302 -0.00293 0.00019 D10 3.13804 -0.00001 0.00113 -0.00847 -0.00734 3.13070 D11 3.12616 -0.00022 0.00133 -0.01232 -0.01102 3.11515 D12 -0.02210 -0.00019 0.00236 -0.01777 -0.01543 -0.03753 D13 1.00087 0.00025 -0.01282 0.05260 0.03975 1.04063 D14 -1.12627 0.00014 -0.01272 0.05324 0.04053 -1.08575 D15 3.12973 0.00007 -0.01369 0.05388 0.04018 -3.11328 D16 -2.12260 0.00044 -0.01402 0.06167 0.04765 -2.07496 D17 2.03343 0.00032 -0.01392 0.06232 0.04842 2.08185 D18 0.00625 0.00025 -0.01489 0.06295 0.04807 0.05432 D19 0.00347 0.00003 0.00004 0.00120 0.00125 0.00472 D20 -3.13569 0.00004 0.00012 0.00094 0.00107 -3.13462 D21 -3.13159 0.00000 -0.00098 0.00648 0.00549 -3.12609 D22 0.01244 0.00001 -0.00090 0.00622 0.00531 0.01775 D23 -1.48169 -0.00001 0.00619 -0.04133 -0.03515 -1.51684 D24 2.74826 -0.00020 0.00516 -0.03061 -0.02551 2.72275 D25 0.59618 -0.00038 0.00577 -0.03300 -0.02729 0.56888 D26 1.65325 0.00002 0.00722 -0.04674 -0.03952 1.61373 D27 -0.39998 -0.00018 0.00619 -0.03602 -0.02988 -0.42986 D28 -2.55207 -0.00035 0.00680 -0.03841 -0.03166 -2.58373 D29 -0.00476 0.00000 -0.00013 0.00114 0.00101 -0.00375 D30 3.13989 0.00002 -0.00003 0.00034 0.00030 3.14019 D31 3.13440 -0.00001 -0.00021 0.00140 0.00119 3.13559 D32 -0.00414 0.00001 -0.00011 0.00060 0.00048 -0.00365 D33 -0.00062 -0.00002 0.00008 -0.00164 -0.00157 -0.00219 D34 -3.13669 0.00000 0.00009 -0.00155 -0.00146 -3.13815 D35 3.13793 -0.00005 -0.00002 -0.00084 -0.00086 3.13707 D36 0.00185 -0.00002 -0.00001 -0.00074 -0.00075 0.00110 D37 0.99320 0.00034 -0.00190 0.03866 0.03675 1.02995 D38 -0.99346 0.00055 -0.00303 0.04020 0.03713 -0.95632 D39 3.09533 0.00003 -0.00210 0.04502 0.04291 3.13824 D40 1.10867 0.00023 -0.00322 0.04656 0.04330 1.15197 D41 -1.18213 0.00029 -0.00147 0.03860 0.03713 -1.14500 D42 3.11440 0.00049 -0.00260 0.04013 0.03752 -3.13127 D43 -0.66697 0.00052 0.01768 -0.04564 -0.02797 -0.69494 D44 1.49374 0.00038 0.01799 -0.04736 -0.02936 1.46438 D45 -2.78275 0.00037 0.01752 -0.04542 -0.02792 -2.81067 D46 1.08240 -0.00071 -0.00901 -0.00116 -0.01019 1.07221 D47 -0.86632 -0.00078 -0.00939 -0.00442 -0.01379 -0.88011 Item Value Threshold Converged? Maximum Force 0.001897 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.135760 0.001800 NO RMS Displacement 0.026745 0.001200 NO Predicted change in Energy=-9.768960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192996 0.159148 0.025884 2 6 0 -0.996195 -0.584616 -0.090315 3 6 0 -0.943923 -1.985513 0.001669 4 6 0 0.295348 -2.620749 0.208467 5 6 0 1.464899 -1.873610 0.327755 6 6 0 1.413969 -0.476771 0.237423 7 1 0 0.158048 1.245814 -0.051572 8 1 0 0.339035 -3.706503 0.273520 9 1 0 2.418922 -2.372809 0.488861 10 1 0 2.327875 0.107448 0.327330 11 6 0 -2.172625 -2.822095 -0.100294 12 1 0 -2.644694 -2.925518 0.898781 13 6 0 -2.259744 0.191975 -0.342375 14 1 0 -2.179640 0.769524 -1.289523 15 1 0 -2.483090 0.887287 0.496436 16 1 0 -1.943866 -3.853215 -0.430442 17 16 0 -3.399102 -2.074777 -1.219850 18 8 0 -2.787920 -1.928822 -2.538755 19 8 0 -3.454314 -0.584072 -0.419770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407431 0.000000 3 C 2.427497 1.404886 0.000000 4 C 2.787765 2.429647 1.407864 0.000000 5 C 2.416809 2.809496 2.433367 1.392945 0.000000 6 C 1.392808 2.434734 2.809188 2.418427 1.400683 7 H 1.089984 2.164313 3.414476 3.877729 3.403316 8 H 3.876326 3.414878 2.163722 1.088579 2.151745 9 H 3.402925 3.898217 3.419953 2.156308 1.088722 10 H 2.156676 3.420939 3.897589 3.404167 2.160861 11 C 3.807872 2.527923 1.489958 2.495348 3.783441 12 H 4.281308 3.029139 2.140337 3.035336 4.280343 13 C 2.480449 1.504389 2.567334 3.839705 4.311460 14 H 2.780694 2.161559 3.283961 4.456847 4.783765 15 H 2.813013 2.172932 3.296484 4.484301 4.820542 16 H 4.568749 3.420162 2.162156 2.634627 4.014147 17 S 4.409699 3.044732 2.743717 3.998391 5.108234 18 O 4.452286 3.318437 3.139633 4.187187 5.128976 19 O 3.748847 2.480099 2.905806 4.313084 5.140074 6 7 8 9 10 6 C 0.000000 7 H 2.151315 0.000000 8 H 3.404109 4.966275 0.000000 9 H 2.160581 4.300937 2.480129 0.000000 10 H 1.088403 2.479435 4.301698 2.487179 0.000000 11 C 4.298633 4.688527 2.688931 4.650942 5.386983 12 H 4.786074 5.114543 3.146987 5.110160 5.852511 13 C 3.778830 2.653462 4.725581 5.399906 4.637015 14 H 4.098639 2.687780 5.368580 5.846681 4.834279 15 H 4.137005 2.721114 5.396016 5.887105 4.876693 16 H 4.808480 5.528262 2.393476 4.697940 5.874423 17 S 5.276639 5.004449 4.343542 6.071072 6.320929 18 O 5.241325 4.994309 4.565839 6.039436 6.207431 19 O 4.913613 4.066105 4.961827 6.206455 5.871122 11 12 13 14 15 11 C 0.000000 12 H 1.109818 0.000000 13 C 3.025030 3.377487 0.000000 14 H 3.783389 4.319524 1.112236 0.000000 15 H 3.769879 3.837380 1.112181 1.815379 0.000000 16 H 1.106589 1.765960 4.058460 4.707794 4.860270 17 S 1.821026 2.404472 2.684448 3.095479 3.543803 18 O 2.668823 3.581978 3.098521 3.035071 4.151599 19 O 2.598756 2.806498 1.426617 2.052677 1.986859 16 17 18 19 16 H 0.000000 17 S 2.429757 0.000000 18 O 2.976693 1.460944 0.000000 19 O 3.601231 1.692742 2.596638 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 1.884223 1.320161 -0.179787 2 6 0 0.638281 0.754231 0.149170 3 6 0 0.538904 -0.635753 0.327418 4 6 0 1.685754 -1.437880 0.174413 5 6 0 2.914758 -0.865656 -0.145593 6 6 0 3.015416 0.520173 -0.322397 7 1 0 1.964545 2.397356 -0.325610 8 1 0 1.609656 -2.515835 0.305655 9 1 0 3.796963 -1.493158 -0.260793 10 1 0 3.974745 0.967602 -0.575607 11 6 0 -0.751172 -1.287264 0.689648 12 1 0 -0.878245 -1.289393 1.792165 13 6 0 -0.528140 1.698249 0.256314 14 1 0 -0.690475 2.227926 -0.708133 15 1 0 -0.373253 2.444684 1.066123 16 1 0 -0.776813 -2.350565 0.384245 17 16 0 -2.171376 -0.404849 -0.031809 18 8 0 -2.013663 -0.390972 -1.484149 19 8 0 -1.770492 1.102399 0.626121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0857409 0.7566947 0.6352331 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 343.9351385499 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000380 -0.002262 0.001236 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.778151277227E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001249058 0.000155753 0.000100489 2 6 0.001761859 0.000220294 0.000070623 3 6 -0.000752543 -0.000412846 -0.000085189 4 6 -0.000437039 -0.000127929 0.000139011 5 6 0.000253627 0.000382102 0.000061029 6 6 0.000481475 -0.000459462 0.000027951 7 1 0.000114762 -0.000108289 -0.000030751 8 1 0.000106497 -0.000047230 0.000006355 9 1 -0.000030474 -0.000143540 -0.000064908 10 1 -0.000119654 0.000120997 0.000019913 11 6 0.001511392 -0.001596233 0.000831519 12 1 -0.000107466 0.000357867 -0.000036327 13 6 0.000107236 0.000934297 0.000365916 14 1 -0.000203095 -0.000204723 0.000155367 15 1 0.000046820 -0.000055989 -0.000253092 16 1 0.000164095 0.000523894 -0.000555991 17 16 -0.001487724 0.001225463 0.001912698 18 8 0.000369236 0.000141379 -0.001065400 19 8 -0.000529945 -0.000905807 -0.001599213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912698 RMS 0.000678867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001130411 RMS 0.000294438 Search for a local minimum. Step number 24 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 23 24 DE= -1.36D-04 DEPred=-9.77D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.0091D+00 5.2942D-01 Trust test= 1.39D+00 RLast= 1.76D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00050 0.00792 0.01285 0.01511 0.01711 Eigenvalues --- 0.01791 0.01964 0.01995 0.02041 0.02173 Eigenvalues --- 0.02407 0.04801 0.05483 0.06980 0.08077 Eigenvalues --- 0.08323 0.09899 0.10947 0.12019 0.12725 Eigenvalues --- 0.15233 0.15745 0.16001 0.16032 0.16095 Eigenvalues --- 0.20570 0.21520 0.22009 0.22998 0.23543 Eigenvalues --- 0.24785 0.24923 0.29695 0.33109 0.34674 Eigenvalues --- 0.34781 0.34872 0.34964 0.35023 0.35873 Eigenvalues --- 0.36145 0.36840 0.37128 0.40200 0.45675 Eigenvalues --- 0.52947 0.53266 0.56839 0.60396 0.69188 Eigenvalues --- 0.73756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-2.33200712D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77141 -0.77141 Iteration 1 RMS(Cart)= 0.04173607 RMS(Int)= 0.00102735 Iteration 2 RMS(Cart)= 0.00125660 RMS(Int)= 0.00027855 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00027855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65966 -0.00076 0.00098 -0.00158 -0.00067 2.65899 R2 2.63203 0.00045 -0.00113 0.00126 0.00019 2.63222 R3 2.05977 -0.00011 0.00005 -0.00016 -0.00011 2.05966 R4 2.65485 0.00044 -0.00066 0.00059 -0.00031 2.65454 R5 2.84288 0.00087 0.00178 0.00029 0.00193 2.84481 R6 2.66048 -0.00008 0.00151 -0.00048 0.00097 2.66145 R7 2.81561 -0.00046 -0.00041 -0.00087 -0.00126 2.81436 R8 2.63228 0.00028 -0.00131 0.00108 -0.00015 2.63214 R9 2.05712 0.00005 0.00004 0.00017 0.00021 2.05733 R10 2.64691 -0.00007 0.00019 -0.00048 -0.00016 2.64675 R11 2.05739 0.00003 0.00005 0.00003 0.00007 2.05746 R12 2.05678 -0.00003 0.00003 -0.00013 -0.00010 2.05668 R13 2.09725 -0.00002 0.00051 -0.00081 -0.00030 2.09695 R14 2.09115 -0.00029 0.00153 -0.00080 0.00073 2.09188 R15 3.44124 0.00109 -0.00538 0.00815 0.00287 3.44411 R16 2.10182 -0.00025 0.00030 -0.00071 -0.00042 2.10140 R17 2.10172 -0.00024 -0.00077 -0.00054 -0.00131 2.10041 R18 2.69591 0.00070 0.00024 0.00065 0.00085 2.69677 R19 2.76078 0.00113 -0.00030 0.00200 0.00170 2.76248 R20 3.19882 -0.00111 0.00788 -0.00264 0.00537 3.20419 A1 2.10826 -0.00007 0.00078 -0.00014 0.00045 2.10870 A2 2.08735 0.00015 -0.00145 0.00141 0.00006 2.08741 A3 2.08758 -0.00007 0.00067 -0.00127 -0.00050 2.08707 A4 2.08301 0.00024 -0.00051 0.00142 0.00109 2.08410 A5 2.03835 -0.00005 -0.00078 -0.00188 -0.00189 2.03646 A6 2.16153 -0.00020 0.00117 0.00041 0.00057 2.16211 A7 2.08552 -0.00013 -0.00053 -0.00154 -0.00196 2.08356 A8 2.12318 0.00024 0.00541 0.00446 0.00907 2.13226 A9 2.07443 -0.00011 -0.00491 -0.00296 -0.00719 2.06724 A10 2.10557 -0.00004 0.00062 0.00088 0.00133 2.10690 A11 2.08764 0.00013 -0.00071 0.00055 -0.00008 2.08757 A12 2.08998 -0.00009 0.00009 -0.00143 -0.00126 2.08872 A13 2.09307 -0.00001 -0.00012 -0.00014 -0.00023 2.09284 A14 2.09726 -0.00014 0.00088 -0.00137 -0.00051 2.09675 A15 2.09286 0.00015 -0.00076 0.00151 0.00074 2.09359 A16 2.09092 0.00001 -0.00023 -0.00046 -0.00066 2.09026 A17 2.09851 -0.00017 0.00107 -0.00143 -0.00037 2.09814 A18 2.09374 0.00016 -0.00084 0.00189 0.00104 2.09478 A19 1.91930 -0.00010 -0.00084 -0.00097 -0.00163 1.91767 A20 1.95318 0.00000 -0.00413 -0.00112 -0.00501 1.94816 A21 1.94665 0.00000 0.00870 0.00538 0.01331 1.95996 A22 1.84385 0.00038 -0.00348 0.00768 0.00409 1.84794 A23 1.88095 -0.00029 0.00087 -0.00456 -0.00363 1.87732 A24 1.91580 0.00001 -0.00157 -0.00650 -0.00768 1.90813 A25 1.92863 0.00006 -0.00141 -0.00015 -0.00136 1.92727 A26 1.94446 0.00014 -0.00014 0.00298 0.00318 1.94765 A27 2.01703 -0.00003 -0.00033 -0.00310 -0.00460 2.01243 A28 1.90931 -0.00005 0.00038 -0.00026 0.00004 1.90935 A29 1.87190 -0.00015 0.00127 0.00321 0.00488 1.87679 A30 1.78528 0.00001 0.00046 -0.00274 -0.00194 1.78334 A31 1.89047 -0.00015 -0.00032 -0.00156 -0.00193 1.88854 A32 1.66371 0.00038 0.00902 0.00267 0.01083 1.67455 A33 1.93089 -0.00027 -0.00355 -0.00395 -0.00728 1.92362 A34 2.06847 0.00019 -0.00165 -0.00743 -0.00984 2.05862 D1 -0.00613 0.00006 0.00185 0.00087 0.00272 -0.00342 D2 -3.12294 0.00013 0.00763 0.00339 0.01109 -3.11185 D3 3.13443 -0.00002 0.00207 -0.00036 0.00170 3.13613 D4 0.01762 0.00005 0.00785 0.00215 0.01007 0.02769 D5 0.00716 0.00000 -0.00011 -0.00100 -0.00108 0.00607 D6 -3.14008 -0.00002 -0.00019 0.00009 -0.00010 -3.14019 D7 -3.13341 0.00007 -0.00033 0.00023 -0.00006 -3.13347 D8 0.00254 0.00006 -0.00042 0.00132 0.00092 0.00346 D9 0.00019 -0.00008 -0.00226 0.00032 -0.00197 -0.00178 D10 3.13070 -0.00010 -0.00566 -0.00297 -0.00865 3.12205 D11 3.11515 -0.00015 -0.00850 -0.00241 -0.01102 3.10413 D12 -0.03753 -0.00017 -0.01190 -0.00570 -0.01769 -0.05522 D13 1.04063 0.00012 0.03067 0.03903 0.06984 1.11047 D14 -1.08575 0.00005 0.03126 0.03743 0.06856 -1.01719 D15 -3.11328 -0.00005 0.03100 0.04089 0.07186 -3.04142 D16 -2.07496 0.00018 0.03675 0.04165 0.07862 -1.99633 D17 2.08185 0.00011 0.03735 0.04005 0.07734 2.15919 D18 0.05432 0.00001 0.03708 0.04352 0.08064 0.13496 D19 0.00472 0.00004 0.00097 -0.00140 -0.00038 0.00434 D20 -3.13462 0.00003 0.00083 -0.00074 0.00012 -3.13450 D21 -3.12609 0.00006 0.00424 0.00175 0.00594 -3.12015 D22 0.01775 0.00005 0.00410 0.00241 0.00645 0.02420 D23 -1.51684 0.00007 -0.02712 -0.02492 -0.05205 -1.56889 D24 2.72275 -0.00034 -0.01968 -0.03314 -0.05302 2.66973 D25 0.56888 -0.00036 -0.02105 -0.02781 -0.04912 0.51977 D26 1.61373 0.00005 -0.03048 -0.02818 -0.05864 1.55509 D27 -0.42986 -0.00036 -0.02305 -0.03640 -0.05960 -0.48946 D28 -2.58373 -0.00038 -0.02442 -0.03108 -0.05570 -2.63943 D29 -0.00375 0.00001 0.00078 0.00128 0.00203 -0.00171 D30 3.14019 0.00002 0.00023 0.00155 0.00177 -3.14123 D31 3.13559 0.00003 0.00092 0.00063 0.00153 3.13712 D32 -0.00365 0.00003 0.00037 0.00089 0.00126 -0.00239 D33 -0.00219 -0.00003 -0.00121 -0.00008 -0.00130 -0.00349 D34 -3.13815 -0.00002 -0.00113 -0.00116 -0.00227 -3.14042 D35 3.13707 -0.00004 -0.00066 -0.00035 -0.00103 3.13603 D36 0.00110 -0.00002 -0.00058 -0.00143 -0.00201 -0.00090 D37 1.02995 0.00018 0.02835 0.01860 0.04692 1.07687 D38 -0.95632 0.00035 0.02865 0.02218 0.05091 -0.90541 D39 3.13824 -0.00013 0.03310 0.01772 0.05065 -3.09430 D40 1.15197 0.00004 0.03340 0.02130 0.05464 1.20661 D41 -1.14500 0.00017 0.02864 0.02096 0.04959 -1.09541 D42 -3.13127 0.00034 0.02894 0.02454 0.05358 -3.07769 D43 -0.69494 0.00019 -0.02158 -0.04514 -0.06646 -0.76140 D44 1.46438 0.00013 -0.02265 -0.04497 -0.06762 1.39676 D45 -2.81067 0.00002 -0.02154 -0.04524 -0.06655 -2.87722 D46 1.07221 -0.00045 -0.00786 0.01309 0.00466 1.07687 D47 -0.88011 -0.00039 -0.01064 0.01460 0.00387 -0.87625 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.195228 0.001800 NO RMS Displacement 0.041667 0.001200 NO Predicted change in Energy=-7.436835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195814 0.161179 0.040945 2 6 0 -0.990884 -0.582904 -0.093018 3 6 0 -0.939952 -1.984062 -0.006929 4 6 0 0.298663 -2.618411 0.209790 5 6 0 1.466676 -1.871529 0.343919 6 6 0 1.415573 -0.474305 0.261279 7 1 0 0.160624 1.248194 -0.030449 8 1 0 0.343433 -3.704486 0.270496 9 1 0 2.419199 -2.371754 0.510881 10 1 0 2.327278 0.111012 0.364734 11 6 0 -2.160834 -2.830051 -0.115301 12 1 0 -2.603597 -2.984026 0.890479 13 6 0 -2.249550 0.195765 -0.368146 14 1 0 -2.179108 0.712928 -1.350060 15 1 0 -2.450495 0.943481 0.429319 16 1 0 -1.923963 -3.840678 -0.499902 17 16 0 -3.438781 -2.068253 -1.168002 18 8 0 -2.891230 -1.918609 -2.515140 19 8 0 -3.452884 -0.571368 -0.371666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407074 0.000000 3 C 2.427821 1.404724 0.000000 4 C 2.786612 2.428562 1.408380 0.000000 5 C 2.416358 2.809105 2.434670 1.392867 0.000000 6 C 1.392910 2.434821 2.810658 2.418124 1.400598 7 H 1.089925 2.163979 3.414572 3.876519 3.402734 8 H 3.875288 3.414208 2.164232 1.088692 2.151000 9 H 3.402944 3.897864 3.420866 2.155960 1.088761 10 H 2.156500 3.420710 3.899008 3.404267 2.161374 11 C 3.811254 2.533564 1.489293 2.489901 3.780011 12 H 4.295430 3.055077 2.138453 3.003353 4.254821 13 C 2.479588 1.505410 2.568495 3.840180 4.311737 14 H 2.807059 2.161299 3.257801 4.435122 4.779198 15 H 2.786716 2.175581 3.323034 4.504791 4.824500 16 H 4.560793 3.413105 2.158315 2.633945 4.010738 17 S 4.431952 3.058439 2.756687 4.021128 5.136936 18 O 4.515410 3.355905 3.178505 4.253279 5.212272 19 O 3.744312 2.477746 2.905781 4.313071 5.138536 6 7 8 9 10 6 C 0.000000 7 H 2.151048 0.000000 8 H 3.403475 4.965182 0.000000 9 H 2.160990 4.300956 2.478460 0.000000 10 H 1.088350 2.478657 4.301460 2.488762 0.000000 11 C 4.299074 4.693447 2.680453 4.645303 5.387341 12 H 4.779991 5.138162 3.096518 5.074194 5.845442 13 C 3.778663 2.651524 4.726878 5.400190 4.635908 14 H 4.114325 2.739020 5.338817 5.841472 4.859047 15 H 4.121266 2.668741 5.425390 5.891634 4.850185 16 H 4.802537 5.519285 2.398571 4.694941 5.868262 17 S 5.305493 5.024794 4.364823 6.101367 6.351843 18 O 5.323821 5.051350 4.627329 6.128849 6.296496 19 O 4.910389 4.060132 4.963953 6.204969 5.866703 11 12 13 14 15 11 C 0.000000 12 H 1.109658 0.000000 13 C 3.037657 3.438103 0.000000 14 H 3.752021 4.343694 1.112015 0.000000 15 H 3.823618 3.957451 1.111489 1.814661 0.000000 16 H 1.106975 1.768874 4.051695 4.639310 4.901924 17 S 1.822543 2.402815 2.679518 3.058576 3.549462 18 O 2.668975 3.579956 3.080895 2.964712 4.129847 19 O 2.614720 2.852230 1.427067 2.056497 1.985228 16 17 18 19 16 H 0.000000 17 S 2.425391 0.000000 18 O 2.948074 1.461843 0.000000 19 O 3.611431 1.695586 2.593259 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 1.897536 1.320241 -0.167685 2 6 0 0.647597 0.749310 0.134886 3 6 0 0.546109 -0.642250 0.297710 4 6 0 1.697274 -1.440614 0.152914 5 6 0 2.930106 -0.864253 -0.143751 6 6 0 3.032056 0.523524 -0.302985 7 1 0 1.978827 2.399079 -0.299733 8 1 0 1.621612 -2.520153 0.271746 9 1 0 3.813908 -1.490472 -0.253954 10 1 0 3.994248 0.975685 -0.535887 11 6 0 -0.740452 -1.308516 0.642448 12 1 0 -0.848482 -1.372688 1.744969 13 6 0 -0.523073 1.691867 0.220775 14 1 0 -0.710372 2.168956 -0.766079 15 1 0 -0.358033 2.480331 0.986604 16 1 0 -0.771049 -2.351884 0.273883 17 16 0 -2.183724 -0.399425 0.000433 18 8 0 -2.088820 -0.363004 -1.457872 19 8 0 -1.749180 1.103766 0.653578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1060439 0.7493977 0.6278311 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 343.5997694888 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003711 -0.003046 0.000902 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779164164162E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000834756 0.000181695 0.000046567 2 6 0.000811140 0.000274130 -0.000418774 3 6 -0.000070399 -0.000072239 0.000172539 4 6 -0.000293365 -0.000111509 0.000101605 5 6 0.000272685 0.000388559 0.000051295 6 6 0.000359785 -0.000405485 0.000090749 7 1 0.000096553 -0.000051221 -0.000016914 8 1 0.000064969 -0.000030930 0.000024819 9 1 -0.000021099 -0.000073681 -0.000041032 10 1 -0.000071914 0.000064559 0.000005076 11 6 0.000101160 -0.000827259 -0.000036122 12 1 -0.000038072 0.000206267 0.000083991 13 6 -0.000125751 0.000171572 0.000489002 14 1 -0.000118554 -0.000121425 0.000062868 15 1 0.000067232 0.000058908 -0.000063268 16 1 0.000069329 0.000298413 -0.000340521 17 16 -0.000851896 0.001859157 0.002113465 18 8 0.000310276 0.000097017 -0.000614663 19 8 0.000272679 -0.001906527 -0.001710682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113465 RMS 0.000583519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002158549 RMS 0.000263900 Search for a local minimum. Step number 25 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 23 24 25 DE= -1.01D-04 DEPred=-7.44D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 1.0091D+00 8.6031D-01 Trust test= 1.36D+00 RLast= 2.87D-01 DXMaxT set to 8.60D-01 ITU= 1 1 0 -1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00049 0.00541 0.01300 0.01515 0.01722 Eigenvalues --- 0.01794 0.01964 0.01997 0.02040 0.02172 Eigenvalues --- 0.02406 0.04799 0.05504 0.06816 0.07810 Eigenvalues --- 0.08296 0.09888 0.10996 0.12083 0.12699 Eigenvalues --- 0.15163 0.15727 0.16001 0.16031 0.16097 Eigenvalues --- 0.20459 0.21532 0.22009 0.23041 0.23379 Eigenvalues --- 0.24579 0.24828 0.29536 0.33135 0.34441 Eigenvalues --- 0.34781 0.34870 0.34964 0.35016 0.35811 Eigenvalues --- 0.36102 0.36841 0.37134 0.40238 0.45725 Eigenvalues --- 0.52793 0.53164 0.57325 0.60405 0.72671 Eigenvalues --- 0.75578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-1.32999337D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73456 -0.81552 0.08096 Iteration 1 RMS(Cart)= 0.02436675 RMS(Int)= 0.00038050 Iteration 2 RMS(Cart)= 0.00041175 RMS(Int)= 0.00019340 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65899 -0.00041 -0.00060 -0.00063 -0.00127 2.65771 R2 2.63222 0.00037 0.00026 0.00072 0.00102 2.63324 R3 2.05966 -0.00005 -0.00009 -0.00010 -0.00019 2.05947 R4 2.65454 0.00016 -0.00016 0.00111 0.00079 2.65533 R5 2.84481 0.00011 0.00123 -0.00021 0.00095 2.84576 R6 2.66145 0.00002 0.00056 0.00017 0.00068 2.66213 R7 2.81436 0.00021 -0.00088 -0.00015 -0.00103 2.81333 R8 2.63214 0.00031 0.00003 0.00058 0.00066 2.63280 R9 2.05733 0.00003 0.00015 0.00008 0.00023 2.05756 R10 2.64675 -0.00012 -0.00014 -0.00099 -0.00104 2.64571 R11 2.05746 0.00001 0.00005 0.00001 0.00005 2.05751 R12 2.05668 -0.00003 -0.00008 -0.00008 -0.00016 2.05653 R13 2.09695 0.00006 -0.00028 -0.00013 -0.00041 2.09654 R14 2.09188 -0.00014 0.00038 -0.00050 -0.00012 2.09176 R15 3.44411 0.00015 0.00267 0.00085 0.00357 3.44767 R16 2.10140 -0.00012 -0.00034 -0.00030 -0.00063 2.10077 R17 2.10041 -0.00002 -0.00088 0.00016 -0.00072 2.09969 R18 2.69677 0.00006 0.00060 0.00057 0.00116 2.69793 R19 2.76248 0.00069 0.00128 0.00057 0.00185 2.76434 R20 3.20419 -0.00216 0.00312 -0.00465 -0.00146 3.20274 A1 2.10870 -0.00009 0.00025 -0.00007 0.00005 2.10876 A2 2.08741 0.00014 0.00019 0.00068 0.00094 2.08835 A3 2.08707 -0.00005 -0.00044 -0.00062 -0.00099 2.08608 A4 2.08410 0.00021 0.00085 0.00024 0.00121 2.08532 A5 2.03646 0.00006 -0.00131 -0.00016 -0.00094 2.03552 A6 2.16211 -0.00027 0.00030 0.00010 -0.00027 2.16184 A7 2.08356 -0.00009 -0.00139 -0.00055 -0.00185 2.08170 A8 2.13226 -0.00010 0.00610 0.00023 0.00575 2.13801 A9 2.06724 0.00019 -0.00477 0.00033 -0.00395 2.06329 A10 2.10690 -0.00005 0.00091 0.00014 0.00093 2.10783 A11 2.08757 0.00009 0.00002 0.00030 0.00038 2.08795 A12 2.08872 -0.00004 -0.00093 -0.00044 -0.00131 2.08741 A13 2.09284 0.00000 -0.00016 0.00009 -0.00004 2.09280 A14 2.09675 -0.00008 -0.00047 -0.00041 -0.00089 2.09586 A15 2.09359 0.00008 0.00062 0.00032 0.00093 2.09452 A16 2.09026 0.00002 -0.00046 0.00013 -0.00031 2.08995 A17 2.09814 -0.00010 -0.00038 -0.00050 -0.00089 2.09725 A18 2.09478 0.00009 0.00085 0.00036 0.00120 2.09598 A19 1.91767 -0.00013 -0.00111 -0.00029 -0.00124 1.91644 A20 1.94816 0.00001 -0.00325 -0.00012 -0.00316 1.94500 A21 1.95996 0.00005 0.00886 -0.00004 0.00824 1.96819 A22 1.84794 0.00023 0.00337 0.00255 0.00584 1.85377 A23 1.87732 -0.00017 -0.00276 -0.00076 -0.00343 1.87389 A24 1.90813 0.00000 -0.00547 -0.00122 -0.00642 1.90170 A25 1.92727 0.00003 -0.00085 0.00027 -0.00045 1.92682 A26 1.94765 0.00001 0.00235 -0.00087 0.00171 1.94936 A27 2.01243 0.00004 -0.00335 0.00281 -0.00131 2.01112 A28 1.90935 -0.00002 -0.00001 -0.00014 -0.00020 1.90915 A29 1.87679 -0.00019 0.00345 -0.00376 -0.00003 1.87676 A30 1.78334 0.00013 -0.00147 0.00157 0.00032 1.78366 A31 1.88854 -0.00018 -0.00138 -0.00219 -0.00360 1.88494 A32 1.67455 0.00017 0.00701 0.00328 0.00966 1.68420 A33 1.92362 -0.00017 -0.00497 -0.00003 -0.00483 1.91878 A34 2.05862 0.00052 -0.00706 0.00724 -0.00032 2.05830 D1 -0.00342 0.00006 0.00180 -0.00008 0.00171 -0.00170 D2 -3.11185 0.00002 0.00735 -0.00591 0.00148 -3.11038 D3 3.13613 0.00002 0.00103 0.00046 0.00148 3.13761 D4 0.02769 -0.00002 0.00657 -0.00536 0.00125 0.02893 D5 0.00607 0.00000 -0.00078 0.00075 -0.00001 0.00606 D6 -3.14019 -0.00002 -0.00006 0.00031 0.00026 -3.13993 D7 -3.13347 0.00004 -0.00001 0.00021 0.00022 -3.13325 D8 0.00346 0.00002 0.00072 -0.00024 0.00049 0.00394 D9 -0.00178 -0.00008 -0.00121 -0.00068 -0.00190 -0.00367 D10 3.12205 -0.00012 -0.00576 0.00026 -0.00549 3.11657 D11 3.10413 -0.00004 -0.00720 0.00559 -0.00166 3.10248 D12 -0.05522 -0.00007 -0.01175 0.00653 -0.00524 -0.06047 D13 1.11047 0.00007 0.04809 -0.01090 0.03729 1.14776 D14 -1.01719 0.00006 0.04708 -0.01031 0.03669 -0.98050 D15 -3.04142 -0.00014 0.04953 -0.01361 0.03593 -3.00549 D16 -1.99633 0.00002 0.05390 -0.01702 0.03701 -1.95932 D17 2.15919 0.00001 0.05289 -0.01643 0.03641 2.19560 D18 0.13496 -0.00018 0.05534 -0.01973 0.03565 0.17062 D19 0.00434 0.00005 -0.00038 0.00078 0.00042 0.00476 D20 -3.13450 0.00001 0.00000 0.00003 0.00006 -3.13444 D21 -3.12015 0.00008 0.00392 -0.00013 0.00376 -3.11640 D22 0.02420 0.00005 0.00431 -0.00087 0.00340 0.02759 D23 -1.56889 0.00001 -0.03539 0.00209 -0.03329 -1.60219 D24 2.66973 -0.00021 -0.03688 -0.00080 -0.03780 2.63193 D25 0.51977 -0.00026 -0.03387 0.00091 -0.03310 0.48667 D26 1.55509 -0.00003 -0.03987 0.00301 -0.03682 1.51827 D27 -0.48946 -0.00024 -0.04136 0.00012 -0.04133 -0.53080 D28 -2.63943 -0.00029 -0.03835 0.00183 -0.03663 -2.67606 D29 -0.00171 0.00001 0.00141 -0.00011 0.00128 -0.00043 D30 -3.14123 0.00000 0.00127 0.00008 0.00135 -3.13988 D31 3.13712 0.00005 0.00103 0.00063 0.00164 3.13877 D32 -0.00239 0.00004 0.00089 0.00083 0.00171 -0.00068 D33 -0.00349 -0.00004 -0.00083 -0.00065 -0.00148 -0.00497 D34 -3.14042 -0.00002 -0.00155 -0.00021 -0.00175 3.14102 D35 3.13603 -0.00003 -0.00069 -0.00085 -0.00155 3.13448 D36 -0.00090 -0.00001 -0.00141 -0.00040 -0.00182 -0.00272 D37 1.07687 0.00010 0.03149 0.00310 0.03456 1.11142 D38 -0.90541 0.00026 0.03439 0.00236 0.03684 -0.86857 D39 -3.09430 -0.00013 0.03373 0.00220 0.03579 -3.05850 D40 1.20661 0.00002 0.03663 0.00147 0.03807 1.24468 D41 -1.09541 0.00005 0.03342 0.00417 0.03759 -1.05782 D42 -3.07769 0.00021 0.03632 0.00344 0.03987 -3.03782 D43 -0.76140 0.00008 -0.04655 0.02273 -0.02365 -0.78504 D44 1.39676 -0.00001 -0.04729 0.02211 -0.02517 1.37159 D45 -2.87722 -0.00004 -0.04663 0.02121 -0.02526 -2.90248 D46 1.07687 -0.00020 0.00425 -0.01416 -0.01031 1.06656 D47 -0.87625 -0.00003 0.00396 -0.01319 -0.00930 -0.88555 Item Value Threshold Converged? Maximum Force 0.002159 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.123971 0.001800 NO RMS Displacement 0.024358 0.001200 NO Predicted change in Energy=-3.280226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198067 0.162541 0.047411 2 6 0 -0.986548 -0.581541 -0.097471 3 6 0 -0.937405 -1.983269 -0.012788 4 6 0 0.300672 -2.616816 0.211555 5 6 0 1.467955 -1.869840 0.354841 6 6 0 1.417004 -0.472969 0.275502 7 1 0 0.163802 1.249647 -0.021488 8 1 0 0.346501 -3.703011 0.271501 9 1 0 2.419134 -2.371160 0.526304 10 1 0 2.326887 0.113451 0.387530 11 6 0 -2.153629 -2.834507 -0.124893 12 1 0 -2.577843 -3.018595 0.883578 13 6 0 -2.242892 0.198393 -0.382210 14 1 0 -2.178988 0.685380 -1.379503 15 1 0 -2.431554 0.970740 0.393966 16 1 0 -1.913519 -3.829803 -0.545586 17 16 0 -3.463747 -2.064581 -1.134523 18 8 0 -2.956833 -1.920332 -2.499106 19 8 0 -3.451083 -0.561605 -0.351389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406400 0.000000 3 C 2.428460 1.405143 0.000000 4 C 2.786090 2.427915 1.408739 0.000000 5 C 2.416134 2.808716 2.435934 1.393217 0.000000 6 C 1.393452 2.434740 2.812002 2.417926 1.400050 7 H 1.089826 2.163869 3.415330 3.875897 3.402005 8 H 3.874886 3.414196 2.164890 1.088813 2.150609 9 H 3.403252 3.897499 3.421613 2.155759 1.088790 10 H 2.156379 3.420101 3.900268 3.404537 2.161545 11 C 3.813457 2.537456 1.488750 2.486801 3.778439 12 H 4.304007 3.071467 2.136917 2.983101 4.238831 13 C 2.478737 1.505913 2.569128 3.840270 4.311754 14 H 2.821318 2.161159 3.245169 4.425458 4.778838 15 H 2.772759 2.176955 3.335281 4.513191 4.824583 16 H 4.555135 3.407534 2.155542 2.635762 4.010809 17 S 4.445888 3.067801 2.765376 4.035807 5.155368 18 O 4.558125 3.382637 3.203721 4.294660 5.265578 19 O 3.741621 2.477662 2.907638 4.314680 5.138792 6 7 8 9 10 6 C 0.000000 7 H 2.150843 0.000000 8 H 3.402817 4.964680 0.000000 9 H 2.161087 4.300795 2.476804 0.000000 10 H 1.088268 2.477332 4.301253 2.490193 0.000000 11 C 4.299604 4.696966 2.676207 4.642081 5.387770 12 H 4.775853 5.153024 3.065103 5.051396 5.840562 13 C 3.778644 2.650931 4.727923 5.400231 4.634933 14 H 4.124558 2.766093 5.325588 5.840999 4.873646 15 H 4.112144 2.643155 5.438432 5.891943 4.835055 16 H 4.799469 5.512781 2.406533 4.695580 5.865237 17 S 5.323827 5.038062 4.379424 6.120509 6.371179 18 O 5.378081 5.091731 4.665429 6.185255 6.355048 19 O 4.909086 4.056706 4.967704 6.205183 5.864013 11 12 13 14 15 11 C 0.000000 12 H 1.109441 0.000000 13 C 3.045105 3.473245 0.000000 14 H 3.736882 4.358905 1.111680 0.000000 15 H 3.850501 4.021929 1.111108 1.813949 0.000000 16 H 1.106910 1.772539 4.044940 4.599214 4.918976 17 S 1.824431 2.401604 2.679089 3.045145 3.551743 18 O 2.667909 3.576642 3.078954 2.940797 4.123600 19 O 2.626932 2.885220 1.427681 2.056748 1.985717 16 17 18 19 16 H 0.000000 17 S 2.421995 0.000000 18 O 2.924179 1.462825 0.000000 19 O 3.617034 1.694815 2.589037 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 1.906227 1.319765 -0.162674 2 6 0 0.654169 0.746681 0.123485 3 6 0 0.550495 -0.645927 0.279442 4 6 0 1.704291 -1.442314 0.141361 5 6 0 2.939941 -0.863964 -0.141015 6 6 0 3.043028 0.524204 -0.291025 7 1 0 1.989203 2.399188 -0.287895 8 1 0 1.629395 -2.522652 0.254390 9 1 0 3.824239 -1.490260 -0.246993 10 1 0 4.006836 0.979147 -0.511085 11 6 0 -0.734190 -1.319941 0.613607 12 1 0 -0.830377 -1.421170 1.714225 13 6 0 -0.517739 1.689258 0.200646 14 1 0 -0.717715 2.141192 -0.795144 15 1 0 -0.346992 2.496721 0.944561 16 1 0 -0.770256 -2.347791 0.204373 17 16 0 -2.191458 -0.395067 0.022399 18 8 0 -2.137498 -0.352440 -1.438808 19 8 0 -1.737294 1.107455 0.661586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1189396 0.7446347 0.6228959 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 343.3615431879 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001494 -0.001874 0.000657 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779604608630E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206784 0.000076503 0.000060724 2 6 -0.000150148 -0.000037233 -0.000373374 3 6 0.000711893 0.000344302 0.000299134 4 6 -0.000286051 0.000035211 0.000068401 5 6 0.000107227 0.000077115 0.000018979 6 6 0.000089716 -0.000056114 -0.000007173 7 1 0.000035183 0.000004624 -0.000019829 8 1 -0.000006290 0.000017419 0.000005263 9 1 -0.000004249 -0.000016209 0.000001037 10 1 -0.000001395 0.000023314 0.000003504 11 6 -0.001033089 0.000057945 -0.000584361 12 1 0.000067486 -0.000078504 0.000142778 13 6 -0.000282069 -0.000413995 0.000214990 14 1 0.000005855 0.000035324 -0.000100387 15 1 -0.000004381 0.000011086 0.000042928 16 1 0.000057583 -0.000017127 -0.000101593 17 16 0.000111129 0.002073834 0.001537331 18 8 0.000084797 -0.000078086 -0.000094910 19 8 0.000703588 -0.002059411 -0.001113441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073834 RMS 0.000521344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002351474 RMS 0.000271505 Search for a local minimum. Step number 26 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 24 25 26 DE= -4.40D-05 DEPred=-3.28D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.4469D+00 4.9161D-01 Trust test= 1.34D+00 RLast= 1.64D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 0 -1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00035 0.00507 0.01301 0.01518 0.01722 Eigenvalues --- 0.01793 0.01964 0.02001 0.02039 0.02174 Eigenvalues --- 0.02407 0.04839 0.05519 0.06879 0.07855 Eigenvalues --- 0.08361 0.09921 0.11040 0.12132 0.12685 Eigenvalues --- 0.14838 0.15750 0.16001 0.16033 0.16097 Eigenvalues --- 0.20415 0.21541 0.22009 0.23057 0.23472 Eigenvalues --- 0.24479 0.24828 0.29720 0.33136 0.34309 Eigenvalues --- 0.34782 0.34869 0.34964 0.35013 0.35887 Eigenvalues --- 0.36088 0.36923 0.37142 0.40244 0.45799 Eigenvalues --- 0.52538 0.53111 0.57429 0.60570 0.70401 Eigenvalues --- 0.80289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-9.66864664D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97045 0.58667 -0.75893 0.20181 Iteration 1 RMS(Cart)= 0.02373970 RMS(Int)= 0.00039566 Iteration 2 RMS(Cart)= 0.00042010 RMS(Int)= 0.00021777 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00021777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65771 -0.00006 -0.00060 0.00023 -0.00042 2.65729 R2 2.63324 0.00010 0.00037 -0.00009 0.00033 2.63357 R3 2.05947 0.00000 -0.00007 0.00000 -0.00007 2.05940 R4 2.65533 -0.00030 -0.00002 -0.00023 -0.00044 2.65489 R5 2.84576 -0.00037 0.00058 -0.00062 -0.00014 2.84562 R6 2.66213 -0.00021 0.00013 0.00012 0.00020 2.66233 R7 2.81333 0.00054 -0.00056 0.00117 0.00063 2.81396 R8 2.63280 0.00014 0.00024 -0.00007 0.00023 2.63302 R9 2.05756 -0.00002 0.00010 0.00000 0.00010 2.05766 R10 2.64571 0.00003 -0.00011 -0.00007 -0.00007 2.64564 R11 2.05751 0.00000 0.00003 -0.00002 0.00001 2.05753 R12 2.05653 0.00001 -0.00006 0.00000 -0.00006 2.05647 R13 2.09654 0.00012 -0.00029 0.00049 0.00020 2.09674 R14 2.09176 0.00007 0.00001 0.00035 0.00035 2.09211 R15 3.44767 -0.00056 0.00290 -0.00212 0.00086 3.44853 R16 2.10077 0.00011 -0.00029 0.00030 0.00000 2.10078 R17 2.09969 0.00004 -0.00051 0.00015 -0.00035 2.09934 R18 2.69793 -0.00049 0.00038 -0.00086 -0.00052 2.69741 R19 2.76434 0.00011 0.00097 0.00037 0.00134 2.76568 R20 3.20274 -0.00235 0.00097 -0.00265 -0.00160 3.20114 A1 2.10876 -0.00007 0.00004 -0.00011 -0.00022 2.10854 A2 2.08835 0.00007 0.00038 0.00000 0.00046 2.08881 A3 2.08608 0.00000 -0.00043 0.00011 -0.00024 2.08584 A4 2.08532 0.00010 0.00070 0.00024 0.00109 2.08640 A5 2.03552 0.00008 -0.00082 0.00031 0.00010 2.03563 A6 2.16184 -0.00017 0.00002 -0.00051 -0.00125 2.16059 A7 2.08170 0.00008 -0.00090 -0.00028 -0.00109 2.08061 A8 2.13801 -0.00032 0.00347 0.00074 0.00358 2.14158 A9 2.06329 0.00024 -0.00261 -0.00047 -0.00254 2.06075 A10 2.10783 -0.00004 0.00055 0.00014 0.00056 2.10840 A11 2.08795 0.00001 0.00013 -0.00023 -0.00004 2.08791 A12 2.08741 0.00002 -0.00069 0.00009 -0.00053 2.08688 A13 2.09280 -0.00003 -0.00010 0.00004 -0.00003 2.09277 A14 2.09586 0.00000 -0.00049 0.00017 -0.00033 2.09554 A15 2.09452 0.00003 0.00058 -0.00021 0.00036 2.09488 A16 2.08995 -0.00004 -0.00030 -0.00003 -0.00031 2.08964 A17 2.09725 0.00000 -0.00046 0.00024 -0.00023 2.09702 A18 2.09598 0.00004 0.00076 -0.00021 0.00054 2.09652 A19 1.91644 -0.00010 -0.00065 -0.00125 -0.00172 1.91471 A20 1.94500 -0.00001 -0.00162 -0.00099 -0.00240 1.94260 A21 1.96819 0.00002 0.00490 0.00250 0.00679 1.97498 A22 1.85377 0.00001 0.00302 -0.00062 0.00232 1.85609 A23 1.87389 0.00001 -0.00215 -0.00013 -0.00217 1.87172 A24 1.90170 0.00006 -0.00368 0.00034 -0.00306 1.89864 A25 1.92682 0.00003 -0.00038 -0.00023 -0.00044 1.92637 A26 1.94936 -0.00007 0.00176 0.00078 0.00281 1.95216 A27 2.01112 0.00007 -0.00244 -0.00201 -0.00537 2.00574 A28 1.90915 0.00002 -0.00007 -0.00005 -0.00018 1.90898 A29 1.87676 -0.00010 0.00239 0.00113 0.00382 1.88058 A30 1.78366 0.00005 -0.00121 0.00049 -0.00044 1.78322 A31 1.88494 -0.00007 -0.00088 -0.00119 -0.00214 1.88280 A32 1.68420 0.00006 0.00339 0.00050 0.00324 1.68744 A33 1.91878 0.00002 -0.00298 0.00011 -0.00270 1.91608 A34 2.05830 0.00045 -0.00504 -0.00008 -0.00576 2.05254 D1 -0.00170 0.00005 0.00098 0.00053 0.00151 -0.00019 D2 -3.11038 0.00001 0.00414 -0.00074 0.00345 -3.10692 D3 3.13761 0.00001 0.00036 0.00035 0.00070 3.13831 D4 0.02893 -0.00003 0.00352 -0.00091 0.00265 0.03158 D5 0.00606 -0.00002 -0.00058 -0.00024 -0.00080 0.00526 D6 -3.13993 -0.00002 -0.00001 -0.00012 -0.00013 -3.14006 D7 -3.13325 0.00001 0.00004 -0.00007 0.00000 -3.13325 D8 0.00394 0.00002 0.00061 0.00006 0.00067 0.00462 D9 -0.00367 -0.00005 -0.00045 -0.00048 -0.00095 -0.00462 D10 3.11657 -0.00007 -0.00317 -0.00082 -0.00400 3.11257 D11 3.10248 0.00000 -0.00387 0.00090 -0.00301 3.09947 D12 -0.06047 -0.00002 -0.00659 0.00056 -0.00606 -0.06652 D13 1.14776 -0.00004 0.02979 0.01199 0.04189 1.18965 D14 -0.98050 -0.00003 0.02893 0.01168 0.04050 -0.94000 D15 -3.00549 -0.00009 0.03087 0.01183 0.04268 -2.96281 D16 -1.95932 -0.00009 0.03309 0.01065 0.04388 -1.91544 D17 2.19560 -0.00008 0.03224 0.01033 0.04249 2.23809 D18 0.17062 -0.00014 0.03417 0.01049 0.04466 0.21528 D19 0.00476 0.00002 -0.00048 0.00015 -0.00030 0.00446 D20 -3.13444 0.00000 -0.00015 -0.00022 -0.00035 -3.13479 D21 -3.11640 0.00005 0.00209 0.00046 0.00253 -3.11386 D22 0.02759 0.00003 0.00242 0.00009 0.00248 0.03007 D23 -1.60219 -0.00011 -0.02092 -0.01061 -0.03151 -1.63370 D24 2.63193 -0.00006 -0.02327 -0.00845 -0.03184 2.60010 D25 0.48667 -0.00015 -0.02088 -0.01000 -0.03102 0.45565 D26 1.51827 -0.00013 -0.02361 -0.01094 -0.03451 1.48376 D27 -0.53080 -0.00008 -0.02595 -0.00879 -0.03484 -0.56563 D28 -2.67606 -0.00017 -0.02356 -0.01034 -0.03402 -2.71008 D29 -0.00043 0.00001 0.00089 0.00013 0.00101 0.00058 D30 -3.13988 -0.00001 0.00088 0.00000 0.00087 -3.13901 D31 3.13877 0.00003 0.00056 0.00051 0.00106 3.13983 D32 -0.00068 0.00001 0.00055 0.00037 0.00092 0.00024 D33 -0.00497 -0.00001 -0.00036 -0.00009 -0.00046 -0.00543 D34 3.14102 -0.00001 -0.00092 -0.00021 -0.00113 3.13989 D35 3.13448 0.00001 -0.00036 0.00005 -0.00032 3.13416 D36 -0.00272 0.00000 -0.00091 -0.00008 -0.00099 -0.00371 D37 1.11142 0.00011 0.01770 0.00857 0.02624 1.13767 D38 -0.86857 0.00008 0.01978 0.00856 0.02844 -0.84014 D39 -3.05850 0.00001 0.01850 0.00846 0.02681 -3.03170 D40 1.24468 -0.00003 0.02058 0.00845 0.02900 1.27368 D41 -1.05782 0.00006 0.01902 0.00784 0.02686 -1.03096 D42 -3.03782 0.00003 0.02110 0.00783 0.02905 -3.00876 D43 -0.78504 -0.00012 -0.03068 -0.01147 -0.04196 -0.82700 D44 1.37159 -0.00011 -0.03100 -0.01228 -0.04330 1.32829 D45 -2.90248 -0.00010 -0.03070 -0.01168 -0.04222 -2.94470 D46 1.06656 0.00009 0.00496 0.00248 0.00698 1.07354 D47 -0.88555 0.00013 0.00521 0.00354 0.00865 -0.87691 Item Value Threshold Converged? Maximum Force 0.002351 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.105602 0.001800 NO RMS Displacement 0.023722 0.001200 NO Predicted change in Energy=-1.652773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199813 0.163874 0.054030 2 6 0 -0.982823 -0.580911 -0.100881 3 6 0 -0.934572 -1.982560 -0.018283 4 6 0 0.302637 -2.615462 0.213225 5 6 0 1.468890 -1.868346 0.365074 6 6 0 1.417882 -0.471360 0.288515 7 1 0 0.165477 1.251077 -0.012686 8 1 0 0.348903 -3.701747 0.272127 9 1 0 2.419033 -2.370036 0.541170 10 1 0 2.326360 0.115672 0.408179 11 6 0 -2.148017 -2.837651 -0.135489 12 1 0 -2.554958 -3.050118 0.874638 13 6 0 -2.237245 0.197971 -0.396381 14 1 0 -2.182712 0.649107 -1.410945 15 1 0 -2.413462 0.998162 0.353811 16 1 0 -1.906283 -3.819246 -0.586821 17 16 0 -3.484134 -2.058609 -1.104039 18 8 0 -3.012715 -1.910414 -2.481624 19 8 0 -3.446092 -0.557281 -0.320390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406176 0.000000 3 C 2.428835 1.404909 0.000000 4 C 2.785790 2.427029 1.408846 0.000000 5 C 2.416034 2.808113 2.436522 1.393337 0.000000 6 C 1.393627 2.434547 2.812809 2.417977 1.400011 7 H 1.089789 2.163920 3.415632 3.875561 3.401821 8 H 3.874639 3.413539 2.165006 1.088865 2.150435 9 H 3.403372 3.896899 3.421958 2.155671 1.088795 10 H 2.156373 3.419805 3.901042 3.404784 2.161814 11 C 3.815413 2.540029 1.489082 2.485291 3.777847 12 H 4.311833 3.085486 2.136033 2.965171 4.224640 13 C 2.478565 1.505839 2.568001 3.839013 4.311022 14 H 2.838667 2.160774 3.228472 4.412742 4.777657 15 H 2.759549 2.178748 3.348175 4.522747 4.825935 16 H 4.550998 3.402312 2.154269 2.639791 4.012967 17 S 4.455561 3.073511 2.772168 4.047827 5.169810 18 O 4.588306 3.399408 3.223652 4.330226 5.309448 19 O 3.735355 2.473143 2.903518 4.309735 5.132815 6 7 8 9 10 6 C 0.000000 7 H 2.150820 0.000000 8 H 3.402703 4.964396 0.000000 9 H 2.161275 4.300898 2.476142 0.000000 10 H 1.088236 2.477032 4.301341 2.490988 0.000000 11 C 4.300551 4.699470 2.673466 4.640525 5.388667 12 H 4.772524 5.166080 3.036453 5.031331 5.836700 13 C 3.778497 2.651287 4.726824 5.399498 4.634714 14 H 4.136168 2.798479 5.307706 5.839694 4.891369 15 H 4.104017 2.617100 5.452200 5.893460 4.821582 16 H 4.798398 5.507267 2.416084 4.699035 5.864202 17 S 5.337445 5.046259 4.391572 6.136047 6.385620 18 O 5.419846 5.117771 4.700266 6.233171 6.400133 19 O 4.902692 4.050712 4.963943 6.199037 5.857036 11 12 13 14 15 11 C 0.000000 12 H 1.109550 0.000000 13 C 3.048119 3.502358 0.000000 14 H 3.712879 4.364255 1.111682 0.000000 15 H 3.875995 4.084098 1.110922 1.813684 0.000000 16 H 1.107098 1.774316 4.035324 4.552118 4.934516 17 S 1.824885 2.400338 2.673512 3.019870 3.551833 18 O 2.666799 3.573928 3.065107 2.895929 4.105924 19 O 2.630451 2.904556 1.427408 2.059323 1.985013 16 17 18 19 16 H 0.000000 17 S 2.420118 0.000000 18 O 2.908283 1.463536 0.000000 19 O 3.616962 1.693971 2.586448 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 1.911857 1.320269 -0.156688 2 6 0 0.658210 0.743539 