Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8808. 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 15-Nov-2017 ****************************************** %chk=H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=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 0.18502 1.61206 0.57264 C -1.02095 0.72872 0.42378 C -0.84688 -0.66775 0.36379 C 0.49609 -1.26899 0.5535 H -2.43425 2.36232 0.34199 H 0.61198 1.57981 1.59353 C -2.3018 1.28181 0.2979 C -1.96647 -1.49238 0.15943 H 0.54808 -2.3098 0.1833 C -3.23956 -0.93375 0.03782 C -3.4102 0.45327 0.11332 H -1.84315 -2.5723 0.1036 H -4.1032 -1.57971 -0.11496 H -4.4049 0.88578 0.02274 S 2.32896 -0.32249 -0.67319 O 1.65982 1.21387 -0.77994 O 3.39925 -0.32271 0.3271 H 0.72832 -1.34251 1.63944 H -0.00745 2.66818 0.29528 Add virtual bond connecting atoms O16 and C1 Dist= 3.86D+00. The following ModRedundant input section has been read: B 4 15 F B 1 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 estimate D2E/DX2 ! ! R2 R(1,6) 1.107 estimate D2E/DX2 ! ! R3 R(1,16) 2.0404 Frozen ! ! R4 R(1,19) 1.1088 estimate D2E/DX2 ! ! R5 R(2,3) 1.4086 estimate D2E/DX2 ! ! R6 R(2,7) 1.4008 estimate D2E/DX2 ! ! R7 R(3,4) 1.4836 estimate D2E/DX2 ! ! R8 R(3,8) 1.4054 estimate D2E/DX2 ! ! R9 R(4,9) 1.1059 estimate D2E/DX2 ! ! R10 R(4,15) 2.4 Frozen ! ! R11 R(4,18) 1.1129 estimate D2E/DX2 ! ! R12 R(5,7) 1.0895 estimate D2E/DX2 ! ! R13 R(7,11) 1.3961 estimate D2E/DX2 ! ! R14 R(8,10) 1.3956 estimate D2E/DX2 ! ! R15 R(8,12) 1.0884 estimate D2E/DX2 ! ! R16 R(10,11) 1.3995 estimate D2E/DX2 ! ! R17 R(10,13) 1.0893 estimate D2E/DX2 ! ! R18 R(11,14) 1.0884 estimate D2E/DX2 ! ! R19 R(15,16) 1.6791 estimate D2E/DX2 ! ! R20 R(15,17) 1.465 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.5727 estimate D2E/DX2 ! ! A2 A(2,1,16) 113.5662 estimate D2E/DX2 ! ! A3 A(2,1,19) 113.3246 estimate D2E/DX2 ! ! A4 A(6,1,16) 109.0789 estimate D2E/DX2 ! ! A5 A(6,1,19) 108.9883 estimate D2E/DX2 ! ! A6 A(16,1,19) 98.3688 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.2072 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.714 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0406 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.5445 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.3046 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.1267 estimate D2E/DX2 ! ! A13 A(3,4,9) 112.4053 estimate D2E/DX2 ! ! A14 A(3,4,18) 109.9027 estimate D2E/DX2 ! ! A15 A(9,4,18) 104.753 estimate D2E/DX2 ! ! A16 A(2,7,5) 119.9399 estimate D2E/DX2 ! ! A17 A(2,7,11) 120.2311 estimate D2E/DX2 ! ! A18 A(5,7,11) 119.8288 estimate D2E/DX2 ! ! A19 A(3,8,10) 120.2983 estimate D2E/DX2 ! ! A20 A(3,8,12) 119.9592 estimate D2E/DX2 ! ! A21 A(10,8,12) 119.7406 estimate D2E/DX2 ! ! A22 A(8,10,11) 120.2151 estimate D2E/DX2 ! ! A23 A(8,10,13) 119.8762 estimate D2E/DX2 ! ! A24 A(11,10,13) 119.9086 estimate D2E/DX2 ! ! A25 A(7,11,10) 119.9003 estimate D2E/DX2 ! ! A26 A(7,11,14) 120.0478 estimate D2E/DX2 ! ! A27 A(10,11,14) 120.051 estimate