Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 20888. 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 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.41559 -2.73264 -0.34079 C -2.69365 -1.50752 -0.34079 C -3.41152 -0.28365 -0.34042 C -4.83294 -0.31302 -0.34027 H -0.70531 -2.44987 -0.3969 H -2.88886 -3.66401 -0.34101 C -1.25266 -1.49536 -0.39692 C -2.69823 0.96426 -0.38319 H -5.38697 0.60237 -0.34019 C -1.31591 0.94114 -0.34058 C -0.5999 -0.28075 -0.34104 H -3.26269 1.90881 -0.38293 H -0.75522 1.88747 -0.34076 H 0.49973 -0.25428 -0.34122 H -4.48555 -2.72312 -0.34057 H -5.34868 -1.25053 -0.34023 S -1.68111 -1.1087 0.84559 O -0.51389 -0.9963 1.73141 O -2.43719 0.32447 0.79978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 estimate D2E/DX2 ! ! R2 R(1,6) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 estimate D2E/DX2 ! ! R5 R(2,7) 1.4421 estimate D2E/DX2 ! ! R6 R(3,4) 1.4217 estimate D2E/DX2 ! ! R7 R(3,8) 1.438 estimate D2E/DX2 ! ! R8 R(4,9) 1.07 estimate D2E/DX2 ! ! R9 R(4,16) 1.07 estimate D2E/DX2 ! ! R10 R(5,7) 1.1003 estimate D2E/DX2 ! ! R11 R(7,11) 1.38 estimate D2E/DX2 ! ! R12 R(7,17) 1.37 estimate D2E/DX2 ! ! R13 R(8,10) 1.3832 estimate D2E/DX2 ! ! R14 R(8,12) 1.1003 estimate D2E/DX2 ! ! R15 R(8,19) 1.37 estimate D2E/DX2 ! ! R16 R(10,11) 1.4162 estimate D2E/DX2 ! ! R17 R(10,13) 1.1 estimate D2E/DX2 ! ! R18 R(11,14) 1.0999 estimate D2E/DX2 ! ! R19 R(17,18) 1.4696 estimate D2E/DX2 ! ! R20 R(17,19) 1.621 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.0959 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.9673 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.8864 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2103 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.8392 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.9204 estimate D2E/DX2 ! ! A10 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,16) 120.0 estimate D2E/DX2 ! ! A12 A(9,4,16) 120.0 estimate D2E/DX2 ! ! A13 A(2,7,5) 119.3235 estimate D2E/DX2 ! ! A14 A(2,7,11) 118.5858 estimate D2E/DX2 ! ! A15 A(2,7,17) 69.7934 estimate D2E/DX2 ! ! A16 A(5,7,11) 121.8846 estimate D2E/DX2 ! ! A17 A(5,7,17) 113.6026 estimate D2E/DX2 ! ! A18 A(11,7,17) 82.1143 estimate D2E/DX2 ! ! A19 A(3,8,10) 118.7045 estimate D2E/DX2 ! ! A20 A(3,8,12) 119.3713 estimate D2E/DX2 ! ! A21 A(3,8,19) 70.3403 estimate D2E/DX2 ! ! A22 A(10,8,12) 121.8034 estimate D2E/DX2 ! ! A23 A(10,8,19) 77.0071 estimate D2E/DX2 ! ! A24 A(12,8,19) 119.8954 estimate D2E/DX2 ! ! A25 A(8,10,11) 121.3108 estimate D2E/DX2 ! ! A26 A(8,10,13) 119.6722 estimate D2E/DX2 ! ! A27 A(11,10,13) 118.9839 estimate D2E/DX2 ! ! A28 A(7,11,10) 121.3477 estimate D2E/DX2 ! ! A29 A(7,11,14) 119.6063 estimate D2E/DX2 ! ! A30 A(10,11,14) 118.991 estimate D2E/DX2 ! ! A31 A(7,17,18) 108.6547 estimate D2E/DX2 ! ! A32 A(7,17,19) 111.7012 estimate D2E/DX2 ! ! A33 A(18,17,19) 108.6547 estimate D2E/DX2 ! ! A34 A(8,19,17) 121.7462 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.9964 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 2.5879 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 0.0036 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -177.4121 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -0.0096 estimate D2E/DX2 ! ! D6 D(1,2,3,8) -178.0351 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 177.4346 estimate D2E/DX2 ! ! D8 D(7,2,3,8) -0.5909 estimate D2E/DX2 ! ! D9 D(1,2,7,5) -2.594 estimate D2E/DX2 ! ! D10 D(1,2,7,11) -177.4764 estimate D2E/DX2 ! ! D11 D(1,2,7,17) -109.0099 estimate D2E/DX2 ! ! D12 D(3,2,7,5) -179.9894 estimate D2E/DX2 ! ! D13 D(3,2,7,11) 5.1282 estimate D2E/DX2 ! ! D14 D(3,2,7,17) 73.5947 estimate D2E/DX2 ! ! D15 D(2,3,4,9) -179.9878 estimate D2E/DX2 ! ! D16 D(2,3,4,16) 0.0122 estimate D2E/DX2 ! ! D17 D(8,3,4,9) -1.9843 estimate D2E/DX2 ! ! D18 D(8,3,4,16) 178.0157 estimate D2E/DX2 ! ! D19 D(2,3,8,10) -3.9429 estimate D2E/DX2 ! ! D20 D(2,3,8,12) 179.9799 estimate D2E/DX2 ! ! D21 D(2,3,8,19) -66.0494 estimate D2E/DX2 ! ! D22 D(4,3,8,10) 178.0661 estimate D2E/DX2 ! ! D23 D(4,3,8,12) 1.9888 estimate D2E/DX2 ! ! D24 D(4,3,8,19) 115.9595 estimate D2E/DX2 ! ! D25 D(2,7,11,10) -5.2021 estimate D2E/DX2 ! ! D26 D(2,7,11,14) 177.5209 estimate D2E/DX2 ! ! D27 D(5,7,11,10) -179.947 estimate D2E/DX2 ! ! D28 D(5,7,11,14) 2.7761 estimate D2E/DX2 ! ! D29 D(17,7,11,10) -67.0 estimate D2E/DX2 ! ! D30 D(17,7,11,14) 115.7231 estimate D2E/DX2 ! ! D31 D(2,7,17,18) 172.3743 estimate D2E/DX2 ! ! D32 D(2,7,17,19) -67.7771 estimate D2E/DX2 ! ! D33 D(5,7,17,18) 58.2524 estimate D2E/DX2 ! ! D34 D(5,7,17,19) 178.101 estimate D2E/DX2 ! ! D35 D(11,7,17,18) -63.1747 estimate D2E/DX2 ! ! D36 D(11,7,17,19) 56.6738 estimate D2E/DX2 ! ! D37 D(3,8,10,11) 4.0075 estimate D2E/DX2 ! ! D38 D(3,8,10,13) -178.1051 estimate D2E/DX2 ! ! D39 D(12,8,10,11) 179.9849 estimate D2E/DX2 ! ! D40 D(12,8,10,13) -2.1277 estimate D2E/DX2 ! ! D41 D(19,8,10,11) 62.6754 estimate D2E/DX2 ! ! D42 D(19,8,10,13) -119.4372 estimate D2E/DX2 ! ! D43 D(3,8,19,17) 63.3095 estimate D2E/DX2 ! ! D44 D(10,8,19,17) -63.981 estimate D2E/DX2 ! ! D45 D(12,8,19,17) 176.5987 estimate D2E/DX2 ! ! D46 D(8,10,11,7) 0.6286 estimate D2E/DX2 ! ! D47 D(8,10,11,14) 177.922 estimate D2E/DX2 ! ! D48 D(13,10,11,7) -177.273 estimate D2E/DX2 ! ! D49 D(13,10,11,14) 0.0203 estimate D2E/DX2 ! ! D50 D(7,17,19,8) 5.644 estimate D2E/DX2 ! ! D51 D(18,17,19,8) 125.4926 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.415589 -2.732639 -0.340793 2 6 0 -2.693651 -1.507518 -0.340793 3 6 0 -3.411521 -0.283652 -0.340423 4 6 0 -4.832937 -0.313025 -0.340269 5 1 0 -0.705315 -2.449867 -0.396897 6 1 0 -2.888857 -3.664011 -0.341011 7 6 0 -1.252661 -1.495359 -0.396917 8 6 0 -2.698233 0.964265 -0.383187 9 1 0 -5.386967 0.602371 -0.340187 10 6 0 -1.315910 0.941142 -0.340581 11 6 0 -0.599898 -0.280750 -0.341040 12 1 0 -3.262689 1.908806 -0.382927 13 1 0 -0.755218 1.887473 -0.340759 14 1 0 0.499730 -0.254285 -0.341222 15 1 0 -4.485546 -2.723116 -0.340574 16 1 0 -5.348678 -1.250527 -0.340235 17 16 0 -1.681112 -1.108698 0.845589 18 8 0 -0.513888 -0.996297 1.731410 19 8 0 -2.437190 0.324467 0.799782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422011 0.000000 3 C 2.448990 1.418868 0.000000 4 C 2.804177 2.450175 1.421719 0.000000 5 H 2.725563 2.201056 3.466875 4.648286 0.000000 6 H 1.070000 2.165310 3.420527 3.874087 2.499025 7 C 2.492442 1.442134 2.476308 3.770875 1.100306 8 C 3.766098 2.472150 1.438021 2.488026 3.953252 9 H 3.874097 3.421343 2.165046 1.070000 5.589029 10 C 4.231468 2.809645 2.427284 3.733954 3.446003 11 C 3.733614 2.426677 2.811625 4.233162 2.172395 12 H 4.644154 3.463646 2.197914 2.721035 5.053551 13 H 5.331323 3.909410 3.430704 4.633571 4.337990 14 H 4.633785 3.430492 3.911361 5.332991 2.505157 15 H 1.070000 2.165310 2.665430 2.434999 3.790513 16 H 2.435875 2.667436 2.165046 1.070000 4.796086 17 S 2.655766 1.609905 2.254249 3.460253 2.072363 18 O 3.965952 3.050694 3.632716 4.838687 2.584415 19 O 3.406475 2.173212 1.618393 2.728684 3.482580 6 7 8 9 10 6 H 0.000000 7 C 2.717226 0.000000 8 C 4.632392 2.853001 0.000000 9 H 4.943943 4.636397 2.713321 0.000000 10 C 4.866374 2.437973 1.383173 4.085129 0.000000 11 C 4.084824 1.380035 2.440256 4.867847 1.416225 12 H 5.585498 3.953320 1.100349 2.494225 2.174423 13 H 5.947385 3.419672 2.151609 4.806723 1.099963 14 H 4.807157 2.148079 3.422512 5.948703 2.173843 15 H 1.853294 3.458628 4.097936 3.445493 4.844934 16 H 3.446102 4.103719 3.454274 1.853294 4.589840 17 S 3.065337 1.370000 2.615645 4.250551 2.396292 18 O 4.129420 2.307515 3.617552 5.531198 2.947890 19 O 4.172933 2.479307 1.370000 3.174578 1.714055 11 12 13 14 15 11 C 0.000000 12 H 3.447661 0.000000 13 H 2.173779 2.507916 0.000000 14 H 1.099946 4.340103 2.482342 0.000000 15 H 4.589490 4.790811 5.930673 5.563102 0.000000 16 H 4.846791 3.786101 5.562996 5.932654 1.706901 17 S 1.806270 3.621597 3.352871 2.625760 3.446473 18 O 2.194186 4.523930 3.559249 2.423594 4.800946 19 O 2.245753 2.142517 2.563758 3.203490 3.844988 16 17 18 19 16 H 0.000000 17 S 3.857114 0.000000 18 O 5.266074 1.469600 0.000000 19 O 3.501001 1.621022 2.512257 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 1.452828 -1.957938 0.317001 2 6 0 0.671038 -0.774074 0.413881 3 6 0 1.266280 0.473838 0.095155 4 6 0 2.627879 0.509153 -0.312382 5 1 0 -1.144535 -1.794028 1.126648 6 1 0 1.018546 -2.906729 0.553847 7 6 0 -0.692195 -0.821301 0.881979 8 6 0 0.503138 1.685371 0.228229 9 1 0 3.089500 1.443332 -0.555520 10 6 0 -0.829232 1.595061 0.588504 11 6 0 -1.422820 0.349203 0.906599 12 1 0 0.972507 2.648946 -0.020737 13 1 0 -1.435974 2.509405 0.664385 14 1 0 -2.476434 0.325605 1.221596 15 1 0 2.475372 -1.899953 0.007256 16 1 0 3.191012 -0.398448 -0.375960 17 16 0 -0.662079 -0.552645 -0.461084 18 8 0 -2.036921 -0.590068 -0.978899 19 8 0 -0.032857 0.909857 -0.765847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9704604 1.4190297 1.0415360 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.745446524452 -3.699967461436 0.599044149454 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 1.268077363825 -1.462788390384 0.782121564089 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 2.392922421657 0.895424839472 0.179817815978 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 4.965971957706 0.962159346433 -0.590316494152 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.162858418767 -3.390221172084 2.129056545025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.924772780625 -5.492921499758 1.046618266434 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.308058686098 -1.552033129360 1.666698962577 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 0.950793873864 3.184889506164 0.431289454018 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 5.838308050406 2.727501735149 -1.049781550193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.567022236028 3.014228637558 1.112111983606 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -2.688739816957 0.659897422212 1.713223958990 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.837771928423 5.005783093066 -0.039187708327 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.713597192510 4.742088443189 1.255505489084 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -4.679781713603 0.615305126965 2.308481368588 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 4.677774636523 -3.590390837069 0.013712446730 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 6.030138160401 -0.752958002483 -0.710462062584 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 -1.251147731400 -1.044347953961 -0.871321633031 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 -3.849222666384 -1.115066371548 -1.849851415455 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 -0.062091451570 1.719380840603 -1.447241713746 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 375.2826346423 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) = 0.633167323503 A.U. after 23 cycles NFock= 22 Conv=0.67D-08 -V/T= 1.0179 ********************************************************************** 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 -- -1.47593 -1.25224 -1.12568 -1.02954 -0.98941 Alpha occ. eigenvalues -- -0.91823 -0.91535 -0.85337 -0.78364 -0.71610 Alpha occ. eigenvalues -- -0.69166 -0.65230 -0.64090 -0.62540 -0.59517 Alpha occ. eigenvalues -- -0.57528 -0.53631 -0.53136 -0.52641 -0.51126 Alpha occ. eigenvalues -- -0.48871 -0.47755 -0.47354 -0.44199 -0.42495 Alpha occ. eigenvalues -- -0.39533 -0.35271 -0.31385 -0.28374 Alpha virt. eigenvalues -- -0.03637 -0.01993 0.00275 0.03882 0.04458 Alpha virt. eigenvalues -- 0.07656 0.08849 0.10461 0.10840 0.11740 Alpha virt. eigenvalues -- 0.12576 0.13595 0.14101 0.16326 0.16927 Alpha virt. eigenvalues -- 0.17664 0.18127 0.18554 0.21033 0.22252 Alpha virt. eigenvalues -- 0.22715 0.24343 0.25842 0.29281 0.30591 Alpha virt. eigenvalues -- 0.30667 0.31416 0.33015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.47593 -1.25224 -1.12568 -1.02954 -0.98941 1 1 C 1S 0.04972 -0.04133 0.23873 0.06198 -0.10408 2 1PX -0.04159 0.03347 -0.06433 0.00944 -0.02223 3 1PY 0.03886 -0.00646 0.10665 0.03135 -0.03782 4 1PZ -0.00369 -0.00474 -0.00525 -0.01790 0.00126 5 2 C 1S 0.29713 -0.06876 0.43565 0.05798 -0.06345 6 1PX -0.15096 0.10235 0.02867 0.09109 -0.13206 7 1PY 0.07543 0.09891 -0.00557 0.02998 -0.02635 8 1PZ -0.04181 -0.01903 -0.04672 -0.09229 -0.01258 9 3 C 1S 0.18940 0.23803 0.26625 0.17373 -0.33907 10 1PX -0.13568 -0.10984 0.00556 0.01655 -0.13989 11 1PY -0.02441 0.12239 -0.13692 -0.04138 -0.07559 12 1PZ -0.00336 -0.04126 0.00206 -0.07908 -0.03341 13 4 C 1S 0.01756 0.05655 0.13606 0.12982 -0.31801 14 1PX -0.02892 -0.05220 -0.06983 -0.05469 0.09896 15 1PY -0.00399 0.01697 -0.03456 -0.01484 -0.00805 16 1PZ 0.00254 0.00363 0.02133 0.00337 -0.04216 17 5 H 1S 0.09952 -0.11223 0.02509 -0.06059 -0.01373 18 6 H 1S 0.01920 -0.02449 0.08089 0.01249 -0.03075 19 7 C 1S 0.39136 -0.27597 0.07969 -0.19682 0.01842 20 1PX 0.03765 0.03563 0.20473 0.03435 0.03739 21 1PY 0.10521 0.01705 -0.08075 -0.08457 0.01440 22 1PZ -0.17109 0.10452 -0.01454 -0.05665 -0.01222 23 8 C 1S 0.17910 0.40432 -0.07234 -0.12771 -0.32925 24 1PX -0.06548 -0.08394 0.13204 0.13734 -0.09069 25 1PY -0.12172 -0.14701 -0.04029 -0.08667 -0.03506 26 1PZ -0.03053 -0.12088 0.01075 -0.10401 -0.07175 27 9 H 1S 0.00412 0.02549 0.03534 0.04342 -0.13143 28 10 C 1S 0.17605 0.20237 -0.22683 -0.36906 -0.16158 29 1PX 0.05146 0.14572 0.00491 -0.00206 -0.07048 30 1PY -0.10965 0.00070 0.04717 0.03582 -0.05632 31 1PZ -0.04191 -0.08174 0.04238 -0.04354 -0.03295 32 11 C 1S 0.26052 -0.09303 -0.20947 -0.31133 -0.04005 33 1PX 0.12098 0.01196 0.00808 -0.07588 0.01368 34 1PY -0.07159 0.13393 -0.03503 -0.06073 -0.02734 35 1PZ -0.09627 0.01691 0.07637 -0.02701 -0.00595 36 12 H 1S 0.02853 0.11242 -0.02169 -0.04857 -0.16901 37 13 H 1S 0.03002 0.05190 -0.08070 -0.14647 -0.07597 38 14 H 1S 0.05527 -0.04061 -0.08292 -0.10376 -0.02689 39 15 H 1S 0.01105 -0.00402 0.09211 0.04206 -0.07305 40 16 H 1S 0.00653 0.00980 0.06838 0.05714 -0.12732 41 17 S 1S 0.48761 -0.25481 -0.10248 0.23982 0.04172 42 1PX 0.03465 0.14063 0.34668 -0.09027 0.18903 43 1PY 0.08443 0.13713 -0.10458 0.04146 0.14435 44 1PZ 0.21409 -0.10241 0.10814 -0.22962 0.01299 45 1D 0 0.02249 -0.02944 0.01407 -0.04711 0.00144 46 1D+1 0.01663 -0.00896 0.00462 0.03799 -0.02463 47 1D-1 -0.00364 0.01631 -0.01613 -0.01636 -0.02029 48 1D+2 0.00796 -0.02211 -0.00923 0.03961 -0.05022 49 1D-2 0.00682 0.01445 -0.00482 0.02530 0.01652 50 18 O 1S 0.07878 -0.17094 -0.41170 0.46200 -0.34056 51 1PX 0.08800 -0.10325 -0.16196 0.18596 -0.07699 52 1PY 0.01511 0.01199 -0.02973 0.00310 0.02467 53 1PZ 0.06617 -0.06867 -0.07959 0.02178 -0.04146 54 19 O 1S 0.26295 0.47554 -0.13491 0.33319 0.48395 55 1PX -0.00390 0.12002 0.12701 0.05460 -0.12444 56 1PY -0.07826 0.11741 -0.07725 -0.15954 -0.17825 57 1PZ 0.16267 0.20718 -0.03803 -0.07343 -0.06906 6 7 8 9 10 O O O O O Eigenvalues -- -0.91823 -0.91535 -0.85337 -0.78364 -0.71610 1 1 C 1S 0.46639 0.13783 0.33031 -0.20480 -0.27756 2 1PX -0.07372 0.06689 0.03564 -0.01598 -0.11660 3 1PY 0.04032 0.05714 -0.05743 -0.00139 0.18610 4 1PZ 0.00844 -0.02390 0.00646 -0.02039 0.04680 5 2 C 1S 0.23783 0.06823 -0.13896 -0.08826 0.23314 6 1PX 0.07330 0.21612 0.08887 -0.17678 -0.04444 7 1PY -0.27378 0.08356 -0.25088 -0.05408 0.05725 8 1PZ 0.00059 -0.06834 0.06708 -0.05020 0.12606 9 3 C 1S -0.26038 0.11802 -0.09964 -0.13743 0.02731 10 1PX -0.07357 0.12149 0.20545 0.23876 0.04689 11 1PY -0.10554 -0.21243 0.09519 0.00619 -0.19162 12 1PZ 0.05077 -0.00061 -0.10334 -0.06576 0.00110 13 4 C 1S -0.23826 0.22566 0.28845 0.41657 0.09914 14 1PX 0.08204 -0.02378 0.03975 0.10337 0.00476 15 1PY -0.05238 -0.07466 -0.00158 0.02677 -0.04410 16 1PZ -0.01385 0.01979 -0.01609 -0.02885 0.00462 17 5 H 1S -0.01120 -0.17013 0.18316 0.00486 0.14505 18 6 H 1S 0.21962 0.02113 0.18361 -0.09974 -0.20179 19 7 C 1S -0.10428 -0.24452 0.21246 -0.00171 0.17398 20 1PX 0.16358 -0.02809 -0.22446 0.10583 0.15880 21 1PY -0.14336 0.19722 -0.06447 -0.13672 -0.15348 22 1PZ -0.02614 0.05331 0.08608 -0.17367 0.15566 23 8 C 1S 0.06431 -0.28398 -0.05611 0.02560 -0.22435 24 1PX -0.23890 -0.06499 0.01086 -0.13405 -0.17339 25 1PY 0.11469 -0.04656 0.01979 0.21375 -0.09075 26 1PZ 0.02329 0.11322 -0.19111 0.04720 -0.12229 27 9 H 1S -0.11562 0.06496 0.14987 0.24683 0.02545 28 10 C 1S 0.26284 0.24848 -0.11808 0.17389 0.12675 29 1PX 0.06128 -0.20985 -0.05353 0.05368 -0.13487 30 1PY 0.10704 -0.14389 -0.03637 0.18216 0.05756 31 1PZ -0.05719 0.07385 -0.04985 -0.07952 0.01489 32 11 C 1S -0.16396 0.30433 0.19541 -0.26985 0.01829 33 1PX 0.00152 -0.00357 -0.08001 0.06404 -0.04032 34 1PY 0.15836 0.21517 -0.15960 0.06761 0.09250 35 1PZ -0.02488 -0.04289 0.03505 -0.08675 0.10998 36 12 H 1S 0.02228 -0.16196 0.01349 0.08742 -0.17969 37 13 H 1S 0.14099 0.11388 -0.05180 0.14504 0.13481 38 14 H 1S -0.07289 0.12622 0.13271 -0.16917 0.05348 39 15 H 1S 0.17770 0.11577 0.18949 -0.08316 -0.19809 40 16 H 1S -0.05093 0.14183 0.16825 0.21308 0.05161 41 17 S 1S 0.02935 -0.00373 -0.12752 0.22954 -0.25336 42 1PX -0.00085 0.03882 -0.11011 0.07547 0.00483 43 1PY -0.06957 0.23329 -0.03545 -0.02036 -0.11949 44 1PZ -0.08831 -0.10550 0.09026 -0.01519 0.04435 45 1D 0 -0.02512 -0.03402 0.02457 0.00805 0.00734 46 1D+1 0.03912 -0.01638 -0.05101 0.00825 0.04088 47 1D-1 -0.01217 0.02082 -0.01152 -0.03486 -0.00908 48 1D+2 0.01200 -0.01541 -0.02442 -0.03027 0.02485 49 1D-2 -0.01687 0.00616 -0.01104 -0.00323 -0.01074 50 18 O 1S 0.18996 -0.03937 -0.09584 -0.21191 0.33316 51 1PX 0.05061 -0.00193 -0.05808 0.08068 -0.15209 52 1PY -0.01417 0.07228 -0.00805 -0.00680 -0.05558 53 1PZ -0.02365 -0.01595 0.05003 -0.01321 -0.06133 54 19 O 1S 0.04984 0.00841 0.33605 0.05842 0.17115 55 1PX -0.13030 -0.19575 0.02183 -0.23389 0.06605 56 1PY 0.11780 -0.25142 0.21081 -0.03281 0.24629 57 1PZ 0.02468 -0.05847 -0.07948 -0.07739 -0.04875 11 12 13 14 15 O O O O O Eigenvalues -- -0.69166 -0.65230 -0.64090 -0.62540 -0.59517 1 1 C 1S 0.01888 -0.08241 0.01388 0.04148 0.03241 2 1PX 0.10227 0.10011 -0.06995 0.08938 0.27424 3 1PY 0.01311 0.24377 0.00287 -0.16268 -0.12318 4 1PZ 0.02440 -0.04681 0.08052 0.02092 -0.13459 5 2 C 1S 0.00824 0.09970 0.11667 -0.16534 -0.08392 6 1PX 0.05494 0.31109 -0.08672 0.03046 -0.12716 7 1PY 0.09522 0.15236 -0.02354 0.09909 0.19110 8 1PZ 0.15135 -0.09056 0.19857 0.04930 -0.15360 9 3 C 1S -0.07033 0.08366 -0.05814 0.14828 -0.15282 10 1PX 0.02636 0.06012 0.02321 -0.03570 -0.22917 11 1PY -0.11586 -0.31018 0.05817 0.03575 -0.12069 12 1PZ 0.15641 0.06330 0.09926 0.04706 -0.15567 13 4 C 1S 0.10631 -0.13224 0.01923 -0.01298 0.04259 14 1PX 0.12447 -0.12431 0.05076 -0.06660 0.25208 15 1PY -0.08592 -0.18924 0.09489 -0.02778 -0.16429 16 1PZ 0.02173 0.07596 0.01422 0.03845 -0.14831 17 5 H 1S -0.07750 0.06996 -0.02482 0.38565 -0.10565 18 6 H 1S -0.01997 -0.20653 0.03252 0.10744 -0.00247 19 7 C 1S 0.05592 0.02244 0.13228 0.20083 0.03364 20 1PX 0.04331 -0.28762 0.18007 -0.19917 -0.03943 21 1PY 0.20072 0.01730 0.17743 -0.36318 0.22727 22 1PZ 0.06528 0.03437 0.26562 0.25855 -0.02965 23 8 C 1S -0.04438 0.08606 0.18331 -0.01795 -0.02291 24 1PX -0.23713 -0.10605 0.20317 -0.08039 -0.10337 25 1PY -0.11831 0.28259 0.31385 -0.19060 0.08319 26 1PZ 0.07615 -0.00166 0.15884 0.28830 -0.03813 27 9 H 1S 0.03608 -0.20753 0.08064 -0.05039 0.02724 28 10 C 1S -0.14006 -0.03786 -0.05554 0.15189 0.03486 29 1PX 0.32419 0.12281 0.06721 0.10786 0.01739 30 1PY -0.19242 0.24872 0.02306 0.12805 0.24924 31 1PZ -0.15660 -0.11960 0.10694 0.09119 0.12150 32 11 C 1S -0.12369 -0.01330 0.08647 -0.14825 -0.01742 33 1PX 0.28660 -0.12646 0.10124 0.06981 0.05475 34 1PY -0.18773 -0.28366 -0.09045 -0.04270 -0.15213 35 1PZ -0.08907 0.00840 0.13445 0.09836 0.13480 36 12 H 1S -0.16204 0.16674 0.30974 -0.17871 0.00943 37 13 H 1S -0.28984 0.06670 -0.02785 0.11399 0.15452 38 14 H 1S -0.22824 0.07061 0.01501 -0.08809 -0.01537 39 15 H 1S 0.07837 0.03095 -0.05015 0.06871 0.23200 40 16 H 1S 0.14107 -0.00953 -0.02669 -0.01007 0.22902 41 17 S 1S -0.15137 0.03685 -0.13501 -0.02295 -0.02580 42 1PX -0.08609 -0.06855 0.09224 0.00544 0.13045 43 1PY 0.11475 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0.76809 39 15 H 1S 0.00000 0.00000 0.00000 0.82366 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83191 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 1.52359 42 1PX 0.00000 0.84219 43 1PY 0.00000 0.00000 0.65799 44 1PZ 0.00000 0.00000 0.00000 0.72865 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.09193 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 0.08684 47 1D-1 0.00000 0.04345 48 1D+2 0.00000 0.00000 0.07909 49 1D-2 0.00000 0.00000 0.00000 0.07195 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.89159 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 1.40376 52 1PY 0.00000 1.75287 53 1PZ 0.00000 0.00000 1.76556 54 19 O 1S 0.00000 0.00000 0.00000 1.84120 55 1PX 0.00000 0.00000 0.00000 0.00000 1.67120 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 1.46412 57 1PZ 0.00000 1.65213 Gross orbital populations: 1 1 1 C 1S 1.12305 2 1PX 1.11616 3 1PY 1.01669 4 1PZ 1.17770 5 2 C 1S 1.05036 6 1PX 0.93862 7 1PY 1.03252 8 1PZ 1.05039 9 3 C 1S 1.07117 10 1PX 0.92912 11 1PY 0.89700 12 1PZ 0.96470 13 4 C 1S 1.12147 14 1PX 0.98742 15 1PY 1.15512 16 1PZ 1.23452 17 5 H 1S 0.71454 18 6 H 1S 0.84776 19 7 C 1S 1.04617 20 1PX 1.06385 21 1PY 1.14382 22 1PZ 1.43744 23 8 C 1S 1.09325 24 1PX 0.98783 25 1PY 1.04699 26 1PZ 0.85655 27 9 H 1S 0.84101 28 10 C 1S 1.11189 29 1PX 0.99004 30 1PY 1.02910 31 1PZ 0.84382 32 11 C 1S 1.07897 33 1PX 1.12514 34 1PY 0.93912 35 1PZ 1.30504 36 12 H 1S 0.81301 37 13 H 1S 0.82689 38 14 H 1S 0.76809 39 15 H 1S 0.82366 40 16 H 1S 0.83191 41 17 S 1S 1.52359 42 1PX 0.84219 43 1PY 0.65799 44 1PZ 0.72865 45 1D 0 0.09193 46 1D+1 0.08684 47 1D-1 0.04345 48 1D+2 0.07909 49 1D-2 0.07195 50 18 O 1S 1.89159 51 1PX 1.40376 52 1PY 1.75287 53 1PZ 1.76556 54 19 O 1S 1.84120 55 1PX 1.67120 56 1PY 1.46412 57 1PZ 1.65213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.433604 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.071892 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.861999 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.498533 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.714545 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847762 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.691270 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.984620 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841010 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.974847 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.448281 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813007 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826886 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.768090 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823663 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831911 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.125661 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.813775 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628644 Mulliken charges: 1 1 C -0.433604 2 C -0.071892 3 C 0.138001 4 C -0.498533 5 H 0.285455 6 H 0.152238 7 C -0.691270 8 C 0.015380 9 H 0.158990 10 C 0.025153 11 C -0.448281 12 H 0.186993 13 H 0.173114 14 H 0.231910 15 H 0.176337 16 H 0.168089 17 S 1.874339 18 O -0.813775 19 O -0.628644 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.105029 2 C -0.071892 3 C 0.138001 4 C -0.171454 7 C -0.405814 8 C 0.202373 10 C 0.198267 11 C -0.216371 17 S 1.874339 18 O -0.813775 19 O -0.628644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8532 Y= 0.7285 Z= 1.2386 Tot= 1.6712 N-N= 3.752826346423D+02 E-N=-6.746602796589D+02 KE=-3.544285583082D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.475930 -1.319024 2 O -1.252236 -1.099117 3 O -1.125683 -1.028299 4 O -1.029538 -0.918183 5 O -0.989405 -0.896105 6 O -0.918230 -0.895074 7 O -0.915346 -0.853055 8 O -0.853367 -0.813948 9 O -0.783639 -0.761959 10 O -0.716096 -0.668293 11 O -0.691655 -0.629921 12 O -0.652300 -0.590857 13 O -0.640902 -0.545772 14 O -0.625398 -0.570051 15 O -0.595175 -0.534718 16 O -0.575279 -0.551099 17 O -0.536307 -0.455452 18 O -0.531361 -0.488979 19 O -0.526414 -0.466638 20 O -0.511261 -0.483182 21 O -0.488713 -0.440725 22 O -0.477552 -0.471389 23 O -0.473542 -0.412056 24 O -0.441994 -0.335487 25 O -0.424949 -0.300430 26 O -0.395326 -0.306824 27 O -0.352709 -0.297278 28 O -0.313854 -0.301059 29 O -0.283739 -0.286450 30 V -0.036367 -0.266019 31 V -0.019933 -0.254286 32 V 0.002751 -0.177708 33 V 0.038819 -0.215037 34 V 0.044578 -0.163218 35 V 0.076564 -0.214724 36 V 0.088488 -0.140437 37 V 0.104608 -0.207074 38 V 0.108402 -0.187874 39 V 0.117402 -0.193009 40 V 0.125759 -0.162434 41 V 0.135949 -0.139513 42 V 0.141010 -0.209284 43 V 0.163257 -0.255938 44 V 0.169266 -0.219080 45 V 0.176641 -0.247259 46 V 0.181274 -0.233483 47 V 0.185541 -0.199415 48 V 0.210331 -0.270748 49 V 0.222518 -0.241948 50 V 0.227146 -0.268372 51 V 0.243430 -0.242501 52 V 0.258418 -0.256721 53 V 0.292806 -0.126801 54 V 0.305913 -0.130604 55 V 0.306671 -0.132769 56 V 0.314161 -0.100744 57 V 0.330147 -0.076513 Total kinetic energy from orbitals=-3.544285583082D+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 0.028429306 0.027530817 -0.008426967 2 6 -0.203052431 -0.183392560 -0.128134677 3 6 -0.236995557 -0.011111841 -0.124544910 4 6 0.065609005 0.012272769 -0.000183588 5 1 0.018099532 -0.022461041 -0.037121823 6 1 -0.005021269 -0.002464978 -0.002896903 7 6 0.148204866 -0.198260214 -0.332910068 8 6 -0.071205828 0.085110487 -0.087024639 9 1 -0.003216770 -0.003875946 -0.000568749 10 6 0.161722374 0.035708751 -0.092695984 11 6 0.136303259 0.182742429 -0.138546174 12 1 -0.002137948 0.003775179 -0.000476310 13 1 0.001068497 -0.001647660 0.007754103 14 1 0.002397899 0.001597347 -0.000053254 15 1 -0.001922666 -0.005421941 -0.000752032 16 1 -0.005519738 0.003043456 0.003188286 17 16 0.002196294 -0.005782798 0.606156929 18 8 -0.005775044 -0.008516037 0.060184943 19 8 -0.029183782 0.091153780 0.277051819 ------------------------------------------------------------------- Cartesian Forces: Max 0.606156929 RMS 0.127590054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.602058201 RMS 0.086297513 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01660 0.01715 0.01798 0.01798 0.01801 Eigenvalues --- 0.01801 0.01944 0.02106 0.02220 0.02373 Eigenvalues --- 0.03549 0.04123 0.04197 0.04373 0.08038 Eigenvalues --- 0.10803 0.10990 0.14184 0.15514 0.15981 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17620 0.18998 0.20810 0.22439 0.24965 Eigenvalues --- 0.24984 0.29779 0.33644 0.33648 0.33686 Eigenvalues --- 0.33688 0.34585 0.36296 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.40621 0.42159 0.42202 Eigenvalues --- 0.44343 0.44375 0.47900 0.48130 0.87694 Eigenvalues --- 1.27786 RFO step: Lambda=-6.10321721D-01 EMin= 1.65950094D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.05290151 RMS(Int)= 0.00108435 Iteration 2 RMS(Cart)= 0.00099115 RMS(Int)= 0.00043846 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00043846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68721 -0.02783 0.00000 -0.01229 -0.01229 2.67493 R2 2.02201 -0.00033 0.00000 -0.00015 -0.00015 2.02186 R3 2.02201 0.00187 0.00000 0.00087 0.00087 2.02288 R4 2.68127 0.13273 0.00000 0.04792 0.04746 2.72873 R5 2.72524 0.23549 0.00000 0.10096 0.10083 2.82606 R6 2.68666 -0.05710 0.00000 -0.02519 -0.02519 2.66147 R7 2.71747 0.15955 0.00000 0.06726 0.06696 2.78443 R8 2.02201 -0.00165 0.00000 -0.00077 -0.00077 2.02124 R9 2.02201 -0.00001 0.00000 0.00000 0.00000 2.02200 R10 2.07928 0.02849 0.00000 0.01371 0.01371 2.09298 R11 2.60789 0.21870 0.00000 0.08675 0.08653 2.69441 R12 2.58892 0.60206 0.00000 0.14429 0.14467 2.73360 R13 2.61382 0.16697 0.00000 0.06479 0.06431 2.67812 R14 2.07936 0.00434 0.00000 0.00209 0.00209 2.08145 R15 2.58892 0.28671 0.00000 0.11519 0.11578 2.70471 R16 2.67628 0.00359 0.00000 -0.00684 -0.00754 2.66874 R17 2.07863 -0.00087 0.00000 -0.00042 -0.00042 2.07821 R18 2.07860 0.00244 0.00000 0.00117 0.00117 2.07977 R19 2.77714 0.03104 0.00000 0.00951 0.00951 2.78665 R20 3.06329 0.11059 0.00000 0.06409 0.06524 3.12853 A1 2.09440 0.00386 0.00000 0.00228 0.00228 2.09668 A2 2.09440 0.00357 0.00000 0.00211 0.00211 2.09650 A3 2.09440 -0.00743 0.00000 -0.00439 -0.00439 2.09000 A4 2.07862 0.03618 0.00000 0.02086 0.02078 2.09939 A5 2.11128 0.01206 0.00000 0.00820 0.00811 2.11939 A6 2.09241 -0.04824 0.00000 -0.02895 -0.02878 2.06364 A7 2.08061 0.03019 0.00000 0.01733 0.01733 2.09795 A8 2.09159 -0.02980 0.00000 -0.01793 -0.01794 2.07365 A9 2.11046 -0.00033 0.00000 0.00077 0.00077 2.11123 A10 2.09440 0.00217 0.00000 0.00128 0.00128 2.09568 A11 2.09440 0.00529 0.00000 0.00313 0.00313 2.09752 A12 2.09440 -0.00746 0.00000 -0.00441 -0.00441 2.08999 A13 2.08259 -0.02064 0.00000 -0.01543 -0.01593 2.06666 A14 2.06971 0.04460 0.00000 0.03376 0.03263 2.10235 A15 1.21812 0.09602 0.00000 0.06253 0.06197 1.28009 A16 2.12729 -0.01606 0.00000 -0.01272 -0.01330 2.11399 A17 1.98274 -0.03603 0.00000 -0.02069 -0.02016 1.96258 A18 1.43316 0.03546 0.00000 0.02672 0.02594 1.45910 A19 2.07178 0.06976 0.00000 0.04293 0.04248 2.11426 A20 2.08342 -0.03458 0.00000 -0.02195 -0.02226 2.06116 A21 1.22767 0.10688 0.00000 0.05762 0.05701 1.28468 A22 2.12587 -0.03003 0.00000 -0.01794 -0.01828 2.10759 A23 1.34403 0.05692 0.00000 0.02573 0.02497 1.36900 A24 2.09257 -0.07391 0.00000 -0.02763 -0.02712 2.06545 A25 2.11727 -0.00757 0.00000 -0.00904 -0.00956 2.10772 A26 2.08867 0.00580 0.00000 0.00558 0.00584 2.09451 A27 2.07666 0.00157 0.00000 0.00352 0.00379 2.08045 A28 2.11792 -0.01875 0.00000 -0.01376 -0.01400 2.10391 A29 2.08752 0.01110 0.00000 0.00804 0.00816 2.09568 A30 2.07679 0.00774 0.00000 0.00596 0.00609 2.08287 A31 1.89638 0.10337 0.00000 0.05155 0.05152 1.94791 A32 1.94955 -0.13993 0.00000 -0.04620 -0.04540 1.90415 A33 1.89638 0.02441 0.00000 0.00532 0.00587 1.90225 A34 2.12487 -0.00863 0.00000 -0.02159 -0.02097 2.10391 D1 -3.14153 -0.00312 0.00000 -0.00073 -0.00066 3.14099 D2 0.04517 -0.00195 0.00000 -0.00295 -0.00302 0.04215 D3 0.00006 0.00007 0.00000 0.00159 0.00165 0.00172 D4 -3.09643 0.00124 0.00000 -0.00063 -0.00070 -3.09713 D5 -0.00017 0.00204 0.00000 0.00584 0.00588 0.00571 D6 -3.10730 0.00014 0.00000 0.00012 0.00010 -3.10720 D7 3.09682 0.00244 0.00000 0.00900 0.00908 3.10590 D8 -0.01031 0.00054 0.00000 0.00327 0.00330 -0.00701 D9 -0.04527 0.02568 0.00000 0.01944 0.01945 -0.02583 D10 -3.09755 -0.07135 0.00000 -0.04923 -0.04933 3.13631 D11 -1.90258 0.01742 0.00000 0.01039 0.01037 -1.89221 D12 -3.14141 0.02468 0.00000 0.01592 0.01589 -3.12552 D13 0.08950 -0.07235 0.00000 -0.05275 -0.05289 0.03662 D14 1.28447 0.01642 0.00000 0.00687 0.00682 1.29129 D15 -3.14138 -0.00017 0.00000 -0.00235 -0.00241 3.13940 D16 0.00021 0.00213 0.00000 -0.00069 -0.00075 -0.00054 D17 -0.03463 0.00116 0.00000 0.00307 0.00313 -0.03150 D18 3.10696 0.00345 0.00000 0.00473 0.00479 3.11175 D19 -0.06882 0.06725 0.00000 0.04422 0.04443 -0.02439 D20 3.14124 -0.01501 0.00000 -0.00441 -0.00434 3.13691 D21 -1.15278 -0.04674 0.00000 -0.00693 -0.00694 -1.15972 D22 3.10784 0.06472 0.00000 0.03807 0.03827 -3.13708 D23 0.03471 -0.01754 0.00000 -0.01056 -0.01050 0.02422 D24 2.02387 -0.04927 0.00000 -0.01308 -0.01310 2.01077 D25 -0.09079 0.07545 0.00000 0.05490 0.05544 -0.03535 D26 3.09832 0.07294 0.00000 0.04872 0.04894 -3.13592 D27 -3.14067 -0.02405 0.00000 -0.01556 -0.01518 3.12734 D28 0.04845 -0.02657 0.00000 -0.02174 -0.02168 0.02677 D29 -1.16937 -0.04661 0.00000 -0.02499 -0.02467 -1.19404 D30 2.01975 -0.04913 0.00000 -0.03117 -0.03117 1.98858 D31 3.00850 0.00029 0.00000 -0.00491 -0.00591 3.00259 D32 -1.18293 0.01162 0.00000 0.00680 0.00548 -1.17746 D33 1.01670 -0.01440 0.00000 -0.01169 -0.01147 1.00523 D34 3.10845 -0.00307 0.00000 0.00002 -0.00008 3.10837 D35 -1.10261 -0.00818 0.00000 -0.00700 -0.00562 -1.10822 D36 0.98915 0.00315 0.00000 0.00471 0.00577 0.99492 D37 0.06994 -0.06394 0.00000 -0.04248 -0.04295 0.02699 D38 -3.10852 -0.07018 0.00000 -0.04043 -0.04064 3.13403 D39 3.14133 0.02036 0.00000 0.00731 0.00703 -3.13482 D40 -0.03714 0.01412 0.00000 0.00936 0.00935 -0.02779 D41 1.09389 0.07632 0.00000 0.02605 0.02571 1.11960 D42 -2.08457 0.07008 0.00000 0.02811 0.02803 -2.05655 D43 1.10496 -0.01111 0.00000 0.00125 0.00274 1.10770 D44 -1.11668 0.00071 0.00000 -0.00186 -0.00294 -1.11962 D45 3.08223 0.00962 0.00000 0.00685 0.00679 3.08902 D46 0.01097 -0.00731 0.00000 -0.00751 -0.00756 0.00341 D47 3.10532 -0.00472 0.00000 -0.00131 -0.00105 3.10428 D48 -3.09400 -0.00120 0.00000 -0.00960 -0.00990 -3.10390 D49 0.00035 0.00139 0.00000 -0.00339 -0.00339 -0.00303 D50 0.09851 -0.01478 0.00000 -0.00923 -0.00915 0.08935 D51 2.19026 0.04300 0.00000 0.02968 0.03002 2.22027 Item Value Threshold Converged? Maximum Force 0.602058 0.000450 NO RMS Force 0.086298 0.000300 NO Maximum Displacement 0.219705 0.001800 NO RMS Displacement 0.052748 0.001200 NO Predicted change in Energy=-2.493072D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.437543 -2.778009 -0.365244 2 6 0 -2.737841 -1.547648 -0.348008 3 6 0 -3.461696 -0.298204 -0.346005 4 6 0 -4.870056 -0.295275 -0.354245 5 1 0 -0.685897 -2.456377 -0.403308 6 1 0 -2.898684 -3.702322 -0.367245 7 6 0 -1.243607 -1.499639 -0.386023 8 6 0 -2.700807 0.963315 -0.372258 9 1 0 -5.404144 0.631424 -0.350710 10 6 0 -1.283608 0.964547 -0.369547 11 6 0 -0.560196 -0.248328 -0.374252 12 1 0 -3.264887 1.909362 -0.374994 13 1 0 -0.734403 1.916948 -0.396623 14 1 0 0.539498 -0.220194 -0.407804 15 1 0 -4.507882 -2.787146 -0.378472 16 1 0 -5.409834 -1.219109 -0.362522 17 16 0 -1.636955 -1.113668 0.951449 18 8 0 -0.471778 -0.996704 1.847673 19 8 0 -2.415809 0.345813 0.887108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415510 0.000000 3 C 2.479997 1.443981 0.000000 4 C 2.866388 2.472816 1.408387 0.000000 5 H 2.770641 2.244844 3.516541 4.709560 0.000000 6 H 1.069920 2.160755 3.450429 3.936299 2.539706 7 C 2.539294 1.495488 2.522889 3.821339 1.107559 8 C 3.813179 2.511353 1.473455 2.507991 3.969272 9 H 3.935983 3.443477 2.153447 1.069595 5.639073 10 C 4.318122 2.902823 2.517769 3.801315 3.472912 11 C 3.831252 2.535953 2.902066 4.310162 2.211815 12 H 4.690560 3.497060 2.216511 2.727164 5.070668 13 H 5.417617 4.002444 3.513914 4.690347 4.373600 14 H 4.728751 3.536476 4.002432 5.410341 2.549927 15 H 1.070460 2.161095 2.700073 2.518170 3.836352 16 H 2.513982 2.692154 2.154897 1.069999 4.883449 17 S 2.783132 1.757519 2.382866 3.581556 2.131372 18 O 4.106801 3.203060 3.773557 4.968430 2.691358 19 O 3.517184 2.283508 1.740460 2.824054 3.536953 6 7 8 9 10 6 H 0.000000 7 C 2.755258 0.000000 8 C 4.669834 2.861776 0.000000 9 H 5.005892 4.674692 2.723719 0.000000 10 C 4.938435 2.464566 1.417202 4.134022 0.000000 11 C 4.171169 1.425822 2.459734 4.923245 1.412236 12 H 5.623626 3.963204 1.101454 2.492014 2.195034 13 H 6.021726 3.454341 2.185579 4.843673 1.099740 14 H 4.893666 2.194748 3.449860 6.004614 2.174578 15 H 1.851268 3.509020 4.163114 3.534215 4.946840 16 H 3.531606 4.175727 3.478778 1.850579 4.668419 17 S 3.167340 1.446556 2.682879 4.351169 2.487742 18 O 4.256302 2.416208 3.706526 5.640206 3.069468 19 O 4.265439 2.529943 1.431270 3.247139 1.801081 11 12 13 14 15 11 C 0.000000 12 H 3.459910 0.000000 13 H 2.172388 2.530588 0.000000 14 H 1.100566 4.359981 2.488036 0.000000 15 H 4.693596 4.858214 6.030587 5.662699 0.000000 16 H 4.945860 3.793189 5.629891 6.032780 1.809009 17 S 1.914603 3.680805 3.437519 2.717133 3.579307 18 O 2.346238 4.602926 3.687167 2.590912 4.944850 19 O 2.321062 2.181403 2.635064 3.275821 3.974153 16 17 18 19 16 H 0.000000 17 S 3.996530 0.000000 18 O 5.414686 1.474631 0.000000 19 O 3.602046 1.655548 2.550352 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 1.521553 -1.980545 0.352510 2 6 0 0.750078 -0.796229 0.429249 3 6 0 1.332292 0.476457 0.073749 4 6 0 2.670774 0.547231 -0.358700 5 1 0 -1.104291 -1.787669 1.215178 6 1 0 1.087809 -2.922149 0.617043 7 6 0 -0.660017 -0.814906 0.927011 8 6 0 0.513428 1.694095 0.207496 9 1 0 3.099325 1.490784 -0.623436 10 6 0 -0.832101 1.627705 0.647504 11 6 0 -1.416112 0.391623 1.001686 12 1 0 0.970737 2.659022 -0.062660 13 1 0 -1.424156 2.549068 0.747447 14 1 0 -2.451586 0.371427 1.374018 15 1 0 2.541854 -1.937167 0.031591 16 1 0 3.262283 -0.341919 -0.425224 17 16 0 -0.726604 -0.577868 -0.498438 18 8 0 -2.115000 -0.627296 -0.992855 19 8 0 -0.089461 0.913784 -0.829892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8616219 1.3233670 0.9940427 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 368.5257331260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.004871 -0.010077 -0.002675 Ang= 1.32 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) = 0.403944053571 A.U. after 18 cycles NFock= 17 Conv=0.93D-08 -V/T= 1.0115 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 0.038361982 0.047631303 -0.005229380 2 6 -0.124241432 -0.131150136 -0.096865192 3 6 -0.159669735 -0.003383774 -0.094535012 4 6 0.065416087 0.006726498 -0.000292026 5 1 0.010085713 -0.011261315 -0.032445035 6 1 -0.003552121 -0.003713112 -0.002144099 7 6 0.081179883 -0.114398485 -0.221064497 8 6 -0.035956439 0.024896565 -0.027102783 9 1 -0.004235409 -0.002594220 -0.000683575 10 6 0.109905270 0.009013911 -0.081839538 11 6 0.073664457 0.122692320 -0.112062821 12 1 0.000378074 -0.000151794 0.001199661 13 1 -0.002004524 -0.002942270 0.006670928 14 1 -0.003167790 -0.001524117 0.000906452 15 1 -0.002813481 -0.004229580 0.000775078 16 1 -0.005429100 0.002591741 0.003529971 17 16 -0.004846916 -0.005521523 0.453847423 18 8 -0.007830360 -0.003729137 0.026828788 19 8 -0.025244160 0.071047124 0.180505658 ------------------------------------------------------------------- Cartesian Forces: Max 0.453847423 RMS 0.089268209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.437070511 RMS 0.058854898 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.29D-01 DEPred=-2.49D-01 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D-01 1.0121D+00 Trust test= 9.19D-01 RLast= 3.37D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09863641 RMS(Int)= 0.00860102 Iteration 2 RMS(Cart)= 0.01005618 RMS(Int)= 0.00244788 Iteration 3 RMS(Cart)= 0.00006403 RMS(Int)= 0.00244752 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00244752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67493 -0.05023 -0.02457 0.00000 -0.02457 2.65035 R2 2.02186 0.00142 -0.00030 0.00000 -0.00030 2.02155 R3 2.02288 0.00284 0.00174 0.00000 0.00174 2.02461 R4 2.72873 0.07159 0.09492 0.00000 0.09286 2.82159 R5 2.82606 0.12371 0.20165 0.00000 0.20121 3.02727 R6 2.66147 -0.05575 -0.05039 0.00000 -0.05039 2.61108 R7 2.78443 0.08634 0.13392 0.00000 0.13258 2.91700 R8 2.02124 -0.00014 -0.00153 0.00000 -0.00153 2.01971 R9 2.02200 0.00047 -0.00001 0.00000 -0.00001 2.02200 R10 2.09298 0.01531 0.02741 0.00000 0.02741 2.12040 R11 2.69441 0.12595 0.17305 0.00000 0.17216 2.86658 R12 2.73360 0.43707 0.28934 0.00000 0.29072 3.02432 R13 2.67812 0.09993 0.12861 0.00000 0.12623 2.80436 R14 2.08145 -0.00033 0.00417 0.00000 0.00417 2.08562 R15 2.70471 0.18746 0.23157 0.00000 0.23410 2.93881 R16 2.66874 -0.02072 -0.01508 0.00000 -0.01842 2.65032 R17 2.07821 -0.00371 -0.00084 0.00000 -0.00084 2.07737 R18 2.07977 -0.00323 0.00234 0.00000 0.00234 2.08211 R19 2.78665 0.00982 0.01901 0.00000 0.01901 2.80566 R20 3.12853 0.07017 0.13049 0.00000 0.13586 3.26439 A1 2.09668 0.00386 0.00457 0.00000 0.00456 2.10124 A2 2.09650 0.00232 0.00422 0.00000 0.00421 2.10072 A3 2.09000 -0.00618 -0.00879 0.00000 -0.00879 2.08121 A4 2.09939 0.02397 0.04156 0.00000 0.04106 2.14046 A5 2.11939 0.00290 0.01623 0.00000 0.01573 2.13513 A6 2.06364 -0.02684 -0.05755 0.00000 -0.05658 2.00706 A7 2.09795 0.02094 0.03467 0.00000 0.03460 2.13254 A8 2.07365 -0.02178 -0.03588 0.00000 -0.03580 2.03785 A9 2.11123 0.00087 0.00153 0.00000 0.00144 2.11266 A10 2.09568 0.00266 0.00256 0.00000 0.00256 2.09823 A11 2.09752 0.00472 0.00626 0.00000 0.00625 2.10378 A12 2.08999 -0.00739 -0.00882 0.00000 -0.00882 2.08116 A13 2.06666 -0.01290 -0.03185 0.00000 -0.03461 2.03205 A14 2.10235 0.02730 0.06527 0.00000 0.05851 2.16086 A15 1.28009 0.05880 0.12393 0.00000 0.12027 1.40036 A16 2.11399 -0.01307 -0.02659 0.00000 -0.02958 2.08441 A17 1.96258 -0.02195 -0.04031 0.00000 -0.03685 1.92574 A18 1.45910 0.03151 0.05187 0.00000 0.04644 1.50554 A19 2.11426 0.04252 0.08496 0.00000 0.08198 2.19625 A20 2.06116 -0.02116 -0.04451 0.00000 -0.04606 2.01510 A21 1.28468 0.07089 0.11402 0.00000 0.10992 1.39460 A22 2.10759 -0.02026 -0.03657 0.00000 -0.03833 2.06926 A23 1.36900 0.04683 0.04994 0.00000 0.04457 1.41357 A24 2.06545 -0.05638 -0.05424 0.00000 -0.05108 2.01437 A25 2.10772 -0.00679 -0.01912 0.00000 -0.02186 2.08586 A26 2.09451 0.00318 0.01167 0.00000 0.01303 2.10754 A27 2.08045 0.00355 0.00758 0.00000 0.00899 2.08944 A28 2.10391 -0.01153 -0.02801 0.00000 -0.02937 2.07454 A29 2.09568 0.00432 0.01631 0.00000 0.01695 2.11263 A30 2.08287 0.00735 0.01217 0.00000 0.01284 2.09572 A31 1.94791 0.06049 0.10305 0.00000 0.10260 2.05051 A32 1.90415 -0.10117 -0.09081 0.00000 -0.08581 1.81834 A33 1.90225 0.02249 0.01174 0.00000 0.01448 1.91673 A34 2.10391 -0.00485 -0.04193 0.00000 -0.03816 2.06575 D1 3.14099 -0.00177 -0.00133 0.00000 -0.00092 3.14007 D2 0.04215 -0.00185 -0.00603 0.00000 -0.00643 0.03572 D3 0.00172 -0.00070 0.00331 0.00000 0.00371 0.00543 D4 -3.09713 -0.00078 -0.00140 0.00000 -0.00180 -3.09893 D5 0.00571 0.00083 0.01176 0.00000 0.01206 0.01778 D6 -3.10720 -0.00057 0.00019 0.00000 0.00023 -3.10697 D7 3.10590 0.00157 0.01817 0.00000 0.01875 3.12465 D8 -0.00701 0.00018 0.00660 0.00000 0.00692 -0.00009 D9 -0.02583 0.01995 0.03889 0.00000 