0.113654 3 6 0 0.554092 -0.649655 0.261774 4 6 0 1.710642 -1.443370 0.130424 5 6 0 2.948215 -0.862120 -0.137809 6 6 0 3.051091 0.526943 -0.279058 7 1 0 1.994672 2.400440 -0.275060 8 1 0 1.636647 -2.524419 0.237586 9 1 0 3.833911 -1.487188 -0.239340 10 1 0 4.016200 0.984745 -0.487005 11 6 0 -0.730268 -1.330694 0.584217 12 1 0 -0.816072 -1.467119 1.681999 13 6 0 -0.516655 1.683068 0.180938 14 1 0 -0.733290 2.104476 -0.824707 15 1 0 -0.341854 2.512965 0.898478 16 1 0 -0.770725 -2.344044 0.140200 17 16 0 -2.197073 -0.391512 0.039585 18 8 0 -2.176288 -0.334088 -1.422676 19 8 0 -1.722390 1.103644 0.678898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1330014 0.7411369 0.6196000 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 343.2643583388 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002372 -0.001543 0.000405 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779775993896E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110141 -0.000025395 0.000007326 2 6 -0.000267234 0.000202591 -0.000394988 3 6 0.000747844 0.000184295 0.000389300 4 6 -0.000166420 -0.000002277 0.000069768 5 6 0.000022190 0.000065851 -0.000008590 6 6 -0.000018960 -0.000032603 0.000008029 7 1 0.000003420 0.000012555 -0.000000099 8 1 -0.000016539 0.000029406 0.000001633 9 1 -0.000001295 0.000014189 0.000015758 10 1 0.000020649 -0.000008966 -0.000005521 11 6 -0.001253548 0.000304372 -0.000706004 12 1 0.000142514 -0.000197559 0.000106095 13 6 -0.000255596 -0.000329164 0.000300488 14 1 -0.000016703 0.000085873 -0.000132644 15 1 0.000057900 0.000017938 0.000081157 16 1 0.000072988 -0.000095329 -0.000002519 17 16 0.000433520 0.001559059 0.001180972 18 8 -0.000023637 -0.000062346 0.000163038 19 8 0.000408766 -0.001722491 -0.001073199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722491 RMS 0.000457768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001902460 RMS 0.000227862 Search for a local minimum. Step number 27 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 25 26 27 DE= -1.71D-05 DEPred=-1.65D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.4469D+00 5.0159D-01 Trust test= 1.04D+00 RLast= 1.67D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 0 -1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00337 0.01305 0.01516 0.01723 Eigenvalues --- 0.01791 0.01966 0.01998 0.02040 0.02177 Eigenvalues --- 0.02406 0.04829 0.05578 0.06959 0.07898 Eigenvalues --- 0.08371 0.09928 0.11084 0.12164 0.12660 Eigenvalues --- 0.14482 0.15772 0.16002 0.16034 0.16098 Eigenvalues --- 0.20238 0.21523 0.22010 0.23038 0.23462 Eigenvalues --- 0.24260 0.24965 0.29676 0.33141 0.34059 Eigenvalues --- 0.34783 0.34868 0.34964 0.35010 0.35905 Eigenvalues --- 0.36097 0.37104 0.37232 0.40348 0.45874 Eigenvalues --- 0.52177 0.53096 0.57704 0.60556 0.66164 Eigenvalues --- 0.78187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-7.44753343D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74430 -0.00226 -1.40093 0.88599 -0.22710 Iteration 1 RMS(Cart)= 0.01492232 RMS(Int)= 0.00016928 Iteration 2 RMS(Cart)= 0.00016140 RMS(Int)= 0.00010384 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65729 0.00008 -0.00053 0.00018 -0.00032 2.65697 R2 2.63357 0.00001 0.00055 -0.00017 0.00036 2.63394 R3 2.05940 0.00001 -0.00010 0.00000 -0.00010 2.05930 R4 2.65489 -0.00007 0.00027 0.00025 0.00060 2.65549 R5 2.84562 -0.00024 -0.00015 -0.00027 -0.00030 2.84532 R6 2.66233 -0.00016 0.00046 -0.00084 -0.00036 2.66197 R7 2.81396 0.00056 0.00041 0.00012 0.00045 2.81441 R8 2.63302 0.00005 0.00037 -0.00019 0.00016 2.63318 R9 2.05766 -0.00003 0.00011 -0.00011 0.00000 2.05766 R10 2.64564 -0.00003 -0.00066 0.00025 -0.00046 2.64518 R11 2.05753 -0.00001 0.00001 0.00003 0.00004 2.05757 R12 2.05647 0.00001 -0.00009 0.00007 -0.00002 2.05645 R13 2.09674 0.00008 0.00020 0.00000 0.00020 2.09695 R14 2.09211 0.00010 0.00014 0.00021 0.00035 2.09246 R15 3.44853 -0.00068 -0.00019 0.00001 -0.00029 3.44825 R16 2.10078 0.00016 -0.00010 0.00038 0.00028 2.10106 R17 2.09934 0.00006 -0.00016 -0.00015 -0.00031 2.09903 R18 2.69741 -0.00026 -0.00001 0.00053 0.00060 2.69801 R19 2.76568 -0.00017 0.00117 -0.00017 0.00100 2.76668 R20 3.20114 -0.00190 -0.00349 -0.00346 -0.00696 3.19418 A1 2.10854 -0.00003 -0.00019 0.00019 0.00007 2.10861 A2 2.08881 0.00002 0.00058 -0.00020 0.00034 2.08915 A3 2.08584 0.00001 -0.00039 0.00001 -0.00041 2.08542 A4 2.08640 -0.00005 0.00084 -0.00058 0.00017 2.08658 A5 2.03563 0.00022 0.00040 0.00022 0.00032 2.03594 A6 2.16059 -0.00017 -0.00116 0.00034 -0.00043 2.16016 A7 2.08061 0.00011 -0.00105 0.00054 -0.00052 2.08009 A8 2.14158 -0.00027 0.00254 0.00013 0.00286 2.14444 A9 2.06075 0.00016 -0.00153 -0.00062 -0.00234 2.05841 A10 2.10840 -0.00005 0.00042 -0.00003 0.00043 2.10882 A11 2.08791 0.00001 0.00010 -0.00015 -0.00008 2.08783 A12 2.08688 0.00004 -0.00051 0.00018 -0.00035 2.08652 A13 2.09277 0.00001 0.00007 -0.00005 0.00000 2.09277 A14 2.09554 0.00001 -0.00031 -0.00002 -0.00032 2.09522 A15 2.09488 -0.00002 0.00024 0.00007 0.00032 2.09520 A16 2.08964 0.00001 -0.00009 -0.00005 -0.00015 2.08949 A17 2.09702 0.00002 -0.00027 0.00003 -0.00024 2.09679 A18 2.09652 -0.00002 0.00036 0.00002 0.00039 2.09691 A19 1.91471 -0.00009 -0.00137 -0.00021 -0.00164 1.91308 A20 1.94260 -0.00004 -0.00204 -0.00062 -0.00270 1.93990 A21 1.97498 0.00002 0.00496 0.00047 0.00552 1.98050 A22 1.85609 -0.00007 0.00234 -0.00076 0.00159 1.85768 A23 1.87172 0.00008 -0.00151 0.00062 -0.00091 1.87081 A24 1.89864 0.00010 -0.00245 0.00047 -0.00202 1.89662 A25 1.92637 0.00005 -0.00018 0.00133 0.00105 1.92742 A26 1.95216 -0.00011 0.00122 -0.00053 0.00053 1.95269 A27 2.00574 0.00003 -0.00203 0.00015 -0.00131 2.00443 A28 1.90898 0.00001 -0.00020 -0.00005 -0.00021 1.90876 A29 1.88058 -0.00010 -0.00002 0.00008 -0.00015 1.88043 A30 1.78322 0.00012 0.00132 -0.00115 0.00001 1.78323 A31 1.88280 -0.00004 -0.00309 0.00000 -0.00304 1.87976 A32 1.68744 0.00012 0.00509 0.00174 0.00699 1.69443 A33 1.91608 -0.00002 -0.00185 0.00155 -0.00034 1.91574 A34 2.05254 0.00038 0.00147 0.00136 0.00319 2.05574 D1 -0.00019 0.00003 0.00115 -0.00063 0.00053 0.00034 D2 -3.10692 -0.00001 -0.00139 -0.00012 -0.00152 -3.10844 D3 3.13831 0.00002 0.00111 -0.00105 0.00007 3.13838 D4 0.03158 -0.00002 -0.00143 -0.00054 -0.00198 0.02960 D5 0.00526 -0.00001 0.00007 -0.00095 -0.00088 0.00438 D6 -3.14006 -0.00001 0.00010 -0.00011 -0.00001 -3.14008 D7 -3.13325 0.00000 0.00011 -0.00053 -0.00042 -3.13367 D8 0.00462 0.00000 0.00013 0.00031 0.00044 0.00506 D9 -0.00462 -0.00003 -0.00148 0.00186 0.00037 -0.00425 D10 3.11257 -0.00003 -0.00302 0.00368 0.00064 3.11322 D11 3.09947 0.00002 0.00129 0.00131 0.00260 3.10207 D12 -0.06652 0.00001 -0.00025 0.00313 0.00287 -0.06366 D13 1.18965 -0.00005 0.02186 -0.00428 0.01748 1.20714 D14 -0.94000 -0.00003 0.02140 -0.00480 0.01665 -0.92335 D15 -2.96281 -0.00012 0.02020 -0.00303 0.01715 -2.94567 D16 -1.91544 -0.00009 0.01914 -0.00373 0.01532 -1.90012 D17 2.23809 -0.00007 0.01868 -0.00425 0.01449 2.25258 D18 0.21528 -0.00016 0.01748 -0.00248 0.01498 0.23026 D19 0.00446 0.00002 0.00063 -0.00156 -0.00094 0.00352 D20 -3.13479 0.00000 -0.00006 -0.00052 -0.00058 -3.13537 D21 -3.11386 0.00003 0.00200 -0.00330 -0.00127 -3.11513 D22 0.03007 0.00001 0.00132 -0.00226 -0.00091 0.02916 D23 -1.63370 -0.00018 -0.02185 -0.00525 -0.02709 -1.66079 D24 2.60010 -0.00001 -0.02261 -0.00380 -0.02639 2.57371 D25 0.45565 -0.00013 -0.02148 -0.00429 -0.02576 0.42989 D26 1.48376 -0.00018 -0.02335 -0.00344 -0.02679 1.45696 D27 -0.56563 -0.00001 -0.02411 -0.00199 -0.02610 -0.59173 D28 -2.71008 -0.00013 -0.02299 -0.00248 -0.02547 -2.73554 D29 0.00058 0.00000 0.00059 0.00000 0.00060 0.00117 D30 -3.13901 -0.00001 0.00055 0.00011 0.00066 -3.13835 D31 3.13983 0.00002 0.00127 -0.00104 0.00024 3.14007 D32 0.00024 0.00000 0.00124 -0.00093 0.00031 0.00055 D33 -0.00543 -0.00001 -0.00094 0.00126 0.00031 -0.00511 D34 3.13989 0.00000 -0.00097 0.00042 -0.00055 3.13934 D35 3.13416 0.00001 -0.00090 0.00115 0.00025 3.13441 D36 -0.00371 0.00001 -0.00093 0.00032 -0.00062 -0.00432 D37 1.13767 0.00007 0.02261 0.00590 0.02853 1.16619 D38 -0.84014 0.00005 0.02339 0.00352 0.02691 -0.81323 D39 -3.03170 0.00002 0.02288 0.00636 0.02928 -3.00242 D40 1.27368 0.00000 0.02366 0.00398 0.02766 1.30135 D41 -1.03096 0.00003 0.02365 0.00603 0.02967 -1.00129 D42 -3.00876 0.00001 0.02443 0.00364 0.02805 -2.98072 D43 -0.82700 -0.00005 -0.01134 0.00247 -0.00899 -0.83599 D44 1.32829 -0.00004 -0.01302 0.00437 -0.00865 1.31964 D45 -2.94470 -0.00001 -0.01266 0.00382 -0.00894 -2.95364 D46 1.07354 0.00009 -0.00784 -0.00283 -0.01048 1.06307 D47 -0.87691 0.00009 -0.00615 -0.00401 -0.01009 -0.88700 Item Value Threshold Converged? Maximum Force 0.001902 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.079893 0.001800 NO RMS Displacement 0.014924 0.001200 NO Predicted change in Energy=-1.213441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202235 0.164998 0.055511 2 6 0 -0.979822 -0.579287 -0.104593 3 6 0 -0.932776 -1.981239 -0.021074 4 6 0 0.303038 -2.613988 0.217036 5 6 0 1.469109 -1.867362 0.373379 6 6 0 1.419236 -0.470653 0.295487 7 1 0 0.169023 1.252145 -0.011789 8 1 0 0.348774 -3.700223 0.277305 9 1 0 2.418059 -2.369763 0.553957 10 1 0 2.327200 0.116339 0.419097 11 6 0 -2.143830 -2.839338 -0.143907 12 1 0 -2.538015 -3.074054 0.866471 13 6 0 -2.233134 0.199697 -0.403695 14 1 0 -2.183697 0.637550 -1.424483 15 1 0 -2.403547 1.009945 0.336738 16 1 0 -1.899487 -3.809654 -0.618101 17 16 0 -3.498115 -2.055212 -1.082369 18 8 0 -3.054993 -1.915575 -2.470758 19 8 0 -3.443277 -0.552205 -0.310982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406006 0.000000 3 C 2.429084 1.405225 0.000000 4 C 2.785502 2.426764 1.408653 0.000000 5 C 2.415885 2.807999 2.436722 1.393419 0.000000 6 C 1.393819 2.434614 2.813190 2.417838 1.399768 7 H 1.089734 2.163933 3.415965 3.875218 3.401456 8 H 3.874352 3.413393 2.164788 1.088866 2.150293 9 H 3.403431 3.896805 3.421945 2.155569 1.088817 10 H 2.156395 3.419729 3.901413 3.404813 2.161823 11 C 3.817044 2.542496 1.489320 2.483591 3.776990 12 H 4.319501 3.097546 2.135129 2.950425 4.213821 13 C 2.478527 1.505679 2.567842 3.838529 4.310822 14 H 2.847166 2.161508 3.223727 4.410322 4.780155 15 H 2.753747 2.178858 3.352368 4.524690 4.824697 16 H 4.546301 3.397756 2.152690 2.641626 4.012851 17 S 4.462812 3.078343 2.777190 4.055792 5.179557 18 O 4.617397 3.419171 3.241769 4.357567 5.344057 19 O 3.733424 2.472233 2.903240 4.308669 5.131231 6 7 8 9 10 6 C 0.000000 7 H 2.150694 0.000000 8 H 3.402403 4.964055 0.000000 9 H 2.161267 4.300750 2.475601 0.000000 10 H 1.088227 2.476579 4.301212 2.491415 0.000000 11 C 4.301067 4.701806 2.670509 4.638787 5.389166 12 H 4.771117 5.178358 3.012102 5.015612 5.835158 13 C 3.778628 2.651716 4.726456 5.399336 4.634715 14 H 4.143372 2.812246 5.303373 5.842458 4.900882 15 H 4.099700 2.607345 5.455683 5.892155 4.815109 16 H 4.795571 5.501651 2.422479 4.699810 5.861236 17 S 5.346930 5.052985 4.399242 6.146351 6.395649 18 O 5.455147 5.145412 4.724664 6.269728 6.438007 19 O 4.900866 4.048939 4.963442 6.197330 5.854773 11 12 13 14 15 11 C 0.000000 12 H 1.109656 0.000000 13 C 3.051425 3.524729 0.000000 14 H 3.705430 4.376073 1.111831 0.000000 15 H 3.887859 4.120405 1.110758 1.813536 0.000000 16 H 1.107284 1.775607 4.028919 4.528648 4.939062 17 S 1.824734 2.399543 2.673086 3.015908 3.550652 18 O 2.664168 3.570215 3.069622 2.893492 4.106712 19 O 2.635802 2.926708 1.427724 2.059597 1.985168 16 17 18 19 16 H 0.000000 17 S 2.418517 0.000000 18 O 2.890514 1.464063 0.000000 19 O 3.617816 1.690289 2.583443 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 1.917557 1.319656 -0.155925 2 6 0 0.662420 0.742624 0.105838 3 6 0 0.557088 -0.651088 0.251186 4 6 0 1.714573 -1.444097 0.126004 5 6 0 2.953786 -0.862606 -0.134447 6 6 0 3.057595 0.526388 -0.273273 7 1 0 2.001503 2.399927 -0.272062 8 1 0 1.640271 -2.525291 0.231499 9 1 0 3.839793 -1.487941 -0.231759 10 1 0 4.023815 0.984770 -0.474623 11 6 0 -0.727725 -1.336300 0.563935 12 1 0 -0.805881 -1.499565 1.658729 13 6 0 -0.512554 1.681963 0.170253 14 1 0 -0.736116 2.093647 -0.838065 15 1 0 -0.335124 2.518856 0.878710 16 1 0 -0.771029 -2.337932 0.093894 17 16 0 -2.200501 -0.387491 0.053694 18 8 0 -2.208669 -0.330737 -1.409245 19 8 0 -1.714539 1.105005 0.680888 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1420370 0.7382818 0.6166766 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 343.1350285758 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000646 -0.001179 0.000472 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779952486554E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232330 -0.000086109 -0.000051242 2 6 -0.000443941 -0.000092512 -0.000272423 3 6 0.000569891 0.000486671 0.000203876 4 6 0.000011000 -0.000066465 0.000055739 5 6 0.000048604 -0.000030089 -0.000000962 6 6 -0.000102188 0.000099650 0.000029122 7 1 -0.000030597 0.000043512 0.000008412 8 1 -0.000006439 0.000001998 0.000008207 9 1 0.000007659 0.000031870 0.000028992 10 1 0.000036512 -0.000020856 -0.000024515 11 6 -0.001204166 0.000595518 -0.000386016 12 1 0.000152604 -0.000303127 0.000034773 13 6 -0.000315477 -0.000413497 0.000037804 14 1 0.000047450 0.000048147 -0.000064739 15 1 0.000026946 0.000040138 0.000121238 16 1 0.000021514 -0.000182328 0.000031931 17 16 0.000508181 0.000840035 0.000241444 18 8 -0.000071232 -0.000087862 0.000355395 19 8 0.000511349 -0.000904695 -0.000357036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204166 RMS 0.000317825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039581 RMS 0.000163160 Search for a local minimum. Step number 28 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 25 26 27 28 DE= -1.76D-05 DEPred=-1.21D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.4469D+00 3.1716D-01 Trust test= 1.45D+00 RLast= 1.06D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 0 -1 1 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00419 0.01315 0.01518 0.01720 Eigenvalues --- 0.01791 0.01968 0.01983 0.02042 0.02180 Eigenvalues --- 0.02405 0.04765 0.05556 0.07152 0.08201 Eigenvalues --- 0.08828 0.09983 0.11061 0.12193 0.12617 Eigenvalues --- 0.14540 0.15798 0.16002 0.16035 0.16103 Eigenvalues --- 0.20159 0.21555 0.22010 0.23055 0.23517 Eigenvalues --- 0.24794 0.25163 0.30010 0.33124 0.34107 Eigenvalues --- 0.34784 0.34868 0.34965 0.35016 0.35905 Eigenvalues --- 0.36103 0.36995 0.37172 0.40283 0.45501 Eigenvalues --- 0.49442 0.53059 0.55713 0.57783 0.60629 Eigenvalues --- 0.75678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.23456479D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68892 -0.11130 -0.89199 0.22615 0.08822 Iteration 1 RMS(Cart)= 0.01596866 RMS(Int)= 0.00014957 Iteration 2 RMS(Cart)= 0.00018182 RMS(Int)= 0.00003090 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65697 0.00013 -0.00001 -0.00002 -0.00002 2.65695 R2 2.63394 -0.00007 0.00010 0.00002 0.00012 2.63405 R3 2.05930 0.00004 -0.00004 0.00009 0.00005 2.05935 R4 2.65549 -0.00031 -0.00007 -0.00035 -0.00040 2.65509 R5 2.84532 -0.00032 -0.00076 0.00002 -0.00072 2.84460 R6 2.66197 0.00007 -0.00043 0.00081 0.00038 2.66235 R7 2.81441 0.00051 0.00111 0.00072 0.00181 2.81622 R8 2.63318 0.00005 0.00004 0.00024 0.00028 2.63346 R9 2.05766 0.00000 -0.00003 0.00009 0.00006 2.05772 R10 2.64518 0.00003 -0.00002 -0.00007 -0.00010 2.64508 R11 2.05757 0.00000 0.00001 0.00000 0.00001 2.05757 R12 2.05645 0.00002 0.00001 0.00001 0.00002 2.05647 R13 2.09695 0.00004 0.00041 -0.00003 0.00038 2.09733 R14 2.09246 0.00015 0.00042 0.00046 0.00088 2.09334 R15 3.44825 -0.00059 -0.00108 -0.00134 -0.00244 3.44580 R16 2.10106 0.00008 0.00043 -0.00001 0.00042 2.10148 R17 2.09903 0.00011 -0.00008 0.00027 0.00019 2.09922 R18 2.69801 -0.00043 -0.00033 -0.00091 -0.00123 2.69678 R19 2.76668 -0.00037 0.00073 -0.00030 0.00043 2.76710 R20 3.19418 -0.00104 -0.00573 0.00046 -0.00526 3.18892 A1 2.10861 0.00003 -0.00013 0.00021 0.00010 2.10870 A2 2.08915 -0.00004 0.00020 -0.00025 -0.00006 2.08909 A3 2.08542 0.00002 -0.00007 0.00005 -0.00003 2.08539 A4 2.08658 -0.00004 0.00027 -0.00013 0.00011 2.08669 A5 2.03594 0.00007 0.00074 0.00023 0.00089 2.03684 A6 2.16016 -0.00003 -0.00098 -0.00006 -0.00094 2.15922 A7 2.08009 0.00010 -0.00023 0.00014 -0.00010 2.07999 A8 2.14444 -0.00025 0.00143 -0.00005 0.00144 2.14589 A9 2.05841 0.00015 -0.00120 -0.00009 -0.00135 2.05706 A10 2.10882 -0.00005 0.00021 -0.00020 0.00003 2.10885 A11 2.08783 0.00002 -0.00019 0.00035 0.00016 2.08799 A12 2.08652 0.00003 -0.00002 -0.00015 -0.00018 2.08634 A13 2.09277 -0.00003 0.00002 -0.00009 -0.00007 2.09270 A14 2.09522 0.00005 -0.00009 0.00014 0.00006 2.09528 A15 2.09520 -0.00002 0.00007 -0.00006 0.00001 2.09521 A16 2.08949 -0.00001 -0.00013 0.00007 -0.00006 2.08943 A17 2.09679 0.00004 0.00002 0.00004 0.00006 2.09685 A18 2.09691 -0.00003 0.00011 -0.00012 -0.00001 2.09690 A19 1.91308 -0.00002 -0.00159 -0.00004 -0.00168 1.91140 A20 1.93990 -0.00002 -0.00181 -0.00107 -0.00291 1.93699 A21 1.98050 0.00000 0.00396 0.00137 0.00539 1.98589 A22 1.85768 -0.00015 0.00024 -0.00146 -0.00121 1.85647 A23 1.87081 0.00015 -0.00048 0.00180 0.00131 1.87212 A24 1.89662 0.00003 -0.00046 -0.00068 -0.00117 1.89546 A25 1.92742 0.00000 0.00073 -0.00032 0.00040 1.92782 A26 1.95269 -0.00011 0.00117 -0.00066 0.00045 1.95314 A27 2.00443 0.00004 -0.00319 -0.00024 -0.00330 2.00113 A28 1.90876 0.00003 -0.00019 0.00001 -0.00017 1.90859 A29 1.88043 -0.00002 0.00168 0.00023 0.00184 1.88227 A30 1.78323 0.00006 -0.00018 0.00111 0.00091 1.78414 A31 1.87976 0.00000 -0.00203 -0.00016 -0.00219 1.87757 A32 1.69443 -0.00001 0.00270 0.00053 0.00332 1.69775 A33 1.91574 0.00005 0.00037 -0.00175 -0.00142 1.91432 A34 2.05574 0.00019 -0.00016 -0.00077 -0.00089 2.05485 D1 0.00034 0.00000 0.00046 -0.00186 -0.00139 -0.00105 D2 -3.10844 -0.00004 -0.00050 -0.00313 -0.00362 -3.11206 D3 3.13838 0.00001 -0.00016 -0.00012 -0.00027 3.13811 D4 0.02960 -0.00002 -0.00112 -0.00139 -0.00251 0.02710 D5 0.00438 0.00000 -0.00097 0.00089 -0.00009 0.00429 D6 -3.14008 0.00000 -0.00016 0.00006 -0.00010 -3.14018 D7 -3.13367 -0.00002 -0.00035 -0.00085 -0.00120 -3.13487 D8 0.00506 -0.00002 0.00046 -0.00168 -0.00121 0.00385 D9 -0.00425 0.00000 0.00048 0.00155 0.00202 -0.00223 D10 3.11322 0.00000 0.00062 0.00130 0.00190 3.11512 D11 3.10207 0.00004 0.00154 0.00292 0.00446 3.10652 D12 -0.06366 0.00004 0.00169 0.00267 0.00434 -0.05932 D13 1.20714 -0.00006 0.01836 0.00427 0.02260 1.22974 D14 -0.92335 -0.00003 0.01729 0.00495 0.02223 -0.90112 D15 -2.94567 -0.00006 0.01883 0.00415 0.02294 -2.92272 D16 -1.90012 -0.00010 0.01733 0.00295 0.02024 -1.87988 D17 2.25258 -0.00006 0.01626 0.00362 0.01987 2.27245 D18 0.23026 -0.00009 0.01780 0.00283 0.02058 0.25085 D19 0.00352 0.00001 -0.00092 -0.00031 -0.00122 0.00230 D20 -3.13537 -0.00001 -0.00064 -0.00098 -0.00162 -3.13700 D21 -3.11513 0.00001 -0.00111 -0.00007 -0.00115 -3.11628 D22 0.02916 0.00000 -0.00083 -0.00074 -0.00155 0.02761 D23 -1.66079 -0.00019 -0.02181 -0.00905 -0.03085 -1.69163 D24 2.57371 0.00002 -0.02001 -0.00659 -0.02659 2.54712 D25 0.42989 -0.00001 -0.02092 -0.00588 -0.02680 0.40309 D26 1.45696 -0.00019 -0.02165 -0.00930 -0.03095 1.42601 D27 -0.59173 0.00002 -0.01985 -0.00684 -0.02669 -0.61842 D28 -2.73554 -0.00001 -0.02076 -0.00613 -0.02690 -2.76245 D29 0.00117 -0.00001 0.00041 -0.00067 -0.00025 0.00092 D30 -3.13835 -0.00002 0.00038 -0.00064 -0.00026 -3.13861 D31 3.14007 0.00001 0.00013 0.00001 0.00015 3.14022 D32 0.00055 0.00000 0.00010 0.00004 0.00014 0.00069 D33 -0.00511 0.00001 0.00053 0.00038 0.00091 -0.00421 D34 3.13934 0.00001 -0.00028 0.00121 0.00092 3.14026 D35 3.13441 0.00001 0.00057 0.00035 0.00092 3.13533 D36 -0.00432 0.00002 -0.00025 0.00118 0.00093 -0.00339 D37 1.16619 0.00000 0.01981 0.00238 0.02221 1.18840 D38 -0.81323 -0.00005 0.01889 0.00412 0.02302 -0.79021 D39 -3.00242 0.00008 0.01994 0.00443 0.02440 -2.97802 D40 1.30135 0.00003 0.01902 0.00617 0.02521 1.32655 D41 -1.00129 0.00000 0.01976 0.00333 0.02308 -0.97821 D42 -2.98072 -0.00005 0.01884 0.00506 0.02389 -2.95682 D43 -0.83599 -0.00010 -0.01714 -0.00368 -0.02087 -0.85686 D44 1.31964 -0.00008 -0.01710 -0.00409 -0.02122 1.29842 D45 -2.95364 -0.00002 -0.01674 -0.00348 -0.02028 -2.97392 D46 1.06307 0.00016 -0.00036 0.00030 0.00000 1.06307 D47 -0.88700 0.00015 0.00062 0.00073 0.00135 -0.88564 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.073933 0.001800 NO RMS Displacement 0.015965 0.001200 NO Predicted change in Energy=-5.879779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204479 0.165747 0.055135 2 6 0 -0.977020 -0.578471 -0.109272 3 6 0 -0.930704 -1.980163 -0.024559 4 6 0 0.303774 -2.612901 0.221579 5 6 0 1.469295 -1.866249 0.383142 6 6 0 1.420213 -0.469734 0.302231 7 1 0 0.171693 1.252858 -0.013375 8 1 0 0.348994 -3.699043 0.284402 9 1 0 2.417070 -2.368532 0.570130 10 1 0 2.327764 0.117240 0.429019 11 6 0 -2.140696 -2.840464 -0.153913 12 1 0 -2.520640 -3.100185 0.856024 13 6 0 -2.229916 0.199384 -0.411124 14 1 0 -2.188400 0.619056 -1.440113 15 1 0 -2.391594 1.023280 0.316244 16 1 0 -1.894331 -3.799339 -0.650874 17 16 0 -3.511096 -2.050469 -1.061023 18 8 0 -3.094116 -1.910166 -2.457655 19 8 0 -3.438787 -0.549726 -0.292769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405997 0.000000 3 C 2.428974 1.405013 0.000000 4 C 2.785398 2.426685 1.408856 0.000000 5 C 2.415855 2.808078 2.437045 1.393568 0.000000 6 C 1.393881 2.434725 2.813360 2.417872 1.399718 7 H 1.089761 2.163909 3.415820 3.875144 3.401445 8 H 3.874280 3.413395 2.165094 1.088897 2.150339 9 H 3.403432 3.896890 3.422290 2.155742 1.088820 10 H 2.156498 3.419849 3.901595 3.404884 2.161783 11 C 3.818488 2.544160 1.490280 2.483589 3.777507 12 H 4.328280 3.110242 2.134895 2.935521 4.203070 13 C 2.478872 1.505297 2.566672 3.837817 4.310668 14 H 2.857818 2.161631 3.215825 4.406551 4.783276 15 H 2.746477 2.178919 3.357234 4.527227 4.822896 16 H 4.541515 3.392460 2.151802 2.645841 4.014972 17 S 4.467988 3.081258 2.781659 4.063820 5.188819 18 O 4.637268 3.430803 3.256564 4.383810 5.375573 19 O 3.729118 2.468764 2.899753 4.304417 5.126340 6 7 8 9 10 6 C 0.000000 7 H 2.150752 0.000000 8 H 3.402391 4.964014 0.000000 9 H 2.161232 4.300774 2.475649 0.000000 10 H 1.088238 2.476688 4.301216 2.491376 0.000000 11 C 4.302152 4.703423 2.669801 4.638986 5.390266 12 H 4.770355 5.191676 2.986668 4.999803 5.834482 13 C 3.778893 2.652496 4.725702 5.399215 4.635195 14 H 4.152507 2.829722 5.297008 5.846119 4.913371 15 H 4.093796 2.594571 5.460053 5.890000 4.806867 16 H 4.793838 5.495412 2.432552 4.703853 5.859338 17 S 5.354904 5.056924 4.407750 6.156702 6.404021 18 O 5.483702 5.161854 4.751207 6.304820 6.468389 19 O 4.895948 4.045113 4.959699 6.192230 5.849695 11 12 13 14 15 11 C 0.000000 12 H 1.109858 0.000000 13 C 3.052015 3.546454 0.000000 14 H 3.691187 4.383535 1.112054 0.000000 15 H 3.900323 4.160647 1.110860 1.813691 0.000000 16 H 1.107749 1.775337 4.019936 4.497954 4.943708 17 S 1.823441 2.399579 2.669388 3.003264 3.549378 18 O 2.661145 3.567281 3.063549 2.872747 4.097946 19 O 2.636627 2.944072 1.427075 2.060562 1.985411 16 17 18 19 16 H 0.000000 17 S 2.416754 0.000000 18 O 2.876268 1.464288 0.000000 19 O 3.615739 1.687505 2.579986 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 1.920733 1.319782 -0.155305 2 6 0 0.664717 0.740796 0.097736 3 6 0 0.559877 -0.653158 0.239024 4 6 0 1.719463 -1.444557 0.121032 5 6 0 2.959859 -0.861026 -0.129847 6 6 0 3.062656 0.528218 -0.266388 7 1 0 2.004103 2.400435 -0.268527 8 1 0 1.646105 -2.526001 0.224925 9 1 0 3.847445 -1.484991 -0.221433 10 1 0 4.029519 0.988136 -0.461106 11 6 0 -0.726342 -1.342880 0.540453 12 1 0 -0.796255 -1.537004 1.630964 13 6 0 -0.511689 1.677816 0.160829 14 1 0 -0.746027 2.076073 -0.850675 15 1 0 -0.330397 2.524370 0.856883 16 1 0 -0.771919 -2.331979 0.043751 17 16 0 -2.203374 -0.384888 0.065517 18 8 0 -2.236013 -0.318558 -1.396904 19 8 0 -1.704516 1.100960 0.690872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1527539 0.7359376 0.6145171 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 343.0844396086 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001721 -0.001047 0.000237 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780041285761E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306469 -0.000082664 0.000026504 2 6 -0.000203508 -0.000114247 -0.000113529 3 6 0.000244529 0.000120347 0.000110521 4 6 0.000011438 0.000039352 0.000057511 5 6 -0.000108607 -0.000144881 -0.000035322 6 6 -0.000150262 0.000162964 -0.000052465 7 1 -0.000025704 0.000029130 -0.000009220 8 1 -0.000021839 0.000033692 -0.000015469 9 1 -0.000005559 0.000024165 0.000024789 10 1 0.000022509 -0.000017398 -0.000011455 11 6 -0.000368156 0.000366429 0.000052753 12 1 0.000089059 -0.000224073 -0.000072143 13 6 0.000010154 0.000018668 -0.000133912 14 1 0.000037933 0.000054586 0.000001096 15 1 -0.000026812 -0.000015133 0.000071665 16 1 0.000012093 -0.000135384 0.000020307 17 16 0.000254852 0.000088299 -0.000260798 18 8 -0.000064615 -0.000082593 0.000185845 19 8 -0.000013975 -0.000121259 0.000153323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368156 RMS 0.000129794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203572 RMS 0.000055714 Search for a local minimum. Step number 29 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 25 26 27 28 29 DE= -8.88D-06 DEPred=-5.88D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.4469D+00 3.3397D-01 Trust test= 1.51D+00 RLast= 1.11D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 1 0 -1 1 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00057 0.00331 0.01254 0.01525 0.01701 Eigenvalues --- 0.01787 0.01946 0.01975 0.02040 0.02168 Eigenvalues --- 0.02404 0.04697 0.05541 0.06951 0.07831 Eigenvalues --- 0.08276 0.09776 0.11075 0.12196 0.12585 Eigenvalues --- 0.14737 0.15705 0.16001 0.16036 0.16098 Eigenvalues --- 0.20059 0.21560 0.22011 0.23086 0.23304 Eigenvalues --- 0.24732 0.24876 0.29929 0.33017 0.34192 Eigenvalues --- 0.34785 0.34870 0.34965 0.35013 0.35878 Eigenvalues --- 0.36235 0.36561 0.37159 0.40273 0.44099 Eigenvalues --- 0.48321 0.52984 0.53528 0.58294 0.60704 Eigenvalues --- 0.73446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-8.15980411D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13381 0.12869 -0.41418 -0.07001 0.22169 Iteration 1 RMS(Cart)= 0.00326654 RMS(Int)= 0.00008681 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00008661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65695 0.00013 0.00026 0.00012 0.00041 2.65736 R2 2.63405 -0.00017 -0.00017 -0.00017 -0.00036 2.63369 R3 2.05935 0.00003 0.00003 0.00006 0.00009 2.05944 R4 2.65509 -0.00009 -0.00001 -0.00012 -0.00005 2.65504 R5 2.84460 -0.00003 -0.00037 0.00002 -0.00033 2.84426 R6 2.66235 -0.00011 -0.00023 -0.00002 -0.00023 2.66212 R7 2.81622 0.00010 0.00049 -0.00001 0.00050 2.81672 R8 2.63346 -0.00012 -0.00010 -0.00011 -0.00023 2.63323 R9 2.05772 -0.00004 -0.00006 -0.00004 -0.00010 2.05762 R10 2.64508 0.00007 0.00011 0.00015 0.00021 2.64530 R11 2.05757 -0.00001 0.00000 -0.00003 -0.00003 2.05754 R12 2.05647 0.00001 0.00004 0.00000 0.00004 2.05651 R13 2.09733 -0.00004 0.00016 -0.00019 -0.00002 2.09731 R14 2.09334 0.00011 0.00018 0.00023 0.00042 2.09376 R15 3.44580 -0.00015 -0.00132 0.00009 -0.00123 3.44457 R16 2.10148 0.00002 0.00027 -0.00020 0.00007 2.10155 R17 2.09922 0.00004 0.00016 0.00008 0.00024 2.09946 R18 2.69678 0.00004 -0.00019 0.00049 0.00030 2.69708 R19 2.76710 -0.00020 -0.00030 0.00003 -0.00027 2.76683 R20 3.18892 -0.00002 -0.00197 0.00006 -0.00195 3.18697 A1 2.10870 0.00000 0.00005 0.00002 0.00013 2.10883 A2 2.08909 -0.00003 -0.00020 -0.00008 -0.00030 2.08878 A3 2.08539 0.00003 0.00014 0.00006 0.00017 2.08557 A4 2.08669 -0.00006 -0.00037 -0.00003 -0.00045 2.08624 A5 2.03684 0.00003 0.00040 -0.00012 0.00004 2.03688 A6 2.15922 0.00003 0.00001 0.00016 0.00045 2.15967 A7 2.07999 0.00006 0.00043 0.00004 0.00042 2.08041 A8 2.14589 -0.00001 -0.00087 0.00027 -0.00033 2.14556 A9 2.05706 -0.00005 0.00047 -0.00030 -0.00006 2.05701 A10 2.10885 -0.00001 -0.00018 -0.00001 -0.00013 2.10872 A11 2.08799 -0.00002 -0.00008 0.00001 -0.00010 2.08790 A12 2.08634 0.00003 0.00025 0.00000 0.00023 2.08657 A13 2.09270 0.00001 0.00000 0.00002 0.00001 2.09271 A14 2.09528 0.00001 0.00017 0.00000 0.00018 2.09545 A15 2.09521 -0.00003 -0.00017 -0.00001 -0.00018 2.09503 A16 2.08943 -0.00001 0.00007 -0.00004 0.00002 2.08945 A17 2.09685 0.00003 0.00018 0.00002 0.00021 2.09706 A18 2.09690 -0.00002 -0.00025 0.00001 -0.00023 2.09667 A19 1.91140 0.00005 -0.00012 0.00075 0.00055 1.91194 A20 1.93699 -0.00001 -0.00004 -0.00032 -0.00046 1.93652 A21 1.98589 -0.00004 -0.00069 0.00016 -0.00023 1.98566 A22 1.85647 -0.00012 -0.00139 -0.00055 -0.00190 1.85457 A23 1.87212 0.00010 0.00103 0.00049 0.00146 1.87358 A24 1.89546 0.00002 0.00120 -0.00054 0.00052 1.89598 A25 1.92782 0.00001 0.00050 0.00018 0.00062 1.92844 A26 1.95314 -0.00002 -0.00061 0.00018 -0.00052 1.95262 A27 2.00113 -0.00004 0.00032 -0.00044 0.00018 2.00131 A28 1.90859 0.00001 -0.00001 0.00003 0.00004 1.90863 A29 1.88227 0.00004 -0.00036 0.00041 -0.00004 1.88223 A30 1.78414 0.00000 0.00012 -0.00037 -0.00035 1.78380 A31 1.87757 0.00003 0.00003 0.00001 0.00005 1.87762 A32 1.69775 0.00000 -0.00035 0.00023 0.00018 1.69793 A33 1.91432 0.00006 0.00120 0.00003 0.00116 1.91548 A34 2.05485 -0.00004 0.00167 -0.00047 0.00141 2.05626 D1 -0.00105 0.00000 -0.00065 -0.00016 -0.00082 -0.00186 D2 -3.11206 -0.00001 -0.00174 -0.00043 -0.00219 -3.11425 D3 3.13811 0.00000 -0.00045 -0.00063 -0.00108 3.13703 D4 0.02710 -0.00001 -0.00153 -0.00090 -0.00245 0.02464 D5 0.00429 -0.00001 -0.00012 -0.00062 -0.00074 0.00354 D6 -3.14018 -0.00001 -0.00005 -0.00048 -0.00053 -3.14071 D7 -3.13487 -0.00001 -0.00032 -0.00015 -0.00048 -3.13535 D8 0.00385 0.00000 -0.00026 -0.00001 -0.00027 0.00358 D9 -0.00223 0.00001 0.00093 0.00090 0.00184 -0.00039 D10 3.11512 0.00003 0.00225 0.00149 0.00375 3.11886 D11 3.10652 0.00002 0.00210 0.00118 0.00331 3.10983 D12 -0.05932 0.00004 0.00341 0.00178 0.00521 -0.05411 D13 1.22974 -0.00005 -0.00701 0.00041 -0.00663 1.22310 D14 -0.90112 -0.00005 -0.00693 0.00012 -0.00677 -0.90789 D15 -2.92272 -0.00002 -0.00687 0.00076 -0.00608 -2.92880 D16 -1.87988 -0.00006 -0.00813 0.00013 -0.00805 -1.88793 D17 2.27245 -0.00006 -0.00806 -0.00016 -0.00819 2.26427 D18 0.25085 -0.00003 -0.00799 0.00048 -0.00750 0.24335 D19 0.00230 -0.00001 -0.00046 -0.00088 -0.00135 0.00095 D20 -3.13700 0.00000 -0.00033 -0.00034 -0.00068 -3.13768 D21 -3.11628 -0.00003 -0.00170 -0.00145 -0.00315 -3.11943 D22 0.02761 -0.00001 -0.00158 -0.00092 -0.00249 0.02512 D23 -1.69163 -0.00012 0.00092 -0.00397 -0.00306 -1.69470 D24 2.54712 0.00000 0.00272 -0.00357 -0.00079 2.54633 D25 0.40309 0.00002 0.00170 -0.00272 -0.00096 0.40214 D26 1.42601 -0.00010 0.00222 -0.00338 -0.00117 1.42484 D27 -0.61842 0.00002 0.00402 -0.00297 0.00110 -0.61732 D28 -2.76245 0.00004 0.00300 -0.00212 0.00093 -2.76151 D29 0.00092 0.00000 -0.00031 0.00010 -0.00020 0.00072 D30 -3.13861 0.00000 -0.00029 0.00001 -0.00028 -3.13889 D31 3.14022 -0.00001 -0.00044 -0.00043 -0.00087 3.13935 D32 0.00069 -0.00002 -0.00042 -0.00052 -0.00094 -0.00025 D33 -0.00421 0.00001 0.00060 0.00065 0.00125 -0.00295 D34 3.14026 0.00001 0.00054 0.00050 0.00104 3.14130 D35 3.13533 0.00002 0.00058 0.00074 0.00133 3.13666 D36 -0.00339 0.00001 0.00052 0.00060 0.00111 -0.00228 D37 1.18840 -0.00001 -0.00118 0.00156 0.00039 1.18879 D38 -0.79021 -0.00008 -0.00234 0.00142 -0.00096 -0.79117 D39 -2.97802 0.00010 -0.00105 0.00294 0.00196 -2.97606 D40 1.32655 0.00003 -0.00221 0.00281 0.00062 1.32717 D41 -0.97821 0.00002 -0.00153 0.00228 0.00075 -0.97746 D42 -2.95682 -0.00005 -0.00269 0.00215 -0.00059 -2.95742 D43 -0.85686 -0.00003 0.00645 -0.00142 0.00496 -0.85190 D44 1.29842 -0.00001 0.00704 -0.00119 0.00586 1.30428 D45 -2.97392 0.00001 0.00694 -0.00116 0.00573 -2.96819 D46 1.06307 0.00011 -0.00152 0.00055 -0.00080 1.06227 D47 -0.88564 0.00006 -0.00172 0.00043 -0.00126 -0.88690 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.013608 0.001800 NO RMS Displacement 0.003267 0.001200 NO Predicted change in Energy=-1.344430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204916 0.165611 0.052352 2 6 0 -0.977387 -0.578286 -0.109539 3 6 0 -0.931073 -1.979848 -0.023158 4 6 0 0.302948 -2.612743 0.224175 5 6 0 1.468770 -1.866369 0.383772 6 6 0 1.420418 -0.469921 0.299395 7 1 0 0.172453 1.252635 -0.018441 8 1 0 0.347499 -3.698751 0.288834 9 1 0 2.416362 -2.368503 0.571996 10 1 0 2.328606 0.116636 0.423724 11 6 0 -2.141136 -2.840220 -0.154417 12 1 0 -2.522054 -3.101722 0.854682 13 6 0 -2.230523 0.199886 -0.408678 14 1 0 -2.188732 0.625555 -1.435229 15 1 0 -2.393565 1.019463 0.323445 16 1 0 -1.893418 -3.799378 -0.650649 17 16 0 -3.509135 -2.050296 -1.063896 18 8 0 -3.089852 -1.910876 -2.459777 19 8 0 -3.439117 -0.550749 -0.295362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406212 0.000000 3 C 2.428820 1.404985 0.000000 4 C 2.785387 2.426858 1.408736 0.000000 5 C 2.415803 2.808238 2.436743 1.393445 0.000000 6 C 1.393691 2.434839 2.813082 2.417868 1.399830 7 H 1.089810 2.163955 3.415661 3.875182 3.401528 8 H 3.874215 3.413404 2.164882 1.088843 2.150322 9 H 3.403271 3.897037 3.422073 2.155726 1.088806 10 H 2.156472 3.420069 3.901340 3.404794 2.161763 11 C 3.818603 2.544144 1.490544 2.483671 3.777493 12 H 4.330769 3.111823 2.135514 2.935519 4.204108 13 C 2.478929 1.505120 2.566795 3.837950 4.310703 14 H 2.855521 2.161954 3.219282 4.410064 4.784953 15 H 2.748574 2.178494 3.354830 4.524816 4.821753 16 H 4.540744 3.392249 2.151870 2.645268 4.013834 17 S 4.466590 3.080156 2.781097 4.062936 5.187399 18 O 4.634446 3.429566 3.256102 4.382614 5.372968 19 O 3.730020 2.468886 2.899431 4.304043 5.126347 6 7 8 9 10 6 C 0.000000 7 H 2.150728 0.000000 8 H 3.402442 4.963998 0.000000 9 H 2.161210 4.300742 2.475871 0.000000 10 H 1.088261 2.476892 4.301181 2.491104 0.000000 11 C 4.302200 4.703471 2.669617 4.639071 5.390346 12 H 4.772609 5.194529 2.985123 5.000547 5.837161 13 C 3.778807 2.652331 4.725685 5.399249 4.635243 14 H 4.151500 2.824131 5.301367 5.848097 4.911318 15 H 4.094546 2.599174 5.456755 5.888590 4.808747 16 H 4.792638 5.494574 2.431967 4.702815 5.857895 17 S 5.353190 5.055336 4.406916 6.155397 6.402173 18 O 5.480138 5.158542 4.750447 6.302338 6.464137 19 O 4.896462 4.046272 4.958796 6.192186 5.850565 11 12 13 14 15 11 C 0.000000 12 H 1.109847 0.000000 13 C 3.052029 3.547067 0.000000 14 H 3.695178 4.387185 1.112091 0.000000 15 H 3.897336 4.157269 1.110988 1.813851 0.000000 16 H 1.107969 1.774240 4.020735 4.503644 4.941684 17 S 1.822787 2.400160 2.669733 3.006914 3.548610 18 O 2.660532 3.567373 3.066067 2.880139 4.100980 19 O 2.635583 2.944668 1.427232 2.060692 1.985363 16 17 18 19 16 H 0.000000 17 S 2.416734 0.000000 18 O 2.875907 1.464145 0.000000 19 O 3.615108 1.686472 2.580044 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 1.920028 1.319683 -0.157294 2 6 0 0.664157 0.741104 0.098568 3 6 0 0.559862 -0.652748 0.240989 4 6 0 1.719316 -1.444222 0.123644 5 6 0 2.959276 -0.860980 -0.129374 6 6 0 3.061651 0.528104 -0.268984 7 1 0 2.002965 2.400216 -0.272435 8 1 0 1.645928 -2.525455 0.229134 9 1 0 3.847053 -1.484754 -0.220230 10 1 0 4.028233 0.987531 -0.466360 11 6 0 -0.726960 -1.342615 0.540810 12 1 0 -0.797938 -1.538751 1.630881 13 6 0 -0.511528 1.678515 0.164985 14 1 0 -0.744393 2.083055 -0.844405 15 1 0 -0.330303 2.520785 0.866436 16 1 0 -0.771258 -2.331999 0.044069 17 16 0 -2.202617 -0.384840 0.063676 18 8 0 -2.233424 -0.319188 -1.398672 19 8 0 -1.705730 1.099909 0.690425 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1516525 0.7362154 0.6148295 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 343.0952744442 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000103 -0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780068221638E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099881 -0.000029849 -0.000029903 2 6 0.000008540 -0.000157593 -0.000027407 3 6 -0.000091334 0.000112371 -0.000021783 4 6 0.000081444 0.000000629 0.000024852 5 6 -0.000042067 -0.000078353 -0.000001561 6 6 -0.000063301 0.000081747 -0.000005647 7 1 -0.000016646 0.000011417 0.000003637 8 1 -0.000004946 0.000001145 0.000002206 9 1 0.000001957 0.000010625 0.000008272 10 1 0.000008551 -0.000010337 -0.000007259 11 6 0.000015237 0.000157144 0.000219901 12 1 0.000042630 -0.000102782 -0.000074651 13 6 -0.000070573 0.000056845 -0.000106222 14 1 0.000014530 -0.000003709 0.000042098 15 1 -0.000010865 -0.000019762 0.000032065 16 1 -0.000005915 -0.000050209 -0.000020812 17 16 -0.000012204 -0.000160099 -0.000334372 18 8 -0.000003959 -0.000048359 0.000065704 19 8 0.000049039 0.000229128 0.000230882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334372 RMS 0.000089378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273795 RMS 0.000040483 Search for a local minimum. Step number 30 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 25 26 27 28 29 30 DE= -2.69D-06 DEPred=-1.34D-06 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 1.4469D+00 6.9901D-02 Trust test= 2.00D+00 RLast= 2.33D-02 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 -1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00052 0.00364 0.00992 0.01531 0.01654 Eigenvalues --- 0.01787 0.01887 0.01999 0.02039 0.02143 Eigenvalues --- 0.02404 0.04771 0.05072 0.06035 0.07277 Eigenvalues --- 0.08268 0.09770 0.11111 0.12207 0.12592 Eigenvalues --- 0.14566 0.15619 0.16001 0.16038 0.16098 Eigenvalues --- 0.20165 0.21537 0.22009 0.23052 0.23369 Eigenvalues --- 0.24464 0.24926 0.30207 0.33091 0.34571 Eigenvalues --- 0.34782 0.34869 0.34964 0.35022 0.35930 Eigenvalues --- 0.36058 0.37145 0.38462 0.40333 0.45138 Eigenvalues --- 0.50564 0.52923 0.53473 0.58362 0.60632 Eigenvalues --- 0.72641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.72223324D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37607 -0.32895 -0.24796 0.14277 0.05807 Iteration 1 RMS(Cart)= 0.00426636 RMS(Int)= 0.00002579 Iteration 2 RMS(Cart)= 0.00001214 RMS(Int)= 0.00002397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65736 0.00003 0.00024 -0.00004 0.00020 2.65756 R2 2.63369 -0.00006 -0.00022 0.00003 -0.00020 2.63349 R3 2.05944 0.00001 0.00006 0.00000 0.00006 2.05951 R4 2.65504 -0.00009 -0.00013 -0.00013 -0.00024 2.65480 R5 2.84426 0.00004 -0.00009 0.00016 0.00007 2.84433 R6 2.66212 0.00005 -0.00001 0.00009 0.00009 2.66221 R7 2.81672 -0.00004 0.00015 -0.00014 0.00002 2.81674 R8 2.63323 -0.00005 -0.00012 0.00000 -0.00012 2.63310 R9 2.05762 0.00000 -0.00004 0.00001 -0.00003 2.05758 R10 2.64530 0.00004 0.00017 0.00000 0.00016 2.64546 R11 2.05754 0.00000 -0.00002 0.00000 -0.00002 2.05753 R12 2.05651 0.00000 0.00002 -0.00001 0.00002 2.05653 R13 2.09731 -0.00006 -0.00004 -0.00021 -0.00025 2.09706 R14 2.09376 0.00005 0.00011 0.00008 0.00018 2.09394 R15 3.44457 0.00006 -0.00057 0.00039 -0.00017 3.44440 R16 2.10155 -0.00004 -0.00001 -0.00011 -0.00012 2.10143 R17 2.09946 0.00001 0.00018 -0.00004 0.00014 2.09961 R18 2.69708 -0.00004 -0.00004 -0.00017 -0.00022 2.69685 R19 2.76683 -0.00007 -0.00036 0.00005 -0.00031 2.76652 R20 3.18697 0.00027 0.00051 0.00011 0.00060 3.18757 A1 2.10883 0.00001 0.00005 -0.00003 0.00004 2.10887 A2 2.08878 -0.00002 -0.00021 0.00003 -0.00019 2.08859 A3 2.08557 0.00001 0.00016 0.00000 0.00015 2.08572 A4 2.08624 0.00000 -0.00026 0.00011 -0.00016 2.08608 A5 2.03688 -0.00004 -0.00001 -0.00010 -0.00017 2.03671 A6 2.15967 0.00003 0.00028 0.00001 0.00035 2.16002 A7 2.08041 0.00000 0.00032 -0.00008 0.00022 2.08063 A8 2.14556 0.00004 -0.00084 0.00021 -0.00055 2.14502 A9 2.05701 -0.00004 0.00053 -0.00012 0.00034 2.05735 A10 2.10872 0.00000 -0.00017 0.00003 -0.00012 2.10860 A11 2.08790 -0.00001 -0.00001 0.00002 0.00000 2.08790 A12 2.08657 0.00000 0.00018 -0.00005 0.00012 2.08669 A13 2.09271 -0.00001 0.00000 -0.00001 -0.00001 2.09270 A14 2.09545 0.00001 0.00015 -0.00002 0.00013 2.09559 A15 2.09503 -0.00001 -0.00015 0.00003 -0.00012 2.09490 A16 2.08945 -0.00001 0.00005 -0.00002 0.00003 2.08948 A17 2.09706 0.00002 0.00014 -0.00001 0.00014 2.09719 A18 2.09667 -0.00001 -0.00020 0.00003 -0.00017 2.09651 A19 1.91194 