D2E/DX2 ! ! A28 A(16,15,17) 109.5535 estimate D2E/DX2 ! ! A29 A(1,16,15) 115.1162 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -73.8211 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 108.428 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 50.7564 estimate D2E/DX2 ! ! D4 D(16,1,2,7) -126.9945 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 161.9175 estimate D2E/DX2 ! ! D6 D(19,1,2,7) -15.8333 estimate D2E/DX2 ! ! D7 D(2,1,16,15) -62.6337 estimate D2E/DX2 ! ! D8 D(6,1,16,15) 63.8067 estimate D2E/DX2 ! ! D9 D(19,1,16,15) 177.3144 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 4.8544 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -176.932 estimate D2E/DX2 ! ! D12 D(7,2,3,4) -177.3793 estimate D2E/DX2 ! ! D13 D(7,2,3,8) 0.8343 estimate D2E/DX2 ! ! D14 D(1,2,7,5) -2.1116 estimate D2E/DX2 ! ! D15 D(1,2,7,11) 177.7616 estimate D2E/DX2 ! ! D16 D(3,2,7,5) -179.8438 estimate D2E/DX2 ! ! D17 D(3,2,7,11) 0.0294 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -162.512 estimate D2E/DX2 ! ! D19 D(2,3,4,18) 81.2432 estimate D2E/DX2 ! ! D20 D(8,3,4,9) 19.2891 estimate D2E/DX2 ! ! D21 D(8,3,4,18) -96.9557 estimate D2E/DX2 ! ! D22 D(2,3,8,10) -0.9744 estimate D2E/DX2 ! ! D23 D(2,3,8,12) 179.5265 estimate D2E/DX2 ! ! D24 D(4,3,8,10) 177.2468 estimate D2E/DX2 ! ! D25 D(4,3,8,12) -2.2523 estimate D2E/DX2 ! ! D26 D(2,7,11,10) -0.7614 estimate D2E/DX2 ! ! D27 D(2,7,11,14) 179.578 estimate D2E/DX2 ! ! D28 D(5,7,11,10) 179.1119 estimate D2E/DX2 ! ! D29 D(5,7,11,14) -0.5487 estimate D2E/DX2 ! ! D30 D(3,8,10,11) 0.2502 estimate D2E/DX2 ! ! D31 D(3,8,10,13) -179.6644 estimate D2E/DX2 ! ! D32 D(12,8,10,11) 179.7504 estimate D2E/DX2 ! ! D33 D(12,8,10,13) -0.1643 estimate D2E/DX2 ! ! D34 D(8,10,11,7) 0.623 estimate D2E/DX2 ! ! D35 D(8,10,11,14) -179.7165 estimate D2E/DX2 ! ! D36 D(13,10,11,7) -179.4624 estimate D2E/DX2 ! ! D37 D(13,10,11,14) 0.1982 estimate D2E/DX2 ! ! D38 D(17,15,16,1) -85.5236 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185022 1.612058 0.572636 2 6 0 -1.020951 0.728718 0.423775 3 6 0 -0.846877 -0.667750 0.363792 4 6 0 0.496095 -1.268993 0.553497 5 1 0 -2.434245 2.362325 0.341986 6 1 0 0.611978 1.579811 1.593528 7 6 0 -2.301799 1.281806 0.297895 8 6 0 -1.966466 -1.492380 0.159430 9 1 0 0.548083 -2.309798 0.183303 10 6 0 -3.239555 -0.933747 0.037823 11 6 0 -3.410203 0.453266 0.113321 12 1 0 -1.843147 -2.572297 0.103602 13 1 0 -4.103202 -1.579706 -0.114958 14 1 0 -4.404898 0.885785 0.022740 15 16 0 2.328955 -0.322491 -0.673187 16 8 0 1.659819 1.213865 -0.779943 17 8 0 3.399245 -0.322707 0.327104 18 1 0 0.728323 -1.342506 1.639438 19 1 0 -0.007454 2.668176 0.295284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502272 0.000000 3 C 2.511166 1.408553 0.000000 4 C 2.897859 2.511793 1.483595 0.000000 5 H 2.734348 2.161657 3.420755 4.670985 0.000000 6 H 1.107046 2.181545 2.948226 3.034926 3.384990 7 C 2.523654 1.400830 2.433497 3.794749 1.089499 8 C 3.799628 2.428405 1.405439 2.503876 3.887273 9 H 3.957821 