0.03867 0.01284 D10 3.13631 -0.05287 -0.09867 0.00000 -0.09909 3.03721 D11 -1.89221 0.01531 0.02074 0.00000 0.02089 -1.87132 D12 -3.12552 0.01869 0.03178 0.00000 0.03137 -3.09415 D13 0.03662 -0.05414 -0.10578 0.00000 -0.10640 -0.06978 D14 1.29129 0.01405 0.01363 0.00000 0.01359 1.30488 D15 3.13940 0.00004 -0.00482 0.00000 -0.00515 3.13425 D16 -0.00054 0.00257 -0.00149 0.00000 -0.00183 -0.00236 D17 -0.03150 0.00109 0.00626 0.00000 0.00660 -0.02491 D18 3.11175 0.00362 0.00959 0.00000 0.00992 3.12167 D19 -0.02439 0.05224 0.08886 0.00000 0.09025 0.06586 D20 3.13691 -0.01045 -0.00867 0.00000 -0.00807 3.12884 D21 -1.15972 -0.04057 -0.01388 0.00000 -0.01446 -1.17418 D22 -3.13708 0.05050 0.07654 0.00000 0.07799 -3.05909 D23 0.02422 -0.01219 -0.02099 0.00000 -0.02033 0.00389 D24 2.01077 -0.04231 -0.02620 0.00000 -0.02672 1.98405 D25 -0.03535 0.05701 0.11088 0.00000 0.11352 0.07817 D26 -3.13592 0.05277 0.09788 0.00000 0.09876 -3.03716 D27 3.12734 -0.01784 -0.03035 0.00000 -0.02812 3.09922 D28 0.02677 -0.02207 -0.04336 0.00000 -0.04288 -0.01610 D29 -1.19404 -0.02617 -0.04934 0.00000 -0.04764 -1.24168 D30 1.98858 -0.03041 -0.06234 0.00000 -0.06240 1.92618 D31 3.00259 0.00361 -0.01183 0.00000 -0.01734 2.98525 D32 -1.17746 0.00299 0.01095 0.00000 0.00387 -1.17359 D33 1.00523 -0.00409 -0.02293 0.00000 -0.02185 0.98338 D34 3.10837 -0.00472 -0.00015 0.00000 -0.00065 3.10772 D35 -1.10822 -0.00034 -0.01124 0.00000 -0.00381 -1.11204 D36 0.99492 -0.00097 0.01154 0.00000 0.01739 1.01231 D37 0.02699 -0.05112 -0.08591 0.00000 -0.08848 -0.06149 D38 3.13403 -0.05284 -0.08128 0.00000 -0.08252 3.05151 D39 -3.13482 0.01325 0.01406 0.00000 0.01257 -3.12226 D40 -0.02779 0.01153 0.01869 0.00000 0.01853 -0.00926 D41 1.11960 0.05394 0.05142 0.00000 0.04979 1.16939 D42 -2.05655 0.05222 0.05605 0.00000 0.05576 -2.00079 D43 1.10770 -0.00889 0.00549 0.00000 0.01365 1.12135 D44 -1.11962 0.00138 -0.00588 0.00000 -0.01180 -1.13142 D45 3.08902 0.00447 0.01358 0.00000 0.01330 3.10232 D46 0.00341 -0.00420 -0.01512 0.00000 -0.01551 -0.01210 D47 3.10428 -0.00007 -0.00209 0.00000 -0.00079 3.10349 D48 -3.10390 -0.00249 -0.01981 0.00000 -0.02150 -3.12540 D49 -0.00303 0.00165 -0.00678 0.00000 -0.00677 -0.00981 D50 0.08935 -0.00568 -0.01831 0.00000 -0.01782 0.07153 D51 2.22027 0.01960 0.06003 0.00000 0.06193 2.28220 Item Value Threshold Converged? Maximum Force 0.437071 0.000450 NO RMS Force 0.058855 0.000300 NO Maximum Displacement 0.442447 0.001800 NO RMS Displacement 0.104360 0.001200 NO Predicted change in Energy=-1.844117D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.483409 -2.866682 -0.415212 2 6 0 -2.827647 -1.627889 -0.366291 3 6 0 -3.561814 -0.327745 -0.360581 4 6 0 -4.941779 -0.261651 -0.382563 5 1 0 -0.654571 -2.465001 -0.414504 6 1 0 -2.921271 -3.776832 -0.419071 7 6 0 -1.230531 -1.503432 -0.362687 8 6 0 -2.703399 0.955137 -0.351915 9 1 0 -5.435187 0.686355 -0.370917 10 6 0 -1.222364 1.010055 -0.427957 11 6 0 -0.486582 -0.183845 -0.442044 12 1 0 -3.267703 1.903587 -0.360516 13 1 0 -0.698573 1.973835 -0.500219 14 1 0 0.610956 -0.154989 -0.534539 15 1 0 -4.553070 -2.911971 -0.455568 16 1 0 -5.528590 -1.156054 -0.406779 17 16 0 -1.536151 -1.119551 1.160635 18 8 0 -0.378303 -0.996487 2.081806 19 8 0 -2.366140 0.391944 1.057894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402506 0.000000 3 C 2.540734 1.493120 0.000000 4 C 2.985648 2.517226 1.381723 0.000000 5 H 2.857214 2.329236 3.608716 4.820366 0.000000 6 H 1.069760 2.151628 3.508548 4.054662 2.618940 7 C 2.633756 1.601962 2.610962 3.913538 1.122065 8 C 3.901118 2.586053 1.543612 2.547913 3.987350 9 H 4.054068 3.486404 2.130266 1.068785 5.726014 10 C 4.487937 3.088606 2.695788 3.931075 3.521163 11 C 4.022351 2.751652 3.079675 4.456274 2.287499 12 H 4.775456 3.558793 2.250632 2.737019 5.090770 13 H 5.585082 4.186085 3.676264 4.797503 4.439882 14 H 4.912366 3.744560 4.179965 5.555839 2.636688 15 H 1.071379 2.152654 2.769447 2.679668 3.924253 16 H 2.666287 2.742146 2.134582 1.069996 5.046729 17 S 3.054108 2.063462 2.654122 3.836112 2.251329 18 O 4.401638 3.520104 4.067826 5.238169 2.909368 19 O 3.746595 2.514163 1.989889 3.022585 3.641368 6 7 8 9 10 6 H 0.000000 7 C 2.833747 0.000000 8 C 4.737458 2.866011 0.000000 9 H 5.122707 4.740714 2.745045 0.000000 10 C 5.079434 2.514348 1.484002 4.225626 0.000000 11 C 4.340253 1.516927 2.493929 5.025038 1.402488 12 H 5.691274 3.969617 1.103662 2.485910 2.233015 13 H 6.165804 3.520410 2.253678 4.910177 1.099295 14 H 5.060405 2.288866 3.500097 6.106593 2.174799 15 H 1.847182 3.609969 4.287954 3.705840 5.145547 16 H 3.696856 4.312300 3.527300 1.845124 4.820380 17 S 3.387502 1.600400 2.820391 4.561736 2.675315 18 O 4.522321 2.637960 3.890746 5.866846 3.322282 19 O 4.457385 2.626806 1.555149 3.398121 1.974345 11 12 13 14 15 11 C 0.000000 12 H 3.478312 0.000000 13 H 2.168850 2.573884 0.000000 14 H 1.101806 4.394544 2.499588 0.000000 15 H 4.896854 4.985058 6.223363 5.854430 0.000000 16 H 5.135006 3.804623 5.756214 6.221936 2.009295 17 S 2.132070 3.801518 3.609572 2.900700 3.863507 18 O 2.653663 4.766969 3.948701 2.920961 5.247478 19 O 2.472667 2.260479 2.776846 3.420245 4.241354 16 17 18 19 16 H 0.000000 17 S 4.289253 0.000000 18 O 5.722235 1.484693 0.000000 19 O 3.813484 1.727441 2.632039 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 1.659707 -2.026610 0.419204 2 6 0 0.913383 -0.839657 0.453371 3 6 0 1.469860 0.474437 0.014171 4 6 0 2.755435 0.602553 -0.475771 5 1 0 -1.011482 -1.752168 1.395476 6 1 0 1.225255 -2.948624 0.744055 7 6 0 -0.586045 -0.786208 1.014746 8 6 0 0.544950 1.702390 0.153498 9 1 0 3.119546 1.557769 -0.787680 10 6 0 -0.811644 1.704500 0.755086 11 6 0 -1.376855 0.496500 1.188956 12 1 0 0.982147 2.664226 -0.165564 13 1 0 -1.365965 2.644396 0.888406 14 1 0 -2.368268 0.491955 1.669638 15 1 0 2.673698 -2.018976 0.073344 16 1 0 3.395836 -0.251251 -0.551899 17 16 0 -0.876723 -0.629317 -0.551195 18 8 0 -2.291468 -0.699980 -0.995958 19 8 0 -0.213026 0.914270 -0.952318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6741274 1.1534236 0.9037490 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 356.1383432882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 0.012525 -0.023174 -0.002122 Ang= 3.03 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) = 0.170470815944 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0050 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 0.045462838 0.067694808 0.001008766 2 6 -0.028986004 -0.052774015 -0.058272887 3 6 -0.045091043 0.002875057 -0.055551038 4 6 0.058957868 0.000172492 0.000181031 5 1 -0.003350445 0.006759712 -0.023841669 6 1 -0.002212455 -0.004420986 -0.001384780 7 6 0.008139955 -0.014881017 -0.069519676 8 6 0.010560121 -0.042215083 0.049380416 9 1 -0.006084999 0.000237266 -0.000847021 10 6 0.035279000 -0.030009702 -0.059654244 11 6 -0.011047425 0.043338382 -0.067884030 12 1 0.004339554 -0.006091514 0.004115279 13 1 -0.007310229 -0.004878267 0.005493711 14 1 -0.010297117 -0.006502481 0.002367991 15 1 -0.002342464 -0.003449529 0.001824081 16 1 -0.005871381 0.000988866 0.003274189 17 16 -0.010305194 0.007350428 0.233267166 18 8 -0.013827620 0.000561127 -0.014148640 19 8 -0.016012959 0.035244455 0.050191356 ------------------------------------------------------------------- Cartesian Forces: Max 0.233267166 RMS 0.042738267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.199732322 RMS 0.026399586 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01665 0.01719 0.01798 0.01798 0.01801 Eigenvalues --- 0.01802 0.01953 0.02107 0.02220 0.02389 Eigenvalues --- 0.03951 0.04285 0.04443 0.04492 0.08056 Eigenvalues --- 0.10943 0.11159 0.14761 0.15977 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16637 Eigenvalues --- 0.17130 0.19113 0.20611 0.22526 0.24953 Eigenvalues --- 0.25000 0.33430 0.33650 0.33672 0.33687 Eigenvalues --- 0.33761 0.36318 0.37071 0.37230 0.37230 Eigenvalues --- 0.37230 0.37241 0.41035 0.41460 0.42239 Eigenvalues --- 0.44425 0.45312 0.47973 0.63625 0.86423 Eigenvalues --- 0.88121 RFO step: Lambda=-1.43767445D-01 EMin= 1.66510020D-02 Quartic linear search produced a step of 0.80627. Iteration 1 RMS(Cart)= 0.10740484 RMS(Int)= 0.01572549 Iteration 2 RMS(Cart)= 0.01954152 RMS(Int)= 0.00598882 Iteration 3 RMS(Cart)= 0.00019965 RMS(Int)= 0.00598675 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00598675 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00598675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65035 -0.07202 -0.01981 -0.16377 -0.18358 2.46677 R2 2.02155 0.00260 -0.00024 0.00663 0.00639 2.02794 R3 2.02461 0.00242 0.00140 0.00468 0.00608 2.03070 R4 2.82159 -0.00982 0.07487 -0.09821 -0.02650 2.79509 R5 3.02727 -0.01477 0.16223 -0.15611 0.00634 3.03361 R6 2.61108 -0.04692 -0.04063 -0.08748 -0.12811 2.48297 R7 2.91700 -0.01040 0.10689 -0.10592 -0.00171 2.91529 R8 2.01971 0.00301 -0.00123 0.00981 0.00857 2.02828 R9 2.02200 0.00232 0.00000 0.00714 0.00713 2.02913 R10 2.12040 -0.00641 0.02210 -0.03649 -0.01439 2.10601 R11 2.86658 0.00081 0.13881 -0.10025 0.03838 2.90495 R12 3.02432 0.19973 0.23440 0.05483 0.28997 3.31428 R13 2.80436 0.00560 0.10178 -0.06666 0.03262 2.83698 R14 2.08562 -0.00749 0.00337 -0.02505 -0.02168 2.06394 R15 2.93881 0.04852 0.18875 -0.02606 0.16527 3.10408 R16 2.65032 -0.04911 -0.01485 -0.13433 -0.15208 2.49823 R17 2.07737 -0.00812 -0.00068 -0.02400 -0.02468 2.05269 R18 2.08211 -0.01063 0.00189 -0.03261 -0.03072 2.05139 R19 2.80566 -0.01952 0.01533 -0.03703 -0.02170 2.78396 R20 3.26439 0.00794 0.10954 -0.01249 0.10310 3.36749 A1 2.10124 0.00350 0.00368 0.01338 0.01705 2.11829 A2 2.10072 0.00160 0.00340 0.00607 0.00946 2.11018 A3 2.08121 -0.00510 -0.00709 -0.01941 -0.02650 2.05471 A4 2.14046 0.01176 0.03311 0.02999 0.06320 2.20365 A5 2.13513 -0.00810 0.01269 -0.02985 -0.01706 2.11807 A6 2.00706 -0.00360 -0.04562 0.00094 -0.04561 1.96145 A7 2.13254 0.01009 0.02789 0.02057 0.04990 2.18245 A8 2.03785 -0.01044 -0.02886 -0.01992 -0.05259 1.98526 A9 2.11266 0.00038 0.00116 -0.00016 0.00251 2.11517 A10 2.09823 0.00348 0.00206 0.01498 0.01700 2.11523 A11 2.10378 0.00375 0.00504 0.01370 0.01870 2.12247 A12 2.08116 -0.00724 -0.00711 -0.02875 -0.03591 2.04525 A13 2.03205 -0.00381 -0.02791 -0.01086 -0.05308 1.97897 A14 2.16086 0.00686 0.04718 0.01437 0.03106 2.19192 A15 1.40036 0.01721 0.09697 0.06594 0.15550 1.55586 A16 2.08441 -0.00723 -0.02385 -0.02800 -0.06488 2.01952 A17 1.92574 -0.00457 -0.02971 0.01977 -0.00207 1.92367 A18 1.50554 0.02326 0.03744 0.12041 0.14943 1.65497 A19 2.19625 0.00842 0.06610 0.00225 0.04693 2.24318 A20 2.01510 -0.00413 -0.03714 -0.00156 -0.04183 1.97327 A21 1.39460 0.02943 0.08863 0.08306 0.16542 1.56002 A22 2.06926 -0.00668 -0.03090 -0.01191 -0.04626 2.02300 A23 1.41357 0.03085 0.03594 0.11225 0.14051 1.55408 A24 2.01437 -0.03343 -0.04119 -0.07185 -0.10880 1.90557 A25 2.08586 -0.00266 -0.01762 -0.01005 -0.03250 2.05336 A26 2.10754 -0.00302 0.01050 -0.01801 -0.00583 2.10171 A27 2.08944 0.00575 0.00725 0.02940 0.03822 2.12765 A28 2.07454 -0.00225 -0.02368 -0.00902 -0.03585 2.03870 A29 2.11263 -0.00542 0.01366 -0.02761 -0.01335 2.09928 A30 2.09572 0.00778 0.01036 0.03790 0.04864 2.14436 A31 2.05051 0.00901 0.08272 -0.05107 0.03052 2.08102 A32 1.81834 -0.04883 -0.06919 -0.04109 -0.10435 1.71399 A33 1.91673 0.01676 0.01167 0.01342 0.02511 1.94184 A34 2.06575 -0.00290 -0.03076 -0.05270 -0.07664 1.98911 D1 3.14007 0.00006 -0.00075 0.01142 0.01154 -3.13158 D2 0.03572 -0.00214 -0.00519 -0.02556 -0.03161 0.00411 D3 0.00543 -0.00064 0.00299 0.00420 0.00806 0.01348 D4 -3.09893 -0.00284 -0.00145 -0.03278 -0.03509 -3.13402 D5 0.01778 -0.00063 0.00973 0.01066 0.02037 0.03815 D6 -3.10697 -0.00195 0.00019 -0.02284 -0.02294 -3.12991 D7 3.12465 0.00130 0.01512 0.04446 0.06054 -3.09799 D8 -0.00009 -0.00002 0.00558 0.01097 0.01724 0.01714 D9 0.01284 0.01282 0.03118 0.08555 0.11481 0.12765 D10 3.03721 -0.02932 -0.07990 -0.15996 -0.23994 2.79727 D11 -1.87132 0.00981 0.01684 0.03249 0.04904 -1.82228 D12 -3.09415 0.01046 0.02529 0.05055 0.07506 -3.01909 D13 -0.06978 -0.03167 -0.08578 -0.19497 -0.27969 -0.34947 D14 1.30488 0.00745 0.01096 -0.00252 0.00929 1.31417 D15 3.13425 0.00003 -0.00415 -0.01195 -0.01693 3.11731 D16 -0.00236 0.00227 -0.00147 0.00428 0.00197 -0.00039 D17 -0.02491 0.00131 0.00532 0.02279 0.02894 0.00403 D18 3.12167 0.00354 0.00800 0.03902 0.04784 -3.11367 D19 0.06586 0.03256 0.07276 0.17686 0.25033 0.31619 D20 3.12884 -0.00432 -0.00651 0.00540 -0.00137 3.12747 D21 -1.17418 -0.02840 -0.01166 -0.03751 -0.05048 -1.22466 D22 -3.05909 0.03116 0.06288 0.14355 0.20836 -2.85073 D23 0.00389 -0.00572 -0.01639 -0.02790 -0.04334 -0.03945 D24 1.98405 -0.02980 -0.02154 -0.07082 -0.09244 1.89161 D25 0.07817 0.03305 0.09153 0.19979 0.29241 0.37058 D26 -3.03716 0.02766 0.07963 0.14364 0.22317 -2.81398 D27 3.09922 -0.01002 -0.02267 -0.05148 -0.06859 3.03063 D28 -0.01610 -0.01542 -0.03457 -0.10762 -0.13783 -0.15393 D29 -1.24168 -0.00290 -0.03841 0.03706 -0.00050 -1.24218 D30 1.92618 -0.00830 -0.05031 -0.01909 -0.06974 1.85644 D31 2.98525 0.00691 -0.01398 0.04004 0.01313 2.99837 D32 -1.17359 -0.00346 0.00312 -0.00584 -0.01626 -1.18985 D33 0.98338 0.00522 -0.01762 0.03032 0.01346 0.99684 D34 3.10772 -0.00514 -0.00052 -0.01557 -0.01592 3.09180 D35 -1.11204 0.00455 -0.00307 0.01068 0.02022 -1.09182 D36 1.01231 -0.00581 0.01402 -0.03521 -0.00916 1.00315 D37 -0.06149 -0.03343 -0.07134 -0.18354 -0.25756 -0.31905 D38 3.05151 -0.03035 -0.06653 -0.12869 -0.19669 2.85482 D39 -3.12226 0.00435 0.01013 -0.00771 -0.00020 -3.12246 D40 -0.00926 0.00743 0.01494 0.04714 0.06067 0.05141 D41 1.16939 0.02674 0.04015 0.01611 0.05526 1.22466 D42 -2.00079 0.02982 0.04495 0.07095 0.11614 -1.88465 D43 1.12135 -0.00848 0.01100 -0.04212 -0.01162 1.10973 D44 -1.13142 0.00379 -0.00951 0.02462 -0.00242 -1.13384 D45 3.10232 -0.00051 0.01072 -0.00814 0.00175 3.10407 D46 -0.01210 -0.00051 -0.01250 -0.00987 -0.02280 -0.03490 D47 3.10349 0.00463 -0.00063 0.04472 0.04738 -3.13231 D48 -3.12540 -0.00342 -0.01733 -0.06336 -0.08388 3.07390 D49 -0.00981 0.00173 -0.00546 -0.00878 -0.01370 -0.02351 D50 0.07153 0.00369 -0.01437 0.02219 0.00730 0.07883 D51 2.28220 -0.00673 0.04993 -0.05810 -0.00702 2.27519 Item Value Threshold Converged? Maximum Force 0.199732 0.000450 NO RMS Force 0.026400 0.000300 NO Maximum Displacement 0.539458 0.001800 NO RMS Displacement 0.122984 0.001200 NO Predicted change in Energy=-1.000105D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.424507 -2.837672 -0.488512 2 6 0 -2.888662 -1.651411 -0.390451 3 6 0 -3.613833 -0.362359 -0.376435 4 6 0 -4.920437 -0.231200 -0.421086 5 1 0 -0.728334 -2.407910 -0.393103 6 1 0 -2.821488 -3.725340 -0.481617 7 6 0 -1.300058 -1.460560 -0.260208 8 6 0 -2.690650 0.868620 -0.265256 9 1 0 -5.383561 0.736399 -0.385211 10 6 0 -1.217248 0.960141 -0.538204 11 6 0 -0.526677 -0.166902 -0.562565 12 1 0 -3.236545 1.814586 -0.270037 13 1 0 -0.742881 1.927235 -0.678251 14 1 0 0.543230 -0.198377 -0.743464 15 1 0 -4.488366 -2.956697 -0.582324 16 1 0 -5.570249 -1.084452 -0.472947 17 16 0 -1.508234 -1.112521 1.446104 18 8 0 -0.318319 -0.993130 2.306445 19 8 0 -2.349308 0.450334 1.286093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.305359 0.000000 3 C 2.485071 1.479096 0.000000 4 C 3.006002 2.479123 1.313930 0.000000 5 H 2.731876 2.288955 3.537041 4.723619 0.000000 6 H 1.073142 2.077018 3.456662 4.076550 2.474824 7 C 2.542015 1.605319 2.563807 3.826794 1.114452 8 C 3.784837 2.530897 1.542705 2.491153 3.821345 9 H 4.077076 3.453432 2.083095 1.073322 5.617641 10 C 4.392931 3.104136 2.742042 3.891866 3.406443 11 C 3.941563 2.795061 3.098933 4.396508 2.256436 12 H 4.661176 3.485493 2.211958 2.653969 4.912814 13 H 5.470965 4.182572 3.684522 4.709241 4.344537 14 H 4.772192 3.743502 4.176455 5.473269 2.573259 15 H 1.074599 2.073557 2.745503 2.764239 3.804578 16 H 2.770962 2.742109 2.087654 1.073771 5.020166 17 S 3.223505 2.359856 2.884083 3.988265 2.380957 18 O 4.567552 3.783285 4.296060 5.403652 3.075268 19 O 3.887964 2.742086 2.241315 3.160642 3.690097 6 7 8 9 10 6 H 0.000000 7 C 2.737334 0.000000 8 C 4.600913 2.712720 0.000000 9 H 5.145933 4.638669 2.698823 0.000000 10 C 4.952829 2.438018 1.501263 4.175121 0.000000 11 C 4.234997 1.537235 2.417329 4.943353 1.322008 12 H 5.559480 3.804820 1.092189 2.405292 2.208971 13 H 6.025851 3.458665 2.255002 4.799987 1.086236 14 H 4.881533 2.285685 3.438771 6.010741 2.117446 15 H 1.838323 3.536593 4.238557 3.805153 5.103311 16 H 3.811830 4.291998 3.485645 1.832498 4.809703 17 S 3.502508 1.753843 2.872591 4.668017 2.884108 18 O 4.637253 2.787474 3.963295 5.991074 3.565862 19 O 4.558948 2.672730 1.642608 3.475886 2.206700 11 12 13 14 15 11 C 0.000000 12 H 3.369756 0.000000 13 H 2.108444 2.529365 0.000000 14 H 1.085549 4.308463 2.485269 0.000000 15 H 4.845444 4.942643 6.155538 5.740318 0.000000 16 H 5.127139 3.727167 5.693496 6.183279 2.165118 17 S 2.427427 3.807907 3.786656 3.136618 4.049283 18 O 2.992872 4.799747 4.197284 3.267391 5.439658 19 O 2.668427 2.251647 2.936067 3.592591 4.435585 16 17 18 19 16 H 0.000000 17 S 4.492607 0.000000 18 O 5.942738 1.473207 0.000000 19 O 3.977972 1.782000 2.692512 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 1.612452 -2.032215 0.512831 2 6 0 1.015944 -0.871946 0.469045 3 6 0 1.576718 0.379662 -0.084790 4 6 0 2.755396 0.491026 -0.654638 5 1 0 -0.865037 -1.573454 1.568640 6 1 0 1.126346 -2.895005 0.926264 7 6 0 -0.472876 -0.676151 1.036607 8 6 0 0.625616 1.589194 0.026468 9 1 0 3.092503 1.427610 -1.056123 10 6 0 -0.574524 1.756594 0.912714 11 6 0 -1.109926 0.665547 1.432971 12 1 0 1.056112 2.510088 -0.372908 13 1 0 -0.996359 2.742298 1.086931 14 1 0 -1.982981 0.687675 2.077720 15 1 0 2.611873 -2.153522 0.137058 16 1 0 3.412276 -0.352029 -0.758326 17 16 0 -1.068671 -0.640788 -0.612558 18 8 0 -2.522094 -0.652764 -0.852881 19 8 0 -0.344007 0.908850 -1.111567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5855866 1.0537543 0.8801174 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2675820807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998739 0.018713 -0.039568 0.024601 Ang= 5.76 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) = 0.509142659535E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 1.0015 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 -0.007581496 -0.026453958 -0.002329919 2 6 0.060001115 0.050688496 -0.021532861 3 6 0.052171095 0.011998292 -0.025307678 4 6 -0.019981025 0.003202611 -0.000420480 5 1 -0.004438040 0.007254923 -0.011799035 6 1 -0.002441274 -0.008806847 -0.001661866 7 6 -0.001272843 0.007020169 -0.010410708 8 6 0.020093354 -0.031739529 0.078296856 9 1 -0.008081607 0.002520454 -0.001143290 10 6 -0.029827436 0.016022677 -0.030264884 11 6 -0.008392479 -0.049721319 -0.024525191 12 1 0.001552245 0.000958482 0.004814558 13 1 -0.005602668 0.003348928 0.002043447 14 1 -0.000621811 -0.007409950 0.001618051 15 1 -0.005105245 -0.007388203 0.000530348 16 1 -0.007760557 -0.000577309 0.001116664 17 16 -0.018869687 0.023740263 0.086561727 18 8 -0.009680002 0.002965077 -0.020237949 19 8 -0.004161640 0.002376742 -0.025347791 ------------------------------------------------------------------- Cartesian Forces: Max 0.086561727 RMS 0.024585682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063198984 RMS 0.013089478 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.20D-01 DEPred=-1.00D-01 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.74D-01 DXNew= 8.4853D-01 2.9209D+00 Trust test= 1.20D+00 RLast= 9.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01672 0.01724 0.01798 0.01798 0.01802 Eigenvalues --- 0.01804 0.01990 0.02102 0.02218 0.02432 Eigenvalues --- 0.04177 0.04556 0.04644 0.04855 0.08411 Eigenvalues --- 0.10491 0.11184 0.14336 0.15437 0.15924 Eigenvalues --- 0.15983 0.15999 0.16000 0.16000 0.16016 Eigenvalues --- 0.16812 0.17341 0.19822 0.22389 0.24813 Eigenvalues --- 0.24995 0.33631 0.33651 0.33687 0.33690 Eigenvalues --- 0.35289 0.35964 0.37228 0.37230 0.37230 Eigenvalues --- 0.37316 0.37633 0.41349 0.42223 0.43834 Eigenvalues --- 0.44756 0.47540 0.51481 0.56663 0.74966 Eigenvalues --- 0.88149 RFO step: Lambda=-6.18007049D-02 EMin= 1.67150252D-02 Quartic linear search produced a step of 0.23176. Iteration 1 RMS(Cart)= 0.08001273 RMS(Int)= 0.00816112 Iteration 2 RMS(Cart)= 0.00937036 RMS(Int)= 0.00415664 Iteration 3 RMS(Cart)= 0.00008202 RMS(Int)= 0.00415614 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00415614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46677 0.04523 -0.04255 0.12179 0.07924 2.54601 R2 2.02794 0.00590 0.00148 0.01441 0.01589 2.04383 R3 2.03070 0.00583 0.00141 0.01433 0.01574 2.04644 R4 2.79509 -0.00041 -0.00614 0.00486 -0.00033 2.79476 R5 3.03361 -0.04230 0.00147 -0.09864 -0.09612 2.93749 R6 2.48297 0.03615 -0.02969 0.09418 0.06449 2.54745 R7 2.91529 -0.02305 -0.00040 -0.04690 -0.04760 2.86769 R8 2.02828 0.00572 0.00199 0.01367 0.01566 2.04394 R9 2.02913 0.00510 0.00165 0.01231 0.01396 2.04309 R10 2.10601 -0.00704 -0.00333 -0.01669 -0.02002 2.08598 R11 2.90495 -0.03658 0.00889 -0.07019 -0.06035 2.84460 R12 3.31428 0.06320 0.06720 0.02619 0.09290 3.40718 R13 2.83698 -0.01945 0.00756 -0.03597 -0.02799 2.80899 R14 2.06394 0.00003 -0.00503 0.00261 -0.00242 2.06152 R15 3.10408 -0.02368 0.03830 -0.07367 -0.03623 3.06785 R16 2.49823 0.02259 -0.03525 0.07130 0.03761 2.53585 R17 2.05269 0.00027 -0.00572 0.00333 -0.00239 2.05030 R18 2.05139 -0.00067 -0.00712 0.00152 -0.00560 2.04579 R19 2.78396 -0.01940 -0.00503 -0.02072 -0.02575 2.75820 R20 3.36749 -0.01353 0.02390 -0.04040 -0.01901 3.34849 A1 2.11829 0.00503 0.00395 0.02362 0.02757 2.14586 A2 2.11018 0.00432 0.00219 0.02094 0.02314 2.13332 A3 2.05471 -0.00935 -0.00614 -0.04456 -0.05070 2.00401 A4 2.20365 0.00169 0.01465 0.00626 0.02240 2.22605 A5 2.11807 -0.00680 -0.00395 -0.01701 -0.01943 2.09864 A6 1.96145 0.00508 -0.01057 0.01054 -0.00444 1.95702 A7 2.18245 0.00091 0.01157 -0.00052 0.01347 2.19592 A8 1.98526 0.00108 -0.01219 0.00767 -0.01037 1.97489 A9 2.11517 -0.00208 0.00058 -0.00804 -0.00521 2.10996 A10 2.11523 0.00455 0.00394 0.02097 0.02489 2.14012 A11 2.12247 0.00362 0.00433 0.01652 0.02084 2.14331 A12 2.04525 -0.00817 -0.00832 -0.03749 -0.04583 1.99942 A13 1.97897 0.00005 -0.01230 -0.00763 -0.03238 1.94659 A14 2.19192 -0.00224 0.00720 -0.04259 -0.05896 2.13296 A15 1.55586 -0.00025 0.03604 0.05099 0.09061 1.64647 A16 2.01952 -0.00491 -0.01504 -0.02739 -0.05391 1.96561 A17 1.92367 0.01046 -0.00048 0.04951 0.04989 1.97356 A18 1.65497 0.00575 0.03463 0.06525 0.10350 1.75847 A19 2.24318 -0.01159 0.01088 -0.06399 -0.07212 2.17106 A20 1.97327 0.00634 -0.00970 0.02177 0.00898 1.98225 A21 1.56002 0.00835 0.03834 0.06434 0.10813 1.66815 A22 2.02300 0.00048 -0.01072 0.00201 -0.01151 2.01149 A23 1.55408 0.01332 0.03257 0.07963 0.11750 1.67159 A24 1.90557 -0.01091 -0.02521 -0.03940 -0.06650 1.83907 A25 2.05336 -0.00238 -0.00753 -0.00873 -0.02221 2.03115 A26 2.10171 -0.00577 -0.00135 -0.02782 -0.02785 2.07386 A27 2.12765 0.00796 0.00886 0.03464 0.04482 2.17247 A28 2.03870 0.00000 -0.00831 -0.00113 -0.01473 2.02396 A29 2.09928 -0.00758 -0.00309 -0.03467 -0.03643 2.06285 A30 2.14436 0.00733 0.01127 0.03338 0.04541 2.18977 A31 2.08102 -0.01160 0.00707 -0.07165 -0.06424 2.01678 A32 1.71399 -0.00978 -0.02418 0.01443 -0.01240 1.70158 A33 1.94184 0.00539 0.00582 -0.00977 -0.00533 1.93651 A34 1.98911 0.00970 -0.01776 0.00251 -0.01689 1.97222 D1 -3.13158 0.00154 0.00267 0.01214 0.01443 -3.11715 D2 0.00411 -0.00334 -0.00733 -0.03594 -0.04288 -0.03877 D3 0.01348 0.00131 0.00187 0.01120 0.01268 0.02617 D4 -3.13402 -0.00357 -0.00813 -0.03688 -0.04462 3.10454 D5 0.03815 -0.00201 0.00472 0.00359 0.00761 0.04576 D6 -3.12991 -0.00583 -0.00532 -0.03475 -0.04041 3.11287 D7 -3.09799 0.00254 0.01403 0.04808 0.06110 -3.03689 D8 0.01714 -0.00129 0.00399 0.00974 0.01309 0.03023 D9 0.12765 0.00520 0.02661 0.05447 0.07924 0.20689 D10 2.79727 -0.01298 -0.05561 -0.13694 -0.19059 2.60668 D11 -1.82228 -0.00620 0.01137 -0.02226 -0.01118 -1.83345 D12 -3.01909 0.00094 0.01740 0.01255 0.03029 -2.98880 D13 -0.34947 -0.01724 -0.06482 -0.17886 -0.23954 -0.58901 D14 1.31417 -0.01047 0.00215 -0.06418 -0.06013 1.25404 D15 3.11731 -0.00111 -0.00392 -0.00856 -0.01252 3.10479 D16 -0.00039 -0.00087 0.00046 -0.00767 -0.00725 -0.00763 D17 0.00403 0.00293 0.00671 0.03223 0.03897 0.04300 D18 -3.11367 0.00317 0.01109 0.03313 0.04425 -3.06942 D19 0.31619 0.01832 0.05802 0.16420 0.21788 0.53407 D20 3.12747 0.00150 -0.00032 0.01987 0.01799 -3.13773 D21 -1.22466 -0.00576 -0.01170 0.00890 -0.00258 -1.22724 D22 -2.85073 0.01471 0.04829 0.12763 0.17284 -2.67789 D23 -0.03945 -0.00211 -0.01004 -0.01671 -0.02705 -0.06650 D24 1.89161 -0.00937 -0.02142 -0.02768 -0.04762 1.84399 D25 0.37058 0.01649 0.06777 0.17641 0.23911 0.60969 D26 -2.81398 0.01040 0.05172 0.11589 0.16564 -2.64834 D27 3.03063 -0.00088 -0.01590 -0.01438 -0.02827 3.00236 D28 -0.15393 -0.00697 -0.03194 -0.07490 -0.10174 -0.25567 D29 -1.24218 0.01292 -0.00012 0.07135 0.06891 -1.17327 D30 1.85644 0.00683 -0.01616 0.01083 -0.00457 1.85188 D31 2.99837 0.00619 0.00304 0.04707 0.04723 3.04560 D32 -1.18985 0.00009 -0.00377 0.01031 0.00409 -1.18576 D33 0.99684 0.00464 0.00312 0.02740 0.03084 1.02768 D34 3.09180 -0.00146 -0.00369 -0.00936 -0.01231 3.07950 D35 -1.09182 0.00416 0.00469 0.01179 0.01761 -1.07421 D36 1.00315 -0.00194 -0.00212 -0.02497 -0.02553 0.97762 D37 -0.31905 -0.01911 -0.05969 -0.17587 -0.23044 -0.54949 D38 2.85482 -0.01269 -0.04559 -0.11093 -0.15324 2.70159 D39 -3.12246 -0.00273 -0.00005 -0.03074 -0.03056 3.13016 D40 0.05141 0.00369 0.01406 0.03420 0.04664 0.09805 D41 1.22466 0.00262 0.01281 -0.02769 -0.01461 1.21004 D42 -1.88465 0.00904 0.02692 0.03725 0.06259 -1.82207 D43 1.10973 -0.01072 -0.00269 -0.04909 -0.04348 1.06625 D44 -1.13384 0.00148 -0.00056 0.01902 0.01017 -1.12367 D45 3.10407 -0.00239 0.00041 -0.00730 -0.00741 3.09665 D46 -0.03490 0.00234 -0.00528 0.00254 -0.00132 -0.03622 D47 -3.13231 0.00900 0.01098 0.06661 0.08056 -3.05175 D48 3.07390 -0.00446 -0.01944 -0.06467 -0.08491 2.98900 D49 -0.02351 0.00220 -0.00318 -0.00060 -0.00303 -0.02654 D50 0.07883 0.00327 0.00169 0.01203 0.01304 0.09187 D51 2.27519 -0.01351 -0.00163 -0.06764 -0.07006 2.20513 Item Value Threshold Converged? Maximum Force 0.063199 0.000450 NO RMS Force 0.013089 0.000300 NO Maximum Displacement 0.276895 0.001800 NO RMS Displacement 0.087945 0.001200 NO Predicted change in Energy=-4.362932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.369977 -2.863363 -0.553125 2 6 0 -2.850613 -1.628907 -0.406244 3 6 0 -3.579199 -0.342228 -0.377422 4 6 0 -4.917032 -0.191492 -0.446222 5 1 0 -0.771853 -2.382439 -0.333601 6 1 0 -2.766343 -3.760714 -0.541527 7 6 0 -1.327284 -1.444924 -0.157363 8 6 0 -2.670892 0.852946 -0.155158 9 1 0 -5.398668 0.775158 -0.387153 10 6 0 -1.256290 0.927730 -0.605548 11 6 0 -0.577548 -0.229533 -0.633430 12 1 0 -3.201863 1.805553 -0.128868 13 1 0 -0.815639 1.902628 -0.785997 14 1 0 0.475902 -0.334559 -0.859722 15 1 0 -4.430571 -3.030716 -0.694090 16 1 0 -5.596651 -1.027276 -0.538341 17 16 0 -1.521012 -1.056579 1.592630 18 8 0 -0.279616 -0.909358 2.346045 19 8 0 -2.330977 0.506856 1.394107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.535896 1.478922 0.000000 4 C 3.089288 2.517508 1.348055 0.000000 5 H 2.651363 2.212313 3.470673 4.689929 0.000000 6 H 1.081549 2.137757 3.517629 4.168200 2.433283 7 C 2.518172 1.554453 2.517039 3.813243 1.103855 8 C 3.802374 2.500987 1.517518 2.494135 3.755783 9 H 4.169169 3.503210 2.135209 1.081608 5.601848 10 C 4.340830 3.019600 2.657205 3.831328 3.356464 11 C 3.839423 2.678934 3.014656 4.343687 2.182351 12 H 4.691165 3.463499 2.194795 2.651548 4.846249 13 H 5.412351 4.093540 3.583793 4.617597 4.309104 14 H 4.612986 3.598150 4.083689 5.410655 2.455098 15 H 1.082930 2.131710 2.837795 2.891241 3.733153 16 H 2.886090 2.814273 2.136656 1.081158 5.015682 17 S 3.359674 2.467975 2.937267 4.054411 2.455506 18 O 4.666224 3.834432 4.315802 5.460559 3.097219 19 O 4.028599 2.841262 2.327513 3.249951 3.709968 6 7 8 9 10 6 H 0.000000 7 C 2.753426 0.000000 8 C 4.630793 2.661859 0.000000 9 H 5.246628 4.643031 2.738728 0.000000 10 C 4.926039 2.415657 1.486454 4.150936 0.000000 11 C 4.155539 1.505297 2.404703 4.930848 1.341912 12 H 5.598508 3.752393 1.090908 2.440160 2.187018 13 H 5.994868 3.444280 2.223006 4.736499 1.084970 14 H 4.727783 2.231076 3.436407 5.997114 2.158349 15 H 1.823686 3.526075 4.297644 3.939048 5.074760 16 H 3.934761 4.306631 3.498875 1.819567 4.760809 17 S 3.663035 1.803002 2.832538 4.723454 2.973137 18 O 4.759423 2.766132 3.883288 6.042570 3.611188 19 O 4.706206 2.687732 1.623436 3.557472 2.308833 11 12 13 14 15 11 C 0.000000 12 H 3.359045 0.000000 13 H 2.150831 2.476955 0.000000 14 H 1.082587 4.317428 2.584283 0.000000 15 H 4.764041 5.021822 6.116703 5.600908 0.000000 16 H 5.082995 3.731970 5.612820 6.120380 2.323311 17 S 2.555283 3.739066 3.861648 3.243919 4.194263 18 O 3.070536 4.694194 4.243144 3.343373 5.565340 19 O 2.779872 2.182776 2.999547 3.696796 4.613380 16 17 18 19 16 H 0.000000 17 S 4.599210 0.000000 18 O 6.050160 1.459579 0.000000 19 O 4.092987 1.771943 2.668319 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 1.631138 -2.095095 0.430762 2 6 0 1.028948 -0.889883 0.425713 3 6 0 1.563821 0.382587 -0.105270 4 6 0 2.748163 0.541229 -0.729304 5 1 0 -0.761033 -1.646987 1.482639 6 1 0 1.159636 -2.986633 0.821393 7 6 0 -0.426694 -0.739776 0.950022 8 6 0 0.589664 1.539061 0.022975 9 1 0 3.074522 1.492379 -1.127649 10 6 0 -0.419266 1.670790 1.106604 11 6 0 -0.919698 0.526553 1.597539 12 1 0 0.975894 2.480510 -0.370194 13 1 0 -0.774841 2.660692 1.372725 14 1 0 -1.714620 0.451241 2.328581 15 1 0 2.631164 -2.242691 0.042303 16 1 0 3.436652 -0.275620 -0.895565 17 16 0 -1.148101 -0.579561 -0.694582 18 8 0 -2.606139 -0.530700 -0.740478 19 8 0 -0.448138 0.996611 -1.101418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5529168 1.0212235 0.8783242 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 349.8766621972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999194 -0.031466 -0.024153 0.006188 Ang= -4.60 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) = 0.351239744037E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004633743 0.018067783 0.001172823 2 6 0.020377342 -0.004194753 -0.011487801 3 6 -0.004314816 0.003411049 -0.014573510 4 6 0.016863854 -0.003596872 0.000964067 5 1 0.000476880 -0.000476900 -0.002546651 6 1 -0.002069898 0.000458480 -0.000931968 7 6 -0.004362226 -0.000999649 -0.014439834 8 6 0.014255717 -0.017504017 0.068006166 9 1 -0.000822940 -0.001046909 -0.000885738 10 6 -0.006596999 -0.003295090 -0.014944630 11 6 -0.014487474 -0.013905196 -0.005254785 12 1 -0.000760659 0.003743869 0.004095623 13 1 -0.001708371 -0.000194656 -0.001708441 14 1 -0.000119448 -0.001056389 -0.001586808 15 1 0.001680146 -0.001346978 0.000260753 16 1 -0.000379071 0.001150898 -0.000146308 17 16 -0.019068118 0.025257915 0.043751147 18 8 -0.001963232 0.002208902 -0.010703687 19 8 -0.001634431 -0.006681487 -0.039040419 ------------------------------------------------------------------- Cartesian Forces: Max 0.068006166 RMS 0.014629335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036594097 RMS 0.007838464 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.74D-02 DEPred=-4.36D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-01 DXNew= 1.4270D+00 2.1888D+00 Trust test= 1.09D+00 RLast= 7.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01674 0.01730 0.01797 0.01799 0.01803 Eigenvalues --- 0.01806 0.02032 0.02107 0.02216 0.02530 Eigenvalues --- 0.03782 0.04607 0.04815 0.05429 0.08684 Eigenvalues --- 0.09836 0.10827 0.13787 0.15152 0.15690 Eigenvalues --- 0.15790 0.15948 0.15986 0.16000 0.16002 Eigenvalues --- 0.16007 0.16945 0.19344 0.22127 0.24886 Eigenvalues --- 0.25142 0.33632 0.33686 0.33688 0.33815 Eigenvalues --- 0.35540 0.36295 0.37142 0.37230 0.37233 Eigenvalues --- 0.37234 0.37431 0.40956 0.42313 0.43469 Eigenvalues --- 0.44618 0.47358 0.52212 0.62321 0.71615 Eigenvalues --- 0.87880 RFO step: Lambda=-2.68203714D-02 EMin= 1.67418437D-02 Quartic linear search produced a step of 0.72623. Iteration 1 RMS(Cart)= 0.10693757 RMS(Int)= 0.01835152 Iteration 2 RMS(Cart)= 0.02547274 RMS(Int)= 0.00854317 Iteration 3 RMS(Cart)= 0.00056055 RMS(Int)= 0.00853525 Iteration 4 RMS(Cart)= 0.00000722 RMS(Int)= 0.00853525 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00853525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54601 -0.01743 0.05755 -0.08048 -0.02293 2.52308 R2 2.04383 -0.00155 0.01154 -0.01085 0.00069 2.04452 R3 2.04644 -0.00147 0.01143 -0.01023 0.00120 2.04764 R4 2.79476 -0.00820 -0.00024 -0.01256 -0.00783 2.78692 R5 2.93749 -0.02556 -0.06981 -0.04519 -0.11249 2.82500 R6 2.54745 -0.01593 0.04683 -0.07564 -0.02880 2.51865 R7 2.86769 -0.00937 -0.03457 -0.00076 -0.03403 2.83367 R8 2.04394 -0.00062 0.01137 -0.00744 0.00394 2.04788 R9 2.04309 -0.00064 0.01014 -0.00680 0.00334 2.04643 R10 2.08598 0.00105 -0.01454 0.01483 0.00029 2.08627 R11 2.84460 -0.01705 -0.04383 -0.01515 -0.05706 2.78754 R12 3.40718 0.03145 0.06746 0.02599 0.09131 3.49849 R13 2.80899 -0.00572 -0.02032 0.00549 -0.01253 2.79646 R14 2.06152 0.00374 -0.00176 0.01822 0.01646 2.07798 R15 3.06785 -0.03659 -0.02631 -0.10151 -0.13095 2.93690 R16 2.53585 -0.00278 0.02731 -0.00843 0.02385 2.55969 R17 2.05030 -0.00058 -0.00174 -0.00104 -0.00278 2.04752 R18 2.04579 0.00032 -0.00406 0.00441 0.00035 2.04614 R19 2.75820 -0.00697 -0.01870 -0.00410 -0.02280 2.73541 R20 3.34849 -0.01647 -0.01380 -0.05017 -0.07387 3.27461 A1 2.14586 0.00106 0.02002 -0.00112 0.01884 2.16470 A2 2.13332 0.00109 0.01680 0.00105 0.01780 2.15112 A3 2.00401 -0.00215 -0.03682 0.00004 -0.03685 1.96716 A4 2.22605 -0.00587 0.01627 -0.03368 -0.01177 2.21428 A5 2.09864 0.00214 -0.01411 0.02243 0.01338 2.11202 A6 1.95702 0.00359 -0.00322 0.01084 -0.00455 1.95246 A7 2.19592 -0.00357 0.00978 -0.02309 -0.00644 2.18949 A8 1.97489 0.00175 -0.00753 0.01320 -0.00828 1.96661 A9 2.10996 0.00166 -0.00378 0.00956 0.01170 2.12166 A10 2.14012 0.00105 0.01808 -0.00052 0.01743 2.15756 A11 2.14331 0.00053 0.01513 -0.00260 0.01241 2.15572 A12 1.99942 -0.00156 -0.03328 0.00389 -0.02951 1.96991 A13 1.94659 0.00103 -0.02351 0.01169 -0.03066 1.91593 A14 2.13296 -0.00550 -0.04282 -0.06759 -0.14697 1.98600 A15 1.64647 0.00041 0.06580 0.04561 0.12517 1.77164 A16 1.96561 -0.00105 -0.03915 0.00304 -0.05193 1.91368 A17 1.97356 0.00718 0.03623 0.00707 0.03818 2.01173 A18 1.75847 0.00005 0.07516 0.01489 0.10488 1.86335 A19 2.17106 -0.01336 -0.05238 -0.08864 -0.17293 1.99813 A20 1.98225 0.00557 0.00652 0.02448 0.02322 2.00547 A21 1.66815 0.00654 0.07852 0.05485 0.15110 1.81925 A22 2.01149 0.00257 -0.00836 0.01617 0.00097 2.01246 A23 1.67159 0.00757 0.08533 0.04726 0.15156 1.82314 A24 1.83907 -0.00555 -0.04829 -0.01806 -0.07445 1.76462 A25 2.03115 0.00011 -0.01613 0.00415 -0.02593 2.00522 A26 2.07386 -0.00131 -0.02023 0.00476 -0.01123 2.06263 A27 2.17247 0.00079 0.03255 -0.01037 0.02764 2.20011 A28 2.02396 0.00206 -0.01070 0.01451 -0.00979 2.01418 A29 2.06285 -0.00118 -0.02646 0.00784 -0.01312 2.04973 A30 2.18977 -0.00120 0.03298 -0.02258 0.01563 2.20539 A31 2.01678 -0.00875 -0.04665 -0.05241 -0.09779 1.91900 A32 1.70158 -0.00626 -0.00901 0.01154 -0.00774 1.69385 A33 1.93651 0.00270 -0.00387 -0.00827 -0.01391 1.92259 A34 1.97222 0.01100 -0.01227 0.02346 0.00397 1.97619 D1 -3.11715 0.00081 0.01048 -0.00635 0.00232 -3.11483 D2 -0.03877 -0.00202 -0.03114 -0.01454 -0.04387 -0.08265 D3 0.02617 0.00129 0.00921 0.01696 0.02436 0.05053 D4 3.10454 -0.00154 -0.03241 0.00877 -0.02183 3.08271 D5 0.04576 -0.00201 0.00553 -0.00323 0.00177 0.04752 D6 3.11287 -0.00445 -0.02934 -0.00772 -0.03463 3.07824 D7 -3.03689 0.00063 0.04437 0.00390 0.04384 -2.99305 D8 0.03023 -0.00180 0.00950 -0.00060 0.00743 0.03766 D9 0.20689 0.00083 0.05755 -0.02302 0.03164 0.23853 D10 2.60668 -0.00658 -0.13841 -0.08774 -0.21627 2.39042 D11 -1.83345 -0.00764 -0.00812 -0.05615 -0.06454 -1.89800 D12 -2.98880 -0.00191 0.02200 -0.03167 -0.00853 -2.99733 D13 -0.58901 -0.00932 -0.17396 -0.09639 -0.25643 -0.84544 D14 1.25404 -0.01038 -0.04367 -0.06480 -0.10471 1.14933 D15 3.10479 -0.00066 -0.00909 0.00835 0.00022 3.10500 D16 -0.00763 -0.00150 -0.00526 -0.02574 -0.03004 -0.03767 D17 0.04300 0.00196 0.02830 0.01317 0.04052 0.08352 D18 -3.06942 0.00113 0.03213 -0.02091 0.01026 -3.05916 D19 0.53407 0.01066 0.15823 0.10425 0.24691 0.78098 D20 -3.13773 0.00127 0.01307 0.01385 0.02357 -3.11416 D21 -1.22724 -0.00027 -0.00187 0.02719 0.02747 -1.19977 D22 -2.67789 0.00811 0.12552 0.09843 0.21129 -2.46660 D23 -0.06650 -0.00128 -0.01965 0.00803 -0.01205 -0.07855 D24 1.84399 -0.00282 -0.03459 0.02137 -0.00815 1.83584 D25 0.60969 0.00877 0.17365 0.09101 0.24902 0.85871 D26 -2.64834 0.00590 0.12029 0.08747 0.19869 -2.44965 D27 3.00236 0.00204 -0.02053 0.02847 0.00946 3.01183 D28 -0.25567 -0.00084 -0.07389 0.02493 -0.04087 -0.29654 D29 -1.17327 0.01005 0.05004 0.04715 0.09242 -1.08085 D30 1.85188 0.00717 -0.00332 0.04361 0.04209 1.89396 D31 3.04560 0.00628 0.03430 0.05188 0.08682 3.13243 D32 -1.18576 0.00217 0.00297 0.02830 0.03294 -1.15282 D33 1.02768 0.00285 0.02239 0.01348 0.03574 1.06341 D34 3.07950 -0.00126 -0.00894 -0.01009 -0.01815 3.06135 D35 -1.07421 0.00068 0.01279 -0.00246 0.00775 -1.06646 D36 0.97762 -0.00343 -0.01854 -0.02604 -0.04614 0.93148 D37 -0.54949 -0.01125 -0.16735 -0.11739 -0.26606 -0.81555 D38 2.70159 -0.00734 -0.11128 -0.10277 -0.20030 2.50129 D39 3.13016 -0.00241 -0.02219 -0.02718 -0.04749 3.08268 D40 0.09805 0.00149 0.03387 -0.01256 0.01827 0.11633 D41 1.21004 -0.00088 -0.01061 -0.03657 -0.04714 1.16291 D42 -1.82207 0.00302 0.04545 -0.02195 0.01863 -1.80344 D43 1.06625 -0.00832 -0.03158 -0.04088 -0.06162 1.00463 D44 -1.12367 0.00263 0.00739 0.03012 0.02584 -1.09783 D45 3.09665 -0.00143 -0.00538 0.00025 -0.00622 3.09043 D46 -0.03622 0.00320 -0.00096 0.02042 0.02293 -0.01329 D47 -3.05175 0.00629 0.05850 0.02169 0.08085 -2.97090 D48 2.98900 -0.00109 -0.06166 0.00601 -0.05195 2.93704 D49 -0.02654 0.00200 -0.00220 0.00728 0.00597 -0.02057 D50 0.09187 0.00149 0.00947 -0.00169 0.00719 0.09907 D51 2.20513 -0.01072 -0.05088 -0.05842 -0.11102 2.09411 Item Value Threshold Converged? Maximum Force 0.036594 0.000450 NO RMS Force 0.007838 0.000300 NO Maximum Displacement 0.427088 0.001800 NO RMS Displacement 0.127619 0.001200 NO Predicted change in Energy=-2.689088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.318283 -2.818318 -0.632193 2 6 0 -2.802851 -1.609103 -0.398166 3 6 0 -3.534574 -0.329571 -0.349731 4 6 0 -4.852896 -0.187429 -0.484683 5 1 0 -0.820585 -2.384853 -0.200136 6 1 0 -2.740271 -3.732887 -0.633758 7 6 0 -1.368301 -1.445164 -0.010875 8 6 0 -2.654710 0.825834 0.023651 9 1 0 -5.364277 0.765203 -0.411437 10 6 0 -1.349997 0.853712 -0.674081 11 6 0 -0.690480 -0.329189 -0.697229 12 1 0 -3.169226 1.794874 0.097137 13 1 0 -0.943302 1.816328 -0.960334 14 1 0 0.330420 -0.488724 -1.020809 15 1 0 -4.363948 -2.983913 -0.863017 16 1 0 -5.526342 -1.012628 -0.680253 17 16 0 -1.519333 -0.963662 1.770345 18 8 0 -0.204120 -0.767000 2.342043 19 8 0 -2.293051 0.565275 1.512495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335156 0.000000 3 C 2.514046 1.474776 0.000000 4 C 3.049323 2.496262 1.332812 0.000000 5 H 2.571587 2.137845 3.407682 4.600996 0.000000 6 H 1.081913 2.137728 3.506301 4.129852 2.385460 7 C 2.464552 1.494925 2.460103 3.734807 1.104006 8 C 3.761689 2.475640 1.499513 2.473283 3.704404 9 H 4.132366 3.492622 2.133109 1.083691 5.532869 10 C 4.166499 2.872694 2.505542 3.659255 3.315601 11 C 3.620131 2.487916 2.865245 4.170249 2.118911 12 H 4.672867 3.459279 2.201463 2.665105 4.803604 13 H 5.218061 3.937960 3.419417 4.418847 4.271169 14 H 4.346386 3.385309 3.926049 5.219672 2.365084 15 H 1.083567 2.131482 2.827871 2.864006 3.654272 16 H 2.852780 2.802278 2.131420 1.082926 4.925207 17 S 3.528195 2.601240 2.992990 4.098820 2.528009 18 O 4.769905 3.869274 4.304522 5.471507 3.075736 19 O 4.135153 2.939122 2.410398 3.332880 3.715443 6 7 8 9 10 6 H 0.000000 7 C 2.739337 0.000000 8 C 4.606674 2.610262 0.000000 9 H 5.212260 4.584102 2.744947 0.000000 10 C 4.792847 2.392699 1.479825 4.023836 0.000000 11 C 3.973769 1.475101 2.389968 4.808716 1.354531 12 H 5.592348 3.708483 1.099621 2.477321 2.188643 13 H 5.842050 3.423365 2.208670 4.577245 1.083500 14 H 4.483699 2.195541 3.424903 5.862870 2.178568 15 H 1.802733 3.473873 4.268706 3.906464 4.883336 16 H 3.894119 4.233728 3.481622 1.805328 4.574398 17 S 3.865102 1.851324 2.746328 4.746867 3.050695 18 O 4.907539 2.711355 3.730610 6.046198 3.610643 19 O 4.824998 2.686574 1.554138 3.629589 2.398679 11 12 13 14 15 11 C 0.000000 12 H 3.359590 0.000000 13 H 2.176324 2.464436 0.000000 14 H 1.082771 4.325755 2.634254 0.000000 15 H 4.535352 5.018572 5.895135 5.318643 0.000000 16 H 4.883947 3.747318 5.393115 5.890001 2.295763 17 S 2.679267 3.623713 3.939132 3.381966 4.371252 18 O 3.108922 4.516044 4.257425 3.416423 5.700112 19 O 2.872487 2.069502 3.082506 3.796202 4.746410 16 17 18 19 16 H 0.000000 17 S 4.697228 0.000000 18 O 6.125410 1.447514 0.000000 19 O 4.213323 1.732851 2.612802 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 1.726512 -2.067731 0.171066 2 6 0 1.063459 -0.914461 0.284952 3 6 0 1.524568 0.417799 -0.147978 4 6 0 2.672481 0.672208 -0.775639 5 1 0 -0.609834 -1.856546 1.224606 6 1 0 1.333119 -3.025741 0.484108 7 6 0 -0.348940 -0.883141 0.773777 8 6 0 0.488210 1.482396 0.054831 9 1 0 2.967433 1.659953 -1.109928 10 6 0 -0.196325 1.430139 1.365770 11 6 0 -0.620805 0.199052 1.738594 12 1 0 0.784147 2.486729 -0.281181 13 1 0 -0.455979 2.366510 1.845102 14 1 0 -1.265098 -0.030918 2.577875 15 1 0 2.731243 -2.138431 -0.228477 16 1 0 3.409816 -0.087163 -1.004601 17 16 0 -1.267123 -0.459094 -0.776876 18 8 0 -2.687723 -0.392457 -0.507149 19 8 0 -0.621758 1.136651 -0.976565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5872094 1.0002592 0.8871561 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0805031068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996989 -0.065977 -0.040559 -0.003964 Ang= -8.90 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) = -0.226104987819E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9993 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 -0.005674169 -0.001163490 -0.003959353 2 6 -0.004944392 -0.004525853 0.002519394 3 6 -0.008080189 -0.004024265 0.000707754 4 6 -0.005192267 -0.000380598 -0.002991818 5 1 0.004652285 -0.004886597 0.007523953 6 1 -0.000558491 0.001075669 0.000287767 7 6 0.006634663 -0.013761400 -0.012011995 8 6 0.008125709 0.005758392 0.045204002 9 1 0.000466413 -0.000698962 0.000266844 10 6 0.016000336 -0.007591663 -0.001075291 11 6 -0.000069224 0.021431774 0.004286839 12 1 -0.001399323 0.002814802 0.001090445 13 1 -0.000381422 -0.002423143 -0.005131377 14 1 -0.000545602 0.001944552 -0.005128360 15 1 0.001247126 0.000062987 -0.000219177 16 1 0.000314694 0.000432720 -0.000837674 17 16 -0.013575119 0.014133732 0.007379304 18 8 0.007314178 0.001287359 -0.000034175 19 8 -0.004335206 -0.009486015 -0.037877082 ------------------------------------------------------------------- Cartesian Forces: Max 0.045204002 RMS 0.010043136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034354304 RMS 0.005163535 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.61D-02 DEPred=-2.69D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 8.46D-01 DXNew= 2.4000D+00 2.5374D+00 Trust test= 9.71D-01 RLast= 8.46D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01675 0.01735 0.01799 0.01800 0.01804 Eigenvalues --- 0.01807 0.02062 0.02131 0.02195 0.02725 Eigenvalues --- 0.04281 0.04935 0.05432 0.06662 0.08397 Eigenvalues --- 0.09192 0.10262 0.13024 0.14117 0.14614 Eigenvalues --- 0.15448 0.15599 0.15927 0.15998 0.16000 Eigenvalues --- 0.16004 0.16082 0.19113 0.21517 0.24752 Eigenvalues --- 0.24976 0.33621 0.33663 0.33688 0.33705 Eigenvalues --- 0.35189 0.35358 0.37228 0.37230 0.37231 Eigenvalues --- 0.37314 0.37654 0.41713 0.42256 0.42855 Eigenvalues --- 0.44452 0.46421 0.55190 0.64232 0.70691 Eigenvalues --- 0.88296 RFO step: Lambda=-9.44297163D-03 EMin= 1.67461821D-02 Quartic linear search produced a step of 0.07821. Iteration 1 RMS(Cart)= 0.04939540 RMS(Int)= 0.00151286 Iteration 2 RMS(Cart)= 0.00191624 RMS(Int)= 0.00072064 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00072064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52308 0.00263 -0.00179 0.01093 0.00914 2.53222 R2 2.04452 -0.00121 0.00005 -0.00170 -0.00164 2.04288 R3 2.04764 -0.00117 0.00009 -0.00161 -0.00152 2.04612 R4 2.78692 0.00406 -0.00061 0.01485 0.01460 2.80152 R5 2.82500 0.01281 -0.00880 0.02217 0.01357 2.83857 R6 2.51865 0.00465 -0.00225 0.01546 0.01321 2.53186 R7 2.83367 0.01221 -0.00266 0.02435 0.02177 2.85544 R8 2.04788 -0.00082 0.00031 -0.00053 -0.00023 2.04765 R9 2.04643 -0.00037 0.00026 0.00045 0.00071 2.04715 R10 2.08627 0.00518 0.00002 0.01308 0.01311 2.09938 R11 2.78754 0.01303 -0.00446 0.02060 0.01641 2.80395 R12 3.49849 0.00570 0.00714 0.01660 0.02350 3.52200 R13 2.79646 0.01154 -0.00098 0.01899 0.01818 2.81465 R14 2.07798 0.00321 0.00129 0.00959 0.01087 2.08886 R15 2.93690 -0.03435 -0.01024 -0.08921 -0.09971 2.83719 R16 2.55969 -0.01144 0.00187 -0.02206 -0.01967 2.54002 R17 2.04752 -0.00094 -0.00022 -0.00352 -0.00373 2.04379 R18 2.04614 0.00073 0.00003 0.00116 0.00118 2.04732 R19 2.73541 0.00681 -0.00178 0.00461 0.00282 2.73823 R20 3.27461 -0.00828 -0.00578 -0.03378 -0.04044 3.23417 A1 2.16470 -0.00033 0.00147 0.00148 0.00294 2.16764 A2 2.15112 0.00034 0.00139 0.00483 0.00621 2.15733 A3 1.96716 -0.00001 -0.00288 -0.00632 -0.00920 1.95796 A4 2.21428 -0.00536 -0.00092 -0.02131 -0.02185 2.19243 A5 2.11202 0.00734 0.00105 0.02406 0.02551 2.13753 A6 1.95246 -0.00195 -0.00036 0.00008 -0.00146 1.95100 A7 2.18949 -0.00144 -0.00050 -0.00339 -0.00339 2.18610 A8 1.96661 -0.00100 -0.00065 -0.00500 -0.00701 1.95960 A9 2.12166 0.00247 0.00092 0.01163 0.01298 2.13464 A10 2.15756 -0.00020 0.00136 0.00205 0.00338 2.16094 A11 2.15572 0.00013 0.00097 0.00355 0.00450 2.16021 A12 1.96991 0.00007 -0.00231 -0.00561 -0.00795 1.96196 A13 1.91593 0.00215 -0.00240 0.02740 0.02436 1.94029 A14 1.98600 0.00060 -0.01149 -0.02557 -0.03942 1.94657 A15 1.77164 -0.00200 0.00979 0.00753 0.01833 1.78997 A16 1.91368 0.00301 -0.00406 0.02114 0.01665 1.93033 A17 2.01173 0.00141 0.00299 -0.02512 -0.02283 1.98891 A18 1.86335 -0.00567 0.00820 -0.00990 -0.00050 1.86285 A19 1.99813 -0.00059 -0.01353 -0.02989 -0.04610 1.95203 A20 2.00547 -0.00084 0.00182 -0.00162 -0.00076 2.00471 A21 1.81925 0.00090 0.01182 0.01649 0.03009 1.84934 A22 2.01246 0.00057 0.00008 0.00218 0.00139 2.01385 A23 1.82314 -0.00076 0.01185 0.02548 0.03889 1.86204 A24 1.76462 0.00104 -0.00582 -0.00174 -0.00831 1.75631 A25 2.00522 0.00148 -0.00203 0.00047 -0.00300 2.00222 A26 2.06263 0.00176 -0.00088 0.01460 0.01404 2.07666 A27 2.20011 -0.00321 0.00216 -0.00817 -0.00563 2.19447 A28 2.01418 0.00121 -0.00077 0.00933 0.00711 2.02129 A29 2.04973 0.00347 -0.00103 0.01640 0.01565 2.06538 A30 2.20539 -0.00453 0.00122 -0.01790 -0.01650 2.18889 A31 1.91900 -0.00277 -0.00765 -0.03663 -0.04421 1.87479 A32 1.69385 -0.00339 -0.00061 0.00212 0.00039 1.69424 A33 1.92259 0.00093 -0.00109 -0.00202 -0.00348 1.91912 A34 1.97619 0.01136 0.00031 0.02313 0.02282 1.99901 D1 -3.11483 0.00009 0.00018 -0.01008 -0.01008 -3.12490 D2 -0.08265 0.00035 -0.00343 0.02497 0.02171 -0.06093 D3 0.05053 0.00027 0.00191 -0.00939 -0.00765 0.04288 D4 3.08271 0.00053 -0.00171 0.02567 0.02414 3.10685 D5 0.04752 -0.00106 0.00014 -0.00881 -0.00893 0.03860 D6 3.07824 -0.00058 -0.00271 0.02506 0.02219 3.10043 D7 -2.99305 -0.00184 0.00343 -0.04262 -0.03943 -3.03248 D8 0.03766 -0.00135 0.00058 -0.00875 -0.00832 0.02934 D9 0.23853 -0.00405 0.00247 -0.06927 -0.06690 0.17163 D10 2.39042 0.00197 -0.01691 -0.03909 -0.05555 2.33487 D11 -1.89800 -0.00558 -0.00505 -0.05714 -0.06256 -1.96055 D12 -2.99733 -0.00412 -0.00067 -0.04062 -0.04057 -3.03790 D13 -0.84544 0.00189 -0.02006 -0.01043 -0.02922 -0.87466 D14 1.14933 -0.00565 -0.00819 -0.02849 -0.03623 1.11310 D15 3.10500 -0.00011 0.00002 0.00858 0.00876 3.11376 D16 -0.03767 -0.00064 -0.00235 -0.00194 -0.00413 -0.04181 D17 0.08352 -0.00041 0.00317 -0.02701 -0.02400 0.05952 D18 -3.05916 -0.00093 0.00080 -0.03754 -0.03690 -3.09605 D19 0.78098 0.00099 0.01931 0.03585 0.05336 0.83435 D20 -3.11416 0.00023 0.00184 0.00267 0.00422 -3.10994 D21 -1.19977 0.00163 0.00215 0.00953 0.01174 -1.18803 D22 -2.46660 0.00118 0.01653 0.06720 0.08229 -2.38431 D23 -0.07855 0.00043 -0.00094 0.03401 0.03315 -0.04541 D24 1.83584 0.00182 -0.00064 0.04087 0.04067 1.87651 D25 0.85871 -0.00079 0.01948 0.01044 0.02883 0.88755 D26 -2.44965 -0.00037 0.01554 0.05511 0.07043 -2.37923 D27 3.01183 0.00474 0.00074 0.04405 0.04457 3.05640 D28 -0.29654 0.00516 -0.00320 0.08872 0.08617 -0.21037 D29 -1.08085 0.00465 0.00723 0.01985 0.02645 -1.05440 D30 1.89396 0.00507 0.00329 0.06452 0.06805 1.96201 D31 3.13243 0.00227 0.00679 0.03417 0.04107 -3.10969 D32 -1.15282 0.00092 0.00258 0.02187 0.02478 -1.12804 D33 1.06341 0.00028 0.00280 0.00843 0.01125 1.07466 D34 3.06135 -0.00106 -0.00142 -0.00387 -0.00505 3.05630 D35 -1.06646 -0.00027 0.00061 0.00501 0.00510 -1.06136 D36 0.93148 -0.00161 -0.00361 -0.00728 -0.01120 0.92028 D37 -0.81555 -0.00259 -0.02081 -0.04526 -0.06430 -0.87985 D38 2.50129 -0.00242 -0.01567 -0.08359 -0.09794 2.40335 D39 3.08268 -0.00120 -0.00371 -0.01019 -0.01378 3.06890 D40 0.11633 -0.00104 0.00143 -0.04852 -0.04741 0.06891 D41 1.16291 -0.00225 -0.00369 -0.02430 -0.02813 1.13478 D42 -1.80344 -0.00208 0.00146 -0.06263 -0.06176 -1.86520 D43 1.00463 0.00075 -0.00482 0.00881 0.00491 1.00954 D44 -1.09783 0.00136 0.00202 0.02368 0.02480 -1.07303 D45 3.09043 0.00058 -0.00049 0.01243 0.01186 3.10229 D46 -0.01329 0.00202 0.00179 0.01838 0.02040 0.00711 D47 -2.97090 0.00060 0.00632 -0.03504 -0.02832 -2.99922 D48 2.93704 0.00247 -0.00406 0.06296 0.05898 2.99602 D49 -0.02057 0.00105 0.00047 0.00954 0.01025 -0.01032 D50 0.09907 -0.00014 0.00056 -0.01479 -0.01423 0.08484 D51 2.09411 -0.00448 -0.00868 -0.05498 -0.06382 2.03029 Item Value Threshold Converged? Maximum Force 0.034354 0.000450 NO RMS Force 0.005164 0.000300 NO Maximum Displacement 0.169517 0.001800 NO RMS Displacement 0.049632 0.001200 NO Predicted change in Energy=-5.468809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330356 -2.813695 -0.660425 2 6 0 -2.795009 -1.619961 -0.370633 3 6 0 -3.531064 -0.334306 -0.314732 4 6 0 -4.849154 -0.188869 -0.505915 5 1 0 -0.790723 -2.401604 -0.110432 6 1 0 -2.774029 -3.740388 -0.680308 7 6 0 -1.358177 -1.457851 0.036257 8 6 0 -2.642858 0.816824 0.096626 9 1 0 -5.367645 0.759961 -0.435108 10 6 0 -1.365761 0.832704 -0.669678 11 6 0 -0.708891 -0.339771 -0.691718 12 1 0 -3.156037 1.792067 0.182653 13 1 0 -0.984614 1.777185 -1.033516 14 1 0 0.288216 -0.493444 -1.086574 15 1 0 -4.370580 -2.955593 -0.925326 16 1 0 -5.514310 -1.004992 -0.760978 17 16 0 -1.498747 -0.928457 1.817714 18 8 0 -0.155213 -0.697670 2.308917 19 8 0 -2.281172 0.566642 1.532145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339992 0.000000 3 C 2.511406 1.482501 0.000000 4 C 3.036500 2.507157 1.339801 0.000000 5 H 2.630978 2.166987 3.438739 4.639339 0.000000 6 H 1.081043 2.143024 3.508296 4.117019 2.459797 7 C 2.492623 1.502106 2.471231 3.753823 1.110942 8 C 3.771796 2.485840 1.511034 2.498442 3.719080 9 H 4.119749 3.505231 2.141248 1.083571 5.572174 10 C 4.141974 2.854425 2.485243 3.633794 3.332293 11 C 3.604630 2.468576 2.847246 4.147177 2.143769 12 H 4.685533 3.475399 2.215739 2.695344 4.823639 13 H 5.168934 3.906090 3.385181 4.367883 4.283918 14 H 4.319633 3.359745 3.899739 5.179045 2.399591 15 H 1.082762 2.138697 2.819355 2.838961 3.712995 16 H 2.837459 2.815165 2.140612 1.083303 4.968502 17 S 3.612491 2.635780 3.005104 4.143848 2.527688 18 O 4.834883 3.872871 4.290913 5.496839 3.026634 19 O 4.163512 2.943777 2.405180 3.364375 3.705400 6 7 8 9 10 6 H 0.000000 7 C 2.779942 0.000000 8 C 4.624825 2.613081 0.000000 9 H 5.200010 4.606160 2.776767 0.000000 10 C 4.785029 2.396882 1.489446 4.009413 0.000000 11 C 3.978583 1.483787 2.387348 4.793668 1.344122 12 H 5.612370 3.716948 1.105375 2.517555 2.202710 13 H 5.811228 3.427743 2.224700 4.539141 1.081524 14 H 4.481633 2.213920 3.421690 5.829597 2.160582 15 H 1.795804 3.498921 4.273235 3.878118 4.842054 16 H 3.872730 4.256067 3.507097 1.800767 4.538273 17 S 3.971576 1.863761 2.705022 4.784803 3.050654 18 O 5.005177 2.681414 3.657363 6.068263 3.560828 19 O 4.867069 2.681077 1.501374 3.665211 2.399331 11 12 13 14 15 11 C 0.000000 12 H 3.361218 0.000000 13 H 2.162025 2.488849 0.000000 14 H 1.083397 4.324047 2.603588 0.000000 15 H 4.506115 5.024242 5.820280 5.271865 0.000000 16 H 4.851739 3.778284 5.322869 5.834124 2.267151 17 S 2.695862 3.580683 3.964132 3.437639 4.458809 18 O 3.072208 4.441254 4.240834 3.430408 5.773029 19 O 2.870404 2.021926 3.119150 3.818800 4.776079 16 17 18 19 16 H 0.000000 17 S 4.772867 0.000000 18 O 6.183738 1.449009 0.000000 19 O 4.263992 1.711450 2.592598 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 1.813989 -2.034344 0.093269 2 6 0 1.080525 -0.920822 0.226227 3 6 0 1.507475 0.445422 -0.159649 4 6 0 2.675882 0.756419 -0.736860 5 1 0 -0.616811 -1.949358 1.096282 6 1 0 1.473629 -3.022630 0.369130 7 6 0 -0.341115 -0.944621 0.710682 8 6 0 0.421744 1.471015 0.069633 9 1 0 2.954041 1.761218 -1.032043 10 6 0 -0.188451 1.339202 1.421941 11 6 0 -0.582468 0.094596 1.741894 12 1 0 0.684017 2.501135 -0.233548 13 1 0 -0.398015 2.234190 1.991831 14 1 0 -1.155788 -0.176066 2.620413 15 1 0 2.829115 -2.041891 -0.283344 16 1 0 3.453844 0.033170 -0.949533 17 16 0 -1.294493 -0.428035 -0.805173 18 8 0 -2.695342 -0.373332 -0.438764 19 8 0 -0.659361 1.156779 -0.923641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6084345 0.9899527 0.8812549 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0733232206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 -0.022808 -0.005954 -0.008273 Ang= -2.86 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) = -0.298081825877E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000287540 0.004350127 -0.001593844 2 6 -0.006884975 -0.006355028 0.002371661 3 6 -0.013344445 -0.004028327 0.000256034 4 6 0.005434563 -0.000325068 -0.001777581 5 1 0.000779212 -0.000028963 0.006335555 6 1 0.000335635 0.001328831 0.000567152 7 6 0.001878022 -0.012602340 -0.011051128 8 6 0.001289991 0.006936842 0.027106390 9 1 0.001450126 -0.000708074 0.000548940 10 6 0.008204279 0.001490080 0.000591035 11 6 0.004908636 0.007421241 0.003642835 12 1 -0.001069936 0.001440842 -0.001309811 13 1 -0.001162948 -0.000935833 -0.003516399 14 1 -0.000637789 -0.000154679 -0.003305655 15 1 0.001014178 0.000934983 0.000254244 16 1 0.001362384 0.000296968 0.000044011 17 16 -0.006111290 0.005523307 0.000963585 18 8 0.007038691 0.000832987 0.002408809 19 8 -0.004771874 -0.005417896 -0.022535831 ------------------------------------------------------------------- Cartesian Forces: Max 0.027106390 RMS 0.006405762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019588052 RMS 0.003037420 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.20D-03 DEPred=-5.47D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 4.0363D+00 1.0145D+00 Trust test= 1.32D+00 RLast= 3.38D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01552 0.01724 0.01799 0.01800 0.01802 Eigenvalues --- 0.01818 0.01999 0.02064 0.02127 0.02763 Eigenvalues --- 0.04125 0.05149 0.05833 0.06520 0.08348 Eigenvalues --- 0.08964 0.10316 0.12824 0.13129 0.14528 Eigenvalues --- 0.14962 0.15658 0.15961 0.15999 0.16001 Eigenvalues --- 0.16003 0.16145 0.19156 0.21299 0.24331 Eigenvalues --- 0.24872 0.29129 0.33641 0.33686 0.33759 Eigenvalues --- 0.33942 0.35345 0.37221 0.37229 0.37230 Eigenvalues --- 0.37238 0.38211 0.41173 0.41857 0.42686 Eigenvalues --- 0.43059 0.48297 0.51410 0.63708 0.73211 Eigenvalues --- 0.87666 RFO step: Lambda=-3.46671476D-03 EMin= 1.55175323D-02 Quartic linear search produced a step of 0.75924. Iteration 1 RMS(Cart)= 0.04439735 RMS(Int)= 0.00141936 Iteration 2 RMS(Cart)= 0.00167010 RMS(Int)= 0.00048136 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00048136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53222 -0.00638 0.00694 -0.01769 -0.01075 2.52147 R2 2.04288 -0.00098 -0.00125 -0.00173 -0.00298 2.03990 R3 2.04612 -0.00116 -0.00115 -0.00267 -0.00382 2.04230 R4 2.80152 0.00125 0.01108 0.00136 0.01215 2.81368 R5 2.83857 0.00545 0.01030 0.00727 0.01760 2.85617 R6 2.53186 -0.00802 0.01003 -0.02848 -0.01846 2.51340 R7 2.85544 0.00690 0.01653 0.01281 0.02909 2.88453 R8 2.04765 -0.00128 -0.00017 -0.00393 -0.00410 2.04355 R9 2.04715 -0.00107 0.00054 -0.00364 -0.00310 2.04405 R10 2.09938 -0.00041 0.00995 -0.01118 -0.00122 2.09815 R11 2.80395 0.00756 0.01246 0.01269 0.02542 2.82937 R12 3.52200 0.00195 0.01784 -0.00338 0.01453 3.53653 R13 2.81465 0.00779 0.01380 0.01611 0.02983 2.84448 R14 2.08886 0.00167 0.00826 0.00289 0.01115 2.10000 R15 2.83719 -0.01959 -0.07570 -0.03449 -0.11022 2.72696 R16 2.54002 0.00073 -0.01494 0.02391 0.00919 2.54921 R17 2.04379 -0.00004 -0.00283 0.00157 -0.00127 2.04252 R18 2.04732 0.00064 0.00090 0.00222 0.00312 2.05044 R19 2.73823 0.00748 0.00214 0.01103 0.01318 2.75141 R20 3.23417 -0.00139 -0.03071 0.00052 -0.03012 3.20405 A1 2.16764 -0.00093 0.00224 -0.00744 -0.00524 2.16240 A2 2.15733 -0.00033 0.00472 -0.00349 0.00119 2.15852 A3 1.95796 0.00127 -0.00699 0.01131 0.00428 1.96224 A4 2.19243 -0.00188 -0.01659 -0.00073 -0.01781 2.17461 A5 2.13753 0.00170 0.01937 -0.00673 0.01218 2.14971 A6 1.95100 0.00021 -0.00111 0.00941 0.00772 1.95872 A7 2.18610 -0.00034 -0.00257 0.00098 -0.00181 2.18429 A8 1.95960 0.00034 -0.00532 0.00660 0.00052 1.96012 A9 2.13464 0.00002 0.00985 -0.00606 0.00357 2.13821 A10 2.16094 -0.00084 0.00257 -0.00701 -0.00454 2.15640 A11 2.16021 -0.00047 0.00341 -0.00423 -0.00090 2.15931 A12 1.96196 0.00131 -0.00603 0.01160 0.00547 1.96744 A13 1.94029 0.00169 0.01849 0.01971 0.03815 1.97844 A14 1.94657 0.00127 -0.02993 0.01136 -0.01883 1.92774 A15 1.78997 -0.00173 0.01392 -0.01119 0.00238 1.79235 A16 1.93033 0.00178 0.01264 0.02274 0.03485 1.96518 A17 1.98891 0.00014 -0.01733 -0.02293 -0.03999 1.94891 A18 1.86285 -0.00354 -0.00038 -0.02371 -0.02403 1.83882 A19 1.95203 0.00001 -0.03500 0.00142 -0.03406 1.91798 A20 2.00471 -0.00036 -0.00058 -0.00800 -0.00982 1.99488 A21 1.84934 -0.00098 0.02285 -0.01555 0.00805 1.85739 A22 2.01385 0.00004 0.00106 -0.00289 -0.00325 2.01060 A23 1.86204 -0.00092 0.02953 -0.00918 0.02025 1.88229 A24 1.75631 0.00227 -0.00631 0.03608 0.02980 1.78610 A25 2.00222 -0.00004 -0.00228 0.00379 0.00049 2.00270 A26 2.07666 0.00076 0.01066 -0.00047 0.00904 2.08570 A27 2.19447 -0.00058 -0.00428 0.00368 -0.00178 2.19269 A28 2.02129 0.00004 0.00540 0.00177 0.00654 2.02783 A29 2.06538 0.00117 0.01188 -0.00335 0.00731 2.07269 A30 2.18889 -0.00105 -0.01253 0.00614 -0.00769 2.18120 A31 1.87479 0.00059 -0.03357 0.01440 -0.01892 1.85587 A32 1.69424 -0.00177 0.00030 0.00431 0.00417 1.69841 A33 1.91912 0.00151 -0.00264 0.01309 0.01010 1.92921 A34 1.99901 0.00687 0.01732 0.01784 0.03457 2.03358 D1 -3.12490 -0.00002 -0.00765 -0.00840 -0.01588 -3.14078 D2 -0.06093 0.00049 0.01649 0.02602 0.04233 -0.01860 D3 0.04288 -0.00015 -0.00581 -0.02803 -0.03367 0.00920 D4 3.10685 0.00036 0.01832 0.00638 0.02454 3.13139 D5 0.03860 -0.00083 -0.00678 -0.01136 -0.01869 0.01990 D6 3.10043 -0.00056 0.01685 0.00975 0.02565 3.12608 D7 -3.03248 -0.00136 -0.02994 -0.04204 -0.07165 -3.10414 D8 0.02934 -0.00110 -0.00631 -0.02094 -0.02730 0.00204 D9 0.17163 -0.00318 -0.05079 -0.05139 -0.10260 0.06902 D10 2.33487 0.00131 -0.04217 0.00103 -0.04185 2.29302 D11 -1.96055 -0.00317 -0.04750 -0.02750 -0.07579 -2.03634 D12 -3.03790 -0.00283 -0.03080 -0.02158 -0.05193 -3.08983 D13 -0.87466 0.00166 -0.02218 0.03084 0.00883 -0.86583 D14 1.11310 -0.00282 -0.02750 0.00232 -0.02511 1.08799 D15 3.11376 -0.00020 0.00665 -0.00491 0.00170 3.11547 D16 -0.04181 -0.00005 -0.00314 0.02948 0.02630 -0.01550 D17 0.05952 -0.00050 -0.01822 -0.02860 -0.04679 0.01273 D18 -3.09605 -0.00035 -0.02801 0.00579 -0.02219 -3.11824 D19 0.83435 0.00008 0.04052 -0.00162 0.03809 0.87243 D20 -3.10994 -0.00022 0.00320 -0.01251 -0.00901 -3.11895 D21 -1.18803 0.00175 0.00891 0.01769 0.02690 -1.16112 D22 -2.38431 0.00031 0.06248 0.01912 0.08081 -2.30350 D23 -0.04541 0.00001 0.02517 0.00823 0.03371 -0.01169 D24 1.87651 0.00198 0.03088 0.03842 0.06962 1.94613 D25 0.88755 -0.00173 0.02189 -0.02222 -0.00040 0.88715 D26 -2.37923 -0.00053 0.05347 0.01543 0.06950 -2.30973 D27 3.05640 0.00269 0.03384 0.02823 0.06204 3.11844 D28 -0.21037 0.00389 0.06542 0.06588 0.13193 -0.07844 D29 -1.05440 0.00162 0.02009 -0.00166 0.01784 -1.03656 D30 1.96201 0.00282 0.05167 0.03599 0.08773 2.04975 D31 -3.10969 0.00072 0.03118 0.00436 0.03520 -3.07449 D32 -1.12804 0.00182 0.01881 0.02416 0.04258 -1.08546 D33 1.07466 -0.00028 0.00854 -0.00043 0.00847 1.08313 D34 3.05630 0.00082 -0.00383 0.01936 0.01585 3.07216 D35 -1.06136 -0.00008 0.00387 0.00238 0.00581 -1.05555 D36 0.92028 0.00102 -0.00850 0.02217 0.01320 0.93348 D37 -0.87985 0.00022 -0.04882 0.01682 -0.03135 -0.91120 D38 2.40335 -0.00075 -0.07436 -0.03353 -0.10742 2.29593 D39 3.06890 0.00071 -0.01046 0.03025 0.01960 3.08850 D40 0.06891 -0.00026 -0.03600 -0.02010 -0.05648 0.01244 D41 1.13478 -0.00149 -0.02135 -0.00643 -0.02811 1.10667 D42 -1.86520 -0.00246 -0.04689 -0.05679 -0.10419 -1.96939 D43 1.00954 0.00010 0.00373 0.01449 0.01860 1.02814 D44 -1.07303 0.00105 0.01883 0.02524 0.04387 -1.02916 D45 3.10229 0.00032 0.00901 0.01550 0.02437 3.12667 D46 0.00711 0.00108 0.01549 -0.00096 0.01467 0.02179 D47 -2.99922 -0.00041 -0.02150 -0.04084 -0.06143 -3.06065 D48 2.99602 0.00226 0.04478 0.05294 0.09717 3.09320 D49 -0.01032 0.00077 0.00778 0.01306 0.02107 0.01076 D50 0.08484 -0.00113 -0.01081 -0.02759 -0.03887 0.04597 D51 2.03029 -0.00084 -0.04846 -0.00626 -0.05505 1.97524 Item Value Threshold Converged? Maximum Force 0.019588 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.164016 0.001800 NO RMS Displacement 0.044512 0.001200 NO Predicted change in Energy=-3.804365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.342627 -2.802694 -0.678660 2 6 0 -2.797596 -1.633814 -0.336566 3 6 0 -3.535249 -0.341745 -0.278707 4 6 0 -4.830644 -0.187287 -0.537716 5 1 0 -0.766904 -2.425081 -0.023638 6 1 0 -2.796990 -3.733351 -0.716156 7 6 0 -1.347770 -1.482822 0.062940 8 6 0 -2.644098 0.814724 0.166729 9 1 0 -5.345801 0.760743 -0.465078 10 6 0 -1.377550 0.827985 -0.646542 11 6 0 -0.715852 -0.347078 -0.680355 12 1 0 -3.167441 1.792053 0.243337 13 1 0 -1.040685 1.753380 -1.091975 14 1 0 0.247201 -0.505119 -1.154572 15 1 0 -4.380176 -2.921533 -0.956814 16 1 0 -5.484363 -0.996455 -0.834192 17 16 0 -1.468565 -0.906420 1.839311 18 8 0 -0.105248 -0.645185 2.278633 19 8 0 -2.285768 0.548484 1.538990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334305 0.000000 3 C 2.500667 1.488933 0.000000 4 C 3.012377 2.503235 1.330034 0.000000 5 H 2.684399 2.201757 3.474059 4.667546 0.000000 6 H 1.079467 2.133576 3.498483 4.091719 2.512449 7 C 2.504294 1.511422 2.490752 3.764254 1.110294 8 C 3.779992 2.504436 1.526429 2.506243 3.749191 9 H 4.093459 3.499109 2.127983 1.081399 5.595591 10 C 4.128485 2.858857 2.481781 3.600900 3.367987 11 C 3.595831 2.471343 2.847868 4.120364 2.179903 12 H 4.689613 3.494229 2.227309 2.700754 4.859843 13 H 5.121287 3.889789 3.357649 4.293854 4.321554 14 H 4.288614 3.348712 3.885970 5.125041 2.448198 15 H 1.080741 2.132485 2.798041 2.802618 3.764707 16 H 2.806015 2.805811 2.129848 1.081665 4.995236 17 S 3.667171 2.651389 3.012647 4.179831 2.503845 18 O 4.886824 3.881415 4.289169 5.520042 2.984338 19 O 4.155155 2.922687 2.378599 3.366075 3.686576 6 7 8 9 10 6 H 0.000000 7 C 2.787850 0.000000 8 C 4.635499 2.640067 0.000000 9 H 5.172655 4.614827 2.775120 0.000000 10 C 4.777598 2.417453 1.505234 3.972966 0.000000 11 C 3.974829 1.497238 2.405300 4.765505 1.348985 12 H 5.620316 3.750807 1.111274 2.512111 2.219239 13 H 5.773220 3.449802 2.244180 4.462325 1.080854 14 H 4.458788 2.232078 3.442010 5.775767 2.162193 15 H 1.795396 3.507887 4.270355 3.838410 4.813618 16 H 3.837513 4.260610 3.514159 1.800886 4.497744 17 S 4.035674 1.871450 2.672404 4.808596 3.032476 18 O 5.074545 2.674844 3.610711 6.080129 3.513635 19 O 4.866328 2.680441 1.443047 3.664034 2.383176 11 12 13 14 15 11 C 0.000000 12 H 3.382215 0.000000 13 H 2.164918 2.511503 0.000000 14 H 1.085049 4.346370 2.600651 0.000000 15 H 4.486817 5.012881 5.746763 5.224059 0.000000 16 H 4.814982 3.782191 5.232047 5.761500 2.222653 17 S 2.688523 3.565819 3.981213 3.473936 4.511815 18 O 3.036003 4.411302 4.241362 3.454090 5.824507 19 O 2.862194 2.000632 3.150235 3.844644 4.759895 16 17 18 19 16 H 0.000000 17 S 4.825179 0.000000 18 O 6.224785 1.455981 0.000000 19 O 4.271983 1.695511 2.593566 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 1.866780 -2.007589 0.038532 2 6 0 1.087604 -0.932212 0.168226 3 6 0 1.499548 0.456683 -0.175567 4 6 0 2.682924 0.803187 -0.674111 5 1 0 -0.648346 -2.018817 0.976621 6 1 0 1.556031 -3.010123 0.290742 7 6 0 -0.338163 -0.999195 0.665314 8 6 0 0.381325 1.468216 0.061845 9 1 0 2.946805 1.818514 -0.936600 10 6 0 -0.190243 1.285219 1.442262 11 6 0 -0.568098 0.023595 1.734309 12 1 0 0.646083 2.513766 -0.205844 13 1 0 -0.323526 2.146428 2.081636 14 1 0 -1.064232 -0.280855 2.650001 15 1 0 2.884017 -1.970266 -0.324559 16 1 0 3.481299 0.100077 -0.869647 17 16 0 -1.317539 -0.400177 -0.812632 18 8 0 -2.708759 -0.344883 -0.386801 19 8 0 -0.657186 1.159470 -0.891336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6332795 0.9852241 0.8756498 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2261741805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.015560 -0.002953 -0.003437 Ang= -1.86 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) = -0.333727472885E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9990 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 0.000356034 -0.001536812 -0.000262770 2 6 0.001277145 0.003288800 0.001862923 3 6 0.003826809 -0.003518723 0.000516482 4 6 -0.004134817 0.000957729 -0.000786549 5 1 -0.001528643 0.002193930 0.001807482 6 1 0.000599058 -0.000030887 0.000062510 7 6 -0.001825652 -0.001346384 -0.007263300 8 6 -0.000772780 0.004532682 -0.000438818 9 1 0.000073437 0.000421076 -0.000286686 10 6 0.004633658 -0.006608909 -0.000278849 11 6 -0.002857599 0.005291296 0.002141378 12 1 0.000344903 -0.000379041 -0.001711180 13 1 -0.000762249 -0.000879046 -0.000298126 14 1 -0.001347447 -0.000382279 -0.000211440 15 1 -0.000135577 0.000429310 -0.000093675 16 1 0.000037343 -0.000170930 -0.000400115 17 16 0.003215725 -0.001521489 0.001773088 18 8 0.001210462 0.000080230 0.001079832 19 8 -0.002209808 -0.000820552 0.002787813 ------------------------------------------------------------------- Cartesian Forces: Max 0.007263300 RMS 0.002292114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006587821 RMS 0.001211663 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.56D-03 DEPred=-3.80D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 4.0363D+00 1.2162D+00 Trust test= 9.37D-01 RLast= 4.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01498 0.01716 0.01798 0.01799 0.01809 Eigenvalues --- 0.01822 0.01949 0.02071 0.02112 0.02780 Eigenvalues --- 0.03944 0.05239 0.05998 0.06145 0.08377 Eigenvalues --- 0.08779 0.10251 0.12528 0.13466 0.14424 Eigenvalues --- 0.15255 0.15927 0.15958 0.15998 0.16001 Eigenvalues --- 0.16008 0.16266 0.19249 0.21184 0.24972 Eigenvalues --- 0.25333 0.30801 0.33682 0.33724 0.33804 Eigenvalues --- 0.34016 0.36244 0.37228 0.37229 0.37231 Eigenvalues --- 0.37344 0.38193 0.40680 0.41875 0.42655 Eigenvalues --- 0.42896 0.49617 0.52226 0.63813 0.73407 Eigenvalues --- 0.87343 RFO step: Lambda=-7.77133787D-04 EMin= 1.49790103D-02 Quartic linear search produced a step of 0.01618. Iteration 1 RMS(Cart)= 0.02033609 RMS(Int)= 0.00024168 Iteration 2 RMS(Cart)= 0.00034687 RMS(Int)= 0.00005866 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52147 0.00074 -0.00017 0.00104 0.00087 2.52234 R2 2.03990 0.00033 -0.00005 0.00086 0.00082 2.04071 R3 2.04230 0.00011 -0.00006 0.00022 0.00015 2.04246 R4 2.81368 -0.00155 0.00020 -0.00179 -0.00163 2.81205 R5 2.85617 -0.00272 0.00028 -0.00583 -0.00556 2.85061 R6 2.51340 0.00435 -0.00030 0.00877 0.00847 2.52187 R7 2.88453 0.00105 0.00047 0.00611 0.00658 2.89112 R8 2.04355 0.00031 -0.00007 0.00074 0.00068 2.04422 R9 2.04405 0.00021 -0.00005 0.00053 0.00048 2.04453 R10 2.09815 -0.00280 -0.00002 -0.00866 -0.00868 2.08947 R11 2.82937 -0.00180 0.00041 -0.00329 -0.00288 2.82649 R12 3.53653 0.00205 0.00024 0.00704 0.00730 3.54382 R13 2.84448 0.00063 0.00048 0.00443 0.00494 2.84941 R14 2.10000 -0.00061 0.00018 -0.00112 -0.00094 2.09906 R15 2.72696 0.00339 -0.00178 0.00304 0.00123 2.72820 R16 2.54921 -0.00659 0.00015 -0.01725 -0.01707 2.53214 R17 2.04252 -0.00087 -0.00002 -0.00274 -0.00276 2.03976 R18 2.05044 -0.00105 0.00005 -0.00301 -0.00296 2.04748 R19 2.75141 0.00147 0.00021 0.00242 0.00264 2.75404 R20 3.20405 0.00202 -0.00049 0.00589 0.00540 3.20945 A1 2.16240 -0.00039 -0.00008 -0.00250 -0.00260 2.15980 A2 2.15852 -0.00024 0.00002 -0.00115 -0.00114 2.15738 A3 1.96224 0.00063 0.00007 0.00359 0.00365 1.96589 A4 2.17461 0.00119 -0.00029 0.00498 0.00458 2.17920 A5 2.14971 -0.00197 0.00020 -0.00675 -0.00666 2.14305 A6 1.95872 0.00078 0.00012 0.00217 0.00218 1.96091 A7 2.18429 0.00121 -0.00003 0.00460 0.00449 2.18878 A8 1.96012 -0.00081 0.00001 -0.00196 -0.00201 1.95811 A9 2.13821 -0.00037 0.00006 -0.00200 -0.00202 2.13619 A10 2.15640 -0.00015 -0.00007 -0.00088 -0.00109 2.15531 A11 2.15931 -0.00004 -0.00001 0.00000 -0.00015 2.15916 A12 1.96744 0.00020 0.00009 0.00114 0.00109 1.96853 A13 1.97844 -0.00012 0.00062 0.00470 0.00529 1.98374 A14 1.92774 -0.00044 -0.00030 0.00082 0.00052 1.92826 A15 1.79235 0.00135 0.00004 0.00576 0.00581 1.79816 A16 1.96518 0.00061 0.00056 0.00555 0.00605 1.97123 A17 1.94891 -0.00163 -0.00065 -0.01466 -0.01528 1.93363 A18 1.83882 0.00028 -0.00039 -0.00310 -0.00352 1.83531 A19 1.91798 -0.00143 -0.00055 -0.01065 -0.01121 1.90676 A20 1.99488 0.00005 -0.00016 -0.00291 -0.00324 1.99164 A21 1.85739 0.00042 0.00013 -0.00002 0.00013 1.85753 A22 2.01060 0.00048 -0.00005 -0.00579 -0.00600 2.00459 A23 1.88229 -0.00007 0.00033 0.00495 0.00523 1.88752 A24 1.78610 0.00075 0.00048 0.01786 0.01838 1.80448 A25 2.00270 0.00078 0.00001 0.00462 0.00458 2.00728 A26 2.08570 -0.00047 0.00015 -0.00225 -0.00226 2.08344 A27 2.19269 -0.00027 -0.00003 -0.00079 -0.00099 2.19171 A28 2.02783 0.00112 0.00011 0.00149 0.00156 2.02939 A29 2.07269 -0.00085 0.00012 -0.00220 -0.00220 2.07049 A30 2.18120 -0.00023 -0.00012 0.00182 0.00157 2.18277 A31 1.85587 0.00149 -0.00031 0.00841 0.00812 1.86399 A32 1.69841 -0.00125 0.00007 -0.00437 -0.00437 1.69404 A33 1.92921 0.00053 0.00016 0.00790 0.00808 1.93730 A34 2.03358 -0.00057 0.00056 0.00244 0.00284 2.03642 D1 -3.14078 -0.00044 -0.00026 -0.01687 -0.01712 3.12529 D2 -0.01860 0.00031 0.00068 0.01075 0.01143 -0.00717 D3 0.00920 -0.00026 -0.00054 -0.00752 -0.00805 0.00115 D4 3.13139 0.00049 0.00040 0.02010 0.02049 -3.13131 D5 0.01990 -0.00038 -0.00030 -0.01478 -0.01503 0.00488 D6 3.12608 0.00017 0.00042 0.00494 0.00545 3.13153 D7 -3.10414 -0.00103 -0.00116 -0.03966 -0.04088 3.13817 D8 0.00204 -0.00048 -0.00044 -0.01994 -0.02040 -0.01836 D9 0.06902 -0.00057 -0.00166 -0.02407 -0.02568 0.04334 D10 2.29302 -0.00021 -0.00068 -0.01213 -0.01275 2.28027 D11 -2.03634 0.00060 -0.00123 -0.01248 -0.01368 -2.05002 D12 -3.08983 0.00011 -0.00084 0.00054 -0.00032 -3.09015 D13 -0.86583 0.00047 0.00014 0.01248 0.01261 -0.85322 D14 1.08799 0.00128 -0.00041 0.01212 0.01168 1.09968 D15 3.11547 0.00061 0.00003 0.02690 0.02695 -3.14077 D16 -0.01550 -0.00001 0.00043 -0.00654 -0.00610 -0.02160 D17 0.01273 0.00002 -0.00076 0.00525 0.00447 0.01720 D18 -3.11824 -0.00060 -0.00036 -0.02820 -0.02857 3.13637 D19 0.87243 -0.00049 0.00062 0.01235 0.01297 0.88541 D20 -3.11895 -0.00109 -0.00015 -0.00812 -0.00822 -3.12717 D21 -1.16112 0.00009 0.00044 0.01195 0.01243 -1.14870 D22 -2.30350 0.00008 0.00131 0.03163 0.03289 -2.27061 D23 -0.01169 -0.00052 0.00055 0.01115 0.01169 0.00000 D24 1.94613 0.00066 0.00113 0.03122 0.03235 1.97848 D25 0.88715 0.00022 -0.00001 0.00085 0.00088 0.88803 D26 -2.30973 0.00086 0.00112 0.02174 0.02285 -2.28688 D27 3.11844 0.00018 0.00100 0.01225 0.01333 3.13177 D28 -0.07844 0.00082 0.00213 0.03314 0.03530 -0.04314 D29 -1.03656 -0.00128 0.00029 -0.00459 -0.00427 -1.04083 D30 2.04975 -0.00064 0.00142 0.01629 0.01770 2.06744 D31 -3.07449 -0.00024 0.00057 0.00438 0.00494 -3.06955 D32 -1.08546 0.00025 0.00069 0.01352 0.01419 -1.07127 D33 1.08313 -0.00009 0.00014 0.00278 0.00296 1.08609 D34 3.07216 0.00041 0.00026 0.01191 0.01222 3.08437 D35 -1.05555 -0.00007 0.00009 0.00648 0.00656 -1.04899 D36 0.93348 0.00043 0.00021 0.01562 0.01581 0.94929 D37 -0.91120 0.00010 -0.00051 -0.00259 -0.00311 -0.91430 D38 2.29593 -0.00044 -0.00174 -0.02726 -0.02898 2.26695 D39 3.08850 0.00095 0.00032 0.01660 0.01683 3.10533 D40 0.01244 0.00040 -0.00091 -0.00807 -0.00904 0.00340 D41 1.10667 -0.00020 -0.00045 -0.00551 -0.00602 1.10065 D42 -1.96939 -0.00074 -0.00169 -0.03018 -0.03189 -2.00127 D43 1.02814 0.00044 0.00030 0.01663 0.01693 1.04507 D44 -1.02916 0.00193 0.00071 0.02655 0.02729 -1.00187 D45 3.12667 0.00103 0.00039 0.02172 0.02207 -3.13445 D46 0.02179 0.00009 0.00024 -0.00161 -0.00138 0.02041 D47 -3.06065 -0.00057 -0.00099 -0.02382 -0.02480 -3.08546 D48 3.09320 0.00066 0.00157 0.02477 0.02631 3.11950 D49 0.01076 0.00000 0.00034 0.00256 0.00288 0.01364 D50 0.04597 -0.00099 -0.00063 -0.02481 -0.02544 0.02053 D51 1.97524 0.00024 -0.00089 -0.01529 -0.01619 1.95904 Item Value Threshold Converged? Maximum Force 0.006588 0.000450 NO RMS Force 0.001212 0.000300 NO Maximum Displacement 0.087059 0.001800 NO RMS Displacement 0.020351 0.001200 NO Predicted change in Energy=-3.978840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338803 -2.805495 -0.668847 2 6 0 -2.802425 -1.635122 -0.316543 3 6 0 -3.539432 -0.343491 -0.263008 4 6 0 -4.831561 -0.177963 -0.552737 5 1 0 -0.770430 -2.421105 -0.016556 6 1 0 -2.783154 -3.730298 -0.715468 7 6 0 -1.351021 -1.483693 0.065557 8 6 0 -2.646686 0.812813 0.191523 9 1 0 -5.336589 0.777425 -0.503980 10 6 0 -1.385573 0.821768 -0.634982 11 6 0 -0.729527 -0.345728 -0.680058 12 1 0 -3.169087 1.790902 0.256782 13 1 0 -1.064196 1.741057 -1.100506 14 1 0 0.216401 -0.509172 -1.182490 15 1 0 -4.374234 -2.927479 -0.953769 16 1 0 -5.480900 -0.978982 -0.880261 17 16 0 -1.440955 -0.910525 1.848864 18 8 0 -0.073291 -0.641245 2.274220 19 8 0 -2.284663 0.535118 1.561229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334763 0.000000 3 C 2.503282 1.488071 0.000000 4 C 3.024191 2.509281 1.334518 0.000000 5 H 2.677645 2.199265 3.470532 4.670328 0.000000 6 H 1.079899 2.132904 3.499591 4.103844 2.500705 7 C 2.497556 1.508478 2.489409 3.768471 1.105699 8 C 3.783043 2.504949 1.529912 2.511819 3.744577 9 H 4.105562 3.503926 2.131734 1.081756 5.596247 10 C 4.119866 2.853976 2.476954 3.589020 3.358135 11 C 3.585931 2.468114 2.840687 4.107437 2.179242 12 H 4.691744 3.492962 2.227773 2.701032 4.854820 13 H 5.102087 3.877450 3.342683 4.263300 4.311013 14 H 4.263380 3.336306 3.870295 5.097863 2.447187 15 H 1.080823 2.132329 2.801971 2.815992 3.757950 16 H 2.823016 2.814698 2.134046 1.081918 5.001423 17 S 3.678533 2.658501 3.030699 4.219069 2.492237 18 O 4.899918 3.892045 4.305847 5.554048 2.983547 19 O 4.152607 2.916170 2.382066 3.385857 3.677167 6 7 8 9 10 6 H 0.000000 7 C 2.776372 0.000000 8 C 4.634772 2.639802 0.000000 9 H 5.185009 4.617551 2.778588 0.000000 10 C 4.762459 2.409792 1.507845 3.953436 0.000000 11 C 3.959035 1.495715 2.403616 4.745260 1.339953 12 H 5.619419 3.750321 1.110775 2.510769 2.217067 13 H 5.747938 3.441073 2.243936 4.420154 1.079392 14 H 4.426183 2.228032 3.439888 5.740332 2.153483 15 H 1.798010 3.501908 4.276202 3.854186 4.805266 16 H 3.856777 4.266756 3.520230 1.802048 4.480466 17 S 4.040844 1.875311 2.677771 4.853969 3.028761 18 O 5.081717 2.687099 3.615837 6.118278 3.510832 19 O 4.860619 2.680357 1.443700 3.692974 2.390371 11 12 13 14 15 11 C 0.000000 12 H 3.375546 0.000000 13 H 2.154867 2.505051 0.000000 14 H 1.083481 4.338592 2.590402 0.000000 15 H 4.474846 5.018061 5.724780 5.193694 0.000000 16 H 4.797566 3.782804 5.191762 5.724623 2.242042 17 S 2.687112 3.580345 3.983919 3.478077 4.530671 18 O 3.040680 4.423726 4.248062 3.471341 5.843363 19 O 2.866654 2.015139 3.166806 3.856664 4.762468 16 17 18 19 16 H 0.000000 17 S 4.875856 0.000000 18 O 6.269534 1.457376 0.000000 19 O 4.297593 1.698369 2.604295 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 1.852573 -2.021612 0.019948 2 6 0 1.082318 -0.938625 0.144206 3 6 0 1.505193 0.448622 -0.189078 4 6 0 2.703408 0.799569 -0.660307 5 1 0 -0.653662 -2.012617 0.962546 6 1 0 1.531755 -3.019141 0.281085 7 6 0 -0.334176 -0.998402 0.659450 8 6 0 0.388177 1.466377 0.049840 9 1 0 2.978320 1.819870 -0.891837 10 6 0 -0.169072 1.276185 1.437968 11 6 0 -0.544945 0.023813 1.730811 12 1 0 0.665259 2.511943 -0.202819 13 1 0 -0.270115 2.130756 2.089571 14 1 0 -1.010497 -0.285384 2.659030 15 1 0 2.871705 -1.992947 -0.338835 16 1 0 3.509572 0.098923 -0.832760 17 16 0 -1.341394 -0.392132 -0.801624 18 8 0 -2.727721 -0.322327 -0.357588 19 8 0 -0.654890 1.158218 -0.899539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6414256 0.9800953 0.8696972 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0527993287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001435 -0.003142 0.003281 Ang= -0.55 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) = -0.337795697003E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9990 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 -0.000070046 -0.000966658 -0.000519558 2 6 0.000085452 0.002782490 0.000212131 3 6 -0.001295878 -0.001480903 0.000074724 4 6 0.002198984 0.000368773 -0.001547622 5 1 -0.000419000 0.000188648 0.000667287 6 1 0.000181339 -0.000008093 0.000281966 7 6 -0.000647872 -0.000212817 -0.002303793 8 6 -0.000809886 0.001871371 -0.000990355 9 1 0.000179634 -0.000123031 0.000608371 10 6 -0.001883038 0.002520342 -0.000086724 11 6 0.001760817 -0.003680543 0.000390742 12 1 0.000677608 -0.000828103 -0.000001651 13 1 -0.000264373 0.000597965 0.000036696 14 1 0.000207246 -0.000500992 -0.000154182 15 1 -0.000114885 0.000199142 0.000350554 16 1 0.000229140 -0.000137539 0.000667300 17 16 0.002521243 -0.000293059 0.001289768 18 8 -0.000678998 -0.000078445 -0.000380828 19 8 -0.001857487 -0.000218547 0.001405174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003680543 RMS 0.001153376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003705942 RMS 0.000608512 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -4.07D-04 DEPred=-3.98D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 4.0363D+00 4.2039D-01 Trust test= 1.02D+00 RLast= 1.40D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01175 0.01713 0.01799 0.01799 0.01808 Eigenvalues --- 0.01869 0.02019 0.02094 0.02218 0.02781 Eigenvalues --- 0.03618 0.05304 0.05950 0.06199 0.08356 Eigenvalues --- 0.08734 0.10193 0.12566 0.13445 0.14260 Eigenvalues --- 0.15161 0.15905 0.15980 0.16000 0.16002 Eigenvalues --- 0.16017 0.16244 0.19301 0.21164 0.24929 Eigenvalues --- 0.25008 0.31010 0.33556 0.33705 0.33764 Eigenvalues --- 0.34004 0.35299 0.37224 0.37229 0.37230 Eigenvalues --- 0.37246 0.38669 0.40889 0.41873 0.42643 Eigenvalues --- 0.43994 0.51672 0.60210 0.63792 0.73720 Eigenvalues --- 0.87806 RFO step: Lambda=-2.37752673D-04 EMin= 1.17493615D-02 Quartic linear search produced a step of 0.04424. Iteration 1 RMS(Cart)= 0.01216298 RMS(Int)= 0.00009788 Iteration 2 RMS(Cart)= 0.00011066 RMS(Int)= 0.00005208 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52234 0.00065 0.00004 0.00208 0.00212 2.52446 R2 2.04071 0.00009 0.00004 0.00040 0.00043 2.04114 R3 2.04246 0.00000 0.00001 -0.00003 -0.00002 2.04244 R4 2.81205 -0.00121 -0.00007 -0.00309 -0.00318 2.80887 R5 2.85061 -0.00080 -0.00025 -0.00248 -0.00273 2.84788 R6 2.52187 -0.00245 0.00037 -0.00340 -0.00303 2.51885 R7 2.89112 -0.00015 0.00029 0.00254 0.00283 2.89394 R8 2.04422 -0.00017 0.00003 -0.00028 -0.00025 2.04397 R9 2.04453 -0.00024 0.00002 -0.00049 -0.00047 2.04405 R10 2.08947 -0.00043 -0.00038 -0.00290 -0.00329 2.08618 R11 2.82649 -0.00087 -0.00013 -0.00133 -0.00145 2.82504 R12 3.54382 0.00087 0.00032 0.00477 0.00510 3.54893 R13 2.84941 -0.00015 0.00022 0.00277 0.00299 2.85240 R14 2.09906 -0.00105 -0.00004 -0.00306 -0.00311 2.09596 R15 2.72820 0.00138 0.00005 0.00013 0.00018 2.72838 R16 2.53214 0.00371 -0.00076 0.00389 0.00314 2.53529 R17 2.03976 0.00041 -0.00012 0.00036 0.00024 2.03999 R18 2.04748 0.00033 -0.00013 0.00026 0.00013 2.04761 R19 2.75404 -0.00076 0.00012 -0.00007 0.00004 2.75409 R20 3.20945 0.00114 0.00024 0.00280 0.00304 3.21250 A1 2.15980 -0.00013 -0.00011 -0.00128 -0.00147 2.15833 A2 2.15738 -0.00020 -0.00005 -0.00123 -0.00135 2.15602 A3 1.96589 0.00034 0.00016 0.00283 0.00292 1.96881 A4 2.17920 0.00012 0.00020 0.00122 0.00144 2.18064 A5 2.14305 -0.00072 -0.00029 -0.00320 -0.00347 2.13958 A6 1.96091 0.00061 0.00010 0.00195 0.00198 1.96289 A7 2.18878 0.00006 0.00020 0.00170 0.00191 2.19070 A8 1.95811 0.00047 -0.00009 0.00026 0.00011 1.95822 A9 2.13619 -0.00053 -0.00009 -0.00187 -0.00195 2.13424 A10 2.15531 -0.00016 -0.00005 -0.00096 -0.00127 2.15403 A11 2.15916 -0.00022 -0.00001 -0.00101 -0.00128 2.15788 A12 1.96853 0.00040 0.00005 0.00276 0.00254 1.97107 A13 1.98374 0.00025 0.00023 0.00442 0.00465 1.98839 A14 1.92826 -0.00004 0.00002 -0.00038 -0.00037 1.92789 A15 1.79816 -0.00009 0.00026 0.00316 0.00341 1.80157 A16 1.97123 -0.00006 0.00027 0.00413 0.00437 1.97560 A17 1.93363 -0.00041 -0.00068 -0.01066 -0.01131 1.92232 A18 1.83531 0.00034 -0.00016 -0.00155 -0.00172 1.83358 A19 1.90676 -0.00044 -0.00050 -0.00786 -0.00835 1.89842 A20 1.99164 0.00040 -0.00014 0.00081 0.00063 1.99228 A21 1.85753 -0.00030 0.00001 -0.00042 -0.00042 1.85711 A22 2.00459 -0.00008 -0.00027 -0.00208 -0.00238 2.00221 A23 1.88752 0.00048 0.00023 0.00658 0.00679 1.89431 A24 1.80448 -0.00003 0.00081 0.00445 0.00529 1.80978 A25 2.00728 -0.00033 0.00020 0.00096 0.00112 2.00840 A26 2.08344 -0.00035 -0.00010 -0.00329 -0.00341 2.08003 A27 2.19171 0.00068 -0.00004 0.00275 0.00268 2.19439 A28 2.02939 -0.00044 0.00007 -0.00141 -0.00135 2.02804 A29 2.07049 -0.00022 -0.00010 -0.00170 -0.00181 2.06868 A30 2.18277 0.00066 0.00007 0.00333 0.00339 2.18616 A31 1.86399 0.00008 0.00036 0.00119 0.00156 1.86556 A32 1.69404 0.00013 -0.00019 -0.00092 -0.00121 1.69283 A33 1.93730 0.00045 0.00036 0.00563 0.00601 1.94330 A34 2.03642 -0.00033 0.00013 0.00105 0.00106 2.03747 D1 3.12529 0.00028 -0.00076 0.00861 0.00786 3.13314 D2 -0.00717 0.00011 0.00051 0.01303 0.01354 0.00636 D3 0.00115 -0.00019 -0.00036 -0.01564 -0.01599 -0.01483 D4 -3.13131 -0.00036 0.00091 -0.01121 -0.01031 3.14157 D5 0.00488 -0.00033 -0.00066 -0.02009 -0.02076 -0.01588 D6 3.13153 -0.00045 0.00024 -0.01343 -0.01318 3.11835 D7 3.13817 -0.00018 -0.00181 -0.02413 -0.02596 3.11221 D8 -0.01836 -0.00029 -0.00090 -0.01747 -0.01839 -0.03675 D9 0.04334 -0.00015 -0.00114 -0.00459 -0.00573 0.03761 D10 2.28027 -0.00006 -0.00056 0.00434 0.00378 2.28406 D11 -2.05002 0.00027 -0.00061 0.00398 0.00336 -2.04666 D12 -3.09015 -0.00030 -0.00001 -0.00067 -0.00069 -3.09085 D13 -0.85322 -0.00021 0.00056 0.00827 0.00882 -0.84440 D14 