0.00004 0.00055 0.00036 0.00089 1.91283 A20 1.93652 0.00000 0.00037 -0.00018 0.00016 1.93668 A21 1.98566 -0.00003 -0.00133 -0.00005 -0.00128 1.98439 A22 1.85457 -0.00005 -0.00123 0.00007 -0.00115 1.85342 A23 1.87358 0.00005 0.00092 0.00033 0.00123 1.87481 A24 1.89598 -0.00002 0.00072 -0.00050 0.00018 1.89616 A25 1.92844 0.00000 0.00007 0.00009 0.00015 1.92859 A26 1.95262 -0.00001 -0.00044 -0.00019 -0.00064 1.95198 A27 2.00131 -0.00001 0.00049 0.00004 0.00059 2.00190 A28 1.90863 0.00001 0.00006 0.00010 0.00017 1.90880 A29 1.88223 0.00002 -0.00012 -0.00007 -0.00021 1.88202 A30 1.78380 -0.00001 -0.00006 0.00003 -0.00006 1.78374 A31 1.87762 -0.00001 0.00065 -0.00028 0.00038 1.87800 A32 1.69793 -0.00004 -0.00137 0.00011 -0.00117 1.69677 A33 1.91548 0.00005 0.00059 0.00001 0.00058 1.91606 A34 2.05626 -0.00006 0.00018 -0.00004 0.00019 2.05645 D1 -0.00186 -0.00001 -0.00057 -0.00049 -0.00106 -0.00292 D2 -3.11425 -0.00002 -0.00089 -0.00099 -0.00188 -3.11613 D3 3.13703 0.00000 -0.00047 -0.00007 -0.00054 3.13648 D4 0.02464 -0.00001 -0.00080 -0.00057 -0.00137 0.02328 D5 0.00354 0.00000 -0.00006 0.00010 0.00004 0.00358 D6 -3.14071 0.00000 -0.00019 0.00017 -0.00002 -3.14074 D7 -3.13535 -0.00001 -0.00015 -0.00032 -0.00048 -3.13583 D8 0.00358 -0.00001 -0.00029 -0.00025 -0.00054 0.00304 D9 -0.00039 0.00001 0.00077 0.00052 0.00130 0.00091 D10 3.11886 0.00002 0.00160 0.00062 0.00222 3.12109 D11 3.10983 0.00002 0.00111 0.00106 0.00217 3.11200 D12 -0.05411 0.00003 0.00194 0.00115 0.00310 -0.05101 D13 1.22310 -0.00001 -0.00737 -0.00009 -0.00747 1.21563 D14 -0.90789 -0.00002 -0.00719 -0.00016 -0.00734 -0.91523 D15 -2.92880 0.00000 -0.00713 -0.00009 -0.00721 -2.93601 D16 -1.88793 -0.00002 -0.00770 -0.00062 -0.00832 -1.89625 D17 2.26427 -0.00003 -0.00752 -0.00068 -0.00820 2.25607 D18 0.24335 -0.00001 -0.00745 -0.00062 -0.00806 0.23529 D19 0.00095 -0.00001 -0.00036 -0.00018 -0.00055 0.00041 D20 -3.13768 0.00000 -0.00020 -0.00038 -0.00058 -3.13826 D21 -3.11943 -0.00001 -0.00113 -0.00027 -0.00141 -3.12084 D22 0.02512 -0.00001 -0.00097 -0.00047 -0.00144 0.02368 D23 -1.69470 -0.00004 0.00467 -0.00171 0.00295 -1.69174 D24 2.54633 -0.00001 0.00560 -0.00190 0.00372 2.55005 D25 0.40214 0.00004 0.00535 -0.00106 0.00431 0.40645 D26 1.42484 -0.00004 0.00549 -0.00162 0.00386 1.42870 D27 -0.61732 -0.00001 0.00642 -0.00181 0.00463 -0.61269 D28 -2.76151 0.00004 0.00617 -0.00097 0.00522 -2.75629 D29 0.00072 0.00000 -0.00027 -0.00021 -0.00048 0.00024 D30 -3.13889 0.00000 -0.00030 -0.00010 -0.00040 -3.13929 D31 3.13935 -0.00001 -0.00043 -0.00001 -0.00044 3.13891 D32 -0.00025 0.00000 -0.00046 0.00010 -0.00036 -0.00062 D33 -0.00295 0.00001 0.00048 0.00025 0.00073 -0.00222 D34 3.14130 0.00001 0.00061 0.00018 0.00079 -3.14109 D35 3.13666 0.00001 0.00051 0.00014 0.00065 3.13731 D36 -0.00228 0.00000 0.00064 0.00007 0.00071 -0.00156 D37 1.18879 -0.00002 -0.00606 0.00049 -0.00557 1.18321 D38 -0.79117 -0.00005 -0.00633 0.00051 -0.00584 -0.79701 D39 -2.97606 0.00006 -0.00555 0.00114 -0.00439 -2.98045 D40 1.32717 0.00003 -0.00582 0.00116 -0.00466 1.32251 D41 -0.97746 0.00002 -0.00615 0.00113 -0.00501 -0.98247 D42 -2.95742 -0.00001 -0.00642 0.00116 -0.00528 -2.96269 D43 -0.85190 -0.00001 0.00513 0.00012 0.00523 -0.84667 D44 1.30428 0.00000 0.00546 0.00020 0.00567 1.30995 D45 -2.96819 0.00001 0.00545 0.00030 0.00575 -2.96244 D46 1.06227 0.00005 0.00140 -0.00007 0.00138 1.06365 D47 -0.88690 0.00006 0.00112 0.00019 0.00131 -0.88559 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.020622 0.001800 NO RMS Displacement 0.004267 0.001200 NO Predicted change in Energy=-7.874947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204716 0.165232 0.049758 2 6 0 -0.978133 -0.578606 -0.109323 3 6 0 -0.931719 -1.979975 -0.021916 4 6 0 0.302375 -2.612938 0.225138 5 6 0 1.468396 -1.866590 0.382824 6 6 0 1.420276 -0.470185 0.296211 7 1 0 0.172221 1.252201 -0.022357 8 1 0 0.346670 -3.698860 0.291091 9 1 0 2.416065 -2.368493 0.571223 10 1 0 2.328884 0.116197 0.418340 11 6 0 -2.142129 -2.839896 -0.153029 12 1 0 -2.525975 -3.098549 0.855549 13 6 0 -2.231776 0.199915 -0.405599 14 1 0 -2.189068 0.632004 -1.429359 15 1 0 -2.396277 1.014712 0.331633 16 1 0 -1.894069 -3.801193 -0.645153 17 16 0 -3.505534 -2.050758 -1.069882 18 8 0 -3.078939 -1.910071 -2.463245 19 8 0 -3.440000 -0.552025 -0.298673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406319 0.000000 3 C 2.428689 1.404859 0.000000 4 C 2.785412 2.426947 1.408782 0.000000 5 C 2.415806 2.808312 2.436641 1.393379 0.000000 6 C 1.393585 2.434867 2.812925 2.417879 1.399915 7 H 1.089844 2.163962 3.415501 3.875241 3.401632 8 H 3.874222 3.413418 2.164907 1.088825 2.150325 9 H 3.403197 3.897104 3.422049 2.155740 1.088797 10 H 2.156467 3.420167 3.901191 3.404738 2.161745 11 C 3.818324 2.543665 1.490553 2.483973 3.777612 12 H 4.331078 3.110773 2.136073 2.938162 4.206684 13 C 2.478920 1.505156 2.566959 3.838214 4.310838 14 H 2.852344 2.162044 3.222461 4.412969 4.785814 15 H 2.750678 2.178126 3.352324 4.522599 4.820810 16 H 4.540960 3.392804 2.152063 2.644565 4.013178 17 S 4.464321 3.078581 2.779886 4.061194 5.185003 18 O 4.626495 3.424490 3.252003 4.376609 5.364723 19 O 3.730927 2.469281 2.899502 4.304313 5.126877 6 7 8 9 10 6 C 0.000000 7 H 2.150754 0.000000 8 H 3.402498 4.964040 0.000000 9 H 2.161203 4.300767 2.476034 0.000000 10 H 1.088269 2.477079 4.301165 2.490914 0.000000 11 C 4.302101 4.703036 2.670054 4.639385 5.390260 12 H 4.774312 5.194229 2.988491 5.003757 5.839127 13 C 3.778763 2.652052 4.725908 5.399382 4.635246 14 H 4.149672 2.817798 5.305309 5.849150 4.908354 15 H 4.095393 2.603630 5.453729 5.887453 4.810613 16 H 4.792354 5.494927 2.430625 4.702069 5.857499 17 S 5.350516 5.052993 4.405448 6.153009 6.399292 18 O 5.470905 5.150528 4.745622 6.293903 6.453979 19 O 4.897231 4.047187 4.958757 6.192719 5.851552 11 12 13 14 15 11 C 0.000000 12 H 1.109715 0.000000 13 C 3.051603 3.543573 0.000000 14 H 3.699366 4.387635 1.112030 0.000000 15 H 3.893262 4.148521 1.111065 1.813972 0.000000 16 H 1.108067 1.773448 4.022474 4.511678 4.939561 17 S 1.822699 2.400976 2.670068 3.009904 3.548493 18 O 2.660692 3.568282 3.066535 2.884950 4.102649 19 O 2.634395 2.941506 1.427114 2.060390 1.985273 16 17 18 19 16 H 0.000000 17 S 2.416865 0.000000 18 O 2.878492 1.463979 0.000000 19 O 3.614837 1.686790 2.580703 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 1.918255 1.319758 -0.159014 2 6 0 0.662929 0.741308 0.100379 3 6 0 0.559241 -0.652332 0.244062 4 6 0 1.718669 -1.443830 0.126055 5 6 0 2.958046 -0.860627 -0.129530 6 6 0 3.059762 0.528335 -0.271659 7 1 0 2.000606 2.400209 -0.275654 8 1 0 1.645586 -2.524913 0.233100 9 1 0 3.845981 -1.484138 -0.220544 10 1 0 4.025896 0.987534 -0.471786 11 6 0 -0.727617 -1.341734 0.544844 12 1 0 -0.800637 -1.534441 1.635256 13 6 0 -0.512314 1.679098 0.170009 14 1 0 -0.743127 2.089685 -0.837341 15 1 0 -0.331169 2.517042 0.876763 16 1 0 -0.770718 -2.333340 0.052226 17 16 0 -2.201682 -0.385643 0.059813 18 8 0 -2.225342 -0.319997 -1.402502 19 8 0 -1.708076 1.099098 0.690015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491219 0.7369163 0.6155644 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 343.1245850142 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 0.000291 -0.000141 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780079439307E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018679 0.000010245 0.000005573 2 6 0.000063957 -0.000083530 -0.000011275 3 6 -0.000132297 0.000019734 -0.000026600 4 6 0.000060717 0.000013741 0.000022989 5 6 -0.000030118 -0.000052065 -0.000005182 6 6 -0.000023258 0.000043107 -0.000006700 7 1 -0.000002791 -0.000003725 -0.000005237 8 1 -0.000004135 -0.000002919 -0.000000740 9 1 0.000002542 0.000002295 0.000000381 10 1 0.000000155 -0.000003621 -0.000001632 11 6 0.000118510 0.000005655 0.000144198 12 1 0.000003066 -0.000014725 -0.000038778 13 6 -0.000003978 0.000086816 -0.000060044 14 1 0.000008826 -0.000005333 0.000026892 15 1 -0.000009178 -0.000012340 0.000009723 16 1 -0.000002392 -0.000002763 -0.000030465 17 16 -0.000075639 -0.000104785 -0.000141205 18 8 0.000019304 -0.000029795 -0.000024033 19 8 -0.000011971 0.000134007 0.000142133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144198 RMS 0.000054211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191150 RMS 0.000026480 Search for a local minimum. Step number 31 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 25 26 27 28 29 30 31 DE= -1.12D-06 DEPred=-7.87D-07 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 1.4469D+00 8.3166D-02 Trust test= 1.42D+00 RLast= 2.77D-02 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 -1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00351 0.00898 0.01533 0.01641 Eigenvalues --- 0.01786 0.01873 0.02007 0.02042 0.02147 Eigenvalues --- 0.02404 0.04641 0.04819 0.06468 0.07212 Eigenvalues --- 0.08269 0.09804 0.11042 0.12220 0.12596 Eigenvalues --- 0.14591 0.15602 0.16001 0.16040 0.16101 Eigenvalues --- 0.20126 0.21528 0.22011 0.22973 0.23429 Eigenvalues --- 0.24401 0.25054 0.30362 0.33096 0.33347 Eigenvalues --- 0.34783 0.34870 0.34964 0.35016 0.35900 Eigenvalues --- 0.36084 0.37151 0.37954 0.40363 0.44819 Eigenvalues --- 0.48936 0.53029 0.54046 0.58266 0.60458 Eigenvalues --- 0.73679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.19727177D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48319 -0.55382 0.01750 0.07941 -0.02628 Iteration 1 RMS(Cart)= 0.00163931 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65756 0.00000 0.00006 0.00003 0.00009 2.65765 R2 2.63349 -0.00003 -0.00007 -0.00005 -0.00012 2.63338 R3 2.05951 0.00000 0.00002 -0.00002 0.00000 2.05951 R4 2.65480 -0.00002 -0.00007 -0.00006 -0.00013 2.65467 R5 2.84433 0.00004 0.00009 0.00001 0.00009 2.84442 R6 2.66221 0.00003 0.00003 0.00010 0.00013 2.66234 R7 2.81674 -0.00007 -0.00011 -0.00003 -0.00014 2.81659 R8 2.63310 -0.00003 -0.00005 -0.00006 -0.00011 2.63299 R9 2.05758 0.00000 -0.00001 0.00001 0.00000 2.05758 R10 2.64546 0.00003 0.00006 0.00009 0.00015 2.64560 R11 2.05753 0.00000 -0.00001 0.00000 0.00000 2.05753 R12 2.05653 0.00000 0.00000 -0.00001 0.00000 2.05653 R13 2.09706 -0.00003 -0.00013 -0.00004 -0.00018 2.09688 R14 2.09394 0.00002 0.00002 0.00006 0.00008 2.09403 R15 3.44440 0.00008 0.00013 0.00010 0.00023 3.44463 R16 2.10143 -0.00003 -0.00008 -0.00005 -0.00013 2.10130 R17 2.09961 0.00000 0.00003 0.00001 0.00004 2.09965 R18 2.69685 0.00003 -0.00005 0.00017 0.00013 2.69698 R19 2.76652 0.00003 -0.00013 0.00008 -0.00005 2.76647 R20 3.18757 0.00019 0.00052 0.00003 0.00056 3.18813 A1 2.10887 0.00000 0.00001 -0.00003 -0.00003 2.10885 A2 2.08859 0.00000 -0.00006 0.00000 -0.00006 2.08853 A3 2.08572 0.00001 0.00005 0.00003 0.00009 2.08580 A4 2.08608 0.00002 -0.00005 0.00011 0.00006 2.08614 A5 2.03671 -0.00003 -0.00012 -0.00005 -0.00017 2.03653 A6 2.16002 0.00001 0.00018 -0.00005 0.00012 2.16014 A7 2.08063 -0.00002 0.00007 -0.00010 -0.00003 2.08060 A8 2.14502 0.00005 -0.00024 0.00023 -0.00002 2.14500 A9 2.05735 -0.00003 0.00018 -0.00012 0.00006 2.05741 A10 2.10860 0.00001 -0.00004 0.00004 0.00000 2.10860 A11 2.08790 -0.00001 0.00000 -0.00006 -0.00006 2.08783 A12 2.08669 0.00000 0.00004 0.00002 0.00006 2.08675 A13 2.09270 0.00000 0.00000 0.00001 0.00001 2.09270 A14 2.09559 0.00000 0.00004 0.00002 0.00006 2.09565 A15 2.09490 0.00000 -0.00004 -0.00003 -0.00007 2.09483 A16 2.08948 0.00000 0.00001 -0.00002 0.00000 2.08948 A17 2.09719 0.00000 0.00004 0.00003 0.00007 2.09726 A18 2.09651 0.00000 -0.00005 -0.00001 -0.00006 2.09644 A19 1.91283 0.00002 0.00044 0.00014 0.00058 1.91342 A20 1.93668 0.00001 0.00019 -0.00009 0.00011 1.93678 A21 1.98439 -0.00001 -0.00074 0.00012 -0.00063 1.98376 A22 1.85342 0.00000 -0.00031 0.00010 -0.00022 1.85320 A23 1.87481 0.00001 0.00040 -0.00008 0.00032 1.87513 A24 1.89616 -0.00002 0.00006 -0.00019 -0.00013 1.89603 A25 1.92859 0.00000 0.00003 0.00002 0.00005 1.92864 A26 1.95198 0.00001 -0.00028 0.00015 -0.00013 1.95185 A27 2.00190 -0.00002 0.00041 -0.00038 0.00003 2.00192 A28 1.90880 0.00000 0.00008 0.00004 0.00013 1.90892 A29 1.88202 0.00002 -0.00020 0.00028 0.00008 1.88210 A30 1.78374 0.00000 -0.00005 -0.00010 -0.00015 1.78359 A31 1.87800 -0.00002 0.00022 -0.00018 0.00004 1.87804 A32 1.69677 -0.00003 -0.00057 -0.00003 -0.00060 1.69616 A33 1.91606 0.00003 0.00026 0.00018 0.00045 1.91651 A34 2.05645 -0.00003 0.00012 -0.00024 -0.00012 2.05633 D1 -0.00292 0.00000 -0.00037 0.00017 -0.00020 -0.00312 D2 -3.11613 -0.00001 -0.00060 0.00009 -0.00051 -3.11664 D3 3.13648 0.00000 -0.00017 -0.00020 -0.00037 3.13612 D4 0.02328 -0.00001 -0.00041 -0.00028 -0.00068 0.02259 D5 0.00358 0.00000 0.00005 -0.00020 -0.00015 0.00343 D6 -3.14074 0.00000 0.00003 -0.00022 -0.00018 -3.14092 D7 -3.13583 0.00000 -0.00014 0.00016 0.00002 -3.13581 D8 0.00304 0.00000 -0.00016 0.00015 -0.00002 0.00302 D9 0.00091 0.00000 0.00040 0.00005 0.00045 0.00136 D10 3.12109 0.00000 0.00072 0.00013 0.00086 3.12194 D11 3.11200 0.00001 0.00065 0.00013 0.00078 3.11278 D12 -0.05101 0.00001 0.00097 0.00022 0.00119 -0.04982 D13 1.21563 0.00000 -0.00388 0.00125 -0.00264 1.21300 D14 -0.91523 -0.00001 -0.00381 0.00108 -0.00274 -0.91797 D15 -2.93601 0.00000 -0.00382 0.00135 -0.00247 -2.93848 D16 -1.89625 -0.00001 -0.00413 0.00116 -0.00296 -1.89921 D17 2.25607 -0.00002 -0.00406 0.00099 -0.00307 2.25300 D18 0.23529 0.00000 -0.00406 0.00127 -0.00280 0.23249 D19 0.00041 0.00000 -0.00013 -0.00023 -0.00036 0.00005 D20 -3.13826 0.00000 -0.00016 0.00000 -0.00016 -3.13842 D21 -3.12084 -0.00001 -0.00043 -0.00031 -0.00075 -3.12159 D22 0.02368 0.00000 -0.00046 -0.00009 -0.00055 0.02312 D23 -1.69174 0.00000 0.00257 -0.00137 0.00120 -1.69054 D24 2.55005 -0.00001 0.00257 -0.00152 0.00105 2.55110 D25 0.40645 0.00002 0.00290 -0.00128 0.00161 0.40806 D26 1.42870 0.00000 0.00289 -0.00128 0.00161 1.43031 D27 -0.61269 -0.00001 0.00289 -0.00143 0.00146 -0.61123 D28 -2.75629 0.00002 0.00322 -0.00120 0.00202 -2.75428 D29 0.00024 0.00000 -0.00019 0.00020 0.00001 0.00026 D30 -3.13929 0.00000 -0.00014 0.00016 0.00002 -3.13927 D31 3.13891 0.00000 -0.00015 -0.00003 -0.00018 3.13873 D32 -0.00062 0.00000 -0.00011 -0.00007 -0.00018 -0.00080 D33 -0.00222 0.00000 0.00022 0.00002 0.00024 -0.00198 D34 -3.14109 0.00000 0.00025 0.00003 0.00028 -3.14082 D35 3.13731 0.00000 0.00018 0.00006 0.00023 3.13754 D36 -0.00156 0.00000 0.00020 0.00007 0.00027 -0.00129 D37 1.18321 0.00000 -0.00315 0.00103 -0.00212 1.18110 D38 -0.79701 -0.00001 -0.00327 0.00090 -0.00237 -0.79938 D39 -2.98045 0.00003 -0.00279 0.00123 -0.00156 -2.98201 D40 1.32251 0.00001 -0.00291 0.00110 -0.00181 1.32070 D41 -0.98247 0.00002 -0.00292 0.00121 -0.00171 -0.98419 D42 -2.96269 0.00000 -0.00304 0.00107 -0.00197 -2.96466 D43 -0.84667 0.00000 0.00305 -0.00159 0.00146 -0.84521 D44 1.30995 0.00000 0.00322 -0.00162 0.00160 1.31155 D45 -2.96244 0.00001 0.00321 -0.00151 0.00171 -2.96073 D46 1.06365 0.00001 0.00045 0.00057 0.00101 1.06466 D47 -0.88559 0.00004 0.00039 0.00072 0.00111 -0.88449 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008431 0.001800 NO RMS Displacement 0.001640 0.001200 NO Predicted change in Energy=-1.854772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204611 0.165123 0.048897 2 6 0 -0.978413 -0.578746 -0.109147 3 6 0 -0.932078 -1.980021 -0.021331 4 6 0 0.302109 -2.612983 0.225649 5 6 0 1.468215 -1.866685 0.382412 6 6 0 1.420201 -0.470251 0.294962 7 1 0 0.172104 1.252048 -0.023906 8 1 0 0.346287 -3.698881 0.292065 9 1 0 2.415940 -2.368506 0.570742 10 1 0 2.328998 0.116037 0.416126 11 6 0 -2.142456 -2.839861 -0.152415 12 1 0 -2.527676 -3.097493 0.855796 13 6 0 -2.232207 0.200006 -0.404421 14 1 0 -2.189154 0.634320 -1.427152 15 1 0 -2.397319 1.013059 0.334630 16 1 0 -1.894258 -3.801830 -0.643256 17 16 0 -3.504127 -2.050914 -1.072249 18 8 0 -3.074478 -1.909768 -2.464601 19 8 0 -3.440319 -0.552533 -0.299570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406366 0.000000 3 C 2.428711 1.404789 0.000000 4 C 2.785430 2.426921 1.408849 0.000000 5 C 2.415816 2.808274 2.436649 1.393319 0.000000 6 C 1.393523 2.434835 2.812946 2.417899 1.399993 7 H 1.089845 2.163968 3.415479 3.875260 3.401689 8 H 3.874239 3.413363 2.164928 1.088824 2.150308 9 H 3.403171 3.897066 3.422089 2.155723 1.088796 10 H 2.156452 3.420175 3.901210 3.404719 2.161775 11 C 3.818269 2.543523 1.490477 2.484010 3.777572 12 H 4.331413 3.110534 2.136359 2.939306 4.207864 13 C 2.478870 1.505205 2.567024 3.838314 4.310851 14 H 2.851137 2.162073 3.223562 4.413969 4.786010 15 H 2.751487 2.178090 3.351443 4.521833 4.820535 16 H 4.541040 3.392980 2.152108 2.644311 4.012855 17 S 4.463466 3.077999 2.779369 4.060529 5.184029 18 O 4.623340 3.422466 3.250290 4.374162 5.361287 19 O 3.731217 2.469399 2.899382 4.304310 5.126968 6 7 8 9 10 6 C 0.000000 7 H 2.150753 0.000000 8 H 3.402550 4.964058 0.000000 9 H 2.161232 4.300793 2.476090 0.000000 10 H 1.088267 2.477163 4.301178 2.490868 0.000000 11 C 4.302060 4.702916 2.670079 4.639408 5.390220 12 H 4.775214 5.194342 2.989837 5.005199 5.840151 13 C 3.778686 2.651848 4.725997 5.399396 4.635185 14 H 4.148879 2.815356 5.306675 5.849397 4.907136 15 H 4.095760 2.605303 5.452666 5.887122 4.811378 16 H 4.792214 5.495009 2.430117 4.701704 5.857292 17 S 5.349464 5.052054 4.404865 6.152031 6.398147 18 O 5.467132 5.147268 4.743603 6.290345 6.449808 19 O 4.897438 4.047481 4.958622 6.192817 5.851856 11 12 13 14 15 11 C 0.000000 12 H 1.109621 0.000000 13 C 3.051615 3.542450 0.000000 14 H 3.700955 4.387810 1.111962 0.000000 15 H 3.891935 4.145509 1.111086 1.814015 0.000000 16 H 1.108111 1.773264 4.023175 4.514519 4.938875 17 S 1.822822 2.401280 2.670284 3.010912 3.548557 18 O 2.660816 3.568574 3.066742 2.886604 4.103310 19 O 2.634003 2.940172 1.427180 2.060455 1.985229 16 17 18 19 16 H 0.000000 17 S 2.416903 0.000000 18 O 2.879256 1.463955 0.000000 19 O 3.614741 1.687084 2.581334 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 1.917584 1.319788 -0.159617 2 6 0 0.662471 0.741359 0.101103 3 6 0 0.558890 -0.652159 0.245369 4 6 0 1.718369 -1.443670 0.127146 5 6 0 2.957475 -0.860555 -0.129621 6 6 0 3.058990 0.528397 -0.272753 7 1 0 1.999668 2.400176 -0.277039 8 1 0 1.645355 -2.524695 0.234801 9 1 0 3.845442 -1.483994 -0.220810 10 1 0 4.024942 0.987455 -0.474071 11 6 0 -0.727859 -1.341462 0.546468 12 1 0 -0.801965 -1.532854 1.636943 13 6 0 -0.512565 1.679405 0.171819 14 1 0 -0.742630 2.092046 -0.834788 15 1 0 -0.331520 2.515807 0.880457 16 1 0 -0.770584 -2.333793 0.055179 17 16 0 -2.201360 -0.385900 0.058230 18 8 0 -2.222029 -0.320366 -1.404111 19 8 0 -1.708857 1.098820 0.690132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1479571 0.7372029 0.6158657 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 343.1344017508 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000118 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780081814248E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002724 0.000010028 -0.000007442 2 6 0.000040469 -0.000026502 -0.000003241 3 6 -0.000070998 -0.000005800 -0.000002841 4 6 0.000030828 0.000012350 0.000001630 5 6 -0.000016440 -0.000010039 0.000002618 6 6 -0.000003686 0.000002403 0.000000100 7 1 0.000000138 -0.000004014 0.000001984 8 1 -0.000003168 -0.000002859 0.000002979 9 1 0.000001661 0.000001574 -0.000002094 10 1 -0.000001450 -0.000002535 0.000002114 11 6 0.000073151 -0.000036341 0.000047272 12 1 -0.000001246 0.000011563 -0.000010063 13 6 -0.000027857 0.000026695 -0.000007537 14 1 -0.000004388 -0.000005591 0.000010801 15 1 0.000001187 -0.000008873 0.000000029 16 1 0.000002635 0.000013050 -0.000017789 17 16 -0.000054399 -0.000050013 -0.000042232 18 8 0.000012409 -0.000009569 -0.000013432 19 8 0.000018430 0.000084474 0.000037146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084474 RMS 0.000025521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085576 RMS 0.000012196 Search for a local minimum. Step number 32 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 25 26 27 28 29 30 31 32 DE= -2.37D-07 DEPred=-1.85D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.00D-02 DXMaxT set to 8.60D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 -1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00056 0.00354 0.00884 0.01540 0.01627 Eigenvalues --- 0.01787 0.01881 0.02036 0.02049 0.02151 Eigenvalues --- 0.02405 0.04593 0.04893 0.06472 0.06947 Eigenvalues --- 0.08269 0.09841 0.10888 0.12195 0.12642 Eigenvalues --- 0.14738 0.15553 0.16001 0.16042 0.16101 Eigenvalues --- 0.20022 0.21545 0.22013 0.22419 0.23335 Eigenvalues --- 0.24104 0.24736 0.29581 0.30604 0.33132 Eigenvalues --- 0.34791 0.34871 0.34965 0.35014 0.35844 Eigenvalues --- 0.36087 0.36469 0.37157 0.40438 0.43021 Eigenvalues --- 0.46651 0.52877 0.53246 0.58190 0.60427 Eigenvalues --- 0.72887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.86322510D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33455 -0.33677 -0.07519 0.10409 -0.02668 Iteration 1 RMS(Cart)= 0.00049181 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65765 0.00000 0.00000 0.00002 0.00002 2.65767 R2 2.63338 -0.00001 -0.00001 -0.00001 -0.00002 2.63336 R3 2.05951 0.00000 -0.00001 -0.00001 -0.00001 2.05950 R4 2.65467 0.00000 -0.00005 -0.00001 -0.00006 2.65461 R5 2.84442 0.00003 0.00004 0.00005 0.00009 2.84452 R6 2.66234 0.00001 0.00007 -0.00001 0.00006 2.66240 R7 2.81659 -0.00004 -0.00004 -0.00005 -0.00009 2.81650 R8 2.63299 -0.00002 -0.00001 -0.00003 -0.00004 2.63295 R9 2.05758 0.00000 0.00001 0.00000 0.00001 2.05759 R10 2.64560 0.00000 0.00003 -0.00002 0.00001 2.64561 R11 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09688 -0.00001 -0.00005 -0.00004 -0.00009 2.09679 R14 2.09403 0.00000 0.00002 0.00002 0.00004 2.09407 R15 3.44463 0.00004 0.00011 0.00011 0.00021 3.44485 R16 2.10130 -0.00001 -0.00004 -0.00002 -0.00005 2.10125 R17 2.09965 -0.00001 0.00000 -0.00002 -0.00002 2.09963 R18 2.69698 -0.00001 -0.00001 -0.00006 -0.00007 2.69691 R19 2.76647 0.00002 0.00002 0.00002 0.00004 2.76651 R20 3.18813 0.00009 0.00020 0.00000 0.00019 3.18832 A1 2.10885 0.00000 -0.00002 -0.00001 -0.00003 2.10882 A2 2.08853 0.00000 0.00000 0.00002 0.00002 2.08855 A3 2.08580 0.00000 0.00001 -0.00001 0.00001 2.08581 A4 2.08614 0.00001 0.00006 0.00002 0.00008 2.08622 A5 2.03653 -0.00001 -0.00004 -0.00002 -0.00005 2.03648 A6 2.16014 0.00000 -0.00002 0.00000 -0.00002 2.16012 A7 2.08060 -0.00001 -0.00005 -0.00004 -0.00009 2.08051 A8 2.14500 0.00002 0.00006 0.00014 0.00020 2.14520 A9 2.05741 -0.00001 -0.00001 -0.00010 -0.00011 2.05729 A10 2.10860 0.00001 0.00001 0.00003 0.00004 2.10864 A11 2.08783 -0.00001 -0.00001 -0.00003 -0.00004 2.08779 A12 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A13 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A14 2.09565 0.00000 0.00001 0.00000 0.00001 2.09566 A15 2.09483 0.00000 -0.00001 -0.00001 -0.00002 2.09482 A16 2.08948 0.00000 0.00000 -0.00001 -0.00001 2.08946 A17 2.09726 0.00000 0.00001 0.00001 0.00002 2.09728 A18 2.09644 0.00000 0.00000 0.00000 0.00000 2.09644 A19 1.91342 0.00000 0.00011 0.00002 0.00012 1.91354 A20 1.93678 0.00000 -0.00001 -0.00011 -0.00011 1.93667 A21 1.98376 0.00000 -0.00005 0.00009 0.00004 1.98380 A22 1.85320 0.00001 0.00004 0.00013 0.00017 1.85338 A23 1.87513 0.00000 0.00003 0.00002 0.00005 1.87518 A24 1.89603 -0.00001 -0.00012 -0.00015 -0.00026 1.89576 A25 1.92864 0.00000 -0.00002 0.00007 0.00004 1.92868 A26 1.95185 0.00000 0.00001 -0.00008 -0.00007 1.95177 A27 2.00192 0.00000 -0.00009 0.00004 -0.00005 2.00187 A28 1.90892 0.00000 0.00003 0.00003 0.00006 1.90898 A29 1.88210 0.00000 0.00008 -0.00006 0.00002 1.88212 A30 1.78359 0.00000 0.00000 0.00000 0.00000 1.78359 A31 1.87804 -0.00002 -0.00005 -0.00015 -0.00020 1.87784 A32 1.69616 -0.00001 -0.00013 0.00023 0.00010 1.69627 A33 1.91651 0.00001 0.00002 -0.00001 0.00001 1.91652 A34 2.05633 0.00000 -0.00017 0.00012 -0.00005 2.05628 D1 -0.00312 0.00000 -0.00004 -0.00012 -0.00015 -0.00328 D2 -3.11664 -0.00001 -0.00010 -0.00031 -0.00040 -3.11704 D3 3.13612 0.00000 -0.00005 0.00004 0.00000 3.13612 D4 0.02259 0.00000 -0.00010 -0.00015 -0.00025 0.02235 D5 0.00343 0.00000 0.00001 0.00003 0.00003 0.00347 D6 -3.14092 0.00000 -0.00002 0.00012 0.00010 -3.14082 D7 -3.13581 0.00000 0.00001 -0.00013 -0.00012 -3.13593 D8 0.00302 0.00000 -0.00002 -0.00004 -0.00005 0.00297 D9 0.00136 0.00000 0.00006 0.00011 0.00017 0.00153 D10 3.12194 0.00000 0.00004 0.00021 0.00025 3.12219 D11 3.11278 0.00000 0.00012 0.00032 0.00043 3.11321 D12 -0.04982 0.00001 0.00010 0.00041 0.00051 -0.04931 D13 1.21300 0.00000 0.00025 0.00015 0.00040 1.21340 D14 -0.91797 0.00000 0.00022 0.00013 0.00035 -0.91763 D15 -2.93848 0.00000 0.00027 0.00016 0.00043 -2.93805 D16 -1.89921 0.00000 0.00019 -0.00005 0.00014 -1.89907 D17 2.25300 0.00000 0.00016 -0.00007 0.00009 2.25309 D18 0.23249 0.00000 0.00021 -0.00004 0.00017 0.23266 D19 0.00005 0.00000 -0.00005 -0.00002 -0.00006 -0.00001 D20 -3.13842 0.00000 -0.00004 -0.00012 -0.00016 -3.13858 D21 -3.12159 0.00000 -0.00003 -0.00011 -0.00015 -3.12173 D22 0.02312 0.00000 -0.00003 -0.00021 -0.00024 0.02288 D23 -1.69054 0.00001 -0.00019 -0.00091 -0.00110 -1.69164 D24 2.55110 -0.00001 -0.00030 -0.00102 -0.00132 2.54978 D25 0.40806 0.00000 -0.00011 -0.00081 -0.00092 0.40714 D26 1.43031 0.00001 -0.00020 -0.00082 -0.00102 1.42929 D27 -0.61123 -0.00001 -0.00032 -0.00092 -0.00124 -0.61247 D28 -2.75428 0.00000 -0.00013 -0.00071 -0.00084 -2.75512 D29 0.00026 0.00000 0.00001 -0.00007 -0.00006 0.00020 D30 -3.13927 0.00000 0.00002 -0.00003 -0.00001 -3.13928 D31 3.13873 0.00000 0.00001 0.00003 0.00004 3.13877 D32 -0.00080 0.00000 0.00002 0.00006 0.00008 -0.00071 D33 -0.00198 0.00000 0.00001 0.00007 0.00007 -0.00191 D34 -3.14082 0.00000 0.00004 -0.00003 0.00001 -3.14081 D35 3.13754 0.00000 0.00000 0.00003 0.00003 3.13757 D36 -0.00129 0.00000 0.00003 -0.00007 -0.00004 -0.00133 D37 1.18110 0.00001 -0.00013 0.00080 0.00067 1.18177 D38 -0.79938 0.00001 -0.00009 0.00077 0.00067 -0.79870 D39 -2.98201 0.00000 -0.00001 0.00090 0.00089 -2.98112 D40 1.32070 0.00000 0.00003 0.00087 0.00090 1.32160 D41 -0.98419 0.00001 0.00000 0.00099 0.00098 -0.98320 D42 -2.96466 0.00001 0.00004 0.00095 0.00099 -2.96367 D43 -0.84521 0.00000 -0.00046 0.00014 -0.00032 -0.84553 D44 1.31155 0.00001 -0.00050 0.00021 -0.00028 1.31127 D45 -2.96073 0.00001 -0.00043 0.00022 -0.00021 -2.96094 D46 1.06466 0.00000 0.00040 -0.00046 -0.00006 1.06460 D47 -0.88449 0.00002 0.00050 -0.00039 0.00011 -0.88438 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002407 0.001800 NO RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-4.064374D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204714 0.165134 0.048604 2 6 0 -0.978318 -0.578756 -0.109380 3 6 0 -0.932106 -1.979994 -0.021379 4 6 0 0.302064 -2.612919 0.225950 5 6 0 1.468152 -1.866650 0.382778 6 6 0 1.420233 -0.470231 0.294987 7 1 0 0.172237 1.252044 -0.024355 8 1 0 0.346170 -3.698806 0.292671 9 1 0 2.415827 -2.368464 0.571386 10 1 0 2.329035 0.116030 0.416198 11 6 0 -2.142297 -2.839984 -0.152667 12 1 0 -2.527186 -3.098513 0.855388 13 6 0 -2.232155 0.200080 -0.404497 14 1 0 -2.189404 0.634129 -1.427321 15 1 0 -2.396921 1.013279 0.334453 16 1 0 -1.893975 -3.801423 -0.644530 17 16 0 -3.504493 -2.050798 -1.071741 18 8 0 -3.075348 -1.909705 -2.464274 19 8 0 -3.440249 -0.552330 -0.299042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406377 0.000000 3 C 2.428751 1.404759 0.000000 4 C 2.785410 2.426859 1.408880 0.000000 5 C 2.415802 2.808221 2.436684 1.393296 0.000000 6 C 1.393515 2.434818 2.813001 2.417887 1.399996 7 H 1.089839 2.163986 3.415502 3.875235 3.401677 8 H 3.874224 3.413301 2.164933 1.088829 2.150292 9 H 3.403152 3.897014 3.422125 2.155709 1.088797 10 H 2.156450 3.420167 3.901260 3.404698 2.161772 11 C 3.818338 2.543594 1.490430 2.483910 3.777489 12 H 4.331925 3.111100 2.136372 2.938817 4.207561 13 C 2.478881 1.505253 2.567028 3.838319 4.310853 14 H 2.851335 2.162126 3.223524 4.414073 4.786238 15 H 2.751284 2.178072 3.351415 4.521682 4.820282 16 H 4.540761 3.392698 2.152002 2.644403 4.012806 17 S 4.463602 3.078085 2.779469 4.060771 5.184278 18 O 4.623669 3.422643 3.250563 4.374783 5.361991 19 O 3.731135 2.469367 2.899327 4.304247 5.126862 6 7 8 9 10 6 C 0.000000 7 H 2.150746 0.000000 8 H 3.402545 4.964038 0.000000 9 H 2.161224 4.300777 2.476080 0.000000 10 H 1.088262 2.477174 4.301161 2.490848 0.000000 11 C 4.302063 4.703002 2.669901 4.639297 5.390216 12 H 4.775357 5.195015 2.988842 5.004699 5.840296 13 C 3.778695 2.651837 4.726005 5.399399 4.635198 14 H 4.149149 2.815578 5.306773 5.849662 4.907472 15 H 4.095489 2.605058 5.452526 5.886839 4.811071 16 H 4.792026 5.494669 2.430458 4.701725 5.857081 17 S 5.349680 5.052141 4.405129 6.152315 6.398372 18 O 5.467710 5.147491 4.744304 6.291160 6.450432 19 O 4.897336 4.047379 4.958569 6.192706 5.851744 11 12 13 14 15 11 C 0.000000 12 H 1.109573 0.000000 13 C 3.051800 3.543314 0.000000 14 H 3.700868 4.388334 1.111934 0.000000 15 H 3.892268 4.146707 1.111074 1.814020 0.000000 16 H 1.108133 1.773356 4.022936 4.513775 4.938899 17 S 1.822935 2.401388 2.670302 3.010769 3.548615 18 O 2.660739 3.568459 3.066733 2.886392 4.103288 19 O 2.634286 2.940993 1.427142 2.060416 1.985190 16 17 18 19 16 H 0.000000 17 S 2.416809 0.000000 18 O 2.878491 1.463975 0.000000 19 O 3.614821 1.687186 2.581443 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 1.917623 1.319778 -0.159819 2 6 0 0.662516 0.741270 0.100819 3 6 0 0.558902 -0.652212 0.245107 4 6 0 1.718502 -1.443642 0.127176 5 6 0 2.957612 -0.860495 -0.129381 6 6 0 3.059086 0.528446 -0.272676 7 1 0 1.999669 2.400162 -0.277250 8 1 0 1.645535 -2.524660 0.234995 9 1 0 3.845637 -1.483888 -0.220326 10 1 0 4.025056 0.987522 -0.473838 11 6 0 -0.727756 -1.341757 0.545803 12 1 0 -0.801767 -1.534230 1.636045 13 6 0 -0.512521 1.679376 0.171755 14 1 0 -0.742888 2.091922 -0.834790 15 1 0 -0.331218 2.515784 0.880300 16 1 0 -0.770578 -2.333528 0.053346 17 16 0 -2.201473 -0.385843 0.058486 18 8 0 -2.222604 -0.320102 -1.403859 19 8 0 -1.708605 1.098830 0.690488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1480830 0.7371484 0.6158116 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 343.1313796021 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 -0.000024 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780082439392E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003330 0.000000046 0.000003854 2 6 0.000003649 0.000006632 -0.000002954 3 6 -0.000022410 -0.000001642 0.000005051 4 6 0.000019177 0.000002446 0.000005343 5 6 -0.000006984 -0.000012349 -0.000001328 6 6 -0.000006363 0.000009528 -0.000001660 7 1 -0.000001156 -0.000002722 -0.000001959 8 1 -0.000001413 -0.000002006 -0.000000314 9 1 0.000001875 0.000000709 -0.000000432 10 1 0.000000753 -0.000000884 0.000000160 11 6 0.000020151 -0.000023936 -0.000003087 12 1 -0.000004405 0.000007385 0.000000786 13 6 0.000006102 0.000007516 -0.000006077 14 1 0.000000748 0.000001316 0.000001592 15 1 -0.000000499 -0.000000764 0.000001674 16 1 0.000002333 0.000007770 -0.000003694 17 16 -0.000013976 -0.000022846 -0.000017815 18 8 0.000000116 -0.000005536 0.000001219 19 8 -0.000001027 0.000029340 0.000019642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029340 RMS 0.000009349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037283 RMS 0.000004890 Search for a local minimum. Step number 33 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 25 26 27 28 29 30 31 32 33 DE= -6.25D-08 DEPred=-4.06D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 3.69D-03 DXMaxT set to 8.60D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 -1 1 -1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00318 0.00896 0.01543 0.01626 Eigenvalues --- 0.01787 0.01874 0.02037 0.02094 0.02147 Eigenvalues --- 0.02405 0.04681 0.04874 0.05931 0.07166 Eigenvalues --- 0.08266 0.09841 0.10957 0.12018 0.12665 Eigenvalues --- 0.14674 0.15201 0.16000 0.16037 0.16103 Eigenvalues --- 0.19864 0.20894 0.21595 0.22019 0.23252 Eigenvalues --- 0.23890 0.24688 0.27830 0.30823 0.33126 Eigenvalues --- 0.34785 0.34870 0.34964 0.35012 0.35742 Eigenvalues --- 0.35990 0.36382 0.37160 0.40544 0.42153 Eigenvalues --- 0.46149 0.52883 0.53617 0.58219 0.60519 Eigenvalues --- 0.72966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-5.19923624D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.52445 -0.36469 -0.32293 0.19927 -0.03611 Iteration 1 RMS(Cart)= 0.00108010 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65767 0.00000 0.00001 -0.00001 0.00000 2.65767 R2 2.63336 0.00000 -0.00001 -0.00002 -0.00003 2.63334 R3 2.05950 0.00000 -0.00001 0.00000 -0.00001 2.05948 R4 2.65461 0.00001 -0.00001 -0.00002 -0.00003 2.65458 R5 2.84452 0.00000 0.00004 -0.00002 0.00002 2.84454 R6 2.66240 0.00001 0.00003 0.00006 0.00009 2.66248 R7 2.81650 0.00000 -0.00005 0.00005 -0.00001 2.81650 R8 2.63295 -0.00001 -0.00003 -0.00001 -0.00004 2.63291 R9 2.05759 0.00000 0.00001 0.00001 0.00001 2.05760 R10 2.64561 0.00001 0.00001 0.00003 0.00004 2.64565 R11 2.05753 0.00000 0.00000 0.00000 0.00001 2.05753 R12 2.05652 0.00000 -0.00001 0.00000 0.00000 2.05651 R13 2.09679 0.00000 -0.00004 0.00002 -0.00002 2.09677 R14 2.09407 0.00000 0.00002 0.00002 0.00004 2.09411 R15 3.44485 0.00001 0.00013 -0.00006 0.00008 3.44492 R16 2.10125 0.00000 -0.00003 0.00000 -0.00002 2.10123 R17 2.09963 0.00000 -0.00002 0.00001 -0.00001 2.09961 R18 2.69691 0.00001 0.00003 -0.00003 0.00000 2.69691 R19 2.76651 0.00000 0.00005 -0.00001 0.00004 2.76656 R20 3.18832 0.00004 0.00002 0.00007 0.00009 3.18841 A1 2.10882 0.00000 -0.00002 0.00001 -0.00001 2.10881 A2 2.08855 0.00000 0.00002 -0.00003 -0.00001 2.08854 A3 2.08581 0.00000 0.00000 0.00002 0.00002 2.08583 A4 2.08622 0.00000 0.00006 0.00000 0.00006 2.08629 A5 2.03648 0.00000 -0.00003 0.00002 -0.00001 2.03647 A6 2.16012 0.00000 -0.00003 -0.00002 -0.00005 2.16007 A7 2.08051 0.00000 -0.00007 0.00000 -0.00008 2.08043 A8 2.14520 0.00001 0.00018 0.00006 0.00024 2.14544 A9 2.05729 0.00000 -0.00011 -0.00005 -0.00016 2.05713 A10 2.10864 0.00000 0.00004 0.00000 0.00003 2.10867 A11 2.08779 0.00000 -0.00004 0.00000 -0.00004 2.08775 A12 2.08675 0.00000 0.00000 0.00001 0.00001 2.08676 A13 2.09271 0.00000 0.00001 -0.00001 0.00000 2.09271 A14 2.09566 0.00000 0.00000 0.00002 0.00002 2.09568 A15 2.09482 0.00000 -0.00001 -0.00001 -0.00002 2.09480 A16 2.08946 0.00000 -0.00001 0.00000 -0.00001 2.08945 A17 2.09728 0.00000 0.00001 0.00002 0.00002 2.09730 A18 2.09644 0.00000 0.00001 -0.00002 -0.00001 2.09643 A19 1.91354 0.00000 0.00003 -0.00004 -0.00001 1.91353 A20 1.93667 0.00000 -0.00008 -0.00008 -0.00017 1.93651 A21 1.98380 0.00000 0.00012 0.00017 0.00029 1.98409 A22 1.85338 0.00001 0.00017 -0.00002 0.00015 1.85352 A23 1.87518 0.00000 -0.00007 -0.00001 -0.00008 1.87510 A24 1.89576 0.00000 -0.00017 -0.00001 -0.00018 1.89558 A25 1.92868 0.00000 0.00003 0.00000 0.00003 1.92872 A26 1.95177 0.00000 0.00003 0.00002 0.00005 1.95182 A27 2.00187 0.00000 -0.00011 -0.00014 -0.00025 2.00162 A28 1.90898 0.00000 0.00003 0.00000 0.00002 1.90900 A29 1.88212 0.00000 0.00006 0.00011 0.00017 1.88229 A30 1.78359 0.00000 -0.00003 0.00001 -0.00002 1.78358 A31 1.87784 0.00000 -0.00016 -0.00002 -0.00017 1.87767 A32 1.69627 0.00000 0.00016 0.00005 0.00021 1.69648 A33 1.91652 0.00000 0.00002 -0.00007 -0.00005 1.91647 A34 2.05628 0.00000 -0.00003 -0.00015 -0.00017 2.05611 D1 -0.00328 0.00000 0.00003 -0.00003 0.00000 -0.00328 D2 -3.11704 0.00000 -0.00007 -0.00002 -0.00008 -3.11713 D3 3.13612 0.00000 -0.00001 -0.00003 -0.00004 3.13607 D4 0.02235 0.00000 -0.00010 -0.00002 -0.00012 0.02222 D5 0.00347 0.00000 -0.00004 0.00000 -0.00004 0.00342 D6 -3.14082 0.00000 0.00001 -0.00003 -0.00002 -3.14085 D7 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D8 0.00297 0.00000 0.00005 -0.00003 0.00002 0.00298 D9 0.00153 0.00000 0.00001 0.00006 0.00007 0.00159 D10 3.12219 0.00000 0.00004 0.00008 0.00012 3.12231 D11 3.11321 0.00000 0.00012 0.00004 0.00015 3.11337 D12 -0.04931 0.00000 0.00014 0.00006 0.00021 -0.04910 D13 1.21340 0.00000 0.00077 0.00082 0.00159 1.21499 D14 -0.91763 0.00000 0.00070 0.00080 0.00150 -0.91612 D15 -2.93805 0.00000 0.00079 0.00087 0.00165 -2.93640 D16 -1.89907 0.00000 0.00067 0.00083 0.00150 -1.89757 D17 2.25309 0.00000 0.00060 0.00082 0.00142 2.25451 D18 0.23266 0.00000 0.00069 0.00088 0.00157 0.23423 D19 -0.00001 0.00000 -0.00005 -0.00004 -0.00009 -0.00011 D20 -3.13858 0.00000 -0.00004 -0.00002 -0.00006 -3.13865 D21 -3.12173 0.00000 -0.00008 -0.00007 -0.00014 -3.12188 D22 0.02288 0.00000 -0.00007 -0.00005 -0.00012 0.02277 D23 -1.69164 0.00000 -0.00098 -0.00090 -0.00188 -1.69352 D24 2.54978 0.00000 -0.00116 -0.00080 -0.00196 2.54783 D25 0.40714 0.00000 -0.00096 -0.00084 -0.00180 0.40534 D26 1.42929 0.00001 -0.00095 -0.00088 -0.00183 1.42746 D27 -0.61247 0.00000 -0.00113 -0.00077 -0.00191 -0.61438 D28 -2.75512 0.00000 -0.00094 -0.00082 -0.00175 -2.75687 D29 0.00020 0.00000 0.00004 0.00000 0.00005 0.00025 D30 -3.13928 0.00000 0.00005 0.00001 0.00006 -3.13922 D31 3.13877 0.00000 0.00003 -0.00001 0.00002 3.13879 D32 -0.00071 0.00000 0.00004 -0.00001 0.00004 -0.00068 D33 -0.00191 0.00000 0.00000 0.00002 0.00002 -0.00189 D34 -3.14081 0.00000 -0.00004 0.00005 0.00000 -3.14081 D35 3.13757 0.00000 -0.00001 0.00001 0.00000 3.13758 D36 -0.00133 0.00000 -0.00005 0.00004 -0.00001 -0.00134 D37 1.18177 0.00001 0.00094 0.00063 0.00157 1.18334 D38 -0.79870 0.00001 0.00089 0.00069 0.00159 -0.79712 D39 -2.98112 0.00000 0.00101 0.00067 0.00168 -2.97943 D40 1.32160 0.00000 0.00096 0.00074 0.00170 1.32330 D41 -0.98320 0.00000 0.00109 0.00063 0.00172 -0.98148 D42 -2.96367 0.00000 0.00104 0.00069 0.00174 -2.96193 D43 -0.84553 0.00000 -0.00061 -0.00090 -0.00152 -0.84705 D44 1.31127 0.00000 -0.00061 -0.00091 -0.00151 1.30975 D45 -2.96094 0.00000 -0.00057 -0.00087 -0.00143 -2.96238 D46 1.06460 0.00000 -0.00012 0.00015 0.00003 1.06462 D47 -0.88438 0.00000 -0.00003 0.00016 0.00014 -0.88424 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004948 0.001800 NO RMS Displacement 0.001080 0.001200 YES Predicted change in Energy=-1.869870D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204851 0.165196 0.048687 2 6 0 -0.978132 -0.578705 -0.109609 3 6 0 -0.932030 -1.979925 -0.021545 4 6 0 0.302103 -2.612833 0.226269 5 6 0 1.468144 -1.866592 0.383380 6 6 0 1.420282 -0.470159 0.295458 7 1 0 0.172386 1.252092 -0.024375 8 1 0 0.346155 -3.698722 0.293109 9 1 0 2.415767 -2.368395 0.572296 10 1 0 2.329066 0.116081 0.416889 11 6 0 -2.142007 -2.840143 -0.153262 12 1 0 -2.526105 -3.100269 0.854672 13 6 0 -2.231906 0.200138 -0.405029 14 1 0 -2.189638 0.632853 -1.428426 15 1 0 -2.396094 1.014304 0.332974 16 1 0 -1.893519 -3.800710 -0.646789 17 16 0 -3.505385 -2.050562 -1.070322 18 8 0 -3.077966 -1.909496 -2.463414 19 8 0 -3.439991 -0.552029 -0.297737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406376 0.000000 3 C 2.428780 1.404741 0.000000 4 C 2.785398 2.426828 1.408925 0.000000 5 C 2.415801 2.808195 2.436728 1.393274 0.000000 6 C 1.393501 2.434800 2.813051 2.417884 1.400017 7 H 1.089832 2.163971 3.415505 3.875216 3.401683 8 H 3.874219 3.413272 2.164955 1.088836 2.150281 9 H 3.403146 3.896991 3.422178 2.155704 1.088800 10 H 2.156450 3.420159 3.901309 3.404686 2.161782 11 C 3.818454 2.543741 1.490426 2.483825 3.777430 12 H 4.332551 3.111968 2.136352 2.937898 4.206911 13 C 2.478884 1.505264 2.566985 3.838300 4.310839 14 H 2.852042 2.162151 3.222964 4.413759 4.786360 15 H 2.750767 2.178112 3.351801 4.521922 4.820211 16 H 4.540402 3.392317 2.151895 2.644625 4.012834 17 S 4.464036 3.078367 2.779763 4.061314 5.184891 18 O 4.625136 3.423551 3.251573 4.376522 5.364065 19 O 3.730857 2.469181 2.899144 4.304040 5.126576 6 7 8 9 10 6 C 0.000000 7 H 2.150741 0.000000 8 H 3.402554 4.964026 0.000000 9 H 2.161234 4.300780 2.476088 0.000000 10 H 1.088261 2.477197 4.301161 2.490841 0.000000 11 C 4.302102 4.703128 2.669710 4.639212 5.390253 12 H 4.775371 5.195924 2.987202 5.003746 5.840312 13 C 3.778685 2.651815 4.725982 5.399389 4.635201 14 H 4.149691 2.816731 5.306267 5.849798 4.908252 15 H 4.095090 2.604099 5.452901 5.886759 4.810508 16 H 4.791834 5.494194 2.431039 4.701877 5.856867 17 S 5.350255 5.052477 4.405648 6.152988 