3.428159 2.162131 1.105903 5.545105 10 C 4.300567 2.799099 2.429386 3.785946 3.406630 11 C 3.805182 2.425032 2.808924 4.291747 2.156221 12 H 4.673573 3.416902 2.165076 2.715338 4.975612 13 H 5.389713 3.888358 3.415336 4.657994 4.305093 14 H 4.679447 3.411246 3.897345 5.380010 2.483055 15 S 3.144997 3.678347 3.358637 2.400000 5.561195 16 O 2.040357 2.978395 3.336486 3.049083 4.397619 17 O 3.759632 4.544554 4.260277 3.061861 6.421777 18 H 3.187898 2.971155 2.136311 1.112925 5.040932 19 H 1.108763 2.192073 3.440600 3.977629 2.446434 6 7 8 9 10 6 H 0.000000 7 C 3.202744 0.000000 8 C 4.259503 2.797808 0.000000 9 H 4.137859 4.586347 2.644182 0.000000 10 C 4.855152 2.419855 1.395570 4.032478 0.000000 11 C 4.431485 1.396104 2.423229 4.827779 1.399509 12 H 5.048517 3.886158 1.088368 2.406915 2.153864 13 H 5.927427 3.406428 2.156051 4.717674 1.089262 14 H 5.302650 2.157677 3.408857 5.896571 2.160775 15 S 3.421222 4.996064 4.529077 2.802584 5.646900 16 O 2.620163 4.106187 4.621270 3.818378 5.411548 17 O 3.604478 5.922602 5.494280 3.478267 6.673134 18 H 2.924992 4.227102 3.078112 1.757404 4.298408 19 H 1.803794 2.680680 4.600697 5.010128 4.846299 11 12 13 14 15 11 C 0.000000 12 H 3.407314 0.000000 13 H 2.159938 2.478075 0.000000 14 H 1.088437 4.304351 2.487695 0.000000 15 S 5.844513 4.803277 6.577603 6.876702 0.000000 16 O 5.203995 5.233207 6.438840 6.126397 1.679145 17 O 6.856852 5.709053 7.619854 7.903021 1.464958 18 H 4.762481 3.237844 5.145659 5.824856 2.991771 19 H 4.064190 5.555994 5.915061 4.752758 3.916737 16 17 18 19 16 O 0.000000 17 O 2.571422 0.000000 18 H 3.640897 3.145797 0.000000 19 H 2.459865 4.533430 4.293447 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213096 1.607304 0.550859 2 6 0 -0.979708 0.730903 0.294030 3 6 0 -0.806847 -0.665841 0.237035 4 6 0 0.513068 -1.274935 0.533485 5 1 0 -2.374582 2.371776 0.107951 6 1 0 0.552858 1.564785 1.603620 7 6 0 -2.243261 1.291035 0.065975 8 6 0 -1.908683 -1.483493 -0.067364 9 1 0 0.591705 -2.312945 0.160160 10 6 0 -3.164841 -0.917888 -0.290465 11 6 0 -3.335626 0.469260 -0.217802 12 1 0 -1.785471 -2.563494 -0.121795 13 1 0 -4.015241 -1.558503 -0.520514 14 1 0 -4.317480 0.907191 -0.387731 15 16 0 2.446085 -0.327209 -0.527299 16 8 0 1.794445 1.213104 -0.676739 17 8 0 3.428768 -0.340571 0.559098 18 1 0 0.653171 -1.358325 1.634402 19 1 0 0.048798 2.666528 0.267298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2961915 0.5656112 0.4865053 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.402692728812 3.037364812921 1.040971721529 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 -1.851379637917 1.381207005019 0.555637014303 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.524719944754 -1.258256224389 0.447930641768 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.969558316422 -2.409277768483 1.008140648839 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.487309604176 4.482006391752 0.203998436843 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 1.044749330419 