1.09968 0.00012 0.00052 0.00791 0.00839 1.10807 D15 -3.14077 -0.00053 0.00119 -0.01996 -0.01877 3.12365 D16 -0.02160 0.00046 -0.00027 0.02698 0.02670 0.00510 D17 0.01720 -0.00042 0.00020 -0.02728 -0.02708 -0.00988 D18 3.13637 0.00057 -0.00126 0.01965 0.01839 -3.12843 D19 0.88541 0.00035 0.00057 0.01375 0.01432 0.89972 D20 -3.12717 0.00019 -0.00036 0.00465 0.00431 -3.12286 D21 -1.14870 0.00017 0.00055 0.01021 0.01079 -1.13791 D22 -2.27061 0.00025 0.00146 0.02021 0.02165 -2.24896 D23 0.00000 0.00009 0.00052 0.01112 0.01164 0.01164 D24 1.97848 0.00007 0.00143 0.01667 0.01812 1.99659 D25 0.88803 -0.00014 0.00004 0.00338 0.00342 0.89145 D26 -2.28688 -0.00003 0.00101 0.01046 0.01146 -2.27543 D27 3.13177 0.00011 0.00059 0.01242 0.01304 -3.13838 D28 -0.04314 0.00023 0.00156 0.01950 0.02107 -0.02207 D29 -1.04083 -0.00020 -0.00019 0.00069 0.00052 -1.04031 D30 2.06744 -0.00008 0.00078 0.00777 0.00856 2.07600 D31 -3.06955 0.00020 0.00022 0.00821 0.00844 -3.06111 D32 -1.07127 0.00075 0.00063 0.01425 0.01489 -1.05638 D33 1.08609 0.00016 0.00013 0.00654 0.00669 1.09278 D34 3.08437 0.00072 0.00054 0.01258 0.01314 3.09751 D35 -1.04899 0.00025 0.00029 0.00849 0.00877 -1.04022 D36 0.94929 0.00081 0.00070 0.01453 0.01522 0.96450 D37 -0.91430 0.00028 -0.00014 -0.00104 -0.00116 -0.91547 D38 2.26695 0.00018 -0.00128 -0.01212 -0.01335 2.25360 D39 3.10533 0.00018 0.00074 0.00659 0.00729 3.11262 D40 0.00340 0.00008 -0.00040 -0.00449 -0.00490 -0.00150 D41 1.10065 -0.00005 -0.00027 -0.00211 -0.00243 1.09822 D42 -2.00127 -0.00015 -0.00141 -0.01319 -0.01462 -2.01590 D43 1.04507 -0.00007 0.00075 0.01472 0.01545 1.06052 D44 -1.00187 0.00036 0.00121 0.02079 0.02201 -0.97985 D45 -3.13445 0.00023 0.00098 0.01760 0.01855 -3.11589 D46 0.02041 -0.00001 -0.00006 -0.00480 -0.00486 0.01555 D47 -3.08546 -0.00011 -0.00110 -0.01228 -0.01338 -3.09884 D48 3.11950 0.00007 0.00116 0.00691 0.00809 3.12760 D49 0.01364 -0.00003 0.00013 -0.00057 -0.00043 0.01321 D50 0.02053 -0.00061 -0.00113 -0.02242 -0.02354 -0.00301 D51 1.95904 -0.00033 -0.00072 -0.01995 -0.02067 1.93837 Item Value Threshold Converged? Maximum Force 0.003706 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.049911 0.001800 NO RMS Displacement 0.012163 0.001200 NO Predicted change in Energy=-1.209204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.339158 -2.806809 -0.664051 2 6 0 -2.803517 -1.633994 -0.314502 3 6 0 -3.538586 -0.342989 -0.266220 4 6 0 -4.822771 -0.170914 -0.579149 5 1 0 -0.770870 -2.420114 -0.015002 6 1 0 -2.783211 -3.732206 -0.699239 7 6 0 -1.351878 -1.484557 0.061739 8 6 0 -2.649554 0.811746 0.204330 9 1 0 -5.328529 0.783113 -0.516332 10 6 0 -1.389401 0.824259 -0.626470 11 6 0 -0.733780 -0.344906 -0.682580 12 1 0 -3.171263 1.788288 0.270342 13 1 0 -1.076638 1.745472 -1.094342 14 1 0 0.204586 -0.511710 -1.198064 15 1 0 -4.377622 -2.931366 -0.936509 16 1 0 -5.473331 -0.972382 -0.902296 17 16 0 -1.427954 -0.915427 1.849819 18 8 0 -0.058634 -0.637716 2.264369 19 8 0 -2.294014 0.520997 1.573126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335886 0.000000 3 C 2.503687 1.486389 0.000000 4 C 3.025931 2.507594 1.332916 0.000000 5 H 2.677106 2.199850 3.469555 4.668518 0.000000 6 H 1.080127 2.133291 3.499270 4.105731 2.497855 7 C 2.494875 1.507031 2.488458 3.766097 1.103960 8 C 3.784651 2.504902 1.531407 2.510445 3.744660 9 H 4.106940 3.501261 2.129450 1.081622 5.593233 10 C 4.121604 2.853078 2.472093 3.575002 3.358933 11 C 3.584592 2.465976 2.835541 4.093998 2.180258 12 H 4.692142 3.491317 2.228266 2.699553 4.853243 13 H 5.101706 3.874410 3.332963 4.239277 4.313998 14 H 4.255675 3.329999 3.861106 5.076763 2.448093 15 H 1.080813 2.132575 2.802314 2.818858 3.757555 16 H 2.824284 2.812675 2.131659 1.081667 4.999636 17 S 3.680974 2.663231 3.043037 4.240161 2.484634 18 O 4.903309 3.895835 4.312865 5.567809 2.979892 19 O 4.143860 2.909762 2.382986 3.391996 3.673181 6 7 8 9 10 6 H 0.000000 7 C 2.771232 0.000000 8 C 4.634847 2.641458 0.000000 9 H 5.186541 4.614135 2.774361 0.000000 10 C 4.765436 2.409496 1.509427 3.940882 0.000000 11 C 3.959071 1.494945 2.407207 4.734108 1.341617 12 H 5.618410 3.750359 1.109132 2.506596 2.215549 13 H 5.750952 3.441710 2.243314 4.397591 1.079518 14 H 4.421239 2.226234 3.444468 5.723346 2.156926 15 H 1.799941 3.499269 4.277689 3.857218 4.809398 16 H 3.859353 4.263574 3.518729 1.803247 4.470177 17 S 4.033443 1.878012 2.680124 4.868078 3.026549 18 O 5.077614 2.690948 3.613525 6.125589 3.502179 19 O 4.846926 2.682192 1.443795 3.693618 2.397605 11 12 13 14 15 11 C 0.000000 12 H 3.376374 0.000000 13 H 2.157957 2.500330 0.000000 14 H 1.083549 4.340803 2.597530 0.000000 15 H 4.475694 5.018658 5.726624 5.188428 0.000000 16 H 4.785953 3.780992 5.172478 5.704248 2.244854 17 S 2.687084 3.583846 3.983954 3.481059 4.530803 18 O 3.037445 4.421550 4.242270 3.474710 5.844665 19 O 2.876166 2.018128 3.177535 3.871561 4.749579 16 17 18 19 16 H 0.000000 17 S 4.893103 0.000000 18 O 6.281617 1.457399 0.000000 19 O 4.297203 1.699980 2.611007 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 1.844203 -2.028440 0.012598 2 6 0 1.080271 -0.939913 0.139512 3 6 0 1.509495 0.444493 -0.189939 4 6 0 2.714367 0.795441 -0.639143 5 1 0 -0.658802 -2.006892 0.962020 6 1 0 1.513224 -3.025000 0.265571 7 6 0 -0.332249 -0.995971 0.661802 8 6 0 0.390883 1.465977 0.034752 9 1 0 2.985596 1.813517 -0.883812 10 6 0 -0.162041 1.282373 1.427208 11 6 0 -0.535490 0.029876 1.730067 12 1 0 0.670804 2.508688 -0.219356 13 1 0 -0.250579 2.140830 2.075722 14 1 0 -0.986788 -0.279396 2.665353 15 1 0 2.858504 -2.005857 -0.360014 16 1 0 3.516069 0.091365 -0.816782 17 16 0 -1.352993 -0.392581 -0.794540 18 8 0 -2.734433 -0.309193 -0.337722 19 8 0 -0.647662 1.149321 -0.916929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6460802 0.9785839 0.8672920 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0089050572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001339 -0.001122 0.001722 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) = -0.338980789359E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9990 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 -0.000183157 -0.000167951 0.001453516 2 6 -0.000114995 0.000637010 -0.000937295 3 6 0.000552831 -0.000395104 0.000365882 4 6 -0.000454412 -0.000116029 0.001250669 5 1 -0.000107804 -0.000568499 -0.000149884 6 1 0.000084988 0.000189227 -0.000281849 7 6 -0.000002964 0.000764216 -0.000234421 8 6 0.000322494 0.000241081 -0.001864881 9 1 0.000187468 0.000107479 -0.000550314 10 6 -0.001406550 0.000907973 0.000179112 11 6 0.000655472 -0.001656046 0.000026051 12 1 0.000389826 -0.000396871 0.000507708 13 1 0.000092703 0.000339294 0.000259107 14 1 0.000231338 -0.000022477 0.000075349 15 1 0.000115256 0.000178302 -0.000235652 16 1 0.000214588 0.000084828 -0.000543321 17 16 0.001466723 0.000323263 0.000748267 18 8 -0.001054910 0.000001367 -0.000750150 19 8 -0.000988893 -0.000451063 0.000682105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001864881 RMS 0.000653899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430220 RMS 0.000299134 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.19D-04 DEPred=-1.21D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 4.0363D+00 3.1260D-01 Trust test= 9.80D-01 RLast= 1.04D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00778 0.01727 0.01799 0.01801 0.01810 Eigenvalues --- 0.01869 0.02084 0.02136 0.02786 0.03174 Eigenvalues --- 0.03311 0.05622 0.05872 0.06354 0.08353 Eigenvalues --- 0.08722 0.10235 0.12749 0.13369 0.14310 Eigenvalues --- 0.15181 0.15842 0.15990 0.16000 0.16008 Eigenvalues --- 0.16022 0.16200 0.19337 0.21179 0.24718 Eigenvalues --- 0.25006 0.29899 0.33568 0.33707 0.33761 Eigenvalues --- 0.34279 0.35754 0.37187 0.37229 0.37230 Eigenvalues --- 0.37257 0.38566 0.41454 0.42105 0.42720 Eigenvalues --- 0.43879 0.51425 0.60090 0.63308 0.73742 Eigenvalues --- 0.88449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.64269041D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99058 0.00942 Iteration 1 RMS(Cart)= 0.01606539 RMS(Int)= 0.00012739 Iteration 2 RMS(Cart)= 0.00016696 RMS(Int)= 0.00003096 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52446 -0.00043 -0.00002 0.00008 0.00006 2.52452 R2 2.04114 -0.00011 0.00000 -0.00003 -0.00003 2.04111 R3 2.04244 -0.00007 0.00000 -0.00023 -0.00023 2.04222 R4 2.80887 -0.00051 0.00003 -0.00286 -0.00284 2.80603 R5 2.84788 -0.00015 0.00003 -0.00112 -0.00109 2.84678 R6 2.51885 0.00002 0.00003 -0.00094 -0.00091 2.51794 R7 2.89394 -0.00043 -0.00003 0.00130 0.00127 2.89521 R8 2.04397 -0.00002 0.00000 -0.00020 -0.00020 2.04377 R9 2.04405 -0.00003 0.00000 -0.00034 -0.00033 2.04372 R10 2.08618 0.00044 0.00003 -0.00119 -0.00115 2.08503 R11 2.82504 -0.00042 0.00001 -0.00106 -0.00104 2.82400 R12 3.54893 0.00009 -0.00005 0.00332 0.00328 3.55220 R13 2.85240 -0.00064 -0.00003 0.00117 0.00114 2.85354 R14 2.09596 -0.00050 0.00003 -0.00316 -0.00313 2.09282 R15 2.72838 0.00042 0.00000 0.00168 0.00168 2.73006 R16 2.53529 0.00143 -0.00003 0.00333 0.00330 2.53858 R17 2.03999 0.00020 0.00000 0.00048 0.00047 2.04047 R18 2.04761 0.00017 0.00000 0.00031 0.00031 2.04792 R19 2.75409 -0.00120 0.00000 -0.00086 -0.00086 2.75323 R20 3.21250 -0.00010 -0.00003 0.00241 0.00239 3.21488 A1 2.15833 -0.00002 0.00001 -0.00129 -0.00130 2.15703 A2 2.15602 -0.00011 0.00001 -0.00158 -0.00160 2.15442 A3 1.96881 0.00014 -0.00003 0.00294 0.00288 1.97170 A4 2.18064 -0.00005 -0.00001 0.00102 0.00102 2.18166 A5 2.13958 -0.00009 0.00003 -0.00272 -0.00267 2.13691 A6 1.96289 0.00014 -0.00002 0.00172 0.00166 1.96455 A7 2.19070 0.00003 -0.00002 0.00199 0.00199 2.19268 A8 1.95822 0.00014 0.00000 -0.00045 -0.00051 1.95771 A9 2.13424 -0.00017 0.00002 -0.00148 -0.00145 2.13279 A10 2.15403 0.00001 0.00001 -0.00068 -0.00080 2.15323 A11 2.15788 -0.00006 0.00001 -0.00096 -0.00108 2.15680 A12 1.97107 0.00007 -0.00002 0.00221 0.00205 1.97312 A13 1.98839 -0.00001 -0.00004 0.00259 0.00254 1.99093 A14 1.92789 0.00014 0.00000 0.00190 0.00190 1.92979 A15 1.80157 -0.00021 -0.00003 0.00160 0.00156 1.80313 A16 1.97560 -0.00003 -0.00004 0.00315 0.00308 1.97868 A17 1.92232 0.00005 0.00011 -0.00751 -0.00738 1.91494 A18 1.83358 0.00005 0.00002 -0.00261 -0.00261 1.83098 A19 1.89842 0.00018 0.00008 -0.00327 -0.00318 1.89524 A20 1.99228 0.00016 -0.00001 0.00177 0.00177 1.99404 A21 1.85711 -0.00022 0.00000 -0.00285 -0.00286 1.85425 A22 2.00221 -0.00003 0.00002 -0.00099 -0.00097 2.00124 A23 1.89431 0.00017 -0.00006 0.00504 0.00495 1.89926 A24 1.80978 -0.00028 -0.00005 0.00068 0.00065 1.81043 A25 2.00840 -0.00006 -0.00001 0.00092 0.00087 2.00928 A26 2.08003 -0.00016 0.00003 -0.00300 -0.00296 2.07707 A27 2.19439 0.00021 -0.00003 0.00224 0.00222 2.19661 A28 2.02804 -0.00031 0.00001 -0.00162 -0.00162 2.02641 A29 2.06868 0.00011 0.00002 -0.00079 -0.00076 2.06792 A30 2.18616 0.00020 -0.00003 0.00244 0.00242 2.18857 A31 1.86556 -0.00033 -0.00001 0.00001 0.00001 1.86556 A32 1.69283 0.00014 0.00001 -0.00097 -0.00104 1.69179 A33 1.94330 0.00009 -0.00006 0.00490 0.00487 1.94817 A34 2.03747 -0.00018 -0.00001 0.00027 0.00015 2.03762 D1 3.13314 -0.00019 -0.00007 -0.00838 -0.00845 3.12469 D2 0.00636 -0.00036 -0.00013 -0.01011 -0.01024 -0.00388 D3 -0.01483 0.00033 0.00015 0.00774 0.00789 -0.00695 D4 3.14157 0.00015 0.00010 0.00600 0.00609 -3.13552 D5 -0.01588 -0.00028 0.00020 -0.02765 -0.02747 -0.04335 D6 3.11835 -0.00024 0.00012 -0.01853 -0.01841 3.09994 D7 3.11221 -0.00012 0.00024 -0.02610 -0.02586 3.08635 D8 -0.03675 -0.00008 0.00017 -0.01698 -0.01681 -0.05355 D9 0.03761 0.00012 0.00005 0.00378 0.00383 0.04144 D10 2.28406 0.00019 -0.00004 0.01192 0.01188 2.29594 D11 -2.04666 0.00020 -0.00003 0.01051 0.01045 -2.03621 D12 -3.09085 -0.00003 0.00001 0.00224 0.00224 -3.08861 D13 -0.84440 0.00004 -0.00008 0.01038 0.01029 -0.83411 D14 1.10807 0.00005 -0.00008 0.00897 0.00886 1.11693 D15 3.12365 0.00053 0.00018 0.02118 0.02135 -3.13819 D16 0.00510 -0.00048 -0.00025 -0.01176 -0.01201 -0.00691 D17 -0.00988 0.00048 0.00025 0.01118 0.01143 0.00156 D18 -3.12843 -0.00052 -0.00017 -0.02176 -0.02193 3.13283 D19 0.89972 0.00005 -0.00013 0.01094 0.01081 0.91053 D20 -3.12286 0.00028 -0.00004 0.00821 0.00819 -3.11468 D21 -1.13791 -0.00012 -0.00010 0.00819 0.00812 -1.12979 D22 -2.24896 0.00009 -0.00020 0.01974 0.01952 -2.22944 D23 0.01164 0.00032 -0.00011 0.01701 0.01690 0.02854 D24 1.99659 -0.00008 -0.00017 0.01699 0.01683 2.01343 D25 0.89145 -0.00016 -0.00003 0.00225 0.00222 0.89367 D26 -2.27543 -0.00022 -0.00011 0.00356 0.00344 -2.27199 D27 -3.13838 -0.00008 -0.00012 0.01003 0.00992 -3.12845 D28 -0.02207 -0.00014 -0.00020 0.01134 0.01115 -0.01092 D29 -1.04031 -0.00001 0.00000 0.00090 0.00092 -1.03939 D30 2.07600 -0.00007 -0.00008 0.00221 0.00214 2.07814 D31 -3.06111 0.00021 -0.00008 0.00932 0.00926 -3.05185 D32 -1.05638 0.00027 -0.00014 0.01425 0.01412 -1.04226 D33 1.09278 0.00031 -0.00006 0.00915 0.00910 1.10188 D34 3.09751 0.00037 -0.00012 0.01407 0.01396 3.11147 D35 -1.04022 0.00030 -0.00008 0.01107 0.01098 -1.02924 D36 0.96450 0.00036 -0.00014 0.01599 0.01584 0.98034 D37 -0.91547 0.00020 0.00001 0.00281 0.00282 -0.91265 D38 2.25360 0.00025 0.00013 -0.00311 -0.00296 2.25064 D39 3.11262 -0.00014 -0.00007 0.00404 0.00395 3.11657 D40 -0.00150 -0.00009 0.00005 -0.00188 -0.00183 -0.00333 D41 1.09822 0.00012 0.00002 0.00040 0.00039 1.09861 D42 -2.01590 0.00017 0.00014 -0.00551 -0.00539 -2.02129 D43 1.06052 0.00024 -0.00015 0.01792 0.01777 1.07829 D44 -0.97985 0.00006 -0.00021 0.02071 0.02051 -0.95934 D45 -3.11589 0.00017 -0.00017 0.01897 0.01878 -3.09711 D46 0.01555 -0.00009 0.00005 -0.00737 -0.00733 0.00822 D47 -3.09884 -0.00002 0.00013 -0.00872 -0.00859 -3.10743 D48 3.12760 -0.00016 -0.00008 -0.00111 -0.00119 3.12641 D49 0.01321 -0.00009 0.00000 -0.00246 -0.00245 0.01076 D50 -0.00301 -0.00028 0.00022 -0.02388 -0.02365 -0.02666 D51 1.93837 -0.00056 0.00019 -0.02293 -0.02274 1.91563 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.074876 0.001800 NO RMS Displacement 0.016059 0.001200 NO Predicted change in Energy=-6.619580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.343715 -2.810616 -0.644601 2 6 0 -2.806392 -1.634748 -0.308006 3 6 0 -3.540364 -0.344747 -0.262533 4 6 0 -4.818790 -0.166969 -0.593296 5 1 0 -0.770919 -2.420127 -0.020379 6 1 0 -2.784263 -3.733682 -0.684634 7 6 0 -1.352334 -1.485553 0.056486 8 6 0 -2.653266 0.808510 0.217387 9 1 0 -5.316889 0.792003 -0.549144 10 6 0 -1.394857 0.827255 -0.617026 11 6 0 -0.739285 -0.343207 -0.686771 12 1 0 -3.174098 1.783163 0.290099 13 1 0 -1.087525 1.752907 -1.080292 14 1 0 0.193725 -0.509753 -1.212308 15 1 0 -4.382839 -2.935234 -0.914028 16 1 0 -5.462645 -0.962920 -0.941919 17 16 0 -1.411066 -0.920737 1.848406 18 8 0 -0.039605 -0.631850 2.246312 19 8 0 -2.301000 0.505088 1.585218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335918 0.000000 3 C 2.503030 1.484886 0.000000 4 C 3.027763 2.507092 1.332434 0.000000 5 H 2.676082 2.200613 3.469246 4.667999 0.000000 6 H 1.080111 2.132572 3.497820 4.107199 2.494036 7 C 2.492572 1.506452 2.488109 3.765262 1.103349 8 C 3.783890 2.503797 1.532080 2.509633 3.744845 9 H 4.108697 3.499980 2.128470 1.081517 5.591351 10 C 4.127095 2.854712 2.470314 3.565439 3.360174 11 C 3.587888 2.466672 2.833023 4.084379 2.181439 12 H 4.690975 3.489277 2.228801 2.699706 4.851733 13 H 5.109400 3.876485 3.329460 4.224385 4.317160 14 H 4.257904 3.329276 3.856517 5.062211 2.449645 15 H 1.080694 2.131598 2.800863 2.820676 3.756316 16 H 2.827056 2.812273 2.130462 1.081492 4.998498 17 S 3.677208 2.665870 3.053152 4.259419 2.479983 18 O 4.901177 3.896852 4.316485 5.578538 2.978362 19 O 4.129557 2.901485 2.381685 3.396593 3.670963 6 7 8 9 10 6 H 0.000000 7 C 2.766544 0.000000 8 C 4.632744 2.642166 0.000000 9 H 5.187906 4.612130 2.771773 0.000000 10 C 4.768350 2.409254 1.510030 3.922778 0.000000 11 C 3.959453 1.494395 2.409829 4.718272 1.343361 12 H 5.615840 3.749388 1.107475 2.505650 2.214122 13 H 5.756573 3.442385 2.242187 4.369551 1.079769 14 H 4.420472 2.225382 3.447783 5.700984 2.159987 15 H 1.801551 3.496774 4.276347 3.859777 4.813789 16 H 3.862259 4.261996 3.517750 1.804237 4.456139 17 S 4.026739 1.879746 2.682085 4.892563 3.022266 18 O 5.073948 2.692099 3.608656 6.139353 3.487750 19 O 4.832488 2.683214 1.444685 3.705861 2.403074 11 12 13 14 15 11 C 0.000000 12 H 3.376986 0.000000 13 H 2.160977 2.496532 0.000000 14 H 1.083714 4.342456 2.603586 0.000000 15 H 4.477246 5.017394 5.732836 5.188146 0.000000 16 H 4.770668 3.781043 5.151363 5.680932 2.248729 17 S 2.685508 3.584366 3.978734 3.480264 4.529975 18 O 3.029165 4.414080 4.225103 3.468631 5.844399 19 O 2.884526 2.018195 3.183475 3.883260 4.734564 16 17 18 19 16 H 0.000000 17 S 4.919652 0.000000 18 O 6.299506 1.456945 0.000000 19 O 4.305516 1.701243 2.616024 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 1.832757 -2.035367 0.005512 2 6 0 1.077895 -0.941183 0.138259 3 6 0 1.513574 0.439341 -0.192231 4 6 0 2.725688 0.789081 -0.621001 5 1 0 -0.662695 -1.999027 0.971333 6 1 0 1.497315 -3.028113 0.267379 7 6 0 -0.331492 -0.991250 0.667902 8 6 0 0.394285 1.464418 0.016761 9 1 0 3.004909 1.808857 -0.848532 10 6 0 -0.160226 1.294155 1.410934 11 6 0 -0.530870 0.042575 1.728406 12 1 0 0.674154 2.503337 -0.245576 13 1 0 -0.246229 2.160501 2.049644 14 1 0 -0.975706 -0.260880 2.668870 15 1 0 2.846958 -2.017543 -0.367286 16 1 0 3.533863 0.085749 -0.768663 17 16 0 -1.362078 -0.396327 -0.787227 18 8 0 -2.737933 -0.296027 -0.318557 19 8 0 -0.638191 1.135744 -0.938793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6512806 0.9778826 0.8655002 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0067609534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002861 -0.000262 0.001669 Ang= 0.38 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) = -0.339626713111E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9990 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 -0.000053724 0.000088661 0.000287651 2 6 0.000213697 -0.000275108 -0.000539100 3 6 0.000969645 0.000627634 0.000609410 4 6 -0.000372390 0.000247579 -0.001037664 5 1 -0.000039924 -0.000827701 -0.000688992 6 1 -0.000176522 0.000029468 0.000067962 7 6 0.000372564 0.001174672 0.000925868 8 6 0.000915879 -0.000986981 -0.001382753 9 1 -0.000192683 -0.000082837 0.000261891 10 6 -0.000749655 -0.000802471 0.000167720 11 6 -0.000460505 0.000311944 0.000015898 12 1 -0.000027658 0.000148848 0.000619262 13 1 0.000296037 0.000006060 0.000297824 14 1 0.000129435 0.000307394 0.000227038 15 1 -0.000015490 -0.000096213 0.000133672 16 1 -0.000204559 -0.000063543 0.000267687 17 16 0.000184683 0.000801483 0.000416442 18 8 -0.000883083 0.000152065 -0.000768334 19 8 0.000094254 -0.000760954 0.000118519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382753 RMS 0.000532761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001127198 RMS 0.000293219 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -6.46D-05 DEPred=-6.62D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 4.0363D+00 2.8464D-01 Trust test= 9.76D-01 RLast= 9.49D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00546 0.01729 0.01799 0.01801 0.01810 Eigenvalues --- 0.01883 0.02084 0.02202 0.02790 0.03165 Eigenvalues --- 0.04064 0.05481 0.05968 0.06464 0.08349 Eigenvalues --- 0.08717 0.10300 0.12719 0.13327 0.14403 Eigenvalues --- 0.15275 0.15917 0.15988 0.16000 0.16003 Eigenvalues --- 0.16020 0.16494 0.19337 0.21162 0.24981 Eigenvalues --- 0.25169 0.30179 0.33687 0.33751 0.33784 Eigenvalues --- 0.34251 0.36841 0.37187 0.37230 0.37234 Eigenvalues --- 0.37299 0.38920 0.41334 0.42032 0.43021 Eigenvalues --- 0.43943 0.51239 0.62365 0.63744 0.73960 Eigenvalues --- 0.88299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.86510316D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97818 0.17745 -0.15562 Iteration 1 RMS(Cart)= 0.01071526 RMS(Int)= 0.00004224 Iteration 2 RMS(Cart)= 0.00005760 RMS(Int)= 0.00001790 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52452 -0.00004 0.00033 -0.00038 -0.00005 2.52447 R2 2.04111 -0.00012 0.00007 -0.00032 -0.00025 2.04086 R3 2.04222 -0.00001 0.00000 -0.00014 -0.00014 2.04208 R4 2.80603 0.00009 -0.00043 -0.00064 -0.00108 2.80495 R5 2.84678 0.00005 -0.00040 0.00023 -0.00017 2.84661 R6 2.51794 0.00088 -0.00045 0.00178 0.00132 2.51926 R7 2.89521 -0.00062 0.00041 -0.00089 -0.00048 2.89473 R8 2.04377 0.00003 -0.00004 -0.00003 -0.00006 2.04371 R9 2.04372 0.00008 -0.00007 0.00005 -0.00002 2.04370 R10 2.08503 0.00073 -0.00049 0.00116 0.00067 2.08570 R11 2.82400 -0.00024 -0.00020 -0.00066 -0.00086 2.82313 R12 3.55220 -0.00019 0.00072 0.00020 0.00092 3.55313 R13 2.85354 -0.00088 0.00044 -0.00153 -0.00109 2.85245 R14 2.09282 0.00018 -0.00041 -0.00069 -0.00110 2.09172 R15 2.73006 -0.00019 -0.00001 0.00225 0.00224 2.73230 R16 2.53858 -0.00079 0.00042 -0.00124 -0.00082 2.53776 R17 2.04047 -0.00004 0.00003 0.00004 0.00006 2.04053 R18 2.04792 -0.00005 0.00001 -0.00009 -0.00008 2.04784 R19 2.75323 -0.00101 0.00003 -0.00113 -0.00111 2.75212 R20 3.21488 -0.00113 0.00042 -0.00032 0.00011 3.21500 A1 2.15703 0.00010 -0.00020 -0.00013 -0.00033 2.15670 A2 2.15442 0.00002 -0.00018 -0.00064 -0.00081 2.15361 A3 1.97170 -0.00013 0.00039 0.00077 0.00116 1.97286 A4 2.18166 -0.00012 0.00020 0.00014 0.00036 2.18203 A5 2.13691 0.00037 -0.00048 -0.00028 -0.00074 2.13617 A6 1.96455 -0.00025 0.00027 0.00021 0.00043 1.96497 A7 2.19268 -0.00008 0.00025 0.00083 0.00111 2.19379 A8 1.95771 -0.00007 0.00003 -0.00093 -0.00096 1.95675 A9 2.13279 0.00015 -0.00027 0.00010 -0.00015 2.13264 A10 2.15323 0.00009 -0.00018 0.00006 -0.00012 2.15311 A11 2.15680 0.00005 -0.00018 -0.00025 -0.00042 2.15637 A12 1.97312 -0.00014 0.00035 0.00023 0.00058 1.97370 A13 1.99093 -0.00023 0.00067 -0.00140 -0.00073 1.99020 A14 1.92979 0.00012 -0.00010 0.00253 0.00243 1.93222 A15 1.80313 -0.00008 0.00050 -0.00013 0.00036 1.80349 A16 1.97868 0.00006 0.00061 0.00037 0.00097 1.97965 A17 1.91494 0.00032 -0.00160 0.00059 -0.00099 1.91394 A18 1.83098 -0.00020 -0.00021 -0.00211 -0.00234 1.82864 A19 1.89524 0.00027 -0.00123 0.00082 -0.00041 1.89483 A20 1.99404 -0.00004 0.00006 0.00171 0.00177 1.99582 A21 1.85425 0.00007 0.00000 -0.00176 -0.00177 1.85248 A22 2.00124 0.00009 -0.00035 0.00106 0.00070 2.00195 A23 1.89926 -0.00009 0.00095 0.00100 0.00193 1.90119 A24 1.81043 -0.00034 0.00081 -0.00328 -0.00245 1.80799 A25 2.00928 0.00019 0.00016 0.00051 0.00064 2.00991 A26 2.07707 0.00002 -0.00047 -0.00044 -0.00090 2.07617 A27 2.19661 -0.00022 0.00037 -0.00014 0.00023 2.19684 A28 2.02641 -0.00008 -0.00018 -0.00043 -0.00063 2.02578 A29 2.06792 0.00027 -0.00027 0.00086 0.00059 2.06851 A30 2.18857 -0.00019 0.00047 -0.00054 -0.00006 2.18851 A31 1.86556 -0.00049 0.00024 -0.00159 -0.00134 1.86422 A32 1.69179 0.00008 -0.00016 -0.00084 -0.00108 1.69071 A33 1.94817 -0.00020 0.00083 0.00094 0.00179 1.94996 A34 2.03762 -0.00001 0.00016 -0.00004 0.00002 2.03764 D1 3.12469 0.00016 0.00141 0.00290 0.00431 3.12901 D2 -0.00388 0.00001 0.00233 -0.00527 -0.00295 -0.00683 D3 -0.00695 -0.00005 -0.00266 0.00297 0.00032 -0.00663 D4 -3.13552 -0.00021 -0.00174 -0.00520 -0.00694 3.14072 D5 -0.04335 -0.00013 -0.00263 -0.01742 -0.02006 -0.06340 D6 3.09994 -0.00021 -0.00165 -0.01792 -0.01957 3.08036 D7 3.08635 0.00002 -0.00348 -0.00995 -0.01342 3.07293 D8 -0.05355 -0.00006 -0.00249 -0.01045 -0.01294 -0.06649 D9 0.04144 0.00034 -0.00098 0.01417 0.01319 0.05463 D10 2.29594 0.00035 0.00033 0.01572 0.01605 2.31199 D11 -2.03621 0.00013 0.00029 0.01427 0.01454 -2.02167 D12 -3.08861 0.00020 -0.00016 0.00691 0.00675 -3.08186 D13 -0.83411 0.00021 0.00115 0.00846 0.00961 -0.82450 D14 1.11693 -0.00001 0.00111 0.00701 0.00810 1.12503 D15 -3.13819 -0.00031 -0.00339 -0.00269 -0.00608 3.13892 D16 -0.00691 0.00023 0.00442 0.00204 0.00645 -0.00046 D17 0.00156 -0.00023 -0.00446 -0.00215 -0.00661 -0.00505 D18 3.13283 0.00031 0.00334 0.00258 0.00592 3.13876 D19 0.91053 -0.00002 0.00199 0.00566 0.00766 0.91819 D20 -3.11468 0.00030 0.00049 0.00919 0.00969 -3.10499 D21 -1.12979 -0.00008 0.00150 0.00501 0.00654 -1.12325 D22 -2.22944 -0.00009 0.00294 0.00519 0.00812 -2.22132 D23 0.02854 0.00023 0.00144 0.00871 0.01015 0.03869 D24 2.01343 -0.00016 0.00245 0.00453 0.00700 2.02043 D25 0.89367 -0.00004 0.00048 0.00016 0.00064 0.89431 D26 -2.27199 -0.00019 0.00171 -0.00494 -0.00324 -2.27523 D27 -3.12845 -0.00020 0.00181 0.00074 0.00257 -3.12588 D28 -0.01092 -0.00035 0.00304 -0.00436 -0.00132 -0.01224 D29 -1.03939 0.00009 0.00006 0.00029 0.00038 -1.03901 D30 2.07814 -0.00006 0.00128 -0.00481 -0.00351 2.07463 D31 -3.05185 0.00024 0.00111 0.00604 0.00716 -3.04469 D32 -1.04226 -0.00007 0.00201 0.00628 0.00830 -1.03396 D33 1.10188 0.00040 0.00084 0.00746 0.00832 1.11019 D34 3.11147 0.00008 0.00174 0.00771 0.00946 3.12092 D35 -1.02924 0.00027 0.00112 0.00796 0.00907 -1.02017 D36 0.98034 -0.00005 0.00202 0.00820 0.01022 0.99056 D37 -0.91265 -0.00004 -0.00024 0.00282 0.00258 -0.91006 D38 2.25064 0.00014 -0.00201 0.00603 0.00403 2.25467 D39 3.11657 -0.00029 0.00105 -0.00108 -0.00005 3.11652 D40 -0.00333 -0.00011 -0.00072 0.00212 0.00140 -0.00193 D41 1.09861 0.00014 -0.00039 0.00171 0.00129 1.09990 D42 -2.02129 0.00032 -0.00216 0.00492 0.00274 -2.01855 D43 1.07829 0.00027 0.00202 0.01025 0.01226 1.09055 D44 -0.95934 -0.00003 0.00298 0.00973 0.01272 -0.94663 D45 -3.09711 0.00010 0.00248 0.00981 0.01228 -3.08483 D46 0.00822 -0.00006 -0.00060 -0.00518 -0.00578 0.00245 D47 -3.10743 0.00009 -0.00190 0.00030 -0.00160 -3.10902 D48 3.12641 -0.00025 0.00128 -0.00865 -0.00736 3.11905 D49 0.01076 -0.00009 -0.00001 -0.00317 -0.00318 0.00758 D50 -0.02666 -0.00003 -0.00315 -0.01217 -0.01530 -0.04196 D51 1.91563 -0.00059 -0.00272 -0.01407 -0.01679 1.89884 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.042109 0.001800 NO RMS Displacement 0.010711 0.001200 NO Predicted change in Energy=-3.527206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.347178 -2.813383 -0.632177 2 6 0 -2.807081 -1.634854 -0.309739 3 6 0 -3.540010 -0.344785 -0.268198 4 6 0 -4.815898 -0.163696 -0.609619 5 1 0 -0.770567 -2.420008 -0.031375 6 1 0 -2.788613 -3.737087 -0.665759 7 6 0 -1.351888 -1.485310 0.049672 8 6 0 -2.654954 0.805761 0.221090 9 1 0 -5.313915 0.795132 -0.562351 10 6 0 -1.395270 0.830133 -0.610205 11 6 0 -0.740388 -0.339652 -0.688832 12 1 0 -3.175171 1.779491 0.301302 13 1 0 -1.086045 1.760075 -1.063594 14 1 0 0.192794 -0.502380 -1.215173 15 1 0 -4.388580 -2.939275 -0.891745 16 1 0 -5.459559 -0.959026 -0.959977 17 16 0 -1.403725 -0.926146 1.844089 18 8 0 -0.032007 -0.628388 2.232306 19 8 0 -2.308069 0.492182 1.589256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335890 0.000000 3 C 2.502727 1.484314 0.000000 4 C 3.029602 2.507903 1.333136 0.000000 5 H 2.674815 2.200306 3.468783 4.667977 0.000000 6 H 1.079978 2.132247 3.497194 4.108791 2.491917 7 C 2.491963 1.506362 2.487914 3.765726 1.103705 8 C 3.782254 2.502303 1.531823 2.509901 3.744361 9 H 4.110269 3.500408 2.129008 1.081483 5.591160 10 C 4.133478 2.856510 2.469273 3.562076 3.359868 11 C 3.594150 2.468295 2.831049 4.080075 2.181981 12 H 4.689932 3.488067 2.229346 2.701432 4.850627 13 H 5.120094 3.880181 3.329419 4.221231 4.317186 14 H 4.267555 3.331900 3.854273 5.056520 2.450864 15 H 1.080621 2.131053 2.800047 2.822416 3.754983 16 H 2.829884 2.813395 2.130850 1.081481 4.998341 17 S 3.670227 2.666580 3.059975 4.271408 2.479895 18 O 4.895899 3.895639 4.317295 5.583733 2.979870 19 O 4.115978 2.894732 2.380825 3.399181 3.670315 6 7 8 9 10 6 H 0.000000 7 C 2.765234 0.000000 8 C 4.630533 2.641282 0.000000 9 H 5.189302 4.612227 2.771997 0.000000 10 C 4.775352 2.408027 1.509453 3.919093 0.000000 11 C 3.967155 1.493938 2.409458 4.713902 1.342926 12 H 5.614024 3.747880 1.106892 2.507804 2.213633 13 H 5.768518 3.441302 2.241116 4.365460 1.079803 14 H 4.433280 2.225315 3.447281 5.695046 2.159519 15 H 1.802074 3.495966 4.274243 3.861417 4.821577 16 H 3.864989 4.262549 3.517841 1.804547 4.454422 17 S 4.014803 1.880235 2.683132 4.903400 3.017970 18 O 5.065734 2.690778 3.603001 6.142887 3.473563 19 O 4.816921 2.682364 1.445870 3.708949 2.405212 11 12 13 14 15 11 C 0.000000 12 H 3.376285 0.000000 13 H 2.160736 2.495549 0.000000 14 H 1.083672 4.341638 2.603288 0.000000 15 H 4.484252 5.016221 5.746317 5.199236 0.000000 16 H 4.767359 3.782688 5.150910 5.676508 2.252340 17 S 2.683221 3.583110 3.971313 3.476713 4.521818 18 O 3.019638 4.405240 4.204606 3.457097 5.837775 19 O 2.887777 2.016892 3.184103 3.886938 4.717922 16 17 18 19 16 H 0.000000 17 S 4.930888 0.000000 18 O 6.305419 1.456359 0.000000 19 O 4.305402 1.701303 2.617183 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 1.824102 -2.039662 0.007942 2 6 0 1.076681 -0.941014 0.145554 3 6 0 1.517456 0.436434 -0.188424 4 6 0 2.734988 0.783834 -0.605774 5 1 0 -0.663844 -1.990139 0.988914 6 1 0 1.483056 -3.030526 0.269148 7 6 0 -0.332220 -0.984769 0.676791 8 6 0 0.396453 1.462799 0.002390 9 1 0 3.015106 1.801499 -0.841353 10 6 0 -0.165307 1.307653 1.394799 11 6 0 -0.533855 0.059473 1.725959 12 1 0 0.674510 2.498599 -0.271493 13 1 0 -0.258679 2.182170 2.021278 14 1 0 -0.981771 -0.233553 2.668218 15 1 0 2.835683 -2.027074 -0.371910 16 1 0 3.542809 0.078497 -0.745510 17 16 0 -1.364359 -0.403095 -0.783218 18 8 0 -2.736824 -0.288420 -0.309751 19 8 0 -0.629039 1.121116 -0.957901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6546047 0.9781910 0.8650426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0542300827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003735 0.000772 0.000946 Ang= 0.45 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) = -0.340113016265E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9990 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 -0.000178749 0.000087749 0.000434612 2 6 0.000354292 -0.000477402 -0.000358277 3 6 -0.000024291 0.001090727 0.000216801 4 6 0.000259563 -0.000142178 0.000036085 5 1 -0.000083460 -0.000657559 -0.000764188 6 1 -0.000188834 -0.000036131 -0.000052954 7 6 0.000446952 0.000699992 0.000970951 8 6 0.000803921 -0.001106806 -0.000654815 9 1 -0.000078236 -0.000055457 -0.000042266 10 6 -0.000827787 -0.000125481 0.000140549 11 6 -0.000052729 0.000013197 0.000034884 12 1 -0.000248077 0.000364784 0.000452430 13 1 0.000266296 -0.000011646 0.000120091 14 1 0.000154287 0.000258763 0.000171525 15 1 -0.000014267 -0.000156932 -0.000031330 16 1 -0.000091370 0.000033944 -0.000049154 17 16 -0.000634168 0.000873858 0.000198624 18 8 -0.000386379 0.000262634 -0.000504955 19 8 0.000523037 -0.000916057 -0.000318616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106806 RMS 0.000445317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260636 RMS 0.000244611 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -4.86D-05 DEPred=-3.53D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 4.0363D+00 1.9662D-01 Trust test= 1.38D+00 RLast= 6.55D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00380 0.01536 0.01799 0.01803 0.01811 Eigenvalues --- 0.01887 0.01993 0.02096 0.02821 0.03271 Eigenvalues --- 0.04367 0.05272 0.06110 0.06237 0.08248 Eigenvalues --- 0.08693 0.10216 0.12592 0.13461 0.14406 Eigenvalues --- 0.15164 0.15965 0.15997 0.16001 0.16012 Eigenvalues --- 0.16059 0.16567 0.19270 0.21154 0.24991 Eigenvalues --- 0.25623 0.31610 0.33703 0.33752 0.33983 Eigenvalues --- 0.34101 0.36250 0.37223 0.37230 0.37236 Eigenvalues --- 0.37406 0.39978 0.40942 0.42069 0.42851 Eigenvalues --- 0.45382 0.51529 0.62452 0.66240 0.74590 Eigenvalues --- 0.87477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.54698068D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26457 -1.14181 -0.33746 0.21469 Iteration 1 RMS(Cart)= 0.02045112 RMS(Int)= 0.00012366 Iteration 2 RMS(Cart)= 0.00019032 RMS(Int)= 0.00002453 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52447 0.00016 -0.00051 0.00163 0.00112 2.52558 R2 2.04086 -0.00007 -0.00041 0.00003 -0.00038 2.04048 R3 2.04208 0.00004 -0.00020 0.00023 0.00004 2.04211 R4 2.80495 0.00039 -0.00103 0.00089 -0.00016 2.80479 R5 2.84661 0.00013 0.00024 0.00014 0.00037 2.84698 R6 2.51926 -0.00009 0.00221 -0.00315 -0.00094 2.51832 R7 2.89473 -0.00055 -0.00106 -0.00108 -0.00214 2.89259 R8 2.04371 -0.00001 -0.00005 -0.00025 -0.00030 2.04341 R9 2.04370 0.00005 0.00003 -0.00010 -0.00007 2.04364 R10 2.08570 0.00057 0.00141 0.00060 0.00201 2.08771 R11 2.82313 -0.00001 -0.00091 0.00032 -0.00059 2.82255 R12 3.55313 -0.00013 0.00048 0.00060 0.00109 3.55422 R13 2.85245 -0.00062 -0.00188 -0.00075 -0.00262 2.84983 R14 2.09172 0.00047 -0.00111 0.00160 0.00049 2.09222 R15 2.73230 -0.00049 0.00300 -0.00133 0.00167 2.73396 R16 2.53776 -0.00019 -0.00131 0.00155 0.00024 2.53800 R17 2.04053 0.00002 0.00009 0.00024 0.00033 2.04086 R18 2.04784 0.00001 -0.00009 0.00017 0.00008 2.04792 R19 2.75212 -0.00044 -0.00152 0.00001 -0.00150 2.75062 R20 3.21500 -0.00126 -0.00022 -0.00290 -0.00311 3.21188 A1 2.15670 0.00015 -0.00026 0.00092 0.00065 2.15735 A2 2.15361 0.00008 -0.00093 0.00050 -0.00043 2.15318 A3 1.97286 -0.00023 0.00120 -0.00141 -0.00021 1.97265 A4 2.18203 -0.00021 0.00028 -0.00113 -0.00085 2.18118 A5 2.13617 0.00048 -0.00052 0.00121 0.00069 2.13686 A6 1.96497 -0.00027 0.00032 -0.00006 0.00014 1.96511 A7 2.19379 -0.00022 0.00124 -0.00069 0.00059 2.19438 A8 1.95675 0.00000 -0.00130 -0.00025 -0.00162 1.95513 A9 2.13264 0.00021 0.00005 0.00094 0.00103 2.13367 A10 2.15311 0.00008 0.00002 0.00005 0.00005 2.15316 A11 2.15637 0.00006 -0.00039 0.00011 -0.00031 2.15607 A12 1.97370 -0.00014 0.00044 -0.00016 0.00026 1.97396 A13 1.99020 -0.00022 -0.00161 -0.00223 -0.00383 1.98637 A14 1.93222 0.00017 0.00338 0.00124 0.00462 1.93684 A15 1.80349 -0.00016 -0.00009 -0.00034 -0.00046 1.80303 A16 1.97965 0.00001 0.00066 -0.00035 0.00033 1.97998 A17 1.91394 0.00046 0.00027 0.00388 0.00416 1.91811 A18 1.82864 -0.00026 -0.00290 -0.00207 -0.00497 1.82367 A19 1.89483 0.00030 0.00088 -0.00151 -0.00064 1.89419 A20 1.99582 -0.00009 0.00232 -0.00022 0.00212 1.99793 A21 1.85248 -0.00001 -0.00250 0.00010 -0.00242 1.85006 A22 2.00195 0.00004 0.00128 0.00098 0.00228 2.00423 A23 1.90119 -0.00012 0.00159 0.00115 0.00273 1.90392 A24 1.80799 -0.00015 -0.00415 -0.00038 -0.00450 1.80348 A25 2.00991 0.00008 0.00067 -0.00052 0.00013 2.01005 A26 2.07617 0.00014 -0.00077 0.00108 0.00032 2.07649 A27 2.19684 -0.00022 -0.00001 -0.00060 -0.00059 2.19625 A28 2.02578 -0.00008 -0.00070 0.00019 -0.00056 2.02522 A29 2.06851 0.00024 0.00105 0.00053 0.00159 2.07010 A30 2.18851 -0.00016 -0.00051 -0.00074 -0.00125 2.18727 A31 1.86422 -0.00039 -0.00203 -0.00200 -0.00401 1.86022 A32 1.69071 0.00011 -0.00123 -0.00073 -0.00204 1.68867 A33 1.94996 -0.00024 0.00157 -0.00094 0.00064 1.95060 A34 2.03764 0.00021 -0.00018 0.00205 0.00175 2.03939 D1 3.12901 0.00006 0.00273 0.00365 0.00639 3.13540 D2 -0.00683 -0.00006 -0.00789 -0.00014 -0.00804 -0.01486 D3 -0.00663 0.00006 0.00480 0.00070 0.00551 -0.00112 D4 3.14072 -0.00006 -0.00582 -0.00309 -0.00892 3.13180 D5 -0.06340 -0.00009 -0.02428 -0.01240 -0.03666 -0.10007 D6 3.08036 -0.00014 -0.02418 -0.01230 -0.03647 3.04390 D7 3.07293 0.00003 -0.01458 -0.00893 -0.02348 3.04945 D8 -0.06649 -0.00003 -0.01448 -0.00882 -0.02328 -0.08977 D9 0.05463 0.00031 0.01838 0.01142 0.02981 0.08443 D10 2.31199 0.00028 0.02094 0.01012 0.03109 2.34308 D11 -2.02167 -0.00003 0.01895 0.00809 0.02704 -1.99463 D12 -3.08186 0.00020 0.00896 0.00806 0.01701 -3.06485 D13 -0.82450 0.00017 0.01152 0.00677 0.01829 -0.80621 D14 1.12503 -0.00013 0.00953 0.00473 0.01424 1.13927 D15 3.13892 -0.00002 -0.00103 0.00038 -0.00066 3.13826 D16 -0.00046 -0.00005 0.00096 -0.00185 -0.00090 -0.00135 D17 -0.00505 0.00004 -0.00114 0.00026 -0.00088 -0.00593 D18 3.13876 0.00001 0.00085 -0.00197 -0.00112 3.13764 D19 0.91819 0.00002 0.00793 0.00714 0.01508 0.93326 D20 -3.10499 0.00025 0.01233 0.00700 0.01935 -3.08564 D21 -1.12325 0.00002 0.00695 0.00649 0.01348 -1.10977 D22 -2.22132 -0.00003 0.00802 0.00725 0.01527 -2.20605 D23 0.03869 0.00020 0.01242 0.00710 0.01954 0.05823 D24 2.02043 -0.00003 0.00703 0.00660 0.01367 2.03409 D25 0.89431 -0.00009 0.00035 -0.00193 -0.00161 0.89270 D26 -2.27523 -0.00019 -0.00614 -0.00267 -0.00883 -2.28406 D27 -3.12588 -0.00024 0.00167 -0.00423 -0.00256 -3.12844 D28 -0.01224 -0.00034 -0.00482 -0.00496 -0.00979 -0.02202 D29 -1.03901 0.00016 0.00048 -0.00102 -0.00052 -1.03953 D30 2.07463 0.00006 -0.00601 -0.00176 -0.00775 2.06689 D31 -3.04469 0.00023 0.00838 0.00574 0.01413 -3.03056 D32 -1.03396 -0.00009 0.00904 0.00389 0.01293 -1.02103 D33 1.11019 0.00035 0.01020 0.00661 0.01680 1.12699 D34 3.12092 0.00003 0.01085 0.00475 0.01560 3.13653 D35 -1.02017 0.00025 0.01094 0.00616 0.01710 -1.00306 D36 0.99056 -0.00007 0.01160 0.00431 0.01591 1.00647 D37 -0.91006 -0.00005 0.00386 -0.00210 0.00177 -0.90829 D38 2.25467 0.00010 0.00760 -0.00032 0.00728 2.26195 D39 3.11652 -0.00022 -0.00114 -0.00129 -0.00242 3.11410 D40 -0.00193 -0.00007 0.00260 0.00049 0.00309 0.00116 D41 1.09990 0.00003 0.00220 -0.00218 0.00002 1.09992 D42 -2.01855 0.00018 0.00595 -0.00040 0.00553 -2.01302 D43 1.09055 0.00015 0.01436 0.00455 0.01888 1.10943 D44 -0.94663 -0.00013 0.01387 0.00568 0.01956 -0.92706 D45 -3.08483 -0.00002 0.01385 0.00416 0.01805 -3.06678 D46 0.00245 0.00000 -0.00716 0.00016 -0.00699 -0.00454 D47 -3.10902 0.00010 -0.00020 0.00093 0.00073 -3.10829 D48 3.11905 -0.00015 -0.01119 -0.00173 -0.01292 3.10613 D49 0.00758 -0.00005 -0.00423 -0.00096 -0.00520 0.00238 D50 -0.04196 0.00003 -0.01720 -0.00680 -0.02399 -0.06594 D51 1.89884 -0.00042 -0.01959 -0.00963 -0.02923 1.86960 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.077102 0.001800 NO RMS Displacement 0.020436 0.001200 NO Predicted change in Energy=-4.063229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.355814 -2.818623 -0.606938 2 6 0 -2.808097 -1.635908 -0.311350 3 6 0 -3.539273 -0.344749 -0.276189 4 6 0 -4.809287 -0.159617 -0.634965 5 1 0 -0.770103 -2.420607 -0.056495 6 1 0 -2.801153 -3.744726 -0.631384 7 6 0 -1.350358 -1.485248 0.037960 8 6 0 -2.658002 0.800292 0.229039 9 1 0 -5.305882 0.799928 -0.591014 10 6 0 -1.397727 0.836080 -0.598421 11 6 0 -0.742205 -0.332433 -0.691485 12 1 0 -3.179230 1.772384 0.324672 13 1 0 -1.084674 1.773171 -1.034552 14 1 0 0.192513 -0.486292 -1.217857 15 1 0 -4.400897 -2.945303 -0.850944 16 1 0 -5.449206 -0.952307 -0.997829 17 16 0 -1.390701 -0.935750 1.836257 18 8 0 -0.018491 -0.619967 2.205021 19 8 0 -2.317540 0.468460 1.595445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336481 0.000000 3 C 2.502619 1.484232 0.000000 4 C 3.030459 2.507772 1.332640 0.000000 5 H 2.673445 2.198665 3.467817 4.664945 0.000000 6 H 1.079775 2.132976 3.497260 4.109212 2.491777 7 C 2.493118 1.506559 2.488127 3.764879 1.104768 8 C 3.779199 2.499924 1.530690 2.509174 3.744313 9 H 4.110587 3.500062 2.128452 1.081325 5.588457 10 C 4.146207 2.860468 2.466659 3.554080 3.360595 11 C 3.608219 2.472137 2.827757 4.071144 2.182764 12 H 4.687902 3.486935 2.230004 2.703815 4.850810 13 H 5.140574 3.887805 3.329528 4.215220 4.317791 14 H 4.289943 3.338717 3.851363 5.046234 2.452950 15 H 1.080641 2.131358 2.799218 2.823735 3.753548 16 H 2.831646 2.813187 2.130196 1.081446 4.993598 17 S 3.657333 2.666730 3.070516 4.289061 2.484442 18 O 4.886607 3.891807 4.316023 5.588306 2.986918 19 O 4.090650 2.881819 2.378435 3.402647 3.670174 6 7 8 9 10 6 H 0.000000 7 C 2.767321 0.000000 8 C 4.627960 2.640102 0.000000 9 H 5.189333 4.611270 2.771959 0.000000 10 C 4.791082 2.407444 1.508067 3.908329 0.000000 11 C 3.985803 1.493628 2.408466 4.703136 1.343053 12 H 5.612085 3.746885 1.107153 2.511334 2.214164 13 H 5.792757 3.440664 2.240205 4.354598 1.079978 14 H 4.463561 2.226082 3.445903 5.681517 2.158988 15 H 1.801795 3.496813 4.270074 3.861776 4.835458 16 H 3.865757 4.261155 3.516764 1.804540 4.446610 17 S 3.996120 1.880811 2.683848 4.922689 3.011161 18 O 5.054950 2.686770 3.590078 6.147391 3.446977 19 O 4.789946 2.679212 1.446752 3.717615 2.407125 11 12 13 14 15 11 C 0.000000 12 H 3.376673 0.000000 13 H 2.160682 2.496929 0.000000 14 H 1.083715 4.341621 2.601919 0.000000 15 H 4.498727 5.013095 5.770186 5.223100 0.000000 16 H 4.757516 3.784936 5.145748 5.665208 2.256670 17 S 2.678436 3.580184 3.958971 3.469322 4.507841 18 O 2.999364 4.387406 4.166376 3.431980 5.826800 19 O 2.890183 2.014347 3.184198 3.889292 4.688174 16 17 18 19 16 H 0.000000 17 S 4.950130 0.000000 18 O 6.313586 1.455564 0.000000 19 O 4.307085 1.699655 2.615699 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 1.812092 -2.045008 0.013599 2 6 0 1.075070 -0.939786 0.160110 3 6 0 1.522971 0.433089 -0.182733 4 6 0 2.748003 0.775475 -0.580224 5 1 0 -0.660399 -1.973726 1.028006 6 1 0 1.465592 -3.033519 0.275705 7 6 0 -0.333183 -0.972652 0.694399 8 6 0 0.398233 1.459523 -0.026499 9 1 0 3.032450 1.789912 -0.823681 10 6 0 -0.174890 1.334715 1.362824 11 6 0 -0.540743 0.092881 1.720304 12 1 0 0.672569 2.489627 -0.325523 13 1 0 -0.282921 2.224008 1.966014 14 1 0 -0.996382 -0.178452 2.665402 15 1 0 2.820003 -2.039952 -0.376109 16 1 0 3.558488 0.068612 -0.694166 17 16 0 -1.366973 -0.418174 -0.775729 18 8 0 -2.732899 -0.276432 -0.293211 19 8 0 -0.614994 1.090787 -0.991121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6610515 0.9794798 0.8647213 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1849979442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007537 0.001431 0.001112 Ang= 0.89 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) = -0.340654499756E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9990 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 0.000170589 0.000797740 0.000442020 2 6 0.000135400 -0.001171422 -0.000013297 3 6 0.000210134 0.000715376 0.000150904 4 6 -0.000317792 -0.000141650 -0.000140832 5 1 -0.000174366 -0.000081137 -0.000486522 6 1 -0.000115154 -0.000036365 -0.000092964 7 6 0.000273248 -0.000242774 0.000348378 8 6 0.000226828 -0.000478787 0.000189713 9 1 -0.000139597 0.000010994 -0.000054770 10 6 -0.000169199 0.000136400 0.000073377 11 6 0.000058200 0.000167211 0.000096205 12 1 -0.000286633 0.000332244 0.000080312 13 1 0.000092080 -0.000108576 -0.000140552 14 1 0.000078184 0.000106645 0.000103955 15 1 0.000022408 -0.000119051 -0.000092760 16 1 -0.000140366 0.000030514 -0.000089467 17 16 -0.001273243 0.000494422 -0.000217499 18 8 0.000463299 0.000337868 0.000117187 19 8 0.000885980 -0.000749655 -0.000273388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273243 RMS 0.000373507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900758 RMS 0.000188814 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -5.41D-05 DEPred=-4.06D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 4.0363D+00 3.5109D-01 Trust test= 1.33D+00 RLast= 1.