6.398981 18 O 5.469671 5.148721 4.745982 6.293427 6.452527 19 O 4.897023 4.047078 4.958394 6.192418 5.851417 11 12 13 14 15 11 C 0.000000 12 H 1.109562 0.000000 13 C 3.052013 3.544868 0.000000 14 H 3.700002 4.388843 1.111921 0.000000 15 H 3.893295 4.149552 1.111068 1.814017 0.000000 16 H 1.108153 1.773462 4.022405 4.511665 4.939319 17 S 1.822975 2.401349 2.670209 3.010007 3.548686 18 O 2.660625 3.568219 3.066484 2.885110 4.102845 19 O 2.634597 2.942237 1.427143 2.060530 1.985174 16 17 18 19 16 H 0.000000 17 S 2.416715 0.000000 18 O 2.877452 1.463998 0.000000 19 O 3.614878 1.687236 2.581460 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 1.917889 1.319770 -0.159757 2 6 0 0.662714 0.741152 0.100300 3 6 0 0.559041 -0.652330 0.244383 4 6 0 1.718799 -1.443676 0.126899 5 6 0 2.957965 -0.860459 -0.129104 6 6 0 3.059430 0.528520 -0.272244 7 1 0 1.999895 2.400163 -0.277057 8 1 0 1.645836 -2.524711 0.234617 9 1 0 3.846069 -1.483786 -0.219762 10 1 0 4.025462 0.987648 -0.472980 11 6 0 -0.727598 -1.342234 0.544320 12 1 0 -0.801228 -1.536623 1.634237 13 6 0 -0.512395 1.679204 0.170979 14 1 0 -0.743456 2.090688 -0.835828 15 1 0 -0.330838 2.516340 0.878589 16 1 0 -0.770594 -2.333081 0.049976 17 16 0 -2.201705 -0.385686 0.059280 18 8 0 -2.224465 -0.319445 -1.403041 19 8 0 -1.707903 1.098778 0.691175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486321 0.7369867 0.6156540 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 343.1247035098 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 -0.000071 0.000022 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780082670600E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012677 -0.000003586 0.000001535 2 6 -0.000017391 0.000009265 -0.000001318 3 6 0.000012371 -0.000004445 0.000008337 4 6 -0.000001999 0.000001029 -0.000000899 5 6 -0.000002452 0.000000237 -0.000001073 6 6 -0.000002994 0.000000656 -0.000001057 7 1 -0.000000367 0.000001340 0.000000006 8 1 -0.000000813 0.000001057 -0.000000256 9 1 -0.000000112 0.000001030 0.000000670 10 1 0.000000871 -0.000000560 0.000000057 11 6 -0.000000614 -0.000008318 -0.000015804 12 1 -0.000001805 0.000000630 0.000003002 13 6 0.000006573 -0.000009215 -0.000000558 14 1 -0.000000786 0.000002782 -0.000001237 15 1 -0.000000117 0.000001254 0.000000977 16 1 0.000000812 0.000003750 0.000004662 17 16 0.000005540 -0.000010631 -0.000011324 18 8 -0.000005759 0.000000040 0.000011195 19 8 -0.000003635 0.000013684 0.000003084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017391 RMS 0.000005906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012330 RMS 0.000002659 Search for a local minimum. Step number 34 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 25 26 27 28 29 30 31 32 33 34 DE= -2.31D-08 DEPred=-1.87D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.68D-03 DXMaxT set to 8.60D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 -1 1 -1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.00298 0.00887 0.01547 0.01629 Eigenvalues --- 0.01787 0.01883 0.02038 0.02119 0.02144 Eigenvalues --- 0.02406 0.04782 0.05011 0.06046 0.07294 Eigenvalues --- 0.08262 0.09849 0.10987 0.11890 0.12674 Eigenvalues --- 0.14740 0.15315 0.16001 0.16035 0.16104 Eigenvalues --- 0.19694 0.21242 0.21596 0.22015 0.23220 Eigenvalues --- 0.24076 0.25024 0.27269 0.30957 0.33144 Eigenvalues --- 0.34777 0.34871 0.34964 0.35011 0.35654 Eigenvalues --- 0.36114 0.36924 0.37166 0.40641 0.41784 Eigenvalues --- 0.46002 0.52995 0.54057 0.58252 0.60525 Eigenvalues --- 0.74111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.19357145D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.26377 -0.28723 -0.05522 0.10459 -0.02591 Iteration 1 RMS(Cart)= 0.00032296 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65767 0.00001 0.00000 0.00003 0.00002 2.65769 R2 2.63334 0.00000 0.00000 -0.00001 -0.00001 2.63333 R3 2.05948 0.00000 0.00000 0.00000 0.00000 2.05949 R4 2.65458 0.00001 0.00000 0.00000 0.00000 2.65457 R5 2.84454 0.00000 0.00000 -0.00001 -0.00001 2.84453 R6 2.66248 -0.00001 0.00001 -0.00002 0.00000 2.66248 R7 2.81650 0.00000 0.00001 0.00000 0.00001 2.81651 R8 2.63291 0.00000 0.00000 0.00000 -0.00001 2.63290 R9 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R10 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R11 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R12 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09677 0.00000 0.00000 0.00001 0.00001 2.09678 R14 2.09411 -0.00001 0.00001 -0.00001 0.00000 2.09410 R15 3.44492 0.00000 -0.00001 0.00000 -0.00001 3.44492 R16 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 R17 2.09961 0.00000 0.00000 0.00000 0.00000 2.09962 R18 2.69691 0.00000 -0.00001 0.00001 0.00000 2.69690 R19 2.76656 -0.00001 0.00001 -0.00001 -0.00001 2.76655 R20 3.18841 0.00001 -0.00001 0.00004 0.00003 3.18845 A1 2.10881 0.00000 0.00000 0.00001 0.00001 2.10882 A2 2.08854 0.00000 0.00000 0.00000 -0.00001 2.08853 A3 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 A4 2.08629 -0.00001 0.00001 -0.00002 -0.00001 2.08627 A5 2.03647 0.00000 0.00001 0.00001 0.00002 2.03649 A6 2.16007 0.00000 -0.00001 0.00001 -0.00001 2.16006 A7 2.08043 0.00000 -0.00001 0.00001 0.00000 2.08043 A8 2.14544 0.00000 0.00005 0.00000 0.00005 2.14548 A9 2.05713 0.00000 -0.00004 -0.00001 -0.00005 2.05709 A10 2.10867 0.00000 0.00000 0.00000 0.00001 2.10868 A11 2.08775 0.00000 0.00000 -0.00001 -0.00001 2.08774 A12 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A13 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A14 2.09568 0.00000 0.00000 0.00000 0.00001 2.09569 A15 2.09480 0.00000 0.00000 -0.00001 -0.00001 2.09479 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09730 0.00000 0.00000 0.00001 0.00001 2.09731 A18 2.09643 0.00000 0.00000 0.00000 -0.00001 2.09642 A19 1.91353 0.00000 -0.00003 -0.00001 -0.00003 1.91349 A20 1.93651 0.00000 -0.00005 0.00000 -0.00005 1.93645 A21 1.98409 0.00000 0.00009 0.00002 0.00011 1.98421 A22 1.85352 0.00000 0.00002 0.00000 0.00002 1.85354 A23 1.87510 0.00000 -0.00002 -0.00003 -0.00004 1.87506 A24 1.89558 0.00000 -0.00003 0.00002 -0.00001 1.89557 A25 1.92872 0.00000 0.00001 0.00001 0.00002 1.92874 A26 1.95182 0.00000 0.00001 0.00000 0.00001 1.95183 A27 2.00162 0.00000 -0.00005 0.00001 -0.00005 2.00158 A28 1.90900 0.00000 0.00000 -0.00001 -0.00001 1.90899 A29 1.88229 0.00000 0.00003 0.00001 0.00004 1.88232 A30 1.78358 0.00000 0.00001 -0.00001 -0.00001 1.78357 A31 1.87767 0.00000 -0.00003 0.00002 -0.00001 1.87765 A32 1.69648 0.00000 0.00007 0.00002 0.00009 1.69656 A33 1.91647 0.00000 -0.00003 -0.00002 -0.00005 1.91641 A34 2.05611 0.00000 -0.00003 -0.00002 -0.00005 2.05606 D1 -0.00328 0.00000 -0.00001 0.00000 -0.00001 -0.00329 D2 -3.11713 0.00000 -0.00002 0.00001 -0.00001 -3.11714 D3 3.13607 0.00000 0.00000 -0.00001 -0.00001 3.13607 D4 0.02222 0.00000 -0.00001 0.00000 0.00000 0.02222 D5 0.00342 0.00000 0.00000 -0.00001 -0.00001 0.00341 D6 -3.14085 0.00000 0.00001 0.00000 0.00000 -3.14085 D7 -3.13593 0.00000 -0.00001 -0.00001 -0.00002 -3.13595 D8 0.00298 0.00000 -0.00001 0.00000 0.00000 0.00298 D9 0.00159 0.00000 0.00001 0.00001 0.00003 0.00162 D10 3.12231 0.00000 0.00002 0.00004 0.00005 3.12237 D11 3.11337 0.00000 0.00003 0.00000 0.00003 3.11339 D12 -0.04910 0.00000 0.00003 0.00002 0.00005 -0.04905 D13 1.21499 0.00000 0.00042 0.00001 0.00043 1.21542 D14 -0.91612 0.00000 0.00041 0.00002 0.00043 -0.91569 D15 -2.93640 0.00000 0.00043 0.00003 0.00047 -2.93593 D16 -1.89757 0.00000 0.00041 0.00003 0.00044 -1.89713 D17 2.25451 0.00000 0.00040 0.00003 0.00043 2.25494 D18 0.23423 0.00000 0.00042 0.00005 0.00047 0.23470 D19 -0.00011 0.00000 -0.00001 -0.00001 -0.00002 -0.00013 D20 -3.13865 0.00000 -0.00002 -0.00001 -0.00003 -3.13867 D21 -3.12188 0.00000 -0.00001 -0.00003 -0.00005 -3.12193 D22 0.02277 0.00000 -0.00002 -0.00003 -0.00005 0.02272 D23 -1.69352 0.00000 -0.00049 -0.00005 -0.00054 -1.69407 D24 2.54783 0.00000 -0.00047 -0.00005 -0.00052 2.54731 D25 0.40534 0.00000 -0.00047 -0.00008 -0.00055 0.40479 D26 1.42746 0.00000 -0.00049 -0.00003 -0.00052 1.42694 D27 -0.61438 0.00000 -0.00047 -0.00002 -0.00049 -0.61487 D28 -2.75687 0.00000 -0.00047 -0.00006 -0.00052 -2.75739 D29 0.00025 0.00000 0.00000 0.00000 0.00000 0.00024 D30 -3.13922 0.00000 0.00001 -0.00001 -0.00001 -3.13923 D31 3.13879 0.00000 0.00001 0.00000 0.00000 3.13879 D32 -0.00068 0.00000 0.00001 -0.00002 0.00000 -0.00068 D33 -0.00189 0.00000 0.00000 0.00001 0.00002 -0.00187 D34 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D35 3.13758 0.00000 0.00000 0.00003 0.00002 3.13760 D36 -0.00134 0.00000 -0.00001 0.00002 0.00001 -0.00133 D37 1.18334 0.00000 0.00042 0.00006 0.00048 1.18382 D38 -0.79712 0.00000 0.00044 0.00007 0.00051 -0.79661 D39 -2.97943 0.00000 0.00043 0.00005 0.00048 -2.97896 D40 1.32330 0.00000 0.00045 0.00005 0.00050 1.32380 D41 -0.98148 0.00000 0.00044 0.00004 0.00047 -0.98101 D42 -2.96193 0.00000 0.00045 0.00005 0.00050 -2.96143 D43 -0.84705 0.00000 -0.00037 -0.00003 -0.00040 -0.84745 D44 1.30975 0.00000 -0.00037 0.00000 -0.00038 1.30937 D45 -2.96238 0.00000 -0.00036 -0.00002 -0.00038 -2.96276 D46 1.06462 0.00000 -0.00004 -0.00003 -0.00006 1.06456 D47 -0.88424 0.00000 -0.00002 -0.00005 -0.00007 -0.88431 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001607 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-2.155726D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3935 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0898 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R5 R(2,13) 1.5053 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4089 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1096 -DE/DX = 0.0 ! ! R14 R(11,16) 1.1082 -DE/DX = 0.0 ! ! R15 R(11,17) 1.823 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1111 -DE/DX = 0.0 ! ! R18 R(13,19) 1.4271 -DE/DX = 0.0 ! ! R19 R(17,18) 1.464 -DE/DX = 0.0 ! ! R20 R(17,19) 1.6872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8259 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6645 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.5095 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5354 -DE/DX = 0.0 ! ! A5 A(1,2,13) 116.6813 -DE/DX = 0.0 ! ! A6 A(3,2,13) 123.7627 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2001 -DE/DX = 0.0 ! ! A8 A(2,3,11) 122.9245 -DE/DX = 0.0 ! ! A9 A(4,3,11) 117.8651 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.8181 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.6192 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.5625 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9034 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0735 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.023 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7168 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1665 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1165 -DE/DX = 0.0 ! ! A19 A(3,11,12) 109.6371 -DE/DX = 0.0 ! ! A20 A(3,11,16) 110.9536 -DE/DX = 0.0 ! ! A21 A(3,11,17) 113.6802 -DE/DX = 0.0 ! ! A22 A(12,11,16) 106.1991 -DE/DX = 0.0 ! ! A23 A(12,11,17) 107.4352 -DE/DX = 0.0 ! ! A24 A(16,11,17) 108.6088 -DE/DX = 0.0 ! ! A25 A(2,13,14) 110.5073 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.8312 -DE/DX = 0.0 ! ! A27 A(2,13,19) 114.6846 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.3779 -DE/DX = 0.0 ! ! A29 A(14,13,19) 107.847 -DE/DX = 0.0 ! ! A30 A(15,13,19) 102.1914 -DE/DX = 0.0 ! ! A31 A(11,17,18) 107.5825 -DE/DX = 0.0 ! ! A32 A(11,17,19) 97.2009 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.8054 -DE/DX = 0.0 ! ! A34 A(13,19,17) 117.8063 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1879 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -178.5982 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6837 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 1.2733 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1961 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9573 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.6756 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.171 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0914 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 178.8953 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 178.3828 -DE/DX = 0.0 ! ! D12 D(13,2,3,11) -2.8133 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 69.6136 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -52.49 -DE/DX = 0.0 ! ! D15 D(1,2,13,19) -168.2434 -DE/DX = 0.0 ! ! D16 D(3,2,13,14) -108.7226 -DE/DX = 0.0 ! ! D17 D(3,2,13,15) 129.1737 -DE/DX = 0.0 ! ! D18 D(3,2,13,19) 13.4203 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0061 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.8312 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -178.8705 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 1.3044 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) -97.0317 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) 145.9796 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) 23.2241 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) 81.7873 -DE/DX = 0.0 ! ! D27 D(4,3,11,16) -35.2013 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) -157.9569 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0141 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.8639 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.8392 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0388 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1082 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9549 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7699 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0768 -DE/DX = 0.0 ! ! D37 D(3,11,17,18) 67.8001 -DE/DX = 0.0 ! ! D38 D(3,11,17,19) -45.6714 -DE/DX = 0.0 ! ! D39 D(12,11,17,18) -170.709 -DE/DX = 0.0 ! ! D40 D(12,11,17,19) 75.8194 -DE/DX = 0.0 ! ! D41 D(16,11,17,18) -56.2347 -DE/DX = 0.0 ! ! D42 D(16,11,17,19) -169.7063 -DE/DX = 0.0 ! ! D43 D(2,13,19,17) -48.5323 -DE/DX = 0.0 ! ! D44 D(14,13,19,17) 75.0432 -DE/DX = 0.0 ! ! D45 D(15,13,19,17) -169.7317 -DE/DX = 0.0 ! ! D46 D(11,17,19,13) 60.9985 -DE/DX = 0.0 ! ! D47 D(18,17,19,13) -50.6631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204851 0.165196 0.048687 2 6 0 -0.978132 -0.578705 -0.109609 3 6 0 -0.932030 -1.979925 -0.021545 4 6 0 0.302103 -2.612833 0.226269 5 6 0 1.468144 -1.866592 0.383380 6 6 0 1.420282 -0.470159 0.295458 7 1 0 0.172386 1.252092 -0.024375 8 1 0 0.346155 -3.698722 0.293109 9 1 0 2.415767 -2.368395 0.572296 10 1 0 2.329066 0.116081 0.416889 11 6 0 -2.142007 -2.840143 -0.153262 12 1 0 -2.526105 -3.100269 0.854672 13 6 0 -2.231906 0.200138 -0.405029 14 1 0 -2.189638 0.632853 -1.428426 15 1 0 -2.396094 1.014304 0.332974 16 1 0 -1.893519 -3.800710 -0.646789 17 16 0 -3.505385 -2.050562 -1.070322 18 8 0 -3.077966 -1.909496 -2.463414 19 8 0 -3.439991 -0.552029 -0.297737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406376 0.000000 3 C 2.428780 1.404741 0.000000 4 C 2.785398 2.426828 1.408925 0.000000 5 C 2.415801 2.808195 2.436728 1.393274 0.000000 6 C 1.393501 2.434800 2.813051 2.417884 1.400017 7 H 1.089832 2.163971 3.415505 3.875216 3.401683 8 H 3.874219 3.413272 2.164955 1.088836 2.150281 9 H 3.403146 3.896991 3.422178 2.155704 1.088800 10 H 2.156450 3.420159 3.901309 3.404686 2.161782 11 C 3.818454 2.543741 1.490426 2.483825 3.777430 12 H 4.332551 3.111968 2.136352 2.937898 4.206911 13 C 2.478884 1.505264 2.566985 3.838300 4.310839 14 H 2.852042 2.162151 3.222964 4.413759 4.786360 15 H 2.750767 2.178112 3.351801 4.521922 4.820211 16 H 4.540402 3.392317 2.151895 2.644625 4.012834 17 S 4.464036 3.078367 2.779763 4.061314 5.184891 18 O 4.625136 3.423551 3.251573 4.376522 5.364065 19 O 3.730857 2.469181 2.899144 4.304040 5.126576 6 7 8 9 10 6 C 0.000000 7 H 2.150741 0.000000 8 H 3.402554 4.964026 0.000000 9 H 2.161234 4.300780 2.476088 0.000000 10 H 1.088261 2.477197 4.301161 2.490841 0.000000 11 C 4.302102 4.703128 2.669710 4.639212 5.390253 12 H 4.775371 5.195924 2.987202 5.003746 5.840312 13 C 3.778685 2.651815 4.725982 5.399389 4.635201 14 H 4.149691 2.816731 5.306267 5.849798 4.908252 15 H 4.095090 2.604099 5.452901 5.886759 4.810508 16 H 4.791834 5.494194 2.431039 4.701877 5.856867 17 S 5.350255 5.052477 4.405648 6.152988 6.398981 18 O 5.469671 5.148721 4.745982 6.293427 6.452527 19 O 4.897023 4.047078 4.958394 6.192418 5.851417 11 12 13 14 15 11 C 0.000000 12 H 1.109562 0.000000 13 C 3.052013 3.544868 0.000000 14 H 3.700002 4.388843 1.111921 0.000000 15 H 3.893295 4.149552 1.111068 1.814017 0.000000 16 H 1.108153 1.773462 4.022405 4.511665 4.939319 17 S 1.822975 2.401349 2.670209 3.010007 3.548686 18 O 2.660625 3.568219 3.066484 2.885110 4.102845 19 O 2.634597 2.942237 1.427143 2.060530 1.985174 16 17 18 19 16 H 0.000000 17 S 2.416715 0.000000 18 O 2.877452 1.463998 0.000000 19 O 3.614878 1.687236 2.581460 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 1.917889 1.319770 -0.159757 2 6 0 0.662714 0.741152 0.100300 3 6 0 0.559041 -0.652330 0.244383 4 6 0 1.718799 -1.443676 0.126899 5 6 0 2.957965 -0.860459 -0.129104 6 6 0 3.059430 0.528520 -0.272244 7 1 0 1.999895 2.400163 -0.277057 8 1 0 1.645836 -2.524711 0.234617 9 1 0 3.846069 -1.483786 -0.219762 10 1 0 4.025462 0.987648 -0.472980 11 6 0 -0.727598 -1.342234 0.544320 12 1 0 -0.801228 -1.536623 1.634237 13 6 0 -0.512395 1.679204 0.170979 14 1 0 -0.743456 2.090688 -0.835828 15 1 0 -0.330838 2.516340 0.878589 16 1 0 -0.770594 -2.333081 0.049976 17 16 0 -2.201705 -0.385686 0.059280 18 8 0 -2.224465 -0.319445 -1.403041 19 8 0 -1.707903 1.098778 0.691175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486321 0.7369867 0.6156540 ********************************************************************** 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 -- -1.16459 -1.10357 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51514 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.04280 0.35052 -0.06852 -0.31489 -0.17509 2 1PX -0.02222 -0.02265 -0.05802 -0.03071 0.18250 3 1PY -0.01753 -0.12442 0.04708 0.02035 -0.03980 4 1PZ 0.00426 0.01579 0.00582 0.00342 -0.02528 5 2 C 1S 0.13480 0.37700 0.08380 -0.08711 -0.40040 6 1PX -0.04686 0.08873 -0.12517 -0.08308 0.03699 7 1PY -0.02769 -0.06022 0.06366 -0.18460 -0.07268 8 1PZ 0.00421 -0.00774 0.01762 0.03351 0.00505 9 3 C 1S 0.15955 0.36003 -0.04331 0.37760 -0.14117 10 1PX -0.05299 0.10717 -0.06752 -0.08010 0.09555 11 1PY 0.01738 0.05706 0.05006 -0.14386 -0.13096 12 1PZ -0.00121 -0.01815 0.01158 0.03333 -0.00317 13 4 C 1S 0.05639 0.33986 -0.14657 0.22395 0.23063 14 1PX -0.02784 0.00078 -0.02544 -0.14493 0.14621 15 1PY 0.02136 0.12817 -0.03651 -0.00812 0.01163 16 1PZ 0.00120 -0.01066 0.00839 0.02600 -0.02455 17 5 C 1S 0.02551 0.32913 -0.16875 -0.08295 0.39495 18 1PX -0.01645 -0.10606 0.03765 -0.05667 -0.02485 19 1PY 0.00578 0.07175 -0.02726 -0.10688 0.01219 20 1PZ 0.00192 0.01122 -0.00361 0.01930 0.00332 21 6 C 1S 0.02333 0.33001 -0.15139 -0.27938 0.21822 22 1PX -0.01520 -0.11704 0.02940 0.05482 0.04723 23 1PY -0.00478 -0.05078 0.03494 -0.03733 -0.14177 24 1PZ 0.00272 0.02395 -0.00790 -0.00546 0.00560 25 7 H 1S 0.01293 0.10547 -0.00934 -0.13637 -0.09342 26 8 H 1S 0.01987 0.09966 -0.04914 0.11596 0.09270 27 9 H 1S 0.00508 0.09403 -0.05571 -0.03069 0.16652 28 10 H 1S 0.00438 0.09409 -0.04933 -0.11146 0.08986 29 11 C 1S 0.22077 0.08676 -0.01497 0.45336 -0.10461 30 1PX -0.04332 0.08732 0.00318 0.09112 -0.03333 31 1PY 0.07359 0.02218 0.02650 0.01805 -0.02466 32 1PZ -0.04489 0.00090 0.02278 -0.00237 0.01043 33 12 H 1S 0.07419 0.03834 0.00245 0.19827 -0.03809 34 13 C 1S 0.15978 0.14895 0.36704 -0.17346 -0.25620 35 1PX -0.05354 0.05720 -0.13877 -0.00996 -0.20522 36 1PY -0.07905 -0.04147 -0.08326 -0.02404 -0.00148 37 1PZ 0.00712 0.00312 0.06316 0.00166 0.04558 38 14 H 1S 0.06369 0.05323 0.13145 -0.08102 -0.11106 39 15 H 1S 0.04353 0.05950 0.13818 -0.08632 -0.11714 40 16 H 1S 0.08059 0.03204 -0.02510 0.19624 -0.03725 41 17 S 1S 0.57490 -0.13892 -0.09915 0.05084 0.06386 42 1PX 0.13595 0.02077 0.06341 0.10839 -0.00651 43 1PY 0.07364 -0.00673 0.12817 -0.07531 0.11865 44 1PZ -0.20556 0.10465 0.20838 0.14433 0.06382 45 1D 0 0.05186 -0.02764 -0.05178 -0.03489 -0.00943 46 1D+1 0.01466 -0.00179 0.00192 0.00676 0.00253 47 1D-1 0.00302 -0.00014 0.01003 0.00014 0.01585 48 1D+2 -0.00667 0.00363 -0.00978 0.00604 -0.01817 49 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01172 50 18 O 1S 0.47685 -0.21011 -0.35820 -0.24805 -0.06456 51 1PX 0.03139 0.00188 0.00820 0.01976 -0.00555 52 1PY -0.00251 0.00490 0.03215 -0.01377 0.02037 53 1PZ 0.27574 -0.09666 -0.13308 -0.05797 -0.00459 54 19 O 1S 0.31774 0.03105 0.63198 -0.07075 0.41982 55 1PX 0.04871 0.05271 0.17330 -0.04227 -0.06532 56 1PY -0.10248 0.02506 0.02510 -0.06978 -0.07064 57 1PZ -0.11082 0.00213 -0.09446 0.03232 -0.02648 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70602 1 1 C 1S -0.30938 -0.14309 -0.11099 0.32577 0.10963 2 1PX -0.13411 0.09451 -0.22511 -0.03821 -0.24273 3 1PY 0.01749 0.04456 -0.01644 0.17714 0.00787 4 1PZ 0.01980 -0.02022 0.03309 -0.01075 0.05332 5 2 C 1S 0.03926 -0.16142 0.23348 -0.15104 0.17303 6 1PX -0.12424 -0.18604 -0.04465 0.16049 0.14676 7 1PY -0.01200 0.16721 0.06173 0.30383 0.07638 8 1PZ 0.02028 0.01273 -0.01568 -0.05692 0.00952 9 3 C 1S 0.09518 -0.20254 -0.15174 -0.24692 -0.13560 10 1PX 0.15671 -0.17953 0.01729 0.10855 -0.12447 11 1PY -0.02408 -0.10236 0.20910 -0.26034 0.11078 12 1PZ -0.02600 0.03988 -0.03576 0.00274 0.04653 13 4 C 1S 0.35180 -0.09070 -0.01116 0.33028 -0.15380 14 1PX 0.04401 0.14604 0.23189 0.05514 0.21927 15 1PY 0.00382 -0.06534 0.01929 -0.17905 -0.00436 16 1PZ -0.00778 -0.01801 -0.04316 0.00650 -0.02359 17 5 C 1S 0.15430 0.27741 0.24156 -0.07834 0.20994 18 1PX -0.10784 0.12867 0.00819 -0.17042 0.08501 19 1PY -0.17451 0.04814 -0.11570 -0.22933 -0.11946 20 1PZ 0.03356 -0.02526 0.00830 0.04835 0.00195 21 6 C 1S -0.30393 0.20410 -0.19992 -0.18954 -0.19940 22 1PX 0.04544 0.12795 0.01362 -0.14633 -0.07447 23 1PY -0.14227 -0.12136 -0.18579 0.18249 -0.14805 24 1PZ 0.00549 -0.00979 0.01322 0.00671 0.03110 25 7 H 1S -0.13637 -0.03095 -0.07226 0.25043 0.03926 26 8 H 1S 0.15437 -0.00737 -0.02917 0.25347 -0.07625 27 9 H 1S 0.07445 0.17055 0.15004 -0.04171 0.18229 28 10 H 1S -0.14865 0.12899 -0.12959 -0.11676 -0.17518 29 11 C 1S -0.26755 0.31445 -0.13765 0.06774 0.23354 30 1PX 0.10363 -0.08407 -0.19903 -0.10279 -0.03269 31 1PY -0.01935 -0.06455 0.11157 -0.13229 -0.14130 32 1PZ -0.02038 0.02012 -0.01186 0.01814 0.11100 33 12 H 1S -0.13192 0.16042 -0.07202 0.05883 0.19167 34 13 C 1S 0.26726 0.36149 0.00293 0.05396 -0.19462 35 1PX -0.02472 0.00762 0.20676 0.02031 0.03688 36 1PY 0.02921 0.09682 -0.06645 0.12563 -0.10100 37 1PZ 0.01280 -0.00902 -0.09351 -0.02364 0.12222 38 14 H 1S 0.11735 0.17852 0.01151 0.06193 -0.18256 39 15 H 1S 0.12795 0.19475 -0.03863 0.07553 -0.08694 40 16 H 1S -0.10368 0.16865 -0.11285 0.10004 0.15513 41 17 S 1S -0.23112 0.01713 0.36660 0.12656 -0.27003 42 1PX -0.10928 0.07922 0.05862 -0.00425 0.01584 43 1PY 0.00993 -0.18427 0.05601 -0.02315 -0.07825 44 1PZ -0.17822 0.00194 0.13373 0.03990 0.01472 45 1D 0 0.03623 -0.00857 -0.02632 -0.00559 0.00676 46 1D+1 -0.01160 0.00265 0.00682 0.00200 0.00784 47 1D-1 -0.01082 -0.02526 0.01418 0.00081 0.00017 48 1D+2 0.00791 0.02107 -0.01239 -0.00873 0.00270 49 1D-2 0.01016 -0.02356 0.00515 -0.00659 -0.01473 50 18 O 1S 0.29069 -0.06043 -0.34084 -0.09739 0.30251 51 1PX -0.02054 0.02327 0.01829 -0.00441 -0.00847 52 1PY 0.00570 -0.03953 0.01443 -0.01008 -0.03456 53 1PZ 0.00462 -0.00238 0.09484 0.03716 -0.17969 54 19 O 1S -0.05564 -0.26157 -0.17267 0.02040 0.22705 55 1PX 0.13418 0.17681 -0.12972 -0.05774 -0.00507 56 1PY 0.18886 0.14539 -0.27959 -0.01299 0.07403 57 1PZ -0.02179 -0.01926 -0.03762 -0.00464 0.16481 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 1 1 C 1S -0.01009 0.07914 -0.10525 0.12585 0.06173 2 1PX 0.00884 0.17093 -0.15442 -0.14255 0.17813 3 1PY -0.24563 0.15307 -0.00239 0.21841 0.17683 4 1PZ 0.03409 -0.01517 0.11396 -0.02126 0.04540 5 2 C 1S -0.06725 0.03186 0.10506 -0.08002 -0.18454 6 1PX 0.19628 -0.14079 0.04748 0.17817 -0.01995 7 1PY -0.12922 -0.14330 0.14385 -0.05237 -0.08515 8 1PZ 0.01031 0.09705 0.15931 -0.07060 0.18039 9 3 C 1S -0.07661 0.01901 -0.00081 0.19543 0.12556 10 1PX 0.18170 -0.12674 0.15684 -0.07429 -0.06239 11 1PY 0.09915 0.17466 -0.06644 -0.10969 0.01092 12 1PZ -0.04992 -0.00056 0.07466 -0.06744 0.22019 13 4 C 1S -0.03042 0.06274 0.06234 -0.15444 -0.05213 14 1PX 0.06118 0.15248 -0.19228 -0.13887 0.11592 15 1PY 0.23947 -0.17703 -0.07158 0.09961 0.23143 16 1PZ -0.03574 -0.01031 0.08637 -0.03105 0.07356 17 5 C 1S -0.03270 -0.00289 -0.07391 0.14157 0.09304 18 1PX -0.24327 0.02480 0.11910 0.30331 -0.07659 19 1PY 0.12540 -0.26030 0.12046 -0.07648 -0.06924 20 1PZ 0.02828 0.02173 0.00232 -0.06603 0.08574 21 6 C 1S -0.05381 -0.01541 0.08233 -0.14416 -0.08701 22 1PX -0.27352 0.04992 0.25859 0.05947 -0.13663 23 1PY -0.09291 0.24801 -0.06098 -0.10838 0.02857 24 1PZ 0.05772 -0.02029 0.00885 -0.01679 0.07906 25 7 H 1S -0.16355 0.14491 -0.06868 0.21077 0.16613 26 8 H 1S -0.17131 0.13558 0.09602 -0.14249 -0.19537 27 9 H 1S -0.19253 0.11049 -0.01865 0.27638 0.02800 28 10 H 1S -0.21479 0.09395 0.17978 -0.06715 -0.13187 29 11 C 1S 0.02312 -0.06460 -0.06718 -0.01803 0.00310 30 1PX -0.26118 -0.07554 -0.04961 0.19599 0.11362 31 1PY -0.07671 0.21659 -0.06322 0.01909 0.32567 32 1PZ -0.03148 -0.11439 0.04849 -0.26719 0.34246 33 12 H 1S 0.01088 -0.12468 0.01005 -0.19537 0.18379 34 13 C 1S 0.00085 -0.08959 0.00265 -0.06093 0.05588 35 1PX -0.22520 -0.08770 0.26019 -0.14908 0.02633 36 1PY 0.10781 -0.25412 0.12625 0.19210 0.25229 37 1PZ 0.15297 0.26906 0.39508 -0.01232 0.15413 38 14 H 1S -0.03598 -0.25321 -0.23977 0.04642 -0.00182 39 15 H 1S 0.08583 -0.06793 0.26532 0.05045 0.23578 40 16 H 1S 0.06518 -0.11509 -0.00403 0.04906 -0.30579 41 17 S 1S 0.13970 0.03116 0.13660 0.06146 0.05874 42 1PX 0.01717 0.12629 -0.14313 -0.09207 -0.02801 43 1PY -0.27243 -0.21300 -0.10548 -0.03542 0.09386 44 1PZ -0.05146 -0.05883 0.02818 -0.16318 0.09606 45 1D 0 0.01175 0.01151 0.04001 0.02424 0.01037 46 1D+1 -0.00086 -0.00123 0.01258 -0.01687 0.02013 47 1D-1 -0.02498 -0.01153 0.01901 -0.00522 -0.00942 48 1D+2 0.02428 0.04088 0.00845 0.00943 0.01162 49 1D-2 -0.02973 -0.00830 -0.01015 -0.01166 0.00462 50 18 O 1S -0.16621 -0.08478 -0.05952 -0.22283 0.06283 51 1PX 0.00805 0.07145 -0.10977 -0.02922 -0.05321 52 1PY -0.13159 -0.12239 -0.10578 -0.04056 0.08441 53 1PZ 0.13841 0.07709 0.11302 0.25313 -0.04327 54 19 O 1S -0.01348 -0.06312 0.13119 0.05599 -0.05271 55 1PX 0.19497 0.38359 -0.07891 -0.09900 -0.06327 56 1PY 0.28475 0.10579 0.01655 0.24663 -0.06104 57 1PZ 0.03841 0.08495 0.38574 -0.03555 0.09950 16 17 18 19 20 O O O O O Eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51514 -0.48780 1 1 C 1S -0.00316 0.05615 -0.03449 0.05024 0.01215 2 1PX -0.03153 -0.10457 -0.10398 -0.21066 0.09312 3 1PY -0.12994 0.03884 0.39673 -0.11533 -0.08560 4 1PZ 0.05442 0.08732 -0.04728 0.04483 0.20510 5 2 C 1S 0.11163 -0.03523 -0.01080 -0.04481 -0.01700 6 1PX 0.12686 -0.00133 -0.05443 0.31109 0.12118 7 1PY -0.15322 0.27677 -0.01591 0.01552 -0.08999 8 1PZ 0.04630 0.08453 -0.03123 -0.05758 0.21243 9 3 C 1S -0.02538 -0.04758 0.02966 0.00665 0.00640 10 1PX 0.07633 -0.00600 0.36418 0.08654 0.18948 11 1PY 0.19428 -0.26561 0.01727 -0.07990 0.05580 12 1PZ 0.14647 0.15160 -0.04927 0.02770 0.05457 13 4 C 1S -0.00382 -0.00896 0.05984 0.02167 -0.04176 14 1PX 0.02834 -0.13738 -0.10245 -0.23817 -0.04736 15 1PY -0.18043 0.01852 0.37319 -0.17996 0.09672 16 1PZ 0.11587 0.10402 -0.01154 0.07995 0.12136 17 5 C 1S -0.05475 0.03962 0.01137 -0.04072 -0.00539 18 1PX 0.15702 0.03239 -0.04986 0.26223 0.17594 19 1PY -0.15765 0.25589 0.00783 0.07451 -0.17783 20 1PZ 0.04931 0.03160 0.00455 -0.03536 0.13966 21 6 C 1S 0.01137 -0.00301 -0.05743 -0.00888 -0.03673 22 1PX 0.10695 -0.09905 0.33923 0.05894 0.01273 23 1PY 0.15499 -0.26063 -0.00869 -0.11306 0.18086 24 1PZ 0.00672 0.09731 -0.06901 0.00676 0.16815 25 7 H 1S -0.10136 0.03743 0.26636 -0.07170 -0.06894 26 8 H 1S 0.13528 -0.00514 -0.23204 0.15338 -0.07867 27 9 H 1S 0.12485 -0.06804 -0.02736 0.10858 0.18014 28 10 H 1S 0.12047 -0.15842 0.19672 -0.00248 0.02236 29 11 C 1S -0.00058 -0.02614 -0.03038 -0.03390 -0.01459 30 1PX -0.00865 0.20633 -0.25893 -0.17395 -0.07518 31 1PY -0.12243 0.00714 -0.14185 0.33969 -0.29178 32 1PZ 0.43081 0.12788 0.16209 0.09812 -0.18118 33 12 H 1S 0.30525 0.06004 0.12680 0.01896 -0.09872 34 13 C 1S -0.02995 -0.02617 -0.01930 -0.03003 0.03377 35 1PX -0.19011 -0.03191 -0.06849 -0.19706 -0.03975 36 1PY -0.00620 -0.34790 -0.14696 0.13067 0.09448 37 1PZ -0.12074 0.12853 -0.09701 -0.06230 0.21055 38 14 H 1S 0.08359 -0.18747 0.02451 0.09072 -0.09145 39 15 H 1S -0.09786 -0.15151 -0.14015 0.00216 0.17263 40 16 H 1S -0.05396 -0.06500 0.02344 -0.25390 0.24121 41 17 S 1S 0.03968 -0.02811 0.02119 0.04191 -0.00753 42 1PX -0.23778 -0.01210 0.02518 0.27360 0.11926 43 1PY 0.04550 0.13393 -0.10266 -0.12483 0.22780 44 1PZ -0.11319 -0.13529 0.06315 0.14863 0.03711 45 1D 0 0.04051 0.03163 -0.01524 -0.04632 -0.04464 46 1D+1 0.02349 0.00642 0.00739 -0.01900 -0.03090 47 1D-1 -0.04095 -0.02020 -0.00088 -0.00579 -0.02736 48 1D+2 -0.00521 0.00467 -0.00792 0.01647 -0.03125 49 1D-2 0.00395 0.03985 0.00217 -0.01107 0.01692 50 18 O 1S -0.14520 -0.12461 0.05667 0.13649 0.04451 51 1PX -0.20363 -0.01585 0.00616 0.25551 0.17070 52 1PY 0.07121 0.11823 -0.07587 -0.07644 0.30079 53 1PZ 0.24515 0.20519 -0.09626 -0.26273 -0.11644 54 19 O 1S -0.02684 -0.13606 -0.01928 -0.06042 -0.14742 55 1PX -0.03672 0.36468 0.12698 0.12699 0.10506 56 1PY 0.22167 -0.09978 -0.01971 0.00648 -0.19955 57 1PZ -0.20607 -0.19992 -0.07603 -0.06873 -0.22098 21 22 23 24 25 O O O O O Eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 1 1 C 1S -0.04157 -0.01936 -0.00738 -0.00503 0.00360 2 1PX -0.14883 -0.18904 0.04358 0.21634 0.02503 3 1PY 0.11623 -0.03434 -0.27589 0.15405 -0.02478 4 1PZ 0.24615 -0.20431 -0.00430 -0.07702 0.03258 5 2 C 1S 0.04704 0.01122 -0.00521 0.00800 -0.00017 6 1PX 0.09707 0.12340 -0.00495 -0.23358 -0.05363 7 1PY 0.05400 -0.00148 0.24376 -0.16666 0.06796 8 1PZ 0.15208 -0.16555 -0.06103 0.02810 -0.09729 9 3 C 1S -0.03740 -0.03128 0.00383 -0.00330 -0.00304 10 1PX -0.13686 -0.06069 0.08378 0.15850 0.04149 11 1PY 0.06204 0.00235 -0.24985 0.16748 -0.06968 12 1PZ 0.18398 -0.15799 0.05278 -0.01538 -0.05099 13 4 C 1S 0.04120 0.02065 -0.01012 -0.00510 0.02295 14 1PX 0.25938 0.07928 -0.03930 -0.16567 -0.05775 15 1PY 0.01052 0.02232 0.27566 -0.14797 0.05378 16 1PZ 0.18964 -0.27446 0.02751 0.05875 0.09601 17 5 C 1S -0.01660 -0.02118 0.00145 0.01028 -0.00234 18 1PX -0.23367 -0.17824 0.05782 0.16932 0.06883 19 1PY 0.10790 -0.06141 -0.29820 0.16104 -0.00632 20 1PZ 0.29210 -0.26610 0.04691 -0.04024 0.16274 21 6 C 1S 0.03195 0.00637 -0.00458 -0.00435 0.00004 22 1PX 0.26940 0.13484 -0.03463 -0.20362 -0.00266 23 1PY -0.03388 0.01467 0.30118 -0.15485 0.03944 24 1PZ 0.22413 -0.31801 -0.02011 0.03083 0.14686 25 7 H 1S 0.03827 -0.03080 -0.23342 0.14839 -0.02520 26 8 H 1S 0.01503 -0.03276 -0.23135 0.13889 -0.02477 27 9 H 1S -0.23251 -0.08442 0.18046 0.04807 0.04078 28 10 H 1S 0.16566 0.15294 0.08038 -0.21456 -0.01150 29 11 C 1S 0.05461 0.04812 -0.01778 -0.07796 0.05627 30 1PX 0.06043 0.03712 0.11431 -0.13425 -0.17676 31 1PY 0.09902 0.04264 0.03603 -0.18232 0.14157 32 1PZ -0.11328 0.12750 0.09808 0.16011 -0.09712 33 12 H 1S -0.07230 0.11261 0.05316 0.11178 -0.05591 34 13 C 1S -0.06958 -0.04673 0.03259 0.01070 -0.00483 35 1PX -0.01884 -0.01830 0.13505 0.11637 0.00357 36 1PY 0.06466 0.11039 -0.10201 0.00651 -0.10407 37 1PZ -0.10573 0.21367 -0.12675 -0.06002 -0.16498 38 14 H 1S 0.05640 -0.13585 0.05791 0.04213 0.10998 39 15 H 1S -0.05385 0.14620 -0.09941 0.00035 -0.16344 40 16 H 1S -0.00210 -0.05187 -0.07945 0.03737 -0.03535 41 17 S 1S -0.11086 -0.08458 -0.09924 -0.11580 0.04819 42 1PX 0.17677 0.15176 0.11430 0.15311 -0.00095 43 1PY -0.00047 0.20633 -0.06115 0.02249 -0.05052 44 1PZ -0.13564 -0.09758 -0.11314 -0.11756 0.05932 45 1D 0 0.01536 0.03506 0.07183 0.07295 0.01362 46 1D+1 -0.05750 -0.03666 -0.04239 -0.08127 0.03583 47 1D-1 -0.01311 -0.08358 0.05181 -0.00761 -0.17106 48 1D+2 -0.00034 0.00949 -0.00058 -0.01301 0.07042 49 1D-2 -0.02367 -0.01103 0.01912 -0.00455 -0.08090 50 18 O 1S -0.06536 -0.05887 -0.06773 -0.06852 0.01248 51 1PX 0.32790 0.26699 0.29484 0.48162 -0.16410 52 1PY 0.00457 0.41248 -0.23193 0.03209 0.65656 53 1PZ 0.11273 0.15891 0.19344 0.20856 0.02739 54 19 O 1S 0.06511 -0.05606 0.08614 0.06939 0.04298 55 1PX -0.20550 0.04193 0.00915 -0.13939 0.07775 56 1PY 0.19481 0.05052 -0.06490 0.03403 0.19503 57 1PZ -0.07176 -0.01259 0.19464 0.18925 0.44442 26 27 28 29 30 O O O O V Eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 0.00405 1 1 C 1S -0.01552 -0.00019 0.00337 0.01318 0.00120 2 1PX 0.10805 -0.09056 -0.00044 -0.02032 -0.07701 3 1PY -0.03314 -0.05379 0.00474 0.00450 -0.04408 4 1PZ 0.02811 -0.55293 0.04297 0.06121 -0.46020 5 2 C 1S 0.07186 0.00916 0.00274 0.01922 0.00112 6 1PX -0.20271 -0.04908 0.08385 -0.00577 0.08274 7 1PY 0.19677 -0.01849 0.04443 -0.01644 0.05139 8 1PZ 0.10149 -0.24576 0.48670 -0.08031 0.51427 9 3 C 1S -0.00618 0.00272 0.00335 0.02588 0.00153 10 1PX 0.06085 0.02705 0.06012 -0.10861 -0.01693 11 1PY -0.11495 0.01991 0.03651 -0.03264 -0.01134 12 1PZ -0.00679 0.25478 0.47433 -0.08474 -0.07426 13 4 C 1S 0.03089 -0.00527 -0.00604 -0.03496 0.00184 14 1PX -0.11890 0.10258 0.01873 0.05422 -0.07728 15 1PY 0.07097 0.04945 0.00221 -0.02631 -0.03818 16 1PZ -0.06737 0.55943 0.03036 -0.10143 -0.44369 17 5 C 1S 0.00593 0.00203 0.00234 0.01216 0.00109 18 1PX 0.03920 0.03921 -0.07780 -0.03470 0.08384 19 1PY -0.04123 0.02339 -0.03867 -0.00303 0.04603 20 1PZ -0.09567 0.27790 -0.41923 0.03842 0.51488 21 6 C 1S 0.01533 0.00115 -0.00072 0.00014 -0.00023 22 1PX -0.09857 -0.04879 -0.06444 0.03331 -0.00686 23 1PY 0.05108 -0.02489 -0.04003 0.00704 -0.00261 24 1PZ -0.02570 -0.29285 -0.42312 0.11368 -0.03984 25 7 H 1S -0.04336 -0.00073 0.00093 0.00288 0.00034 26 8 H 1S -0.04749 -0.00319 -0.00293 -0.00869 0.00039 27 9 H 1S 0.06426 -0.00331 -0.00484 -0.02358 0.00005 28 10 H 1S -0.04599 0.00122 0.00379 0.01302 0.00060 29 11 C 1S 0.03107 -0.01544 -0.01707 -0.12829 0.01454 30 1PX -0.14534 0.03405 0.02758 0.32346 -0.03016 31 1PY 0.13351 -0.04041 -0.03919 -0.19109 0.02381 32 1PZ -0.01037 -0.06759 -0.12061 0.10331 -0.00753 33 12 H 1S -0.00471 -0.06602 -0.11840 0.02977 0.00819 34 13 C 1S -0.00101 -0.00158 0.00699 0.02297 0.01007 35 1PX 0.14811 0.00913 -0.05275 -0.11530 -0.02201 36 1PY -0.17799 -0.00295 -0.03800 -0.08569 -0.01108 37 1PZ 0.13829 0.09476 -0.15371 0.01161 -0.00591 38 14 H 1S -0.21835 -0.08679 0.14810 0.00782 0.07382 39 15 H 1S -0.02145 0.05504 -0.13180 -0.05838 -0.06211 40 16 H 1S -0.07888 0.04588 0.07259 0.02242 -0.00373 41 17 S 1S 0.09209 0.07621 0.07330 0.39551 -0.02827 42 1PX -0.02044 -0.04087 -0.04133 -0.42217 -0.05106 43 1PY -0.06584 -0.00562 -0.05865 -0.04939 0.00204 44 1PZ 0.02990 0.03712 0.04747 0.23814 0.03872 45 1D 0 -0.08850 -0.02805 -0.00683 -0.03500 0.02210 46 1D+1 -0.03602 -0.02730 -0.02539 -0.18464 -0.00374 47 1D-1 -0.07254 -0.00594 -0.02282 -0.01698 -0.00021 48 1D+2 -0.00476 -0.00138 0.01442 0.02504 0.00073 49 1D-2 -0.06176 0.00158 -0.00704 0.05801 -0.00427 50 18 O 1S 0.02335 0.00979 0.00891 0.03845 0.01323 51 1PX 0.06080 0.05416 0.05429 0.43905 0.02367 52 1PY 0.08891 0.01709 0.09523 0.03701 -0.00362 53 1PZ -0.17605 -0.07790 -0.04322 -0.24049 0.03960 54 19 O 1S 0.01707 -0.01643 0.00779 -0.06174 -0.00498 55 1PX -0.40839 -0.01574 0.03143 0.09075 -0.01618 56 1PY 0.48327 0.05357 0.02459 0.14347 -0.01808 57 1PZ -0.41227 -0.05384 0.13906 0.14501 -0.00428 31 32 33 34 35 V V V V V Eigenvalues -- 0.00549 0.01027 0.02676 0.04946 0.09008 1 1 C 1S -0.00707 0.01643 0.02351 -0.00002 0.00039 2 1PX -0.04772 -0.01928 -0.03783 0.00615 0.06605 3 1PY -0.02865 -0.00501 -0.01617 0.00566 0.03675 4 1PZ -0.33337 -0.01819 -0.05266 0.04508 0.38881 5 2 C 1S 0.00431 0.02046 -0.01720 0.03486 -0.00863 6 1PX -0.03525 -0.02321 -0.01491 -0.02960 -0.05407 7 1PY -0.02273 0.00309 0.00056 -0.00366 -0.03256 8 1PZ -0.21323 0.01407 -0.07719 0.00077 -0.37390 9 3 C 1S 0.00090 -0.06289 0.00178 0.00782 0.00217 10 1PX 0.10093 0.06205 -0.01234 0.00045 0.06519 11 1PY 0.05384 0.00623 0.00170 -0.03553 0.04439 12 1PZ 0.55726 0.00081 0.13402 -0.03693 0.39048 13 4 C 1S -0.00985 0.00554 0.02767 -0.03286 0.00091 14 1PX -0.04329 -0.00996 -0.03400 0.03360 -0.06836 15 1PY -0.03512 0.00766 0.02000 -0.02392 -0.03164 16 1PZ -0.33077 -0.02027 -0.00053 -0.00760 -0.39549 17 5 C 1S 0.00045 -0.00403 -0.00271 0.00773 0.00111 18 1PX -0.03328 0.00780 -0.01751 -0.00111 0.06892 19 1PY -0.01889 0.00418 -0.01026 -0.00149 0.03960 20 1PZ -0.19341 0.00867 -0.11540 0.04675 0.41507 21 6 C 1S 0.00227 -0.00464 -0.00395 0.00343 -0.00277 22 1PX 0.08479 0.00603 0.02719 -0.01283 -0.06565 23 1PY 0.04934 -0.00005 0.01132 -0.00636 -0.03658 24 1PZ 0.53033 0.01070 0.14331 -0.06237 -0.41107 25 7 H 1S 0.00144 0.00324 -0.00171 0.00246 -0.00248 26 8 H 1S 0.00099 -0.00210 -0.00056 -0.00740 0.00447 27 9 H 1S -0.00140 0.00238 0.00690 -0.00943 -0.00006 28 10 H 1S -0.00188 0.00294 0.00592 0.00042 0.00043 29 11 C 1S -0.04193 -0.02146 0.14874 -0.17877 0.02393 30 1PX 0.07320 0.08247 -0.28119 0.28654 -0.03611 31 1PY -0.05226 -0.06310 0.18579 -0.21415 0.03550 32 1PZ 0.01158 0.02062 -0.12887 0.09923 0.00242 33 12 H 1S -0.08352 0.01197 -0.06772 -0.07367 -0.07666 34 13 C 1S -0.02105 0.06277 0.07731 0.01025 -0.00498 35 1PX 0.04754 -0.19512 -0.16039 -0.05474 0.01850 36 1PY 0.02974 -0.11450 -0.09690 -0.00586 0.00340 37 1PZ -0.00783 0.06617 0.06284 0.00668 -0.02488 38 14 H 1S -0.03228 0.01186 -0.02480 -0.03103 -0.06626 39 15 H 1S 0.03043 -0.07760 0.00252 0.00190 0.05337 40 16 H 1S 0.04229 0.05046 0.06540 -0.00136 0.05830 41 17 S 1S 0.04846 0.15611 -0.21158 0.01726 -0.00636 42 1PX 0.13033 0.35290 -0.34446 0.44850 -0.03247 43 1PY -0.10352 0.61418 0.26973 -0.26567 0.03808 44 1PZ -0.07119 -0.02088 0.47033 0.53172 -0.00234 45 1D 0 -0.04021 0.00038 0.24776 0.31402 -0.00640 46 1D+1 0.01369 0.02241 -0.02928 -0.00542 0.00504 47 1D-1 -0.00424 0.04484 -0.01438 -0.04475 -0.00870 48 1D+2 -0.02195 0.07886 0.05852 -0.07614 0.01684 49 1D-2 0.01808 -0.10463 -0.08844 0.08294 -0.01962 50 18 O 1S -0.02197 -0.03525 0.14029 0.13228 0.00007 51 1PX -0.04840 -0.15235 0.13754 -0.16217 0.01353 52 1PY 0.04938 -0.26850 -0.13894 0.07382 -0.01525 53 1PZ -0.06197 -0.15914 0.35167 0.24809 0.00158 54 19 O 1S 0.02743 -0.19547 -0.09610 -0.02889 0.00366 55 1PX 0.01064 -0.08539 -0.06156 -0.09905 0.02603 56 1PY 0.00704 0.31172 -0.01416 0.09022 0.00881 57 1PZ -0.01838 0.31339 -0.01008 -0.08217 -0.00251 36 37 38 39 40 V V V V V Eigenvalues -- 0.11162 0.12330 0.13722 0.16166 0.17055 1 1 C 1S -0.11147 -0.02030 0.08139 0.02060 -0.00748 2 1PX 0.13656 0.19984 -0.02508 0.01487 0.32444 3 1PY 0.07660 -0.03069 -0.11992 0.17282 0.05881 4 1PZ -0.04740 -0.02938 0.01019 -0.02083 -0.05292 5 2 C 1S 0.03730 -0.14613 -0.19062 -0.32176 0.27635 6 1PX 0.08640 0.39284 0.18518 0.26311 0.04798 7 1PY 0.14520 -0.20516 -0.29513 0.31439 0.22480 8 1PZ 0.00514 -0.04468 0.01097 -0.06851 -0.04563 9 3 C 1S 0.00254 -0.13275 0.25411 0.33311 0.29946 10 1PX 0.11057 0.39197 -0.24519 -0.20952 0.11035 11 1PY 0.15768 0.04514 -0.30196 0.34920 -0.23292 12 1PZ -0.05401 -0.06572 0.06208 -0.01221 0.02649 13 4 C 1S 0.00199 -0.04432 -0.11843 -0.01315 -0.01765 14 1PX 0.03484 0.21335 0.03170 0.02959 0.40075 15 1PY 0.02415 -0.03646 -0.16018 0.16492 -0.12055 16 1PZ 0.00664 -0.03295 0.01299 -0.01224 -0.06391 17 5 C 1S -0.01091 -0.07188 0.03403 0.07905 0.00011 18 1PX 0.03508 0.12863 -0.09104 0.03876 0.27337 19 1PY 0.04162 0.02919 -0.16670 0.23942 0.01793 20 1PZ -0.02185 -0.02319 0.02742 -0.03170 -0.04299 21 6 C 1S 0.01202 -0.07687 -0.01256 -0.08192 0.01231 22 1PX -0.00228 0.13326 0.05143 0.01201 0.21915 23 1PY 0.04252 -0.08260 -0.16555 0.23763 -0.00727 24 1PZ 0.01047 -0.01414 0.00974 -0.02195 -0.03755 25 7 H 1S -0.02881 0.05689 0.07945 -0.23624 -0.08789 26 8 H 1S 0.04395 0.03189 -0.09233 0.22782 -0.07195 27 9 H 1S 0.00514 -0.06118 -0.07497 0.04648 -0.25477 28 10 H 1S -0.04962 -0.04748 0.06117 -0.05956 -0.24842 29 11 C 1S 0.04745 0.15851 -0.12978 -0.11664 -0.00170 30 1PX 0.10262 0.28251 -0.31890 -0.12242 -0.14093 31 1PY 0.07741 0.21005 -0.25449 -0.06667 -0.14821 32 1PZ -0.02743 -0.11591 0.10982 0.12369 -0.06896 33 12 H 1S 0.00939 0.07407 -0.09772 -0.06662 0.04680 34 13 C 1S -0.20862 0.26223 0.11207 0.17945 -0.05405 35 1PX 0.46514 0.22465 0.39084 0.04958 -0.18630 36 1PY 0.34481 -0.36802 -0.16001 -0.13918 0.12221 37 1PZ -0.17133 0.02762 -0.04817 0.04641 0.04111 38 14 H 1S -0.02386 0.01122 0.02059 -0.03707 -0.00487 39 15 H 1S -0.11918 0.03508 -0.00193 -0.08218 -0.04747 40 16 H 1S 0.07501 0.03004 -0.11416 0.09986 -0.18472 41 17 S 1S 0.06133 -0.01368 0.02301 0.00241 -0.00773 42 1PX -0.00255 -0.02045 0.03828 0.03064 -0.01086 43 1PY 0.21550 -0.05861 0.09881 -0.01664 0.01879 44 1PZ 0.16295 0.00993 0.02249 -0.02073 -0.00835 45 1D 0 0.08482 -0.00306 0.01764 0.00178 -0.01064 46 1D+1 -0.05073 -0.01933 -0.00142 0.01612 0.04306 47 1D-1 -0.15497 0.01959 -0.11121 0.03134 0.03481 48 1D+2 0.18534 0.02257 0.00615 -0.07861 -0.07614 49 1D-2 -0.03944 -0.00475 -0.08037 0.01990 -0.05405 50 18 O 1S 0.02709 0.00565 0.00027 -0.00541 -0.00038 51 1PX -0.00643 0.00139 -0.00831 -0.00551 0.01528 52 1PY -0.10406 0.01969 -0.05523 0.01340 0.00142 53 1PZ 0.02391 0.01714 -0.01067 -0.01049 0.00188 54 19 O 1S 0.11411 -0.00391 0.03710 -0.01922 -0.02170 55 1PX 0.42241 -0.12079 0.08105 -0.07695 0.00189 56 1PY 0.23371 0.00235 0.10946 0.00087 -0.04032 57 1PZ -0.15895 0.00857 -0.03362 0.03070 0.02158 41 42 43 44 45 V V V V V Eigenvalues -- 0.17443 0.17826 0.18009 0.18555 0.19296 1 1 C 1S -0.05106 -0.05495 0.11255 0.35590 0.02617 2 1PX -0.30828 0.34938 -0.21185 0.02350 -0.01553 3 1PY 0.13521 0.00912 -0.08944 -0.31187 -0.04005 4 1PZ 0.03824 -0.06330 0.03304 0.02250 0.04319 5 2 C 1S 0.03257 0.32831 -0.11777 -0.17296 -0.00605 6 1PX -0.08101 0.22488 -0.22792 -0.21952 -0.04709 7 1PY -0.30552 -0.13098 -0.05607 -0.07745 -0.08510 8 1PZ 0.03960 -0.01106 0.07082 0.04816 -0.08342 9 3 C 1S -0.07552 -0.29681 0.10332 -0.13053 -0.06453 10 1PX 0.05664 -0.27297 0.15651 -0.22770 -0.01104 11 1PY -0.27578 -0.13062 -0.10977 0.12847 -0.00920 12 1PZ 0.03706 0.01118 -0.09447 0.04506 0.03940 13 4 C 1S -0.00184 0.14185 0.02820 0.34224 0.03806 14 1PX 0.21943 -0.21332 0.31907 0.07897 -0.00778 15 1PY 0.04358 0.13448 0.00274 0.31527 0.03161 16 1PZ -0.04878 0.03962 -0.02136 -0.05081 -0.01369 17 5 C 1S 0.10795 0.14248 -0.12353 -0.17583 -0.01782 18 1PX 0.11834 -0.03682 0.22557 0.30317 0.01272 19 1PY 0.44992 0.18051 0.02224 0.09927 0.03724 20 1PZ -0.05699 -0.01734 -0.05040 -0.05526 -0.00013 21 6 C 1S -0.07628 -0.18735 0.04763 -0.18017 -0.03728 22 1PX -0.16231 0.22137 -0.03060 0.28401 0.00299 23 1PY 0.49742 0.12523 -0.00564 -0.13504 0.00059 24 1PZ -0.01970 -0.04405 0.01041 -0.03310 -0.01346 25 7 H 1S -0.08185 0.00240 0.01830 0.02245 0.03082 26 8 H 1S 0.08397 -0.00326 -0.00703 0.05326 0.00284 27 9 H 1S 0.08040 0.02362 -0.08555 -0.05746 0.02537 28 10 H 1S -0.00961 -0.12476 -0.00617 -0.05995 0.02451 29 11 C 1S 0.04704 0.07278 0.02236 -0.03719 0.03648 30 1PX -0.01524 -0.01554 0.00405 -0.00164 0.01105 31 1PY -0.10097 0.01877 0.21031 -0.08548 -0.00994 32 1PZ -0.12159 0.28034 0.42904 -0.12094 -0.02882 33 12 H 1S 0.07764 -0.34354 -0.42627 0.13570 -0.00072 34 13 C 1S -0.04371 -0.07938 -0.01547 -0.01226 0.06549 35 1PX 0.08234 -0.00354 0.00266 0.05200 0.15849 36 1PY -0.04929 -0.06955 0.05111 0.03384 0.18557 37 1PZ -0.03707 0.01586 -0.00305 -0.07809 0.57997 38 14 H 1S 0.03627 0.10230 -0.00620 -0.05958 0.44338 39 15 H 1S 0.08690 0.10568 -0.02496 0.03363 -0.56641 40 16 H 1S -0.20447 0.10468 0.40484 -0.10093 -0.04891 41 17 S 1S 0.00012 0.00723 0.00718 0.00268 -0.00363 42 1PX -0.00204 -0.00537 -0.02295 0.02220 -0.00910 43 1PY 0.02256 -0.00267 -0.00954 0.00715 -0.01402 44 1PZ 0.01773 -0.01732 -0.03499 0.01389 0.01721 45 1D 0 -0.00062 -0.00517 -0.01225 0.01054 -0.00147 46 1D+1 -0.04136 0.09256 0.18464 -0.14840 0.06214 47 1D-1 -0.06133 -0.03859 -0.04926 -0.02814 0.12709 48 1D+2 0.03119 -0.00142 0.01981 0.04198 -0.13003 49 1D-2 -0.05880 0.00460 0.01578 0.04628 0.01658 50 18 O 1S 0.00418 -0.00516 -0.00936 0.00258 0.00536 51 1PX -0.00724 0.02161 0.04642 -0.03903 0.01592 52 1PY -0.02153 -0.00939 -0.00695 -0.00595 0.02941 53 1PZ 0.00676 -0.01081 -0.01845 0.00315 0.01400 54 19 O 1S 0.01397 -0.00099 0.00848 0.01574 -0.00827 55 1PX 0.03245 0.00005 0.00391 0.02924 -0.01794 56 1PY 0.01510 0.00383 0.00036 0.01869 0.00811 57 1PZ -0.01659 -0.00162 -0.00584 -0.00999 -0.05401 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20222 0.20677 0.20926 0.21088 1 1 C 1S 0.30411 0.06468 0.10952 -0.27141 -0.07542 2 1PX 0.10407 -0.01483 0.05935 0.10443 -0.02059 3 1PY -0.07383 0.08513 -0.09054 -0.33397 -0.05998 4 1PZ -0.01329 0.00162 0.00060 0.01582 0.00899 5 2 C 1S -0.00563 -0.02191 -0.07097 0.09684 0.01372 6 1PX -0.15135 -0.03217 -0.11731 0.02932 0.03826 7 1PY -0.07242 0.05063 0.13278 0.11301 -0.03585 8 1PZ 0.03658 -0.02407 -0.00170 -0.01691 -0.00226 9 3 C 1S 0.00949 0.06803 0.04851 0.11845 0.00508 10 1PX 0.13115 -0.00153 0.11407 0.00878 -0.12606 11 1PY -0.09512 -0.01767 0.10964 -0.14827 -0.07099 12 1PZ -0.01252 0.01413 -0.02660 0.01300 0.04322 13 4 C 1S -0.25845 0.00154 -0.18353 -0.25826 0.06569 14 1PX -0.14623 -0.00008 -0.01464 0.14421 0.02386 15 1PY -0.13055 -0.06868 0.10959 0.22373 0.02550 16 1PZ 0.03840 0.00378 -0.00826 -0.04196 -0.01018 17 5 C 1S 0.45531 0.07124 0.06174 -0.05606 -0.04949 18 1PX -0.06885 0.04575 -0.02527 -0.05110 0.00857 19 1PY 0.05101 -0.06270 -0.03263 0.09660 0.03944 20 1PZ 0.00366 -0.00131 0.00698 -0.00077 -0.00356 21 6 C 1S -0.39711 0.05146 -0.17965 -0.15564 0.06728 22 1PX 0.10783 0.02488 -0.02503 -0.05953 0.05353 23 1PY 0.07285 0.01552 -0.10290 -0.00429 0.05584 24 1PZ -0.02123 -0.00773 0.01358 0.01022 -0.01411 25 7 H 1S -0.17558 -0.13729 -0.01518 0.48457 0.10694 26 8 H 1S 0.06515 -0.07341 0.24750 0.40288 -0.03719 27 9 H 1S -0.27978 -0.12268 -0.05173 0.12043 0.05278 28 10 H 1S 0.19784 -0.06463 0.20252 0.15942 -0.11925 29 11 C 1S -0.12940 -0.19653 0.12722 -0.09183 -0.36019 30 1PX 0.00410 -0.05990 0.12119 -0.10874 -0.02157 31 1PY 0.15881 0.15398 -0.15040 0.05743 0.13843 32 1PZ -0.04193 -0.01584 -0.02998 0.01894 -0.15057 33 12 H 1S 0.13976 0.15372 -0.06727 0.03881 0.36024 34 13 C 1S 0.10375 -0.36237 -0.26090 -0.04351 -0.09847 35 1PX -0.01185 0.03618 -0.02123 -0.05884 0.07289 36 1PY 0.14833 -0.24945 -0.14428 0.02051 -0.06889 37 1PZ -0.05277 0.18725 0.07681 0.00893 -0.04798 38 14 H 1S -0.15719 0.48119 0.27251 0.01149 0.05280 39 15 H 1S -0.12388 0.28338 0.22036 0.00693 0.11278 40 16 H 1S 0.18519 0.24649 -0.21207 0.09232 0.27036 41 17 S 1S -0.00289 -0.02070 0.01509 -0.01205 0.03712 42 1PX -0.00194 0.04263 -0.03363 0.01954 -0.02036 43 1PY -0.00575 0.00415 -0.01522 0.01460 0.00246 44 1PZ -0.00383 -0.00941 0.02730 -0.01590 0.04618 45 1D 0 0.00937 -0.01343 -0.01923 -0.00203 0.11648 46 1D+1 0.00236 -0.38087 0.41451 -0.23728 0.59551 47 1D-1 0.07892 -0.12803 -0.29061 0.06974 0.29533 48 1D+2 0.03574 0.12712 -0.03621 0.00802 -0.07758 49 1D-2 0.06713 0.18056 -0.33822 0.13915 -0.04938 50 18 O 1S -0.00114 -0.00040 0.00367 -0.00178 -0.00417 51 1PX -0.00064 -0.09333 0.09330 -0.05291 0.11279 52 1PY 0.02212 -0.02773 -0.06352 0.01267 0.06131 53 1PZ -0.00218 0.00766 -0.00204 0.00277 -0.03294 54 19 O 1S 0.00694 -0.00503 0.00173 -0.00834 -0.00184 55 1PX 0.00825 -0.01354 0.01164 -0.00011 0.05346 56 1PY 0.00379 0.00590 -0.03108 0.00089 0.11380 57 1PZ 0.00119 -0.02876 -0.02968 0.01193 -0.02259 51 52 53 54 55 V V V V V Eigenvalues -- 0.21696 0.22032 0.22254 0.22630 0.22876 1 1 C 1S 0.05710 0.22134 0.19282 -0.04464 -0.01995 2 1PX 0.00733 0.20003 -0.06722 0.04584 0.00344 3 1PY 0.06488 0.14191 0.11294 0.33108 -0.01209 4 1PZ -0.01098 -0.04714 -0.00009 -0.03829 0.00291 5 2 C 1S -0.03299 0.08562 0.01165 0.17379 -0.00893 6 1PX -0.02236 -0.01748 -0.10185 0.13445 0.01619 7 1PY 0.02000 -0.00233 -0.14112 -0.13559 0.02173 8 1PZ 0.01246 0.00325 0.03012 -0.01071 -0.01331 9 3 C 1S 0.01066 0.07256 -0.04651 -0.13588 0.02993 10 1PX 0.04877 0.04639 0.07598 -0.15381 0.00477 11 1PY 0.04077 -0.12979 -0.13917 -0.14761 0.01253 12 1PZ -0.01745 0.00466 -0.00083 0.04295 0.01492 13 4 C 1S -0.01510 0.01539 -0.33765 0.02246 -0.00376 14 1PX 0.01255 0.18879 -0.03401 0.04656 0.00559 15 1PY 0.02545 -0.10292 0.24135 0.33862 -0.01648 16 1PZ -0.00339 -0.02159 -0.01450 -0.03903 -0.00465 17 5 C 1S 0.01174 -0.34651 -0.07650 -0.09008 0.00459 18 1PX 0.06386 -0.25409 -0.23262 0.27804 -0.00351 19 1PY -0.04549 0.25065 -0.15938 -0.22674 0.00902 20 1PZ -0.00676 0.01985 0.05251 -0.02469 0.00114 21 6 C 1S -0.06365 -0.21770 0.28710 0.04839 -0.00416 22 1PX -0.10397 -0.01254 0.31059 -0.33237 -0.00333 23 1PY -0.07447 -0.24078 -0.02770 -0.20428 0.00920 24 1PZ 0.02513 0.02485 -0.04877 0.07286 -0.00085 25 7 H 1S -0.10449 -0.28695 -0.21127 -0.23817 0.02430 26 8 H 1S 0.04434 -0.09349 0.42883 0.26118 -0.00602 27 9 H 1S -0.07908 0.53282 0.13685 -0.23580 0.00334 28 10 H 1S 0.15993 0.24873 -0.42543 0.29465 0.00152 29 11 C 1S 0.23644 -0.06995 0.02295 -0.11267 0.06626 30 1PX -0.05106 -0.03910 -0.00173 -0.02963 -0.04613 31 1PY -0.10195 0.04078 0.01248 0.04844 -0.09766 32 1PZ 0.05325 -0.00049 0.00243 -0.03041 -0.06709 33 12 H 1S -0.19674 0.04384 -0.01665 0.08861 -0.00023 34 13 C 1S -0.17444 -0.02473 0.01036 0.07776 0.05090 35 1PX 0.08645 -0.02298 0.01786 -0.00044 -0.03434 36 1PY -0.08788 0.02486 0.03277 0.03150 -0.00822 37 1PZ -0.06073 -0.00439 -0.00400 -0.01037 0.04852 38 14 H 1S 0.09689 0.00489 -0.01151 -0.05909 0.00063 39 15 H 1S 0.17244 0.01309 -0.01941 -0.05311 -0.04601 40 16 H 1S -0.19954 0.07252 -0.02056 0.07871 -0.12347 41 17 S 1S 0.02439 -0.00223 -0.00122 -0.00188 -0.01074 42 1PX -0.01677 0.00306 -0.00229 0.00423 -0.00178 43 1PY 0.04590 0.00500 -0.00178 0.00529 0.02211 44 1PZ 0.02591 -0.00384 -0.00017 -0.00221 -0.00257 45 1D 0 0.12624 -0.00050 0.00635 -0.01221 -0.02828 46 1D+1 -0.01248 -0.00956 -0.01415 0.03405 0.36726 47 1D-1 0.74785 -0.01635 0.07141 -0.11128 -0.23838 48 1D+2 0.07257 -0.00060 0.07393 -0.08198 0.49348 49 1D-2 0.20001 0.03481 0.01667 0.05714 0.70697 50 18 O 1S -0.00225 -0.00105 0.00021 -0.00049 0.00033 51 1PX 0.00002 -0.00346 -0.00162 0.00313 0.06053 52 1PY 0.13159 -0.00287 0.01389 -0.01866 -0.04002 53 1PZ -0.01302 -0.00170 0.00102 -0.00142 -0.00141 54 19 O 1S -0.00386 -0.00051 0.00520 -0.00186 -0.01119 55 1PX 0.08834 0.00518 0.00563 -0.00964 -0.09872 56 1PY 0.15433 -0.00112 0.00498 -0.00405 0.00218 57 1PZ -0.02227 0.00166 -0.00913 0.01499 0.01531 56 57 V V Eigenvalues -- 0.23400 0.26677 1 1 C 1S -0.03330 0.00010 2 1PX 0.02103 -0.00006 3 1PY 0.02398 0.00062 4 1PZ -0.00311 0.00064 5 2 C 1S 0.03270 0.00312 6 1PX 0.03761 -0.00293 7 1PY 0.00765 0.00122 8 1PZ -0.01581 -0.00303 9 3 C 1S 0.01723 -0.00380 10 1PX -0.06935 0.01396 11 1PY -0.02272 0.00178 12 1PZ 0.01085 0.00316 13 4 C 1S 0.03092 -0.00365 14 1PX 0.01932 -0.00164 15 1PY 0.02768 -0.00315 16 1PZ -0.00533 -0.00050 17 5 C 1S -0.02201 0.00197 18 1PX 0.03743 -0.00218 19 1PY -0.00226 -0.00081 20 1PZ -0.00603 0.00064 21 6 C 1S -0.00551 0.00033 22 1PX -0.04519 0.00062 23 1PY -0.01721 0.00057 24 1PZ 0.00827 -0.00026 25 7 H 1S 0.00401 0.00032 26 8 H 1S -0.00127 0.00150 27 9 H 1S -0.01113 -0.00023 28 10 H 1S 0.04137 -0.00073 29 11 C 1S -0.12674 0.05768 30 1PX 0.03520 -0.04082 31 1PY -0.06247 0.03143 32 1PZ 0.05631 -0.02493 33 12 H 1S 0.02448 -0.01018 34 13 C 1S 0.07600 0.02284 35 1PX -0.05767 -0.02418 36 1PY 0.02116 0.00300 37 1PZ 0.08234 0.02710 38 14 H 1S 0.00338 -0.00011 39 15 H 1S -0.07597 -0.01541 40 16 H 1S 0.05114 -0.01760 41 17 S 1S -0.01082 0.06505 42 1PX 0.03920 -0.05888 43 1PY -0.13726 -0.01565 44 1PZ -0.02920 -0.24630 45 1D 0 0.02943 0.86991 46 1D+1 -0.04923 -0.04346 47 1D-1 0.17035 -0.13919 48 1D+2 0.78692 -0.02386 49 1D-2 -0.46750 0.00943 50 18 O 1S -0.00470 -0.13140 51 1PX -0.00881 -0.00694 52 1PY 0.05434 0.00775 53 1PZ -0.00669 -0.34269 54 19 O 1S 0.02138 0.01630 55 1PX -0.09398 -0.03484 56 1PY -0.14614 -0.07580 57 1PZ -0.07803 -0.03603 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10518 2 1PX 0.00880 0.97016 3 1PY 0.06901 0.00077 1.06470 4 1PZ -0.00663 0.00539 -0.00519 1.00211 5 2 C 1S 0.29550 -0.44176 -0.20883 0.09385 1.10259 6 1PX 0.43054 -0.47067 -0.26960 0.20505 -0.02061 7 1PY 0.19535 -0.26768 -0.01937 0.10845 0.01067 8 1PZ -0.08942 0.20849 0.10773 0.60149 0.00638 9 3 C 1S -0.00606 0.01312 0.01589 -0.00409 0.30997 10 1PX 0.00155 -0.00231 -0.01815 0.00393 0.01868 11 1PY -0.00282 0.01256 0.01233 -0.00451 0.49013 12 1PZ 0.00023 0.00125 0.00313 0.01026 -0.04502 13 4 C 1S -0.02403 -0.00061 0.01665 -0.00105 -0.00768 14 1PX -0.00325 -0.03126 -0.00178 -0.04984 0.01344 15 1PY -0.01707 -0.00186 0.00641 -0.02912 -0.01899 16 1PZ 0.00118 -0.04738 -0.03133 -0.31928 0.00050 17 5 C 1S 0.00137 -0.00003 0.01074 -0.00096 -0.02365 18 1PX 0.00812 0.00805 0.00897 -0.00168 0.01051 19 1PY -0.00560 -0.02088 0.01707 0.00140 -0.01113 20 1PZ -0.00117 0.00082 -0.00250 0.00423 -0.00198 21 6 C 1S 0.29323 0.39589 -0.28790 -0.03733 -0.00106 22 1PX -0.41130 -0.37884 0.35574 0.13981 0.01663 23 1PY 0.27438 0.35777 -0.13495 0.01758 -0.00092 24 1PZ 0.04273 0.13926 0.01848 0.65856 -0.00385 25 7 H 1S 0.56903 0.05608 0.79305 -0.08474 -0.01542 26 8 H 1S 0.01019 -0.00152 -0.00538 0.00072 0.04511 27 9 H 1S 0.04378 0.05035 -0.03776 -0.00426 0.00667 28 10 H 1S -0.01949 -0.01196 0.01439 0.00009 0.04617 29 11 C 1S 0.01963 -0.02687 -0.01568 0.00705 -0.00864 30 1PX 0.03538 -0.05025 -0.02580 0.00499 -0.02298 31 1PY 0.01955 -0.02522 -0.01244 0.00841 -0.01980 32 1PZ -0.00660 0.00783 0.00448 -0.01165 0.00265 33 12 H 1S -0.00006 -0.00074 -0.00043 -0.00412 0.01262 34 13 C 1S -0.02938 0.02728 -0.00729 0.00025 0.24825 35 1PX -0.00446 -0.00687 0.00858 -0.01357 0.35909 36 1PY 0.01101 -0.03347 -0.00553 -0.00284 -0.33008 37 1PZ -0.00630 0.00344 -0.00554 -0.03565 -0.00658 38 14 H 1S 0.00303 0.00292 0.00327 0.06015 -0.01423 39 15 H 1S -0.00582 -0.00564 -0.00120 -0.04892 -0.01032 40 16 H 1S -0.00368 0.00530 0.00304 0.00113 0.03098 41 17 S 1S 0.00974 -0.01313 -0.00546 -0.00270 -0.00619 42 1PX 0.00154 -0.00332 -0.00451 0.00012 -0.03021 43 1PY -0.00398 0.00396 -0.00207 -0.00606 -0.00716 44 1PZ 0.00080 -0.00045 -0.00124 0.00105 -0.01019 45 1D 0 -0.00224 0.00315 0.00082 0.00191 -0.00386 46 1D+1 -0.00068 0.00045 -0.00056 -0.00006 -0.01143 47 1D-1 -0.00245 0.00256 -0.00044 -0.00070 -0.00693 48 1D+2 0.00382 -0.00490 -0.00171 0.00079 -0.00173 49 1D-2 0.00296 -0.00404 -0.00094 -0.00087 -0.00551 50 18 O 1S -0.00082 0.00128 0.00023 0.00078 -0.00218 51 1PX 0.00093 0.00005 0.00111 0.00353 0.01005 52 1PY 0.00458 -0.00483 -0.00021 0.00317 0.00180 53 1PZ -0.00476 0.00713 0.00268 0.00430 -0.00043 54 19 O 1S 0.01040 -0.01409 -0.00080 0.00161 0.01817 55 1PX 0.04429 -0.05229 -0.01573 -0.00190 -0.05667 56 1PY 0.00481 -0.00750 0.00023 -0.00329 0.04590 57 1PZ -0.01659 0.02009 0.00273 0.00023 -0.00958 6 7 8 9 10 6 1PX 0.97857 7 1PY 0.00240 0.98098 8 1PZ 0.00695 0.00364 1.03072 9 3 C 1S -0.05258 -0.48878 0.05181 1.07825 10 1PX 0.12646 -0.02351 0.09266 0.00791 0.91971 11 1PY -0.06415 -0.60528 0.13001 0.00279 -0.02068 12 1PZ 0.09211 0.12305 0.63802 -0.00270 0.00908 13 4 C 1S -0.00047 0.01074 -0.00149 0.29614 0.39554 14 1PX 0.00241 -0.02119 0.00521 -0.40961 -0.37686 15 1PY 0.01854 0.01934 -0.00334 0.28454 0.35197 16 1PZ -0.00026 0.00328 0.01546 0.03913 0.13779 17 5 C 1S -0.01494 0.00673 0.00172 -0.00307 -0.00049 18 1PX -0.00855 -0.01716 -0.05106 0.01933 0.00661 19 1PY -0.02185 -0.01418 -0.02435 -0.00131 0.00601 20 1PZ -0.04914 -0.02833 -0.31811 -0.00307 -0.00241 21 6 C 1S -0.00383 -0.00014 0.00053 -0.02453 -0.01471 22 1PX 0.01363 0.01912 -0.00738 0.01368 -0.00506 23 1PY -0.00968 0.00505 -0.00128 0.00905 0.00971 24 1PZ -0.00437 -0.00569 -0.02086 -0.00180 -0.05542 25 7 H 1S -0.02654 -0.00391 0.00414 0.04591 0.00001 26 8 H 1S -0.00757 -0.05908 0.00711 -0.01364 -0.02479 27 9 H 1S 0.00643 -0.00200 -0.00076 0.04715 0.05028 28 10 H 1S 0.05610 0.02640 -0.01180 0.00695 0.00754 29 11 C 1S 0.00095 0.02371 -0.00176 0.24644 -0.38271 30 1PX 0.01811 0.02532 -0.01300 0.42025 -0.48400 31 1PY -0.01294 0.04035 -0.00732 0.23578 -0.32819 32 1PZ -0.00555 -0.01489 -0.04617 -0.10627 0.15968 33 12 H 1S -0.01193 -0.02213 -0.06669 0.00976 -0.00551 34 13 C 1S -0.35397 0.25431 0.02748 -0.00337 0.00251 35 1PX -0.36026 0.35429 0.04344 -0.02474 0.00854 36 1PY 0.41792 -0.21839 -0.02489 0.01151 0.01405 37 1PZ 0.01501 -0.00646 0.13419 0.00384 -0.00942 38 14 H 1S 0.01700 -0.01583 -0.03479 0.01934 0.01184 39 15 H 1S 0.02192 -0.00274 0.02553 0.02397 -0.00279 40 16 H 1S 0.00480 -0.04178 0.04571 0.00808 -0.01194 41 17 S 1S 0.00336 0.00047 0.00167 0.01516 -0.01948 42 1PX 0.02375 0.00704 0.02434 -0.00202 0.00142 43 1PY 0.00268 -0.02407 -0.01045 0.01767 -0.03228 44 1PZ 0.00716 -0.01009 -0.00329 0.00274 0.00295 45 1D 0 0.00390 -0.00732 -0.00805 -0.00406 0.01109 46 1D+1 0.01082 0.00067 0.00458 -0.00719 0.01066 47 1D-1 0.00733 -0.01005 0.00039 0.00905 -0.01106 48 1D+2 -0.00042 0.00377 -0.00621 0.01545 -0.03087 49 1D-2 0.00850 -0.01275 -0.00681 0.00577 -0.00585 50 18 O 1S 0.00121 -0.00228 -0.00040 -0.00166 0.00264 51 1PX -0.01175 -0.00439 -0.01113 -0.01113 0.01038 52 1PY -0.00085 0.00719 0.00708 -0.01523 0.01607 53 1PZ -0.00084 -0.00486 -0.00508 -0.01159 0.01613 54 19 O 1S -0.01294 0.02640 -0.00272 -0.01313 0.00982 55 1PX 0.06315 -0.04677 -0.01209 -0.02069 0.00407 56 1PY -0.04075 0.04395 -0.00148 0.01697 -0.02426 57 1PZ 0.00029 -0.01457 -0.01433 0.02487 -0.01953 11 12 13 14 15 11 1PY 0.93783 12 1PZ 0.00277 0.96115 13 4 C 1S -0.27040 -0.04010 1.10919 14 1PX 0.35598 0.13521 -0.00644 0.98327 15 1PY -0.13048 0.01209 -0.06577 0.00942 1.07183 16 1PZ 0.01379 0.61949 0.00803 0.00798 -0.00454 17 5 C 1S 0.00234 -0.00013 0.29333 0.43186 0.21594 18 1PX -0.02252 0.00100 -0.44495 -0.46903 -0.27050 19 1PY 0.00556 -0.00108 -0.19895 -0.27172 -0.02436 20 1PZ 0.00520 -0.00227 0.09113 0.21371 0.10767 21 6 C 1S -0.00434 0.00269 0.00153 -0.00266 -0.01091 22 1PX 0.00599 -0.05324 0.00853 0.01084 -0.00858 23 1PY -0.01919 -0.03001 0.00536 0.02202 0.01705 24 1PZ -0.03023 -0.31550 -0.00174 -0.00650 -0.00157 25 7 H 1S 0.05892 -0.00541 0.00917 0.00062 0.00457 26 8 H 1S 0.00255 0.00285 0.56862 -0.05656 -0.79314 27 9 H 1S -0.03649 -0.00503 -0.01923 -0.01631 -0.01169 28 10 H 1S 0.00274 -0.00137 0.04355 0.05524 0.02839 29 11 C 1S -0.18687 0.07770 -0.02081 0.01811 0.00775 30 1PX -0.30217 0.14728 -0.02913 0.02547 -0.02229 31 1PY -0.07294 0.07179 0.01109 0.01108 -0.00487 32 1PZ 0.07727 0.11349 0.00854 -0.01574 -0.00469 33 12 H 1S -0.00536 0.04291 0.00517 -0.01700 0.00051 34 13 C 1S -0.00898 0.00486 0.01962 -0.02510 0.01985 35 1PX -0.03917 -0.01330 0.03182 -0.03991 0.03202 36 1PY 0.02069 -0.01333 -0.02492 0.03107 -0.02147 37 1PZ 0.00293 -0.03916 -0.00183 0.00079 -0.00285 38 14 H 1S 0.03128 0.06340 -0.00453 0.00639 -0.00400 39 15 H 1S 0.03341 -0.06044 -0.00424 0.00460 -0.00468 40 16 H 1S -0.01909 -0.02134 -0.01318 0.01587 -0.01009 41 17 S 1S -0.01883 0.00776 0.00609 -0.00698 0.00245 42 1PX 0.01843 -0.01753 0.03753 -0.03380 0.02167 43 1PY 0.00426 -0.00617 -0.01920 0.02324 -0.01550 44 1PZ 0.00200 0.00751 0.00312 -0.00513 -0.00097 45 1D 0 0.00589 0.00382 -0.00120 -0.00048 -0.00192 46 1D+1 0.00794 -0.00306 0.00947 -0.00902 0.00481 47 1D-1 -0.00051 0.00217 -0.00685 0.00796 -0.00433 48 1D+2 -0.01067 0.00218 -0.00122 0.00421 -0.00241 49 1D-2 -0.00409 0.00473 -0.00782 0.00704 -0.00520 50 18 O 1S 0.00299 0.00100 0.00082 -0.00122 0.00015 51 1PX -0.00141 0.00635 -0.01047 0.00914 -0.00537 52 1PY 0.00017 -0.00483 0.00819 -0.00957 0.00791 53 1PZ 0.01270 0.00315 -0.00100 0.00017 -0.00053 54 19 O 1S -0.00718 -0.00193 0.00494 -0.00632 0.00599 55 1PX -0.02011 -0.00477 -0.00279 0.00310 -0.00021 56 1PY -0.01677 0.00097 0.00557 -0.00466 0.00141 57 1PZ 0.00716 0.01127 -0.00592 0.00772 -0.00686 16 17 18 19 20 16 1PZ 1.03692 17 5 C 1S -0.09034 1.10460 18 1PX 0.21390 0.05970 1.02899 19 1PY 0.10847 -0.03781 -0.04272 1.00156 20 1PZ 0.63807 -0.00568 -0.00305 0.00520 0.98389 21 6 C 1S 0.00138 0.28859 0.02877 0.48794 -0.04879 22 1PX -0.00330 -0.04207 0.11131 -0.04093 0.09151 23 1PY -0.00525 -0.48678 -0.05004 -0.63157 0.12492 24 1PZ -0.01032 0.05179 0.09274 0.12332 0.62243 25 7 H 1S -0.00019 0.04454 0.00225 0.06345 -0.00579 26 8 H 1S 0.07998 -0.01531 0.01482 0.00350 -0.00337 27 9 H 1S 0.00330 0.57122 0.65102 -0.45785 -0.06593 28 10 H 1S -0.01171 -0.01813 0.00158 -0.01974 0.00101 29 11 C 1S -0.00396 0.02425 -0.03422 -0.01348 0.00761 30 1PX -0.00684 0.03341 -0.04502 -0.02166 0.00735 31 1PY -0.00798 0.01298 -0.02206 -0.00811 0.00073 32 1PZ -0.04029 -0.00967 0.01174 0.00466 -0.01461 33 12 H 1S -0.06250 0.00131 -0.00256 -0.00097 -0.00311 34 13 C 1S 0.00061 0.00428 -0.00263 -0.00090 -0.00227 35 1PX 0.00752 0.00568 0.00037 0.00207 0.00944 36 1PY -0.00089 -0.00755 0.00450 -0.00066 0.00565 37 1PZ -0.00907 0.00007 0.00400 0.00211 0.02648 38 14 H 1S 0.00292 -0.00135 -0.00612 -0.00416 -0.04192 39 15 H 1S -0.00340 -0.00170 0.00755 0.00354 0.03484 40 16 H 1S 0.03348 0.00468 -0.00645 -0.00106 0.00319 41 17 S 1S 0.00509 0.00057 -0.00014 -0.00104 0.00181 42 1PX 0.03541 -0.00762 0.01189 0.00389 0.00109 43 1PY -0.01930 0.00354 -0.00667 -0.00152 0.00632 44 1PZ -0.00736 -0.00091 0.00107 -0.00010 -0.00222 45 1D 0 -0.00700 -0.00069 0.00064 0.00007 -0.00295 46 1D+1 0.00536 -0.00252 0.00360 0.00129 -0.00019 47 1D-1 -0.00253 0.00127 -0.00229 -0.00086 0.00063 48 1D+2 -0.00259 0.00178 -0.00332 -0.00091 0.00105 49 1D-2 -0.00686 0.00115 -0.00182 -0.00092 0.00027 50 18 O 1S -0.00171 -0.00038 0.00040 0.00013 -0.00087 51 1PX -0.00990 0.00179 -0.00333 -0.00120 -0.00387 52 1PY 0.01035 -0.00175 0.00313 0.00091 -0.00122 53 1PZ -0.00545 -0.00091 0.00058 0.00045 -0.00462 54 19 O 1S 0.00425 -0.00038 0.00110 0.00035 -0.00008 55 1PX -0.00425 -0.00163 0.00076 -0.00099 0.00590 56 1PY 0.00272 0.00190 -0.00149 -0.00006 0.00275 57 1PZ -0.00339 0.00146 -0.00326 -0.00120 -0.00467 21 22 23 24 25 21 6 C 1S 1.10439 22 1PX 0.06463 1.04548 23 1PY 0.02735 0.03539 0.99289 24 1PZ -0.01239 -0.00786 -0.00407 1.01526 25 7 H 1S -0.01604 0.01554 -0.00818 -0.00267 0.85236 26 8 H 1S 0.04434 -0.00655 -0.06318 0.00690 0.00935 27 9 H 1S -0.01865 0.00378 0.02095 -0.00327 -0.01322 28 10 H 1S 0.57158 0.70795 0.33728 -0.14686 -0.01330 29 11 C 1S 0.00461 -0.00292 0.00175 0.00013 -0.00883 30 1PX 0.00648 0.00005 -0.00173 0.00462 -0.01193 31 1PY 0.00650 -0.00296 0.00009 0.00457 -0.01013 32 1PZ -0.00219 0.00654 0.00191 0.03069 0.00374 33 12 H 1S -0.00083 0.00799 0.00442 0.04347 0.00182 34 13 C 1S 0.02606 -0.03455 0.02122 0.00531 -0.01433 35 1PX 0.02559 -0.03030 0.02190 -0.00250 -0.00702 36 1PY -0.02380 0.03304 -0.02111 -0.00806 0.01976 37 1PZ 0.00099 -0.00405 -0.00017 -0.01017 -0.00288 38 14 H 1S -0.00030 0.00106 -0.00087 0.00257 0.00918 39 15 H 1S 0.00177 -0.00272 0.00027 -0.00170 0.01410 40 16 H 1S -0.00080 -0.00297 -0.00362 -0.02540 0.00589 41 17 S 1S -0.00100 0.00168 -0.00121 -0.00178 -0.00046 42 1PX -0.00160 -0.00225 -0.00154 -0.02178 -0.00289 43 1PY 0.00128 0.00005 0.00016 0.01000 0.00040 44 1PZ -0.00065 0.00126 -0.00024 0.00494 0.00033 45 1D 0 -0.00022 0.00079 0.00028 0.00485 0.00038 46 1D+1 -0.00064 -0.00008 -0.00038 -0.00364 -0.00053 47 1D-1 0.00026 -0.00020 -0.00019 0.00091 0.00003 48 1D+2 0.00032 0.00072 -0.00030 0.00213 -0.00076 49 1D-2 -0.00107 0.00251 -0.00104 0.00367 0.00144 50 18 O 1S -0.00006 0.00004 0.00009 0.00103 0.00008 51 1PX 0.00017 0.00109 0.00058 0.00775 0.00120 52 1PY -0.00130 0.00049 -0.00064 -0.00671 0.00021 53 1PZ 0.00018 -0.00020 0.00077 0.00396 0.00053 54 19 O 1S -0.00059 0.00153 0.00005 -0.00202 0.00120 55 1PX -0.01179 0.01750 -0.00959 0.00148 0.00808 56 1PY 0.00319 -0.00313 0.00243 -0.00055 -0.00254 57 1PZ 0.00301 -0.00372 0.00196 0.00622 -0.00245 26 27 28 29 30 26 8 H 1S 0.84793 27 9 H 1S -0.01354 0.85440 28 10 H 1S -0.01237 -0.01248 0.85082 29 11 C 1S -0.01375 -0.00736 0.00541 1.13369 30 1PX -0.01280 -0.01275 0.00953 -0.06714 1.11264 31 1PY -0.01279 -0.00524 0.00346 0.00227 -0.04427 32 1PZ 0.00642 0.00330 -0.00205 -0.00382 0.01382 33 12 H 1S 0.00441 0.00068 0.00064 0.50519 -0.06077 34 13 C 1S -0.00689 0.00597 -0.00904 -0.02252 0.01161 35 1PX -0.01209 0.00786 -0.00630 0.01145 -0.04214 36 1PY 0.00939 -0.00585 0.01010 0.02421 -0.01130 37 1PZ 0.00088 -0.00016 -0.00117 -0.00886 0.01552 38 14 H 1S 0.00384 -0.00038 0.00098 -0.00218 0.00606 39 15 H 1S 0.00541 0.00015 -0.00093 0.00374 0.00063 40 16 H 1S 0.01897 -0.00333 0.00044 0.50647 -0.02667 41 17 S 1S -0.00052 0.00036 0.00206 0.07587 -0.15525 42 1PX 0.00652 0.00735 -0.00008 0.36014 -0.48461 43 1PY 0.00042 -0.00484 -0.00036 -0.18640 0.29813 44 1PZ 0.00149 0.00051 0.00011 0.05366 -0.08162 45 1D 0 0.00088 0.00012 -0.00043 -0.03137 0.04511 46 1D+1 0.00197 0.00190 -0.00022 0.07742 -0.12243 47 1D-1 -0.00018 -0.00145 -0.00015 -0.04430 0.07762 48 1D+2 -0.00070 -0.00140 0.00085 0.01792 -0.00275 49 1D-2 -0.00066 -0.00151 0.00100 -0.07720 0.11953 50 18 O 1S 0.00042 0.00024 -0.00020 0.00684 -0.00936 51 1PX -0.00215 -0.00205 0.00018 -0.12088 0.16782 52 1PY -0.00034 0.00216 0.00073 0.06291 -0.08502 53 1PZ 0.00092 0.00027 -0.00113 -0.01777 0.04114 54 19 O 1S -0.00188 0.00114 0.00160 0.01049 -0.02182 55 1PX -0.00241 -0.00193 0.00945 -0.03696 0.05328 56 1PY -0.00134 0.00044 -0.00001 0.04538 -0.06968 57 1PZ 0.00196 -0.00137 -0.00283 -0.01871 0.02060 31 32 33 34 35 31 1PY 1.16923 32 1PZ 0.02045 1.19142 33 12 H 1S -0.11918 0.81398 0.80516 34 13 C 1S -0.02271 0.01303 0.00295 1.09746 35 1PX 0.00737 -0.01432 -0.00200 0.05992 0.82933 36 1PY 0.02059 -0.01574 -0.00262 0.09349 -0.06074 37 1PZ -0.00916 0.00914 0.00714 -0.04503 0.09505 38 14 H 1S -0.00328 -0.00564 -0.00913 0.52934 -0.18364 39 15 H 1S -0.00275 0.00179 0.00902 0.52295 0.14188 40 16 H 1S -0.72988 -0.39179 0.04162 0.00513 0.00388 41 17 S 1S 0.11646 -0.07023 -0.01018 0.05135 -0.08970 42 1PX 0.41037 -0.20452 0.00055 -0.00310 0.04381 43 1PY -0.10535 0.11051 -0.00584 0.02521 0.04050 44 1PZ 0.05821 0.08077 0.06225 0.01636 -0.00191 45 1D 0 -0.02748 0.07311 0.04204 -0.01105 0.02767 46 1D+1 0.09638 -0.00808 0.01995 -0.00564 0.02094 47 1D-1 -0.04337 -0.00298 -0.01710 -0.00651 0.04138 48 1D+2 0.06291 -0.01108 -0.00761 0.00610 -0.02306 49 1D-2 -0.06785 0.04945 0.00396 0.01563 -0.02290 50 18 O 1S 0.00576 0.02212 0.02155 -0.00556 0.01222 51 1PX -0.13208 0.06587 0.01856 -0.00426 -0.01900 52 1PY 0.02719 -0.03757 -0.01110 0.00125 -0.04752 53 1PZ -0.03525 0.06026 0.05570 -0.02789 0.04885 54 19 O 1S -0.00271 -0.01527 -0.00200 0.08066 -0.25135 55 1PX -0.02403 0.01655 -0.00415 0.34204 -0.50372 56 1PY 0.07181 -0.01599 0.00102 0.11989 -0.26636 57 1PZ 0.01138 -0.00393 -0.01693 -0.14171 0.30804 36 37 38 39 40 36 1PY 0.99120 37 1PZ 0.05462 1.10142 38 14 H 1S 0.27491 -0.75204 0.85291 39 15 H 1S 0.60287 0.54134 0.00184 0.84478 40 16 H 1S -0.00005 -0.00095 0.00846 0.00518 0.80713 41 17 S 1S -0.04453 0.04576 0.00016 0.01623 0.00572 42 1PX 0.02805 -0.01203 0.00841 0.04204 -0.01586 43 1PY 0.04694 0.02152 -0.00662 0.09957 -0.04682 44 1PZ 0.01061 0.00480 0.02278 0.01400 -0.02602 45 1D 0 0.01974 -0.01498 0.02037 -0.00223 -0.02170 46 1D+1 0.01575 -0.00601 0.00304 0.01036 -0.01959 47 1D-1 0.03252 -0.01054 0.00562 0.02602 0.00967 48 1D+2 -0.01712 0.00567 0.00577 -0.01637 -0.02862 49 1D-2 -0.02035 0.00628 0.00325 0.00252 -0.00696 50 18 O 1S 0.00627 -0.00412 0.00848 0.00254 -0.00443 51 1PX -0.01525 0.00421 0.00162 -0.00945 0.00412 52 1PY -0.04199 0.01050 0.01406 -0.03479 0.02749 53 1PZ 0.02351 -0.02266 0.01569 -0.00402 -0.00916 54 19 O 1S -0.13891 0.09705 0.01894 -0.01384 0.01610 55 1PX -0.38289 0.26250 0.01649 -0.01206 0.00497 56 1PY -0.00551 0.10843 -0.02765 0.00912 -0.05053 57 1PZ 0.17032 -0.01856 0.08304 -0.00732 -0.01044 41 42 43 44 45 41 17 S 1S 1.83090 42 1PX -0.27540 1.04371 43 1PY -0.09190 0.02050 0.76782 44 1PZ 0.20129 -0.13796 -0.05227 0.78723 45 1D 0 -0.04030 0.00769 0.00868 -0.19064 0.08239 46 1D+1 -0.08212 0.07449 0.00592 -0.03954 0.00677 47 1D-1 -0.02728 0.00395 0.00061 0.00296 0.00659 48 1D+2 0.02009 -0.01469 -0.07187 0.00868 0.00487 49 1D-2 0.01679 -0.06472 0.06997 0.01392 0.00540 50 18 O 1S 0.08300 -0.00485 0.01676 -0.35347 0.07078 51 1PX 0.10406 0.39031 0.02105 0.01273 0.02371 52 1PY 0.02309 0.01869 0.51856 0.08163 -0.02439 53 1PZ 0.24473 0.11136 0.10617 -0.78888 0.26688 54 19 O 1S 0.00017 0.08906 0.23199 0.08642 0.01796 55 1PX -0.06515 0.10853 -0.16169 -0.01407 0.04464 56 1PY -0.15041 -0.31259 -0.50593 -0.21265 -0.01920 57 1PZ -0.07040 -0.15036 -0.37343 0.14724 0.16110 46 47 48 49 50 46 1D+1 0.10892 47 1D-1 0.00579 0.10138 48 1D+2 -0.00227 -0.02912 0.02251 49 1D-2 -0.01997 0.03985 -0.01356 0.03921 50 18 O 1S 0.00858 -0.00128 -0.00080 0.00074 1.88525 51 1PX -0.37672 -0.00067 -0.00600 0.05144 -0.00967 52 1PY -0.00520 -0.35524 0.06328 -0.09228 0.01224 53 1PZ 0.06265 -0.00884 0.00166 -0.00815 -0.27201 54 19 O 1S 0.02477 0.06181 -0.03642 0.00086 0.02025 55 1PX 0.03097 -0.02270 0.07241 0.07277 0.00659 56 1PY -0.10493 -0.20670 0.08583 -0.13324 -0.02958 57 1PZ -0.01754 -0.03729 0.10804 -0.03977 0.04525 51 52 53 54 55 51 1PX 1.77382 52 1PY -0.01689 1.70566 53 1PZ -0.06586 -0.00198 1.32685 54 19 O 1S -0.03594 -0.10269 0.03023 1.86810 55 1PX -0.03779 0.03076 0.03254 -0.15686 1.47860 56 1PY 0.11418 0.16934 0.01486 0.07013 -0.21900 57 1PZ 0.07116 0.15754 0.12694 0.16250 0.17507 56 57 56 1PY 1.52043 57 1PZ -0.11326 1.70515 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10518 2 1PX 0.00000 0.97016 3 1PY 0.00000 0.00000 1.06470 4 1PZ 0.00000 0.00000 0.00000 1.00211 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10259 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97857 7 1PY 0.00000 0.98098 8 1PZ 0.00000 0.00000 1.03072 9 3 C 1S 0.00000 0.00000 0.00000 1.07825 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91971 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93783 12 1PZ 0.00000 0.96115 13 4 C 1S 0.00000 0.00000 1.10919 14 1PX 0.00000 0.00000 0.00000 0.98327 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07183 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.03692 17 5 C 1S 0.00000 1.10460 18 1PX 0.00000 0.00000 1.02899 19 1PY 0.00000 0.00000 0.00000 1.00156 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98389 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10439 22 1PX 0.00000 1.04548 23 1PY 0.00000 0.00000 0.99289 24 1PZ 0.00000 0.00000 0.00000 1.01526 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85236 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84793 27 9 H 1S 0.00000 0.85440 28 10 H 1S 0.00000 0.00000 0.85082 29 11 C 1S 0.00000 0.00000 0.00000 1.13369 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11264 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.16923 32 1PZ 0.00000 1.19142 33 12 H 1S 0.00000 0.00000 0.80516 34 13 C 1S 0.00000 0.00000 0.00000 1.09746 35 1PX 0.00000 0.00000 0.00000 0.00000 0.82933 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PY 0.99120 37 1PZ 0.00000 1.10142 38 14 H 1S 0.00000 0.00000 0.85291 39 15 H 1S 0.00000 0.00000 0.00000 0.84478 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.80713 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.83090 42 1PX 0.00000 1.04371 43 1PY 0.00000 0.00000 0.76782 44 1PZ 0.00000 0.00000 0.00000 0.78723 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.08239 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.10892 47 1D-1 0.00000 0.10138 48 1D+2 0.00000 0.00000 0.02251 49 1D-2 0.00000 0.00000 0.00000 0.03921 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88525 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.77382 52 1PY 0.00000 1.70566 53 1PZ 0.00000 0.00000 1.32685 54 19 O 1S 0.00000 0.00000 0.00000 1.86810 55 1PX 0.00000 0.00000 0.00000 0.00000 1.47860 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.52043 57 1PZ 0.00000 1.70515 Gross orbital populations: 1 1 1 C 1S 1.10518 2 1PX 0.97016 3 1PY 1.06470 4 1PZ 1.00211 5 2 C 1S 1.10259 6 1PX 0.97857 7 1PY 0.98098 8 1PZ 1.03072 9 3 C 1S 1.07825 10 1PX 0.91971 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10919 14 1PX 0.98327 15 1PY 1.07183 16 1PZ 1.03692 17 5 C 1S 1.10460 18 1PX 1.02899 19 1PY 1.00156 20 1PZ 0.98389 21 6 C 1S 1.10439 22 1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.85236 26 8 H 1S 0.84793 27 9 H 1S 0.85440 28 10 H 1S 0.85082 29 11 C 1S 1.13369 30 1PX 1.11264 31 1PY 1.16923 32 1PZ 1.19142 33 12 H 1S 0.80516 34 13 C 1S 1.09746 35 1PX 0.82933 36 1PY 0.99120 37 1PZ 1.10142 38 14 H 1S 0.85291 39 15 H 1S 0.84478 40 16 H 1S 0.80713 41 17 S 1S 1.83090 42 1PX 1.04371 43 1PY 0.76782 44 1PZ 0.78723 45 1D 0 0.08239 46 1D+1 0.10892 47 1D-1 0.10138 48 1D+2 0.02251 49 1D-2 0.03921 50 18 O 1S 1.88525 51 1PX 1.77382 52 1PY 1.70566 53 1PZ 1.32685 54 19 O 1S 1.86810 55 1PX 1.47860 56 1PY 1.52043 57 1PZ 1.70515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142143 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092862 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896941 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119043 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.852360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847929 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854401 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850820 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606975 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805156 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.019408 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852906 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844783 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807130 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784066 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.691583 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572271 Mulliken charges: 1 1 C -0.142143 2 C -0.092862 3 C 0.103059 4 C -0.201210 5 C -0.119043 6 C -0.158012 7 H 0.147640 8 H 0.152071 9 H 0.145599 10 H 0.149180 11 C -0.606975 12 H 0.194844 13 C -0.019408 14 H 0.147094 15 H 0.155217 16 H 0.192870 17 S 1.215934 18 O -0.691583 19 O -0.572271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005497 2 C -0.092862 3 C 0.103059 4 C -0.049139 5 C 0.026557 6 C -0.008832 11 C -0.219262 13 C 0.282903 17 S 1.215934 18 O -0.691583 19 O -0.572271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4411 Y= -0.9220 Z= 2.6679 Tot= 3.1693 N-N= 3.431247035098D+02 E-N=-6.145800175320D+02 KE=-3.440790452294D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164594 -0.938740 2 O -1.103574 -1.088987 3 O -1.065837 -0.917325 4 O -1.003179 -0.996252 5 O -0.980803 -0.942777 6 O -0.920413 -0.884445 7 O -0.861082 -0.837752 8 O -0.810165 -0.726938 9 O -0.785180 -0.775397 10 O -0.706023 -0.673631 11 O -0.649438 -0.581838 12 O -0.616404 -0.549624 13 O -0.590192 -0.545501 14 O -0.587722 -0.554599 15 O -0.572377 -0.572020 16 O -0.545483 -0.494905 17 O -0.535332 -0.463287 18 O -0.526533 -0.505386 19 O -0.515140 -0.451776 20 O -0.487802 -0.437005 21 O -0.474610 -0.430522 22 O -0.468027 -0.415008 23 O -0.450889 -0.407749 24 O -0.445692 -0.378204 25 O -0.409662 -0.292057 26 O -0.396682 -0.290070 27 O -0.359020 -0.392919 28 O -0.348017 -0.387007 29 O -0.328879 -0.272234 30 V 0.004052 -0.286028 31 V 0.005494 -0.279938 32 V 0.010275 -0.112241 33 V 0.026764 -0.144415 34 V 0.049463 -0.127068 35 V 0.090081 -0.244027 36 V 0.111617 -0.130422 37 V 0.123299 -0.211539 38 V 0.137216 -0.203385 39 V 0.161660 -0.226164 40 V 0.170551 -0.208487 41 V 0.174435 -0.172436 42 V 0.178262 -0.222990 43 V 0.180090 -0.226373 44 V 0.185547 -0.201740 45 V 0.192961 -0.249425 46 V 0.200424 -0.249345 47 V 0.202216 -0.237155 48 V 0.206773 -0.196520 49 V 0.209263 -0.238084 50 V 0.210876 -0.180457 51 V 0.216959 -0.144555 52 V 0.220323 -0.229990 53 V 0.222543 -0.228570 54 V 0.226303 -0.190818 55 V 0.228763 -0.122967 56 V 0.234001 -0.106275 57 V 0.266774 -0.032236 Total kinetic energy from orbitals=-3.440790452294D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8O2S1|JEF15|30-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=full||ex3endoprod||0,1|C,0.2048509272,0.1651960604,0.0486869274|C, -0.9781316017,-0.5787046868,-0.1096094488|C,-0.9320301888,-1.979924595 3,-0.0215445497|C,0.3021032061,-2.6128333601,0.2262692608|C,1.46814409 59,-1.8665922484,0.3833804877|C,1.4202820041,-0.4701591221,0.29545826| H,0.1723858031,1.2520918689,-0.02437544|H,0.3461546625,-3.6987224821,0 .293108869|H,2.4157672928,-2.3683951839,0.5722964504|H,2.3290663325,0. 1160805911,0.4168891274|C,-2.1420070545,-2.840143365,-0.1532617766|H,- 2.5261049878,-3.1002691104,0.8546720383|C,-2.2319060692,0.2001384083,- 0.4050289068|H,-2.1896384796,0.6328527945,-1.4284256206|H,-2.396093745 1,1.014303809,0.3329744994|H,-1.8935191926,-3.8007097939,-0.6467891979 |S,-3.5053853298,-2.0505615877,-1.0703220754|O,-3.0779657687,-1.909495 9148,-2.4634136517|O,-3.4399907562,-0.5520289116,-0.297736593||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=6.142e-009|RMSF=5.906e- 006|Dipole=0.2534877,-0.3447742,1.1711635|PG=C01 [X(C8H8O2S1)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 8 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 12:24:21 2017. 