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00323 0.01441 0.01799 0.01811 0.01816 Eigenvalues --- 0.01888 0.01963 0.02109 0.02833 0.03407 Eigenvalues --- 0.04362 0.05040 0.05967 0.06430 0.08148 Eigenvalues --- 0.08698 0.10167 0.12625 0.13757 0.14310 Eigenvalues --- 0.15022 0.15950 0.15995 0.16001 0.16027 Eigenvalues --- 0.16102 0.16398 0.19300 0.21158 0.24978 Eigenvalues --- 0.25322 0.31447 0.33442 0.33708 0.33767 Eigenvalues --- 0.34429 0.35147 0.37223 0.37230 0.37245 Eigenvalues --- 0.37328 0.39367 0.41247 0.42176 0.42781 Eigenvalues --- 0.45469 0.51880 0.62280 0.67742 0.75058 Eigenvalues --- 0.89555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.09151064D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24608 -0.17352 -0.13548 -0.03882 0.10174 Iteration 1 RMS(Cart)= 0.00739640 RMS(Int)= 0.00001874 Iteration 2 RMS(Cart)= 0.00002324 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52558 -0.00066 0.00005 -0.00160 -0.00155 2.52403 R2 2.04048 -0.00003 -0.00015 -0.00004 -0.00019 2.04029 R3 2.04211 0.00001 0.00002 0.00000 0.00001 2.04213 R4 2.80479 0.00051 0.00039 0.00065 0.00104 2.80584 R5 2.84698 0.00000 0.00043 -0.00020 0.00023 2.84721 R6 2.51832 0.00063 0.00023 0.00105 0.00128 2.51961 R7 2.89259 -0.00003 -0.00093 0.00017 -0.00075 2.89183 R8 2.04341 0.00007 -0.00004 0.00014 0.00010 2.04351 R9 2.04364 0.00009 0.00005 0.00015 0.00020 2.04384 R10 2.08771 0.00002 0.00095 -0.00044 0.00051 2.08822 R11 2.82255 0.00014 0.00001 0.00029 0.00030 2.82284 R12 3.55422 0.00004 -0.00039 0.00041 0.00002 3.55424 R13 2.84983 -0.00003 -0.00110 0.00020 -0.00089 2.84894 R14 2.09222 0.00043 0.00055 0.00066 0.00121 2.09343 R15 2.73396 -0.00025 0.00045 -0.00019 0.00026 2.73422 R16 2.53800 -0.00004 -0.00053 0.00129 0.00077 2.53877 R17 2.04086 -0.00001 0.00003 0.00012 0.00015 2.04101 R18 2.04792 0.00000 -0.00002 0.00013 0.00011 2.04803 R19 2.75062 0.00054 -0.00040 0.00064 0.00023 2.75085 R20 3.21188 -0.00090 -0.00122 -0.00159 -0.00282 3.20906 A1 2.15735 0.00010 0.00037 0.00033 0.00070 2.15804 A2 2.15318 0.00008 0.00007 0.00022 0.00029 2.15346 A3 1.97265 -0.00018 -0.00045 -0.00057 -0.00101 1.97164 A4 2.18118 -0.00021 -0.00039 -0.00090 -0.00131 2.17987 A5 2.13686 0.00026 0.00064 0.00019 0.00081 2.13768 A6 1.96511 -0.00005 -0.00024 0.00071 0.00047 1.96559 A7 2.19438 -0.00020 -0.00009 -0.00050 -0.00060 2.19378 A8 1.95513 -0.00011 -0.00045 -0.00053 -0.00096 1.95418 A9 2.13367 0.00032 0.00053 0.00103 0.00156 2.13523 A10 2.15316 0.00009 0.00018 0.00034 0.00053 2.15369 A11 2.15607 0.00009 0.00009 0.00034 0.00044 2.15650 A12 1.97396 -0.00018 -0.00028 -0.00069 -0.00097 1.97299 A13 1.98637 -0.00012 -0.00163 -0.00090 -0.00252 1.98385 A14 1.93684 0.00011 0.00123 0.00087 0.00210 1.93894 A15 1.80303 -0.00011 -0.00053 -0.00072 -0.00125 1.80178 A16 1.97998 -0.00002 -0.00049 0.00000 -0.00046 1.97951 A17 1.91811 0.00034 0.00257 0.00219 0.00474 1.92285 A18 1.82367 -0.00021 -0.00105 -0.00149 -0.00253 1.82113 A19 1.89419 0.00016 0.00086 -0.00113 -0.00029 1.89390 A20 1.99793 -0.00011 0.00047 -0.00038 0.00009 1.99802 A21 1.85006 -0.00001 -0.00050 0.00026 -0.00023 1.84983 A22 2.00423 0.00001 0.00092 0.00033 0.00124 2.00547 A23 1.90392 -0.00018 -0.00019 -0.00005 -0.00022 1.90370 A24 1.80348 0.00011 -0.00187 0.00113 -0.00075 1.80273 A25 2.01005 -0.00001 -0.00009 -0.00024 -0.00031 2.00973 A26 2.07649 0.00019 0.00055 0.00071 0.00125 2.07773 A27 2.19625 -0.00018 -0.00054 -0.00044 -0.00099 2.19527 A28 2.02522 0.00003 0.00006 0.00037 0.00043 2.02565 A29 2.07010 0.00006 0.00067 -0.00025 0.00041 2.07051 A30 2.18727 -0.00009 -0.00081 -0.00010 -0.00092 2.18635 A31 1.86022 0.00001 -0.00124 0.00045 -0.00080 1.85941 A32 1.68867 0.00008 -0.00039 -0.00031 -0.00066 1.68801 A33 1.95060 -0.00022 -0.00063 -0.00069 -0.00133 1.94927 A34 2.03939 0.00027 0.00032 0.00151 0.00188 2.04127 D1 3.13540 -0.00006 0.00162 -0.00269 -0.00107 3.13433 D2 -0.01486 -0.00005 -0.00292 -0.00202 -0.00495 -0.01981 D3 -0.00112 0.00006 0.00251 0.00189 0.00440 0.00327 D4 3.13180 0.00007 -0.00203 0.00255 0.00052 3.13232 D5 -0.10007 -0.00001 -0.00664 -0.00671 -0.01334 -0.11341 D6 3.04390 -0.00002 -0.00789 -0.00511 -0.01298 3.03091 D7 3.04945 -0.00002 -0.00248 -0.00732 -0.00980 3.03965 D8 -0.08977 -0.00003 -0.00374 -0.00571 -0.00944 -0.09922 D9 0.08443 0.00015 0.00863 0.00432 0.01296 0.09740 D10 2.34308 0.00013 0.00768 0.00432 0.01201 2.35509 D11 -1.99463 -0.00013 0.00671 0.00260 0.00933 -1.98530 D12 -3.06485 0.00016 0.00460 0.00490 0.00951 -3.05534 D13 -0.80621 0.00014 0.00365 0.00490 0.00856 -0.79765 D14 1.13927 -0.00012 0.00268 0.00318 0.00587 1.14515 D15 3.13826 0.00001 -0.00004 -0.00134 -0.00138 3.13688 D16 -0.00135 -0.00005 -0.00171 0.00168 -0.00003 -0.00139 D17 -0.00593 0.00002 0.00134 -0.00311 -0.00177 -0.00770 D18 3.13764 -0.00004 -0.00034 -0.00009 -0.00042 3.13722 D19 0.93326 0.00001 0.00213 0.00428 0.00641 0.93967 D20 -3.08564 0.00007 0.00451 0.00343 0.00793 -3.07771 D21 -1.10977 0.00015 0.00218 0.00476 0.00693 -1.10285 D22 -2.20605 0.00000 0.00092 0.00582 0.00675 -2.19930 D23 0.05823 0.00006 0.00330 0.00497 0.00828 0.06650 D24 2.03409 0.00014 0.00097 0.00630 0.00727 2.04137 D25 0.89270 -0.00009 -0.00084 -0.00238 -0.00322 0.88949 D26 -2.28406 -0.00010 -0.00379 -0.00172 -0.00551 -2.28957 D27 -3.12844 -0.00018 -0.00239 -0.00286 -0.00526 -3.13371 D28 -0.02202 -0.00018 -0.00535 -0.00220 -0.00756 -0.02958 D29 -1.03953 0.00009 -0.00021 -0.00115 -0.00138 -1.04091 D30 2.06689 0.00009 -0.00317 -0.00050 -0.00367 2.06322 D31 -3.03056 0.00012 0.00255 0.00265 0.00520 -3.02536 D32 -1.02103 -0.00008 0.00138 0.00191 0.00329 -1.01774 D33 1.12699 0.00016 0.00348 0.00302 0.00649 1.13349 D34 3.13653 -0.00004 0.00231 0.00228 0.00459 3.14111 D35 -1.00306 0.00012 0.00328 0.00274 0.00602 -0.99704 D36 1.00647 -0.00008 0.00211 0.00200 0.00412 1.01059 D37 -0.90829 -0.00006 0.00056 -0.00157 -0.00100 -0.90930 D38 2.26195 -0.00003 0.00363 -0.00281 0.00081 2.26276 D39 3.11410 -0.00006 -0.00159 -0.00031 -0.00189 3.11221 D40 0.00116 -0.00003 0.00148 -0.00156 -0.00008 0.00108 D41 1.09992 -0.00008 0.00032 -0.00190 -0.00155 1.09837 D42 -2.01302 -0.00005 0.00339 -0.00314 0.00026 -2.01276 D43 1.10943 0.00000 0.00285 0.00150 0.00435 1.11378 D44 -0.92706 -0.00009 0.00221 0.00271 0.00492 -0.92214 D45 -3.06678 -0.00008 0.00226 0.00172 0.00400 -3.06279 D46 -0.00454 0.00005 -0.00118 0.00092 -0.00027 -0.00481 D47 -3.10829 0.00005 0.00197 0.00021 0.00217 -3.10612 D48 3.10613 0.00002 -0.00446 0.00228 -0.00217 3.10395 D49 0.00238 0.00003 -0.00131 0.00158 0.00026 0.00264 D50 -0.06594 0.00007 -0.00313 -0.00299 -0.00614 -0.07208 D51 1.86960 0.00006 -0.00488 -0.00283 -0.00771 1.86189 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.026604 0.001800 NO RMS Displacement 0.007395 0.001200 NO Predicted change in Energy=-1.075355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.359325 -2.819264 -0.596054 2 6 0 -2.808229 -1.636579 -0.310507 3 6 0 -3.538996 -0.344472 -0.278476 4 6 0 -4.807530 -0.158882 -0.644697 5 1 0 -0.770315 -2.421531 -0.068443 6 1 0 -2.806822 -3.746553 -0.619886 7 6 0 -1.349230 -1.485867 0.034009 8 6 0 -2.658811 0.798441 0.232229 9 1 0 -5.305143 0.800257 -0.602085 10 6 0 -1.398750 0.838380 -0.594505 11 6 0 -0.742211 -0.329716 -0.691412 12 1 0 -3.181226 1.770043 0.333635 13 1 0 -1.084449 1.777137 -1.026332 14 1 0 0.193814 -0.479763 -1.216678 15 1 0 -4.405232 -2.945304 -0.836866 16 1 0 -5.445828 -0.951042 -1.011871 17 16 0 -1.385893 -0.939613 1.833383 18 8 0 -0.013666 -0.616766 2.196415 19 8 0 -2.318285 0.459879 1.597112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335661 0.000000 3 C 2.501546 1.484785 0.000000 4 C 3.029405 2.508480 1.333319 0.000000 5 H 2.671992 2.197234 3.467547 4.663770 0.000000 6 H 1.079672 2.132536 3.496683 4.107898 2.491412 7 C 2.493073 1.506680 2.489077 3.765816 1.105036 8 C 3.776846 2.499242 1.530292 2.510470 3.745002 9 H 4.109400 3.501109 2.129414 1.081380 5.588323 10 C 4.149966 2.862290 2.465698 3.552018 3.361352 11 C 3.613341 2.474148 2.827143 4.069175 2.182789 12 H 4.685913 3.486992 2.230213 2.706058 4.852159 13 H 5.146563 3.890665 3.329461 4.213686 4.317991 14 H 4.299214 3.342399 3.851285 5.044161 2.453253 15 H 1.080647 2.130783 2.797587 2.821864 3.751991 16 H 2.831369 2.814036 2.131151 1.081553 4.991273 17 S 3.650985 2.665533 3.074084 4.296280 2.488364 18 O 4.882859 3.890277 4.315921 5.591306 2.993205 19 O 4.080015 2.876489 2.378013 3.406598 3.670532 6 7 8 9 10 6 H 0.000000 7 C 2.768186 0.000000 8 C 4.626551 2.640522 0.000000 9 H 5.188006 4.613049 2.774735 0.000000 10 C 4.796344 2.408237 1.507594 3.906586 0.000000 11 C 3.992807 1.493784 2.408154 4.701613 1.343459 12 H 5.610901 3.747924 1.107796 2.515368 2.215099 13 H 5.800251 3.441166 2.240633 4.352992 1.080058 14 H 4.475700 2.226532 3.445374 5.679322 2.158902 15 H 1.801110 3.496789 4.267151 3.859298 4.838795 16 H 3.864309 4.261692 3.517945 1.804096 4.444667 17 S 3.989546 1.880820 2.684184 4.931447 3.009330 18 O 5.052607 2.686088 3.585753 6.151364 3.438770 19 O 4.779939 2.677365 1.446889 3.724734 2.406656 11 12 13 14 15 11 C 0.000000 12 H 3.377648 0.000000 13 H 2.160585 2.499207 0.000000 14 H 1.083771 4.342349 2.600728 0.000000 15 H 4.503352 5.010265 5.776240 5.232052 0.000000 16 H 4.755286 3.787230 5.144394 5.663003 2.256224 17 S 2.675984 3.579763 3.955954 3.465516 4.502159 18 O 2.992110 4.381808 4.154930 3.422136 5.823121 19 O 2.888738 2.014341 3.184333 3.887284 4.677057 16 17 18 19 16 H 0.000000 17 S 4.957688 0.000000 18 O 6.317690 1.455688 0.000000 19 O 4.310338 1.698163 2.613349 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 1.807092 -2.045863 0.016464 2 6 0 1.073754 -0.939518 0.165480 3 6 0 1.525031 0.431847 -0.181352 4 6 0 2.754091 0.771043 -0.571350 5 1 0 -0.657190 -1.967022 1.046336 6 1 0 1.460634 -3.033445 0.281683 7 6 0 -0.333926 -0.968050 0.701864 8 6 0 0.399068 1.458281 -0.038403 9 1 0 3.041665 1.783527 -0.819462 10 6 0 -0.177545 1.346043 1.350034 11 6 0 -0.544074 0.106912 1.717584 12 1 0 0.672819 2.486051 -0.348179 13 1 0 -0.289462 2.240332 1.945219 14 1 0 -1.003913 -0.154997 2.663370 15 1 0 2.814590 -2.043286 -0.374355 16 1 0 3.565110 0.063075 -0.675204 17 16 0 -1.367583 -0.424525 -0.772456 18 8 0 -2.731824 -0.271675 -0.288193 19 8 0 -0.611160 1.078426 -1.002061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639496 0.9798170 0.8644993 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2275397096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003163 0.000535 0.000460 Ang= 0.37 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) = -0.340795732536E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9990 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 -0.000108823 -0.000102487 -0.000212349 2 6 0.000308961 0.000059341 0.000251620 3 6 -0.000588433 0.000495737 -0.000105694 4 6 0.000472562 -0.000205025 0.000210072 5 1 -0.000122550 0.000128043 -0.000191765 6 1 -0.000069874 -0.000124721 0.000038467 7 6 0.000176966 -0.000262232 -0.000013263 8 6 -0.000142807 -0.000130219 0.000224401 9 1 -0.000002291 -0.000003401 -0.000072422 10 6 0.000250304 -0.000217475 -0.000011215 11 6 -0.000193142 0.000423428 0.000097724 12 1 -0.000109670 0.000087258 -0.000010775 13 1 -0.000009670 -0.000127199 -0.000138386 14 1 0.000011922 0.000038903 0.000078490 15 1 -0.000062625 -0.000126900 0.000028185 16 1 -0.000000446 0.000047457 -0.000077184 17 16 -0.000886791 0.000175802 -0.000199028 18 8 0.000477905 0.000220467 0.000233656 19 8 0.000598503 -0.000376777 -0.000130534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886791 RMS 0.000249901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557671 RMS 0.000125889 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.41D-05 DEPred=-1.08D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 4.0363D+00 1.3575D-01 Trust test= 1.31D+00 RLast= 4.52D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00269 0.01432 0.01799 0.01812 0.01853 Eigenvalues --- 0.01924 0.02029 0.02157 0.02742 0.03256 Eigenvalues --- 0.04371 0.04948 0.05876 0.06475 0.08081 Eigenvalues --- 0.08695 0.10155 0.12699 0.13413 0.14267 Eigenvalues --- 0.15195 0.15729 0.15988 0.16000 0.16026 Eigenvalues --- 0.16060 0.16218 0.19327 0.21194 0.24023 Eigenvalues --- 0.25009 0.29721 0.33628 0.33719 0.33773 Eigenvalues --- 0.34337 0.35337 0.37198 0.37227 0.37230 Eigenvalues --- 0.37300 0.38755 0.41201 0.42261 0.42814 Eigenvalues --- 0.51392 0.54976 0.62219 0.67731 0.75030 Eigenvalues --- 0.89815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.15531956D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09584 0.19745 -0.70688 0.32030 0.09328 Iteration 1 RMS(Cart)= 0.00422483 RMS(Int)= 0.00001843 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00001749 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52403 0.00044 0.00019 0.00013 0.00032 2.52435 R2 2.04029 0.00007 -0.00002 0.00012 0.00010 2.04038 R3 2.04213 0.00007 0.00009 0.00008 0.00017 2.04230 R4 2.80584 0.00023 0.00077 0.00015 0.00093 2.80676 R5 2.84721 0.00000 0.00030 -0.00009 0.00021 2.84743 R6 2.51961 -0.00049 -0.00061 0.00003 -0.00058 2.51903 R7 2.89183 -0.00006 -0.00062 0.00007 -0.00054 2.89129 R8 2.04351 0.00000 -0.00003 0.00006 0.00003 2.04354 R9 2.04384 -0.00001 0.00004 0.00001 0.00005 2.04389 R10 2.08822 -0.00015 0.00047 -0.00063 -0.00016 2.08805 R11 2.82284 0.00003 0.00031 -0.00007 0.00024 2.82308 R12 3.55424 0.00009 -0.00037 0.00036 -0.00001 3.55422 R13 2.84894 0.00010 -0.00051 0.00025 -0.00025 2.84869 R14 2.09343 0.00013 0.00101 -0.00032 0.00069 2.09412 R15 2.73422 -0.00009 -0.00057 0.00054 -0.00003 2.73419 R16 2.53877 -0.00039 0.00018 -0.00055 -0.00037 2.53840 R17 2.04101 -0.00006 0.00004 -0.00012 -0.00008 2.04093 R18 2.04803 -0.00003 0.00004 -0.00006 -0.00002 2.04801 R19 2.75085 0.00056 0.00012 0.00054 0.00066 2.75151 R20 3.20906 -0.00047 -0.00145 -0.00064 -0.00211 3.20696 A1 2.15804 0.00007 0.00052 0.00022 0.00073 2.15877 A2 2.15346 0.00008 0.00038 0.00020 0.00058 2.15405 A3 1.97164 -0.00015 -0.00091 -0.00037 -0.00128 1.97035 A4 2.17987 -0.00006 -0.00062 -0.00023 -0.00087 2.17900 A5 2.13768 0.00013 0.00084 -0.00015 0.00067 2.13834 A6 1.96559 -0.00007 -0.00024 0.00038 0.00019 1.96578 A7 2.19378 -0.00010 -0.00053 -0.00012 -0.00067 2.19311 A8 1.95418 -0.00004 -0.00012 -0.00038 -0.00045 1.95373 A9 2.13523 0.00014 0.00065 0.00049 0.00111 2.13634 A10 2.15369 0.00001 0.00019 0.00011 0.00031 2.15400 A11 2.15650 0.00003 0.00023 0.00013 0.00037 2.15688 A12 1.97299 -0.00005 -0.00045 -0.00024 -0.00068 1.97231 A13 1.98385 -0.00005 -0.00130 -0.00021 -0.00151 1.98235 A14 1.93894 0.00003 0.00038 0.00060 0.00098 1.93992 A15 1.80178 -0.00002 -0.00055 -0.00048 -0.00102 1.80076 A16 1.97951 0.00000 -0.00063 0.00014 -0.00049 1.97902 A17 1.92285 0.00013 0.00277 0.00062 0.00338 1.92623 A18 1.82113 -0.00009 -0.00049 -0.00077 -0.00125 1.81989 A19 1.89390 0.00001 0.00025 -0.00069 -0.00044 1.89345 A20 1.99802 -0.00006 -0.00027 0.00003 -0.00025 1.99778 A21 1.84983 0.00003 0.00027 0.00020 0.00049 1.85032 A22 2.00547 0.00003 0.00059 0.00017 0.00076 2.00623 A23 1.90370 -0.00010 -0.00048 -0.00021 -0.00067 1.90303 A24 1.80273 0.00009 -0.00044 0.00056 0.00010 1.80283 A25 2.00973 0.00001 -0.00034 0.00010 -0.00022 2.00952 A26 2.07773 0.00010 0.00086 0.00026 0.00111 2.07884 A27 2.19527 -0.00011 -0.00057 -0.00031 -0.00089 2.19437 A28 2.02565 0.00009 0.00029 0.00033 0.00064 2.02629 A29 2.07051 -0.00003 0.00033 -0.00036 -0.00003 2.07048 A30 2.18635 -0.00006 -0.00065 0.00002 -0.00064 2.18570 A31 1.85941 0.00013 -0.00070 0.00120 0.00049 1.85991 A32 1.68801 -0.00001 -0.00012 -0.00028 -0.00033 1.68768 A33 1.94927 -0.00013 -0.00114 -0.00036 -0.00152 1.94775 A34 2.04127 0.00015 0.00067 0.00067 0.00144 2.04271 D1 3.13433 0.00004 0.00077 0.00233 0.00310 3.13743 D2 -0.01981 0.00007 -0.00066 0.00238 0.00172 -0.01809 D3 0.00327 -0.00006 0.00117 -0.00305 -0.00188 0.00139 D4 3.13232 -0.00004 -0.00026 -0.00300 -0.00326 3.12906 D5 -0.11341 -0.00002 -0.00117 -0.00585 -0.00702 -0.12043 D6 3.03091 0.00001 -0.00213 -0.00336 -0.00548 3.02543 D7 3.03965 -0.00005 0.00014 -0.00589 -0.00577 3.03388 D8 -0.09922 -0.00002 -0.00081 -0.00341 -0.00423 -0.10345 D9 0.09740 0.00006 0.00417 0.00251 0.00668 0.10408 D10 2.35509 0.00005 0.00252 0.00305 0.00557 2.36066 D11 -1.98530 -0.00006 0.00183 0.00217 0.00403 -1.98128 D12 -3.05534 0.00009 0.00290 0.00255 0.00545 -3.04989 D13 -0.79765 0.00007 0.00125 0.00309 0.00434 -0.79331 D14 1.14515 -0.00003 0.00056 0.00221 0.00279 1.14794 D15 3.13688 0.00007 0.00020 0.00201 0.00221 3.13909 D16 -0.00139 -0.00005 -0.00182 0.00026 -0.00155 -0.00294 D17 -0.00770 0.00004 0.00124 -0.00072 0.00051 -0.00719 D18 3.13722 -0.00008 -0.00077 -0.00247 -0.00325 3.13397 D19 0.93967 -0.00001 0.00086 0.00223 0.00309 0.94276 D20 -3.07771 -0.00001 0.00166 0.00189 0.00354 -3.07417 D21 -1.10285 0.00009 0.00116 0.00271 0.00384 -1.09901 D22 -2.19930 0.00001 -0.00005 0.00462 0.00458 -2.19473 D23 0.06650 0.00002 0.00075 0.00428 0.00503 0.07153 D24 2.04137 0.00011 0.00024 0.00510 0.00532 2.04669 D25 0.88949 -0.00003 -0.00125 -0.00153 -0.00278 0.88670 D26 -2.28957 -0.00002 -0.00210 -0.00157 -0.00366 -2.29323 D27 -3.13371 -0.00007 -0.00324 -0.00117 -0.00443 -3.13814 D28 -0.02958 -0.00007 -0.00409 -0.00121 -0.00531 -0.03489 D29 -1.04091 0.00003 -0.00053 -0.00084 -0.00139 -1.04230 D30 2.06322 0.00003 -0.00137 -0.00088 -0.00226 2.06095 D31 -3.02536 0.00004 0.00082 0.00101 0.00182 -3.02354 D32 -1.01774 -0.00007 -0.00064 0.00084 0.00018 -1.01755 D33 1.13349 0.00004 0.00126 0.00123 0.00248 1.13597 D34 3.14111 -0.00007 -0.00020 0.00105 0.00085 -3.14123 D35 -0.99704 0.00003 0.00082 0.00119 0.00201 -0.99503 D36 1.01059 -0.00008 -0.00064 0.00101 0.00037 1.01096 D37 -0.90930 -0.00006 -0.00091 -0.00079 -0.00170 -0.91100 D38 2.26276 -0.00006 0.00082 -0.00233 -0.00152 2.26124 D39 3.11221 -0.00001 -0.00124 -0.00036 -0.00159 3.11061 D40 0.00108 -0.00002 0.00049 -0.00190 -0.00141 -0.00033 D41 1.09837 -0.00007 -0.00071 -0.00103 -0.00172 1.09665 D42 -2.01276 -0.00007 0.00101 -0.00257 -0.00154 -2.01430 D43 1.11378 -0.00002 -0.00077 0.00078 0.00002 1.11380 D44 -0.92214 0.00000 -0.00096 0.00158 0.00061 -0.92153 D45 -3.06279 -0.00004 -0.00116 0.00116 0.00000 -3.06278 D46 -0.00481 0.00004 0.00100 0.00054 0.00153 -0.00328 D47 -3.10612 0.00003 0.00188 0.00059 0.00246 -3.10366 D48 3.10395 0.00006 -0.00084 0.00222 0.00138 3.10533 D49 0.00264 0.00005 0.00004 0.00226 0.00231 0.00494 D50 -0.07208 0.00006 0.00091 -0.00149 -0.00060 -0.07267 D51 1.86189 0.00017 -0.00025 -0.00038 -0.00063 1.86127 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.016955 0.001800 NO RMS Displacement 0.004224 0.001200 NO Predicted change in Energy=-5.068777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361224 -2.819646 -0.591900 2 6 0 -2.808160 -1.636785 -0.310113 3 6 0 -3.538994 -0.344138 -0.278680 4 6 0 -4.806035 -0.158660 -0.648987 5 1 0 -0.770268 -2.421413 -0.076146 6 1 0 -2.810813 -3.748301 -0.613086 7 6 0 -1.348424 -1.485993 0.031731 8 6 0 -2.659263 0.797621 0.234520 9 1 0 -5.303871 0.800491 -0.608910 10 6 0 -1.399877 0.839703 -0.592894 11 6 0 -0.742438 -0.327549 -0.691147 12 1 0 -3.182570 1.768835 0.339002 13 1 0 -1.085832 1.778667 -1.024351 14 1 0 0.194513 -0.475172 -1.215428 15 1 0 -4.408279 -2.946040 -0.827894 16 1 0 -5.442627 -0.950115 -1.020695 17 16 0 -1.383623 -0.942209 1.831875 18 8 0 -0.011503 -0.616311 2.193973 19 8 0 -2.316839 0.455799 1.598097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335831 0.000000 3 C 2.501570 1.485275 0.000000 4 C 3.028463 2.508225 1.333012 0.000000 5 H 2.671638 2.196221 3.467267 4.662147 0.000000 6 H 1.079723 2.133143 3.497200 4.107034 2.492542 7 C 2.493774 1.506793 2.489736 3.765669 1.104949 8 C 3.776287 2.499025 1.530004 2.510714 3.745263 9 H 4.108474 3.501167 2.129324 1.081396 5.587313 10 C 4.151834 2.862905 2.464961 3.549899 3.361297 11 C 3.616413 2.475176 2.826859 4.067324 2.182491 12 H 4.685366 3.487088 2.230073 2.706843 4.852806 13 H 5.148680 3.891255 3.328713 4.211181 4.317331 14 H 4.304487 3.344396 3.851460 5.042471 2.452879 15 H 1.080737 2.131343 2.797711 2.821295 3.751731 16 H 2.830415 2.813691 2.131106 1.081582 4.988770 17 S 3.648337 2.664556 3.075347 4.299015 2.490943 18 O 4.882254 3.890130 4.316397 5.592799 2.997926 19 O 4.076195 2.874295 2.378204 3.409258 3.670603 6 7 8 9 10 6 H 0.000000 7 C 2.769912 0.000000 8 C 4.626750 2.640893 0.000000 9 H 5.187183 4.613458 2.775848 0.000000 10 C 4.800098 2.408665 1.507461 3.904224 0.000000 11 C 3.998227 1.493910 2.407713 4.699565 1.343263 12 H 5.611013 3.748655 1.108162 2.517170 2.215787 13 H 5.804488 3.441260 2.241181 4.349859 1.080015 14 H 4.484214 2.226616 3.444762 5.676919 2.158362 15 H 1.800462 3.497628 4.266471 3.858307 4.841235 16 H 3.862956 4.261134 3.518133 1.803731 4.441879 17 S 3.986084 1.880813 2.684364 4.935867 3.009150 18 O 5.052236 2.686819 3.584591 6.154075 3.437178 19 O 4.775752 2.676171 1.446872 3.729886 2.405961 11 12 13 14 15 11 C 0.000000 12 H 3.377910 0.000000 13 H 2.159881 2.501028 0.000000 14 H 1.083762 4.342408 2.599151 0.000000 15 H 4.507060 5.009397 5.779282 5.238422 0.000000 16 H 4.752680 3.788050 5.140810 5.660463 2.256271 17 S 2.674802 3.579754 3.955992 3.463335 4.498695 18 O 2.990245 4.380126 4.153036 3.418535 5.821594 19 O 2.886696 2.014664 3.184744 3.884523 4.672479 16 17 18 19 16 H 0.000000 17 S 4.961122 0.000000 18 O 6.320018 1.456035 0.000000 19 O 4.313376 1.697048 2.611334 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 1.805498 -2.046319 0.019262 2 6 0 1.073167 -0.939119 0.168397 3 6 0 1.525736 0.431374 -0.182277 4 6 0 2.756270 0.768309 -0.568521 5 1 0 -0.654316 -1.962348 1.058448 6 1 0 1.458721 -3.033934 0.284148 7 6 0 -0.333941 -0.965070 0.706727 8 6 0 0.399362 1.457806 -0.045773 9 1 0 3.046148 1.779846 -0.817880 10 6 0 -0.177357 1.352743 1.343038 11 6 0 -0.544853 0.115789 1.716196 12 1 0 0.672907 2.484090 -0.361901 13 1 0 -0.289118 2.249314 1.934732 14 1 0 -1.006915 -0.140409 2.662452 15 1 0 2.811494 -2.045845 -0.375661 16 1 0 3.568015 0.060059 -0.664810 17 16 0 -1.367870 -0.428531 -0.769951 18 8 0 -2.731990 -0.270257 -0.286045 19 8 0 -0.611049 1.071837 -1.006781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652618 0.9799475 0.8642740 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2430623568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001923 0.000078 0.000178 Ang= 0.22 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) = -0.340852200393E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9990 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 -0.000052642 -0.000044062 0.000143621 2 6 0.000075818 0.000073674 0.000160526 3 6 -0.000154920 0.000051845 -0.000072387 4 6 0.000171841 -0.000021743 -0.000105727 5 1 -0.000033751 0.000146318 0.000009084 6 1 0.000015085 -0.000028512 -0.000067917 7 6 0.000026250 -0.000190827 -0.000217786 8 6 -0.000252461 0.000078755 0.000195087 9 1 -0.000011261 -0.000001242 0.000027876 10 6 0.000192485 -0.000024074 -0.000030913 11 6 -0.000089610 0.000099486 0.000039231 12 1 0.000022847 -0.000051313 -0.000014905 13 1 -0.000059469 -0.000042262 -0.000083687 14 1 0.000012805 -0.000022987 0.000023454 15 1 0.000001832 -0.000017021 -0.000068483 16 1 -0.000005814 0.000005330 0.000020576 17 16 -0.000353260 -0.000033255 -0.000094896 18 8 0.000249069 0.000063719 0.000162917 19 8 0.000245156 -0.000041830 -0.000025671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353260 RMS 0.000112984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289493 RMS 0.000050480 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -5.65D-06 DEPred=-5.07D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 4.0363D+00 7.3325D-02 Trust test= 1.11D+00 RLast= 2.44D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00251 0.01443 0.01695 0.01799 0.01812 Eigenvalues --- 0.01952 0.02069 0.02467 0.02511 0.03055 Eigenvalues --- 0.04347 0.05305 0.05901 0.06332 0.08206 Eigenvalues --- 0.08686 0.10205 0.12649 0.12820 0.14311 Eigenvalues --- 0.15179 0.15715 0.15980 0.15999 0.16005 Eigenvalues --- 0.16058 0.16347 0.19250 0.21181 0.24267 Eigenvalues --- 0.25025 0.29725 0.33702 0.33759 0.34149 Eigenvalues --- 0.34154 0.35836 0.37090 0.37229 0.37233 Eigenvalues --- 0.37277 0.38506 0.41035 0.42205 0.42903 Eigenvalues --- 0.51050 0.56165 0.62091 0.68147 0.75112 Eigenvalues --- 0.87245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.10660079D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10679 0.09132 -0.27738 0.01226 0.06701 Iteration 1 RMS(Cart)= 0.00130201 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52435 0.00009 -0.00036 0.00064 0.00028 2.52463 R2 2.04038 0.00003 0.00002 0.00010 0.00012 2.04050 R3 2.04230 0.00002 0.00003 0.00007 0.00009 2.04239 R4 2.80676 0.00003 0.00039 -0.00001 0.00038 2.80715 R5 2.84743 -0.00006 0.00005 -0.00014 -0.00009 2.84734 R6 2.51903 -0.00013 0.00018 -0.00057 -0.00039 2.51864 R7 2.89129 0.00001 0.00000 -0.00012 -0.00012 2.89117 R8 2.04354 0.00001 0.00005 -0.00001 0.00004 2.04358 R9 2.04389 -0.00001 0.00005 -0.00004 0.00001 2.04390 R10 2.08805 -0.00014 -0.00012 -0.00031 -0.00043 2.08762 R11 2.82308 -0.00002 0.00019 -0.00011 0.00008 2.82316 R12 3.55422 0.00007 -0.00015 0.00028 0.00013 3.55436 R13 2.84869 0.00013 0.00008 0.00013 0.00020 2.84889 R14 2.09412 -0.00006 0.00035 -0.00031 0.00004 2.09416 R15 2.73419 0.00001 -0.00023 0.00001 -0.00023 2.73397 R16 2.53840 -0.00008 0.00015 -0.00044 -0.00029 2.53811 R17 2.04093 -0.00002 -0.00001 -0.00009 -0.00010 2.04083 R18 2.04801 0.00000 0.00002 -0.00001 0.00001 2.04802 R19 2.75151 0.00029 0.00031 0.00021 0.00052 2.75203 R20 3.20696 -0.00007 -0.00054 -0.00035 -0.00090 3.20606 A1 2.15877 0.00001 0.00019 0.00010 0.00028 2.15906 A2 2.15405 0.00002 0.00021 0.00013 0.00034 2.15439 A3 1.97035 -0.00003 -0.00040 -0.00025 -0.00065 1.96970 A4 2.17900 0.00001 -0.00031 0.00005 -0.00026 2.17873 A5 2.13834 -0.00003 0.00023 -0.00008 0.00015 2.13849 A6 1.96578 0.00002 0.00007 0.00003 0.00013 1.96591 A7 2.19311 -0.00001 -0.00031 0.00006 -0.00026 2.19285 A8 1.95373 -0.00002 -0.00004 -0.00017 -0.00019 1.95353 A9 2.13634 0.00003 0.00036 0.00011 0.00045 2.13679 A10 2.15400 0.00000 0.00014 -0.00003 0.00011 2.15411 A11 2.15688 0.00001 0.00018 0.00002 0.00020 2.15708 A12 1.97231 0.00000 -0.00032 0.00001 -0.00031 1.97200 A13 1.98235 0.00002 -0.00031 0.00005 -0.00025 1.98209 A14 1.93992 0.00000 -0.00001 0.00023 0.00023 1.94014 A15 1.80076 -0.00002 -0.00034 -0.00039 -0.00073 1.80003 A16 1.97902 -0.00001 -0.00024 0.00003 -0.00021 1.97881 A17 1.92623 0.00000 0.00104 0.00004 0.00108 1.92731 A18 1.81989 0.00001 -0.00008 -0.00002 -0.00010 1.81978 A19 1.89345 -0.00005 -0.00003 -0.00078 -0.00081 1.89265 A20 1.99778 0.00001 -0.00029 0.00020 -0.00010 1.99768 A21 1.85032 0.00002 0.00032 0.00058 0.00090 1.85122 A22 2.00623 0.00001 0.00010 0.00009 0.00019 2.00641 A23 1.90303 -0.00002 -0.00046 0.00009 -0.00037 1.90266 A24 1.80283 0.00004 0.00038 -0.00006 0.00031 1.80314 A25 2.00952 -0.00001 -0.00014 -0.00004 -0.00017 2.00934 A26 2.07884 0.00001 0.00040 0.00003 0.00043 2.07927 A27 2.19437 0.00000 -0.00026 0.00004 -0.00023 2.19415 A28 2.02629 0.00004 0.00024 0.00017 0.00042 2.02671 A29 2.07048 -0.00005 -0.00009 -0.00021 -0.00030 2.07018 A30 2.18570 0.00001 -0.00015 0.00003 -0.00012 2.18559 A31 1.85991 0.00010 0.00030 0.00048 0.00078 1.86068 A32 1.68768 -0.00001 0.00007 -0.00025 -0.00016 1.68753 A33 1.94775 -0.00003 -0.00060 -0.00020 -0.00080 1.94694 A34 2.04271 0.00004 0.00038 0.00035 0.00077 2.04347 D1 3.13743 -0.00007 -0.00068 -0.00247 -0.00315 3.13428 D2 -0.01809 -0.00004 0.00004 -0.00190 -0.00186 -0.01995 D3 0.00139 0.00003 0.00021 0.00151 0.00172 0.00311 D4 3.12906 0.00007 0.00093 0.00208 0.00301 3.13207 D5 -0.12043 -0.00001 0.00086 -0.00303 -0.00217 -0.12259 D6 3.02543 -0.00001 0.00104 -0.00200 -0.00096 3.02447 D7 3.03388 -0.00005 0.00020 -0.00354 -0.00334 3.03054 D8 -0.10345 -0.00004 0.00039 -0.00252 -0.00213 -0.10558 D9 0.10408 -0.00001 0.00004 0.00105 0.00108 0.10516 D10 2.36066 -0.00001 -0.00057 0.00134 0.00077 2.36144 D11 -1.98128 -0.00001 -0.00084 0.00122 0.00038 -1.98090 D12 -3.04989 0.00002 0.00067 0.00155 0.00222 -3.04767 D13 -0.79331 0.00002 0.00007 0.00185 0.00191 -0.79139 D14 1.14794 0.00002 -0.00021 0.00172 0.00152 1.14946 D15 3.13909 -0.00002 0.00042 -0.00101 -0.00059 3.13850 D16 -0.00294 0.00002 -0.00053 0.00174 0.00120 -0.00174 D17 -0.00719 -0.00003 0.00022 -0.00214 -0.00192 -0.00911 D18 3.13397 0.00001 -0.00074 0.00061 -0.00013 3.13384 D19 0.94276 0.00002 -0.00011 0.00201 0.00190 0.94466 D20 -3.07417 -0.00001 -0.00023 0.00161 0.00137 -3.07280 D21 -1.09901 0.00006 0.00028 0.00199 0.00225 -1.09676 D22 -2.19473 0.00003 0.00007 0.00299 0.00307 -2.19166 D23 0.07153 0.00000 -0.00005 0.00259 0.00254 0.07407 D24 2.04669 0.00006 0.00046 0.00297 0.00342 2.05011 D25 0.88670 -0.00001 -0.00085 -0.00057 -0.00141 0.88529 D26 -2.29323 0.00000 -0.00057 -0.00080 -0.00136 -2.29459 D27 -3.13814 0.00000 -0.00149 -0.00026 -0.00174 -3.13988 D28 -0.03489 0.00001 -0.00120 -0.00049 -0.00169 -0.03658 D29 -1.04230 0.00001 -0.00040 -0.00020 -0.00061 -1.04291 D30 2.06095 0.00001 -0.00012 -0.00043 -0.00056 2.06039 D31 -3.02354 -0.00001 -0.00038 0.00019 -0.00019 -3.02374 D32 -1.01755 -0.00002 -0.00091 0.00000 -0.00091 -1.01846 D33 1.13597 -0.00002 -0.00034 0.00033 -0.00001 1.13596 D34 -3.14123 -0.00004 -0.00087 0.00015 -0.00073 3.14123 D35 -0.99503 -0.00002 -0.00056 0.00028 -0.00027 -0.99531 D36 1.01096 -0.00003 -0.00109 0.00010 -0.00099 1.00997 D37 -0.91100 -0.00003 -0.00069 -0.00080 -0.00149 -0.91249 D38 2.26124 -0.00004 -0.00085 -0.00167 -0.00252 2.25872 D39 3.11061 0.00000 -0.00035 -0.00046 -0.00080 3.10981 D40 -0.00033 -0.00002 -0.00051 -0.00133 -0.00183 -0.00216 D41 1.09665 -0.00004 -0.00058 -0.00048 -0.00106 1.09559 D42 -2.01430 -0.00005 -0.00073 -0.00136 -0.00209 -2.01638 D43 1.11380 -0.00005 -0.00145 -0.00013 -0.00158 1.11222 D44 -0.92153 0.00000 -0.00136 0.00043 -0.00093 -0.92246 D45 -3.06278 -0.00002 -0.00146 0.00033 -0.00114 -3.06392 D46 -0.00328 0.00002 0.00105 0.00026 0.00131 -0.00196 D47 -3.10366 0.00002 0.00074 0.00052 0.00126 -3.10241 D48 3.10533 0.00004 0.00123 0.00120 0.00243 3.10776 D49 0.00494 0.00004 0.00092 0.00145 0.00238 0.00732 D50 -0.07267 0.00004 0.00165 -0.00028 0.00137 -0.07131 D51 1.86127 0.00014 0.00185 0.00009 0.00194 1.86320 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004479 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-1.660982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361894 -2.819799 -0.589775 2 6 0 -2.808290 -1.636876 -0.308610 3 6 0 -3.539020 -0.343917 -0.278037 4 6 0 -4.805122 -0.158386 -0.650774 5 1 0 -0.770330 -2.421182 -0.077895 6 1 0 -2.811539 -3.748507 -0.613227 7 6 0 -1.348231 -1.486068 0.031641 8 6 0 -2.659364 0.797525 0.235800 9 1 0 -5.303347 0.800595 -0.610900 10 6 0 -1.400746 0.839838 -0.592966 11 6 0 -0.742964 -0.327060 -0.691023 12 1 0 -3.182853 1.768589 0.340998 13 1 0 -1.087846 1.778269 -1.026275 14 1 0 0.194108 -0.474280 -1.215207 15 1 0 -4.408672 -2.946048 -0.827299 16 1 0 -5.441425 -0.949808 -1.023066 17 16 0 -1.382842 -0.942847 1.832040 18 8 0 -0.010707 -0.616585 2.194865 19 8 0 -2.315041 0.455332 1.598679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335978 0.000000 3 C 2.501708 1.485477 0.000000 4 C 3.028158 2.508056 1.332804 0.000000 5 H 2.671539 2.195824 3.467092 4.661328 0.000000 6 H 1.079787 2.133492 3.497543 4.106671 2.492971 7 C 2.493959 1.506746 2.489973 3.765438 1.104720 8 C 3.776262 2.498974 1.529939 2.510788 3.745255 9 H 4.108155 3.501137 2.129215 1.081417 5.586787 10 C 4.151994 2.862892 2.464279 3.548178 3.361097 11 C 3.617014 2.475364 2.826441 4.065857 2.182206 12 H 4.685264 3.487044 2.229965 2.707139 4.852826 13 H 5.148209 3.890782 3.327430 4.208298 4.316901 14 H 4.305552 3.344837 3.851172 5.040899 2.452356 15 H 1.080787 2.131711 2.798047 2.821239 3.751616 16 H 2.830027 2.813523 2.131036 1.081587 4.987726 17 S 3.647572 2.663824 3.075751 4.300202 2.491686 18 O 4.882502 3.890353 4.317243 5.594106 2.999840 19 O 4.075747 2.873740 2.378862 3.411332 3.670336 6 7 8 9 10 6 H 0.000000 7 C 2.770515 0.000000 8 C 4.627139 2.641127 0.000000 9 H 5.186853 4.613527 2.776249 0.000000 10 C 4.800381 2.408886 1.507568 3.902840 0.000000 11 C 3.998919 1.493951 2.407547 4.698417 1.343110 12 H 5.611307 3.748911 1.108184 2.517860 2.216026 13 H 5.804048 3.441349 2.241508 4.347279 1.079961 14 H 4.485181 2.226467 3.444591 5.675606 2.158158 15 H 1.800167 3.497944 4.266684 3.858057 4.841019 16 H 3.862251 4.260776 3.518207 1.803568 4.440147 17 S 3.986507 1.880884 2.684471 4.937399 3.009806 18 O 5.053610 2.687845 3.585112 6.155710 3.438805 19 O 4.776118 2.675699 1.446753 3.732482 2.405636 11 12 13 14 15 11 C 0.000000 12 H 3.377850 0.000000 13 H 2.159571 2.501716 0.000000 14 H 1.083765 4.342361 2.598668 0.000000 15 H 4.507225 5.009526 5.778118 5.238863 0.000000 16 H 4.751168 3.788337 5.137710 5.658822 2.256075 17 S 2.674786 3.579822 3.957455 3.462952 4.498949 18 O 2.991383 4.380455 4.155875 3.419179 5.822540 19 O 2.885533 2.014820 3.185365 3.883035 4.673119 16 17 18 19 16 H 0.000000 17 S 4.962234 0.000000 18 O 6.321298 1.456312 0.000000 19 O 4.315349 1.696572 2.610441 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 1.804630 -2.046798 0.019280 2 6 0 1.072596 -0.939177 0.168077 3 6 0 1.525870 0.431035 -0.183639 4 6 0 2.756982 0.767048 -0.568122 5 1 0 -0.653221 -1.960418 1.062653 6 1 0 1.458933 -3.034006 0.287335 7 6 0 -0.333736 -0.964022 0.708351 8 6 0 0.399603 1.457690 -0.048667 9 1 0 3.047564 1.778060 -0.818878 10 6 0 -0.175377 1.354862 1.341149 11 6 0 -0.543588 0.118799 1.715998 12 1 0 0.673150 2.483362 -0.366851 13 1 0 -0.284643 2.251817 1.932628 14 1 0 -1.005650 -0.135690 2.662719 15 1 0 2.811125 -2.047019 -0.374507 16 1 0 3.568556 0.058420 -0.663124 17 16 0 -1.368494 -0.429610 -0.768606 18 8 0 -2.732877 -0.269941 -0.285069 19 8 0 -0.612347 1.070267 -1.007287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6656610 0.9798613 0.8640473 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2397232155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000602 -0.000207 0.000128 Ang= 0.07 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) = -0.340867554478E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9990 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 0.000088723 0.000111137 -0.000136797 2 6 -0.000097282 -0.000039286 0.000017263 3 6 0.000115784 -0.000151368 0.000045333 4 6 -0.000121093 0.000029986 -0.000032244 5 1 0.000036051 0.000064577 0.000064802 6 1 0.000008602 0.000008636 0.000071941 7 6 -0.000016507 -0.000059912 -0.000130123 8 6 -0.000185343 0.000111285 0.000058305 9 1 0.000009403 0.000015246 -0.000016080 10 6 0.000071710 0.000100496 -0.000031545 11 6 0.000009055 -0.000105377 0.000003043 12 1 0.000050658 -0.000063957 0.000014936 13 1 -0.000046769 0.000013861 -0.000021113 14 1 0.000014754 -0.000031138 -0.000007140 15 1 0.000001548 0.000016444 0.000074370 16 1 0.000012458 -0.000000646 -0.000016537 17 16 0.000009235 -0.000099522 -0.000019488 18 8 0.000020457 -0.000035655 0.000051753 19 8 0.000018559 0.000115193 0.000009319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185343 RMS 0.000068154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163584 RMS 0.000037963 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -1.54D-06 DEPred=-1.66D-06 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 4.0363D+00 3.8929D-02 Trust test= 9.24D-01 RLast= 1.30D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00239 0.01185 0.01499 0.01799 0.01812 Eigenvalues --- 0.01962 0.01980 0.02366 0.02958 0.03793 Eigenvalues --- 0.04341 0.05147 0.06018 0.06422 0.08229 Eigenvalues --- 0.08683 0.10195 0.12477 0.12967 0.14262 Eigenvalues --- 0.14981 0.15863 0.15992 0.15998 0.16003 Eigenvalues --- 0.16078 0.16387 0.19249 0.21184 0.24704 Eigenvalues --- 0.24993 0.30031 0.33607 0.33706 0.33784 Eigenvalues --- 0.34335 0.35262 0.37162 0.37229 0.37234 Eigenvalues --- 0.37275 0.39062 0.41087 0.42044 0.42710 Eigenvalues --- 0.51242 0.61501 0.62194 0.69696 0.76169 Eigenvalues --- 0.86263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.46059729D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76543 0.43657 -0.18727 -0.09917 0.08444 Iteration 1 RMS(Cart)= 0.00083067 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52463 -0.00016 -0.00012 -0.00012 -0.00023 2.52440 R2 2.04050 0.00000 0.00002 0.00001 0.00003 2.04053 R3 2.04239 -0.00002 0.00001 -0.00003 -0.00002 2.04238 R4 2.80715 -0.00005 0.00013 -0.00011 0.00001 2.80716 R5 2.84734 -0.00002 0.00004 -0.00012 -0.00008 2.84726 R6 2.51864 0.00012 0.00007 0.00013 0.00020 2.51883 R7 2.89117 0.00004 0.00009 0.00003 0.00012 2.89129 R8 2.04358 0.00001 0.00002 0.00001 0.00004 2.04362 R9 2.04390 0.00000 0.00002 -0.00001 0.00001 2.04391 R10 2.08762 -0.00004 -0.00009 -0.00014 -0.00024 2.08738 R11 2.82316 -0.00003 0.00008 -0.00008 0.00000 2.82316 R12 3.55436 0.00002 -0.00013 0.00023 0.00010 3.55446 R13 2.84889 0.00009 0.00011 0.00017 0.00028 2.84917 R14 2.09416 -0.00008 0.00011 -0.00026 -0.00016 2.09401 R15 2.73397 0.00003 -0.00009 0.00001 -0.00008 2.73389 R16 2.53811 0.00012 -0.00002 0.00010 0.00009 2.53820 R17 2.04083 0.00001 -0.00002 -0.00001 -0.00003 2.04080 R18 2.04802 0.00002 -0.00001 0.00005 0.00004 2.04805 R19 2.75203 0.00002 0.00014 0.00004 0.00018 2.75221 R20 3.20606 0.00011 0.00001 -0.00004 -0.00003 3.20603 A1 2.15906 -0.00002 0.00004 -0.00007 -0.00003 2.15903 A2 2.15439 -0.00001 0.00008 -0.00003 0.00005 2.15443 A3 1.96970 0.00004 -0.00010 0.00011 0.00000 1.96970 A4 2.17873 0.00002 -0.00006 0.00008 0.00002 2.17875 A5 2.13849 -0.00006 0.00005 -0.00019 -0.00014 2.13835 A6 1.96591 0.00005 0.00000 0.00010 0.00012 1.96603 A7 2.19285 0.00003 -0.00013 0.00015 0.00001 2.19286 A8 1.95353 0.00000 0.00008 -0.00012 -0.00003 1.95350 A9 2.13679 -0.00003 0.00005 -0.00003 0.00002 2.13681 A10 2.15411 -0.00001 0.00004 -0.00003 0.00001 2.15411 A11 2.15708 -0.00001 0.00006 -0.00002 0.00004 2.15712 A12 1.97200 0.00001 -0.00010 0.00005 -0.00005 1.97195 A13 1.98209 0.00004 0.00004 0.00023 0.00027 1.98236 A14 1.94014 -0.00001 -0.00021 0.00018 -0.00003 1.94011 A15 1.80003 -0.00002 -0.00001 -0.00033 -0.00034 1.79969 A16 1.97881 -0.00001 -0.00009 0.00012 0.00003 1.97885 A17 1.92731 -0.00004 0.00015 -0.00036 -0.00021 1.92710 A18 1.81978 0.00005 0.00016 0.00008 0.00023 1.82001 A19 1.89265 -0.00003 0.00015 -0.00057 -0.00042 1.89223 A20 1.99768 0.00003 -0.00020 0.00028 0.00007 1.99775 A21 1.85122 0.00000 0.00009 0.00034 0.00043 1.85164 A22 2.00641 0.00000 -0.00006 0.00004 -0.00002 2.00639 A23 1.90266 0.00001 -0.00028 0.00015 -0.00013 1.90253 A24 1.80314 0.00000 0.00032 -0.00017 0.00014 1.80328 A25 2.00934 -0.00002 -0.00002 -0.00005 -0.00006 2.00928 A26 2.07927 -0.00003 0.00011 -0.00015 -0.00004 2.07923 A27 2.19415 0.00005 -0.00009 0.00022 0.00013 2.19427 A28 2.02671 0.00000 0.00009 0.00002 0.00011 2.02682 A29 2.07018 -0.00003 -0.00006 -0.00015 -0.00021 2.06997 A30 2.18559 0.00003 -0.00001 0.00012 0.00011 2.18570 A31 1.86068 0.00003 0.00024 0.00019 0.00043 1.86112 A32 1.68753 0.00000 0.00013 -0.00017 -0.00002 1.68750 A33 1.94694 0.00002 -0.00019 0.00006 -0.00014 1.94681 A34 2.04347 -0.00001 -0.00001 0.00021 0.00021 2.04368 D1 3.13428 0.00006 0.00081 0.00040 0.00121 3.13549 D2 -0.01995 0.00005 0.00139 0.00014 0.00153 -0.01842 D3 0.00311 -0.00006 -0.00119 -0.00043 -0.00162 0.00150 D4 3.13207 -0.00006 -0.00060 -0.00069 -0.00129 3.13078 D5 -0.12259 -0.00003 0.00199 -0.00316 -0.00117 -0.12377 D6 3.02447 -0.00002 0.00201 -0.00217 -0.00017 3.02430 D7 3.03054 -0.00003 0.00146 -0.00292 -0.00147 3.02907 D8 -0.10558 -0.00002 0.00147 -0.00194 -0.00047 -0.10604 D9 0.10516 -0.00002 -0.00123 0.00103 -0.00020 0.10496 D10 2.36144 -0.00001 -0.00150 0.00155 0.00004 2.36148 D11 -1.98090 0.00003 -0.00142 0.00155 0.00012 -1.98077 D12 -3.04767 -0.00002 -0.00072 0.00080 0.00008 -3.04758 D13 -0.79139 -0.00001 -0.00099 0.00132 0.00033 -0.79106 D14 1.14946 0.00002 -0.00091 0.00132 0.00041 1.14987 D15 3.13850 0.00002 0.00062 0.00032 0.00094 3.13945 D16 -0.00174 -0.00001 -0.00052 0.00054 0.00002 -0.00171 D17 -0.00911 0.00001 0.00060 -0.00076 -0.00016 -0.00927 D18 3.13384 -0.00002 -0.00054 -0.00054 -0.00108 3.13276 D19 0.94466 0.00001 -0.00100 0.00152 0.00052 0.94518 D20 -3.07280 0.00000 -0.00112 0.00130 0.00018 -3.07262 D21 -1.09676 0.00001 -0.00079 0.00145 0.00065 -1.09611 D22 -2.19166 0.00002 -0.00098 0.00246 0.00148 -2.19018 D23 0.07407 0.00001 -0.00111 0.00225 0.00114 0.07521 D24 2.05011 0.00002 -0.00078 0.00239 0.00161 2.05172 D25 0.88529 -0.00001 -0.00014 -0.00028 -0.00042 0.88487 D26 -2.29459 -0.00001 0.00024 -0.00035 -0.00010 -2.29469 D27 -3.13988 0.00003 -0.00035 0.00030 -0.00004 -3.13992 D28 -0.03658 0.00003 0.00004 0.00023 0.00027 -0.03630 D29 -1.04291 0.00000 -0.00011 -0.00002 -0.00013 -1.04304 D30 2.06039 0.00000 0.00027 -0.00009 0.00018 2.06058 D31 -3.02374 -0.00003 -0.00070 0.00008 -0.00063 -3.02436 D32 -1.01846 0.00000 -0.00079 0.00013 -0.00067 -1.01913 D33 1.13596 -0.00004 -0.00082 0.00017 -0.00065 1.13531 D34 3.14123 -0.00001 -0.00091 0.00022 -0.00069 3.14055 D35 -0.99531 -0.00003 -0.00089 0.00018 -0.00071 -0.99602 D36 1.00997 0.00000 -0.00097 0.00022 -0.00075 1.00922 D37 -0.91249 0.00000 -0.00016 -0.00042 -0.00058 -0.91308 D38 2.25872 -0.00001 -0.00032 -0.00103 -0.00135 2.25737 D39 3.10981 -0.00001 0.00004 -0.00034 -0.00030 3.10952 D40 -0.00216 -0.00002 -0.00012 -0.00094 -0.00106 -0.00322 D41 1.09559 -0.00001 -0.00012 -0.00025 -0.00037 1.09522 D42 -2.01638 -0.00002 -0.00028 -0.00085 -0.00114 -2.01752 D43 1.11222 -0.00004 -0.00116 0.00004 -0.00111 1.11111 D44 -0.92246 -0.00001 -0.00124 0.00046 -0.00078 -0.92325 D45 -3.06392 -0.00001 -0.00120 0.00043 -0.00077 -3.06469 D46 -0.00196 0.00000 0.00059 -0.00002 0.00057 -0.00139 D47 -3.10241 0.00000 0.00017 0.00007 0.00024 -3.10217 D48 3.10776 0.00001 0.00077 0.00063 0.00139 3.10916 D49 0.00732 0.00001 0.00035 0.00071 0.00106 0.00838 D50 -0.07131 0.00003 0.00149 -0.00039 0.00110 -0.07021 D51 1.86320 0.00006 0.00177 -0.00024 0.00154 1.86474 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003445 0.001800 NO RMS Displacement 0.000831 0.001200 YES Predicted change in Energy=-6.417540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361708 -2.819647 -0.589649 2 6 0 -2.808250 -1.636811 -0.308415 3 6 0 -3.539088 -0.343910 -0.277631 4 6 0 -4.804947 -0.158164 -0.651458 5 1 0 -0.770074 -2.420911 -0.078406 6 1 0 -2.811437 -3.748445 -0.612190 7 6 0 -1.348109 -1.486049 0.031314 8 6 0 -2.659483 0.797514 0.236529 9 1 0 -5.303015 0.800946 -0.612178 10 6 0 -1.401225 0.840040 -0.593038 11 6 0 -0.743216 -0.326770 -0.691233 12 1 0 -3.182963 1.768448 0.342088 13 1 0 -1.089252 1.778348 -1.027247 14 1 0 0.193721 -0.473961 -1.215706 15 1 0 -4.408771 -2.946219 -0.825698 16 1 0 -5.440905 -0.949334 -1.024888 17 16 0 -1.382682 -0.943556 1.831990 18 8 0 -0.010544 -0.617882 2.195712 19 8 0 -2.314178 0.455146 1.599071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335855 0.000000 3 C 2.501619 1.485485 0.000000 4 C 3.028242 2.508161 1.332909 0.000000 5 H 2.671503 2.195878 3.467140 4.661396 0.000000 6 H 1.079801 2.133375 3.497466 4.106792 2.492878 7 C 2.493724 1.506704 2.490043 3.765525 1.104595 8 C 3.776182 2.499007 1.530004 2.510948 3.745305 9 H 4.108269 3.501254 2.129332 1.081437 5.586844 10 C 4.151725 2.862783 2.464077 3.547556 3.361101 11 C 3.616802 2.475303 2.826351 4.065424 2.182132 12 H 4.685158 3.487027 2.230007 2.707361 4.852791 13 H 5.147534 3.890371 3.326800 4.206862 4.316937 14 H 4.305260 3.344731 3.851072 5.040316 2.452135 15 H 1.080779 2.131619 2.797989 2.821447 3.751602 16 H 2.830295 2.813686 2.131159 1.081592 4.987788 17 S 3.646999 2.663491 3.075738 4.300727 2.491481 18 O 4.882244 3.890505 4.317767 5.595000 2.999902 19 O 4.075792 2.873829 2.379265 3.412471 3.670134 6 7 8 9 10 6 H 0.000000 7 C 2.770174 0.000000 8 C 4.627003 2.641302 0.000000 9 H 5.186995 4.613644 2.776433 0.000000 10 C 4.800340 2.409010 1.507715 3.902033 0.000000 11 C 3.998955 1.493954 2.407663 4.697847 1.343155 12 H 5.611131 3.749003 1.108101 2.518195 2.216076 13 H 5.803761 3.441489 2.241604 4.345503 1.079947 14 H 4.485249 2.226347 3.444765 5.674834 2.158278 15 H 1.800175 3.497745 4.266600 3.858304 4.840994 16 H 3.862570 4.260822 3.518375 1.803558 4.439298 17 S 3.985318 1.880938 2.684594 4.938245 3.010369 18 O 5.052697 2.688385 3.585892 6.156913 3.440445 19 O 4.775680 2.675703 1.446710 3.733945 2.405612 11 12 13 14 15 11 C 0.000000 12 H 3.377878 0.000000 13 H 2.159669 2.501760 0.000000 14 H 1.083784 4.342478 2.598929 0.000000 15 H 4.507315 5.009433 5.777661 5.238998 0.000000 16 H 4.750494 3.788570 5.135867 5.657861 2.256663 17 S 2.675070 3.579915 3.958548 3.463238 4.497909 18 O 2.992659 4.381180 4.158485 3.420557 5.821897 19 O 2.885274 2.014834 3.185726 3.882752 4.672912 16 17 18 19 16 H 0.000000 17 S 4.962959 0.000000 18 O 6.322258 1.456407 0.000000 19 O 4.316729 1.696556 2.610383 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 1.803434 -2.047411 0.019788 2 6 0 1.072110 -0.939408 0.168129 3 6 0 1.525982 0.430361 -0.184575 4 6 0 2.757555 0.765742 -0.568493 5 1 0 -0.653803 -1.959151 1.064356 6 1 0 1.456860 -3.034398 0.287580 7 6 0 -0.333860 -0.963321 0.709268 8 6 0 0.400151 1.457652 -0.050069 9 1 0 3.048789 1.776601 -0.819204 10 6 0 -0.173784 1.356021 1.340426 11 6 0 -0.542660 0.120383 1.716187 12 1 0 0.673952 2.482903 -0.369099 13 1 0 -0.281143 2.253296 1.931744 14 1 0 -1.004329 -0.133383 2.663315 15 1 0 2.809263 -2.048633 -0.375671 16 1 0 3.569062 0.056863 -0.662237 17 16 0 -1.368851 -0.429775 -0.767909 18 8 0 -2.733465 -0.269759 -0.284854 19 8 0 -0.612861 1.070031 -1.007423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6655960 0.9797962 0.8639363 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2319193382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000288 -0.000131 0.000190 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) = -0.340874453699E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-08 -V/T= 0.9990 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 -0.000024571 -0.000064414 0.000023610 2 6 -0.000062326 0.000085741 -0.000003583 3 6 0.000018876 -0.000096248 0.000003251 4 6 0.000024711 0.000029543 -0.000037270 5 1 0.000055493 0.000010811 0.000040602 6 1 0.000017114 0.000013308 0.000000588 7 6 0.000006329 0.000050865 -0.000053770 8 6 -0.000102260 0.000030066 -0.000008762 9 1 0.000014685 -0.000001345 0.000012569 10 6 0.000034599 0.000028293 -0.000023955 11 6 -0.000015217 -0.000064677 0.000000725 12 1 0.000035083 -0.000042036 0.000030260 13 1 -0.000022167 0.000015513 0.000011710 14 1 0.000004642 -0.000011656 -0.000008817 15 1 0.000006391 0.000020989 0.000004337 16 1 0.000017500 -0.000004755 0.000011530 17 16 0.000103676 -0.000072089 0.000002161 18 8 -0.000074384 -0.000062317 -0.000007743 19 8 -0.000038176 0.000134406 0.000002557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134406 RMS 0.000043856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106282 RMS 0.000023610 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -6.90D-07 DEPred=-6.42D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.32D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00258 0.01042 0.01487 0.01799 0.01812 Eigenvalues --- 0.01946 0.02013 0.02310 0.02892 0.04333 Eigenvalues --- 0.04398 0.04873 0.05946 0.06516 0.08034 Eigenvalues --- 0.08695 0.10136 0.12617 0.13395 0.14278 Eigenvalues --- 0.14997 0.15850 0.15992 0.16000 0.16067 Eigenvalues --- 0.16087 0.16203 0.19457 0.21194 0.24264 Eigenvalues --- 0.25020 0.29919 0.33411 0.33730 0.33771 Eigenvalues --- 0.34334 0.35288 0.37216 0.37226 0.37230 Eigenvalues --- 0.37292 0.39094 0.41639 0.41884 0.42503 Eigenvalues --- 0.51519 0.62082 0.64890 0.71676 0.77096 Eigenvalues --- 0.89008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.31524999D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33511 -0.21916 -0.18336 0.03091 0.03650 Iteration 1 RMS(Cart)= 0.00079944 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52440 0.00002 -0.00001 0.00007 0.00006 2.52446 R2 2.04053 0.00000 0.00002 -0.00001 0.00002 2.04055 R3 2.04238 -0.00001 -0.00001 -0.00001 -0.00002 2.04236 R4 2.80716 -0.00006 -0.00005 -0.00009 -0.00014 2.80702 R5 2.84726 0.00002 -0.00006 0.00007 0.00001 2.84727 R6 2.51883 -0.00005 0.00001 -0.00007 -0.00005 2.51878 R7 2.89129 -0.00001 0.00009 -0.00005 0.00004 2.89133 R8 2.04362 -0.00001 0.00001 -0.00002 0.00000 2.04362 R9 2.04391 -0.00001 -0.00001 -0.00002 -0.00002 2.04389 R10 2.08738 0.00002 -0.00014 0.00006 -0.00008 2.08730 R11 2.82316 -0.00003 -0.00002 -0.00005 -0.00006 2.82310 R12 3.55446 -0.00002 0.00005 -0.00001 0.00004 3.55450 R13 2.84917 0.00003 0.00017 0.00002 0.00019 2.84936 R14 2.09401 -0.00005 -0.00014 -0.00006 -0.00019 2.09381 R15 2.73389 0.00000 -0.00006 0.00011 0.00005 2.73394 R16 2.53820 0.00005 -0.00001 0.00002 0.00001 2.53821 R17 2.04080 0.00000 -0.00002 -0.00001 -0.00003 2.04078 R18 2.04805 0.00001 0.00001 0.00001 0.00002 2.04808 R19 2.75221 -0.00009 0.00007 -0.00007 0.00000 2.75221 R20 3.20603 0.00011 0.00013 0.00009 0.00022 3.20625 A1 2.15903 -0.00001 -0.00005 -0.00004 -0.00009 2.15893 A2 2.15443 -0.00001 0.00001 -0.00005 -0.00005 2.15438 A3 1.96970 0.00003 0.00005 0.00009 0.00014 1.96985 A4 2.17875 0.00002 0.00008 0.00004 0.00012 2.17887 A5 2.13835 -0.00002 -0.00010 -0.00001 -0.00011 2.13824 A6 1.96603 0.00001 0.00003 -0.00004 -0.00001 1.96602 A7 2.19286 0.00002 0.00004 0.00004 0.00008 2.19294 A8 1.95350 0.00002 0.00003 0.00002 0.00005 1.95355 A9 2.13681 -0.00004 -0.00007 -0.00006 -0.00014 2.13667 A10 2.15411 -0.00001 -0.00002 -0.00004 -0.00006 2.15405 A11 2.15712 -0.00001 0.00000 -0.00005 -0.00006 2.15706 A12 1.97195 0.00002 0.00003 0.00009 0.00012 1.97207 A13 1.98236 0.00003 0.00025 0.00011 0.00037 1.98273 A14 1.94011 0.00000 -0.00013 0.00025 0.00012 1.94023 A15 1.79969 -0.00002 -0.00008 -0.00037 -0.00046 1.79924 A16 1.97885 -0.00001 0.00004 -0.00002 0.00002 1.97886 A17 1.92710 -0.00003 -0.00035 -0.00009 -0.00044 1.92666 A18 1.82001 0.00004 0.00024 0.00008 0.00032 1.82033 A19 1.89223 -0.00002 -0.00019 -0.00011 -0.00030 1.89193 A20 1.99775 0.00002 0.00003 0.00018 0.00020 1.99795 A21 1.85164 0.00000 0.00022 0.00012 0.00034 1.85199 A22 2.00639 0.00000 -0.00008 0.00011 0.00002 2.00642 A23 1.90253 0.00002 -0.00003 -0.00007 -0.00010 1.90243 A24 1.80328 -0.00002 0.00010 -0.00024 -0.00013 1.80315 A25 2.00928 0.00000 -0.00002 -0.00003 -0.00004 2.00924 A26 2.07923 -0.00003 -0.00008 -0.00008 -0.00017 2.07906 A27 2.19427 0.00003 0.00011 0.00011 0.00022 2.19449 A28 2.02682 -0.00001 0.00003 0.00003 0.00006 2.02689 A29 2.06997 -0.00001 -0.00012 -0.00002 -0.00014 2.06983 A30 2.18570 0.00001 0.00010 -0.00002 0.00008 2.18578 A31 1.86112 -0.00001 0.00023 0.00002 0.00025 1.86137 A32 1.68750 0.00000 0.00002 -0.00004 -0.00002 1.68748 A33 1.94681 0.00002 0.00001 0.00006 0.00008 1.94688 A34 2.04368 -0.00003 -0.00001 0.00003 0.00002 2.04370 D1 3.13549 0.00000 -0.00013 0.00012 -0.00001 3.13548 D2 -0.01842 -0.00001 0.00036 -0.00045 -0.00009 -0.01851 D3 0.00150 0.00000 -0.00038 0.00022 -0.00016 0.00134 D4 3.13078 0.00000 0.00012 -0.00036 -0.00024 3.13054 D5 -0.12377 -0.00002 0.00032 -0.00199 -0.00167 -0.12544 D6 3.02430 -0.00002 0.00067 -0.00158 -0.00091 3.02339 D7 3.02907 -0.00002 -0.00013 -0.00146 -0.00159 3.02748 D8 -0.10604 -0.00002 0.00023 -0.00106 -0.00083 -0.10687 D9 0.10496 -0.00001 -0.00087 0.00110 0.00023 0.10519 D10 2.36148 0.00000 -0.00071 0.00139 0.00068 2.36216 D11 -1.98077 0.00003 -0.00053 0.00139 0.00086 -1.97991 D12 -3.04758 -0.00001 -0.00043 0.00059 0.00016 -3.04743 D13 -0.79106 0.00000 -0.00027 0.00088 0.00061 -0.79046 D14 1.14987 0.00003 -0.00009 0.00088 0.00079 1.15066 D15 3.13945 -0.00001 0.00015 0.00007 0.00022 3.13967 D16 -0.00171 0.00001 0.00025 0.00015 0.00041 -0.00131 D17 -0.00927 -0.00001 -0.00025 -0.00037 -0.00061 -0.00988 D18 3.13276 0.00000 -0.00014 -0.00029 -0.00043 3.13233 D19 0.94518 0.00001 -0.00005 0.00066 0.00061 0.94579 D20 -3.07262 0.00001 -0.00031 0.00086 0.00055 -3.07207 D21 -1.09611 0.00000 -0.00003 0.00074 0.00070 -1.09540 D22 -2.19018 0.00001 0.00030 0.00105 0.00135 -2.18883 D23 0.07521 0.00001 0.00004 0.00125 0.00129 0.07649 D24 2.05172 0.00000 0.00031 0.00112 0.00144 2.05316 D25 0.88487 0.00000 0.00000 -0.00023 -0.00022 0.88465 D26 -2.29469 -0.00001 0.00026 -0.00036 -0.00011 -2.29480 D27 -3.13992 0.00002 0.00027 0.00013 0.00041 -3.13952 D28 -0.03630 0.00002 0.00053 -0.00001 0.00052 -0.03578 D29 -1.04304 0.00000 0.00003 0.00006 0.00009 -1.04296 D30 2.06058 0.00000 0.00028 -0.00008 0.00020 2.06078 D31 -3.02436 -0.00003 -0.00055 -0.00027 -0.00082 -3.02518 D32 -1.01913 -0.00001 -0.00046 -0.00022 -0.00068 -1.01981 D33 1.13531 -0.00004 -0.00062 -0.00014 -0.00077 1.13454 D34 3.14055 -0.00001 -0.00054 -0.00009 -0.00063 3.13992 D35 -0.99602 -0.00003 -0.00062 -0.00012 -0.00074 -0.99676 D36 1.00922 0.00000 -0.00054 -0.00006 -0.00060 1.00862 D37 -0.91308 0.00001 -0.00022 0.00003 -0.00019 -0.91327 D38 2.25737 0.00001 -0.00067 0.00000 -0.00067 2.25670 D39 3.10952 -0.00001 -0.00002 -0.00021 -0.00022 3.10929 D40 -0.00322 -0.00001 -0.00047 -0.00024 -0.00071 -0.00393 D41 1.09522 0.00001 -0.00007 0.00008 0.00000 1.09522 D42 -2.01752 0.00001 -0.00053 0.00005 -0.00048 -2.01800 D43 1.11111 -0.00002 -0.00072 -0.00017 -0.00088 1.11023 D44 -0.92325 -0.00001 -0.00059 -0.00007 -0.00066 -0.92391 D45 -3.06469 -0.00001 -0.00054 -0.00003 -0.00057 -3.06526 D46 -0.00139 0.00000 0.00025 -0.00013 0.00012 -0.00128 D47 -3.10217 0.00000 -0.00002 0.00001 0.00000 -3.10217 D48 3.10916 0.00000 0.00073 -0.00011 0.00063 3.10978 D49 0.00838 0.00000 0.00047 0.00004 0.00051 0.00889 D50 -0.07021 0.00002 0.00079 0.00008 0.00087 -0.06933 D51 1.86474 0.00002 0.00106 0.00010 0.00116 1.86590 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003040 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-2.381523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361779 -2.819818 -0.588743 2 6 0 -2.808308 -1.636785 -0.308211 3 6 0 -3.539090 -0.343938 -0.277511 4 6 0 -4.804553 -0.157872 -0.652422 5 1 0 -0.769673 -2.420531 -0.078874 6 1 0 -2.811324 -3.748519 -0.611189 7 6 0 -1.348013 -1.485906 0.030837 8 6 0 -2.659659 0.797487 0.237014 9 1 0 -5.302436 0.801338 -0.613295 10 6 0 -1.401608 0.840324 -0.593034 11 6 0 -0.743494 -0.326404 -0.691594 12 1 0 -3.183097 1.768270 0.343086 13 1 0 -1.090314 1.778719 -1.027507 14 1 0 0.193292 -0.473508 -1.216386 15 1 0 -4.408969 -2.946563 -0.824089 16 1 0 -5.440304 -0.948889 -1.026490 17 16 0 -1.382617 -0.944259 1.831788 18 8 0 -0.010495 -0.619319 2.196219 19 8 0 -2.313683 0.454957 1.599373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335888 0.000000 3 C 2.501657 1.485409 0.000000 4 C 3.028466 2.508118 1.332882 0.000000 5 H 2.671780 2.196107 3.467185 4.661420 0.000000 6 H 1.079810 2.133361 3.497451 4.106995 2.493040 7 C 2.493683 1.506711 2.489978 3.765393 1.104554 8 C 3.776207 2.499008 1.530028 2.510852 3.745326 9 H 4.108470 3.501170 2.129271 1.081435 5.586769 10 C 4.151979 2.862865 2.463912 3.546823 3.361083 11 C 3.617058 2.475386 2.826151 4.064743 2.182082 12 H 4.685166 3.486983 2.230088 2.707430 4.852703 13 H 5.147680 3.890315 3.326360 4.205549 4.316992 14 H 4.305536 3.344786 3.850838 5.039458 2.451966 15 H 1.080768 2.131612 2.798052 2.821835 3.751870 16 H 2.830594 2.813633 2.131091 1.081579 4.987835 17 S 3.646063 2.663040 3.075696 4.301087 2.491126 18 O 4.881528 3.890394 4.318120 5.595595 2.999461 19 O 4.075599 2.873832 2.379611 3.413293 3.670002 6 7 8 9 10 6 H 0.000000 7 C 2.769999 0.000000 8 C 4.626945 2.641364 0.000000 9 H 5.187181 4.613442 2.776205 0.000000 10 C 4.800533 2.409032 1.507815 3.901075 0.000000 11 C 3.999157 1.493920 2.407723 4.697008 1.343161 12 H 5.611045 3.748959 1.107998 2.518178 2.216101 13 H 5.803926 3.441552 2.241578 4.343825 1.079933 14 H 4.485497 2.226239 3.444870 5.673798 2.158340 15 H 1.800258 3.497695 4.266607 3.858689 4.841294 16 H 3.862893 4.260654 3.518275 1.803617 4.438494 17 S 3.984121 1.880958 2.684737 4.938676 3.010790 18 O 5.051542 2.688644 3.586627 6.157619 3.441756 19 O 4.775295 2.675775 1.446736 3.734772 2.405626 11 12 13 14 15 11 C 0.000000 12 H 3.377852 0.000000 13 H 2.159783 2.501674 0.000000 14 H 1.083797 4.342525 2.599202 0.000000 15 H 4.507605 5.009463 5.777815 5.239343 0.000000 16 H 4.749701 3.788624 5.134419 5.656806 2.257282 17 S 2.675384 3.579913 3.959244 3.463590 4.496856 18 O 2.993752 4.381791 4.160409 3.421792 5.821074 19 O 2.885229 2.014678 3.185824 3.882714 4.672658 16 17 18 19 16 H 0.000000 17 S 4.963325 0.000000 18 O 6.322760 1.456405 0.000000 19 O 4.317603 1.696675 2.610550 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 1.801970 -2.048287 0.020234 2 6 0 1.071605 -0.939598 0.168467 3 6 0 1.526123 0.429609 -0.185264 4 6 0 2.758049 0.764343 -0.568521 5 1 0 -0.654705 -1.957473 1.066615 6 1 0 1.454724 -3.034819 0.288869 7 6 0 -0.334035 -0.962276 0.710536 8 6 0 0.400783 1.457599 -0.051732 9 1 0 3.049679 1.774940 -0.819817 10 6 0 -0.172543 1.357655 1.339244 11 6 0 -0.541874 0.122565 1.716378 12 1 0 0.674746 2.482310 -0.372001 13 1 0 -0.278636 2.255602 1.929746 14 1 0 -1.003209 -0.130140 2.663967 15 1 0 2.807454 -2.050488 -0.376070 16 1 0 3.569346 0.055107 -0.661222 17 16 0 -1.369064 -0.430158 -0.767155 18 8 0 -2.733819 -0.269805 -0.284616 19 8 0 -0.613035 1.069533 -1.008092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654301 0.9798331 0.8638751 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2270986247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000415 -0.000089 0.000192 Ang= 0.05 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) = -0.340878029775E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9990 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 -0.000012522 -0.000023627 0.000041518 2 6 -0.000035720 0.000003626 -0.000028515 3 6 0.000045125 -0.000039772 0.000008376 4 6 -0.000012258 0.000022602 -0.000023500 5 1 0.000044455 -0.000015037 0.000004947 6 1 0.000008009 0.000014540 -0.000004042 7 6 0.000004074 0.000071683 0.000011933 8 6 -0.000000792 -0.000033921 0.000004822 9 1 0.000006463 -0.000002297 0.000006510 10 6 -0.000014565 0.000011865 -0.000016048 11 6 -0.000012978 -0.000046656 0.000001544 12 1 0.000005035 -0.000008619 0.000023576 13 1 0.000002023 0.000012294 0.000022007 14 1 -0.000000034 0.000001371 -0.000009380 15 1 0.000005658 0.000014976 -0.000001226 16 1 0.000006844 -0.000004706 0.000005455 17 16 0.000096526 -0.000023742 0.000009220 18 8 -0.000090041 -0.000056927 -0.000030420 19 8 -0.000045302 0.000102345 -0.000026776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102345 RMS 0.000032092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105144 RMS 0.000017320 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -3.58D-07 DEPred=-2.38D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 5.22D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00249 0.00863 0.01593 0.01799 0.01812 Eigenvalues --- 0.01891 0.02064 0.02232 0.02683 0.04315 Eigenvalues --- 0.04537 0.04653 0.05900 0.06400 0.07798 Eigenvalues --- 0.08713 0.10087 0.12731 0.13004 0.14321 Eigenvalues --- 0.15392 0.15477 0.15983 0.15999 0.16010 Eigenvalues --- 0.16078 0.16390 0.19374 0.21189 0.24034 Eigenvalues --- 0.25069 0.29656 0.33674 0.33766 0.34059 Eigenvalues --- 0.34364 0.35654 0.37128 0.37227 0.37234 Eigenvalues --- 0.37292 0.38275 0.41338 0.42031 0.42970 Eigenvalues --- 0.51371 0.62019 0.65611 0.72246 0.76350 Eigenvalues --- 0.90446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.21150455D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.05747 -1.26621 0.12228 0.11230 -0.02583 Iteration 1 RMS(Cart)= 0.00112373 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52446 -0.00001 0.00010 -0.00010 -0.00001 2.52446 R2 2.04055 -0.00001 0.00000 -0.00002 -0.00001 2.04053 R3 2.04236 -0.00001 -0.00002 -0.00001 -0.00003 2.04233 R4 2.80702 -0.00003 -0.00016 0.00003 -0.00014 2.80688 R5 2.84727 0.00001 0.00004 -0.00005 -0.00001 2.84726 R6 2.51878 0.00000 -0.00008 0.00010 0.00002 2.51880 R7 2.89133 -0.00001 0.00002 -0.00003 -0.00001 2.89132 R8 2.04362 0.00000 -0.00001 0.00000 -0.00001 2.04360 R9 2.04389 0.00000 -0.00003 0.00001 -0.00001 2.04387 R10 2.08730 0.00004 0.00000 0.00005 0.00005 2.08736 R11 2.82310 -0.00002 -0.00007 -0.00004 -0.00011 2.82299 R12 3.55450 -0.00003 0.00001 -0.00002 -0.00001 3.55448 R13 2.84936 -0.00001 0.00012 -0.00004 0.00008 2.84944 R14 2.09381 -0.00001 -0.00016 0.00006 -0.00010 2.09371 R15 2.73394 -0.00004 0.00009 -0.00016 -0.00008 2.73386 R16 2.53821 0.00002 0.00001 0.00004 0.00005 2.53825 R17 2.04078 0.00000 -0.00002 0.00000 -0.00001 2.04076 R18 2.04808 0.00000 0.00002 0.00001 0.00003 2.04811 R19 2.75221 -0.00011 -0.00007 -0.00006 -0.00013 2.75208 R20 3.20625 0.00006 0.00027 -0.00002 0.00024 3.20650 A1 2.15893 -0.00001 -0.00010 0.00000 -0.00010 2.15884 A2 2.15438 -0.00001 -0.00008 -0.00001 -0.00009 2.15429 A3 1.96985 0.00002 0.00017 0.00002 0.00019 1.97004 A4 2.17887 0.00001 0.00012 -0.00001 0.00011 2.17898 A5 2.13824 0.00000 -0.00008 0.00007 -0.00002 2.13823 A6 1.96602 -0.00001 -0.00004 -0.00006 -0.00010 1.96592 A7 2.19294 0.00001 0.00009 -0.00002 0.00007 2.19301 A8 1.95355 0.00001 0.00007 -0.00001 0.00006 1.95361 A9 2.13667 -0.00002 -0.00016 0.00003 -0.00013 2.13654 A10 2.15405 0.00000 -0.00007 0.00002 -0.00005 2.15401 A11 2.15706 -0.00001 -0.00008 0.00000 -0.00008 2.15699 A12 1.97207 0.00001 0.00015 -0.00002 0.00012 1.97219 A13 1.98273 0.00001 0.00031 -0.00002 0.00029 1.98302 A14 1.94023 0.00000 0.00014 0.00005 0.00019 1.94042 A15 1.79924 -0.00001 -0.00037 -0.00017 -0.00055 1.79869 A16 1.97886 -0.00001 0.00002 -0.00010 -0.00008 1.97878 A17 1.92666 -0.00001 -0.00043 0.00014 -0.00028 1.92637 A18 1.82033 0.00002 0.00026 0.00011 0.00037 1.82071 A19 1.89193 -0.00001 -0.00017 -0.00014 -0.00031 1.89162 A20 1.99795 0.00001 0.00020 -0.00002 0.00018 1.99814 A21 1.85199 0.00000 0.00021 0.00022 0.00043 1.85241 A22 2.00642 0.00000 0.00003 0.00005 0.00009 2.00650 A23 1.90243 0.00002 -0.00007 0.00004 -0.00002 1.90241 A24 1.80315 -0.00002 -0.00020 -0.00013 -0.00032 1.80282 A25 2.00924 0.00000 -0.00002 -0.00007 -0.00009 2.00915 A26 2.07906 -0.00001 -0.00018 0.00005 -0.00013 2.07893 A27 2.19449 0.00001 0.00020 0.00002 0.00022 2.19471 A28 2.02689 -0.00001 0.00002 0.00003 0.00005 2.02694 A29 2.06983 0.00001 -0.00008 0.00003 -0.00005 2.06978 A30 2.18578 0.00000 0.00006 -0.00006 0.00000 2.18578 A31 1.86137 -0.00003 0.00012 -0.00007 0.00005 1.86142 A32 1.68748 0.00000 -0.00002 0.00001 -0.00001 1.68747 A33 1.94688 0.00002 0.00014 0.00005 0.00019 1.94707 A34 2.04370 -0.00002 -0.00005 -0.00002 -0.00007 2.04364 D1 3.13548 0.00000 0.00009 0.00003 0.00013 3.13561 D2 -0.01851 -0.00001 -0.00021 -0.00032 -0.00053 -0.01904 D3 0.00134 0.00001 -0.00003 0.00024 0.00021 0.00155 D4 3.13054 0.00000 -0.00033 -0.00011 -0.00045 3.13009 D5 -0.12544 -0.00001 -0.00152 -0.00093 -0.00245 -0.12788 D6 3.02339 -0.00002 -0.00098 -0.00087 -0.00185 3.02154 D7 3.02748 -0.00001 -0.00124 -0.00060 -0.00184 3.02564 D8 -0.10687 -0.00001 -0.00071 -0.00055 -0.00125 -0.10813 D9 0.10519 0.00000 0.00037 0.00077 0.00113 0.10632 D10 2.36216 0.00000 0.00079 0.00065 0.00144 2.36360 D11 -1.97991 0.00002 0.00096 0.00071 0.00167 -1.97824 D12 -3.04743 0.00000 0.00010 0.00045 0.00055 -3.04688 D13 -0.79046 0.00000 0.00052 0.00034 0.00086 -0.78960 D14 1.15066 0.00001 0.00069 0.00039 0.00108 1.15174 D15 3.13967 0.00000 0.00015 -0.00002 0.00013 3.13980 D16 -0.00131 0.00000 0.00028 -0.00001 0.00027 -0.00104 D17 -0.00988 0.00000 -0.00044 -0.00008 -0.00052 -0.01040 D18 3.13233 0.00000 -0.00030 -0.00008 -0.00038 3.13195 D19 0.94579 0.00001 0.00046 0.00048 0.00094 0.94673 D20 -3.07207 0.00001 0.00052 0.00041 0.00093 -3.07113 D21 -1.09540 -0.00001 0.00051 0.00038 0.00090 -1.09450 D22 -2.18883 0.00000 0.00097 0.00054 0.00151 -2.18733 D23 0.07649 0.00001 0.00103 0.00047 0.00150 0.07800 D24 2.05316 -0.00001 0.00103 0.00044 0.00147 2.05463 D25 0.88465 0.00000 -0.00010 0.00003 -0.00007 0.88458 D26 -2.29480 0.00000 -0.00007 -0.00004 -0.00011 -2.29491 D27 -3.13952 0.00001 0.00048 -0.00004 0.00043 -3.13908 D28 -0.03578 0.00001 0.00051 -0.00011 0.00039 -0.03539 D29 -1.04296 0.00001 0.00014 0.00015 0.00029 -1.04267 D30 2.06078 0.00000 0.00017 0.00008 0.00025 2.06103 D31 -3.02518 -0.00002 -0.00067 -0.00026 -0.00094 -3.02612 D32 -1.01981 -0.00001 -0.00050 -0.00023 -0.00072 -1.02053 D33 1.13454 -0.00002 -0.00061 -0.00021 -0.00082 1.13372 D34 3.13992 -0.00001 -0.00044 -0.00017 -0.00061 3.13931 D35 -0.99676 -0.00002 -0.00056 -0.00024 -0.00080 -0.99756 D36 1.00862 -0.00001 -0.00039 -0.00020 -0.00059 1.00803 D37 -0.91327 0.00000 0.00001 -0.00011 -0.00010 -0.91337 D38 2.25670 0.00001 -0.00025 0.00006 -0.00019 2.25651 D39 3.10929 0.00000 -0.00015 0.00000 -0.00015 3.10914 D40 -0.00393 0.00000 -0.00040 0.00017 -0.00023 -0.00416 D41 1.09522 0.00001 0.00013 0.00010 0.00022 1.09544 D42 -2.01800 0.00002 -0.00013 0.00027 0.00014 -2.01786 D43 1.11023 -0.00001 -0.00056 -0.00025 -0.00081 1.10942 D44 -0.92391 -0.00001 -0.00044 -0.00022 -0.00066 -0.92457 D45 -3.06526 -0.00001 -0.00034 -0.00023 -0.00057 -3.06583 D46 -0.00128 0.00000 -0.00007 -0.00006 -0.00014 -0.00141 D47 -3.10217 0.00000 -0.00010 0.00001 -0.00009 -3.10226 D48 3.10978 -0.00001 0.00020 -0.00025 -0.00005 3.10973 D49 0.00889 0.00000 0.00017 -0.00018 -0.00001 0.00888 D50 -0.06933 0.00001 0.00056 0.00022 0.00078 -0.06855 D51 1.86590 -0.00001 0.00072 0.00016 0.00089 1.86679 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004775 0.001800 NO RMS Displacement 0.001124 0.001200 YES Predicted change in Energy=-1.611720D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361982 -2.820091 -0.587210 2 6 0 -2.808317 -1.636806 -0.308145 3 6 0 -3.538992 -0.343976 -0.277643 4 6 0 -4.804032 -0.157541 -0.653830 5 1 0 -0.769139 -2.420077 -0.079900 6 1 0 -2.811415 -3.748725 -0.609377 7 6 0 -1.347866 -1.485693 0.030104 8 6 0 -2.659845 0.797348 0.237575 9 1 0 -5.301735 0.801762 -0.614864 10 6 0 -1.402020 0.840774 -0.592863 11 6 0 -0.743826 -0.325880 -0.692106 12 1 0 -3.183363 1.767940 0.344436 13 1 0 -1.091161 1.779463 -1.026994 14 1 0 0.192796 -0.472702 -1.217303 15 1 0 -4.409364 -2.946972 -0.821562 16 1 0 -5.439504 -0.948379 -1.028729 17 16 0 -1.382565 -0.945152 1.831379 18 8 0 -0.010455 -0.621042 2.196318 19 8 0 -2.313341 0.454534 1.599685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335885 0.000000 3 C 2.501662 1.485337 0.000000 4 C 3.028716 2.508107 1.332892 0.000000 5 H 2.672117 2.196328 3.467187 4.661419 0.000000 6 H 1.079803 2.133296 3.497389 4.107201 2.493300 7 C 2.493663 1.506706 2.489831 3.765214 1.104581 8 C 3.776127 2.498991 1.530023 2.510768 3.745315 9 H 4.108677 3.501117 2.129248 1.081429 5.586668 10 C 4.152519 2.863064 2.463664 3.545989 3.361074 11 C 3.617573 2.475495 2.825785 4.063875 2.181994 12 H 4.685072 3.486949 2.230167 2.707505 4.852631 13 H 5.148391 3.890534 3.326018 4.204360 4.317038 14 H 4.306239 3.344904 3.850425 5.038365 2.451789 15 H 1.080753 2.131545 2.798032 2.822201 3.752188 16 H 2.830962 2.813595 2.131051 1.081571 4.987833 17 S 3.644593 2.662464 3.075640 4.301515 2.490920 18 O 4.880224 3.890006 4.318313 5.596121 2.998883 19 O 4.074963 2.873763 2.379958 3.414163 3.670007 6 7 8 9 10 6 H 0.000000 7 C 2.769878 0.000000 8 C 4.626779 2.641327 0.000000 9 H 5.187355 4.613188 2.776014 0.000000 10 C 4.801059 2.409039 1.507858 3.899972 0.000000 11 C 3.999705 1.493860 2.407712 4.695963 1.343186 12 H 5.610855 3.748864 1.107944 2.518185 2.216156 13 H 5.804700 3.441598 2.241529 4.342198 1.079926 14 H 4.486333 2.226166 3.444889 5.672482 2.158375 15 H 1.800353 3.497633 4.266441 3.859022 4.841842 16 H 3.863243 4.260438 3.518180 1.803678 4.437603 17 S 3.982326 1.880952 2.684764 4.939200 3.011122 18 O 5.049723 2.688639 3.587168 6.158308 3.442803 19 O 4.774454 2.675856 1.446696 3.735678 2.405608 11 12 13 14 15 11 C 0.000000 12 H 3.377846 0.000000 13 H 2.159921 2.501652 0.000000 14 H 1.083812 4.342575 2.599425 0.000000 15 H 4.508109 5.009294 5.778568 5.240085 0.000000 16 H 4.748706 3.788686 5.133148 5.655495 2.257982 17 S 2.675717 3.579768 3.959638 3.464020 4.495207 18 O 2.994654 4.382242 4.161741 3.422883 5.819618 19 O 2.885260 2.014354 3.185687 3.882771 4.671829 16 17 18 19 16 H 0.000000 17 S 4.963766 0.000000 18 O 6.323184 1.456337 0.000000 19 O 4.318520 1.696804 2.610770 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 1.800016 -2.049351 0.020849 2 6 0 1.070979 -0.939819 0.169278 3 6 0 1.526314 0.428693 -0.185785 4 6 0 2.758732 0.762583 -0.568229 5 1 0 -0.655732 -1.955241 1.069968 6 1 0 1.451945 -3.035323 0.290442 7 6 0 -0.334320 -0.960828 0.712286 8 6 0 0.401468 1.457442 -0.054002 9 1 0 3.050881 1.772797 -0.820429 10 6 0 -0.171422 1.359989 1.337377 11 6 0 -0.541153 0.125608 1.716524 12 1 0 0.675660 2.481447 -0.376138 13 1 0 -0.276769 2.258989 1.926395 14 1 0 -1.002203 -0.125473 2.664702 15 1 0 2.805069 -2.052717 -0.376499 16 1 0 3.569807 0.052903 -0.659383 17 16 0 -1.369179 -0.430798 -0.766265 18 8 0 -2.733978 -0.269912 -0.284233 19 8 0 -0.612956 1.068597 -1.009342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652700 0.9799606 0.8638584 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264064456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000598 -0.000058 0.000228 Ang= 0.07 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) = -0.340880326004E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9990 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 -0.000010584 -0.000010407 0.000026963 2 6 -0.000006477 -0.000029548 -0.000018215 3 6 0.000000542 0.000011923 0.000003282 4 6 -0.000002194 0.000004579 -0.000002533 5 1 0.000019439 -0.000015505 -0.000014197 6 1 -0.000000325 0.000004943 -0.000005331 7 6 0.000006524 0.000037223 0.000035711 8 6 0.000048457 -0.000037313 0.000011143 9 1 0.000000204 -0.000002897 0.000001340 10 6 -0.000017651 -0.000011357 -0.000005327 11 6 -0.000004114 0.000009320 0.000004443 12 1 -0.000019751 0.000016270 -0.000001464 13 1 0.000015233 0.000001422 0.000016263 14 1 -0.000005630 0.000007419 -0.000007149 15 1 0.000000160 0.000003044 -0.000005232 16 1 -0.000000466 -0.000001931 0.000000164 17 16 0.000052215 0.000002637 0.000006201 18 8 -0.000047259 -0.000030768 -0.000020693 19 8 -0.000028322 0.000040944 -0.000025369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052215 RMS 0.000019312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056559 RMS 0.000009805 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.30D-07 DEPred=-1.61D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 6.44D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00239 0.00802 0.01567 0.01747 0.01800 Eigenvalues --- 0.01815 0.02032 0.02084 0.02565 0.04333 Eigenvalues --- 0.04490 0.04764 0.06017 0.06409 0.07716 Eigenvalues --- 0.08750 0.10029 0.12335 0.12746 0.14262 Eigenvalues --- 0.15074 0.15723 0.15986 0.16000 0.16004 Eigenvalues --- 0.16078 0.16510 0.19084 0.21190 0.24552 Eigenvalues --- 0.25052 0.30001 0.33687 0.33757 0.33934 Eigenvalues --- 0.34593 0.35248 0.36981 0.37226 0.37240 Eigenvalues --- 0.37269 0.38004 0.41252 0.41926 0.43427 Eigenvalues --- 0.50744 0.61936 0.67445 0.72817 0.77667 Eigenvalues --- 0.86820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.07762345D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60294 -0.89501 0.20468 0.07839 0.00900 Iteration 1 RMS(Cart)= 0.00052571 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52446 0.00000 0.00000 0.00001 0.00000 2.52446 R2 2.04053 0.00000 -0.00002 0.00000 -0.00002 2.04052 R3 2.04233 0.00000 -0.00001 0.00001 0.00000 2.04232 R4 2.80688 0.00001 -0.00004 0.00004 -0.00001 2.80687 R5 2.84726 0.00002 0.00000 0.00006 0.00005 2.84732 R6 2.51880 0.00000 0.00001 -0.00001 0.00000 2.51880 R7 2.89132 0.00000 -0.00003 0.00002 -0.00001 2.89132 R8 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R9 2.04387 0.00000 0.00000 0.00000 0.00000 2.04387 R10 2.08736 0.00002 0.00008 0.00001 0.00009 2.08745 R11 2.82299 0.00000 -0.00005 0.00003 -0.00002 2.82297 R12 3.55448 -0.00002 -0.00003 -0.00005 -0.00008 3.55441 R13 2.84944 -0.00001 -0.00003 -0.00001 -0.00004 2.84940 R14 2.09371 0.00002 0.00001 0.00005 0.00006 2.09377 R15 2.73386 -0.00003 -0.00005 0.00004 -0.00001 2.73385 R16 2.53825 -0.00001 0.00002 -0.00003 -0.00001 2.53825 R17 2.04076 0.00000 0.00000 0.00000 0.00000 2.04076 R18 2.04811 0.00000 0.00001 0.00000 0.00000 2.04811 R19 2.75208 -0.00006 -0.00010 -0.00001 -0.00010 2.75197 R20 3.20650 0.00003 0.00009 0.00007 0.00016 3.20666 A1 2.15884 0.00000 -0.00003 0.00001 -0.00002 2.15881 A2 2.15429 0.00000 -0.00005 0.00000 -0.00005 2.15425 A3 1.97004 0.00000 0.00008 -0.00001 0.00007 1.97010 A4 2.17898 0.00000 0.00003 -0.00002 0.00001 2.17899 A5 2.13823 0.00002 0.00003 0.00004 0.00007 2.13829 A6 1.96592 -0.00001 -0.00007 -0.00002 -0.00009 1.96583 A7 2.19301 0.00000 0.00002 -0.00004 -0.00002 2.19299 A8 1.95361 0.00000 0.00002 0.00002 0.00004 1.95365 A9 2.13654 0.00000 -0.00004 0.00002 -0.00003 2.13652 A10 2.15401 0.00000 -0.00001 0.00001 0.00000 2.15400 A11 2.15699 0.00000 -0.00003 0.00000 -0.00004 2.15695 A12 1.97219 0.00000 0.00005 -0.00001 0.00004 1.97223 A13 1.98302 0.00000 0.00005 0.00000 0.00004 1.98307 A14 1.94042 0.00001 0.00008 0.00009 0.00017 1.94060 A15 1.79869 0.00000 -0.00016 -0.00012 -0.00028 1.79841 A16 1.97878 0.00000 -0.00006 -0.00004 -0.00010 1.97868 A17 1.92637 0.00000 -0.00003 0.00009 0.00006 1.92643 A18 1.82071 0.00000 0.00011 -0.00002 0.00009 1.82080 A19 1.89162 0.00001 -0.00006 0.00008 0.00002 1.89164 A20 1.99814 -0.00001 0.00005 -0.00009 -0.00004 1.99810 A21 1.85241 0.00000 0.00011 -0.00002 0.00009 1.85250 A22 2.00650 0.00000 0.00005 0.00001 0.00006 2.00656 A23 1.90241 0.00000 0.00003 -0.00010 -0.00007 1.90233 A24 1.80282 0.00000 -0.00017 0.00011 -0.00006 1.80276 A25 2.00915 0.00001 -0.00004 0.00000 -0.00003 2.00911 A26 2.07893 0.00000 -0.00003 0.00005 0.00002 2.07895 A27 2.19471 -0.00001 0.00006 -0.00005 0.00001 2.19472 A28 2.02694 0.00000 0.00000 0.00004 0.00004 2.02698 A29 2.06978 0.00001 0.00003 0.00001 0.00004 2.06982 A30 2.18578 -0.00001 -0.00003 -0.00004 -0.00008 2.18570 A31 1.86142 -0.00002 -0.00009 0.00002 -0.00006 1.86135 A32 1.68747 0.00000 0.00001 0.00001 0.00002 1.68749 A33 1.94707 0.00001 0.00011 0.00005 0.00016 1.94723 A34 2.04364 -0.00001 -0.00007 0.00001 -0.00007 2.04357 D1 3.13561 0.00000 0.00000 0.00008 0.00008 3.13568 D2 -0.01904 -0.00001 -0.00041 0.00001 -0.00041 -0.01945 D3 0.00155 0.00001 0.00030 0.00000 0.00030 0.00185 D4 3.13009 0.00000 -0.00011 -0.00007 -0.00018 3.12991 D5 -0.12788 0.00000 -0.00086 -0.00020 -0.00106 -0.12895 D6 3.02154 0.00000 -0.00083 -0.00015 -0.00098 3.02056 D7 3.02564 0.00000 -0.00049 -0.00013 -0.00062 3.02501 D8 -0.10813 0.00000 -0.00045 -0.00009 -0.00054 -0.10867 D9 0.10632 0.00001 0.00062 0.00023 0.00086 0.10718 D10 2.36360 0.00001 0.00066 0.00025 0.00091 2.36451 D11 -1.97824 0.00001 0.00074 0.00020 0.00094 -1.97730 D12 -3.04688 0.00001 0.00026 0.00017 0.00043 -3.04645 D13 -0.78960 0.00001 0.00029 0.00019 0.00048 -0.78912 D14 1.15174 0.00001 0.00037 0.00014 0.00051 1.15226 D15 3.13980 0.00000 -0.00006 0.00002 -0.00005 3.13975 D16 -0.00104 0.00000 0.00003 -0.00003 0.00001 -0.00103 D17 -0.01040 0.00000 -0.00010 -0.00003 -0.00013 -0.01053 D18 3.13195 0.00000 -0.00001 -0.00007 -0.00008 3.13187 D19 0.94673 0.00000 0.00032 -0.00003 0.00030 0.94703 D20 -3.07113 0.00000 0.00037 -0.00001 0.00037 -3.07077 D21 -1.09450 -0.00001 0.00026 0.00007 0.00033 -1.09418 D22 -2.18733 0.00000 0.00036 0.00002 0.00037 -2.18695 D23 0.07800 0.00000 0.00041 0.00004 0.00044 0.07844 D24 2.05463 -0.00001 0.00029 0.00011 0.00040 2.05503 D25 0.88458 0.00000 0.00007 -0.00012 -0.00004 0.88454 D26 -2.29491 0.00000 -0.00001 -0.00006 -0.00007 -2.29498 D27 -3.13908 0.00000 0.00016 -0.00008 0.00009 -3.13900 D28 -0.03539 0.00000 0.00008 -0.00002 0.00006 -0.03533 D29 -1.04267 0.00000 0.00017 -0.00001 0.00016 -1.04251 D30 2.06103 0.00000 0.00008 0.00005 0.00013 2.06116 D31 -3.02612 -0.00001 -0.00027 -0.00021 -0.00048 -3.02660 D32 -1.02053 -0.00001 -0.00017 -0.00015 -0.00032 -1.02085 D33 1.13372 -0.00001 -0.00022 -0.00018 -0.00039 1.13333 D34 3.13931 0.00000 -0.00012 -0.00012 -0.00024 3.13907 D35 -0.99756 -0.00001 -0.00020 -0.00016 -0.00036 -0.99792 D36 1.00803 0.00000 -0.00010 -0.00010 -0.00020 1.00783 D37 -0.91337 0.00000 0.00006 0.00009 0.00015 -0.91322 D38 2.25651 0.00001 0.00022 0.00017 0.00040 2.25691 D39 3.10914 0.00001 0.00001 0.00013 0.00014 3.10928 D40 -0.00416 0.00001 0.00017 0.00021 0.00038 -0.00378 D41 1.09544 0.00001 0.00018 0.00005 0.00023 1.09567 D42 -2.01786 0.00001 0.00034 0.00013 0.00048 -2.01738 D43 1.10942 0.00000 -0.00012 -0.00012 -0.00024 1.10918 D44 -0.92457 0.00000 -0.00013 -0.00015 -0.00028 -0.92485 D45 -3.06583 0.00000 -0.00010 -0.00017 -0.00027 -3.06610 D46 -0.00141 0.00000 -0.00018 -0.00001 -0.00019 -0.00160 D47 -3.10226 0.00000 -0.00009 -0.00008 -0.00016 -3.10243 D48 3.10973 -0.00001 -0.00036 -0.00010 -0.00046 3.10927 D49 0.00888 -0.00001 -0.00027 -0.00016 -0.00043 0.00845 D50 -0.06855 0.00000 0.00011 0.00015 0.00025 -0.06830 D51 1.86679 -0.00001 0.00004 0.00019 0.00023 1.86702 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002345 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-3.814060D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.362166 -2.820252 -0.586406 2 6 0 -2.808313 -1.636849 -0.308201 3 6 0 -3.538931 -0.343988 -0.277821 4 6 0 -4.803847 -0.157481 -0.654398 5 1 0 -0.768871 -2.419883 -0.080598 6 1 0 -2.811625 -3.748894 -0.608424 7 6 0 -1.347769 -1.485583 0.029706 8 6 0 -2.659909 0.797311 0.237655 9 1 0 -5.301536 0.801823 -0.615476 10 6 0 -1.402067 0.841049 -0.592702 11 6 0 -0.743873 -0.325572 -0.692285 12 1 0 -3.183589 1.767825 0.344749 13 1 0 -1.091075 1.779932 -1.026318 14 1 0 0.192706 -0.472178 -1.217626 15 1 0 -4.409643 -2.947133 -0.820322 16 1 0 -5.439198 -0.948294 -1.029552 17 16 0 -1.382603 -0.945537 1.831085 18 8 0 -0.010498 -0.621853 2.196205 19 8 0 -2.313319 0.454344 1.599696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335887 0.000000 3 C 2.501670 1.485334 0.000000 4 C 3.028764 2.508095 1.332894 0.000000 5 H 2.672324 2.196421 3.467199 4.661409 0.000000 6 H 1.079795 2.133279 3.497378 4.107226 2.493535 7 C 2.493738 1.506735 2.489780 3.765146 1.104630 8 C 3.776109 2.499023 1.530020 2.510748 3.745350 9 H 4.108701 3.501100 2.129241 1.081422 5.586638 10 C 4.152969 2.863293 2.463666 3.545839 3.361081 11 C 3.618024 2.475658 2.825681 4.063629 2.181954 12 H 4.685018 3.486974 2.230161 2.707459 4.852699 13 H 5.149084 3.890886 3.326152 4.204351 4.317018 14 H 4.306855 3.345089 3.850296 5.038035 2.451737 15 H 1.080752 2.131519 2.798001 2.822248 3.752387 16 H 2.831018 2.813541 2.131032 1.081572 4.987789 17 S 3.643829 2.662162 3.075565 4.301577 2.490963 18 O 4.879504 3.889734 4.318317 5.596228 2.998645 19 O 4.074568 2.873705 2.380028 3.414381 3.670134 6 7 8 9 10 6 H 0.000000 7 C 2.769957 0.000000 8 C 4.626753 2.641317 0.000000 9 H 5.187362 4.613106 2.775976 0.000000 10 C 4.801528 2.409056 1.507836 3.899732 0.000000 11 C 4.000221 1.493850 2.407665 4.695659 1.343183 12 H 5.610801 3.748886 1.107975 2.518112 2.216202 13 H 5.805415 3.441607 2.241520 4.342058 1.079926 14 H 4.487092 2.226182 3.444830 5.672067 2.158332 15 H 1.800384 3.497678 4.266351 3.859029 4.842277 16 H 3.863269 4.260340 3.518153 1.803696 4.437455 17 S 3.981472 1.880912 2.684781 4.939328 3.011148 18 O 5.048826 2.688502 3.587384 6.158529 3.443044 19 O 4.774025 2.675906 1.446689 3.735929 2.405521 11 12 13 14 15 11 C 0.000000 12 H 3.377865 0.000000 13 H 2.159924 2.501717 0.000000 14 H 1.083815 4.342580 2.599363 0.000000 15 H 4.508531 5.009135 5.779314 5.240694 0.000000 16 H 4.748433 3.788638 5.133167 5.655121 2.258123 17 S 2.675768 3.579816 3.959536 3.464146 4.494365 18 O 2.994829 4.382575 4.161835 3.423147 5.818835 19 O 2.885240 2.014323 3.185438 3.882770 4.671307 16 17 18 19 16 H 0.000000 17 S 4.963791 0.000000 18 O 6.323200 1.456281 0.000000 19 O 4.318734 1.696891 2.610940 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 1.799203 -2.049777 0.021309 2 6 0 1.070728 -0.939892 0.169874 3 6 0 1.526410 0.428332 -0.185840 4 6 0 2.759030 0.761775 -0.568029 5 1 0 -0.656137 -1.954179 1.071777 6 1 0 1.450833 -3.035517 0.291329 7 6 0 -0.334500 -0.960116 0.713175 8 6 0 0.401753 1.457403 -0.054999 9 1 0 3.051435 1.771773 -0.820767 10 6 0 -0.171312 1.361209 1.336372 11 6 0 -0.541155 0.127171 1.716514 12 1 0 0.676204 2.481095 -0.378015 13 1 0 -0.276899 2.260754 1.924513 14 1 0 -1.002210 -0.123025 2.664925 15 1 0 2.804107 -2.053600 -0.376406 16 1 0 3.569989 0.051868 -0.658447 17 16 0 -1.369070 -0.431200 -0.765927 18 8 0 -2.733908 -0.270141 -0.284229 19 8 0 -0.612734 1.068065 -1.010060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651722 0.9800506 0.8638710 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2267439919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000314 0.000022 0.000082 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) = -0.340880932782E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 0.9990 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 0.000001221 0.000005627 0.000007817 2 6 0.000013018 -0.000021955 -0.000004507 3 6 -0.000005185 0.000015669 -0.000003610 4 6 -0.000000696 -0.000001712 0.000002042 5 1 0.000001232 0.000000173 -0.000009922 6 1 -0.000001971 -0.000000546 -0.000001978 7 6 -0.000007472 0.000003580 0.000009856 8 6 0.000036587 -0.000020554 0.000029861 9 1 -0.000002145 -0.000000845 -0.000001329 10 6 -0.000012441 -0.000007418 -0.000002700 11 6 -0.000002921 0.000010208 0.000001128 12 1 -0.000011689 0.000006735 -0.000008328 13 1 0.000008967 -0.000001341 0.000005061 14 1 -0.000003269 0.000002102 -0.000002159 15 1 -0.000001321 -0.000001863 -0.000002172 16 1 -0.000002918 -0.000000072 -0.000001281 17 16 0.000010584 0.000010528 0.000006426 18 8 -0.000006872 -0.000009572 -0.000003387 19 8 -0.000012710 0.000011257 -0.000020818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036587 RMS 0.000010139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021024 RMS 0.000004193 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.07D-08 DEPred=-3.81D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 3.08D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00785 0.01368 0.01599 0.01799 Eigenvalues --- 0.01813 0.01952 0.02075 0.02568 0.04341 Eigenvalues --- 0.04471 0.04664 0.06230 0.06662 0.07646 Eigenvalues --- 0.08563 0.09905 0.12094 0.12819 0.14284 Eigenvalues --- 0.14874 0.15786 0.15993 0.16001 0.16059 Eigenvalues --- 0.16079 0.16270 0.19114 0.21203 0.24336 Eigenvalues --- 0.24980 0.30018 0.33419 0.33705 0.33773 Eigenvalues --- 0.34336 0.35425 0.37174 0.37227 0.37242 Eigenvalues --- 0.37285 0.38210 0.40234 0.41892 0.42724 Eigenvalues --- 0.50882 0.62117 0.68421 0.73235 0.79046 Eigenvalues --- 0.84695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.38605680D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24999 -0.14868 -0.28606 0.20238 -0.01763 Iteration 1 RMS(Cart)= 0.00012204 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52446 