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.chk" ----------- ex3endoprod ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2048509272,0.1651960604,0.0486869274 C,0,-0.9781316017,-0.5787046868,-0.1096094488 C,0,-0.9320301888,-1.9799245953,-0.0215445497 C,0,0.3021032061,-2.6128333601,0.2262692608 C,0,1.4681440959,-1.8665922484,0.3833804877 C,0,1.4202820041,-0.4701591221,0.29545826 H,0,0.1723858031,1.2520918689,-0.02437544 H,0,0.3461546625,-3.6987224821,0.293108869 H,0,2.4157672928,-2.3683951839,0.5722964504 H,0,2.3290663325,0.1160805911,0.4168891274 C,0,-2.1420070545,-2.840143365,-0.1532617766 H,0,-2.5261049878,-3.1002691104,0.8546720383 C,0,-2.2319060692,0.2001384083,-0.4050289068 H,0,-2.1896384796,0.6328527945,-1.4284256206 H,0,-2.3960937451,1.014303809,0.3329744994 H,0,-1.8935191926,-3.8007097939,-0.6467891979 S,0,-3.5053853298,-2.0505615877,-1.0703220754 O,0,-3.0779657687,-1.9094959148,-2.4634136517 O,0,-3.4399907562,-0.5520289116,-0.297736593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3935 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4047 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.5053 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4089 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.1082 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.823 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.1111 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.4271 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.464 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.6872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8259 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6645 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.5095 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5354 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 116.6813 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 123.7627 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2001 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 122.9245 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 117.8651 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.8181 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.6192 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.5625 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9034 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0735 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.023 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7168 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.1665 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1165 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 109.6371 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 110.9536 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 113.6802 calculate D2E/DX2 analytically ! ! A22 A(12,11,16) 106.1991 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 107.4352 calculate D2E/DX2 analytically ! ! A24 A(16,11,17) 108.6088 calculate D2E/DX2 analytically ! ! A25 A(2,13,14) 110.5073 calculate D2E/DX2 analytically ! ! A26 A(2,13,15) 111.8312 calculate D2E/DX2 analytically ! ! A27 A(2,13,19) 114.6846 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 109.3779 calculate D2E/DX2 analytically ! ! A29 A(14,13,19) 107.847 calculate D2E/DX2 analytically ! ! A30 A(15,13,19) 102.1914 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 107.5825 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 97.2009 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 109.8054 calculate D2E/DX2 analytically ! ! A34 A(13,19,17) 117.8063 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1879 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -178.5982 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.6837 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 1.2733 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1961 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9573 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.6756 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.171 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0914 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 178.8953 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 178.3828 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,11) -2.8133 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) 69.6136 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) -52.49 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,19) -168.2434 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,14) -108.7226 calculate D2E/DX2 analytically ! ! D17 D(3,2,13,15) 129.1737 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,19) 13.4203 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.0061 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.8312 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -178.8705 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 1.3044 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) -97.0317 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) 145.9796 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) 23.2241 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) 81.7873 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,16) -35.2013 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) -157.9569 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0141 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.8639 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.8392 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0388 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1082 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9549 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7699 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0768 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,18) 67.8001 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,19) -45.6714 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,18) -170.709 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,19) 75.8194 calculate D2E/DX2 analytically ! ! D41 D(16,11,17,18) -56.2347 calculate D2E/DX2 analytically ! ! D42 D(16,11,17,19) -169.7063 calculate D2E/DX2 analytically ! ! D43 D(2,13,19,17) -48.5323 calculate D2E/DX2 analytically ! ! D44 D(14,13,19,17) 75.0432 calculate D2E/DX2 analytically ! ! D45 D(15,13,19,17) -169.7317 calculate D2E/DX2 analytically ! ! D46 D(11,17,19,13) 60.9985 calculate D2E/DX2 analytically ! ! D47 D(18,17,19,13) -50.6631 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204851 0.165196 0.048687 2 6 0 -0.978132 -0.578705 -0.109609 3 6 0 -0.932030 -1.979925 -0.021545 4 6 0 0.302103 -2.612833 0.226269 5 6 0 1.468144 -1.866592 0.383380 6 6 0 1.420282 -0.470159 0.295458 7 1 0 0.172386 1.252092 -0.024375 8 1 0 0.346155 -3.698722 0.293109 9 1 0 2.415767 -2.368395 0.572296 10 1 0 2.329066 0.116081 0.416889 11 6 0 -2.142007 -2.840143 -0.153262 12 1 0 -2.526105 -3.100269 0.854672 13 6 0 -2.231906 0.200138 -0.405029 14 1 0 -2.189638 0.632853 -1.428426 15 1 0 -2.396094 1.014304 0.332974 16 1 0 -1.893519 -3.800710 -0.646789 17 16 0 -3.505385 -2.050562 -1.070322 18 8 0 -3.077966 -1.909496 -2.463414 19 8 0 -3.439991 -0.552029 -0.297737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406376 0.000000 3 C 2.428780 1.404741 0.000000 4 C 2.785398 2.426828 1.408925 0.000000 5 C 2.415801 2.808195 2.436728 1.393274 0.000000 6 C 1.393501 2.434800 2.813051 2.417884 1.400017 7 H 1.089832 2.163971 3.415505 3.875216 3.401683 8 H 3.874219 3.413272 2.164955 1.088836 2.150281 9 H 3.403146 3.896991 3.422178 2.155704 1.088800 10 H 2.156450 3.420159 3.901309 3.404686 2.161782 11 C 3.818454 2.543741 1.490426 2.483825 3.777430 12 H 4.332551 3.111968 2.136352 2.937898 4.206911 13 C 2.478884 1.505264 2.566985 3.838300 4.310839 14 H 2.852042 2.162151 3.222964 4.413759 4.786360 15 H 2.750767 2.178112 3.351801 4.521922 4.820211 16 H 4.540402 3.392317 2.151895 2.644625 4.012834 17 S 4.464036 3.078367 2.779763 4.061314 5.184891 18 O 4.625136 3.423551 3.251573 4.376522 5.364065 19 O 3.730857 2.469181 2.899144 4.304040 5.126576 6 7 8 9 10 6 C 0.000000 7 H 2.150741 0.000000 8 H 3.402554 4.964026 0.000000 9 H 2.161234 4.300780 2.476088 0.000000 10 H 1.088261 2.477197 4.301161 2.490841 0.000000 11 C 4.302102 4.703128 2.669710 4.639212 5.390253 12 H 4.775371 5.195924 2.987202 5.003746 5.840312 13 C 3.778685 2.651815 4.725982 5.399389 4.635201 14 H 4.149691 2.816731 5.306267 5.849798 4.908252 15 H 4.095090 2.604099 5.452901 5.886759 4.810508 16 H 4.791834 5.494194 2.431039 4.701877 5.856867 17 S 5.350255 5.052477 4.405648 6.152988 6.398981 18 O 5.469671 5.148721 4.745982 6.293427 6.452527 19 O 4.897023 4.047078 4.958394 6.192418 5.851417 11 12 13 14 15 11 C 0.000000 12 H 1.109562 0.000000 13 C 3.052013 3.544868 0.000000 14 H 3.700002 4.388843 1.111921 0.000000 15 H 3.893295 4.149552 1.111068 1.814017 0.000000 16 H 1.108153 1.773462 4.022405 4.511665 4.939319 17 S 1.822975 2.401349 2.670209 3.010007 3.548686 18 O 2.660625 3.568219 3.066484 2.885110 4.102845 19 O 2.634597 2.942237 1.427143 2.060530 1.985174 16 17 18 19 16 H 0.000000 17 S 2.416715 0.000000 18 O 2.877452 1.463998 0.000000 19 O 3.614878 1.687236 2.581460 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 1.917889 1.319770 -0.159757 2 6 0 0.662714 0.741152 0.100300 3 6 0 0.559041 -0.652330 0.244383 4 6 0 1.718799 -1.443676 0.126899 5 6 0 2.957965 -0.860459 -0.129104 6 6 0 3.059430 0.528520 -0.272244 7 1 0 1.999895 2.400163 -0.277057 8 1 0 1.645836 -2.524711 0.234617 9 1 0 3.846069 -1.483786 -0.219762 10 1 0 4.025462 0.987648 -0.472980 11 6 0 -0.727598 -1.342234 0.544320 12 1 0 -0.801228 -1.536623 1.634237 13 6 0 -0.512395 1.679204 0.170979 14 1 0 -0.743456 2.090688 -0.835828 15 1 0 -0.330838 2.516340 0.878589 16 1 0 -0.770594 -2.333081 0.049976 17 16 0 -2.201705 -0.385686 0.059280 18 8 0 -2.224465 -0.319445 -1.403041 19 8 0 -1.707903 1.098778 0.691175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486321 0.7369867 0.6156540 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.624285700903 2.494003479018 -0.301897646446 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.252348018715 1.400573699450 0.189538750870 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 1.056434583284 -1.232724218859 0.461816429860 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 3.248059788487 -2.728152136404 0.239803953214 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 5.589743542480 -1.626031355147 -0.243970465350 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 5.781485381962 0.998758218928 -0.514466672311 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 3.779253875424 4.535651566328 -0.523562291667 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 3.110178859972 -4.771011952154 0.443361999668 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 7.268017836354 -2.803948824871 -0.415289433568 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 H10 Shell 10 S 6 bf 28 - 28 7.607021284396 1.866385069104 -0.893801857662 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 C11 Shell 11 SP 6 bf 29 - 32 -1.374960296528 -2.536454594726 1.028615852354 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -1.514101791264 -2.903796499839 3.088260154538 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 C13 Shell 13 SP 6 bf 34 - 37 -0.968286998611 3.173235365502 0.323103796345 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 H14 Shell 14 S 6 bf 38 - 38 -1.404927472715 3.950827738446 -1.579486417852 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 H15 Shell 15 S 6 bf 39 - 39 -0.625192481593 4.755193863130 1.660292173589 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.456212257119 -4.408884595051 0.094440392359 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 S17 Shell 17 SPD 6 bf 41 - 49 -4.160619493004 -0.728841534430 0.112023834005 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 O18 Shell 18 SP 6 bf 50 - 53 -4.203629644289 -0.603664285841 -2.651364027094 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 O19 Shell 19 SP 6 bf 54 - 57 -3.227468391903 2.076388965743 1.306131520256 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 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 343.1247035098 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3endoprod.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=1902639. 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) = -0.780082670610E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10357 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51514 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.04280 0.35052 -0.06852 -0.31489 -0.17509 2 1PX -0.02222 -0.02265 -0.05802 -0.03071 0.18250 3 1PY -0.01753 -0.12442 0.04708 0.02035 -0.03980 4 1PZ 0.00426 0.01579 0.00582 0.00342 -0.02528 5 2 C 1S 0.13480 0.37700 0.08380 -0.08711 -0.40040 6 1PX -0.04686 0.08873 -0.12517 -0.08308 0.03699 7 1PY -0.02769 -0.06022 0.06366 -0.18460 -0.07268 8 1PZ 0.00421 -0.00774 0.01762 0.03351 0.00505 9 3 C 1S 0.15955 0.36003 -0.04331 0.37760 -0.14117 10 1PX -0.05299 0.10717 -0.06752 -0.08010 0.09555 11 1PY 0.01738 0.05706 0.05006 -0.14386 -0.13096 12 1PZ -0.00121 -0.01815 0.01158 0.03333 -0.00317 13 4 C 1S 0.05639 0.33986 -0.14657 0.22395 0.23063 14 1PX -0.02784 0.00078 -0.02544 -0.14493 0.14621 15 1PY 0.02136 0.12817 -0.03651 -0.00812 0.01163 16 1PZ 0.00120 -0.01066 0.00839 0.02600 -0.02455 17 5 C 1S 0.02551 0.32913 -0.16875 -0.08295 0.39495 18 1PX -0.01645 -0.10606 0.03765 -0.05667 -0.02485 19 1PY 0.00578 0.07175 -0.02726 -0.10688 0.01219 20 1PZ 0.00192 0.01122 -0.00361 0.01930 0.00332 21 6 C 1S 0.02333 0.33001 -0.15139 -0.27938 0.21822 22 1PX -0.01520 -0.11704 0.02940 0.05482 0.04723 23 1PY -0.00478 -0.05078 0.03494 -0.03733 -0.14177 24 1PZ 0.00272 0.02395 -0.00790 -0.00546 0.00560 25 7 H 1S 0.01293 0.10547 -0.00934 -0.13637 -0.09342 26 8 H 1S 0.01987 0.09966 -0.04914 0.11596 0.09270 27 9 H 1S 0.00508 0.09403 -0.05571 -0.03069 0.16652 28 10 H 1S 0.00438 0.09409 -0.04933 -0.11146 0.08986 29 11 C 1S 0.22077 0.08676 -0.01497 0.45336 -0.10461 30 1PX -0.04332 0.08732 0.00318 0.09112 -0.03333 31 1PY 0.07359 0.02218 0.02650 0.01805 -0.02466 32 1PZ -0.04489 0.00090 0.02278 -0.00237 0.01043 33 12 H 1S 0.07419 0.03834 0.00245 0.19827 -0.03809 34 13 C 1S 0.15978 0.14895 0.36704 -0.17346 -0.25620 35 1PX -0.05354 0.05720 -0.13877 -0.00996 -0.20522 36 1PY -0.07905 -0.04147 -0.08326 -0.02404 -0.00148 37 1PZ 0.00712 0.00312 0.06316 0.00166 0.04558 38 14 H 1S 0.06369 0.05323 0.13145 -0.08102 -0.11106 39 15 H 1S 0.04353 0.05950 0.13818 -0.08632 -0.11714 40 16 H 1S 0.08059 0.03204 -0.02510 0.19624 -0.03725 41 17 S 1S 0.57490 -0.13892 -0.09915 0.05084 0.06386 42 1PX 0.13595 0.02077 0.06341 0.10839 -0.00651 43 1PY 0.07364 -0.00673 0.12817 -0.07531 0.11865 44 1PZ -0.20556 0.10465 0.20838 0.14433 0.06382 45 1D 0 0.05186 -0.02764 -0.05178 -0.03489 -0.00943 46 1D+1 0.01466 -0.00179 0.00192 0.00676 0.00253 47 1D-1 0.00302 -0.00014 0.01003 0.00014 0.01585 48 1D+2 -0.00667 0.00363 -0.00978 0.00604 -0.01817 49 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01172 50 18 O 1S 0.47685 -0.21011 -0.35820 -0.24805 -0.06456 51 1PX 0.03139 0.00188 0.00820 0.01976 -0.00555 52 1PY -0.00251 0.00490 0.03215 -0.01377 0.02037 53 1PZ 0.27574 -0.09666 -0.13308 -0.05797 -0.00459 54 19 O 1S 0.31774 0.03105 0.63198 -0.07075 0.41982 55 1PX 0.04871 0.05271 0.17330 -0.04227 -0.06532 56 1PY -0.10248 0.02506 0.02510 -0.06978 -0.07064 57 1PZ -0.11082 0.00213 -0.09446 0.03232 -0.02648 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70602 1 1 C 1S -0.30938 -0.14309 -0.11099 0.32577 0.10963 2 1PX -0.13411 0.09451 -0.22511 -0.03821 -0.24273 3 1PY 0.01749 0.04456 -0.01644 0.17714 0.00787 4 1PZ 0.01980 -0.02022 0.03309 -0.01075 0.05332 5 2 C 1S 0.03926 -0.16142 0.23348 -0.15104 0.17303 6 1PX -0.12424 -0.18604 -0.04465 0.16049 0.14676 7 1PY -0.01200 0.16721 0.06173 0.30383 0.07638 8 1PZ 0.02028 0.01273 -0.01568 -0.05692 0.00952 9 3 C 1S 0.09518 -0.20254 -0.15174 -0.24692 -0.13560 10 1PX 0.15671 -0.17953 0.01729 0.10855 -0.12447 11 1PY -0.02408 -0.10236 0.20910 -0.26034 0.11078 12 1PZ -0.02600 0.03988 -0.03576 0.00274 0.04653 13 4 C 1S 0.35180 -0.09070 -0.01116 0.33028 -0.15380 14 1PX 0.04401 0.14604 0.23189 0.05514 0.21927 15 1PY 0.00382 -0.06534 0.01929 -0.17905 -0.00436 16 1PZ -0.00778 -0.01801 -0.04316 0.00650 -0.02359 17 5 C 1S 0.15430 0.27741 0.24156 -0.07834 0.20994 18 1PX -0.10784 0.12867 0.00819 -0.17042 0.08501 19 1PY -0.17451 0.04814 -0.11570 -0.22933 -0.11946 20 1PZ 0.03356 -0.02526 0.00830 0.04835 0.00195 21 6 C 1S -0.30393 0.20410 -0.19992 -0.18954 -0.19940 22 1PX 0.04544 0.12795 0.01362 -0.14633 -0.07447 23 1PY -0.14227 -0.12136 -0.18579 0.18249 -0.14805 24 1PZ 0.00549 -0.00979 0.01322 0.00671 0.03110 25 7 H 1S -0.13637 -0.03095 -0.07226 0.25043 0.03926 26 8 H 1S 0.15437 -0.00737 -0.02917 0.25347 -0.07625 27 9 H 1S 0.07445 0.17055 0.15004 -0.04171 0.18229 28 10 H 1S -0.14865 0.12899 -0.12959 -0.11676 -0.17518 29 11 C 1S -0.26755 0.31445 -0.13765 0.06774 0.23354 30 1PX 0.10363 -0.08407 -0.19903 -0.10279 -0.03269 31 1PY -0.01935 -0.06455 0.11157 -0.13229 -0.14130 32 1PZ -0.02038 0.02012 -0.01186 0.01814 0.11100 33 12 H 1S -0.13192 0.16042 -0.07202 0.05883 0.19167 34 13 C 1S 0.26726 0.36149 0.00293 0.05396 -0.19462 35 1PX -0.02472 0.00762 0.20676 0.02031 0.03688 36 1PY 0.02921 0.09682 -0.06645 0.12563 -0.10100 37 1PZ 0.01280 -0.00902 -0.09351 -0.02364 0.12222 38 14 H 1S 0.11735 0.17852 0.01151 0.06193 -0.18256 39 15 H 1S 0.12795 0.19475 -0.03863 0.07553 -0.08694 40 16 H 1S -0.10368 0.16865 -0.11285 0.10004 0.15513 41 17 S 1S -0.23112 0.01713 0.36660 0.12656 -0.27003 42 1PX -0.10928 0.07922 0.05862 -0.00425 0.01584 43 1PY 0.00993 -0.18427 0.05601 -0.02315 -0.07825 44 1PZ -0.17822 0.00194 0.13373 0.03990 0.01472 45 1D 0 0.03623 -0.00857 -0.02632 -0.00559 0.00676 46 1D+1 -0.01160 0.00265 0.00682 0.00200 0.00784 47 1D-1 -0.01082 -0.02526 0.01418 0.00081 0.00017 48 1D+2 0.00791 0.02107 -0.01239 -0.00873 0.00270 49 1D-2 0.01016 -0.02356 0.00515 -0.00659 -0.01473 50 18 O 1S 0.29069 -0.06043 -0.34084 -0.09739 0.30251 51 1PX -0.02054 0.02327 0.01829 -0.00441 -0.00847 52 1PY 0.00570 -0.03953 0.01443 -0.01008 -0.03456 53 1PZ 0.00462 -0.00238 0.09484 0.03716 -0.17969 54 19 O 1S -0.05564 -0.26157 -0.17267 0.02040 0.22705 55 1PX 0.13418 0.17681 -0.12972 -0.05774 -0.00507 56 1PY 0.18886 0.14539 -0.27959 -0.01299 0.07403 57 1PZ -0.02179 -0.01926 -0.03762 -0.00464 0.16481 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 1 1 C 1S -0.01009 0.07914 -0.10525 0.12585 0.06173 2 1PX 0.00884 0.17093 -0.15442 -0.14255 0.17813 3 1PY -0.24563 0.15307 -0.00239 0.21841 0.17683 4 1PZ 0.03409 -0.01517 0.11396 -0.02126 0.04540 5 2 C 1S -0.06725 0.03186 0.10506 -0.08002 -0.18454 6 1PX 0.19628 -0.14079 0.04748 0.17817 -0.01995 7 1PY -0.12922 -0.14330 0.14385 -0.05237 -0.08515 8 1PZ 0.01031 0.09705 0.15931 -0.07060 0.18039 9 3 C 1S -0.07661 0.01901 -0.00081 0.19543 0.12556 10 1PX 0.18170 -0.12674 0.15684 -0.07429 -0.06239 11 1PY 0.09915 0.17466 -0.06644 -0.10969 0.01092 12 1PZ -0.04992 -0.00056 0.07466 -0.06744 0.22019 13 4 C 1S -0.03042 0.06274 0.06234 -0.15444 -0.05213 14 1PX 0.06118 0.15248 -0.19228 -0.13887 0.11592 15 1PY 0.23947 -0.17703 -0.07158 0.09961 0.23143 16 1PZ -0.03574 -0.01031 0.08637 -0.03105 0.07356 17 5 C 1S -0.03270 -0.00289 -0.07391 0.14157 0.09304 18 1PX -0.24327 0.02480 0.11910 0.30331 -0.07659 19 1PY 0.12540 -0.26030 0.12046 -0.07648 -0.06924 20 1PZ 0.02828 0.02173 0.00232 -0.06603 0.08574 21 6 C 1S -0.05381 -0.01541 0.08233 -0.14416 -0.08701 22 1PX -0.27352 0.04992 0.25859 0.05947 -0.13663 23 1PY -0.09291 0.24801 -0.06098 -0.10838 0.02857 24 1PZ 0.05772 -0.02029 0.00885 -0.01679 0.07906 25 7 H 1S -0.16355 0.14491 -0.06868 0.21077 0.16613 26 8 H 1S -0.17131 0.13558 0.09602 -0.14249 -0.19537 27 9 H 1S -0.19253 0.11049 -0.01865 0.27638 0.02800 28 10 H 1S -0.21479 0.09395 0.17978 -0.06715 -0.13187 29 11 C 1S 0.02312 -0.06460 -0.06718 -0.01803 0.00310 30 1PX -0.26118 -0.07554 -0.04961 0.19599 0.11362 31 1PY -0.07671 0.21659 -0.06322 0.01909 0.32567 32 1PZ -0.03148 -0.11439 0.04849 -0.26719 0.34246 33 12 H 1S 0.01088 -0.12468 0.01005 -0.19537 0.18379 34 13 C 1S 0.00085 -0.08959 0.00265 -0.06093 0.05588 35 1PX -0.22520 -0.08770 0.26019 -0.14908 0.02633 36 1PY 0.10781 -0.25412 0.12625 0.19210 0.25229 37 1PZ 0.15297 0.26906 0.39508 -0.01232 0.15413 38 14 H 1S -0.03598 -0.25321 -0.23977 0.04642 -0.00182 39 15 H 1S 0.08583 -0.06793 0.26532 0.05045 0.23578 40 16 H 1S 0.06518 -0.11509 -0.00403 0.04906 -0.30579 41 17 S 1S 0.13970 0.03116 0.13660 0.06146 0.05874 42 1PX 0.01717 0.12629 -0.14313 -0.09207 -0.02801 43 1PY -0.27243 -0.21300 -0.10548 -0.03542 0.09386 44 1PZ -0.05146 -0.05883 0.02818 -0.16318 0.09606 45 1D 0 0.01175 0.01151 0.04001 0.02424 0.01037 46 1D+1 -0.00086 -0.00123 0.01258 -0.01687 0.02013 47 1D-1 -0.02498 -0.01153 0.01901 -0.00522 -0.00942 48 1D+2 0.02428 0.04088 0.00845 0.00943 0.01162 49 1D-2 -0.02973 -0.00830 -0.01015 -0.01166 0.00462 50 18 O 1S -0.16621 -0.08478 -0.05952 -0.22283 0.06283 51 1PX 0.00805 0.07145 -0.10977 -0.02922 -0.05321 52 1PY -0.13159 -0.12239 -0.10578 -0.04056 0.08441 53 1PZ 0.13841 0.07709 0.11302 0.25313 -0.04327 54 19 O 1S -0.01348 -0.06312 0.13119 0.05599 -0.05271 55 1PX 0.19497 0.38359 -0.07891 -0.09900 -0.06327 56 1PY 0.28475 0.10579 0.01655 0.24663 -0.06104 57 1PZ 0.03841 0.08495 0.38574 -0.03555 0.09950 16 17 18 19 20 O O O O O Eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51514 -0.48780 1 1 C 1S -0.00316 0.05615 -0.03449 0.05024 0.01215 2 1PX -0.03153 -0.10457 -0.10398 -0.21066 0.09312 3 1PY -0.12994 0.03884 0.39673 -0.11533 -0.08560 4 1PZ 0.05442 0.08732 -0.04728 0.04483 0.20510 5 2 C 1S 0.11163 -0.03523 -0.01080 -0.04481 -0.01700 6 1PX 0.12686 -0.00133 -0.05443 0.31109 0.12118 7 1PY -0.15322 0.27677 -0.01591 0.01552 -0.08999 8 1PZ 0.04630 0.08453 -0.03123 -0.05758 0.21243 9 3 C 1S -0.02538 -0.04758 0.02966 0.00665 0.00640 10 1PX 0.07633 -0.00600 0.36418 0.08654 0.18948 11 1PY 0.19428 -0.26561 0.01727 -0.07990 0.05580 12 1PZ 0.14647 0.15160 -0.04927 0.02770 0.05457 13 4 C 1S -0.00382 -0.00896 0.05984 0.02167 -0.04176 14 1PX 0.02834 -0.13738 -0.10245 -0.23817 -0.04736 15 1PY -0.18043 0.01852 0.37319 -0.17996 0.09672 16 1PZ 0.11587 0.10402 -0.01154 0.07995 0.12136 17 5 C 1S -0.05475 0.03962 0.01137 -0.04072 -0.00539 18 1PX 0.15702 0.03239 -0.04986 0.26223 0.17594 19 1PY -0.15765 0.25589 0.00783 0.07451 -0.17783 20 1PZ 0.04931 0.03160 0.00455 -0.03536 0.13966 21 6 C 1S 0.01137 -0.00301 -0.05743 -0.00888 -0.03673 22 1PX 0.10695 -0.09905 0.33923 0.05894 0.01273 23 1PY 0.15499 -0.26063 -0.00869 -0.11306 0.18086 24 1PZ 0.00672 0.09731 -0.06901 0.00676 0.16815 25 7 H 1S -0.10136 0.03743 0.26636 -0.07170 -0.06894 26 8 H 1S 0.13528 -0.00514 -0.23204 0.15338 -0.07867 27 9 H 1S 0.12485 -0.06804 -0.02736 0.10858 0.18014 28 10 H 1S 0.12047 -0.15842 0.19672 -0.00248 0.02236 29 11 C 1S -0.00058 -0.02614 -0.03038 -0.03390 -0.01459 30 1PX -0.00865 0.20633 -0.25893 -0.17395 -0.07518 31 1PY -0.12243 0.00714 -0.14185 0.33969 -0.29178 32 1PZ 0.43081 0.12788 0.16209 0.09812 -0.18118 33 12 H 1S 0.30525 0.06004 0.12680 0.01896 -0.09872 34 13 C 1S -0.02995 -0.02617 -0.01930 -0.03003 0.03377 35 1PX -0.19011 -0.03191 -0.06849 -0.19706 -0.03975 36 1PY -0.00620 -0.34790 -0.14696 0.13067 0.09448 37 1PZ -0.12074 0.12853 -0.09701 -0.06230 0.21055 38 14 H 1S 0.08359 -0.18747 0.02451 0.09072 -0.09145 39 15 H 1S -0.09786 -0.15151 -0.14015 0.00216 0.17263 40 16 H 1S -0.05396 -0.06500 0.02344 -0.25390 0.24121 41 17 S 1S 0.03968 -0.02811 0.02119 0.04191 -0.00753 42 1PX -0.23778 -0.01210 0.02518 0.27360 0.11926 43 1PY 0.04550 0.13393 -0.10266 -0.12483 0.22780 44 1PZ -0.11319 -0.13529 0.06315 0.14863 0.03711 45 1D 0 0.04051 0.03163 -0.01524 -0.04632 -0.04464 46 1D+1 0.02349 0.00642 0.00739 -0.01900 -0.03090 47 1D-1 -0.04095 -0.02020 -0.00088 -0.00579 -0.02736 48 1D+2 -0.00521 0.00467 -0.00792 0.01647 -0.03125 49 1D-2 0.00395 0.03985 0.00217 -0.01107 0.01692 50 18 O 1S -0.14520 -0.12461 0.05667 0.13649 0.04451 51 1PX -0.20363 -0.01585 0.00616 0.25551 0.17070 52 1PY 0.07121 0.11823 -0.07587 -0.07644 0.30079 53 1PZ 0.24515 0.20519 -0.09626 -0.26273 -0.11644 54 19 O 1S -0.02684 -0.13606 -0.01928 -0.06042 -0.14742 55 1PX -0.03672 0.36468 0.12698 0.12699 0.10506 56 1PY 0.22167 -0.09978 -0.01971 0.00648 -0.19955 57 1PZ -0.20607 -0.19992 -0.07603 -0.06873 -0.22098 21 22 23 24 25 O O O O O Eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 1 1 C 1S -0.04157 -0.01936 -0.00738 -0.00503 0.00360 2 1PX -0.14883 -0.18904 0.04358 0.21634 0.02503 3 1PY 0.11623 -0.03434 -0.27589 0.15405 -0.02478 4 1PZ 0.24615 -0.20431 -0.00430 -0.07702 0.03258 5 2 C 1S 0.04704 0.01122 -0.00521 0.00800 -0.00017 6 1PX 0.09707 0.12340 -0.00495 -0.23358 -0.05363 7 1PY 0.05400 -0.00148 0.24376 -0.16666 0.06796 8 1PZ 0.15208 -0.16555 -0.06103 0.02810 -0.09729 9 3 C 1S -0.03740 -0.03128 0.00383 -0.00330 -0.00304 10 1PX -0.13686 -0.06069 0.08378 0.15850 0.04149 11 1PY 0.06204 0.00235 -0.24985 0.16748 -0.06968 12 1PZ 0.18398 -0.15799 0.05278 -0.01538 -0.05099 13 4 C 1S 0.04120 0.02065 -0.01012 -0.00510 0.02295 14 1PX 0.25938 0.07928 -0.03930 -0.16567 -0.05775 15 1PY 0.01052 0.02232 0.27566 -0.14797 0.05378 16 1PZ 0.18964 -0.27446 0.02751 0.05875 0.09601 17 5 C 1S -0.01660 -0.02118 0.00145 0.01028 -0.00234 18 1PX -0.23367 -0.17824 0.05782 0.16932 0.06883 19 1PY 0.10790 -0.06141 -0.29820 0.16104 -0.00632 20 1PZ 0.29210 -0.26610 0.04691 -0.04024 0.16274 21 6 C 1S 0.03195 0.00637 -0.00458 -0.00435 0.00004 22 1PX 0.26940 0.13484 -0.03463 -0.20362 -0.00266 23 1PY -0.03388 0.01467 0.30118 -0.15485 0.03944 24 1PZ 0.22413 -0.31801 -0.02011 0.03083 0.14686 25 7 H 1S 0.03827 -0.03080 -0.23342 0.14839 -0.02520 26 8 H 1S 0.01503 -0.03276 -0.23135 0.13889 -0.02477 27 9 H 1S -0.23251 -0.08442 0.18046 0.04807 0.04078 28 10 H 1S 0.16566 0.15294 0.08038 -0.21456 -0.01150 29 11 C 1S 0.05461 0.04812 -0.01778 -0.07796 0.05627 30 1PX 0.06043 0.03712 0.11431 -0.13425 -0.17676 31 1PY 0.09902 0.04264 0.03603 -0.18232 0.14157 32 1PZ -0.11328 0.12750 0.09808 0.16011 -0.09712 33 12 H 1S -0.07230 0.11261 0.05316 0.11178 -0.05591 34 13 C 1S -0.06958 -0.04673 0.03259 0.01070 -0.00483 35 1PX -0.01884 -0.01830 0.13505 0.11637 0.00357 36 1PY 0.06466 0.11039 -0.10201 0.00651 -0.10407 37 1PZ -0.10573 0.21367 -0.12675 -0.06002 -0.16498 38 14 H 1S 0.05640 -0.13585 0.05791 0.04213 0.10998 39 15 H 1S -0.05385 0.14620 -0.09941 0.00035 -0.16344 40 16 H 1S -0.00210 -0.05187 -0.07945 0.03737 -0.03535 41 17 S 1S -0.11086 -0.08458 -0.09924 -0.11580 0.04819 42 1PX 0.17677 0.15176 0.11430 0.15311 -0.00095 43 1PY -0.00047 0.20633 -0.06115 0.02249 -0.05052 44 1PZ -0.13564 -0.09758 -0.11314 -0.11756 0.05932 45 1D 0 0.01536 0.03506 0.07183 0.07295 0.01362 46 1D+1 -0.05750 -0.03666 -0.04239 -0.08127 0.03583 47 1D-1 -0.01311 -0.08358 0.05181 -0.00761 -0.17106 48 1D+2 -0.00034 0.00949 -0.00058 -0.01301 0.07042 49 1D-2 -0.02367 -0.01103 0.01912 -0.00455 -0.08090 50 18 O 1S -0.06536 -0.05887 -0.06773 -0.06852 0.01248 51 1PX 0.32790 0.26699 0.29484 0.48162 -0.16410 52 1PY 0.00457 0.41248 -0.23193 0.03209 0.65656 53 1PZ 0.11273 0.15891 0.19344 0.20856 0.02739 54 19 O 1S 0.06511 -0.05606 0.08614 0.06939 0.04298 55 1PX -0.20550 0.04193 0.00915 -0.13939 0.07775 56 1PY 0.19481 0.05052 -0.06490 0.03403 0.19503 57 1PZ -0.07176 -0.01259 0.19464 0.18925 0.44442 26 27 28 29 30 O O O O V Eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 0.00405 1 1 C 1S -0.01552 -0.00019 0.00337 0.01318 0.00120 2 1PX 0.10805 -0.09056 -0.00044 -0.02032 -0.07701 3 1PY -0.03314 -0.05379 0.00474 0.00450 -0.04408 4 1PZ 0.02811 -0.55293 0.04297 0.06121 -0.46020 5 2 C 1S 0.07186 0.00916 0.00274 0.01922 0.00112 6 1PX -0.20271 -0.04908 0.08385 -0.00577 0.08274 7 1PY 0.19677 -0.01849 0.04443 -0.01644 0.05139 8 1PZ 0.10149 -0.24576 0.48670 -0.08031 0.51427 9 3 C 1S -0.00618 0.00272 0.00335 0.02588 0.00153 10 1PX 0.06085 0.02705 0.06012 -0.10861 -0.01693 11 1PY -0.11495 0.01991 0.03651 -0.03264 -0.01134 12 1PZ -0.00679 0.25478 0.47433 -0.08474 -0.07426 13 4 C 1S 0.03089 -0.00527 -0.00604 -0.03496 0.00184 14 1PX -0.11890 0.10258 0.01873 0.05422 -0.07728 15 1PY 0.07097 0.04945 0.00221 -0.02631 -0.03818 16 1PZ -0.06737 0.55943 0.03036 -0.10143 -0.44369 17 5 C 1S 0.00593 0.00203 0.00234 0.01216 0.00109 18 1PX 0.03920 0.03921 -0.07780 -0.03470 0.08384 19 1PY -0.04123 0.02339 -0.03867 -0.00303 0.04603 20 1PZ -0.09567 0.27790 -0.41923 0.03842 0.51488 21 6 C 1S 0.01533 0.00115 -0.00072 0.00014 -0.00023 22 1PX -0.09857 -0.04879 -0.06444 0.03331 -0.00686 23 1PY 0.05108 -0.02489 -0.04003 0.00704 -0.00261 24 1PZ -0.02570 -0.29285 -0.42312 0.11368 -0.03984 25 7 H 1S -0.04336 -0.00073 0.00093 0.00288 0.00034 26 8 H 1S -0.04749 -0.00319 -0.00293 -0.00869 0.00039 27 9 H 1S 0.06426 -0.00331 -0.00484 -0.02358 0.00005 28 10 H 1S -0.04599 0.00122 0.00379 0.01302 0.00060 29 11 C 1S 0.03107 -0.01544 -0.01707 -0.12829 0.01454 30 1PX -0.14534 0.03405 0.02758 0.32346 -0.03016 31 1PY 0.13351 -0.04041 -0.03919 -0.19109 0.02381 32 1PZ -0.01037 -0.06759 -0.12061 0.10331 -0.00753 33 12 H 1S -0.00471 -0.06602 -0.11840 0.02977 0.00819 34 13 C 1S -0.00101 -0.00158 0.00699 0.02297 0.01007 35 1PX 0.14811 0.00913 -0.05275 -0.11530 -0.02201 36 1PY -0.17799 -0.00295 -0.03800 -0.08569 -0.01108 37 1PZ 0.13829 0.09476 -0.15371 0.01161 -0.00591 38 14 H 1S -0.21835 -0.08679 0.14810 0.00782 0.07382 39 15 H 1S -0.02145 0.05504 -0.13180 -0.05838 -0.06211 40 16 H 1S -0.07888 0.04588 0.07259 0.02242 -0.00373 41 17 S 1S 0.09209 0.07621 0.07330 0.39551 -0.02827 42 1PX -0.02044 -0.04087 -0.04133 -0.42217 -0.05106 43 1PY -0.06584 -0.00562 -0.05865 -0.04939 0.00204 44 1PZ 0.02990 0.03712 0.04747 0.23814 0.03872 45 1D 0 -0.08850 -0.02805 -0.00683 -0.03500 0.02210 46 1D+1 -0.03602 -0.02730 -0.02539 -0.18464 -0.00374 47 1D-1 -0.07254 -0.00594 -0.02282 -0.01698 -0.00021 48 1D+2 -0.00476 -0.00138 0.01442 0.02504 0.00073 49 1D-2 -0.06176 0.00158 -0.00704 0.05801 -0.00427 50 18 O 1S 0.02335 0.00979 0.00891 0.03845 0.01323 51 1PX 0.06080 0.05416 0.05429 0.43905 0.02367 52 1PY 0.08891 0.01709 0.09523 0.03701 -0.00362 53 1PZ -0.17605 -0.07790 -0.04322 -0.24049 0.03960 54 19 O 1S 0.01707 -0.01643 0.00779 -0.06174 -0.00498 55 1PX -0.40839 -0.01574 0.03143 0.09075 -0.01618 56 1PY 0.48327 0.05357 0.02459 0.14347 -0.01808 57 1PZ -0.41227 -0.05384 0.13906 0.14501 -0.00428 31 32 33 34 35 V V V V V Eigenvalues -- 0.00549 0.01027 0.02676 0.04946 0.09008 1 1 C 1S -0.00707 0.01643 0.02351 -0.00002 0.00039 2 1PX -0.04772 -0.01928 -0.03783 0.00615 0.06605 3 1PY -0.02865 -0.00501 -0.01617 0.00566 0.03675 4 1PZ -0.33337 -0.01819 -0.05266 0.04508 0.38881 5 2 C 1S 0.00431 0.02046 -0.01720 0.03486 -0.00863 6 1PX -0.03525 -0.02321 -0.01491 -0.02960 -0.05407 7 1PY -0.02273 0.00309 0.00056 -0.00366 -0.03256 8 1PZ -0.21323 0.01407 -0.07719 0.00077 -0.37390 9 3 C 1S 0.00090 -0.06289 0.00178 0.00782 0.00217 10 1PX 0.10093 0.06205 -0.01234 0.00045 0.06519 11 1PY 0.05384 0.00623 0.00170 -0.03553 0.04439 12 1PZ 0.55726 0.00081 0.13402 -0.03693 0.39048 13 4 C 1S -0.00985 0.00554 0.02767 -0.03286 0.00091 14 1PX -0.04329 -0.00996 -0.03400 0.03360 -0.06836 15 1PY -0.03512 0.00766 0.02000 -0.02392 -0.03164 16 1PZ -0.33077 -0.02027 -0.00053 -0.00760 -0.39549 17 5 C 1S 0.00045 -0.00403 -0.00271 0.00773 0.00111 18 1PX -0.03328 0.00780 -0.01751 -0.00111 0.06892 19 1PY -0.01889 0.00418 -0.01026 -0.00149 0.03960 20 1PZ -0.19341 0.00867 -0.11540 0.04675 0.41507 21 6 C 1S 0.00227 -0.00464 -0.00395 0.00343 -0.00277 22 1PX 0.08479 0.00603 0.02719 -0.01283 -0.06565 23 1PY 0.04934 -0.00005 0.01132 -0.00636 -0.03658 24 1PZ 0.53033 0.01070 0.14331 -0.06237 -0.41107 25 7 H 1S 0.00144 0.00324 -0.00171 0.00246 -0.00248 26 8 H 1S 0.00099 -0.00210 -0.00056 -0.00740 0.00447 27 9 H 1S -0.00140 0.00238 0.00690 -0.00943 -0.00006 28 10 H 1S -0.00188 0.00294 0.00592 0.00042 0.00043 29 11 C 1S -0.04193 -0.02146 0.14874 -0.17877 0.02393 30 1PX 0.07320 0.08247 -0.28119 0.28654 -0.03611 31 1PY -0.05226 -0.06310 0.18579 -0.21415 0.03550 32 1PZ 0.01158 0.02062 -0.12887 0.09923 0.00242 33 12 H 1S -0.08352 0.01197 -0.06772 -0.07367 -0.07666 34 13 C 1S -0.02105 0.06277 0.07731 0.01025 -0.00498 35 1PX 0.04754 -0.19512 -0.16039 -0.05474 0.01850 36 1PY 0.02974 -0.11450 -0.09690 -0.00586 0.00340 37 1PZ -0.00783 0.06617 0.06284 0.00668 -0.02488 38 14 H 1S -0.03228 0.01186 -0.02480 -0.03103 -0.06626 39 15 H 1S 0.03043 -0.07760 0.00252 0.00190 0.05337 40 16 H 1S 0.04229 0.05046 0.06540 -0.00136 0.05830 41 17 S 1S 0.04846 0.15611 -0.21158 0.01726 -0.00636 42 1PX 0.13033 0.35290 -0.34446 0.44850 -0.03247 43 1PY -0.10352 0.61418 0.26973 -0.26567 0.03808 44 1PZ -0.07119 -0.02088 0.47033 0.53172 -0.00234 45 1D 0 -0.04021 0.00038 0.24776 0.31402 -0.00640 46 1D+1 0.01369 0.02241 -0.02928 -0.00542 0.00504 47 1D-1 -0.00424 0.04484 -0.01438 -0.04475 -0.00870 48 1D+2 -0.02195 0.07886 0.05852 -0.07614 0.01684 49 1D-2 0.01808 -0.10463 -0.08844 0.08294 -0.01962 50 18 O 1S -0.02197 -0.03525 0.14029 0.13228 0.00007 51 1PX -0.04840 -0.15235 0.13754 -0.16217 0.01353 52 1PY 0.04938 -0.26850 -0.13894 0.07382 -0.01525 53 1PZ -0.06197 -0.15914 0.35167 0.24809 0.00158 54 19 O 1S 0.02743 -0.19547 -0.09610 -0.02889 0.00366 55 1PX 0.01064 -0.08539 -0.06156 -0.09905 0.02603 56 1PY 0.00704 0.31172 -0.01416 0.09022 0.00881 57 1PZ -0.01838 0.31339 -0.01008 -0.08217 -0.00251 36 37 38 39 40 V V V V V Eigenvalues -- 0.11162 0.12330 0.13722 0.16166 0.17055 1 1 C 1S -0.11147 -0.02030 0.08139 0.02060 -0.00748 2 1PX 0.13656 0.19984 -0.02508 0.01487 0.32444 3 1PY 0.07660 -0.03069 -0.11992 0.17282 0.05881 4 1PZ -0.04740 -0.02938 0.01019 -0.02083 -0.05292 5 2 C 1S 0.03730 -0.14613 -0.19062 -0.32176 0.27635 6 1PX 0.08640 0.39284 0.18518 0.26311 0.04798 7 1PY 0.14520 -0.20516 -0.29513 0.31439 0.22480 8 1PZ 0.00514 -0.04468 0.01097 -0.06851 -0.04563 9 3 C 1S 0.00254 -0.13275 0.25411 0.33311 0.29946 10 1PX 0.11057 0.39197 -0.24519 -0.20952 0.11035 11 1PY 0.15768 0.04514 -0.30196 0.34920 -0.23292 12 1PZ -0.05401 -0.06572 0.06208 -0.01221 0.02649 13 4 C 1S 0.00199 -0.04432 -0.11843 -0.01315 -0.01765 14 1PX 0.03484 0.21335 0.03170 0.02959 0.40075 15 1PY 0.02415 -0.03646 -0.16018 0.16492 -0.12055 16 1PZ 0.00664 -0.03295 0.01299 -0.01224 -0.06391 17 5 C 1S -0.01091 -0.07188 0.03403 0.07905 0.00011 18 1PX 0.03508 0.12863 -0.09104 0.03876 0.27337 19 1PY 0.04162 0.02919 -0.16670 0.23942 0.01793 20 1PZ -0.02185 -0.02319 0.02742 -0.03170 -0.04299 21 6 C 1S 0.01202 -0.07687 -0.01256 -0.08192 0.01231 22 1PX -0.00228 0.13326 0.05143 0.01201 0.21915 23 1PY 0.04252 -0.08260 -0.16555 0.23763 -0.00727 24 1PZ 0.01047 -0.01414 0.00974 -0.02195 -0.03755 25 7 H 1S -0.02881 0.05689 0.07945 -0.23624 -0.08789 26 8 H 1S 0.04395 0.03189 -0.09233 0.22782 -0.07195 27 9 H 1S 0.00514 -0.06118 -0.07497 0.04648 -0.25477 28 10 H 1S -0.04962 -0.04748 0.06117 -0.05956 -0.24842 29 11 C 1S 0.04745 0.15851 -0.12978 -0.11664 -0.00170 30 1PX 0.10262 0.28251 -0.31890 -0.12242 -0.14093 31 1PY 0.07741 0.21005 -0.25449 -0.06667 -0.14821 32 1PZ -0.02743 -0.11591 0.10982 0.12369 -0.06896 33 12 H 1S 0.00939 0.07407 -0.09772 -0.06662 0.04680 34 13 C 1S -0.20862 0.26223 0.11207 0.17945 -0.05405 35 1PX 0.46514 0.22465 0.39084 0.04958 -0.18630 36 1PY 0.34481 -0.36802 -0.16001 -0.13918 0.12221 37 1PZ -0.17133 0.02762 -0.04817 0.04641 0.04111 38 14 H 1S -0.02386 0.01122 0.02059 -0.03707 -0.00487 39 15 H 1S -0.11918 0.03508 -0.00193 -0.08218 -0.04747 40 16 H 1S 0.07501 0.03004 -0.11416 0.09986 -0.18472 41 17 S 1S 0.06133 -0.01368 0.02301 0.00241 -0.00773 42 1PX -0.00255 -0.02045 0.03828 0.03064 -0.01086 43 1PY 0.21550 -0.05861 0.09881 -0.01664 0.01879 44 1PZ 0.16295 0.00993 0.02249 -0.02073 -0.00835 45 1D 0 0.08482 -0.00306 0.01764 0.00178 -0.01064 46 1D+1 -0.05073 -0.01933 -0.00142 0.01612 0.04306 47 1D-1 -0.15497 0.01959 -0.11121 0.03134 0.03481 48 1D+2 0.18534 0.02257 0.00615 -0.07861 -0.07614 49 1D-2 -0.03944 -0.00475 -0.08037 0.01990 -0.05405 50 18 O 1S 0.02709 0.00565 0.00027 -0.00541 -0.00038 51 1PX -0.00643 0.00139 -0.00831 -0.00551 0.01528 52 1PY -0.10406 0.01969 -0.05523 0.01340 0.00142 53 1PZ 0.02391 0.01714 -0.01067 -0.01049 0.00188 54 19 O 1S 0.11411 -0.00391 0.03710 -0.01922 -0.02170 55 1PX 0.42241 -0.12079 0.08105 -0.07695 0.00189 56 1PY 0.23371 0.00235 0.10946 0.00087 -0.04032 57 1PZ -0.15895 0.00857 -0.03362 0.03070 0.02158 41 42 43 44 45 V V V V V Eigenvalues -- 0.17443 0.17826 0.18009 0.18555 0.19296 1 1 C 1S -0.05106 -0.05495 0.11255 0.35590 0.02617 2 1PX -0.30828 0.34938 -0.21185 0.02350 -0.01553 3 1PY 0.13521 0.00912 -0.08944 -0.31187 -0.04005 4 1PZ 0.03824 -0.06330 0.03304 0.02250 0.04319 5 2 C 1S 0.03257 0.32831 -0.11777 -0.17296 -0.00605 6 1PX -0.08101 0.22488 -0.22792 -0.21952 -0.04709 7 1PY -0.30552 -0.13098 -0.05607 -0.07745 -0.08510 8 1PZ 0.03960 -0.01106 0.07082 0.04816 -0.08342 9 3 C 1S -0.07552 -0.29681 0.10332 -0.13053 -0.06453 10 1PX 0.05664 -0.27297 0.15651 -0.22770 -0.01104 11 1PY -0.27578 -0.13062 -0.10977 0.12847 -0.00920 12 1PZ 0.03706 0.01118 -0.09447 0.04506 0.03940 13 4 C 1S -0.00184 0.14185 0.02820 0.34224 0.03806 14 1PX 0.21943 -0.21332 0.31907 0.07897 -0.00778 15 1PY 0.04358 0.13448 0.00274 0.31527 0.03161 16 1PZ -0.04878 0.03962 -0.02136 -0.05081 -0.01369 17 5 C 1S 0.10795 0.14248 -0.12353 -0.17583 -0.01782 18 1PX 0.11834 -0.03682 0.22557 0.30317 0.01272 19 1PY 0.44992 0.18051 0.02224 0.09927 0.03724 20 1PZ -0.05699 -0.01734 -0.05040 -0.05526 -0.00013 21 6 C 1S -0.07628 -0.18735 0.04763 -0.18017 -0.03728 22 1PX -0.16231 0.22137 -0.03060 0.28401 0.00299 23 1PY 0.49742 0.12523 -0.00564 -0.13504 0.00059 24 1PZ -0.01970 -0.04405 0.01041 -0.03310 -0.01346 25 7 H 1S -0.08185 0.00240 0.01830 0.02245 0.03082 26 8 H 1S 0.08397 -0.00326 -0.00703 0.05326 0.00284 27 9 H 1S 0.08040 0.02362 -0.08555 -0.05746 0.02537 28 10 H 1S -0.00961 -0.12476 -0.00617 -0.05995 0.02451 29 11 C 1S 0.04704 0.07278 0.02236 -0.03719 0.03648 30 1PX -0.01524 -0.01554 0.00405 -0.00164 0.01105 31 1PY -0.10097 0.01877 0.21031 -0.08548 -0.00994 32 1PZ -0.12159 0.28034 0.42904 -0.12094 -0.02882 33 12 H 1S 0.07764 -0.34354 -0.42627 0.13570 -0.00072 34 13 C 1S -0.04371 -0.07938 -0.01547 -0.01226 0.06549 35 1PX 0.08234 -0.00354 0.00266 0.05200 0.15849 36 1PY -0.04929 -0.06955 0.05111 0.03384 0.18557 37 1PZ -0.03707 0.01586 -0.00305 -0.07809 0.57997 38 14 H 1S 0.03627 0.10230 -0.00620 -0.05958 0.44338 39 15 H 1S 0.08690 0.10568 -0.02496 0.03363 -0.56641 40 16 H 1S -0.20447 0.10468 0.40484 -0.10093 -0.04891 41 17 S 1S 0.00012 0.00723 0.00718 0.00268 -0.00363 42 1PX -0.00204 -0.00537 -0.02295 0.02220 -0.00910 43 1PY 0.02256 -0.00267 -0.00954 0.00715 -0.01402 44 1PZ 0.01773 -0.01732 -0.03499 0.01389 0.01721 45 1D 0 -0.00062 -0.00517 -0.01225 0.01054 -0.00147 46 1D+1 -0.04136 0.09256 0.18464 -0.14840 0.06214 47 1D-1 -0.06133 -0.03859 -0.04926 -0.02814 0.12709 48 1D+2 0.03119 -0.00142 0.01981 0.04198 -0.13003 49 1D-2 -0.05880 0.00460 0.01578 0.04628 0.01658 50 18 O 1S 0.00418 -0.00516 -0.00936 0.00258 0.00536 51 1PX -0.00724 0.02161 0.04642 -0.03903 0.01592 52 1PY -0.02153 -0.00939 -0.00695 -0.00595 0.02941 53 1PZ 0.00676 -0.01081 -0.01845 0.00315 0.01400 54 19 O 1S 0.01397 -0.00099 0.00848 0.01574 -0.00827 55 1PX 0.03245 0.00005 0.00391 0.02924 -0.01794 56 1PY 0.01510 0.00383 0.00036 0.01869 0.00811 57 1PZ -0.01659 -0.00162 -0.00584 -0.00999 -0.05401 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20222 0.20677 0.20926 0.21088 1 1 C 1S 0.30411 0.06468 0.10952 -0.27141 -0.07542 2 1PX 0.10407 -0.01483 0.05935 0.10443 -0.02059 3 1PY -0.07383 0.08513 -0.09054 -0.33397 -0.05998 4 1PZ -0.01329 0.00162 0.00060 0.01582 0.00899 5 2 C 1S -0.00563 -0.02191 -0.07097 0.09684 0.01372 6 1PX -0.15135 -0.03217 -0.11731 0.02932 0.03826 7 1PY -0.07242 0.05063 0.13278 0.11301 -0.03585 8 1PZ 0.03658 -0.02407 -0.00170 -0.01691 -0.00226 9 3 C 1S 0.00949 0.06803 0.04851 0.11845 0.00508 10 1PX 0.13115 -0.00153 0.11407 0.00878 -0.12606 11 1PY -0.09512 -0.01767 0.10964 -0.14827 -0.07099 12 1PZ -0.01252 0.01413 -0.02660 0.01300 0.04322 13 4 C 1S -0.25845 0.00154 -0.18353 -0.25826 0.06569 14 1PX -0.14623 -0.00008 -0.01464 0.14421 0.02386 15 1PY -0.13055 -0.06868 0.10959 0.22373 0.02550 16 1PZ 0.03840 0.00378 -0.00826 -0.04196 -0.01018 17 5 C 1S 0.45531 0.07124 0.06174 -0.05606 -0.04949 18 1PX -0.06885 0.04575 -0.02527 -0.05110 0.00857 19 1PY 0.05101 -0.06270 -0.03263 0.09660 0.03944 20 1PZ 0.00366 -0.00131 0.00698 -0.00077 -0.00356 21 6 C 1S -0.39711 0.05146 -0.17965 -0.15564 0.06728 22 1PX 0.10783 0.02488 -0.02503 -0.05953 0.05353 23 1PY 0.07285 0.01552 -0.10290 -0.00429 0.05584 24 1PZ -0.02123 -0.00773 0.01358 0.01022 -0.01411 25 7 H 1S -0.17558 -0.13729 -0.01518 0.48457 0.10694 26 8 H 1S 0.06515 -0.07341 0.24750 0.40288 -0.03719 27 9 H 1S -0.27978 -0.12268 -0.05173 0.12043 0.05278 28 10 H 1S 0.19784 -0.06463 0.20252 0.15942 -0.11925 29 11 C 1S -0.12940 -0.19653 0.12722 -0.09183 -0.36019 30 1PX 0.00410 -0.05990 0.12119 -0.10874 -0.02157 31 1PY 0.15881 0.15398 -0.15040 0.05743 0.13843 32 1PZ -0.04193 -0.01584 -0.02998 0.01894 -0.15057 33 12 H 1S 0.13976 0.15372 -0.06727 0.03881 0.36024 34 13 C 1S 0.10375 -0.36237 -0.26090 -0.04351 -0.09847 35 1PX -0.01185 0.03617 -0.02123 -0.05884 0.07289 36 1PY 0.14833 -0.24945 -0.14428 0.02051 -0.06889 37 1PZ -0.05277 0.18725 0.07681 0.00893 -0.04798 38 14 H 1S -0.15719 0.48119 0.27251 0.01149 0.05280 39 15 H 1S -0.12388 0.28338 0.22036 0.00693 0.11278 40 16 H 1S 0.18519 0.24649 -0.21207 0.09232 0.27036 41 17 S 1S -0.00289 -0.02070 0.01509 -0.01205 0.03712 42 1PX -0.00194 0.04263 -0.03363 0.01954 -0.02036 43 1PY -0.00575 0.00415 -0.01522 0.01460 0.00246 44 1PZ -0.00383 -0.00941 0.02730 -0.01590 0.04618 45 1D 0 0.00937 -0.01343 -0.01923 -0.00203 0.11648 46 1D+1 0.00236 -0.38087 0.41451 -0.23728 0.59551 47 1D-1 0.07892 -0.12803 -0.29061 0.06974 0.29533 48 1D+2 0.03574 0.12712 -0.03621 0.00802 -0.07758 49 1D-2 0.06713 0.18056 -0.33822 0.13915 -0.04938 50 18 O 1S -0.00114 -0.00040 0.00367 -0.00178 -0.00417 51 1PX -0.00064 -0.09333 0.09330 -0.05291 0.11279 52 1PY 0.02212 -0.02773 -0.06352 0.01267 0.06131 53 1PZ -0.00218 0.00766 -0.00204 0.00277 -0.03294 54 19 O 1S 0.00694 -0.00503 0.00173 -0.00834 -0.00184 55 1PX 0.00825 -0.01354 0.01164 -0.00011 0.05346 56 1PY 0.00379 0.00590 -0.03108 0.00089 0.11380 57 1PZ 0.00119 -0.02876 -0.02968 0.01193 -0.02259 51 52 53 54 55 V V V V V Eigenvalues -- 0.21696 0.22032 0.22254 0.22630 0.22876 1 1 C 1S 0.05710 0.22134 0.19282 -0.04464 -0.01995 2 1PX 0.00733 0.20003 -0.06722 0.04584 0.00344 3 1PY 0.06487 0.14191 0.11294 0.33108 -0.01209 4 1PZ -0.01098 -0.04714 -0.00009 -0.03829 0.00291 5 2 C 1S -0.03299 0.08562 0.01165 0.17379 -0.00893 6 1PX -0.02236 -0.01748 -0.10185 0.13445 0.01619 7 1PY 0.02000 -0.00233 -0.14112 -0.13559 0.02173 8 1PZ 0.01246 0.00325 0.03012 -0.01071 -0.01331 9 3 C 1S 0.01066 0.07256 -0.04651 -0.13588 0.02993 10 1PX 0.04877 0.04639 0.07598 -0.15381 0.00477 11 1PY 0.04077 -0.12979 -0.13917 -0.14761 0.01253 12 1PZ -0.01745 0.00466 -0.00083 0.04295 0.01492 13 4 C 1S -0.01510 0.01539 -0.33765 0.02246 -0.00376 14 1PX 0.01255 0.18879 -0.03401 0.04656 0.00559 15 1PY 0.02545 -0.10292 0.24135 0.33862 -0.01648 16 1PZ -0.00339 -0.02159 -0.01450 -0.03903 -0.00465 17 5 C 1S 0.01174 -0.34651 -0.07650 -0.09008 0.00459 18 1PX 0.06386 -0.25409 -0.23262 0.27804 -0.00351 19 1PY -0.04549 0.25065 -0.15938 -0.22674 0.00902 20 1PZ -0.00676 0.01985 0.05251 -0.02469 0.00114 21 6 C 1S -0.06365 -0.21770 0.28710 0.04839 -0.00416 22 1PX -0.10397 -0.01254 0.31059 -0.33237 -0.00333 23 1PY -0.07447 -0.24078 -0.02770 -0.20428 0.00920 24 1PZ 0.02513 0.02485 -0.04877 0.07286 -0.00085 25 7 H 1S -0.10449 -0.28695 -0.21127 -0.23817 0.02430 26 8 H 1S 0.04434 -0.09349 0.42883 0.26118 -0.00602 27 9 H 1S -0.07908 0.53282 0.13685 -0.23580 0.00334 28 10 H 1S 0.15993 0.24873 -0.42543 0.29465 0.00152 29 11 C 1S 0.23644 -0.06995 0.02295 -0.11267 0.06626 30 1PX -0.05106 -0.03910 -0.00173 -0.02963 -0.04613 31 1PY -0.10195 0.04078 0.01248 0.04844 -0.09766 32 1PZ 0.05325 -0.00049 0.00243 -0.03041 -0.06709 33 12 H 1S -0.19674 0.04384 -0.01665 0.08861 -0.00023 34 13 C 1S -0.17444 -0.02473 0.01036 0.07776 0.05090 35 1PX 0.08645 -0.02298 0.01786 -0.00044 -0.03434 36 1PY -0.08788 0.02486 0.03277 0.03150 -0.00822 37 1PZ -0.06073 -0.00439 -0.00400 -0.01037 0.04852 38 14 H 1S 0.09689 0.00489 -0.01151 -0.05909 0.00063 39 15 H 1S 0.17244 0.01309 -0.01941 -0.05311 -0.04601 40 16 H 1S -0.19954 0.07252 -0.02056 0.07871 -0.12347 41 17 S 1S 0.02439 -0.00223 -0.00122 -0.00188 -0.01074 42 1PX -0.01677 0.00306 -0.00229 0.00423 -0.00178 43 1PY 0.04590 0.00500 -0.00178 0.00529 0.02211 44 1PZ 0.02591 -0.00384 -0.00017 -0.00221 -0.00257 45 1D 0 0.12624 -0.00050 0.00635 -0.01221 -0.02828 46 1D+1 -0.01248 -0.00956 -0.01415 0.03405 0.36726 47 1D-1 0.74785 -0.01635 0.07141 -0.11128 -0.23838 48 1D+2 0.07257 -0.00060 0.07393 -0.08198 0.49348 49 1D-2 0.20001 0.03481 0.01667 0.05714 0.70697 50 18 O 1S -0.00225 -0.00105 0.00021 -0.00049 0.00033 51 1PX 0.00002 -0.00346 -0.00162 0.00313 0.06053 52 1PY 0.13159 -0.00287 0.01389 -0.01866 -0.04002 53 1PZ -0.01302 -0.00170 0.00102 -0.00142 -0.00141 54 19 O 1S -0.00386 -0.00051 0.00520 -0.00186 -0.01119 55 1PX 0.08834 0.00518 0.00563 -0.00964 -0.09872 56 1PY 0.15433 -0.00112 0.00498 -0.00405 0.00218 57 1PZ -0.02227 0.00166 -0.00913 0.01499 0.01531 56 57 V V Eigenvalues -- 0.23400 0.26677 1 1 C 1S -0.03330 0.00010 2 1PX 0.02103 -0.00006 3 1PY 0.02398 0.00062 4 1PZ -0.00311 0.00064 5 2 C 1S 0.03270 0.00312 6 1PX 0.03761 -0.00293 7 1PY 0.00765 0.00122 8 1PZ -0.01581 -0.00303 9 3 C 1S 0.01723 -0.00380 10 1PX -0.06935 0.01396 11 1PY -0.02272 0.00178 12 1PZ 0.01085 0.00316 13 4 C 1S 0.03092 -0.00365 14 1PX 0.01932 -0.00164 15 1PY 0.02768 -0.00315 16 1PZ -0.00533 -0.00050 17 5 C 1S -0.02201 0.00197 18 1PX 0.03743 -0.00218 19 1PY -0.00226 -0.00081 20 1PZ -0.00603 0.00064 21 6 C 1S -0.00551 0.00033 22 1PX -0.04519 0.00062 23 1PY -0.01721 0.00057 24 1PZ 0.00827 -0.00026 25 7 H 1S 0.00401 0.00032 26 8 H 1S -0.00127 0.00150 27 9 H 1S -0.01113 -0.00023 28 10 H 1S 0.04137 -0.00073 29 11 C 1S -0.12674 0.05768 30 1PX 0.03520 -0.04082 31 1PY -0.06247 0.03143 32 1PZ 0.05631 -0.02493 33 12 H 1S 0.02448 -0.01018 34 13 C 1S 0.07600 0.02284 35 1PX -0.05767 -0.02418 36 1PY 0.02116 0.00300 37 1PZ 0.08234 0.02710 38 14 H 1S 0.00338 -0.00011 39 15 H 1S -0.07597 -0.01541 40 16 H 1S 0.05114 -0.01760 41 17 S 1S -0.01082 0.06505 42 1PX 0.03920 -0.05888 43 1PY -0.13726 -0.01565 44 1PZ -0.02920 -0.24630 45 1D 0 0.02943 0.86991 46 1D+1 -0.04923 -0.04346 47 1D-1 0.17035 -0.13919 48 1D+2 0.78692 -0.02386 49 1D-2 -0.46750 0.00943 50 18 O 1S -0.00470 -0.13140 51 1PX -0.00881 -0.00694 52 1PY 0.05434 0.00775 53 1PZ -0.00669 -0.34269 54 19 O 1S 0.02138 0.01630 55 1PX -0.09398 -0.03484 56 1PY -0.14614 -0.07580 57 1PZ -0.07803 -0.03603 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10518 2 1PX 0.00880 0.97016 3 1PY 0.06901 0.00077 1.06470 4 1PZ -0.00663 0.00539 -0.00519 1.00211 5 2 C 1S 0.29550 -0.44176 -0.20883 0.09385 1.10259 6 1PX 0.43054 -0.47067 -0.26960 0.20505 -0.02061 7 1PY 0.19535 -0.26768 -0.01937 0.10845 0.01067 8 1PZ -0.08942 0.20849 0.10773 0.60149 0.00638 9 3 C 1S -0.00606 0.01312 0.01589 -0.00409 0.30997 10 1PX 0.00155 -0.00231 -0.01815 0.00393 0.01868 11 1PY -0.00282 0.01256 0.01233 -0.00451 0.49013 12 1PZ 0.00023 0.00125 0.00313 0.01026 -0.04502 13 4 C 1S -0.02403 -0.00061 0.01665 -0.00105 -0.00768 14 1PX -0.00325 -0.03126 -0.00178 -0.04984 0.01344 15 1PY -0.01707 -0.00186 0.00641 -0.02912 -0.01899 16 1PZ 0.00118 -0.04738 -0.03133 -0.31928 0.00050 17 5 C 1S 0.00137 -0.00003 0.01074 -0.00096 -0.02365 18 1PX 0.00812 0.00805 0.00897 -0.00168 0.01051 19 1PY -0.00560 -0.02088 0.01707 0.00140 -0.01113 20 1PZ -0.00117 0.00082 -0.00250 0.00423 -0.00198 21 6 C 1S 0.29323 0.39589 -0.28790 -0.03733 -0.00106 22 1PX -0.41130 -0.37884 0.35574 0.13981 0.01663 23 1PY 0.27438 0.35777 -0.13495 0.01758 -0.00092 24 1PZ 0.04273 0.13926 0.01848 0.65856 -0.00385 25 7 H 1S 0.56903 0.05608 0.79305 -0.08474 -0.01542 26 8 H 1S 0.01019 -0.00152 -0.00538 0.00072 0.04511 27 9 H 1S 0.04378 0.05035 -0.03776 -0.00426 0.00667 28 10 H 1S -0.01949 -0.01196 0.01439 0.00009 0.04617 29 11 C 1S 0.01963 -0.02687 -0.01568 0.00705 -0.00864 30 1PX 0.03538 -0.05025 -0.02580 0.00499 -0.02298 31 1PY 0.01955 -0.02522 -0.01244 0.00841 -0.01980 32 1PZ -0.00660 0.00783 0.00448 -0.01165 0.00265 33 12 H 1S -0.00006 -0.00074 -0.00043 -0.00412 0.01262 34 13 C 1S -0.02938 0.02728 -0.00729 0.00025 0.24825 35 1PX -0.00446 -0.00687 0.00858 -0.01357 0.35909 36 1PY 0.01101 -0.03347 -0.00553 -0.00284 -0.33008 37 1PZ -0.00630 0.00344 -0.00554 -0.03565 -0.00658 38 14 H 1S 0.00303 0.00292 0.00327 0.06015 -0.01423 39 15 H 1S -0.00582 -0.00564 -0.00120 -0.04892 -0.01032 40 16 H 1S -0.00368 0.00530 0.00304 0.00113 0.03098 41 17 S 1S 0.00974 -0.01313 -0.00546 -0.00270 -0.00619 42 1PX 0.00154 -0.00332 -0.00451 0.00012 -0.03021 43 1PY -0.00398 0.00396 -0.00207 -0.00606 -0.00716 44 1PZ 0.00080 -0.00045 -0.00124 0.00105 -0.01019 45 1D 0 -0.00224 0.00315 0.00082 0.00191 -0.00386 46 1D+1 -0.00068 0.00045 -0.00056 -0.00006 -0.01143 47 1D-1 -0.00245 0.00256 -0.00044 -0.00070 -0.00693 48 1D+2 0.00382 -0.00490 -0.00171 0.00079 -0.00173 49 1D-2 0.00296 -0.00404 -0.00094 -0.00087 -0.00551 50 18 O 1S -0.00082 0.00128 0.00023 0.00078 -0.00218 51 1PX 0.00093 0.00005 0.00111 0.00353 0.01005 52 1PY 0.00458 -0.00483 -0.00021 0.00317 0.00180 53 1PZ -0.00476 0.00713 0.00268 0.00430 -0.00043 54 19 O 1S 0.01040 -0.01409 -0.00080 0.00161 0.01817 55 1PX 0.04429 -0.05229 -0.01573 -0.00190 -0.05667 56 1PY 0.00481 -0.00750 0.00023 -0.00329 0.04590 57 1PZ -0.01659 0.02009 0.00273 0.00023 -0.00958 6 7 8 9 10 6 1PX 0.97857 7 1PY 0.00240 0.98098 8 1PZ 0.00695 0.00364 1.03072 9 3 C 1S -0.05258 -0.48878 0.05181 1.07825 10 1PX 0.12646 -0.02351 0.09266 0.00791 0.91971 11 1PY -0.06415 -0.60528 0.13001 0.00279 -0.02068 12 1PZ 0.09211 0.12305 0.63802 -0.00270 0.00908 13 4 C 1S -0.00047 0.01074 -0.00149 0.29614 0.39554 14 1PX 0.00241 -0.02119 0.00521 -0.40961 -0.37686 15 1PY 0.01854 0.01934 -0.00334 0.28454 0.35197 16 1PZ -0.00026 0.00328 0.01546 0.03913 0.13779 17 5 C 1S -0.01494 0.00673 0.00172 -0.00307 -0.00049 18 1PX -0.00855 -0.01716 -0.05106 0.01933 0.00661 19 1PY -0.02185 -0.01418 -0.02435 -0.00131 0.00601 20 1PZ -0.04914 -0.02833 -0.31811 -0.00307 -0.00241 21 6 C 1S -0.00383 -0.00014 0.00053 -0.02453 -0.01471 22 1PX 0.01363 0.01912 -0.00738 0.01368 -0.00506 23 1PY -0.00968 0.00505 -0.00128 0.00905 0.00971 24 1PZ -0.00437 -0.00569 -0.02086 -0.00180 -0.05542 25 7 H 1S -0.02654 -0.00391 0.00414 0.04591 0.00001 26 8 H 1S -0.00757 -0.05908 0.00711 -0.01364 -0.02479 27 9 H 1S 0.00643 -0.00200 -0.00076 0.04715 0.05028 28 10 H 1S 0.05610 0.02640 -0.01180 0.00695 0.00754 29 11 C 1S 0.00095 0.02371 -0.00176 0.24644 -0.38271 30 1PX 0.01811 0.02532 -0.01300 0.42025 -0.48400 31 1PY -0.01294 0.04035 -0.00732 0.23578 -0.32819 32 1PZ -0.00555 -0.01489 -0.04617 -0.10627 0.15968 33 12 H 1S -0.01193 -0.02213 -0.06669 0.00976 -0.00551 34 13 C 1S -0.35397 0.25431 0.02748 -0.00337 0.00251 35 1PX -0.36026 0.35429 0.04344 -0.02474 0.00854 36 1PY 0.41792 -0.21839 -0.02489 0.01151 0.01405 37 1PZ 0.01501 -0.00646 0.13419 0.00384 -0.00942 38 14 H 1S 0.01700 -0.01583 -0.03479 0.01934 0.01184 39 15 H 1S 0.02192 -0.00274 0.02553 0.02397 -0.00279 40 16 H 1S 0.00480 -0.04178 0.04571 0.00808 -0.01194 41 17 S 1S 0.00336 0.00047 0.00167 0.01516 -0.01948 42 1PX 0.02375 0.00704 0.02434 -0.00202 0.00142 43 1PY 0.00268 -0.02407 -0.01045 0.01767 -0.03228 44 1PZ 0.00716 -0.01009 -0.00329 0.00274 0.00295 45 1D 0 0.00390 -0.00732 -0.00805 -0.00406 0.01109 46 1D+1 0.01082 0.00067 0.00458 -0.00719 0.01066 47 1D-1 0.00733 -0.01005 0.00039 0.00905 -0.01106 48 1D+2 -0.00042 0.00377 -0.00621 0.01545 -0.03087 49 1D-2 0.00850 -0.01275 -0.00681 0.00577 -0.00585 50 18 O 1S 0.00121 -0.00228 -0.00040 -0.00166 0.00264 51 1PX -0.01175 -0.00439 -0.01113 -0.01113 0.01038 52 1PY -0.00085 0.00719 0.00708 -0.01523 0.01607 53 1PZ -0.00084 -0.00486 -0.00508 -0.01159 0.01613 54 19 O 1S -0.01294 0.02640 -0.00272 -0.01313 0.00982 55 1PX 0.06315 -0.04677 -0.01209 -0.02069 0.00407 56 1PY -0.04075 0.04395 -0.00148 0.01697 -0.02426 57 1PZ 0.00029 -0.01457 -0.01433 0.02487 -0.01953 11 12 13 14 15 11 1PY 0.93783 12 1PZ 0.00277 0.96115 13 4 C 1S -0.27040 -0.04010 1.10919 14 1PX 0.35598 0.13521 -0.00644 0.98327 15 1PY -0.13048 0.01209 -0.06577 0.00942 1.07183 16 1PZ 0.01379 0.61949 0.00803 0.00798 -0.00454 17 5 C 1S 0.00234 -0.00013 0.29333 0.43186 0.21594 18 1PX -0.02252 0.00100 -0.44495 -0.46903 -0.27050 19 1PY 0.00556 -0.00108 -0.19895 -0.27172 -0.02436 20 1PZ 0.00520 -0.00227 0.09113 0.21371 0.10767 21 6 C 1S -0.00434 0.00269 0.00153 -0.00266 -0.01091 22 1PX 0.00599 -0.05324 0.00853 0.01084 -0.00858 23 1PY -0.01919 -0.03001 0.00536 0.02202 0.01705 24 1PZ -0.03023 -0.31550 -0.00174 -0.00650 -0.00157 25 7 H 1S 0.05892 -0.00541 0.00917 0.00062 0.00457 26 8 H 1S 0.00255 0.00285 0.56862 -0.05656 -0.79314 27 9 H 1S -0.03649 -0.00503 -0.01923 -0.01631 -0.01169 28 10 H 1S 0.00274 -0.00137 0.04355 0.05524 0.02839 29 11 C 1S -0.18687 0.07770 -0.02081 0.01811 0.00775 30 1PX -0.30217 0.14728 -0.02913 0.02547 -0.02229 31 1PY -0.07294 0.07179 0.01109 0.01108 -0.00487 32 1PZ 0.07727 0.11349 0.00854 -0.01574 -0.00469 33 12 H 1S -0.00536 0.04291 0.00517 -0.01700 0.00051 34 13 C 1S -0.00898 0.00486 0.01962 -0.02510 0.01985 35 1PX -0.03917 -0.01330 0.03182 -0.03991 0.03202 36 1PY 0.02069 -0.01333 -0.02492 0.03107 -0.02147 37 1PZ 0.00293 -0.03916 -0.00183 0.00079 -0.00285 38 14 H 1S 0.03128 0.06340 -0.00453 0.00639 -0.00400 39 15 H 1S 0.03341 -0.06044 -0.00424 0.00460 -0.00468 40 16 H 1S -0.01909 -0.02134 -0.01318 0.01587 -0.01009 41 17 S 1S -0.01883 0.00776 0.00609 -0.00698 0.00245 42 1PX 0.01843 -0.01753 0.03753 -0.03380 0.02167 43 1PY 0.00426 -0.00617 -0.01920 0.02324 -0.01550 44 1PZ 0.00200 0.00751 0.00312 -0.00513 -0.00097 45 1D 0 0.00589 0.00382 -0.00120 -0.00048 -0.00192 46 1D+1 0.00794 -0.00306 0.00947 -0.00902 0.00481 47 1D-1 -0.00051 0.00217 -0.00685 0.00796 -0.00433 48 1D+2 -0.01067 0.00218 -0.00122 0.00421 -0.00241 49 1D-2 -0.00409 0.00473 -0.00782 0.00704 -0.00520 50 18 O 1S 0.00299 0.00100 0.00082 -0.00122 0.00015 51 1PX -0.00141 0.00635 -0.01047 0.00914 -0.00537 52 1PY 0.00017 -0.00483 0.00819 -0.00957 0.00791 53 1PZ 0.01270 0.00315 -0.00100 0.00017 -0.00053 54 19 O 1S -0.00718 -0.00193 0.00494 -0.00632 0.00599 55 1PX -0.02011 -0.00477 -0.00279 0.00310 -0.00021 56 1PY -0.01677 0.00097 0.00557 -0.00466 0.00141 57 1PZ 0.00716 0.01127 -0.00592 0.00772 -0.00686 16 17 18 19 20 16 1PZ 1.03692 17 5 C 1S -0.09034 1.10460 18 1PX 0.21390 0.05970 1.02899 19 1PY 0.10847 -0.03781 -0.04272 1.00156 20 1PZ 0.63807 -0.00568 -0.00305 0.00520 0.98389 21 6 C 1S 0.00138 0.28859 0.02877 0.48794 -0.04879 22 1PX -0.00330 -0.04207 0.11131 -0.04093 0.09151 23 1PY -0.00525 -0.48678 -0.05004 -0.63157 0.12492 24 1PZ -0.01032 0.05179 0.09274 0.12332 0.62243 25 7 H 1S -0.00019 0.04454 0.00225 0.06345 -0.00579 26 8 H 1S 0.07998 -0.01531 0.01482 0.00350 -0.00337 27 9 H 1S 0.00330 0.57122 0.65102 -0.45785 -0.06593 28 10 H 1S -0.01171 -0.01813 0.00158 -0.01974 0.00101 29 11 C 1S -0.00396 0.02425 -0.03422 -0.01348 0.00761 30 1PX -0.00684 0.03341 -0.04502 -0.02166 0.00735 31 1PY -0.00798 0.01298 -0.02206 -0.00811 0.00073 32 1PZ -0.04029 -0.00967 0.01174 0.00466 -0.01461 33 12 H 1S -0.06250 0.00131 -0.00256 -0.00097 -0.00311 34 13 C 1S 0.00061 0.00428 -0.00263 -0.00090 -0.00227 35 1PX 0.00752 0.00568 0.00037 0.00207 0.00944 36 1PY -0.00089 -0.00755 0.00450 -0.00066 0.00565 37 1PZ -0.00907 0.00007 0.00400 0.00211 0.02648 38 14 H 1S 0.00292 -0.00135 -0.00612 -0.00416 -0.04192 39 15 H 1S -0.00340 -0.00170 0.00755 0.00354 0.03484 40 16 H 1S 0.03348 0.00468 -0.00645 -0.00106 0.00319 41 17 S 1S 0.00509 0.00057 -0.00014 -0.00104 0.00181 42 1PX 0.03541 -0.00762 0.01189 0.00389 0.00109 43 1PY -0.01930 0.00354 -0.00667 -0.00152 0.00632 44 1PZ -0.00736 -0.00091 0.00107 -0.00010 -0.00222 45 1D 0 -0.00700 -0.00069 0.00064 0.00007 -0.00295 46 1D+1 0.00536 -0.00252 0.00360 0.00129 -0.00019 47 1D-1 -0.00253 0.00127 -0.00229 -0.00086 0.00063 48 1D+2 -0.00259 0.00178 -0.00332 -0.00091 0.00105 49 1D-2 -0.00686 0.00115 -0.00182 -0.00092 0.00027 50 18 O 1S -0.00171 -0.00038 0.00040 0.00013 -0.00087 51 1PX -0.00990 0.00179 -0.00333 -0.00120 -0.00387 52 1PY 0.01035 -0.00175 0.00313 0.00091 -0.00122 53 1PZ -0.00545 -0.00091 0.00058 0.00045 -0.00462 54 19 O 1S 0.00425 -0.00038 0.00110 0.00035 -0.00008 55 1PX -0.00425 -0.00163 0.00076 -0.00099 0.00590 56 1PY 0.00272 0.00190 -0.00149 -0.00006 0.00275 57 1PZ -0.00339 0.00146 -0.00326 -0.00120 -0.00467 21 22 23 24 25 21 6 C 1S 1.10439 22 1PX 0.06463 1.04548 23 1PY 0.02735 0.03539 0.99289 24 1PZ -0.01239 -0.00786 -0.00407 1.01526 25 7 H 1S -0.01604 0.01554 -0.00818 -0.00267 0.85236 26 8 H 1S 0.04434 -0.00655 -0.06318 0.00690 0.00935 27 9 H 1S -0.01865 0.00378 0.02095 -0.00327 -0.01322 28 10 H 1S 0.57158 0.70795 0.33728 -0.14686 -0.01330 29 11 C 1S 0.00461 -0.00292 0.00175 0.00013 -0.00883 30 1PX 0.00648 0.00005 -0.00173 0.00462 -0.01193 31 1PY 0.00650 -0.00296 0.00009 0.00457 -0.01013 32 1PZ -0.00219 0.00654 0.00191 0.03069 0.00374 33 12 H 1S -0.00083 0.00799 0.00442 0.04347 0.00182 34 13 C 1S 0.02606 -0.03455 0.02122 0.00531 -0.01433 35 1PX 0.02559 -0.03030 0.02190 -0.00250 -0.00702 36 1PY -0.02380 0.03304 -0.02111 -0.00806 0.01976 37 1PZ 0.00099 -0.00405 -0.00017 -0.01017 -0.00288 38 14 H 1S -0.00030 0.00106 -0.00087 0.00257 0.00918 39 15 H 1S 0.00177 -0.00272 0.00027 -0.00170 0.01410 40 16 H 1S -0.00080 -0.00297 -0.00362 -0.02540 0.00589 41 17 S 1S -0.00100 0.00168 -0.00121 -0.00178 -0.00046 42 1PX -0.00160 -0.00225 -0.00154 -0.02178 -0.00289 43 1PY 0.00128 0.00005 0.00016 0.01000 0.00040 44 1PZ -0.00065 0.00126 -0.00024 0.00494 0.00033 45 1D 0 -0.00022 0.00079 0.00028 0.00485 0.00038 46 1D+1 -0.00064 -0.00008 -0.00038 -0.00364 -0.00053 47 1D-1 0.00026 -0.00020 -0.00019 0.00091 0.00003 48 1D+2 0.00032 0.00072 -0.00030 0.00213 -0.00076 49 1D-2 -0.00107 0.00251 -0.00104 0.00367 0.00144 50 18 O 1S -0.00006 0.00004 0.00009 0.00103 0.00008 51 1PX 0.00017 0.00109 0.00058 0.00775 0.00120 52 1PY -0.00130 0.00049 -0.00064 -0.00671 0.00021 53 1PZ 0.00018 -0.00020 0.00077 0.00396 0.00053 54 19 O 1S -0.00059 0.00153 0.00005 -0.00202 0.00120 55 1PX -0.01179 0.01750 -0.00959 0.00148 0.00808 56 1PY 0.00319 -0.00313 0.00243 -0.00055 -0.00254 57 1PZ 0.00301 -0.00372 0.00196 0.00622 -0.00245 26 27 28 29 30 26 8 H 1S 0.84793 27 9 H 1S -0.01354 0.85440 28 10 H 1S -0.01237 -0.01248 0.85082 29 11 C 1S -0.01375 -0.00736 0.00541 1.13369 30 1PX -0.01280 -0.01275 0.00953 -0.06714 1.11264 31 1PY -0.01279 -0.00524 0.00346 0.00227 -0.04427 32 1PZ 0.00642 0.00330 -0.00205 -0.00382 0.01382 33 12 H 1S 0.00441 0.00068 0.00064 0.50519 -0.06077 34 13 C 1S -0.00689 0.00597 -0.00904 -0.02252 0.01161 35 1PX -0.01209 0.00786 -0.00630 0.01145 -0.04214 36 1PY 0.00939 -0.00585 0.01010 0.02421 -0.01130 37 1PZ 0.00088 -0.00016 -0.00117 -0.00886 0.01552 38 14 H 1S 0.00384 -0.00038 0.00098 -0.00218 0.00606 39 15 H 1S 0.00541 0.00015 -0.00093 0.00374 0.00063 40 16 H 1S 0.01897 -0.00333 0.00044 0.50647 -0.02667 41 17 S 1S -0.00052 0.00036 0.00206 0.07587 -0.15525 42 1PX 0.00652 0.00735 -0.00008 0.36014 -0.48461 43 1PY 0.00042 -0.00484 -0.00036 -0.18640 0.29813 44 1PZ 0.00149 0.00051 0.00011 0.05366 -0.08162 45 1D 0 0.00088 0.00012 -0.00043 -0.03137 0.04511 46 1D+1 0.00197 0.00190 -0.00022 0.07742 -0.12243 47 1D-1 -0.00018 -0.00145 -0.00015 -0.04430 0.07762 48 1D+2 -0.00070 -0.00140 0.00085 0.01792 -0.00275 49 1D-2 -0.00066 -0.00151 0.00100 -0.07720 0.11953 50 18 O 1S 0.00042 0.00024 -0.00020 0.00684 -0.00936 51 1PX -0.00215 -0.00205 0.00018 -0.12088 0.16782 52 1PY -0.00034 0.00216 0.00073 0.06291 -0.08502 53 1PZ 0.00092 0.00027 -0.00113 -0.01777 0.04114 54 19 O 1S -0.00188 0.00114 0.00160 0.01049 -0.02182 55 1PX -0.00241 -0.00193 0.00945 -0.03696 0.05328 56 1PY -0.00134 0.00044 -0.00001 0.04538 -0.06968 57 1PZ 0.00196 -0.00137 -0.00283 -0.01871 0.02060 31 32 33 34 35 31 1PY 1.16923 32 1PZ 0.02045 1.19142 33 12 H 1S -0.11918 0.81398 0.80516 34 13 C 1S -0.02271 0.01303 0.00295 1.09746 35 1PX 0.00737 -0.01432 -0.00200 0.05992 0.82933 36 1PY 0.02059 -0.01574 -0.00262 0.09349 -0.06074 37 1PZ -0.00916 0.00914 0.00714 -0.04503 0.09505 38 14 H 1S -0.00328 -0.00564 -0.00913 0.52934 -0.18364 39 15 H 1S -0.00275 0.00179 0.00902 0.52295 0.14188 40 16 H 1S -0.72988 -0.39179 0.04162 0.00513 0.00388 41 17 S 1S 0.11646 -0.07023 -0.01018 0.05135 -0.08970 42 1PX 0.41037 -0.20452 0.00055 -0.00310 0.04381 43 1PY -0.10535 0.11051 -0.00584 0.02521 0.04050 44 1PZ 0.05821 0.08077 0.06225 0.01636 -0.00191 45 1D 0 -0.02748 0.07311 0.04204 -0.01105 0.02767 46 1D+1 0.09638 -0.00808 0.01995 -0.00564 0.02094 47 1D-1 -0.04337 -0.00298 -0.01710 -0.00651 0.04138 48 1D+2 0.06291 -0.01108 -0.00761 0.00610 -0.02306 49 1D-2 -0.06785 0.04945 0.00396 0.01563 -0.02290 50 18 O 1S 0.00576 0.02212 0.02155 -0.00556 0.01222 51 1PX -0.13208 0.06587 0.01856 -0.00426 -0.01900 52 1PY 0.02719 -0.03757 -0.01110 0.00125 -0.04752 53 1PZ -0.03525 0.06026 0.05570 -0.02789 0.04885 54 19 O 1S -0.00271 -0.01527 -0.00200 0.08066 -0.25135 55 1PX -0.02403 0.01655 -0.00415 0.34204 -0.50372 56 1PY 0.07181 -0.01599 0.00102 0.11989 -0.26636 57 1PZ 0.01138 -0.00393 -0.01693 -0.14171 0.30804 36 37 38 39 40 36 1PY 0.99120 37 1PZ 0.05462 1.10142 38 14 H 1S 0.27491 -0.75204 0.85291 39 15 H 1S 0.60287 0.54134 0.00184 0.84478 40 16 H 1S -0.00005 -0.00095 0.00846 0.00518 0.80713 41 17 S 1S -0.04453 0.04576 0.00016 0.01623 0.00572 42 1PX 0.02805 -0.01203 0.00841 0.04204 -0.01586 43 1PY 0.04694 0.02152 -0.00662 0.09957 -0.04682 44 1PZ 0.01061 0.00480 0.02278 0.01400 -0.02602 45 1D 0 0.01974 -0.01498 0.02037 -0.00223 -0.02170 46 1D+1 0.01575 -0.00601 0.00304 0.01036 -0.01959 47 1D-1 0.03252 -0.01054 0.00562 0.02602 0.00967 48 1D+2 -0.01712 0.00567 0.00577 -0.01637 -0.02862 49 1D-2 -0.02035 0.00628 0.00325 0.00252 -0.00696 50 18 O 1S 0.00627 -0.00412 0.00848 0.00254 -0.00443 51 1PX -0.01525 0.00421 0.00162 -0.00945 0.00412 52 1PY -0.04199 0.01050 0.01406 -0.03479 0.02749 53 1PZ 0.02351 -0.02266 0.01569 -0.00402 -0.00916 54 19 O 1S -0.13891 0.09705 0.01894 -0.01384 0.01610 55 1PX -0.38289 0.26250 0.01649 -0.01206 0.00497 56 1PY -0.00551 0.10843 -0.02765 0.00912 -0.05053 57 1PZ 0.17032 -0.01856 0.08304 -0.00732 -0.01044 41 42 43 44 45 41 17 S 1S 1.83090 42 1PX -0.27540 1.04371 43 1PY -0.09190 0.02050 0.76782 44 1PZ 0.20129 -0.13796 -0.05227 0.78723 45 1D 0 -0.04030 0.00769 0.00868 -0.19064 0.08239 46 1D+1 -0.08212 0.07449 0.00592 -0.03954 0.00677 47 1D-1 -0.02728 0.00395 0.00061 0.00296 0.00659 48 1D+2 0.02009 -0.01469 -0.07187 0.00868 0.00487 49 1D-2 0.01679 -0.06472 0.06997 0.01392 0.00540 50 18 O 1S 0.08300 -0.00485 0.01676 -0.35347 0.07078 51 1PX 0.10406 0.39031 0.02105 0.01273 0.02371 52 1PY 0.02309 0.01869 0.51856 0.08163 -0.02439 53 1PZ 0.24473 0.11136 0.10617 -0.78888 0.26688 54 19 O 1S 0.00017 0.08906 0.23199 0.08642 0.01796 55 1PX -0.06515 0.10853 -0.16169 -0.01407 0.04464 56 1PY -0.15041 -0.31259 -0.50593 -0.21265 -0.01920 57 1PZ -0.07040 -0.15036 -0.37343 0.14724 0.16110 46 47 48 49 50 46 1D+1 0.10892 47 1D-1 0.00579 0.10138 48 1D+2 -0.00227 -0.02912 0.02251 49 1D-2 -0.01997 0.03985 -0.01356 0.03921 50 18 O 1S 0.00858 -0.00128 -0.00080 0.00074 1.88525 51 1PX -0.37672 -0.00067 -0.00600 0.05144 -0.00967 52 1PY -0.00520 -0.35524 0.06328 -0.09228 0.01224 53 1PZ 0.06265 -0.00884 0.00166 -0.00815 -0.27201 54 19 O 1S 0.02477 0.06181 -0.03642 0.00086 0.02025 55 1PX 0.03097 -0.02270 0.07241 0.07277 0.00659 56 1PY -0.10493 -0.20670 0.08583 -0.13324 -0.02958 57 1PZ -0.01754 -0.03729 0.10804 -0.03977 0.04525 51 52 53 54 55 51 1PX 1.77382 52 1PY -0.01689 1.70566 53 1PZ -0.06586 -0.00198 1.32685 54 19 O 1S -0.03594 -0.10269 0.03023 1.86810 55 1PX -0.03779 0.03076 0.03254 -0.15686 1.47860 56 1PY 0.11418 0.16934 0.01486 0.07013 -0.21900 57 1PZ 0.07116 0.15754 0.12694 0.16250 0.17507 56 57 56 1PY 1.52043 57 1PZ -0.11326 1.70515 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10518 2 1PX 0.00000 0.97016 3 1PY 0.00000 0.00000 1.06470 4 1PZ 0.00000 0.00000 0.00000 1.00211 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10259 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97857 7 1PY 0.00000 0.98098 8 1PZ 0.00000 0.00000 1.03072 9 3 C 1S 0.00000 0.00000 0.00000 1.07825 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91971 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93783 12 1PZ 0.00000 0.96115 13 4 C 1S 0.00000 0.00000 1.10919 14 1PX 0.00000 0.00000 0.00000 0.98327 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07183 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.03692 17 5 C 1S 0.00000 1.10460 18 1PX 0.00000 0.00000 1.02899 19 1PY 0.00000 0.00000 0.00000 1.00156 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98389 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10439 22 1PX 0.00000 1.04548 23 1PY 0.00000 0.00000 0.99289 24 1PZ 0.00000 0.00000 0.00000 1.01526 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85236 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84793 27 9 H 1S 0.00000 0.85440 28 10 H 1S 0.00000 0.00000 0.85082 29 11 C 1S 0.00000 0.00000 0.00000 1.13369 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11264 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.16923 32 1PZ 0.00000 1.19142 33 12 H 1S 0.00000 0.00000 0.80516 34 13 C 1S 0.00000 0.00000 0.00000 1.09746 35 1PX 0.00000 0.00000 0.00000 0.00000 0.82933 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PY 0.99120 37 1PZ 0.00000 1.10142 38 14 H 1S 0.00000 0.00000 0.85291 39 15 H 1S 0.00000 0.00000 0.00000 0.84478 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.80713 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.83090 42 1PX 0.00000 1.04371 43 1PY 0.00000 0.00000 0.76782 44 1PZ 0.00000 0.00000 0.00000 0.78723 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.08239 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.10892 47 1D-1 0.00000 0.10138 48 1D+2 0.00000 0.00000 0.02251 49 1D-2 0.00000 0.00000 0.00000 0.03921 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88525 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 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.77382 52 1PY 0.00000 1.70566 53 1PZ 0.00000 0.00000 1.32685 54 19 O 1S 0.00000 0.00000 0.00000 1.86810 55 1PX 0.00000 0.00000 0.00000 0.00000 1.47860 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.52043 57 1PZ 0.00000 1.70515 Gross orbital populations: 1 1 1 C 1S 1.10518 2 1PX 0.97016 3 1PY 1.06470 4 1PZ 1.00211 5 2 C 1S 1.10259 6 1PX 0.97857 7 1PY 0.98098 8 1PZ 1.03072 9 3 C 1S 1.07825 10 1PX 0.91971 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10919 14 1PX 0.98327 15 1PY 1.07183 16 1PZ 1.03692 17 5 C 1S 1.10460 18 1PX 1.02899 19 1PY 1.00156 20 1PZ 0.98389 21 6 C 1S 1.10439 22 1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.85236 26 8 H 1S 0.84793 27 9 H 1S 0.85440 28 10 H 1S 0.85082 29 11 C 1S 1.13369 30 1PX 1.11264 31 1PY 1.16923 32 1PZ 1.19142 33 12 H 1S 0.80516 34 13 C 1S 1.09746 35 1PX 0.82933 36 1PY 0.99120 37 1PZ 1.10142 38 14 H 1S 0.85291 39 15 H 1S 0.84478 40 16 H 1S 0.80713 41 17 S 1S 1.83090 42 1PX 1.04371 43 1PY 0.76782 44 1PZ 0.78723 45 1D 0 0.08239 46 1D+1 0.10892 47 1D-1 0.10138 48 1D+2 0.02251 49 1D-2 0.03921 50 18 O 1S 1.88525 51 1PX 1.77382 52 1PY 1.70566 53 1PZ 1.32685 54 19 O 1S 1.86810 55 1PX 1.47860 56 1PY 1.52043 57 1PZ 1.70515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142143 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092862 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896942 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.119043 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.852360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847929 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854401 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850820 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606975 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805156 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.019408 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852906 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844783 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807130 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784066 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.691583 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572271 Mulliken charges: 1 1 C -0.142143 2 C -0.092862 3 C 0.103058 4 C -0.201210 5 C -0.119043 6 C -0.158012 7 H 0.147640 8 H 0.152071 9 H 0.145599 10 H 0.149180 11 C -0.606975 12 H 0.194844 13 C -0.019408 14 H 0.147094 15 H 0.155217 16 H 0.192870 17 S 1.215934 18 O -0.691583 19 O -0.572271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005497 2 C -0.092862 3 C 0.103058 4 C -0.049139 5 C 0.026557 6 C -0.008832 11 C -0.219262 13 C 0.282903 17 S 1.215934 18 O -0.691583 19 O -0.572271 APT charges: 1 1 C -0.124411 2 C -0.109827 3 C 0.192380 4 C -0.242680 5 C -0.133465 6 C -0.241839 7 H 0.170479 8 H 0.178500 9 H 0.180703 10 H 0.188371 11 C -0.813777 12 H 0.200786 13 C 0.083908 14 H 0.113363 15 H 0.131706 16 H 0.217855 17 S 1.564264 18 O -0.775141 19 O -0.781166 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046069 2 C -0.109827 3 C 0.192380 4 C -0.064179 5 C 0.047238 6 C -0.053467 11 C -0.395137 13 C 0.328978 17 S 1.564264 18 O -0.775141 19 O -0.781166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4411 Y= -0.9220 Z= 2.6679 Tot= 3.1693 N-N= 3.431247035098D+02 E-N=-6.145800175434D+02 KE=-3.440790452301D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164594 -0.938740 2 O -1.103574 -1.088987 3 O -1.065837 -0.917325 4 O -1.003179 -0.996252 5 O -0.980803 -0.942777 6 O -0.920413 -0.884445 7 O -0.861082 -0.837752 8 O -0.810165 -0.726938 9 O -0.785180 -0.775397 10 O -0.706023 -0.673631 11 O -0.649438 -0.581838 12 O -0.616404 -0.549624 13 O -0.590192 -0.545501 14 O -0.587722 -0.554599 15 O -0.572377 -0.572020 16 O -0.545483 -0.494905 17 O -0.535332 -0.463287 18 O -0.526533 -0.505386 19 O -0.515140 -0.451776 20 O -0.487802 -0.437005 21 O -0.474610 -0.430522 22 O -0.468027 -0.415008 23 O -0.450889 -0.407749 24 O -0.445692 -0.378204 25 O -0.409662 -0.292057 26 O -0.396682 -0.290070 27 O -0.359020 -0.392919 28 O -0.348017 -0.387007 29 O -0.328879 -0.272234 30 V 0.004052 -0.286028 31 V 0.005494 -0.279938 32 V 0.010275 -0.112241 33 V 0.026764 -0.144415 34 V 0.049463 -0.127068 35 V 0.090081 -0.244027 36 V 0.111617 -0.130422 37 V 0.123299 -0.211539 38 V 0.137216 -0.203385 39 V 0.161660 -0.226164 40 V 0.170551 -0.208487 41 V 0.174435 -0.172436 42 V 0.178262 -0.222990 43 V 0.180090 -0.226373 44 V 0.185547 -0.201740 45 V 0.192961 -0.249425 46 V 0.200424 -0.249345 47 V 0.202216 -0.237155 48 V 0.206773 -0.196520 49 V 0.209263 -0.238084 50 V 0.210876 -0.180457 51 V 0.216959 -0.144555 52 V 0.220323 -0.229990 53 V 0.222543 -0.228570 54 V 0.226303 -0.190818 55 V 0.228763 -0.122967 56 V 0.234001 -0.106275 57 V 0.266774 -0.032236 Total kinetic energy from orbitals=-3.440790452301D+01 Exact polarizability: 119.832 -0.596 102.527 -1.179 -0.675 50.099 Approx polarizability: 87.916 0.839 93.852 -3.001 -0.606 44.300 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 --- -1.3428 -0.5478 -0.1281 0.1573 1.0045 1.1887 Low frequencies --- 27.9690 97.2435 141.3168 Diagonal vibrational polarizability: 183.7318985 48.8665085 58.8277466 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 -- 27.9689 97.2435 141.3168 Red. masses -- 4.1159 5.3649 2.9706 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6933 9.0830 11.3968 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 0.09 0.03 0.24 0.02 -0.01 -0.09 2 6 0.02 -0.01 -0.09 0.05 0.04 0.08 0.03 0.01 0.02 3 6 0.03 -0.01 -0.09 0.01 0.03 -0.05 0.03 0.01 0.03 4 6 0.05 0.01 0.02 -0.04 -0.01 -0.22 0.04 0.02 0.12 5 6 0.07 0.03 0.13 -0.01 -0.02 -0.14 0.04 0.00 0.07 6 6 0.06 0.03 0.14 0.06 0.00 0.14 0.02 -0.01 -0.09 7 1 0.03 0.01 0.03 0.14 0.05 0.42 0.01 -0.02 -0.18 8 1 0.06 0.01 0.02 -0.09 -0.02 -0.41 0.05 0.03 0.21 9 1 0.09 0.04 0.22 -0.05 -0.05 -0.28 0.05 0.01 0.15 10 1 0.07 0.04 0.22 0.09 0.00 0.27 0.00 -0.02 -0.19 11 6 0.02 -0.06 -0.21 0.01 0.07 0.06 0.01 -0.01 -0.11 12 1 0.07 -0.31 -0.25 0.07 0.17 0.08 -0.04 -0.16 -0.14 13 6 0.00 -0.04 -0.19 0.06 0.05 -0.01 0.08 0.05 0.22 14 1 -0.09 -0.24 -0.26 0.20 0.10 -0.02 0.17 0.39 0.34 15 1 0.01 0.11 -0.37 0.00 0.03 0.04 0.10 -0.19 0.50 16 1 0.01 0.05 -0.43 -0.02 0.02 0.16 0.03 0.06 -0.25 17 16 -0.03 0.00 0.08 -0.01 0.02 0.03 -0.01 0.02 -0.03 18 8 -0.25 0.06 0.08 -0.14 -0.29 0.03 -0.18 -0.11 -0.03 19 8 0.08 -0.01 0.02 -0.03 0.10 -0.19 -0.02 0.01 -0.06 4 5 6 A A A Frequencies -- 225.4943 254.8915 294.3674 Red. masses -- 3.1031 3.3799 7.3397 Frc consts -- 0.0930 0.1294 0.3747 IR Inten -- 5.3575 3.3098 19.6198 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.16 0.06 0.01 -0.01 -0.12 -0.07 -0.01 2 6 0.04 0.01 0.18 0.06 0.02 0.00 -0.06 -0.19 0.02 3 6 0.03 0.01 0.18 0.05 0.02 0.02 0.08 -0.19 0.01 4 6 0.04 0.02 0.16 0.03 0.01 0.00 0.16 -0.08 -0.05 5 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 0.11 0.06 0.00 6 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 -0.02 0.07 0.02 7 1 0.04 0.03 0.28 0.07 0.01 -0.02 -0.24 -0.06 -0.05 8 1 0.07 0.03 0.28 0.02 0.01 0.00 0.27 -0.09 -0.12 9 1 -0.05 -0.03 -0.38 0.04 -0.02 0.00 0.19 0.16 0.01 10 1 -0.06 -0.02 -0.38 0.07 -0.01 0.03 -0.07 0.19 0.06 11 6 0.00 -0.03 -0.04 0.02 0.13 0.16 0.04 -0.08 0.09 12 1 -0.11 -0.22 -0.09 -0.03 0.61 0.26 0.04 0.01 0.10 13 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 -0.07 0.02 14 1 0.05 -0.27 -0.20 -0.03 -0.06 0.02 0.29 0.16 0.05 15 1 -0.11 0.15 -0.27 -0.04 -0.05 0.02 0.08 -0.23 0.21 16 1 0.07 0.05 -0.22 0.05 -0.08 0.61 -0.06 -0.11 0.17 17 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 0.03 -0.03 0.07 18 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 -0.03 0.28 0.09 19 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 -0.23 0.18 -0.32 7 8 9 A A A Frequencies -- 338.9691 393.0123 410.1142 Red. masses -- 5.8800 9.0009 2.4859 Frc consts -- 0.3981 0.8191 0.2463 IR Inten -- 20.3314 26.3137 12.0997 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.02 0.20 -0.03 0.02 0.00 -0.01 -0.15 2 6 0.01 0.21 -0.03 0.12 0.04 0.00 0.05 0.03 0.20 3 6 -0.03 0.22 -0.02 0.09 0.05 -0.13 0.03 0.03 0.18 4 6 -0.15 0.05 0.01 0.13 0.05 0.00 -0.02 0.00 -0.16 5 6 -0.09 -0.14 0.02 0.19 -0.04 0.02 0.02 0.00 0.06 6 6 0.02 -0.14 0.01 0.20 -0.05 -0.11 0.03 0.00 0.03 7 1 0.28 0.01 -0.05 0.25 -0.03 0.11 -0.06 -0.05 -0.54 8 1 -0.32 0.06 0.03 0.10 0.06 0.09 -0.09 -0.04 -0.55 9 1 -0.16 -0.24 0.04 0.17 -0.08 0.13 0.02 0.00 0.12 10 1 0.08 -0.26 0.02 0.18 -0.07 -0.24 0.03 -0.01 0.05 11 6 0.10 0.00 -0.05 -0.02 0.20 -0.10 0.00 0.00 0.00 12 1 0.18 -0.19 -0.08 0.12 0.14 -0.10 -0.11 -0.19 -0.05 13 6 -0.07 0.13 0.01 -0.09 -0.17 0.05 -0.01 -0.03 0.00 14 1 -0.04 0.26 0.07 -0.09 -0.24 0.01 0.05 -0.26 -0.12 15 1 -0.20 0.02 0.18 -0.16 -0.14 0.03 -0.12 0.14 -0.17 16 1 0.26 0.04 -0.18 -0.07 0.24 -0.19 0.06 0.08 -0.18 17 16 0.07 -0.19 0.06 -0.31 0.01 0.07 -0.01 0.00 -0.01 18 8 0.02 0.16 0.08 0.22 -0.02 0.04 -0.01 0.00 -0.01 19 8 -0.09 -0.02 -0.16 -0.25 -0.01 0.01 -0.02 0.00 0.00 10 11 12 A A A Frequencies -- 437.0460 454.8108 568.7268 Red. masses -- 6.2575 2.6999 6.2537 Frc consts -- 0.7042 0.3290 1.1918 IR Inten -- 21.7365 1.4278 1.5787 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.06 0.01 0.04 0.09 -0.04 0.29 -0.06 2 6 0.11 -0.05 -0.06 0.04 0.00 0.12 0.14 -0.01 0.03 3 6 -0.14 -0.02 0.12 -0.06 -0.02 -0.13 0.18 0.00 -0.05 4 6 -0.08 0.10 0.03 -0.06 -0.01 -0.08 -0.03 -0.31 0.07 5 6 -0.11 0.14 -0.08 -0.02 0.05 0.19 -0.22 -0.02 0.00 6 6 0.10 0.14 0.07 -0.05 0.02 -0.19 -0.25 0.03 0.08 7 1 -0.05 0.07 -0.12 0.00 0.06 0.23 -0.06 0.26 -0.17 8 1 0.02 0.09 0.02 -0.04 -0.02 -0.19 -0.05 -0.28 0.11 9 1 -0.17 0.06 -0.25 0.04 0.08 0.57 -0.09 0.17 -0.13 10 1 0.15 0.09 0.24 -0.10 -0.04 -0.56 -0.14 -0.14 0.14 11 6 -0.16 -0.11 0.05 -0.03 -0.03 0.00 0.10 0.21 -0.10 12 1 -0.19 -0.27 0.01 0.06 0.13 0.04 0.16 0.22 -0.09 13 6 0.21 -0.03 -0.02 0.06 0.01 0.00 0.08 -0.16 0.02 14 1 0.28 0.24 0.08 0.14 -0.09 -0.07 0.14 -0.18 -0.01 15 1 0.16 -0.22 0.25 -0.02 0.08 -0.07 0.02 -0.15 0.03 16 1 -0.08 -0.04 -0.09 -0.07 -0.10 0.16 0.06 0.21 -0.12 17 16 -0.16 -0.06 0.04 0.00 -0.02 0.01 -0.01 0.01 0.03 18 8 0.09 0.07 0.04 0.01 0.01 0.02 0.03 0.00 0.03 19 8 0.22 -0.13 -0.17 0.07 -0.01 -0.05 0.01 -0.06 -0.06 13 14 15 A A A Frequencies -- 613.9205 639.1870 663.2040 Red. masses -- 6.2181 3.4183 5.8262 Frc consts -- 1.3808 0.8228 1.5098 IR Inten -- 36.0539 26.1931 68.2371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.07 0.07 0.05 0.05 0.07 -0.02 -0.07 -0.05 2 6 -0.17 0.06 0.02 0.00 -0.02 -0.22 -0.01 0.04 0.19 3 6 0.14 0.03 0.09 0.03 0.03 0.19 -0.08 0.00 -0.19 4 6 0.15 -0.04 -0.05 -0.03 -0.01 -0.08 -0.02 0.10 0.06 5 6 0.20 -0.12 0.01 -0.02 0.01 0.08 0.02 0.00 -0.06 6 6 -0.19 -0.10 0.02 0.01 0.00 -0.08 0.05 -0.02 0.05 7 1 -0.07 -0.08 0.04 0.10 0.07 0.39 -0.05 -0.09 -0.32 8 1 0.02 -0.05 -0.24 -0.09 -0.04 -0.36 0.01 0.12 0.34 9 1 0.28 0.02 -0.01 0.00 0.01 0.22 -0.05 -0.09 -0.12 10 1 -0.30 0.09 -0.10 0.01 -0.06 -0.20 0.04 0.04 0.13 11 6 0.08 0.08 -0.01 0.03 0.00 0.10 -0.01 -0.03 -0.02 12 1 0.05 0.07 -0.02 -0.11 -0.34 0.00 0.13 0.21 0.04 13 6 -0.03 0.24 -0.07 -0.06 -0.12 -0.04 -0.08 -0.08 0.03 14 1 -0.03 0.48 0.05 -0.19 0.14 0.10 -0.03 -0.23 -0.06 15 1 -0.13 0.07 0.18 0.00 -0.32 0.19 -0.46 -0.01 0.02 16 1 0.12 0.12 -0.07 0.06 0.15 -0.23 -0.17 -0.10 0.20 17 16 -0.13 0.02 0.02 0.05 0.10 0.01 0.09 0.18 0.05 18 8 0.05 0.02 0.02 -0.02 0.01 0.00 0.00 0.01 0.05 19 8 0.21 -0.17 -0.10 -0.07 -0.14 -0.04 -0.03 -0.32 -0.17 16 17 18 A A A Frequencies -- 746.9499 792.7640 828.0823 Red. masses -- 4.9287 1.2672 4.6012 Frc consts -- 1.6202 0.4692 1.8590 IR Inten -- 22.7469 47.8566 13.0750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.12 0.02 2 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 3 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 4 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 5 6 0.00 0.05 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 6 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.11 0.08 7 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 8 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 9 1 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 10 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 11 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 12 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 13 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 14 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 15 1 0.11 -0.15 0.07 0.03 -0.06 0.06 0.26 -0.22 -0.01 16 1 -0.22 0.32 -0.16 0.01 -0.15 0.17 0.02 0.04 -0.07 17 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 18 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 19 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 19 20 21 A A A Frequencies -- 854.8471 873.4770 897.4986 Red. masses -- 1.9685 2.7161 1.4065 Frc consts -- 0.8475 1.2209 0.6675 IR Inten -- 41.2594 16.6068 10.1508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 -0.02 -0.01 -0.09 2 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 3 6 0.00 0.02 -0.09 0.02 0.09 0.05 -0.01 -0.01 -0.05 4 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 0.02 -0.01 0.09 5 6 -0.06 0.04 0.02 -0.10 0.03 0.01 0.02 0.01 0.06 6 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 -0.03 7 1 -0.16 -0.12 -0.26 -0.11 -0.10 0.32 0.09 0.05 0.53 8 1 0.00 0.02 0.20 -0.19 0.07 -0.25 -0.06 -0.06 -0.51 9 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.05 -0.05 -0.02 -0.43 10 1 -0.03 0.03 -0.31 0.03 0.08 0.26 0.03 0.02 0.18 11 6 0.10 0.10 0.15 0.22 -0.03 -0.11 -0.02 0.02 0.05 12 1 0.38 -0.47 0.03 0.22 0.38 -0.02 0.12 -0.18 0.02 13 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 0.06 14 1 0.04 0.00 0.00 0.12 -0.08 -0.01 0.04 -0.19 -0.05 15 1 0.05 -0.04 0.01 0.16 -0.12 0.01 -0.11 0.19 -0.12 16 1 0.02 0.33 -0.40 0.43 -0.16 0.22 -0.12 0.10 -0.11 17 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 18 8 -0.02 0.01 -0.05 0.01 0.00 0.01 -0.01 0.00 -0.02 19 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 -0.02 22 23 24 A A A Frequencies -- 943.8414 971.1560 984.4260 Red. masses -- 1.6089 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9798 IR Inten -- 2.2854 8.7273 0.4699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.05 0.00 0.00 -0.10 -0.01 0.00 -0.11 2 6 -0.02 -0.01 -0.08 0.02 0.01 0.12 0.01 0.00 0.06 3 6 0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 -0.10 -0.01 -0.01 -0.09 0.01 0.01 0.07 5 6 0.00 0.01 0.04 0.02 0.00 0.10 -0.02 -0.01 -0.13 6 6 0.02 0.01 0.09 0.00 0.00 0.00 0.02 0.01 0.15 7 1 0.03 0.01 0.29 0.08 0.05 0.43 0.08 0.05 0.43 8 1 0.08 0.04 0.47 0.06 0.04 0.41 -0.04 -0.02 -0.25 9 1 -0.04 -0.01 -0.19 -0.08 -0.05 -0.47 0.09 0.04 0.52 10 1 -0.09 -0.03 -0.50 0.02 -0.02 0.01 -0.09 -0.06 -0.58 11 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.17 0.10 -0.02 -0.04 0.01 0.00 0.06 -0.02 0.01 13 6 0.04 0.03 0.11 -0.05 -0.04 -0.13 -0.02 -0.01 -0.05 14 1 0.05 -0.35 -0.08 -0.01 0.38 0.08 0.01 0.14 0.03 15 1 -0.12 0.29 -0.22 0.10 -0.33 0.25 0.03 -0.12 0.09 16 1 0.15 -0.04 0.05 0.01 -0.01 0.00 -0.06 0.00 0.00 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 -0.01 -0.03 0.01 0.02 0.03 0.00 0.01 0.01 25 26 27 A A A Frequencies -- 1057.9621 1070.2287 1092.8346 Red. masses -- 2.3400 5.3159 1.7064 Frc consts -- 1.5431 3.5874 1.2007 IR Inten -- 94.7520 124.9459 39.9696 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.01 -0.17 0.00 0.03 0.05 0.02 -0.01 2 6 -0.05 -0.05 0.03 0.12 0.16 -0.02 -0.04 -0.05 0.00 3 6 -0.06 0.07 -0.09 0.11 -0.17 -0.03 -0.02 0.04 0.07 4 6 0.08 -0.04 0.02 -0.17 0.05 0.03 0.04 0.00 -0.03 5 6 -0.02 -0.07 0.00 0.05 0.18 -0.02 -0.01 -0.05 0.01 6 6 -0.01 0.08 -0.01 0.04 -0.19 0.01 0.00 0.05 0.00 7 1 -0.15 0.01 -0.01 0.40 -0.05 -0.06 -0.13 0.04 0.03 8 1 -0.13 -0.04 -0.10 0.38 0.00 -0.10 -0.16 0.03 0.10 9 1 0.12 0.14 -0.03 -0.27 -0.29 0.07 0.05 0.03 0.00 10 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 11 6 0.00 0.01 0.06 0.06 0.00 0.04 -0.01 -0.01 -0.03 12 1 -0.66 -0.12 -0.05 -0.15 -0.10 -0.02 0.71 0.06 0.04 13 6 -0.02 0.00 0.00 -0.06 -0.08 0.02 -0.01 0.01 0.01 14 1 0.03 0.01 -0.01 -0.06 0.06 0.06 -0.02 -0.01 0.00 15 1 0.06 -0.01 -0.01 -0.08 -0.04 0.03 0.07 0.04 -0.05 16 1 0.58 0.05 -0.08 -0.17 0.09 -0.13 -0.59 0.01 0.02 17 16 0.00 0.01 -0.09 -0.01 0.00 -0.14 0.00 0.00 -0.08 18 8 0.01 -0.01 0.19 0.01 -0.01 0.27 0.00 0.00 0.13 19 8 0.01 0.00 0.00 0.06 0.05 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1114.5357 1151.4955 1155.3882 Red. masses -- 5.7757 1.2207 1.3541 Frc consts -- 4.2271 0.9537 1.0651 IR Inten -- 37.1487 4.8544 4.0966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.05 0.00 -0.04 0.05 0.00 2 6 0.10 -0.10 0.04 0.01 -0.06 -0.03 0.03 0.00 0.01 3 6 -0.05 -0.09 0.00 -0.01 -0.04 0.01 0.02 0.00 -0.01 4 6 -0.02 0.11 -0.01 0.00 0.04 0.00 -0.05 -0.05 0.01 5 6 -0.02 0.03 0.00 0.01 -0.03 0.00 0.07 -0.06 -0.01 6 6 -0.09 -0.05 0.02 0.01 0.00 0.00 0.08 0.05 -0.02 7 1 0.07 -0.01 0.03 -0.28 0.07 0.01 -0.39 0.09 0.06 8 1 0.24 0.07 -0.05 0.03 0.03 -0.02 -0.48 -0.02 0.08 9 1 -0.08 -0.05 0.02 -0.18 -0.30 0.06 -0.17 -0.40 0.06 10 1 -0.07 -0.07 0.02 0.08 -0.15 0.00 -0.16 0.52 -0.02 11 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 -0.01 0.01 12 1 -0.05 0.05 -0.01 -0.04 0.06 0.00 -0.09 0.01 0.00 13 6 0.33 0.26 -0.15 0.00 0.04 -0.03 0.02 0.02 0.00 14 1 -0.26 0.10 0.00 0.59 0.07 -0.14 -0.19 -0.01 0.04 15 1 0.61 0.10 -0.18 -0.58 0.00 0.17 0.16 0.01 -0.04 16 1 0.03 0.10 -0.12 -0.01 0.05 -0.07 -0.02 0.00 -0.01 17 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 19 8 -0.28 -0.18 0.09 -0.01 0.00 0.05 -0.01 -0.01 -0.01 31 32 33 A A A Frequencies -- 1162.5028 1204.4201 1235.0086 Red. masses -- 1.3674 1.1581 1.1518 Frc consts -- 1.0888 0.9898 1.0350 IR Inten -- 22.2010 39.4118 44.