0.00000 -0.00002 0.00001 -0.00001 2.52445 R2 2.04052 0.00000 -0.00001 0.00000 0.00000 2.04051 R3 2.04232 0.00000 0.00000 0.00000 0.00000 2.04233 R4 2.80687 0.00001 0.00001 0.00001 0.00003 2.80690 R5 2.84732 -0.00001 0.00001 -0.00003 -0.00002 2.84730 R6 2.51880 0.00001 0.00002 -0.00001 0.00000 2.51881 R7 2.89132 0.00000 -0.00001 0.00002 0.00001 2.89133 R8 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R9 2.04387 0.00000 0.00000 0.00000 0.00001 2.04388 R10 2.08745 0.00000 0.00004 -0.00002 0.00002 2.08747 R11 2.82297 0.00000 0.00000 0.00000 0.00000 2.82296 R12 3.55441 0.00000 -0.00002 0.00002 -0.00001 3.55440 R13 2.84940 -0.00001 -0.00003 0.00000 -0.00003 2.84937 R14 2.09377 0.00001 0.00004 0.00000 0.00004 2.09381 R15 2.73385 -0.00002 -0.00002 -0.00006 -0.00009 2.73376 R16 2.53825 -0.00001 0.00000 -0.00002 -0.00001 2.53824 R17 2.04076 0.00000 0.00000 0.00000 0.00000 2.04077 R18 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R19 2.75197 -0.00001 -0.00004 0.00000 -0.00003 2.75194 R20 3.20666 0.00000 0.00002 0.00002 0.00004 3.20670 A1 2.15881 0.00000 0.00000 0.00001 0.00001 2.15882 A2 2.15425 0.00000 -0.00001 0.00001 0.00000 2.15424 A3 1.97010 0.00000 0.00001 -0.00002 -0.00001 1.97009 A4 2.17899 0.00000 -0.00001 0.00000 0.00000 2.17899 A5 2.13829 0.00001 0.00003 0.00001 0.00004 2.13834 A6 1.96583 0.00000 -0.00003 -0.00001 -0.00004 1.96579 A7 2.19299 0.00000 -0.00001 -0.00001 -0.00002 2.19297 A8 1.95365 0.00000 0.00001 0.00000 0.00000 1.95365 A9 2.13652 0.00001 0.00001 0.00001 0.00002 2.13654 A10 2.15400 0.00000 0.00001 0.00001 0.00001 2.15402 A11 2.15695 0.00000 -0.00001 0.00001 0.00000 2.15695 A12 1.97223 0.00000 0.00000 -0.00001 -0.00002 1.97222 A13 1.98307 0.00000 -0.00002 0.00001 -0.00002 1.98305 A14 1.94060 0.00000 0.00004 -0.00002 0.00002 1.94062 A15 1.79841 0.00000 -0.00005 0.00001 -0.00004 1.79837 A16 1.97868 0.00000 -0.00004 -0.00003 -0.00006 1.97862 A17 1.92643 0.00000 0.00006 0.00001 0.00007 1.92650 A18 1.82080 0.00000 0.00001 0.00002 0.00003 1.82082 A19 1.89164 0.00000 0.00002 -0.00003 -0.00001 1.89163 A20 1.99810 -0.00001 -0.00003 -0.00006 -0.00009 1.99801 A21 1.85250 0.00000 0.00001 0.00005 0.00006 1.85256 A22 2.00656 0.00000 0.00002 -0.00002 0.00000 2.00656 A23 1.90233 0.00000 0.00000 0.00002 0.00002 1.90235 A24 1.80276 0.00000 -0.00002 0.00006 0.00003 1.80280 A25 2.00911 0.00000 -0.00001 -0.00001 -0.00002 2.00909 A26 2.07895 0.00000 0.00002 0.00002 0.00004 2.07899 A27 2.19472 -0.00001 -0.00001 -0.00001 -0.00003 2.19470 A28 2.02698 0.00000 0.00001 0.00000 0.00001 2.02698 A29 2.06982 0.00000 0.00003 -0.00001 0.00002 2.06984 A30 2.18570 0.00000 -0.00003 0.00000 -0.00003 2.18567 A31 1.86135 0.00000 -0.00005 0.00001 -0.00004 1.86131 A32 1.68749 0.00000 0.00001 0.00000 0.00001 1.68750 A33 1.94723 0.00000 0.00004 0.00004 0.00009 1.94731 A34 2.04357 0.00000 -0.00002 -0.00001 -0.00004 2.04354 D1 3.13568 0.00000 0.00005 -0.00004 0.00002 3.13570 D2 -0.01945 0.00000 -0.00011 0.00000 -0.00011 -0.01955 D3 0.00185 0.00000 0.00010 0.00000 0.00010 0.00195 D4 3.12991 0.00000 -0.00007 0.00004 -0.00003 3.12988 D5 -0.12895 0.00000 -0.00023 0.00002 -0.00021 -0.12915 D6 3.02056 0.00000 -0.00027 0.00003 -0.00024 3.02032 D7 3.02501 0.00000 -0.00007 -0.00002 -0.00009 3.02492 D8 -0.10867 0.00000 -0.00012 -0.00001 -0.00012 -0.10879 D9 0.10718 0.00000 0.00028 -0.00002 0.00026 0.10744 D10 2.36451 0.00000 0.00025 -0.00006 0.00018 2.36469 D11 -1.97730 0.00000 0.00025 -0.00004 0.00021 -1.97710 D12 -3.04645 0.00000 0.00013 0.00002 0.00015 -3.04630 D13 -0.78912 0.00000 0.00010 -0.00003 0.00007 -0.78905 D14 1.15226 0.00000 0.00010 -0.00001 0.00009 1.15235 D15 3.13975 0.00000 -0.00002 0.00001 -0.00001 3.13974 D16 -0.00103 0.00000 -0.00005 0.00001 -0.00004 -0.00107 D17 -0.01053 0.00000 0.00002 -0.00001 0.00002 -0.01051 D18 3.13187 0.00000 0.00000 -0.00001 0.00000 3.13187 D19 0.94703 0.00000 0.00007 0.00004 0.00010 0.94713 D20 -3.07077 0.00000 0.00009 -0.00007 0.00002 -3.07075 D21 -1.09418 0.00000 0.00005 0.00000 0.00005 -1.09412 D22 -2.18695 0.00000 0.00002 0.00005 0.00007 -2.18688 D23 0.07844 0.00000 0.00005 -0.00005 -0.00001 0.07843 D24 2.05503 0.00000 0.00001 0.00001 0.00003 2.05506 D25 0.88454 0.00000 0.00002 0.00004 0.00006 0.88459 D26 -2.29498 0.00000 -0.00001 0.00008 0.00007 -2.29491 D27 -3.13900 0.00000 -0.00001 0.00002 0.00001 -3.13899 D28 -0.03533 0.00000 -0.00004 0.00005 0.00001 -0.03531 D29 -1.04251 0.00000 0.00005 0.00003 0.00008 -1.04243 D30 2.06116 0.00000 0.00002 0.00006 0.00009 2.06125 D31 -3.02660 -0.00001 -0.00007 -0.00008 -0.00016 -3.02675 D32 -1.02085 0.00000 -0.00004 -0.00004 -0.00007 -1.02092 D33 1.13333 0.00000 -0.00005 -0.00010 -0.00016 1.13317 D34 3.13907 0.00000 -0.00002 -0.00005 -0.00007 3.13900 D35 -0.99792 0.00000 -0.00005 -0.00009 -0.00014 -0.99806 D36 1.00783 0.00000 -0.00001 -0.00004 -0.00005 1.00778 D37 -0.91322 0.00000 0.00005 -0.00003 0.00002 -0.91320 D38 2.25691 0.00000 0.00018 -0.00002 0.00016 2.25707 D39 3.10928 0.00001 0.00006 0.00010 0.00015 3.10943 D40 -0.00378 0.00001 0.00018 0.00011 0.00029 -0.00349 D41 1.09567 0.00000 0.00007 0.00002 0.00009 1.09577 D42 -2.01738 0.00001 0.00020 0.00003 0.00024 -2.01715 D43 1.10918 0.00000 0.00000 -0.00005 -0.00004 1.10914 D44 -0.92485 0.00000 -0.00003 -0.00004 -0.00007 -0.92492 D45 -3.06610 0.00000 -0.00003 -0.00007 -0.00010 -3.06620 D46 -0.00160 0.00000 -0.00007 0.00000 -0.00007 -0.00167 D47 -3.10243 0.00000 -0.00005 -0.00004 -0.00008 -3.10251 D48 3.10927 0.00000 -0.00021 -0.00001 -0.00022 3.10905 D49 0.00845 0.00000 -0.00018 -0.00005 -0.00023 0.00822 D50 -0.06830 0.00000 0.00000 0.00005 0.00005 -0.06825 D51 1.86702 0.00000 -0.00004 0.00007 0.00003 1.86705 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-7.984813D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3359 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0798 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0808 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4853 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5067 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3329 -DE/DX = 0.0 ! ! R7 R(3,8) 1.53 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0814 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0816 -DE/DX = 0.0 ! ! R10 R(5,7) 1.1046 -DE/DX = 0.0 ! ! R11 R(7,11) 1.4938 -DE/DX = 0.0 ! ! R12 R(7,17) 1.8809 -DE/DX = 0.0 ! ! R13 R(8,10) 1.5078 -DE/DX = 0.0 ! ! R14 R(8,12) 1.108 -DE/DX = 0.0 ! ! R15 R(8,19) 1.4467 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3432 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.6969 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.6909 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.4292 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.8785 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.8471 -DE/DX = 0.0 ! ! A5 A(1,2,7) 122.5153 -DE/DX = 0.0 ! ! A6 A(3,2,7) 112.6337 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.649 -DE/DX = 0.0 ! ! A8 A(2,3,8) 111.9359 -DE/DX = 0.0 ! ! A9 A(4,3,8) 122.4135 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.4152 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.5841 -DE/DX = 0.0 ! ! A12 A(9,4,16) 113.0006 -DE/DX = 0.0 ! ! A13 A(2,7,5) 113.6214 -DE/DX = 0.0 ! ! A14 A(2,7,11) 111.1881 -DE/DX = 0.0 ! ! A15 A(2,7,17) 103.0414 -DE/DX = 0.0 ! ! A16 A(5,7,11) 113.3701 -DE/DX = 0.0 ! ! A17 A(5,7,17) 110.3763 -DE/DX = 0.0 ! ! A18 A(11,7,17) 104.324 -DE/DX = 0.0 ! ! A19 A(3,8,10) 108.383 -DE/DX = 0.0 ! ! A20 A(3,8,12) 114.4824 -DE/DX = 0.0 ! ! A21 A(3,8,19) 106.1406 -DE/DX = 0.0 ! ! A22 A(10,8,12) 114.9675 -DE/DX = 0.0 ! ! A23 A(10,8,19) 108.9956 -DE/DX = 0.0 ! ! A24 A(12,8,19) 103.2906 -DE/DX = 0.0 ! ! A25 A(8,10,11) 115.1137 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.1151 -DE/DX = 0.0 ! ! A27 A(11,10,13) 125.7485 -DE/DX = 0.0 ! ! A28 A(7,11,10) 116.1371 -DE/DX = 0.0 ! ! A29 A(7,11,14) 118.5917 -DE/DX = 0.0 ! ! A30 A(10,11,14) 125.2314 -DE/DX = 0.0 ! ! A31 A(7,17,18) 106.6478 -DE/DX = 0.0 ! ! A32 A(7,17,19) 96.6859 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5679 -DE/DX = 0.0 ! ! A34 A(8,19,17) 117.0881 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.6614 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -1.1142 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.106 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 179.3305 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -7.388 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 173.0652 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 173.3205 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -6.2262 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 6.1407 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 135.4763 -DE/DX = 0.0 ! ! D11 D(1,2,7,17) -113.2911 -DE/DX = 0.0 ! ! D12 D(3,2,7,5) -174.5488 -DE/DX = 0.0 ! ! D13 D(3,2,7,11) -45.2133 -DE/DX = 0.0 ! ! D14 D(3,2,7,17) 66.0194 -DE/DX = 0.0 ! ! D15 D(2,3,4,9) 179.8945 -DE/DX = 0.0 ! ! D16 D(2,3,4,16) -0.0591 -DE/DX = 0.0 ! ! D17 D(8,3,4,9) -0.6035 -DE/DX = 0.0 ! ! D18 D(8,3,4,16) 179.4429 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) 54.2607 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -175.942 -DE/DX = 0.0 ! ! D21 D(2,3,8,19) -62.6917 -DE/DX = 0.0 ! ! D22 D(4,3,8,10) -125.303 -DE/DX = 0.0 ! ! D23 D(4,3,8,12) 4.4943 -DE/DX = 0.0 ! ! D24 D(4,3,8,19) 117.7446 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) 50.6802 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) -131.4927 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) -179.8513 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -2.0241 -DE/DX = 0.0 ! ! D29 D(17,7,11,10) -59.7313 -DE/DX = 0.0 ! ! D30 D(17,7,11,14) 118.0958 -DE/DX = 0.0 ! ! D31 D(2,7,17,18) -173.4112 -DE/DX = 0.0 ! ! D32 D(2,7,17,19) -58.4903 -DE/DX = 0.0 ! ! D33 D(5,7,17,18) 64.9348 -DE/DX = 0.0 ! ! D34 D(5,7,17,19) 179.8557 -DE/DX = 0.0 ! ! D35 D(11,7,17,18) -57.1765 -DE/DX = 0.0 ! ! D36 D(11,7,17,19) 57.7444 -DE/DX = 0.0 ! ! D37 D(3,8,10,11) -52.3237 -DE/DX = 0.0 ! ! D38 D(3,8,10,13) 129.3113 -DE/DX = 0.0 ! ! D39 D(12,8,10,11) 178.1484 -DE/DX = 0.0 ! ! D40 D(12,8,10,13) -0.2166 -DE/DX = 0.0 ! ! D41 D(19,8,10,11) 62.7774 -DE/DX = 0.0 ! ! D42 D(19,8,10,13) -115.5876 -DE/DX = 0.0 ! ! D43 D(3,8,19,17) 63.5513 -DE/DX = 0.0 ! ! D44 D(10,8,19,17) -52.9899 -DE/DX = 0.0 ! ! D45 D(12,8,19,17) -175.6746 -DE/DX = 0.0 ! ! D46 D(8,10,11,7) -0.0917 -DE/DX = 0.0 ! ! D47 D(8,10,11,14) -177.7559 -DE/DX = 0.0 ! ! D48 D(13,10,11,7) 178.1483 -DE/DX = 0.0 ! ! D49 D(13,10,11,14) 0.4841 -DE/DX = 0.0 ! ! D50 D(7,17,19,8) -3.9133 -DE/DX = 0.0 ! ! D51 D(18,17,19,8) 106.9723 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.362166 -2.820252 -0.586406 2 6 0 -2.808313 -1.636849 -0.308201 3 6 0 -3.538931 -0.343988 -0.277821 4 6 0 -4.803847 -0.157481 -0.654398 5 1 0 -0.768871 -2.419883 -0.080598 6 1 0 -2.811625 -3.748894 -0.608424 7 6 0 -1.347769 -1.485583 0.029706 8 6 0 -2.659909 0.797311 0.237655 9 1 0 -5.301536 0.801823 -0.615476 10 6 0 -1.402067 0.841049 -0.592702 11 6 0 -0.743873 -0.325572 -0.692285 12 1 0 -3.183589 1.767825 0.344749 13 1 0 -1.091075 1.779932 -1.026318 14 1 0 0.192706 -0.472178 -1.217626 15 1 0 -4.409643 -2.947133 -0.820322 16 1 0 -5.439198 -0.948294 -1.029552 17 16 0 -1.382603 -0.945537 1.831085 18 8 0 -0.010498 -0.621853 2.196205 19 8 0 -2.313319 0.454344 1.599696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335887 0.000000 3 C 2.501670 1.485334 0.000000 4 C 3.028764 2.508095 1.332894 0.000000 5 H 2.672324 2.196421 3.467199 4.661409 0.000000 6 H 1.079795 2.133279 3.497378 4.107226 2.493535 7 C 2.493738 1.506735 2.489780 3.765146 1.104630 8 C 3.776109 2.499023 1.530020 2.510748 3.745350 9 H 4.108701 3.501100 2.129241 1.081422 5.586638 10 C 4.152969 2.863293 2.463666 3.545839 3.361081 11 C 3.618024 2.475658 2.825681 4.063629 2.181954 12 H 4.685018 3.486974 2.230161 2.707459 4.852699 13 H 5.149084 3.890886 3.326152 4.204351 4.317018 14 H 4.306855 3.345089 3.850296 5.038035 2.451737 15 H 1.080752 2.131519 2.798001 2.822248 3.752387 16 H 2.831018 2.813541 2.131032 1.081572 4.987789 17 S 3.643829 2.662162 3.075565 4.301577 2.490963 18 O 4.879504 3.889734 4.318317 5.596228 2.998645 19 O 4.074568 2.873705 2.380028 3.414381 3.670134 6 7 8 9 10 6 H 0.000000 7 C 2.769957 0.000000 8 C 4.626753 2.641317 0.000000 9 H 5.187362 4.613106 2.775976 0.000000 10 C 4.801528 2.409056 1.507836 3.899732 0.000000 11 C 4.000221 1.493850 2.407665 4.695659 1.343183 12 H 5.610801 3.748886 1.107975 2.518112 2.216202 13 H 5.805415 3.441607 2.241520 4.342058 1.079926 14 H 4.487092 2.226182 3.444830 5.672067 2.158332 15 H 1.800384 3.497678 4.266351 3.859029 4.842277 16 H 3.863269 4.260340 3.518153 1.803696 4.437455 17 S 3.981472 1.880912 2.684781 4.939328 3.011148 18 O 5.048826 2.688502 3.587384 6.158529 3.443044 19 O 4.774025 2.675906 1.446689 3.735929 2.405521 11 12 13 14 15 11 C 0.000000 12 H 3.377865 0.000000 13 H 2.159924 2.501717 0.000000 14 H 1.083815 4.342580 2.599363 0.000000 15 H 4.508531 5.009135 5.779314 5.240694 0.000000 16 H 4.748433 3.788638 5.133167 5.655121 2.258123 17 S 2.675768 3.579816 3.959536 3.464146 4.494365 18 O 2.994829 4.382575 4.161835 3.423147 5.818835 19 O 2.885240 2.014323 3.185438 3.882770 4.671307 16 17 18 19 16 H 0.000000 17 S 4.963791 0.000000 18 O 6.323200 1.456281 0.000000 19 O 4.318734 1.696891 2.610940 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 1.799203 -2.049777 0.021309 2 6 0 1.070728 -0.939892 0.169874 3 6 0 1.526410 0.428332 -0.185840 4 6 0 2.759030 0.761775 -0.568029 5 1 0 -0.656137 -1.954179 1.071777 6 1 0 1.450833 -3.035517 0.291329 7 6 0 -0.334500 -0.960116 0.713175 8 6 0 0.401753 1.457403 -0.054999 9 1 0 3.051435 1.771773 -0.820767 10 6 0 -0.171312 1.361209 1.336372 11 6 0 -0.541155 0.127171 1.716514 12 1 0 0.676204 2.481095 -0.378015 13 1 0 -0.276899 2.260754 1.924513 14 1 0 -1.002210 -0.123025 2.664925 15 1 0 2.804107 -2.053600 -0.376406 16 1 0 3.569989 0.051868 -0.658447 17 16 0 -1.369070 -0.431200 -0.765927 18 8 0 -2.733908 -0.270141 -0.284229 19 8 0 -0.612734 1.068065 -1.010060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651722 0.9800506 0.8638710 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04102 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47412 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11455 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22680 0.23120 0.26576 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04102 -1.01047 -0.99285 1 1 C 1S 0.05280 -0.11036 -0.32607 -0.15157 0.31609 2 1PX -0.02878 0.03202 0.06469 -0.01057 -0.08161 3 1PY 0.03307 -0.05994 -0.10815 -0.05677 0.05428 4 1PZ 0.00519 -0.00542 -0.01444 0.01594 0.01912 5 2 C 1S 0.18038 -0.25094 -0.39755 -0.11011 0.27672 6 1PX -0.06385 0.00892 -0.05187 -0.14817 -0.02917 7 1PY 0.04676 -0.06065 0.05815 -0.01219 -0.18085 8 1PZ 0.00785 0.00086 0.00246 0.08057 0.01134 9 3 C 1S 0.15920 -0.29679 -0.21367 -0.32533 -0.26868 10 1PX -0.07402 0.06128 -0.08513 -0.13132 -0.07632 11 1PY -0.00923 -0.00193 0.11432 -0.01277 -0.17316 12 1PZ 0.01950 -0.01738 -0.01837 0.06990 0.01996 13 4 C 1S 0.04093 -0.13493 -0.18226 -0.35933 -0.30133 14 1PX -0.03465 0.07587 0.05063 0.09912 0.09126 15 1PY -0.00746 0.01702 0.05138 0.03615 -0.02268 16 1PZ 0.00994 -0.02302 -0.02730 -0.02402 -0.02802 17 5 H 1S 0.08821 -0.03356 -0.09776 0.09589 0.10450 18 6 H 1S 0.01854 -0.03360 -0.11814 -0.04118 0.13783 19 7 C 1S 0.28228 -0.14390 -0.20809 0.25204 0.20629 20 1PX -0.01906 -0.09729 -0.08571 -0.03622 0.06456 21 1PY 0.08808 -0.05443 0.02949 0.08454 -0.06843 22 1PZ -0.04885 -0.01657 0.00572 0.09618 -0.06266 23 8 C 1S 0.22267 -0.32569 0.17613 -0.07239 -0.27407 24 1PX -0.05907 0.01475 -0.15980 -0.05487 -0.11654 25 1PY -0.08889 0.08001 -0.00112 0.02283 -0.02591 26 1PZ 0.00387 0.00121 -0.10517 0.16040 -0.10205 27 9 H 1S 0.01300 -0.04654 -0.05220 -0.13497 -0.13519 28 10 C 1S 0.19178 -0.22665 0.03521 0.32551 -0.27045 29 1PX -0.00322 -0.02633 -0.00756 -0.05054 -0.03508 30 1PY -0.08141 0.06161 0.03506 -0.13573 0.00528 31 1PZ -0.05929 0.06793 -0.05442 0.06005 0.03376 32 11 C 1S 0.21973 -0.17918 -0.07498 0.44143 -0.09935 33 1PX 0.02100 -0.05279 -0.02045 0.02673 -0.01939 34 1PY 0.00467 -0.03895 0.05326 0.04914 -0.12495 35 1PZ -0.10012 0.05907 0.01430 -0.05545 -0.00807 36 12 H 1S 0.05724 -0.10946 0.06967 -0.05334 -0.13525 37 13 H 1S 0.04646 -0.06483 0.01624 0.11324 -0.11177 38 14 H 1S 0.05920 -0.04573 -0.03104 0.16769 -0.03106 39 15 H 1S 0.01404 -0.03965 -0.12366 -0.08238 0.10201 40 16 H 1S 0.01163 -0.04427 -0.08570 -0.14378 -0.09389 41 17 S 1S 0.52272 0.27356 0.01952 -0.04695 0.11104 42 1PX -0.08341 -0.28342 0.07708 0.04398 0.16377 43 1PY 0.10778 0.00365 0.14175 -0.07037 0.05693 44 1PZ 0.16693 0.05742 -0.05580 0.06088 -0.00887 45 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00103 46 1D+1 -0.01771 -0.03896 -0.00026 0.01642 0.01566 47 1D-1 -0.00383 -0.00044 0.00074 -0.00052 -0.01259 48 1D+2 0.03955 0.04547 -0.02104 -0.00596 -0.02507 49 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 50 18 O 1S 0.39409 0.49871 -0.10833 -0.10963 -0.21248 51 1PX 0.22871 0.20494 -0.02716 -0.02811 -0.02795 52 1PY -0.01127 -0.02737 0.02796 -0.00669 0.01513 53 1PZ -0.05399 -0.07618 0.00415 0.02953 0.01723 54 19 O 1S 0.30178 -0.20399 0.59895 -0.29473 0.33273 55 1PX 0.00400 -0.12758 0.06046 -0.04015 -0.06339 56 1PY -0.10053 -0.02791 -0.02213 0.01397 -0.10102 57 1PZ 0.11693 -0.09062 0.11233 -0.01401 -0.01496 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.37968 0.24378 -0.05596 -0.21311 -0.22151 2 1PX -0.01246 0.06669 0.01651 -0.02792 -0.19161 3 1PY 0.01921 -0.01917 0.07803 0.16691 0.16841 4 1PZ 0.00498 -0.01474 -0.02985 0.00418 0.05563 5 2 C 1S 0.11745 -0.10163 0.10424 0.23462 0.22380 6 1PX 0.14669 0.18742 0.07825 0.05653 -0.16081 7 1PY -0.16506 -0.12674 0.14479 0.24232 -0.06174 8 1PZ -0.02592 -0.02685 -0.09043 -0.00993 0.07153 9 3 C 1S -0.12496 -0.10444 0.13884 0.22588 -0.20156 10 1PX -0.15769 0.24771 -0.08045 -0.08789 0.09506 11 1PY -0.01068 -0.03839 -0.12893 -0.22677 -0.13856 12 1PZ 0.05337 -0.05071 0.06766 0.05682 0.02935 13 4 C 1S -0.31402 0.27793 -0.15260 -0.18018 0.19339 14 1PX 0.02442 0.06896 -0.06567 -0.11166 0.22108 15 1PY 0.00472 -0.03310 -0.06341 -0.10639 0.00404 16 1PZ -0.00507 -0.01059 0.03678 0.04607 -0.04613 17 5 H 1S -0.11353 -0.09677 -0.22221 -0.11525 0.07220 18 6 H 1S 0.16831 0.10820 -0.07567 -0.18202 -0.15611 19 7 C 1S -0.27640 -0.22372 -0.27469 -0.11313 0.12886 20 1PX 0.08635 -0.05705 0.04172 0.16730 0.20625 21 1PY -0.04263 0.05867 0.09538 0.10484 -0.14102 22 1PZ -0.00694 0.11280 -0.21474 0.10660 -0.12246 23 8 C 1S 0.29285 -0.28839 -0.08218 -0.18973 -0.09897 24 1PX -0.07887 -0.10306 0.06630 0.00956 -0.18830 25 1PY 0.08121 0.01627 -0.10089 -0.16914 0.10950 26 1PZ 0.05294 0.04196 0.22022 -0.08929 0.13365 27 9 H 1S -0.13681 0.12209 -0.12072 -0.16554 0.14045 28 10 C 1S 0.24729 0.24708 0.21674 -0.10074 0.25161 29 1PX 0.04015 -0.11781 0.02914 -0.04026 0.01299 30 1PY 0.09008 -0.10016 0.04751 -0.15612 0.19327 31 1PZ -0.07412 0.19259 0.01267 0.11005 0.00827 32 11 C 1S -0.10879 0.31953 -0.17889 0.16370 -0.22789 33 1PX 0.03159 -0.02414 0.05199 0.03116 0.09244 34 1PY 0.16084 0.17520 0.23447 0.00446 0.12046 35 1PZ 0.02983 0.09920 -0.03031 0.06475 -0.08701 36 12 H 1S 0.14708 -0.13476 -0.11564 -0.16326 -0.03239 37 13 H 1S 0.12949 0.13168 0.12286 -0.08549 0.21843 38 14 H 1S -0.06131 0.17647 -0.14302 0.09855 -0.19450 39 15 H 1S 0.16302 0.15459 -0.01649 -0.12142 -0.21812 40 16 H 1S -0.13021 0.17301 -0.07907 -0.10096 0.18434 41 17 S 1S -0.20608 -0.03164 0.33903 -0.31877 -0.13039 42 1PX 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1S 0.84100 28 10 C 1S 1.12567 29 1PX 1.05463 30 1PY 1.05703 31 1PZ 1.03198 32 11 C 1S 1.11027 33 1PX 0.97525 34 1PY 0.95439 35 1PZ 1.02209 36 12 H 1S 0.85070 37 13 H 1S 0.83069 38 14 H 1S 0.84560 39 15 H 1S 0.83487 40 16 H 1S 0.84058 41 17 S 1S 1.85308 42 1PX 0.73960 43 1PY 0.81735 44 1PZ 1.03852 45 1D 0 0.04856 46 1D+1 0.09433 47 1D-1 0.02514 48 1D+2 0.08312 49 1D-2 0.11282 50 18 O 1S 1.88290 51 1PX 1.34888 52 1PY 1.68105 53 1PZ 1.74679 54 19 O 1S 1.87967 55 1PX 1.57570 56 1PY 1.55196 57 1PZ 1.56540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384536 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909705 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.320826 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.818499 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838193 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830686 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845598 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834867 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840578 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812508 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659609 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572729 Mulliken charges: 1 1 C -0.384536 2 C 0.090295 3 C -0.047438 4 C -0.320826 5 H 0.181501 6 H 0.161807 7 C -0.422839 8 C 0.161636 9 H 0.158995 10 C -0.269314 11 C -0.062003 12 H 0.149296 13 H 0.169314 14 H 0.154402 15 H 0.165133 16 H 0.159422 17 S 1.187492 18 O -0.659609 19 O -0.572729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057596 2 C 0.090295 3 C -0.047438 4 C -0.002409 7 C -0.241338 8 C 0.310932 10 C -0.100000 11 C 0.092400 17 S 1.187492 18 O -0.659609 19 O -0.572729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6564 Y= -1.1139 Z= 0.5406 Tot= 3.8604 N-N= 3.512267439919D+02 E-N=-6.304232768947D+02 KE=-3.450290089520D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174859 -0.999007 2 O -1.113966 -0.984388 3 O -1.041021 -0.953590 4 O -1.010467 -0.991925 5 O -0.992854 -0.953026 6 O -0.904349 -0.877159 7 O -0.867332 -0.847401 8 O -0.801767 -0.734031 9 O -0.784293 -0.744178 10 O -0.712853 -0.711310 11 O -0.646212 -0.615940 12 O -0.640479 -0.560276 13 O -0.612984 -0.600425 14 O -0.600747 -0.537649 15 O -0.560659 -0.515116 16 O -0.549654 -0.451263 17 O -0.531208 -0.498884 18 O -0.525234 -0.499920 19 O -0.509951 -0.482484 20 O -0.484390 -0.402285 21 O -0.477754 -0.417326 22 O -0.474124 -0.393918 23 O -0.455973 -0.424287 24 O -0.436573 -0.417053 25 O -0.410828 -0.334197 26 O -0.400253 -0.294428 27 O -0.386279 -0.372253 28 O -0.366339 -0.359589 29 O -0.324340 -0.278143 30 V -0.011770 -0.278027 31 V -0.002837 -0.160299 32 V 0.013845 -0.209458 33 V 0.030732 -0.194092 34 V 0.046163 -0.141404 35 V 0.055581 -0.241839 36 V 0.111773 -0.209931 37 V 0.114549 -0.160664 38 V 0.126667 -0.216752 39 V 0.130984 -0.218858 40 V 0.135331 -0.214677 41 V 0.146391 -0.230452 42 V 0.184455 -0.243419 43 V 0.188381 -0.243505 44 V 0.194558 -0.178986 45 V 0.198103 -0.200340 46 V 0.202625 -0.147696 47 V 0.204979 -0.166129 48 V 0.205810 -0.227449 49 V 0.208993 -0.166529 50 V 0.211253 -0.218931 51 V 0.213820 -0.220621 52 V 0.215888 -0.261261 53 V 0.217668 -0.247178 54 V 0.226257 -0.246522 55 V 0.226797 -0.129217 56 V 0.231201 -0.117539 57 V 0.265762 -0.035415 Total kinetic energy from orbitals=-3.450290089520D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8O2S1|JJB215|28-Nov-20 17|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-3.3621660309,-2.8202517299,-0.5 864062261|C,-2.8083127572,-1.6368492825,-0.3082006449|C,-3.5389314636, -0.3439882033,-0.2778214087|C,-4.8038467252,-0.1574812527,-0.654397800 7|H,-0.7688709243,-2.4198826928,-0.0805977894|H,-2.811625205,-3.748893 9699,-0.6084237739|C,-1.3477693437,-1.4855825086,0.0297058519|C,-2.659 9087026,0.7973108666,0.2376547667|H,-5.3015355357,0.8018225568,-0.6154 756534|C,-1.4020673762,0.8410487428,-0.5927018382|C,-0.7438726609,-0.3 255721774,-0.6922854722|H,-3.1835892035,1.7678253824,0.3447493636|H,-1 .0910745298,1.7799315598,-1.0263178072|H,0.1927056356,-0.4721782254,-1 .2176255353|H,-4.4096432676,-2.9471333519,-0.8203217891|H,-5.439198079 1,-0.9482942929,-1.0295517886|S,-1.3826030223,-0.9455373458,1.83108548 94|O,-0.0104980312,-0.6218533735,2.1962051225|O,-2.3133187869,0.454343 7783,1.5996964935||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RM SD=3.103e-009|RMSF=1.014e-005|Dipole=-1.013715,-0.5651055,-0.9796746|P G=C01 [X(C8H8O2S1)]||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 18:37:28 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.3621660309,-2.8202517299,-0.5864062261 C,0,-2.8083127572,-1.6368492825,-0.3082006449 C,0,-3.5389314636,-0.3439882033,-0.2778214087 C,0,-4.8038467252,-0.1574812527,-0.6543978007 H,0,-0.7688709243,-2.4198826928,-0.0805977894 H,0,-2.811625205,-3.7488939699,-0.6084237739 C,0,-1.3477693437,-1.4855825086,0.0297058519 C,0,-2.6599087026,0.7973108666,0.2376547667 H,0,-5.3015355357,0.8018225568,-0.6154756534 C,0,-1.4020673762,0.8410487428,-0.5927018382 C,0,-0.7438726609,-0.3255721774,-0.6922854722 H,0,-3.1835892035,1.7678253824,0.3447493636 H,0,-1.0910745298,1.7799315598,-1.0263178072 H,0,0.1927056356,-0.4721782254,-1.2176255353 H,0,-4.4096432676,-2.9471333519,-0.8203217891 H,0,-5.4391980791,-0.9482942929,-1.0295517886 S,0,-1.3826030223,-0.9455373458,1.8310854894 O,0,-0.0104980312,-0.6218533735,2.1962051225 O,0,-2.3133187869,0.4543437783,1.5996964935 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3359 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0798 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0808 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4853 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5067 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3329 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.53 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0814 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0816 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.1046 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.4938 calculate D2E/DX2 analytically ! ! R12 R(7,17) 1.8809 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.5078 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.108 calculate D2E/DX2 analytically ! ! R15 R(8,19) 1.4467 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3432 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.6969 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.6909 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.4292 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 112.8785 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.8471 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 122.5153 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 112.6337 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 125.649 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 111.9359 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 122.4135 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.4152 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.5841 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 113.0006 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 113.6214 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 111.1881 calculate D2E/DX2 analytically ! ! A15 A(2,7,17) 103.0414 calculate D2E/DX2 analytically ! ! A16 A(5,7,11) 113.3701 calculate D2E/DX2 analytically ! ! A17 A(5,7,17) 110.3763 calculate D2E/DX2 analytically ! ! A18 A(11,7,17) 104.324 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 108.383 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 114.4824 calculate D2E/DX2 analytically ! ! A21 A(3,8,19) 106.1406 calculate D2E/DX2 analytically ! ! A22 A(10,8,12) 114.9675 calculate D2E/DX2 analytically ! ! A23 A(10,8,19) 108.9956 calculate D2E/DX2 analytically ! ! A24 A(12,8,19) 103.2906 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 115.1137 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 119.1151 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 125.7485 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 116.1371 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 118.5917 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 125.2314 calculate D2E/DX2 analytically ! ! A31 A(7,17,18) 106.6478 calculate D2E/DX2 analytically ! ! A32 A(7,17,19) 96.6859 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5679 calculate D2E/DX2 analytically ! ! A34 A(8,19,17) 117.0881 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.6614 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -1.1142 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 0.106 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 179.3305 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -7.388 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 173.0652 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 173.3205 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -6.2262 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 6.1407 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 135.4763 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,17) -113.2911 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,5) -174.5488 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,11) -45.2133 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,17) 66.0194 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,9) 179.8945 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,16) -0.0591 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,9) -0.6035 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,16) 179.4429 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) 54.2607 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) -175.942 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,19) -62.6917 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,10) -125.303 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,12) 4.4943 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,19) 117.7446 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) 50.6802 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) -131.4927 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) -179.8513 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -2.0241 calculate D2E/DX2 analytically ! ! D29 D(17,7,11,10) -59.7313 calculate D2E/DX2 analytically ! ! D30 D(17,7,11,14) 118.0958 calculate D2E/DX2 analytically ! ! D31 D(2,7,17,18) -173.4112 calculate D2E/DX2 analytically ! ! D32 D(2,7,17,19) -58.4903 calculate D2E/DX2 analytically ! ! D33 D(5,7,17,18) 64.9348 calculate D2E/DX2 analytically ! ! D34 D(5,7,17,19) 179.8557 calculate D2E/DX2 analytically ! ! D35 D(11,7,17,18) -57.1765 calculate D2E/DX2 analytically ! ! D36 D(11,7,17,19) 57.7444 calculate D2E/DX2 analytically ! ! D37 D(3,8,10,11) -52.3237 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,13) 129.3113 calculate D2E/DX2 analytically ! ! D39 D(12,8,10,11) 178.1484 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,13) -0.2166 calculate D2E/DX2 analytically ! ! D41 D(19,8,10,11) 62.7774 calculate D2E/DX2 analytically ! ! D42 D(19,8,10,13) -115.5876 calculate D2E/DX2 analytically ! ! D43 D(3,8,19,17) 63.5513 calculate D2E/DX2 analytically ! ! D44 D(10,8,19,17) -52.9899 calculate D2E/DX2 analytically ! ! D45 D(12,8,19,17) -175.6746 calculate D2E/DX2 analytically ! ! D46 D(8,10,11,7) -0.0917 calculate D2E/DX2 analytically ! ! D47 D(8,10,11,14) -177.7559 calculate D2E/DX2 analytically ! ! D48 D(13,10,11,7) 178.1483 calculate D2E/DX2 analytically ! ! D49 D(13,10,11,14) 0.4841 calculate D2E/DX2 analytically ! ! D50 D(7,17,19,8) -3.9133 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,8) 106.9723 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 -3.362166 -2.820252 -0.586406 2 6 0 -2.808313 -1.636849 -0.308201 3 6 0 -3.538931 -0.343988 -0.277821 4 6 0 -4.803847 -0.157481 -0.654398 5 1 0 -0.768871 -2.419883 -0.080598 6 1 0 -2.811625 -3.748894 -0.608424 7 6 0 -1.347769 -1.485583 0.029706 8 6 0 -2.659909 0.797311 0.237655 9 1 0 -5.301536 0.801823 -0.615476 10 6 0 -1.402067 0.841049 -0.592702 11 6 0 -0.743873 -0.325572 -0.692285 12 1 0 -3.183589 1.767825 0.344749 13 1 0 -1.091075 1.779932 -1.026318 14 1 0 0.192706 -0.472178 -1.217626 15 1 0 -4.409643 -2.947133 -0.820322 16 1 0 -5.439198 -0.948294 -1.029552 17 16 0 -1.382603 -0.945537 1.831085 18 8 0 -0.010498 -0.621853 2.196205 19 8 0 -2.313319 0.454344 1.599696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335887 0.000000 3 C 2.501670 1.485334 0.000000 4 C 3.028764 2.508095 1.332894 0.000000 5 H 2.672324 2.196421 3.467199 4.661409 0.000000 6 H 1.079795 2.133279 3.497378 4.107226 2.493535 7 C 2.493738 1.506735 2.489780 3.765146 1.104630 8 C 3.776109 2.499023 1.530020 2.510748 3.745350 9 H 4.108701 3.501100 2.129241 1.081422 5.586638 10 C 4.152969 2.863293 2.463666 3.545839 3.361081 11 C 3.618024 2.475658 2.825681 4.063629 2.181954 12 H 4.685018 3.486974 2.230161 2.707459 4.852699 13 H 5.149084 3.890886 3.326152 4.204351 4.317018 14 H 4.306855 3.345089 3.850296 5.038035 2.451737 15 H 1.080752 2.131519 2.798001 2.822248 3.752387 16 H 2.831018 2.813541 2.131032 1.081572 4.987789 17 S 3.643829 2.662162 3.075565 4.301577 2.490963 18 O 4.879504 3.889734 4.318317 5.596228 2.998645 19 O 4.074568 2.873705 2.380028 3.414381 3.670134 6 7 8 9 10 6 H 0.000000 7 C 2.769957 0.000000 8 C 4.626753 2.641317 0.000000 9 H 5.187362 4.613106 2.775976 0.000000 10 C 4.801528 2.409056 1.507836 3.899732 0.000000 11 C 4.000221 1.493850 2.407665 4.695659 1.343183 12 H 5.610801 3.748886 1.107975 2.518112 2.216202 13 H 5.805415 3.441607 2.241520 4.342058 1.079926 14 H 4.487092 2.226182 3.444830 5.672067 2.158332 15 H 1.800384 3.497678 4.266351 3.859029 4.842277 16 H 3.863269 4.260340 3.518153 1.803696 4.437455 17 S 3.981472 1.880912 2.684781 4.939328 3.011148 18 O 5.048826 2.688502 3.587384 6.158529 3.443044 19 O 4.774025 2.675906 1.446689 3.735929 2.405521 11 12 13 14 15 11 C 0.000000 12 H 3.377865 0.000000 13 H 2.159924 2.501717 0.000000 14 H 1.083815 4.342580 2.599363 0.000000 15 H 4.508531 5.009135 5.779314 5.240694 0.000000 16 H 4.748433 3.788638 5.133167 5.655121 2.258123 17 S 2.675768 3.579816 3.959536 3.464146 4.494365 18 O 2.994829 4.382575 4.161835 3.423147 5.818835 19 O 2.885240 2.014323 3.185438 3.882770 4.671307 16 17 18 19 16 H 0.000000 17 S 4.963791 0.000000 18 O 6.323200 1.456281 0.000000 19 O 4.318734 1.696891 2.610940 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 1.799203 -2.049777 0.021309 2 6 0 1.070728 -0.939892 0.169874 3 6 0 1.526410 0.428332 -0.185840 4 6 0 2.759030 0.761775 -0.568029 5 1 0 -0.656137 -1.954179 1.071777 6 1 0 1.450833 -3.035517 0.291329 7 6 0 -0.334500 -0.960116 0.713175 8 6 0 0.401753 1.457403 -0.054999 9 1 0 3.051435 1.771773 -0.820767 10 6 0 -0.171312 1.361209 1.336372 11 6 0 -0.541155 0.127171 1.716514 12 1 0 0.676204 2.481095 -0.378015 13 1 0 -0.276899 2.260754 1.924513 14 1 0 -1.002210 -0.123025 2.664925 15 1 0 2.804107 -2.053600 -0.376406 16 1 0 3.569989 0.051868 -0.658447 17 16 0 -1.369070 -0.431200 -0.765927 18 8 0 -2.733908 -0.270141 -0.284229 19 8 0 -0.612734 1.068065 -1.010060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651722 0.9800506 0.8638710 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.400001319817 -3.873517163816 0.040267748559 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.023381984066 -1.776138365978 0.321015417386 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 2.884497009761 0.809430380413 -0.351187593984 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 5.213811885968 1.439546374435 -1.073419261549 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -1.239919207486 -3.692862735830 2.025364177212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.741677949121 -5.736296499999 0.550531748839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -0.632113364290 -1.814355557661 1.347705297095 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 0.759202355006 2.754092072528 -0.103933713468 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 5.766375681709 3.348166011550 -1.551025639595 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.323733278416 2.572312313238 2.525376478878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.022634147466 0.240318118023 3.243740699064 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.277839563845 4.688590762322 -0.714344580911 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.523262768986 4.272206253681 3.636802740488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.893903114723 -0.232483014434 5.035978573138 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 5.298994947867 -3.880740756856 -0.711304252053 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 6.746302100332 0.098017253182 -1.244283980960 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 -2.587167907596 -0.814849305069 -1.447392570042 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 -5.166338235000 -0.510492272849 -0.537115903365 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 -1.157899417102 2.018350095400 -1.908737608806 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 351.2267439919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.340880932779E-01 A.U. after 2 cycles NFock= 1 Conv=0.54D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04102 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47775 -0.47412 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11455 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20262 0.20498 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22680 0.23120 0.26576 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04102 -1.01047 -0.99285 1 1 C 1S 0.05280 -0.11036 -0.32607 -0.15157 0.31609 2 1PX -0.02878 0.03202 0.06469 -0.01057 -0.08161 3 1PY 0.03307 -0.05994 -0.10815 -0.05677 0.05428 4 1PZ 0.00519 -0.00542 -0.01444 0.01594 0.01912 5 2 C 1S 0.18038 -0.25094 -0.39755 -0.11011 0.27672 6 1PX -0.06385 0.00892 -0.05187 -0.14817 -0.02917 7 1PY 0.04676 -0.06065 0.05815 -0.01219 -0.18085 8 1PZ 0.00785 0.00086 0.00246 0.08057 0.01134 9 3 C 1S 0.15920 -0.29679 -0.21367 -0.32533 -0.26868 10 1PX -0.07402 0.06128 -0.08513 -0.13132 -0.07632 11 1PY -0.00923 -0.00193 0.11432 -0.01277 -0.17316 12 1PZ 0.01950 -0.01738 -0.01837 0.06990 0.01996 13 4 C 1S 0.04093 -0.13493 -0.18226 -0.35933 -0.30133 14 1PX -0.03465 0.07587 0.05063 0.09912 0.09126 15 1PY -0.00746 0.01702 0.05138 0.03615 -0.02268 16 1PZ 0.00994 -0.02302 -0.02730 -0.02402 -0.02802 17 5 H 1S 0.08821 -0.03356 -0.09776 0.09589 0.10450 18 6 H 1S 0.01854 -0.03360 -0.11814 -0.04118 0.13783 19 7 C 1S 0.28228 -0.14390 -0.20809 0.25204 0.20629 20 1PX -0.01906 -0.09729 -0.08571 -0.03622 0.06456 21 1PY 0.08808 -0.05443 0.02949 0.08454 -0.06843 22 1PZ -0.04885 -0.01657 0.00572 0.09618 -0.06266 23 8 C 1S 0.22267 -0.32569 0.17613 -0.07239 -0.27407 24 1PX -0.05907 0.01475 -0.15980 -0.05487 -0.11654 25 1PY -0.08889 0.08001 -0.00112 0.02283 -0.02591 26 1PZ 0.00387 0.00121 -0.10517 0.16040 -0.10205 27 9 H 1S 0.01300 -0.04654 -0.05220 -0.13497 -0.13519 28 10 C 1S 0.19178 -0.22665 0.03521 0.32551 -0.27045 29 1PX -0.00322 -0.02633 -0.00756 -0.05054 -0.03508 30 1PY -0.08141 0.06161 0.03506 -0.13573 0.00528 31 1PZ -0.05929 0.06793 -0.05442 0.06005 0.03376 32 11 C 1S 0.21973 -0.17918 -0.07498 0.44143 -0.09935 33 1PX 0.02100 -0.05279 -0.02045 0.02673 -0.01939 34 1PY 0.00467 -0.03895 0.05326 0.04914 -0.12495 35 1PZ -0.10012 0.05907 0.01430 -0.05545 -0.00807 36 12 H 1S 0.05724 -0.10946 0.06967 -0.05334 -0.13525 37 13 H 1S 0.04646 -0.06483 0.01624 0.11324 -0.11177 38 14 H 1S 0.05920 -0.04573 -0.03104 0.16769 -0.03106 39 15 H 1S 0.01404 -0.03965 -0.12366 -0.08238 0.10201 40 16 H 1S 0.01163 -0.04427 -0.08570 -0.14378 -0.09389 41 17 S 1S 0.52272 0.27356 0.01952 -0.04695 0.11104 42 1PX -0.08341 -0.28342 0.07708 0.04398 0.16377 43 1PY 0.10778 0.00365 0.14175 -0.07037 0.05693 44 1PZ 0.16693 0.05742 -0.05580 0.06088 -0.00887 45 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00103 46 1D+1 -0.01771 -0.03896 -0.00026 0.01642 0.01566 47 1D-1 -0.00383 -0.00044 0.00074 -0.00052 -0.01259 48 1D+2 0.03955 0.04547 -0.02104 -0.00596 -0.02507 49 1D-2 0.00323 -0.01223 0.02175 -0.00748 0.01317 50 18 O 1S 0.39409 0.49871 -0.10833 -0.10963 -0.21248 51 1PX 0.22871 0.20494 -0.02716 -0.02811 -0.02795 52 1PY -0.01127 -0.02737 0.02796 -0.00669 0.01513 53 1PZ -0.05399 -0.07618 0.00415 0.02953 0.01723 54 19 O 1S 0.30178 -0.20399 0.59895 -0.29473 0.33273 55 1PX 0.00400 -0.12758 0.06046 -0.04015 -0.06339 56 1PY -0.10053 -0.02791 -0.02213 0.01397 -0.10102 57 1PZ 0.11693 -0.09062 0.11233 -0.01401 -0.01496 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.37968 0.24378 -0.05596 -0.21311 -0.22151 2 1PX -0.01246 0.06669 0.01651 -0.02792 -0.19161 3 1PY 0.01921 -0.01917 0.07803 0.16691 0.16841 4 1PZ 0.00498 -0.01474 -0.02985 0.00418 0.05563 5 2 C 1S 0.11745 -0.10163 0.10424 0.23462 0.22380 6 1PX 0.14669 0.18742 0.07825 0.05653 -0.16081 7 1PY -0.16506 -0.12674 0.14479 0.24232 -0.06174 8 1PZ -0.02592 -0.02685 -0.09043 -0.00993 0.07153 9 3 C 1S -0.12496 -0.10444 0.13884 0.22588 -0.20156 10 1PX -0.15769 0.24771 -0.08045 -0.08789 0.09506 11 1PY -0.01068 -0.03839 -0.12893 -0.22677 -0.13856 12 1PZ 0.05337 -0.05071 0.06766 0.05682 0.02935 13 4 C 1S -0.31402 0.27793 -0.15260 -0.18018 0.19339 14 1PX 0.02442 0.06896 -0.06567 -0.11166 0.22108 15 1PY 0.00472 -0.03310 -0.06341 -0.10639 0.00404 16 1PZ -0.00507 -0.01059 0.03678 0.04607 -0.04613 17 5 H 1S -0.11353 -0.09677 -0.22221 -0.11525 0.07220 18 6 H 1S 0.16831 0.10820 -0.07567 -0.18202 -0.15611 19 7 C 1S -0.27640 -0.22372 -0.27469 -0.11313 0.12886 20 1PX 0.08635 -0.05705 0.04172 0.16730 0.20625 21 1PY -0.04263 0.05867 0.09538 0.10484 -0.14102 22 1PZ -0.00694 0.11280 -0.21474 0.10660 -0.12246 23 8 C 1S 0.29285 -0.28839 -0.08218 -0.18973 -0.09897 24 1PX -0.07887 -0.10306 0.06630 0.00956 -0.18830 25 1PY 0.08121 0.01627 -0.10089 -0.16914 0.10950 26 1PZ 0.05294 0.04196 0.22022 -0.08929 0.13365 27 9 H 1S -0.13681 0.12209 -0.12072 -0.16554 0.14045 28 10 C 1S 0.24729 0.24708 0.21674 -0.10074 0.25161 29 1PX 0.04015 -0.11781 0.02914 -0.04026 