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.05 0.01 -0.01 2 6 0.02 0.06 -0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.06 0.00 0.03 0.00 -0.02 -0.06 0.01 0.01 4 6 -0.02 -0.06 0.01 0.01 0.02 0.00 0.02 -0.02 0.00 5 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.26 -0.09 -0.05 0.05 -0.01 -0.01 0.28 -0.01 -0.04 8 1 -0.27 -0.03 0.05 -0.27 0.04 0.02 0.35 -0.05 -0.05 9 1 0.26 0.38 -0.08 0.06 0.12 -0.02 -0.14 -0.21 0.04 10 1 -0.24 0.48 -0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 11 6 -0.03 -0.02 0.00 0.07 -0.07 0.04 -0.04 -0.04 0.02 12 1 0.02 -0.05 0.00 -0.40 0.48 0.08 0.24 0.42 0.12 13 6 0.07 -0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.01 0.01 14 1 0.42 0.00 -0.11 -0.02 0.01 0.01 0.04 0.08 0.03 15 1 -0.29 -0.07 0.13 0.03 0.01 -0.02 -0.01 0.05 -0.07 16 1 -0.10 -0.04 0.06 -0.45 0.22 -0.46 0.27 0.16 -0.39 17 16 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 18 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 -0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6932 1245.3231 1275.8255 Red. masses -- 1.1657 1.2199 1.4348 Frc consts -- 1.0607 1.1147 1.3760 IR Inten -- 19.1920 4.0807 45.5377 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.03 0.01 2 6 -0.06 0.02 0.00 -0.06 0.01 0.01 -0.07 0.04 0.00 3 6 0.03 0.04 -0.01 0.03 0.03 -0.01 0.05 -0.01 -0.01 4 6 0.05 -0.01 -0.01 0.05 0.00 -0.01 -0.01 -0.03 0.00 5 6 -0.03 0.00 0.01 -0.03 -0.01 0.01 0.05 0.04 -0.01 6 6 -0.01 0.03 0.00 -0.01 0.04 0.00 0.05 0.01 -0.01 7 1 0.27 -0.02 -0.04 0.29 -0.03 -0.05 0.20 0.01 -0.04 8 1 0.14 -0.01 -0.02 0.02 0.00 0.00 -0.32 0.00 0.05 9 1 -0.24 -0.32 0.07 -0.21 -0.28 0.06 -0.02 -0.06 0.01 10 1 -0.04 0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 11 6 0.01 0.00 0.00 0.02 0.01 -0.01 -0.10 -0.02 0.02 12 1 -0.17 -0.11 -0.03 -0.20 -0.21 -0.06 0.24 0.11 0.05 13 6 -0.01 0.05 0.00 0.03 -0.07 0.01 0.00 -0.01 0.00 14 1 0.14 -0.48 -0.25 0.18 0.47 0.18 0.48 0.03 -0.10 15 1 0.27 -0.31 0.33 0.00 0.30 -0.42 0.41 0.01 -0.14 16 1 -0.25 -0.04 0.11 -0.27 -0.08 0.21 0.35 0.03 -0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.03 -0.04 0.01 37 38 39 A A A Frequencies -- 1282.1208 1304.2945 1347.7847 Red. masses -- 2.0800 1.3123 4.2160 Frc consts -- 2.0146 1.3153 4.5122 IR Inten -- 33.0966 16.4663 1.8418 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 2 6 0.05 -0.16 0.01 -0.04 -0.01 0.01 0.21 -0.05 -0.03 3 6 -0.06 -0.13 0.02 0.04 -0.01 0.00 0.24 0.05 -0.05 4 6 -0.01 0.06 0.00 0.05 0.00 -0.01 0.14 0.11 -0.03 5 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 0.11 0.01 6 6 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 0.03 7 1 0.65 -0.02 -0.11 0.33 -0.04 -0.05 -0.45 -0.10 0.08 8 1 -0.60 0.10 0.09 -0.34 0.03 0.05 -0.42 0.15 0.05 9 1 0.06 0.10 -0.02 -0.17 -0.21 0.05 -0.32 -0.16 0.07 10 1 -0.08 0.16 0.00 0.09 -0.18 0.00 -0.24 0.11 0.03 11 6 0.09 0.07 -0.02 -0.06 -0.01 0.01 -0.17 -0.07 0.03 12 1 -0.01 -0.10 -0.04 0.12 0.02 0.02 0.07 0.00 0.04 13 6 -0.14 0.07 0.03 0.11 -0.02 -0.03 -0.13 0.06 0.02 14 1 0.05 -0.01 -0.03 -0.50 -0.07 0.09 0.14 0.09 -0.01 15 1 0.09 0.04 -0.02 -0.52 -0.05 0.20 0.14 0.07 -0.09 16 1 0.09 -0.01 0.09 0.18 0.00 -0.04 0.13 -0.03 -0.03 17 16 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1477.8550 1535.3316 1645.0913 Red. masses -- 4.6885 4.9088 10.4028 Frc consts -- 6.0332 6.8176 16.5876 IR Inten -- 18.4998 35.5165 0.9108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.17 0.03 0.20 0.04 -0.04 -0.34 0.19 0.04 2 6 0.26 0.05 -0.05 -0.17 0.19 0.01 0.11 -0.32 0.01 3 6 -0.24 0.11 0.03 -0.23 -0.16 0.05 -0.17 0.44 -0.01 4 6 0.01 -0.18 0.02 0.20 -0.08 -0.03 0.26 -0.13 -0.03 5 6 0.20 0.12 -0.04 0.00 0.23 -0.02 -0.08 0.19 0.00 6 6 -0.17 0.17 0.01 -0.04 -0.22 0.03 0.26 -0.40 -0.01 7 1 0.09 -0.15 0.00 -0.48 0.09 0.07 0.18 0.07 -0.03 8 1 -0.05 -0.14 0.02 -0.49 -0.01 0.08 -0.03 -0.04 0.01 9 1 -0.22 -0.47 0.08 -0.21 -0.14 0.05 -0.07 0.06 0.01 10 1 0.17 -0.52 0.02 -0.18 0.15 0.02 -0.02 0.14 -0.01 11 6 0.08 0.00 -0.01 0.07 0.05 -0.02 0.00 -0.03 0.00 12 1 -0.03 0.04 0.00 0.07 0.03 0.01 -0.07 0.01 0.00 13 6 -0.07 0.01 0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 14 1 0.06 0.04 0.01 0.08 -0.06 -0.04 -0.08 0.05 0.06 15 1 0.07 0.02 -0.05 0.11 -0.05 0.02 -0.12 0.04 -0.03 16 1 -0.12 0.00 0.00 0.09 0.02 -0.03 -0.20 0.00 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6662 2648.0036 2663.5475 Red. masses -- 10.6691 1.0840 1.0861 Frc consts -- 17.0653 4.4784 4.5398 IR Inten -- 16.7734 51.2224 102.2532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.26 0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 -0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.41 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.34 -0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.16 0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.04 0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 12 1 0.06 0.02 0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 13 6 0.00 -0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 14 1 0.10 -0.01 -0.02 0.16 -0.34 0.73 0.00 0.00 0.01 15 1 0.15 -0.03 -0.01 0.09 0.45 0.33 0.00 0.00 0.00 16 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 0.27 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6391 2732.1245 2747.7628 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6095 4.7578 IR Inten -- 65.6031 102.8447 26.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 7 1 0.00 -0.05 0.01 0.00 -0.01 0.00 0.05 0.61 -0.07 8 1 0.00 0.00 0.00 0.01 0.11 -0.01 0.02 0.35 -0.04 9 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 10 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 0.09 11 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 -0.03 -0.05 -0.11 0.67 0.00 0.00 -0.03 13 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.20 -0.52 -0.01 0.01 -0.02 0.00 0.01 -0.02 15 1 0.15 0.62 0.51 0.01 0.03 0.02 0.00 0.02 0.02 16 1 0.00 0.03 0.02 -0.03 -0.64 -0.33 0.00 0.04 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4907 2757.7609 2767.2930 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2690 206.0419 130.5749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 5 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 7 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 8 1 -0.03 -0.44 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 9 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 10 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.26 -0.11 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 15 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 16 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.948932448.810952931.42119 X 0.99998 -0.00115 -0.00655 Y 0.00098 0.99966 -0.02610 Z 0.00657 0.02609 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14863 0.73699 0.61565 Zero-point vibrational energy 355783.2 (Joules/Mol) 85.03422 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.24 139.91 203.32 324.44 366.73 (Kelvin) 423.53 487.70 565.46 590.06 628.81 654.37 818.27 883.29 919.65 954.20 1074.69 1140.61 1191.42 1229.93 1256.74 1291.30 1357.98 1397.28 1416.37 1522.17 1539.82 1572.34 1603.57 1656.74 1662.34 1672.58 1732.89 1776.90 1787.96 1791.74 1835.63 1844.68 1876.59 1939.16 2126.30 2209.00 2366.92 2370.62 3809.88 3832.25 3901.44 3930.91 3953.41 3960.22 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099709 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.334 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.890 Vibration 1 0.593 1.984 5.969 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137189D-45 -45.862682 -105.602729 Total V=0 0.293600D+17 16.467756 37.918410 Vib (Bot) 0.182311D-59 -59.739186 -137.554559 Vib (Bot) 1 0.740350D+01 0.869437 2.001952 Vib (Bot) 2 0.211156D+01 0.324604 0.747428 Vib (Bot) 3 0.143835D+01 0.157865 0.363497 Vib (Bot) 4 0.875159D+00 -0.057913 -0.133350 Vib (Bot) 5 0.763916D+00 -0.116954 -0.269297 Vib (Bot) 6 0.648086D+00 -0.188368 -0.433732 Vib (Bot) 7 0.548150D+00 -0.261101 -0.601206 Vib (Bot) 8 0.455821D+00 -0.341206 -0.785655 Vib (Bot) 9 0.431361D+00 -0.365160 -0.840811 Vib (Bot) 10 0.396473D+00 -0.401787 -0.925148 Vib (Bot) 11 0.375576D+00 -0.425302 -0.979294 Vib (Bot) 12 0.270954D+00 -0.567104 -1.305806 Vib (Bot) 13 0.239735D+00 -0.620269 -1.428222 Vib (V=0) 0.390169D+03 2.591253 5.966580 Vib (V=0) 1 0.792036D+01 0.898745 2.069437 Vib (V=0) 2 0.266995D+01 0.426503 0.982060 Vib (V=0) 3 0.202278D+01 0.305948 0.704472 Vib (V=0) 4 0.150792D+01 0.178378 0.410731 Vib (V=0) 5 0.141300D+01 0.150142 0.345715 Vib (V=0) 6 0.131854D+01 0.120095 0.276528 Vib (V=0) 7 0.124194D+01 0.094099 0.216671 Vib (V=0) 8 0.117659D+01 0.070625 0.162620 Vib (V=0) 9 0.116036D+01 0.064592 0.148728 Vib (V=0) 10 0.113811D+01 0.056186 0.129373 Vib (V=0) 11 0.112535D+01 0.051286 0.118090 Vib (V=0) 12 0.106870D+01 0.028855 0.066440 Vib (V=0) 13 0.105450D+01 0.023048 0.053069 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879001D+06 5.943990 13.686542 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012680 -0.000003585 0.000001535 2 6 -0.000017392 0.000009261 -0.000001318 3 6 0.000012369 -0.000004442 0.000008336 4 6 -0.000001995 0.000001030 -0.000000898 5 6 -0.000002454 0.000000234 -0.000001073 6 6 -0.000002996 0.000000658 -0.000001058 7 1 -0.000000367 0.000001340 0.000000006 8 1 -0.000000813 0.000001057 -0.000000255 9 1 -0.000000112 0.000001030 0.000000670 10 1 0.000000871 -0.000000560 0.000000057 11 6 -0.000000614 -0.000008318 -0.000015804 12 1 -0.000001804 0.000000631 0.000003002 13 6 0.000006573 -0.000009215 -0.000000558 14 1 -0.000000787 0.000002782 -0.000001237 15 1 -0.000000117 0.000001254 0.000000977 16 1 0.000000812 0.000003750 0.000004662 17 16 0.000005540 -0.000010630 -0.000011325 18 8 -0.000005759 0.000000039 0.000011195 19 8 -0.000003635 0.000013684 0.000003084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017392 RMS 0.000005906 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012331 RMS 0.000002659 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03426 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07471 0.08148 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16010 Eigenvalues --- 0.16695 0.19257 0.20707 0.24243 0.24998 Eigenvalues --- 0.25242 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35813 0.37866 0.40882 Eigenvalues --- 0.48201 0.49707 0.52470 0.53126 0.53995 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 84.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041317 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65767 0.00001 0.00000 0.00002 0.00002 2.65769 R2 2.63334 0.00000 0.00000 -0.00001 -0.00001 2.63332 R3 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R4 2.65458 0.00001 0.00000 0.00001 0.00001 2.65458 R5 2.84454 0.00000 0.00000 -0.00003 -0.00003 2.84451 R6 2.66248 -0.00001 0.00000 0.00000 0.00000 2.66248 R7 2.81650 0.00000 0.00000 0.00002 0.00002 2.81652 R8 2.63291 0.00000 0.00000 -0.00001 -0.00001 2.63290 R9 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R10 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R11 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R12 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09677 0.00000 0.00000 0.00003 0.00003 2.09679 R14 2.09411 -0.00001 0.00000 -0.00001 -0.00001 2.09409 R15 3.44492 0.00000 0.00000 -0.00002 -0.00002 3.44490 R16 2.10123 0.00000 0.00000 0.00001 0.00001 2.10124 R17 2.09961 0.00000 0.00000 0.00001 0.00001 2.09963 R18 2.69691 0.00000 0.00000 0.00000 0.00000 2.69690 R19 2.76656 -0.00001 0.00000 -0.00002 -0.00002 2.76654 R20 3.18841 0.00001 0.00000 0.00007 0.00007 3.18848 A1 2.10881 0.00000 0.00000 0.00002 0.00002 2.10883 A2 2.08854 0.00000 0.00000 -0.00002 -0.00002 2.08852 A3 2.08583 0.00000 0.00000 0.00000 0.00000 2.08584 A4 2.08629 -0.00001 0.00000 -0.00003 -0.00003 2.08626 A5 2.03647 0.00000 0.00000 0.00003 0.00003 2.03651 A6 2.16007 0.00000 0.00000 0.00000 0.00000 2.16006 A7 2.08043 0.00000 0.00000 0.00001 0.00001 2.08045 A8 2.14544 0.00000 0.00000 0.00005 0.00005 2.14548 A9 2.05713 0.00000 0.00000 -0.00006 -0.00006 2.05707 A10 2.10867 0.00000 0.00000 0.00000 0.00000 2.10868 A11 2.08775 0.00000 0.00000 -0.00001 -0.00001 2.08774 A12 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A13 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A14 2.09568 0.00000 0.00000 0.00001 0.00001 2.09569 A15 2.09480 0.00000 0.00000 -0.00001 -0.00001 2.09479 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09730 0.00000 0.00000 0.00001 0.00001 2.09731 A18 2.09643 0.00000 0.00000 -0.00001 -0.00001 2.09642 A19 1.91353 0.00000 0.00000 -0.00005 -0.00005 1.91348 A20 1.93651 0.00000 0.00000 -0.00006 -0.00006 1.93645 A21 1.98409 0.00000 0.00000 0.00016 0.00016 1.98425 A22 1.85352 0.00000 0.00000 -0.00001 -0.00001 1.85352 A23 1.87510 0.00000 0.00000 -0.00006 -0.00006 1.87503 A24 1.89558 0.00000 0.00000 0.00001 0.00001 1.89559 A25 1.92872 0.00000 0.00000 0.00003 0.00003 1.92875 A26 1.95182 0.00000 0.00000 0.00001 0.00001 1.95183 A27 2.00162 0.00000 0.00000 -0.00005 -0.00005 2.00158 A28 1.90900 0.00000 0.00000 -0.00004 -0.00004 1.90897 A29 1.88229 0.00000 0.00000 0.00005 0.00005 1.88234 A30 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A31 1.87767 0.00000 0.00000 0.00001 0.00001 1.87767 A32 1.69648 0.00000 0.00000 0.00011 0.00011 1.69659 A33 1.91647 0.00000 0.00000 -0.00008 -0.00008 1.91639 A34 2.05611 0.00000 0.00000 -0.00008 -0.00008 2.05603 D1 -0.00328 0.00000 0.00000 -0.00002 -0.00002 -0.00330 D2 -3.11713 0.00000 0.00000 -0.00001 -0.00001 -3.11714 D3 3.13607 0.00000 0.00000 -0.00001 -0.00001 3.13606 D4 0.02222 0.00000 0.00000 0.00000 0.00000 0.02222 D5 0.00342 0.00000 0.00000 -0.00002 -0.00002 0.00340 D6 -3.14085 0.00000 0.00000 -0.00001 -0.00001 -3.14086 D7 -3.13593 0.00000 0.00000 -0.00003 -0.00003 -3.13596 D8 0.00298 0.00000 0.00000 -0.00002 -0.00002 0.00297 D9 0.00159 0.00000 0.00000 0.00005 0.00005 0.00164 D10 3.12231 0.00000 0.00000 0.00009 0.00009 3.12240 D11 3.11337 0.00000 0.00000 0.00004 0.00004 3.11340 D12 -0.04910 0.00000 0.00000 0.00008 0.00008 -0.04902 D13 1.21499 0.00000 0.00000 0.00054 0.00054 1.21552 D14 -0.91612 0.00000 0.00000 0.00055 0.00055 -0.91557 D15 -2.93640 0.00000 0.00000 0.00059 0.00059 -2.93581 D16 -1.89757 0.00000 0.00000 0.00055 0.00055 -1.89702 D17 2.25451 0.00000 0.00000 0.00056 0.00056 2.25507 D18 0.23423 0.00000 0.00000 0.00060 0.00060 0.23483 D19 -0.00011 0.00000 0.00000 -0.00003 -0.00003 -0.00014 D20 -3.13865 0.00000 0.00000 -0.00003 -0.00003 -3.13867 D21 -3.12188 0.00000 0.00000 -0.00007 -0.00007 -3.12195 D22 0.02277 0.00000 0.00000 -0.00007 -0.00007 0.02270 D23 -1.69352 0.00000 0.00000 -0.00070 -0.00070 -1.69422 D24 2.54783 0.00000 0.00000 -0.00063 -0.00063 2.54720 D25 0.40534 0.00000 0.00000 -0.00071 -0.00071 0.40462 D26 1.42746 0.00000 0.00000 -0.00066 -0.00066 1.42680 D27 -0.61438 0.00000 0.00000 -0.00059 -0.00059 -0.61497 D28 -2.75687 0.00000 0.00000 -0.00067 -0.00067 -2.75754 D29 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D30 -3.13922 0.00000 0.00000 -0.00002 -0.00002 -3.13924 D31 3.13879 0.00000 0.00000 -0.00001 -0.00001 3.13877 D32 -0.00068 0.00000 0.00000 -0.00002 -0.00002 -0.00070 D33 -0.00189 0.00000 0.00000 0.00003 0.00003 -0.00185 D34 -3.14081 0.00000 0.00000 0.00002 0.00002 -3.14078 D35 3.13758 0.00000 0.00000 0.00004 0.00004 3.13762 D36 -0.00134 0.00000 0.00000 0.00003 0.00003 -0.00131 D37 1.18334 0.00000 0.00000 0.00061 0.00061 1.18395 D38 -0.79712 0.00000 0.00000 0.00065 0.00065 -0.79647 D39 -2.97943 0.00000 0.00000 0.00061 0.00061 -2.97883 D40 1.32330 0.00000 0.00000 0.00064 0.00064 1.32394 D41 -0.98148 0.00000 0.00000 0.00057 0.00057 -0.98091 D42 -2.96193 0.00000 0.00000 0.00061 0.00061 -2.96133 D43 -0.84705 0.00000 0.00000 -0.00052 -0.00052 -0.84756 D44 1.30975 0.00000 0.00000 -0.00047 -0.00047 1.30928 D45 -2.96238 0.00000 0.00000 -0.00049 -0.00049 -2.96287 D46 1.06462 0.00000 0.00000 -0.00008 -0.00008 1.06454 D47 -0.88424 0.00000 0.00000 -0.00012 -0.00012 -0.88435 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002093 0.001800 NO RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-3.845682D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|JEF15|30-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex 3endoprod||0,1|C,0.2048509272,0.1651960604,0.0486869274|C,-0.978131601 7,-0.5787046868,-0.1096094488|C,-0.9320301888,-1.9799245953,-0.0215445 497|C,0.3021032061,-2.6128333601,0.2262692608|C,1.4681440959,-1.866592 2484,0.3833804877|C,1.4202820041,-0.4701591221,0.29545826|H,0.17238580 31,1.2520918689,-0.02437544|H,0.3461546625,-3.6987224821,0.293108869|H ,2.4157672928,-2.3683951839,0.5722964504|H,2.3290663325,0.1160805911,0 .4168891274|C,-2.1420070545,-2.840143365,-0.1532617766|H,-2.5261049878 ,-3.1002691104,0.8546720383|C,-2.2319060692,0.2001384083,-0.4050289068 |H,-2.1896384796,0.6328527945,-1.4284256206|H,-2.3960937451,1.01430380 9,0.3329744994|H,-1.8935191926,-3.8007097939,-0.6467891979|S,-3.505385 3298,-2.0505615877,-1.0703220754|O,-3.0779657687,-1.9094959148,-2.4634 136517|O,-3.4399907562,-0.5520289116,-0.297736593||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0780083|RMSD=5.489e-010|RMSF=5.906e-006|ZeroPoin t=0.1355106|Thermal=0.1450109|Dipole=0.2534876,-0.3447742,1.1711635|Di poleDeriv=-0.0230206,0.007924,0.0177316,0.0346119,-0.2108989,0.0080428 ,0.0244682,0.0031427,-0.1393131,-0.157101,-0.1015305,0.0100115,-0.3039 293,-0.1114932,-0.0464512,0.0239144,-0.0029604,-0.0608863,0.3460017,0. 2094482,0.0602874,0.473495,0.1023698,0.1284881,-0.0496159,0.037394,0.1 287679,-0.219842,-0.1061855,-0.0119064,0.0037366,-0.2871339,0.0013442, 0.005097,-0.0100842,-0.2210635,-0.2315357,0.0878709,-0.032049,-0.02200 9,-0.0467075,-0.0046289,-0.0146372,0.0108551,-0.1221528,-0.321283,-0.0 371267,-0.0301922,0.0255427,-0.2187748,0.0043039,-0.029934,-0.0069566, -0.1854579,0.0818317,0.0097626,-0.0106279,0.0180252,0.2849369,-0.00111 29,-0.0139766,-0.0086244,0.1446699,0.0942226,-0.0218757,-0.008123,-0.0 37521,0.2850106,-0.0216068,-0.0112777,-0.0115637,0.156268,0.2643282,-0 .0866297,0.029446,-0.1017058,0.1242261,-0.019993,0.023471,-0.0131396,0 .1535552,0.2607102,0.0986239,0.0177283,0.1159293,0.1476406,0.0242183,0 .0097075,0.0171359,0.1567625,-0.867132,0.0749853,-0.1221235,-0.2258957 ,-0.7332405,0.0476602,-0.0699827,0.1341122,-0.8409598,0.114489,0.03383 45,-0.0655621,0.0463497,0.2049178,-0.0101598,-0.0247907,-0.0782857,0.2 829512,0.558348,0.2856694,0.1622929,0.2334362,-0.1339668,-0.0874501,-0 .0082105,-0.1730998,-0.1726561,0.0241862,-0.0052359,-0.0177402,-0.0401 764,0.1428872,-0.0323733,0.0209583,-0.0799179,0.1730163,0.0489478,-0.1 254416,-0.0540504,-0.0678131,0.1635099,0.031978,-0.0184222,0.0856133,0 .1826616,0.1775403,-0.0141815,-0.0060578,-0.0084232,0.3035011,-0.01504 71,-0.0665487,0.0469725,0.1725225,1.3757541,-0.0139975,-0.0305856,-0.0 943887,1.4223474,0.0841744,0.8195769,0.4738153,1.8946907,-0.6625686,0. 0523815,0.273052,0.0141497,-0.5675259,0.0815171,-0.6056698,-0.2847554, -1.0953278,-0.8638811,-0.3482712,-0.1815328,-0.063383,-0.8715843,-0.17 28429,-0.0142239,-0.1396151,-0.6080312|Polar=113.4692386,0.9173495,102 .5864426,19.9003613,2.4056547,56.4023647|HyperPolar=76.8435395,101.388 2665,19.5982543,-101.1078318,-3.9232168,13.4975483,-50.5068028,-39.662 2965,-19.9581996,95.8200887|PG=C01 [X(C8H8O2S1)]|NImag=0||0.65001703,- 0.01242767,0.60211687,0.08907159,-0.02993153,0.15860319,-0.23348279,-0 .15599342,-0.02002248,0.64593944,-0.03516721,-0.15377798,-0.00096364,- 0.00786311,0.67528028,-0.02666187,-0.02128760,-0.06767888,0.08755816,- 0.03605616,0.17841931,0.05583840,-0.02490747,0.00983947,-0.08983987,-0 .05338349,-0.00066588,0.64755545,-0.13089264,-0.04889590,-0.01918919,0 .06970499,-0.30330562,0.02607686,0.02834777,0.67538950,0.01623373,-0.0 0111884,0.00735851,-0.00839713,0.00490557,-0.06555411,0.07659946,-0.02 842270,0.17769860,-0.11325469,-0.00398725,-0.01815462,0.04475401,0.136 34634,-0.00098799,-0.24105479,0.02206044,-0.03214026,0.64330957,-0.005 75863,-0.00907114,-0.00070194,0.03292047,-0.03451219,0.00815684,0.1442 9468,-0.13648916,0.02856562,0.02913022,0.60677236,-0.01893612,-0.00016 654,-0.00614138,0.00544202,0.02592329,0.00432833,-0.03883083,0.0071973 3,-0.07227799,0.08434627,-0.02094298,0.15544170,0.04529870,0.03365370, 0.00440752,-0.03101421,-0.04405410,-0.00211871,-0.08949529,0.04400099, -0.01860808,-0.26246271,-0.17128688,-0.02394602,0.61689231,0.14162737, -0.03786267,0.02646333,-0.04669620,-0.09291944,-0.00287531,-0.06346988 ,0.09961423,-0.01619429,-0.04097916,-0.16304979,-0.00113269,0.02719499 ,0.64506292,-0.00149072,0.00821842,0.00553091,-0.00222258,-0.00226447, -0.00318603,-0.01225118,0.00198752,0.00243979,-0.03174823,-0.02363725, -0.06808439,0.07961364,-0.02388720,0.15648766,-0.27646312,0.15856959,- 0.04626544,-0.09026460,-0.05954727,-0.01313808,-0.03735712,0.04853098, -0.00860908,0.05722952,-0.02611362,0.01023929,-0.09517815,-0.05890539, -0.00161303,0.62007100,0.02848883,-0.14392157,0.01022828,0.04698653,0. 09921999,0.00246221,0.05022138,-0.08462324,0.01316511,-0.13359783,-0.0 5315942,-0.01982695,0.07303390,-0.31476963,0.02676296,-0.01710303,0.63 971785,-0.03840052,0.03224234,-0.07269216,-0.01914892,-0.01573851,0.00 297250,-0.00880407,0.01309462,-0.00553936,0.01642291,-0.00095502,0.009 38895,-0.00924356,0.00399328,-0.06711021,0.08359510,-0.03181690,0.1564 8975,-0.03417917,0.00532464,0.00100708,-0.00552100,-0.02844225,-0.0002 4537,-0.00215568,-0.00061424,-0.00124380,0.00020760,-0.00009307,0.0000 3489,-0.00248048,0.00096025,-0.00143456,-0.00818143,0.02928814,-0.0042 1571,0.05582438,0.00558147,-0.21770736,0.01186168,-0.01423392,-0.02727 545,-0.00046990,-0.00177276,-0.00086439,0.00013910,0.00005386,0.000702 44,-0.00007138,0.00130153,-0.00038021,0.00060414,0.01521631,-0.0251545 3,0.00448836,-0.00582635,0.27071147,0.00089192,0.01176759,-0.04245620, -0.00094682,-0.00279506,0.00580808,-0.00118902,0.00023217,0.00506658,- 0.00002602,-0.00005587,0.00009029,-0.00144136,0.00053257,0.00529340,-0 .00330500,0.00689958,0.00485035,0.00590093,-0.01625244,0.02532385,0.00 010544,0.00003227,0.00000443,-0.00234800,0.00078405,-0.00134623,-0.008 52046,0.02941714,-0.00402882,-0.03436626,0.00797124,0.00071528,-0.0051 2968,-0.02805230,-0.00029071,-0.00224823,-0.00131073,-0.00124786,-0.00 001984,0.00001747,0.00013325,0.05558002,0.00022961,0.00072581,0.000036 10,0.00114050,-0.00084906,0.00052782,0.01574089,-0.02273771,0.00425882 ,0.00797322,-0.21831498,0.01093661,-0.01435027,-0.02956785,-0.00043897 ,-0.00174515,-0.00029319,-0.00000576,0.00001613,-0.00024255,-0.0000311 1,-0.00858220,0.27151678,0.00000550,-0.00003030,0.00007558,-0.00131941 ,0.00045802,0.00487702,-0.00344861,0.00667742,0.00500988,0.00076565,0. 01094253,-0.04186261,-0.00105303,-0.00282236,0.00562074,-0.00123530,0. 00012906,0.00535114,0.00013735,-0.00003247,-0.00079242,0.00612392,-0.0 1510742,0.02501816,0.00017100,-0.00008452,-0.00083405,0.00044014,0.000 12888,-0.00002303,-0.00173689,-0.00212294,-0.00110654,-0.03955545,0.00 280862,-0.00787081,-0.17451188,0.07450967,-0.02664865,-0.00380530,0.01 241891,-0.00235642,0.00004318,0.00011864,0.00006046,-0.00032766,-0.000 57375,0.00020431,0.21889448,-0.00033652,-0.00317766,0.00042630,-0.0001 9010,0.00016156,-0.00000499,-0.00103760,-0.00094875,0.00016837,-0.0117 6208,0.00657137,-0.00201302,0.07435737,-0.07362137,0.01437427,0.026985 12,-0.02876068,0.00653857,0.00043870,-0.00022625,0.00007306,-0.0008860 0,0.00044654,-0.00025316,-0.08733223,0.10016361,-0.00082720,0.00046011 ,0.00502871,0.00003008,-0.00001387,0.00023007,-0.00124860,0.00008102,0 .00551276,-0.00697324,0.00041291,0.00430700,-0.02667880,0.01438678,-0. 04728112,-0.00316167,0.00408067,0.00495103,0.00005047,0.00000578,-0.00 035185,0.00022234,-0.00019730,-0.00129624,0.03807876,-0.01914179,0.031 15221,-0.04003760,-0.00700393,-0.00741208,-0.00180446,0.00189376,-0.00 138039,0.00008425,-0.00032084,0.00000936,0.00034462,0.00030184,-0.0008 1242,-0.00124927,-0.01092345,-0.00057859,-0.16359090,-0.08344136,-0.01 602541,-0.00041612,0.00053547,0.00012686,0.00007847,-0.00008557,0.0000 6879,0.00082504,0.00022814,0.00032678,0.20602378,0.00730672,0.00697840 ,0.00112734,0.00117462,-0.00058914,0.00058471,0.00000502,-0.00002532,0 .00003785,0.00058816,-0.00307858,0.00057385,-0.02524982,-0.03233356,-0 .00214652,-0.08335844,-0.08808879,-0.01154504,0.00084219,0.00056573,0. 00003671,-0.00040560,-0.00027228,-0.00007026,-0.00007171,-0.00069978,- 0.00003704,0.09881034,0.11720408,-0.00821892,-0.00132803,0.00398316,-0 .00130574,0.00067949,0.00523577,-0.00001252,0.00000497,0.00030831,-0.0 0086569,0.00049555,0.00496795,0.00029500,0.00032602,0.00555686,-0.0160 8006,-0.01157806,-0.04348084,0.00010406,-0.00001931,-0.00130000,0.0000 8406,-0.00001973,-0.00027772,0.00034113,0.00001267,-0.00108086,0.02554 827,0.01149128,0.02716136,0.00113835,-0.00053685,-0.00043346,-0.004974 53,-0.01677363,-0.00146162,-0.17882307,-0.08866451,-0.01247851,-0.0513 1027,-0.01154142,-0.00810217,-0.00144470,0.00312656,-0.00127848,-0.000 13735,-0.00110569,0.00001560,-0.00022425,0.00045177,0.00002122,-0.0015 2131,0.00014065,0.00008787,-0.00019978,-0.00061256,0.00004867,0.000420 99,0.00024656,0.00017523,0.42315422,0.00181512,-0.00254774,0.00112898, -0.02729622,-0.03315347,-0.00169547,-0.09277240,-0.11918077,-0.0125925 6,-0.00286593,0.00820068,-0.00071697,0.00132444,-0.00011225,0.00047152 ,-0.00100691,0.00034377,-0.00026200,-0.00054955,-0.00008750,-0.0001373 9,0.00026541,-0.00112076,0.00008853,0.00034951,-0.00002137,0.00005329, 0.00033444,0.00023335,-0.00001395,0.05754993,0.41851662,-0.00104277,-0 .00008448,0.00542857,-0.00059130,0.00001709,0.00431475,-0.01175934,-0. 01150504,-0.06139430,-0.00891756,-0.00250649,0.00560994,-0.00152301,0. 00083833,0.00470085,0.00026906,-0.00008593,0.00024479,-0.00000733,0.00 007043,-0.00049149,0.00020181,0.00013253,-0.00193726,0.00001172,-0.000 15956,-0.00048947,0.00014201,-0.00007517,-0.00092109,-0.01458060,0.022 60788,0.36784982,-0.00018870,0.00001426,-0.00079009,-0.00038656,-0.000 10920,0.00014623,-0.01846438,-0.01606209,0.02031300,-0.00136200,-0.000 24653,-0.00036649,0.00036876,0.00020633,-0.00050360,0.00007897,-0.0002 2992,0.00001074,-0.00000189,-0.00006432,0.00003496,-0.00035130,-0.0000 2766,0.00027849,-0.00004516,0.00004276,0.00005439,-0.00002610,0.000007 25,0.00011051,-0.05184365,-0.01362780,0.05533656,0.07047981,0.00020671 ,-0.00006773,-0.00040866,-0.00054714,-0.00053017,-0.00020965,-0.017389 94,-0.00667487,0.01412223,-0.00006979,-0.00035706,0.00023707,-0.000000 72,-0.00017352,-0.00040814,0.00005497,0.00008845,-0.00000866,-0.000005 78,-0.00002880,0.00006217,0.00018480,0.00027206,0.00010554,-0.00005509 ,0.00004048,0.00000893,-0.00006465,-0.00003317,0.00005977,-0.01559789, -0.04139127,0.03828419,0.02251598,0.04970839,0.00007998,-0.00007084,-0 .00013876,-0.00046079,-0.00037196,-0.00008635,0.01255682,0.00820589,-0 .00066837,-0.00046478,-0.00009611,-0.00043984,0.00002896,0.00018855,-0 .00004062,-0.00010179,-0.00010111,-0.00005986,-0.00002610,0.00002140,0 .00003796,0.00001250,-0.00010705,0.00020484,0.00001668,-0.00004542,0.0 0006069,0.00004858,0.00003894,0.00004259,0.05773149,0.03696230,-0.1809 4402,-0.06823410,-0.05202109,0.21950238,-0.04778701,0.00260566,-0.0095 9676,-0.16176224,0.08035025,-0.02640062,-0.00204513,0.02054509,-0.0026 2019,-0.00064737,-0.00144411,-0.00127793,0.00091326,0.00083089,0.00016 488,0.00004261,-0.00304831,-0.00054422,-0.00231298,-0.00143103,-0.0001 8129,0.00018511,0.00026761,0.00005647,-0.00039094,0.00017673,0.0000837 7,-0.00039131,-0.00000359,-0.00004505,-0.00656670,0.00110906,-0.001037 55,0.00027174,-0.00013924,0.00038534,0.47342864,-0.00206533,0.00829896 ,-0.00061829,0.07324298,-0.10711730,0.01864048,0.02766449,-0.02858511, 0.00724550,-0.00146773,-0.00259584,0.00022675,0.00059140,-0.00012287,0 .00014357,-0.00213659,-0.00074333,-0.00015075,-0.00135505,-0.00036535, -0.00036996,0.00050503,-0.00011073,0.00003303,-0.00019051,0.00011029,- 0.00008512,-0.00025069,0.00014550,-0.00006863,-0.00011871,0.00031032,0 .00226534,0.00005661,-0.00035336,0.00004671,-0.01067632,0.43982350,-0. 01010315,0.00044631,0.00323470,-0.02573399,0.01827781,-0.06684113,-0.0 0369757,0.00486432,0.00359836,-0.00060431,0.00035604,0.00543978,-0.000 03961,0.00032289,0.00002862,-0.00048457,-0.00026784,0.00478861,-0.0000 1883,-0.00028817,-0.00138000,0.00003828,-0.00001891,-0.00039354,0.0001 9315,-0.00006660,-0.00083070,-0.00000447,-0.00000974,-0.00028022,0.002 27770,0.00144161,-0.00041427,-0.00000422,0.00017972,-0.00027011,0.0004 9292,0.00284080,0.39087395,-0.00163879,0.00039686,-0.00054978,-0.00612 175,0.01493168,-0.02045482,-0.00107910,-0.00005550,-0.00038029,-0.0004 9554,0.00025407,0.00076077,0.00007152,0.00041270,-0.00001241,0.0002917 3,-0.00038604,0.00046179,-0.00026559,-0.00000406,-0.00035735,-0.000042 56,0.00000721,-0.00005504,0.00006413,-0.00003476,-0.00009140,0.0000138 8,0.00000304,-0.00005564,0.00014436,-0.00016782,-0.00000092,0.00004406 ,-0.00003632,0.00002408,-0.02847712,0.00077694,-0.00057015,0.05189291, -0.00021337,-0.00043993,0.00019302,0.01236096,-0.00986442,0.01955050,0 .00101536,0.00014249,0.00015690,0.00000525,-0.00025883,-0.00041275,-0. 00011182,0.00012808,-0.00004795,0.00026891,-0.00012446,-0.00047738,-0. 00016341,0.00019049,0.00009817,0.00001894,-0.00001174,0.00005089,0.000 04471,-0.00002899,0.00009178,0.00002592,0.00001735,0.00002346,-0.00019 212,0.00027365,-0.00013029,0.00000226,-0.00008514,0.00007283,-0.001467 70,-0.05587815,0.05530207,0.00635311,0.07656682,-0.00029177,0.00008718 ,-0.00022975,-0.01194867,0.01245761,-0.01105744,0.00033801,-0.00019947 ,-0.00004510,-0.00022701,-0.00005474,0.00006075,0.00018733,0.00002457, 0.00002812,0.00006193,0.00000640,0.00011135,-0.00026748,-0.00015014,-0 .00001078,0.00000977,0.00004079,0.00001628,-0.00007276,0.00003531,-0.0 0002768,-0.00002950,-0.00005551,0.00001699,-0.00002825,-0.00020299,-0. 00020116,-0.00001681,0.00004214,-0.00002219,0.00489174,0.05954191,-0.1 8093075,-0.00591183,-0.08274037,0.21818968,-0.00194651,0.00086072,-0.0 0003293,-0.01119590,0.02296897,0.01102892,-0.00180322,0.00003808,-0.00 011545,0.00008293,0.00036604,-0.00066771,0.00003679,0.00013617,-0.0000 0357,0.00023105,-0.00017659,-0.00014176,-0.00071687,-0.00013205,0.0001 4053,-0.00008384,0.00001784,0.00000890,0.00000096,-0.00000416,0.000067 37,-0.00001044,-0.00001133,0.00002506,0.00102274,0.00040888,0.00075701 ,-0.00009364,-0.00000085,-0.00010690,-0.03473026,0.02286447,0.02058720 ,0.00394328,0.00088024,0.00179690,0.05546736,0.00026064,-0.00018773,-0 .00024807,0.01762169,-0.01942114,-0.01019956,0.00061582,0.00001133,0.0 0007179,0.00023877,-0.00015997,0.00042098,-0.00029379,-0.00011984,-0.0 0005100,-0.00020204,0.00010491,0.00041802,0.00000280,0.00031794,-0.000 14257,0.00002079,-0.00004393,-0.00001474,0.00010238,-0.00005206,-0.000 04764,0.00003046,0.00005983,-0.00001372,0.00043710,0.00082978,0.000194 04,-0.00003749,-0.00007360,-0.00001614,0.02051318,-0.12035059,-0.08231 321,-0.00009711,0.00526428,-0.00001409,-0.01954313,0.16547578,-0.00001 752,0.00021927,0.00002893,0.00309572,-0.00176660,0.00439401,-0.0006824 5,0.00006477,-0.00018149,-0.00011453,0.00019752,-0.00025368,0.00002731 ,0.00014441,-0.00000828,0.00002460,-0.00022676,-0.00013675,0.00014982, 0.00009285,0.00025820,-0.00003509,-0.00001530,0.00002990,0.00002821,-0 .00001618,0.00004108,0.00001336,0.00005114,0.00003999,-0.00028274,-0.0 0003284,-0.00038067,-0.00001341,0.00002656,0.00016154,0.01927160,-0.08 626670,-0.11220331,0.00401748,-0.01262244,-0.02171232,-0.01851351,0.10 873056,0.12856217,-0.00012630,-0.00029567,0.00049360,-0.00198465,-0.00 116207,-0.00021844,0.00147739,-0.02206366,-0.00945262,-0.00221524,-0.0 0120082,-0.00064016,0.00016064,0.00018698,0.00016928,0.00002012,-0.000 06079,-0.00000159,-0.00005803,-0.00008687,-0.00002946,-0.00086824,0.00 001803,-0.00049892,-0.00000808,0.00002063,-0.00003634,-0.00001131,-0.0 0000626,-0.00005011,-0.04294341,0.03830256,0.01992004,0.00053509,0.006 21096,0.00844654,0.00034512,-0.00022844,-0.00046094,-0.00003069,0.0000 0460,-0.00001577,-0.00015440,-0.00006879,0.00003929,0.05740347,-0.0002 2542,-0.00024578,0.00025506,-0.00074842,-0.00018178,-0.00020963,-0.012 27836,-0.02767504,-0.01255842,-0.00070313,-0.00040763,-0.00046236,0.00 014821,-0.00006275,0.00032287,0.00026772,-0.00003607,0.00006698,-0.000 02418,-0.00005216,-0.00001972,-0.00011898,0.00054282,-0.00018666,-0.00 003442,0.00009552,-0.00002754,-0.00008496,-0.00006513,-0.00006392,0.03 427765,-0.16702231,-0.07070379,0.00159033,0.00201731,-0.00503810,-0.00 015092,0.00023341,0.00008548,0.00001822,-0.00004369,0.00001949,0.00005 694,-0.00003614,-0.00006392,-0.03983469,0.21022525,0.00016703,0.000093 62,0.00005493,-0.00002695,-0.00032712,0.00008339,-0.00322049,-0.008738 24,0.00103607,-0.00085949,-0.00022558,-0.00026786,0.00009418,-0.000115 29,-0.00000556,-0.00012204,0.00005849,-0.00004345,0.00000346,-0.000009 51,0.00000765,-0.00054108,0.00000238,0.00019894,-0.00000825,0.00003023 ,0.00002843,0.00001201,0.00001231,0.00001513,0.01776429,-0.06879587,-0 .06909743,0.00896430,-0.01603604,-0.01552396,-0.00012385,-0.00050654,- 0.00017133,-0.00003415,0.00000365,0.00001757,-0.00007638,-0.00004037,0 .00002084,-0.01708531,0.08644520,0.07736165,-0.00038923,0.00083573,0.0 0019411,-0.00061131,-0.00087040,-0.00063770,-0.03086918,0.00359581,-0. 01589168,-0.00068320,-0.00173988,0.00008099,-0.00048545,0.00011892,0.0 0037505,0.00048314,0.00035656,0.00018058,0.00032003,-0.00038180,-0.000 04817,0.00007765,0.00021904,-0.00037814,-0.00029264,0.00010168,-0.0001 2392,-0.00038381,-0.00024795,-0.00014509,-0.11035728,0.01307768,-0.026 34817,0.00484438,0.00321474,-0.00703882,0.00396055,-0.02374386,-0.0157 2592,-0.00026608,-0.00211059,-0.00054793,-0.00490782,-0.00354788,0.001 20109,-0.00865386,0.01683271,-0.00520660,0.27149881,0.00125935,-0.0010 2174,0.00050466,-0.00007251,-0.00031941,-0.00051989,0.00507155,0.01001 469,-0.00106512,-0.00290317,-0.00198539,-0.00044901,0.00040587,0.00029 123,0.00018907,0.00002383,-0.00060773,0.00002247,-0.00026757,0.0000624 0,-0.00008726,0.00052351,0.00025776,0.00016962,-0.00028015,0.00003327, -0.00003221,0.00018128,0.00003009,-0.00000057,0.01837521,-0.04098898,0 .01100760,0.00488861,-0.00249368,0.01377187,-0.02890417,-0.04130466,-0 .01823804,0.00104656,-0.00185274,0.00022201,-0.00322690,-0.00243307,0. 00003970,0.01925873,-0.01748514,0.00684009,0.02000131,0.24213956,0.000 02934,0.00000822,-0.00026600,0.00220307,0.00055173,-0.00011908,-0.0158 2346,-0.00218425,-0.00137894,0.00127417,-0.00017586,-0.00041075,0.0003 9755,-0.00005924,-0.00005106,0.00088401,0.00015313,0.00000447,0.000004 48,-0.00038064,0.00030264,-0.00019891,0.00045521,0.00032924,-0.0003553 5,0.00026449,0.00007793,-0.00041884,-0.00030394,0.00008236,-0.03405180 ,0.01071047,-0.05134318,-0.01370363,0.01630567,-0.02164041,-0.01874056 ,-0.01338438,-0.00112180,0.00192117,0.00178293,0.00289958,0.00110006,- 0.00047244,-0.00011986,-0.00082854,0.00393983,0.00809550,-0.04963157,- 0.01225954,0.50526810,0.00008047,-0.00020373,-0.00019074,0.00018943,-0 .00005491,-0.00044066,-0.00034857,-0.00156411,0.00111867,0.00047453,0. 00040733,-0.00027549,0.00013663,-0.00004384,-0.00012042,0.00005728,-0. 00004829,-0.00008608,-0.00006729,0.00008388,0.00013061,-0.00008109,-0. 00000447,0.00024541,0.00004901,0.00000936,0.00008877,0.00004074,0.0000 2547,0.00009098,0.01473625,0.00497109,-0.01667800,-0.00291171,0.001956 18,-0.00229720,-0.00372565,0.00019028,0.00125604,-0.00015561,0.0005776 4,0.00091338,0.00100178,0.00047591,-0.00026742,-0.00044341,-0.00011199 ,0.00188505,-0.07677574,-0.01972515,0.12318962,0.05754062,-0.00009786, 0.00003813,-0.00007266,0.00027259,0.00034215,-0.00040138,-0.00130425,- 0.00061401,-0.00014496,0.00038961,0.00023061,0.00013083,-0.00016892,0. 00000035,-0.00003808,0.00005958,0.00020282,-0.00001305,0.00003240,-0.0 0005077,0.00008986,-0.00010422,-0.00011897,-0.00007012,0.00005664,-0.0 0003167,0.00000860,-0.00003732,-0.00002796,0.00001049,0.00291202,-0.00 042669,0.01220797,0.00093438,-0.00047036,0.00038551,-0.00033472,0.0014 2983,0.00185849,0.00015543,0.00070494,0.00137684,0.00125362,0.00072671 ,-0.00007319,-0.00020846,0.00020117,-0.00071953,-0.01883781,-0.0229467 1,0.04399897,0.00707831,0.02517243,0.00013639,0.00008037,0.00011673,-0 .00099351,-0.00103392,0.00004567,0.00326615,0.00310292,-0.00061557,-0. 00107611,0.00000858,0.00003109,-0.00027964,-0.00002592,0.00008473,-0.0 0072951,-0.00013650,-0.00007186,0.00002920,0.00030271,-0.00012787,0.00 019675,-0.00042919,-0.00007849,0.00027938,-0.00020798,-0.00001067,0.00 037590,0.00025800,-0.00001297,-0.00685514,0.01007607,-0.02517994,-0.00 249668,0.00049301,0.00074890,0.00516847,-0.00006347,-0.00354275,0.0002 3707,0.00059417,-0.00126774,-0.00126780,-0.00001162,0.00050204,0.00047 989,-0.00229190,-0.00187312,0.11356044,0.04282078,-0.39649354,-0.10975 127,-0.03782438,0.44344610,-0.00316265,0.00314726,-0.00073632,-0.05000 822,-0.00997212,-0.00255197,-0.00135724,-0.00388559,0.00079997,0.00099 713,0.00096883,0.00010553,-0.00042328,-0.00023416,-0.00012534,-0.00127 503,-0.00029117,-0.00047028,0.00020546,0.00057310,0.00008371,-0.000118 59,-0.00040165,0.00000576,0.00038616,-0.00016472,0.00008988,0.00008956 ,0.00034540,0.00000408,0.00972940,0.01877819,0.00584882,-0.00094753,-0 .00043649,-0.00060055,-0.19031208,-0.08365902,0.03260318,-0.01789309,- 0.01729898,0.01115861,-0.00614358,-0.01652954,-0.00794186,-0.00244441, 0.00112380,-0.00158579,-0.04650974,-0.01565671,0.00274645,0.01020243,0 .00794945,-0.00027940,0.29898603,0.00041398,0.00076784,-0.00008798,-0. 00178770,0.00880789,-0.00207243,-0.00466357,-0.00454906,-0.00074041,0. 00155401,0.00096314,0.00054960,-0.00049812,-0.00000683,-0.00015521,0.0 0013860,0.00060858,0.00010698,0.00043636,-0.00011509,0.00009968,-0.000 28059,-0.00007779,-0.00006704,0.00020761,-0.00005329,-0.00000739,-0.00 012886,-0.00002028,0.00000234,0.01762726,-0.02265660,-0.00237550,0.000 14648,0.00060654,-0.00182603,-0.07879756,-0.09282403,0.01522631,-0.023 57418,-0.01469917,0.00956352,-0.02675693,-0.02991262,-0.00848317,0.001 21404,-0.00000157,0.00202861,-0.00687422,-0.11938426,-0.04895372,0.005 98011,-0.00436457,-0.01570801,0.11564442,0.27690811,-0.00062060,0.0003 9536,0.00015791,-0.00521211,-0.00194335,0.00381721,-0.00096754,-0.0013 4727,-0.00037767,0.00035559,0.00021711,0.00007681,-0.00012137,-0.00011 320,-0.00000639,-0.00023173,0.00009813,-0.00001582,0.00003743,0.000087 36,-0.00012811,-0.00005388,-0.00001975,-0.00009424,0.00006198,-0.00001 439,-0.00002137,-0.00001021,0.00003119,-0.00005621,0.00143079,0.000908 46,0.00464449,0.00087917,-0.00083450,-0.00092461,0.03005347,0.01053075 ,-0.03958582,0.02105104,0.01851123,-0.00583577,-0.01458528,-0.01625064 ,0.00095782,-0.00023020,0.00049113,0.00006239,0.00613006,-0.04293971,- 0.04411380,0.00118876,-0.02070966,-0.01570067,-0.03915448,0.05290208,0 .09714329||-0.00001268,0.00000359,-0.00000154,0.00001739,-0.00000926,0 .00000132,-0.00001237,0.00000444,-0.00000834,0.00000200,-0.00000103,0. 00000090,0.00000245,-0.00000023,0.00000107,0.00000300,-0.00000066,0.00 000106,0.00000037,-0.00000134,0.,0.00000081,-0.00000106,0.00000026,0.0 0000011,-0.00000103,-0.00000067,-0.00000087,0.00000056,-0.00000006,0.0 0000061,0.00000832,0.00001580,0.00000180,-0.00000063,-0.00000300,-0.00 000657,0.00000921,0.00000056,0.00000079,-0.00000278,0.00000124,0.00000 012,-0.00000125,-0.00000098,-0.00000081,-0.00000375,-0.00000466,-0.000 00554,0.00001063,0.00001132,0.00000576,-0.00000004,-0.00001120,0.00000 363,-0.00001368,-0.00000308|||@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 12:24:44 2017.