0.01299 30 1PY 0.09008 -0.10016 0.04751 -0.15612 0.19327 31 1PZ -0.07412 0.19259 0.01267 0.11005 0.00827 32 11 C 1S -0.10879 0.31953 -0.17889 0.16370 -0.22789 33 1PX 0.03159 -0.02414 0.05199 0.03116 0.09244 34 1PY 0.16084 0.17520 0.23447 0.00446 0.12046 35 1PZ 0.02983 0.09920 -0.03031 0.06475 -0.08701 36 12 H 1S 0.14708 -0.13476 -0.11564 -0.16326 -0.03239 37 13 H 1S 0.12949 0.13168 0.12286 -0.08549 0.21843 38 14 H 1S -0.06131 0.17647 -0.14302 0.09855 -0.19450 39 15 H 1S 0.16302 0.15459 -0.01649 -0.12142 -0.21812 40 16 H 1S -0.13021 0.17301 -0.07907 -0.10096 0.18434 41 17 S 1S -0.20608 -0.03164 0.33903 -0.31877 -0.13039 42 1PX -0.16885 -0.03474 0.10894 -0.10087 -0.00107 43 1PY -0.01821 0.13262 0.11653 0.06658 -0.01445 44 1PZ -0.03874 -0.08169 -0.07739 -0.07571 -0.00504 45 1D 0 -0.01037 -0.01008 -0.01472 -0.01359 -0.00692 46 1D+1 -0.02123 -0.01482 0.00218 -0.01821 0.00637 47 1D-1 0.01634 -0.00043 -0.00564 0.00820 -0.00364 48 1D+2 0.02559 -0.01898 -0.02349 0.01423 0.00061 49 1D-2 -0.01060 0.01613 0.02072 0.00410 -0.00954 50 18 O 1S 0.27958 0.00283 -0.28137 0.32046 0.14415 51 1PX -0.01296 -0.00864 0.08986 -0.11364 -0.08423 52 1PY -0.00529 0.03294 0.03130 0.02775 0.00530 53 1PZ -0.02135 -0.01559 -0.04910 0.00228 0.01447 54 19 O 1S -0.02161 0.25513 -0.15804 0.17987 0.10766 55 1PX 0.11514 -0.15458 -0.21126 0.02758 -0.07185 56 1PY 0.16593 -0.06507 -0.29355 0.04052 0.08592 57 1PZ 0.07870 -0.06873 -0.03675 -0.06878 -0.00428 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 1 1 C 1S 0.04493 -0.08482 -0.02517 0.02954 0.00249 2 1PX 0.16134 0.00325 -0.26621 -0.08169 0.26334 3 1PY 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1S 0.85070 37 13 H 1S 0.00000 0.83069 38 14 H 1S 0.00000 0.00000 0.84560 39 15 H 1S 0.00000 0.00000 0.00000 0.83487 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84058 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 1.85308 42 1PX 0.00000 0.73960 43 1PY 0.00000 0.00000 0.81735 44 1PZ 0.00000 0.00000 0.00000 1.03852 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04856 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 0.09433 47 1D-1 0.00000 0.02514 48 1D+2 0.00000 0.00000 0.08312 49 1D-2 0.00000 0.00000 0.00000 0.11282 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88290 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 1.34888 52 1PY 0.00000 1.68105 53 1PZ 0.00000 0.00000 1.74679 54 19 O 1S 0.00000 0.00000 0.00000 1.87967 55 1PX 0.00000 0.00000 0.00000 0.00000 1.57570 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 1.55196 57 1PZ 0.00000 1.56540 Gross orbital populations: 1 1 1 C 1S 1.12112 2 1PX 1.11303 3 1PY 1.07411 4 1PZ 1.07628 5 2 C 1S 1.08865 6 1PX 0.92468 7 1PY 0.94867 8 1PZ 0.94772 9 3 C 1S 1.11192 10 1PX 0.97879 11 1PY 0.97446 12 1PZ 0.98226 13 4 C 1S 1.12098 14 1PX 1.04353 15 1PY 1.14181 16 1PZ 1.01451 17 5 H 1S 0.81850 18 6 H 1S 0.83819 19 7 C 1S 1.13460 20 1PX 1.06555 21 1PY 1.11640 22 1PZ 1.10627 23 8 C 1S 1.09979 24 1PX 0.84777 25 1PY 1.01797 26 1PZ 0.87284 27 9 H 1S 0.84100 28 10 C 1S 1.12567 29 1PX 1.05463 30 1PY 1.05703 31 1PZ 1.03198 32 11 C 1S 1.11027 33 1PX 0.97525 34 1PY 0.95439 35 1PZ 1.02209 36 12 H 1S 0.85070 37 13 H 1S 0.83069 38 14 H 1S 0.84560 39 15 H 1S 0.83487 40 16 H 1S 0.84058 41 17 S 1S 1.85308 42 1PX 0.73960 43 1PY 0.81735 44 1PZ 1.03852 45 1D 0 0.04856 46 1D+1 0.09433 47 1D-1 0.02514 48 1D+2 0.08312 49 1D-2 0.11282 50 18 O 1S 1.88290 51 1PX 1.34888 52 1PY 1.68105 53 1PZ 1.74679 54 19 O 1S 1.87967 55 1PX 1.57570 56 1PY 1.55196 57 1PZ 1.56540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.384536 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909705 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.320826 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.818499 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838193 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.422839 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.838364 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841005 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.269314 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.062003 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850704 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830686 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845598 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834867 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840578 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812508 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659609 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572729 Mulliken charges: 1 1 C -0.384536 2 C 0.090295 3 C -0.047438 4 C -0.320826 5 H 0.181501 6 H 0.161807 7 C -0.422839 8 C 0.161636 9 H 0.158995 10 C -0.269314 11 C -0.062003 12 H 0.149296 13 H 0.169314 14 H 0.154402 15 H 0.165133 16 H 0.159422 17 S 1.187492 18 O -0.659609 19 O -0.572729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057596 2 C 0.090295 3 C -0.047438 4 C -0.002409 7 C -0.241338 8 C 0.310932 10 C -0.100000 11 C 0.092400 17 S 1.187492 18 O -0.659609 19 O -0.572729 APT charges: 1 1 C -0.514735 2 C 0.227662 3 C -0.057788 4 C -0.411215 5 H 0.174023 6 H 0.210540 7 C -0.587305 8 C 0.368084 9 H 0.206538 10 C -0.387699 11 C 0.005178 12 H 0.105460 13 H 0.204250 14 H 0.172486 15 H 0.186279 16 H 0.174686 17 S 1.476184 18 O -0.775103 19 O -0.777510 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.117916 2 C 0.227662 3 C -0.057788 4 C -0.029992 7 C -0.413282 8 C 0.473544 10 C -0.183449 11 C 0.177664 17 S 1.476184 18 O -0.775103 19 O -0.777510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6564 Y= -1.1139 Z= 0.5406 Tot= 3.8604 N-N= 3.512267439919D+02 E-N=-6.304232768989D+02 KE=-3.450290089464D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174859 -0.999007 2 O -1.113966 -0.984388 3 O -1.041021 -0.953590 4 O -1.010467 -0.991925 5 O -0.992854 -0.953026 6 O -0.904349 -0.877159 7 O -0.867332 -0.847401 8 O -0.801767 -0.734031 9 O -0.784293 -0.744178 10 O -0.712853 -0.711310 11 O -0.646212 -0.615940 12 O -0.640479 -0.560276 13 O -0.612984 -0.600425 14 O -0.600747 -0.537649 15 O -0.560659 -0.515116 16 O -0.549654 -0.451263 17 O -0.531208 -0.498884 18 O -0.525234 -0.499920 19 O -0.509951 -0.482484 20 O -0.484390 -0.402285 21 O -0.477754 -0.417326 22 O -0.474124 -0.393918 23 O -0.455973 -0.424287 24 O -0.436573 -0.417053 25 O -0.410828 -0.334197 26 O -0.400253 -0.294428 27 O -0.386279 -0.372253 28 O -0.366339 -0.359589 29 O -0.324340 -0.278143 30 V -0.011770 -0.278027 31 V -0.002837 -0.160299 32 V 0.013845 -0.209458 33 V 0.030732 -0.194092 34 V 0.046163 -0.141404 35 V 0.055581 -0.241839 36 V 0.111773 -0.209931 37 V 0.114549 -0.160664 38 V 0.126667 -0.216752 39 V 0.130984 -0.218858 40 V 0.135331 -0.214677 41 V 0.146391 -0.230452 42 V 0.184455 -0.243419 43 V 0.188381 -0.243505 44 V 0.194558 -0.178986 45 V 0.198103 -0.200340 46 V 0.202625 -0.147696 47 V 0.204979 -0.166129 48 V 0.205810 -0.227449 49 V 0.208993 -0.166529 50 V 0.211253 -0.218931 51 V 0.213820 -0.220621 52 V 0.215888 -0.261261 53 V 0.217668 -0.247178 54 V 0.226257 -0.246522 55 V 0.226797 -0.129217 56 V 0.231201 -0.117539 57 V 0.265762 -0.035415 Total kinetic energy from orbitals=-3.450290089464D+01 Exact polarizability: 118.141 7.059 107.597 -5.886 -8.024 57.161 Approx polarizability: 88.057 8.802 85.175 -7.793 -8.350 44.200 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.7200 -0.3992 -0.1543 0.4123 0.8559 1.3377 Low frequencies --- 61.4927 114.7356 173.0968 Diagonal vibrational polarizability: 21.1081305 26.0246355 22.2813708 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 -- 61.4927 114.7356 173.0968 Red. masses -- 3.9449 6.6740 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3073 3.4168 5.5021 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.26 0.22 0.05 0.19 0.06 -0.01 0.18 2 6 0.01 -0.01 0.05 0.07 -0.02 -0.03 -0.01 -0.02 -0.09 3 6 -0.03 -0.02 -0.04 0.02 0.00 -0.01 0.01 -0.03 -0.10 4 6 -0.10 -0.06 -0.30 0.02 0.08 0.06 0.10 -0.02 0.21 5 1 -0.05 -0.03 -0.10 0.04 -0.14 -0.22 -0.06 0.03 -0.14 6 1 0.11 0.03 0.34 0.28 0.03 0.22 0.06 0.02 0.28 7 6 -0.02 -0.02 -0.03 0.02 -0.11 -0.15 -0.02 0.03 -0.12 8 6 0.01 0.01 0.09 -0.03 -0.06 -0.05 0.03 0.01 -0.10 9 1 -0.13 -0.07 -0.38 -0.03 0.10 0.09 0.17 -0.02 0.30 10 6 0.02 -0.06 0.09 -0.09 -0.13 -0.07 0.20 0.00 -0.03 11 6 -0.03 -0.07 0.02 -0.03 -0.16 -0.10 0.13 0.01 -0.06 12 1 0.03 0.02 0.16 -0.07 -0.03 0.00 0.06 -0.01 -0.12 13 1 0.04 -0.09 0.14 -0.15 -0.15 -0.05 0.35 -0.03 0.03 14 1 -0.04 -0.11 0.00 -0.03 -0.21 -0.12 0.20 -0.01 -0.03 15 1 0.13 0.02 0.36 0.28 0.13 0.36 0.11 -0.03 0.30 16 1 -0.13 -0.08 -0.45 0.06 0.12 0.08 0.12 -0.03 0.37 17 16 0.03 0.05 -0.04 -0.11 0.03 -0.02 -0.10 0.08 -0.04 18 8 0.00 -0.02 -0.10 0.01 0.31 0.26 -0.10 -0.25 0.05 19 8 -0.02 0.10 0.09 0.06 -0.10 -0.13 -0.15 0.12 0.05 4 5 6 A A A Frequencies -- 217.1168 288.5268 300.3944 Red. masses -- 6.8229 8.0474 3.0535 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7641 10.7143 2.0109 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.05 0.12 0.19 -0.07 -0.19 -0.11 0.08 2 6 -0.01 -0.01 -0.04 0.02 0.11 0.03 0.00 0.02 -0.01 3 6 -0.04 0.00 -0.07 0.18 0.08 0.10 0.04 0.01 0.02 4 6 -0.03 0.10 0.08 0.16 -0.06 -0.11 -0.04 0.25 -0.04 5 1 0.05 -0.02 0.10 0.08 0.01 -0.03 -0.05 0.03 -0.06 6 1 0.13 0.03 0.12 0.20 0.11 -0.26 -0.41 -0.03 0.10 7 6 0.00 -0.02 0.06 -0.03 0.04 -0.03 -0.03 0.03 -0.04 8 6 -0.07 -0.04 -0.06 0.14 -0.01 0.09 0.01 -0.01 0.03 9 1 -0.09 0.13 0.13 0.24 -0.10 -0.16 -0.27 0.33 0.01 10 6 0.18 -0.04 0.05 0.07 0.00 0.06 0.08 -0.02 0.05 11 6 0.23 -0.03 0.11 -0.08 0.02 -0.02 0.06 -0.02 0.03 12 1 -0.13 -0.03 -0.10 0.01 0.00 0.02 -0.04 0.00 0.03 13 1 0.36 -0.05 0.10 0.13 -0.01 0.10 0.20 -0.04 0.10 14 1 0.47 -0.04 0.23 -0.22 0.03 -0.08 0.15 -0.06 0.07 15 1 0.06 0.07 0.04 0.15 0.35 0.01 -0.16 -0.34 0.16 16 1 0.04 0.17 0.15 0.06 -0.16 -0.22 0.09 0.42 -0.16 17 16 -0.03 -0.13 0.05 -0.20 0.03 0.06 -0.02 0.01 -0.03 18 8 -0.11 0.29 -0.34 -0.29 -0.11 -0.15 -0.01 -0.05 0.02 19 8 -0.13 -0.05 0.05 0.23 -0.23 0.03 0.12 -0.09 -0.07 7 8 9 A A A Frequencies -- 349.0741 362.3077 394.3764 Red. masses -- 3.9285 4.6316 2.7056 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4603 12.1602 5.3247 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 -0.02 -0.11 0.16 0.02 0.12 0.03 -0.07 2 6 -0.07 0.00 0.03 -0.11 0.16 -0.03 -0.06 -0.11 0.10 3 6 -0.11 0.02 0.05 -0.02 0.13 -0.01 -0.06 -0.12 0.06 4 6 -0.09 -0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 0.02 5 1 -0.14 0.01 -0.04 -0.05 0.03 -0.05 -0.18 0.04 0.08 6 1 0.16 0.03 -0.05 -0.14 0.17 0.01 0.37 -0.09 -0.20 7 6 -0.04 0.00 0.05 -0.11 0.04 -0.08 -0.08 -0.01 0.04 8 6 -0.10 0.04 0.00 -0.05 0.07 0.03 0.03 -0.05 -0.02 9 1 0.03 -0.17 -0.01 0.29 -0.19 -0.01 -0.37 0.13 -0.05 10 6 -0.06 -0.02 0.02 0.17 -0.02 0.13 0.16 0.03 0.03 11 6 0.23 -0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 -0.02 12 1 -0.09 0.05 0.06 -0.20 0.10 0.00 0.09 -0.08 -0.08 13 1 -0.05 -0.02 0.03 0.51 -0.10 0.30 0.42 0.02 0.08 14 1 0.63 -0.12 0.34 -0.04 -0.04 -0.01 -0.18 0.16 -0.06 15 1 0.04 0.22 -0.03 -0.08 0.15 0.10 0.11 0.33 -0.13 16 1 -0.18 -0.23 0.05 -0.12 -0.32 0.04 0.03 0.26 0.04 17 16 0.01 0.09 -0.03 0.02 -0.14 -0.11 0.00 0.02 -0.05 18 8 0.00 -0.08 0.00 0.12 0.04 0.12 0.03 0.00 0.04 19 8 0.12 -0.04 -0.20 0.00 -0.07 0.02 0.02 -0.01 -0.01 10 11 12 A A A Frequencies -- 445.7019 470.3791 529.7376 Red. masses -- 3.3165 3.8513 3.1596 Frc consts -- 0.3882 0.5021 0.5224 IR Inten -- 15.1718 4.3032 20.8756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.04 0.08 -0.08 0.01 0.01 0.02 -0.01 2 6 0.14 0.01 0.21 -0.01 -0.11 -0.17 0.03 0.02 0.05 3 6 0.08 0.03 0.21 -0.05 -0.04 0.05 0.07 -0.04 -0.13 4 6 0.02 -0.03 -0.04 -0.07 -0.02 0.02 0.10 0.02 -0.01 5 1 -0.02 0.04 -0.09 -0.01 0.14 0.06 0.01 0.08 0.05 6 1 -0.24 -0.09 -0.48 0.13 -0.08 0.06 0.23 0.08 0.51 7 6 0.04 0.03 -0.06 0.03 0.08 -0.09 0.05 0.09 0.12 8 6 -0.03 -0.02 -0.02 0.02 0.04 0.14 0.00 -0.14 0.04 9 1 -0.08 -0.12 -0.53 0.02 0.06 0.48 0.09 0.04 0.06 10 6 -0.02 0.04 -0.02 -0.09 0.22 0.07 -0.05 -0.02 0.05 11 6 0.11 0.01 -0.01 0.12 0.12 -0.05 -0.03 0.01 0.18 12 1 -0.03 -0.04 -0.11 0.05 -0.01 -0.01 -0.05 -0.12 0.04 13 1 -0.06 0.05 -0.04 -0.32 0.22 0.01 -0.16 0.07 -0.12 14 1 0.28 -0.06 0.05 0.21 0.01 -0.03 -0.05 0.03 0.17 15 1 0.08 -0.09 0.19 0.13 -0.04 0.13 -0.21 -0.04 -0.58 16 1 0.06 -0.01 0.21 -0.18 -0.08 -0.47 0.15 0.06 0.02 17 16 -0.06 -0.02 -0.10 -0.04 -0.06 -0.08 -0.05 0.03 -0.14 18 8 -0.02 0.03 0.02 0.01 0.02 0.03 0.01 0.02 0.03 19 8 -0.12 0.03 0.04 0.05 -0.08 0.13 -0.06 -0.05 0.03 13 14 15 A A A Frequencies -- 559.9951 609.5843 615.3989 Red. masses -- 2.6954 2.2186 1.5991 Frc consts -- 0.4980 0.4857 0.3568 IR Inten -- 8.0524 10.6790 7.2414 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.11 -0.01 -0.05 0.04 0.01 -0.02 0.01 0.00 2 6 0.16 -0.02 0.03 -0.05 0.02 0.03 0.01 0.02 0.10 3 6 -0.10 0.06 0.01 -0.04 0.02 0.01 0.03 0.02 0.10 4 6 -0.08 -0.05 0.03 -0.04 0.01 0.01 0.00 0.01 -0.01 5 1 0.17 0.01 -0.02 -0.05 -0.10 -0.01 -0.02 -0.06 0.00 6 1 0.00 -0.01 0.34 0.14 0.09 0.45 0.11 0.05 0.29 7 6 0.15 0.02 -0.01 -0.03 -0.12 -0.01 -0.01 -0.06 0.01 8 6 -0.11 0.07 0.03 0.07 0.09 0.00 0.03 0.04 -0.03 9 1 0.08 -0.13 -0.07 -0.15 -0.06 -0.38 0.11 0.10 0.48 10 6 0.07 0.03 0.10 0.00 0.02 -0.07 0.03 -0.03 -0.06 11 6 -0.06 0.02 -0.07 0.09 -0.03 -0.12 0.02 -0.02 -0.04 12 1 -0.19 0.08 0.00 0.00 0.07 -0.11 0.07 0.03 -0.02 13 1 0.32 -0.04 0.26 -0.22 -0.02 -0.06 0.06 -0.05 -0.01 14 1 -0.27 -0.02 -0.17 0.12 0.02 -0.08 0.09 0.02 0.00 15 1 -0.10 -0.37 -0.36 -0.23 0.00 -0.44 -0.17 -0.03 -0.39 16 1 -0.18 -0.19 0.17 0.05 0.07 0.40 -0.15 -0.08 -0.60 17 16 -0.01 0.04 0.01 0.01 0.03 -0.01 -0.02 -0.04 0.00 18 8 -0.03 0.00 -0.03 0.02 0.00 0.00 -0.02 0.00 0.01 19 8 0.00 -0.06 -0.08 0.03 -0.10 0.14 0.00 0.09 -0.03 16 17 18 A A A Frequencies -- 629.5299 699.5598 752.7955 Red. masses -- 2.6838 3.4286 4.6445 Frc consts -- 0.6267 0.9886 1.5508 IR Inten -- 58.3612 41.8928 4.2525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.03 2 6 0.00 0.02 0.04 0.01 0.02 0.02 0.12 0.04 0.34 3 6 -0.01 0.03 0.01 -0.09 0.03 -0.11 -0.11 -0.07 -0.35 4 6 -0.01 0.00 0.00 -0.05 0.01 0.02 -0.02 0.00 0.03 5 1 0.02 -0.06 0.02 0.25 -0.13 0.34 -0.19 0.05 -0.26 6 1 -0.19 -0.02 -0.32 -0.24 -0.02 -0.33 -0.10 -0.07 -0.41 7 6 0.04 -0.06 0.08 0.13 -0.15 0.23 -0.06 0.07 -0.15 8 6 -0.03 -0.02 -0.04 0.08 0.11 0.03 0.02 0.03 0.02 9 1 0.17 0.06 0.47 0.03 -0.01 0.05 0.09 0.07 0.45 10 6 0.04 -0.03 -0.06 0.06 -0.02 -0.02 -0.05 0.03 0.02 11 6 0.00 -0.02 -0.02 0.04 -0.02 0.01 0.00 0.00 -0.05 12 1 -0.20 -0.04 -0.24 0.10 0.14 0.12 0.05 0.05 0.11 13 1 0.02 -0.02 -0.07 -0.27 -0.02 -0.08 -0.09 0.00 0.06 14 1 -0.11 0.09 -0.04 -0.31 0.21 -0.08 0.31 -0.19 0.05 15 1 0.10 0.02 0.32 0.12 -0.04 0.37 -0.03 0.07 -0.06 16 1 -0.17 -0.13 -0.46 -0.08 -0.04 0.14 -0.02 0.00 0.01 17 16 0.04 0.12 -0.02 -0.08 -0.04 -0.10 0.01 -0.02 0.03 18 8 0.05 0.01 -0.02 -0.04 0.01 0.02 -0.01 0.00 0.00 19 8 -0.12 -0.20 0.08 0.09 0.09 0.00 0.08 -0.03 0.07 19 20 21 A A A Frequencies -- 819.6685 841.0998 860.3438 Red. masses -- 2.2636 3.9868 1.9125 Frc consts -- 0.8960 1.6618 0.8340 IR Inten -- 11.3739 4.8997 7.3379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 -0.09 0.08 0.03 -0.01 0.11 -0.01 2 6 0.02 0.08 0.00 -0.07 0.04 0.06 0.02 0.10 -0.03 3 6 -0.07 -0.04 0.06 0.06 -0.07 -0.04 -0.03 -0.08 0.01 4 6 -0.12 -0.04 0.04 0.09 -0.03 -0.02 -0.06 -0.06 0.03 5 1 0.07 0.07 -0.22 0.04 -0.11 0.09 0.34 -0.06 0.12 6 1 -0.16 0.15 0.08 0.03 0.03 -0.04 -0.30 0.22 0.07 7 6 0.06 0.13 -0.10 0.04 -0.13 0.01 0.09 -0.03 0.02 8 6 0.08 -0.08 -0.02 -0.08 -0.13 0.11 0.01 -0.13 0.01 9 1 -0.21 -0.01 0.07 -0.11 0.06 0.05 -0.27 0.02 0.07 10 6 0.11 -0.07 -0.01 0.03 0.16 0.21 -0.08 0.03 -0.03 11 6 0.06 -0.03 0.07 0.15 0.00 -0.19 -0.04 0.02 -0.06 12 1 0.14 -0.10 -0.04 -0.03 -0.15 0.08 0.22 -0.17 0.02 13 1 -0.51 0.09 -0.37 -0.43 0.12 0.16 0.51 -0.01 0.13 14 1 -0.48 -0.01 -0.20 -0.31 -0.09 -0.41 0.39 -0.10 0.11 15 1 -0.04 -0.05 -0.02 -0.10 0.27 -0.03 -0.01 -0.15 0.05 16 1 -0.13 -0.03 -0.01 0.24 0.17 -0.07 0.05 0.08 -0.02 17 16 0.00 -0.01 0.01 0.01 0.02 0.02 -0.01 0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.08 0.01 -0.15 0.03 0.02 0.03 22 23 24 A A A Frequencies -- 930.1213 947.7999 965.3852 Red. masses -- 1.7854 1.5816 1.5880 Frc consts -- 0.9100 0.8371 0.8720 IR Inten -- 7.6548 4.3796 1.9495 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.12 -0.05 0.05 -0.04 -0.03 0.02 2 6 0.02 0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 -0.01 3 6 -0.02 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 4 6 -0.04 0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 0.01 5 1 -0.13 -0.03 0.03 0.25 0.02 0.04 0.26 0.00 0.12 6 1 -0.13 0.07 0.05 0.42 -0.24 -0.13 0.17 -0.10 -0.06 7 6 -0.07 -0.07 0.00 0.11 0.06 -0.02 0.06 0.03 0.01 8 6 0.00 -0.17 0.03 0.00 -0.05 -0.01 0.03 0.02 0.01 9 1 0.55 -0.12 -0.12 0.24 -0.06 -0.06 -0.04 0.00 -0.01 10 6 0.04 0.03 0.02 -0.05 -0.01 -0.04 0.12 -0.03 0.05 11 6 -0.01 0.04 -0.03 0.04 -0.02 -0.01 -0.14 0.01 -0.06 12 1 0.13 -0.16 0.07 0.08 -0.06 0.02 -0.02 0.02 -0.01 13 1 -0.10 0.16 -0.21 0.30 -0.04 0.06 -0.49 0.03 -0.16 14 1 0.16 0.06 0.06 -0.14 -0.09 -0.12 0.64 -0.18 0.26 15 1 0.03 -0.19 0.00 -0.10 0.57 -0.03 -0.03 0.22 -0.01 16 1 -0.42 -0.40 0.18 -0.20 -0.18 0.08 0.00 0.01 -0.01 17 16 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.02 0.00 0.02 0.01 0.03 -0.03 -0.01 -0.03 25 26 27 A A A Frequencies -- 1027.0867 1030.3065 1041.7723 Red. masses -- 3.5258 1.3595 1.3570 Frc consts -- 2.1914 0.8503 0.8677 IR Inten -- 105.4359 34.9691 108.3854 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.06 0.02 0.15 0.02 0.00 0.04 2 6 -0.03 -0.01 0.00 -0.02 -0.01 -0.05 0.00 0.00 -0.01 3 6 -0.01 -0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 4 6 -0.03 0.07 0.02 -0.01 -0.01 -0.05 0.04 0.02 0.15 5 1 -0.17 0.07 -0.10 0.06 0.02 0.10 0.03 0.02 0.08 6 1 -0.14 0.06 -0.06 -0.24 -0.08 -0.60 -0.07 -0.03 -0.19 7 6 0.02 0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 8 6 0.29 0.11 0.15 -0.01 0.00 0.00 -0.02 -0.01 0.01 9 1 0.18 -0.06 -0.15 0.05 0.04 0.20 -0.19 -0.10 -0.62 10 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.01 11 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.52 -0.07 -0.03 -0.02 0.00 0.00 -0.06 0.03 0.11 13 1 0.13 -0.27 0.45 -0.01 0.00 -0.01 0.00 0.01 -0.04 14 1 0.09 -0.07 0.03 -0.02 0.00 -0.01 -0.01 0.04 -0.01 15 1 -0.01 -0.10 -0.05 -0.24 -0.09 -0.61 -0.07 -0.03 -0.19 16 1 -0.20 -0.16 0.04 0.06 0.04 0.20 -0.15 -0.10 -0.63 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.18 -0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1069.4261 1076.7861 1086.2538 Red. masses -- 1.7452 4.2344 1.6110 Frc consts -- 1.1760 2.8927 1.1200 IR Inten -- 36.4144 179.9717 54.2024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.04 -0.01 0.04 0.02 0.01 -0.02 2 6 0.01 0.00 0.01 0.03 0.03 -0.04 -0.01 -0.02 0.03 3 6 0.00 0.02 0.01 -0.02 0.03 0.00 0.01 -0.03 0.00 4 6 0.00 -0.02 -0.02 0.00 -0.03 0.01 0.00 0.02 0.00 5 1 -0.04 0.21 0.37 -0.23 -0.21 -0.65 0.27 0.21 0.75 6 1 0.02 0.01 0.06 0.10 -0.08 -0.10 -0.05 0.05 0.08 7 6 -0.03 0.08 0.00 0.06 -0.07 0.02 -0.06 0.05 -0.02 8 6 -0.03 -0.05 0.14 0.00 -0.04 0.06 -0.01 0.01 -0.07 9 1 -0.05 0.03 0.10 -0.13 0.02 0.01 0.09 -0.02 -0.02 10 6 0.03 -0.07 -0.13 0.01 0.03 -0.03 -0.02 -0.03 0.03 11 6 0.05 0.00 -0.09 -0.03 0.04 0.02 0.02 -0.03 -0.01 12 1 -0.24 0.19 0.70 -0.15 0.01 0.04 0.00 -0.06 -0.26 13 1 0.03 -0.11 -0.05 0.17 0.18 -0.22 -0.14 -0.15 0.19 14 1 0.05 0.33 0.00 0.09 0.20 0.11 -0.07 -0.27 -0.12 15 1 0.03 -0.01 0.05 -0.05 0.19 -0.05 0.03 -0.10 0.04 16 1 0.07 0.05 0.10 0.06 0.05 -0.02 -0.05 -0.05 -0.01 17 16 0.01 0.00 0.00 0.17 -0.02 -0.05 0.06 0.01 -0.02 18 8 -0.01 0.00 0.00 -0.34 0.04 0.11 -0.12 0.01 0.04 19 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1115.4104 1146.6037 1192.3752 Red. masses -- 1.7661 1.1696 1.2256 Frc consts -- 1.2946 0.9059 1.0267 IR Inten -- 88.9850 1.9936 3.3013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.01 2 6 0.04 0.02 0.02 0.05 0.03 -0.02 0.04 0.02 -0.02 3 6 -0.02 0.03 -0.01 0.00 -0.03 0.00 -0.01 0.04 0.01 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 5 1 0.72 -0.24 0.21 0.27 -0.13 -0.13 -0.22 0.10 0.12 6 1 0.13 -0.07 0.02 0.07 -0.04 -0.02 0.06 -0.04 -0.02 7 6 -0.11 -0.10 -0.12 -0.06 0.02 -0.01 -0.01 -0.01 0.01 8 6 0.07 0.03 0.04 -0.07 -0.01 0.03 -0.08 0.03 -0.05 9 1 -0.07 0.02 0.03 0.02 -0.01 -0.01 -0.02 0.00 0.01 10 6 -0.01 0.03 0.01 0.02 -0.01 -0.02 0.02 -0.01 0.01 11 6 0.01 0.03 0.11 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.05 0.16 0.25 -0.17 -0.24 0.85 -0.11 0.36 13 1 0.20 0.28 -0.32 -0.25 -0.29 0.39 -0.01 0.06 -0.09 14 1 -0.11 0.08 0.05 0.01 0.63 0.17 -0.03 -0.12 -0.04 15 1 0.00 0.01 0.00 0.00 0.05 -0.01 0.00 0.05 -0.01 16 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 -0.04 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.05 -0.03 -0.04 0.01 0.00 0.01 -0.01 -0.04 0.01 34 35 36 A A A Frequencies -- 1198.2880 1230.0122 1262.9591 Red. masses -- 1.9577 2.0938 1.8209 Frc consts -- 1.6562 1.8664 1.7113 IR Inten -- 21.0293 8.1515 42.6047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.01 0.01 0.02 -0.01 0.02 -0.02 -0.01 2 6 0.11 0.06 -0.04 -0.04 -0.03 0.03 0.00 0.01 0.00 3 6 -0.07 0.17 -0.02 0.02 -0.08 -0.02 -0.02 0.06 -0.01 4 6 -0.01 -0.07 0.02 0.03 0.02 -0.01 0.01 -0.02 0.00 5 1 -0.41 0.23 0.34 0.01 0.05 0.06 0.41 -0.28 -0.42 6 1 0.20 -0.13 -0.06 -0.12 0.07 0.04 0.22 -0.12 -0.08 7 6 -0.05 -0.02 0.01 0.04 0.03 -0.02 -0.13 0.11 0.16 8 6 0.09 -0.09 0.07 -0.14 0.10 0.21 -0.02 -0.03 0.04 9 1 -0.30 0.06 0.05 0.20 -0.05 -0.06 -0.07 0.02 0.01 10 6 -0.02 -0.02 0.01 0.04 -0.05 -0.07 0.02 0.01 -0.05 11 6 0.01 -0.03 -0.02 -0.01 -0.04 -0.01 0.04 -0.02 -0.07 12 1 -0.04 -0.22 -0.57 0.19 -0.23 -0.59 0.06 -0.06 -0.02 13 1 0.08 0.03 -0.06 0.22 0.27 -0.51 0.00 -0.02 -0.01 14 1 0.01 0.03 0.01 0.00 -0.06 -0.02 -0.02 -0.53 -0.22 15 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 -0.29 0.04 16 1 0.10 0.11 -0.04 0.07 0.06 0.00 0.04 0.04 -0.01 17 16 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.03 -0.02 0.01 0.02 -0.01 0.01 0.01 0.01 37 38 39 A A A Frequencies -- 1311.3088 1313.6472 1330.6840 Red. masses -- 2.1595 2.4599 1.2074 Frc consts -- 2.1879 2.5010 1.2596 IR Inten -- 13.8884 7.4303 18.6964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.02 0.01 -0.01 -0.02 0.05 0.00 2 6 0.10 0.06 -0.04 -0.15 -0.10 0.07 -0.07 0.01 0.02 3 6 0.03 -0.07 0.00 -0.08 0.17 -0.01 0.03 0.01 -0.01 4 6 0.00 0.01 0.00 0.00 -0.03 0.01 0.04 0.01 -0.01 5 1 -0.16 0.00 0.06 0.12 -0.03 -0.02 -0.07 0.05 0.06 6 1 -0.09 0.04 0.04 -0.01 0.00 0.00 0.46 -0.17 -0.16 7 6 -0.03 -0.10 -0.02 0.10 -0.04 -0.09 0.05 -0.02 -0.04 8 6 -0.05 0.00 0.08 0.01 -0.08 0.04 -0.02 0.01 0.01 9 1 -0.16 0.05 0.03 0.35 -0.13 -0.07 -0.39 0.16 0.08 10 6 0.07 0.03 -0.16 0.04 0.01 -0.09 0.01 0.00 -0.01 11 6 -0.02 0.13 0.11 -0.02 0.09 0.08 -0.01 0.01 0.02 12 1 -0.10 0.00 0.00 0.12 -0.11 -0.05 0.07 -0.03 -0.03 13 1 -0.19 -0.29 0.35 -0.15 -0.26 0.32 -0.01 -0.02 0.02 14 1 -0.07 -0.62 -0.14 0.00 -0.13 0.00 0.00 0.04 0.02 15 1 -0.02 0.29 -0.04 0.00 -0.25 0.03 -0.01 -0.57 0.08 16 1 -0.16 -0.20 0.09 0.39 0.47 -0.18 -0.24 -0.33 0.12 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.2200 1734.2352 1790.7694 Red. masses -- 1.4358 8.5857 9.7851 Frc consts -- 1.5422 15.2140 18.4883 IR Inten -- 48.4721 12.5825 9.0862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.01 0.00 0.01 0.00 0.29 -0.43 -0.06 2 6 0.07 0.09 -0.04 0.00 -0.02 0.00 -0.37 0.53 0.08 3 6 -0.01 -0.11 0.02 -0.01 0.01 0.00 0.23 0.00 -0.07 4 6 -0.07 0.00 0.02 0.01 0.00 0.00 -0.20 -0.05 0.06 5 1 -0.16 0.06 0.07 -0.07 0.08 0.22 -0.10 0.04 0.05 6 1 0.47 -0.17 -0.16 0.00 0.01 0.00 -0.10 -0.25 0.08 7 6 -0.01 -0.03 0.00 0.01 0.05 -0.01 0.05 -0.02 -0.02 8 6 0.01 0.02 -0.01 -0.02 -0.04 0.00 -0.01 -0.01 0.01 9 1 0.51 -0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 0.02 10 6 0.00 0.00 0.00 0.17 0.52 -0.21 0.00 0.01 0.00 11 6 0.00 0.00 0.01 -0.15 -0.55 0.12 0.01 -0.02 0.00 12 1 -0.15 0.06 0.04 -0.07 0.09 0.19 0.02 -0.03 0.01 13 1 0.00 0.01 0.00 -0.05 0.22 0.22 0.00 0.01 0.01 14 1 -0.01 -0.04 -0.01 -0.11 -0.02 0.30 0.00 0.02 0.00 15 1 -0.02 -0.37 0.06 0.00 -0.01 0.00 0.26 0.01 -0.10 16 1 0.22 0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 0.01 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 0.01 0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9921 2706.4153 2719.9783 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0357 4.6078 4.6665 IR Inten -- 0.7771 56.4709 41.5293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 2 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.60 0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.48 -0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.03 -0.05 -0.01 0.01 0.04 -0.02 0.28 0.85 -0.30 6 1 0.00 0.10 -0.01 0.00 0.00 0.00 -0.06 -0.21 0.05 7 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.02 -0.06 0.02 8 6 -0.04 0.02 0.01 -0.02 -0.07 0.02 0.00 0.00 0.00 9 1 -0.09 -0.26 0.07 -0.03 -0.08 0.02 -0.01 -0.02 0.01 10 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.09 -0.02 -0.02 0.26 0.91 -0.27 -0.01 -0.05 0.01 13 1 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 14 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.05 -0.03 0.10 15 1 -0.09 0.00 0.03 -0.01 0.00 0.00 -0.17 0.01 0.07 16 1 -0.21 0.19 0.03 0.05 -0.03 -0.01 0.03 -0.02 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.8114 2728.9557 2756.4294 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.2313 70.6890 107.4746 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.06 -0.04 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 5 1 -0.03 -0.09 0.03 0.08 0.25 -0.09 -0.03 -0.09 0.03 6 1 -0.03 -0.11 0.03 0.17 0.59 -0.14 0.00 0.01 0.00 7 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.22 -0.61 0.16 -0.05 -0.13 0.04 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.06 12 1 -0.02 -0.10 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.00 0.00 0.00 0.04 -0.34 -0.22 14 1 0.01 0.00 -0.01 -0.02 -0.01 0.04 -0.38 -0.22 0.79 15 1 -0.13 0.01 0.05 0.64 -0.05 -0.25 -0.02 0.00 0.01 16 1 0.55 -0.43 -0.07 0.11 -0.08 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 49 50 51 A A A Frequencies -- 2773.3645 2781.2632 2789.7554 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8371 IR Inten -- 153.5537 176.5187 145.1085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 -0.01 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 0.00 0.00 -0.05 -0.02 0.02 0.03 0.01 -0.01 5 1 -0.02 -0.06 0.02 0.00 0.01 0.00 0.01 0.04 -0.01 6 1 0.01 0.03 -0.01 0.11 0.32 -0.09 0.21 0.58 -0.16 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.07 0.02 0.17 0.59 -0.15 -0.09 -0.31 0.08 10 6 0.01 -0.06 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 11 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.05 -0.02 0.01 0.03 -0.01 -0.01 -0.02 0.01 13 1 -0.08 0.76 0.49 -0.01 0.06 0.04 0.01 -0.06 -0.04 14 1 -0.16 -0.09 0.34 -0.01 -0.01 0.02 0.02 0.01 -0.05 15 1 -0.03 0.00 0.01 -0.29 0.00 0.12 -0.56 0.00 0.22 16 1 -0.06 0.05 0.01 0.45 -0.39 -0.05 -0.25 0.21 0.03 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 1083.816531841.477632089.13266 X 0.99940 -0.01031 -0.03311 Y 0.01006 0.99992 -0.00783 Z 0.03319 0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66517 0.98005 0.86387 Zero-point vibrational energy 353085.8 (Joules/Mol) 84.38953 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.47 165.08 249.05 312.38 415.13 (Kelvin) 432.20 502.24 521.28 567.42 641.26 676.77 762.17 805.71 877.05 885.42 905.75 1006.51 1083.10 1179.32 1210.15 1237.84 1338.24 1363.67 1388.97 1477.75 1482.38 1498.88 1538.66 1549.25 1562.87 1604.82 1649.70 1715.56 1724.07 1769.71 1817.11 1886.68 1890.04 1914.56 1942.66 2495.17 2576.51 2596.98 3893.92 3913.44 3918.95 3926.35 3965.88 3990.25 4001.61 4013.83 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.317 Vibration 1 0.597 1.973 4.409 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138869D-45 -45.857393 -105.590550 Total V=0 0.100112D+17 16.000485 36.842478 Vib (Bot) 0.221923D-59 -59.653798 -137.357946 Vib (Bot) 1 0.335758D+01 0.526026 1.211219 Vib (Bot) 2 0.178324D+01 0.251210 0.578433 Vib (Bot) 3 0.116305D+01 0.065599 0.151048 Vib (Bot) 4 0.912143D+00 -0.039937 -0.091959 Vib (Bot) 5 0.663324D+00 -0.178275 -0.410492 Vib (Bot) 6 0.632950D+00 -0.198631 -0.457364 Vib (Bot) 7 0.528857D+00 -0.276662 -0.637037 Vib (Bot) 8 0.505119D+00 -0.296606 -0.682962 Vib (Bot) 9 0.453797D+00 -0.343138 -0.790105 Vib (Bot) 10 0.386097D+00 -0.413304 -0.951667 Vib (Bot) 11 0.358478D+00 -0.445538 -1.025889 Vib (Bot) 12 0.301976D+00 -0.520028 -1.197408 Vib (Bot) 13 0.277544D+00 -0.556668 -1.281776 Vib (Bot) 14 0.242536D+00 -0.615224 -1.416606 Vib (Bot) 15 0.238789D+00 -0.621986 -1.432176 Vib (V=0) 0.159985D+03 2.204080 5.075082 Vib (V=0) 1 0.389460D+01 0.590463 1.359591 Vib (V=0) 2 0.235201D+01 0.371440 0.855272 Vib (V=0) 3 0.176597D+01 0.246984 0.568703 Vib (V=0) 4 0.154019D+01 0.187576 0.431909 Vib (V=0) 5 0.133066D+01 0.124068 0.285676 Vib (V=0) 6 0.130661D+01 0.116147 0.267439 Vib (V=0) 7 0.122780D+01 0.089127 0.205222 Vib (V=0) 8 0.121074D+01 0.083049 0.191228 Vib (V=0) 9 0.117523D+01 0.070122 0.161462 Vib (V=0) 10 0.113172D+01 0.053739 0.123739 Vib (V=0) 11 0.111523D+01 0.047364 0.109059 Vib (V=0) 12 0.108411D+01 0.035075 0.080763 Vib (V=0) 13 0.107187D+01 0.030140 0.069401 Vib (V=0) 14 0.105572D+01 0.023548 0.054222 Vib (V=0) 15 0.105409D+01 0.022879 0.052682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730955D+06 5.863891 13.502107 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001221 0.000005627 0.000007816 2 6 0.000013017 -0.000021955 -0.000004505 3 6 -0.000005184 0.000015670 -0.000003611 4 6 -0.000000696 -0.000001712 0.000002042 5 1 0.000001232 0.000000173 -0.000009922 6 1 -0.000001971 -0.000000546 -0.000001978 7 6 -0.000007471 0.000003581 0.000009856 8 6 0.000036587 -0.000020554 0.000029862 9 1 -0.000002144 -0.000000845 -0.000001329 10 6 -0.000012440 -0.000007418 -0.000002700 11 6 -0.000002921 0.000010208 0.000001128 12 1 -0.000011689 0.000006735 -0.000008328 13 1 0.000008967 -0.000001341 0.000005061 14 1 -0.000003269 0.000002102 -0.000002159 15 1 -0.000001321 -0.000001863 -0.000002172 16 1 -0.000002918 -0.000000072 -0.000001281 17 16 0.000010581 0.000010527 0.000006426 18 8 -0.000006871 -0.000009572 -0.000003387 19 8 -0.000012709 0.000011257 -0.000020818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036587 RMS 0.000010138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021024 RMS 0.000004193 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03846 0.04408 0.04495 0.04933 Eigenvalues --- 0.05571 0.05671 0.08165 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25077 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27139 0.27827 Eigenvalues --- 0.28046 0.28221 0.30537 0.32659 0.34454 Eigenvalues --- 0.36095 0.43421 0.48656 0.64700 0.77174 Eigenvalues --- 0.78155 Angle between quadratic step and forces= 59.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012642 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52446 0.00000 0.00000 -0.00001 -0.00001 2.52445 R2 2.04052 0.00000 0.00000 0.00000 0.00000 2.04051 R3 2.04232 0.00000 0.00000 0.00001 0.00001 2.04233 R4 2.80687 0.00001 0.00000 0.00005 0.00005 2.80692 R5 2.84732 -0.00001 0.00000 -0.00003 -0.00003 2.84728 R6 2.51880 0.00001 0.00000 0.00000 0.00000 2.51880 R7 2.89132 0.00000 0.00000 0.00003 0.00003 2.89135 R8 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R9 2.04387 0.00000 0.00000 0.00001 0.00001 2.04388 R10 2.08745 0.00000 0.00000 0.00001 0.00001 2.08746 R11 2.82297 0.00000 0.00000 0.00001 0.00001 2.82298 R12 3.55441 0.00000 0.00000 0.00003 0.00003 3.55444 R13 2.84940 -0.00001 0.00000 -0.00003 -0.00003 2.84936 R14 2.09377 0.00001 0.00000 0.00006 0.00006 2.09383 R15 2.73385 -0.00002 0.00000 -0.00011 -0.00011 2.73373 R16 2.53825 -0.00001 0.00000 -0.00002 -0.00002 2.53823 R17 2.04076 0.00000 0.00000 0.00000 0.00000 2.04077 R18 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04811 R19 2.75197 -0.00001 0.00000 -0.00003 -0.00003 2.75194 R20 3.20666 0.00000 0.00000 0.00006 0.00006 3.20672 A1 2.15881 0.00000 0.00000 0.00002 0.00002 2.15884 A2 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A3 1.97010 0.00000 0.00000 -0.00003 -0.00003 1.97007 A4 2.17899 0.00000 0.00000 -0.00001 -0.00001 2.17898 A5 2.13829 0.00001 0.00000 0.00006 0.00006 2.13835 A6 1.96583 0.00000 0.00000 -0.00004 -0.00004 1.96579 A7 2.19299 0.00000 0.00000 -0.00003 -0.00003 2.19296 A8 1.95365 0.00000 0.00000 0.00000 0.00000 1.95365 A9 2.13652 0.00001 0.00000 0.00003 0.00003 2.13655 A10 2.15400 0.00000 0.00000 0.00003 0.00003 2.15403 A11 2.15695 0.00000 0.00000 0.00001 0.00001 2.15696 A12 1.97223 0.00000 0.00000 -0.00004 -0.00004 1.97219 A13 1.98307 0.00000 0.00000 -0.00002 -0.00002 1.98305 A14 1.94060 0.00000 0.00000 0.00004 0.00004 1.94064 A15 1.79841 0.00000 0.00000 -0.00003 -0.00003 1.79838 A16 1.97868 0.00000 0.00000 -0.00008 -0.00008 1.97860 A17 1.92643 0.00000 0.00000 0.00011 0.00011 1.92654 A18 1.82080 0.00000 0.00000 0.00000 0.00000 1.82079 A19 1.89164 0.00000 0.00000 0.00001 0.00001 1.89165 A20 1.99810 -0.00001 0.00000 -0.00015 -0.00015 1.99794 A21 1.85250 0.00000 0.00000 0.00006 0.00006 1.85256 A22 2.00656 0.00000 0.00000 -0.00002 -0.00002 2.00654 A23 1.90233 0.00000 0.00000 0.00002 0.00002 1.90235 A24 1.80276 0.00000 0.00000 0.00011 0.00011 1.80287 A25 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A26 2.07895 0.00000 0.00000 0.00007 0.00007 2.07902 A27 2.19472 -0.00001 0.00000 -0.00005 -0.00005 2.19467 A28 2.02698 0.00000 0.00000 0.00001 0.00001 2.02699 A29 2.06982 0.00000 0.00000 0.00001 0.00001 2.06983 A30 2.18570 0.00000 0.00000 -0.00002 -0.00002 2.18568 A31 1.86135 0.00000 0.00000 -0.00004 -0.00004 1.86131 A32 1.68749 0.00000 0.00000 0.00000 0.00000 1.68749 A33 1.94723 0.00000 0.00000 0.00014 0.00014 1.94737 A34 2.04357 0.00000 0.00000 -0.00004 -0.00004 2.04353 D1 3.13568 0.00000 0.00000 0.00002 0.00002 3.13570 D2 -0.01945 0.00000 0.00000 -0.00009 -0.00009 -0.01953 D3 0.00185 0.00000 0.00000 0.00009 0.00009 0.00194 D4 3.12991 0.00000 0.00000 -0.00002 -0.00002 3.12989 D5 -0.12895 0.00000 0.00000 -0.00017 -0.00017 -0.12912 D6 3.02056 0.00000 0.00000 -0.00021 -0.00021 3.02035 D7 3.02501 0.00000 0.00000 -0.00008 -0.00008 3.02493 D8 -0.10867 0.00000 0.00000 -0.00012 -0.00012 -0.10879 D9 0.10718 0.00000 0.00000 0.00027 0.00027 0.10745 D10 2.36451 0.00000 0.00000 0.00017 0.00017 2.36468 D11 -1.97730 0.00000 0.00000 0.00017 0.00017 -1.97713 D12 -3.04645 0.00000 0.00000 0.00018 0.00018 -3.04627 D13 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D14 1.15226 0.00000 0.00000 0.00008 0.00008 1.15234 D15 3.13975 0.00000 0.00000 -0.00001 -0.00001 3.13974 D16 -0.00103 0.00000 0.00000 -0.00004 -0.00004 -0.00107 D17 -0.01053 0.00000 0.00000 0.00003 0.00003 -0.01050 D18 3.13187 0.00000 0.00000 0.00000 0.00000 3.13187 D19 0.94703 0.00000 0.00000 0.00009 0.00009 0.94712 D20 -3.07077 0.00000 0.00000 -0.00005 -0.00005 -3.07082 D21 -1.09418 0.00000 0.00000 0.00004 0.00004 -1.09414 D22 -2.18695 0.00000 0.00000 0.00005 0.00005 -2.18690 D23 0.07844 0.00000 0.00000 -0.00009 -0.00009 0.07835 D24 2.05503 0.00000 0.00000 0.00000 0.00000 2.05503 D25 0.88454 0.00000 0.00000 0.00005 0.00005 0.88459 D26 -2.29498 0.00000 0.00000 0.00008 0.00008 -2.29490 D27 -3.13900 0.00000 0.00000 -0.00001 -0.00001 -3.13901 D28 -0.03533 0.00000 0.00000 0.00001 0.00001 -0.03532 D29 -1.04251 0.00000 0.00000 0.00007 0.00007 -1.04244 D30 2.06116 0.00000 0.00000 0.00009 0.00009 2.06125 D31 -3.02660 -0.00001 0.00000 -0.00020 -0.00020 -3.02680 D32 -1.02085 0.00000 0.00000 -0.00006 -0.00006 -1.02091 D33 1.13333 0.00000 0.00000 -0.00022 -0.00022 1.13311 D34 3.13907 0.00000 0.00000 -0.00008 -0.00008 3.13900 D35 -0.99792 0.00000 0.00000 -0.00017 -0.00017 -0.99809 D36 1.00783 0.00000 0.00000 -0.00003 -0.00003 1.00780 D37 -0.91322 0.00000 0.00000 0.00003 0.00003 -0.91319 D38 2.25691 0.00000 0.00000 0.00021 0.00021 2.25712 D39 3.10928 0.00001 0.00000 0.00026 0.00026 3.10953 D40 -0.00378 0.00001 0.00000 0.00043 0.00043 -0.00335 D41 1.09567 0.00000 0.00000 0.00012 0.00012 1.09579 D42 -2.01738 0.00001 0.00000 0.00029 0.00029 -2.01709 D43 1.10918 0.00000 0.00000 -0.00002 -0.00002 1.10916 D44 -0.92485 0.00000 0.00000 -0.00007 -0.00007 -0.92492 D45 -3.06610 0.00000 0.00000 -0.00012 -0.00012 -3.06622 D46 -0.00160 0.00000 0.00000 -0.00007 -0.00007 -0.00167 D47 -3.10243 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D48 3.10927 0.00000 0.00000 -0.00026 -0.00026 3.10901 D49 0.00845 0.00000 0.00000 -0.00028 -0.00028 0.00817 D50 -0.06830 0.00000 0.00000 0.00002 0.00002 -0.06828 D51 1.86702 0.00000 0.00000 0.00001 0.00001 1.86703 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.188833D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3359 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0798 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0808 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4853 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5067 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3329 -DE/DX = 0.0 ! ! R7 R(3,8) 1.53 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0814 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0816 -DE/DX = 0.0 ! ! R10 R(5,7) 1.1046 -DE/DX = 0.0 ! ! R11 R(7,11) 1.4938 -DE/DX = 0.0 ! ! R12 R(7,17) 1.8809 -DE/DX = 0.0 ! ! R13 R(8,10) 1.5078 -DE/DX = 0.0 ! ! R14 R(8,12) 1.108 -DE/DX = 0.0 ! ! R15 R(8,19) 1.4467 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3432 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0799 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.6969 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.6909 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.4292 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.8785 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.8471 -DE/DX = 0.0 ! ! A5 A(1,2,7) 122.5153 -DE/DX = 0.0 ! ! A6 A(3,2,7) 112.6337 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.649 -DE/DX = 0.0 ! ! A8 A(2,3,8) 111.9359 -DE/DX = 0.0 ! ! A9 A(4,3,8) 122.4135 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.4152 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.5841 -DE/DX = 0.0 ! ! A12 A(9,4,16) 113.0006 -DE/DX = 0.0 ! ! A13 A(2,7,5) 113.6214 -DE/DX = 0.0 ! ! A14 A(2,7,11) 111.1881 -DE/DX = 0.0 ! ! A15 A(2,7,17) 103.0414 -DE/DX = 0.0 ! ! A16 A(5,7,11) 113.3701 -DE/DX = 0.0 ! ! A17 A(5,7,17) 110.3763 -DE/DX = 0.0 ! ! A18 A(11,7,17) 104.324 -DE/DX = 0.0 ! ! A19 A(3,8,10) 108.383 -DE/DX = 0.0 ! ! A20 A(3,8,12) 114.4824 -DE/DX = 0.0 ! ! A21 A(3,8,19) 106.1406 -DE/DX = 0.0 ! ! A22 A(10,8,12) 114.9675 -DE/DX = 0.0 ! ! A23 A(10,8,19) 108.9956 -DE/DX = 0.0 ! ! A24 A(12,8,19) 103.2906 -DE/DX = 0.0 ! ! A25 A(8,10,11) 115.1137 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.1151 -DE/DX = 0.0 ! ! A27 A(11,10,13) 125.7485 -DE/DX = 0.0 ! ! A28 A(7,11,10) 116.1371 -DE/DX = 0.0 ! ! A29 A(7,11,14) 118.5917 -DE/DX = 0.0 ! ! A30 A(10,11,14) 125.2314 -DE/DX = 0.0 ! ! A31 A(7,17,18) 106.6478 -DE/DX = 0.0 ! ! A32 A(7,17,19) 96.6859 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5679 -DE/DX = 0.0 ! ! A34 A(8,19,17) 117.0881 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.6614 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -1.1142 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.106 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 179.3305 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -7.388 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 173.0652 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 173.3205 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -6.2262 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 6.1407 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 135.4763 -DE/DX = 0.0 ! ! D11 D(1,2,7,17) -113.2911 -DE/DX = 0.0 ! ! D12 D(3,2,7,5) -174.5488 -DE/DX = 0.0 ! ! D13 D(3,2,7,11) -45.2133 -DE/DX = 0.0 ! ! D14 D(3,2,7,17) 66.0194 -DE/DX = 0.0 ! ! D15 D(2,3,4,9) 179.8945 -DE/DX = 0.0 ! ! D16 D(2,3,4,16) -0.0591 -DE/DX = 0.0 ! ! D17 D(8,3,4,9) -0.6035 -DE/DX = 0.0 ! ! D18 D(8,3,4,16) 179.4429 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) 54.2607 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -175.942 -DE/DX = 0.0 ! ! D21 D(2,3,8,19) -62.6917 -DE/DX = 0.0 ! ! D22 D(4,3,8,10) -125.303 -DE/DX = 0.0 ! ! D23 D(4,3,8,12) 4.4943 -DE/DX = 0.0 ! ! D24 D(4,3,8,19) 117.7446 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) 50.6802 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) -131.4927 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) -179.8513 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -2.0241 -DE/DX = 0.0 ! ! D29 D(17,7,11,10) -59.7313 -DE/DX = 0.0 ! ! D30 D(17,7,11,14) 118.0958 -DE/DX = 0.0 ! ! D31 D(2,7,17,18) -173.4112 -DE/DX = 0.0 ! ! D32 D(2,7,17,19) -58.4903 -DE/DX = 0.0 ! ! D33 D(5,7,17,18) 64.9348 -DE/DX = 0.0 ! ! D34 D(5,7,17,19) 179.8557 -DE/DX = 0.0 ! ! D35 D(11,7,17,18) -57.1765 -DE/DX = 0.0 ! ! D36 D(11,7,17,19) 57.7444 -DE/DX = 0.0 ! ! D37 D(3,8,10,11) -52.3237 -DE/DX = 0.0 ! ! D38 D(3,8,10,13) 129.3113 -DE/DX = 0.0 ! ! D39 D(12,8,10,11) 178.1484 -DE/DX = 0.0 ! ! D40 D(12,8,10,13) -0.2166 -DE/DX = 0.0 ! ! D41 D(19,8,10,11) 62.7774 -DE/DX = 0.0 ! ! D42 D(19,8,10,13) -115.5876 -DE/DX = 0.0 ! ! D43 D(3,8,19,17) 63.5513 -DE/DX = 0.0 ! ! D44 D(10,8,19,17) -52.9899 -DE/DX = 0.0 ! ! D45 D(12,8,19,17) -175.6746 -DE/DX = 0.0 ! ! D46 D(8,10,11,7) -0.0917 -DE/DX = 0.0 ! ! D47 D(8,10,11,14) -177.7559 -DE/DX = 0.0 ! ! D48 D(13,10,11,7) 178.1483 -DE/DX = 0.0 ! ! D49 D(13,10,11,14) 0.4841 -DE/DX = 0.0 ! ! D50 D(7,17,19,8) -3.9133 -DE/DX = 0.0 ! ! 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COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 18:37:32 2017.