2.957014279426 3.030401783365 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 -4.239149378333 2.439702709444 0.124675592331 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -3.606888921438 -2.803395798089 -0.127300140408 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.118159697426 -4.370833540936 0.302658321234 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.980682493611 -1.734556590014 -0.548898539312 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 -6.303419974350 0.886772336906 -0.411585902812 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.374051988593 -4.844301049772 -0.230159177096 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.587705416610 -2.945144625717 -0.983629462732 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 -8.158854135789 1.714341948441 -0.732705748951 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 S15 Shell 15 SPD 6 bf 39 - 47 4.622430342584 -0.618335580806 -0.996450489645 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 O16 Shell 16 SP 6 bf 48 - 51 3.391010121585 2.292433498572 -1.278852037894 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 O17 Shell 17 SP 6 bf 52 - 55 6.479431643978 -0.643586360453 1.056542668925 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 H18 Shell 18 S 6 bf 56 - 56 1.234313657513 -2.566862479403 3.088573114688 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.092214684973 5.039008364265 0.505119301306 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7576624658 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) = 0.719871850797E-01 A.U. after 23 cycles NFock= 22 Conv=0.85D-08 -V/T= 1.0021 ********************************************************************** 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 -- -1.12837 -1.11165 -1.00583 -0.98739 -0.96583 Alpha occ. eigenvalues -- -0.89348 -0.84451 -0.78711 -0.75970 -0.72289 Alpha occ. eigenvalues -- -0.63359 -0.59562 -0.58098 -0.56294 -0.54397 Alpha occ. eigenvalues -- -0.53074 -0.51895 -0.51707 -0.50105 -0.48667 Alpha occ. eigenvalues -- -0.47093 -0.46020 -0.45065 -0.43510 -0.39855 Alpha occ. eigenvalues -- -0.37850 -0.37165 -0.35900 -0.30924 Alpha virt. eigenvalues -- -0.05154 -0.02347 0.00248 0.01381 0.03391 Alpha virt. eigenvalues -- 0.04952 0.08463 0.11605 0.14010 0.15959 Alpha virt. eigenvalues -- 0.16288 0.16839 0.17035 0.17487 0.17938 Alpha virt. eigenvalues -- 0.18046 0.19445 0.19471 0.20099 0.20635 Alpha virt. eigenvalues -- 0.20994 0.21582 0.21678 0.21759 0.21987 Alpha virt. eigenvalues -- 0.22031 0.24414 0.25636 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12837 -1.11165 -1.00583 -0.98739 -0.96583 1 1 C 1S 0.02108 0.13859 0.43322 0.12935 -0.01436 2 1PX 0.00376 -0.07134 -0.10592 -0.05975 0.05693 3 1PY -0.01185 -0.04236 -0.05256 0.03609 -0.00012 4 1PZ -0.00017 -0.00700 0.00899 -0.00071 -0.02379 5 2 C 1S 0.02786 0.39700 0.40512 0.11512 -0.07934 6 1PX 0.00440 -0.09169 0.12991 -0.11675 -0.01074 7 1PY -0.00710 -0.06967 0.05756 0.21783 0.02109 8 1PZ 0.00030 -0.02221 0.03468 -0.01111 -0.00871 9 3 C 1S 0.03318 0.37803 0.18707 -0.41017 -0.10156 10 1PX 0.00744 -0.10687 0.11445 -0.01063 -0.00258 11 1PY 0.00423 0.06013 0.12905 0.15210 -0.00519 12 1PZ 0.00031 -0.01635 0.03844 0.00161 -0.00820 13 4 C 1S 0.05367 0.10459 0.14723 -0.30625 -0.04519 14 1PX 0.02459 -0.07492 -0.04739 0.12479 0.03995 15 1PY 0.01704 0.02884 0.05216 -0.00559 0.00630 16 1PZ -0.00874 -0.01041 0.00016 0.01675 -0.00939 17 5 H 1S 0.00412 0.11188 0.04743 0.18809 0.00593 18 6 H 1S 0.01304 0.05236 0.18510 0.04447 -0.00498 19 7 C 1S 0.01430 0.37231 0.06063 0.41267 0.01525 20 1PX 0.00365 0.02912 0.18845 -0.03315 -0.05140 21 1PY -0.00567 -0.13141 0.05512 -0.00587 -0.00799 22 1PZ 0.00033 -0.00228 0.04435 -0.00711 -0.01304 23 8 C 1S 0.01619 0.34757 -0.19857 -0.37250 -0.02160 24 1PX 0.00411 -0.00820 0.15034 -0.11264 -0.05436 25 1PY 0.00635 0.13620 -0.01830 -0.01569 -0.00353 26 1PZ 0.00138 0.01004 0.03129 -0.02811 -0.01347 27 9 H 1S 0.02088 0.03939 0.04261 -0.14173 -0.02167 28 10 C 1S 0.01137 0.34465 -0.39626 -0.03700 0.08754 29 1PX 0.00466 0.10403 -0.01943 -0.10351 -0.01961 30 1PY 0.00272 0.07865 -0.04278 0.13895 0.02831 31 1PZ 0.00123 0.02858 -0.00752 -0.01204 -0.00232 32 11 C 1S 0.01122 0.34735 -0.29240 0.29974 0.10325 33 1PX 0.00513 0.12598 0.01028 0.06247 -0.00560 34 1PY -0.00177 -0.04975 0.11721 0.10239 -0.01938 35 1PZ 0.00085 0.02239 0.01143 0.02022 -0.00316 36 12 H 1S 0.00534 0.09951 -0.07271 -0.16985 -0.01112 37 13 H 1S 0.00291 0.09856 -0.15986 -0.01657 0.03938 38 14 H 1S 0.00282 0.09862 -0.11511 0.12765 0.04588 39 15 S 1S 0.56300 -0.02473 0.02725 -0.03319 0.19752 40 1PX 0.17139 -0.02325 -0.06503 0.05637 -0.19118 41 1PY 0.07584 -0.00307 0.03504 -0.01657 0.25356 42 1PZ 0.25476 -0.01216 -0.01367 0.01207 -0.10834 43 1D 0 0.01710 -0.00166 -0.00661 0.00609 -0.03398 44 1D+1 0.07552 -0.00525 -0.00895 0.00742 -0.02375 45 1D-1 -0.00697 0.00049 0.00020 0.00157 -0.00687 46 1D+2 0.02571 -0.00125 -0.00535 0.00521 -0.04152 47 1D-2 -0.01363 0.00058 -0.00404 0.00185 -0.03027 48 16 O 1S 0.16588 -0.00006 0.13721 -0.08137 0.79945 49 1PX 0.06021 -0.01200 -0.03093 -0.00982 0.05861 50 1PY -0.11124 0.00262 -0.02670 0.03071 -0.19225 51 1PZ 0.03868 0.00318 0.03002 0.00034 0.02505 52 17 O 1S 0.64673 -0.04338 -0.08244 0.07142 -0.32202 53 1PX -0.22296 0.01191 0.00604 -0.00303 0.01518 54 1PY 0.01580 -0.00068 0.00611 -0.00222 0.04526 55 1PZ -0.23296 0.01528 0.01803 -0.01314 0.03530 56 18 H 1S 0.02350 0.04055 0.06463 -0.12340 -0.02292 57 19 H 1S 0.00507 0.05348 0.17838 0.08229 -0.00450 6 7 8 9 10 O O O O O Eigenvalues -- -0.89348 -0.84451 -0.78711 -0.75970 -0.72289 1 1 C 1S 0.47599 0.21311 -0.13801 -0.08420 -0.19085 2 1PX -0.02603 0.04370 -0.03426 -0.09724 -0.09729 3 1PY 0.05455 0.02321 -0.16750 -0.05013 -0.08380 4 1PZ 0.05114 0.05592 -0.02901 0.00477 -0.10647 5 2 C 1S 0.01301 -0.17283 0.25300 0.10751 0.17009 6 1PX 0.19896 0.18953 0.10453 -0.05360 -0.11299 7 1PY 0.14391 0.02092 -0.28914 0.08325 0.13743 8 1PZ 0.05390 0.05212 0.00236 -0.00224 -0.02213 9 3 C 1S -0.19416 -0.00655 0.17177 -0.12415 -0.15978 10 1PX -0.07230 0.28119 0.02400 0.03670 0.17514 11 1PY 0.02497 -0.08590 0.34516 0.06703 0.07629 12 1PZ -0.01928 0.07459 0.02595 0.00370 0.06611 13 4 C 1S -0.23425 0.45930 -0.16341 0.08048 0.29356 14 1PX 0.05766 -0.01770 -0.02496 0.12170 0.05370 15 1PY 0.00820 -0.03094 0.14069 -0.00059 -0.08982 16 1PZ 0.00298 0.03723 -0.01019 -0.01273 0.09021 17 5 H 1S -0.11736 -0.03707 -0.25660 0.02669 0.07485 18 6 H 1S 0.23399 0.13780 -0.08223 -0.05618 -0.16768 19 7 C 1S -0.28994 -0.11868 -0.29233 0.04971 0.11794 20 1PX 0.09354 -0.20176 0.08035 0.14161 0.25275 21 1PY 0.03044 0.00060 -0.19763 0.02471 0.06385 22 1PZ 0.02196 -0.03886 0.00313 0.03194 0.05410 23 8 C 1S 0.17991 -0.24258 -0.31727 -0.02177 -0.13462 24 1PX -0.21938 0.00033 -0.02613 -0.14467 -0.23951 25 1PY -0.02822 -0.03047 0.19347 -0.02880 -0.06267 26 1PZ -0.05025 0.00275 0.00733 -0.03567 -0.05005 27 9 H 1S -0.10970 0.22247 -0.15706 0.04902 0.17451 28 10 C 1S 0.36238 0.12626 0.10817 0.12331 0.24064 29 1PX 0.01474 -0.19767 -0.14037 -0.00662 -0.09837 30 1PY -0.12003 0.16999 0.17006 -0.09809 -0.15945 31 1PZ -0.00633 -0.02738 -0.01679 -0.00973 -0.03146 32 11 C 1S -0.11512 0.34989 0.07316 -0.13472 -0.21059 33 1PX -0.08349 -0.14259 -0.08457 0.03678 0.05119 34 1PY -0.22079 -0.05383 -0.22008 -0.07160 -0.14388 35 1PZ -0.03396 -0.03323 -0.03379 0.00217 -0.00053 36 12 H 1S 0.08350 -0.08805 -0.25923 -0.00113 -0.03692 37 13 H 1S 0.19648 0.09228 0.05533 0.09499 0.22019 38 14 H 1S -0.05525 0.22137 0.02836 -0.09814 -0.16015 39 15 S 1S -0.05081 0.04705 -0.00937 0.52879 -0.24902 40 1PX 0.03333 -0.06383 0.01285 -0.10026 -0.00964 41 1PY -0.00309 -0.05971 0.02263 -0.01535 -0.02767 42 1PZ 0.01169 0.02959 -0.00962 -0.04738 0.03703 43 1D 0 0.00459 0.00030 -0.00068 -0.00959 0.00221 44 1D+1 0.00416 -0.00931 0.00219 -0.01402 -0.00130 45 1D-1 0.00387 0.00028 -0.00004 -0.00473 -0.00417 46 1D+2 0.00494 0.00499 -0.00063 -0.01187 0.00327 47 1D-2 0.00031 0.00702 -0.00313 -0.00417 0.00621 48 16 O 1S -0.00284 -0.10164 -0.00728 -0.40004 0.19608 49 1PX -0.05343 -0.04070 0.01543 0.10770 -0.03133 50 1PY 0.04030 0.00491 -0.02092 -0.23286 0.10119 51 1PZ 0.03790 0.03032 -0.01382 -0.01167 -0.03816 52 17 O 1S 0.05523 -0.05772 0.01334 -0.47326 0.22280 53 1PX 0.00505 -0.02009 0.00686 -0.15706 0.08113 54 1PY 0.00083 -0.01435 0.00704 0.00009 -0.01691 55 1PZ 0.00043 0.00695 -0.00174 -0.14715 0.10531 56 18 H 1S -0.10030 0.23341 -0.08973 0.04192 0.19894 57 19 H 1S 0.23513 0.09732 -0.15578 -0.06308 -0.11116 11 12 13 14 15 O O O O O Eigenvalues -- -0.63359 -0.59562 -0.58098 -0.56294 -0.54397 1 1 C 1S 0.07067 -0.01779 -0.00100 -0.02201 -0.03946 2 1PX 0.14588 -0.16457 0.17555 -0.03455 0.16415 3 1PY 0.20184 0.21107 0.23969 -0.07814 0.02459 4 1PZ 0.07408 -0.23912 0.07905 0.36882 0.24824 5 2 C 1S -0.11274 0.05666 -0.21782 -0.00236 0.05442 6 1PX -0.22459 -0.15154 -0.10507 -0.14741 -0.26087 7 1PY -0.01225 0.25994 -0.13919 0.11238 -0.09945 8 1PZ -0.03058 -0.12388 -0.01717 0.21346 0.15900 9 3 C 1S -0.10905 0.03803 0.24903 -0.01900 -0.00562 10 1PX -0.13615 -0.12012 0.04452 -0.06932 -0.12259 11 1PY -0.03308 -0.25485 -0.07967 -0.14874 0.03854 12 1PZ -0.01164 -0.12560 0.00798 0.13801 0.16364 13 4 C 1S 0.12274 -0.03317 -0.03628 -0.01812 -0.03705 14 1PX 0.14116 -0.05161 -0.18567 -0.08368 0.02233 15 1PY -0.14553 -0.15369 0.14927 -0.03900 -0.04864 16 1PZ 0.07494 -0.13254 -0.06135 0.11773 0.18239 17 5 H 1S -0.20903 -0.05512 0.31564 -0.01846 -0.08942 18 6 H 1S 0.11067 -0.21753 0.08585 0.22926 0.19490 19 7 C 1S -0.02055 -0.07507 0.14345 0.01280 0.02124 20 1PX 0.04814 0.33776 -0.03676 0.11244 0.10589 21 1PY -0.29896 0.00954 0.33031 -0.02176 -0.12878 22 1PZ -0.00387 0.01719 0.01857 0.15358 0.15131 23 8 C 1S -0.06781 -0.01139 -0.16210 -0.00300 -0.00901 24 1PX -0.06034 0.34571 0.05785 0.11217 0.09090 25 1PY 0.28104 0.02463 0.30463 -0.02471 -0.17314 26 1PZ 0.01725 0.03655 0.03851 0.12133 0.13177 27 9 H 1S 0.13299 0.10388 -0.11919 -0.01952 -0.02504 28 10 C 1S -0.00029 -0.01945 0.17389 -0.00056 -0.04295 29 1PX 0.25308 -0.22143 -0.17448 -0.10301 -0.23692 30 1PY 0.22892 0.24719 -0.09375 0.10622 -0.09235 31 1PZ 0.07554 -0.05042 -0.04282 0.05949 0.04020 32 11 C 1S -0.04420 0.04056 -0.18751 0.00150 -0.00690 33 1PX 0.34905 -0.21825 0.06106 -0.04416 -0.12534 34 1PY -0.19435 -0.26390 -0.08252 -0.13635 0.03634 35 1PZ 0.06187 -0.09269 0.00697 0.06447 0.07966 36 12 H 1S -0.21506 0.00702 -0.28986 0.01994 0.11987 37 13 H 1S -0.23183 0.01627 0.23125 0.00349 0.14612 38 14 H 1S -0.28458 0.09169 -0.15936 -0.01682 0.07906 39 15 S 1S 0.00748 0.03884 0.01756 -0.06809 -0.00459 40 1PX -0.01694 0.06101 0.04890 -0.02045 0.24059 41 1PY -0.05769 -0.02245 0.02294 0.33132 -0.17499 42 1PZ 0.03529 -0.04530 -0.00863 -0.13552 0.06490 43 1D 0 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0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83683 37 13 H 1S 0.00000 0.85740 38 14 H 1S 0.00000 0.00000 0.84349 39 15 S 1S 0.00000 0.00000 0.00000 1.88096 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80919 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.83710 42 1PZ 0.00000 0.94362 43 1D 0 0.00000 0.00000 0.07276 44 1D+1 0.00000 0.00000 0.00000 0.08084 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05175 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.05652 47 1D-2 0.00000 0.09451 48 16 O 1S 0.00000 0.00000 1.94273 49 1PX 0.00000 0.00000 0.00000 1.59870 50 1PY 0.00000 0.00000 0.00000 0.00000 1.44491 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.68835 52 17 O 1S 0.00000 1.88688 53 1PX 0.00000 0.00000 1.50422 54 1PY 0.00000 0.00000 0.00000 1.70586 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.54653 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82579 57 19 H 1S 0.00000 0.86415 Gross orbital populations: 1 1 1 C 1S 1.16276 2 1PX 0.76654 3 1PY 1.01112 4 1PZ 0.91445 5 2 C 1S 1.09846 6 1PX 0.96564 7 1PY 1.00788 8 1PZ 1.13410 9 3 C 1S 1.09070 10 1PX 0.93194 11 1PY 0.92210 12 1PZ 0.84719 13 4 C 1S 1.17235 14 1PX 1.10331 15 1PY 1.16945 16 1PZ 1.15970 17 5 H 1S 0.85763 18 6 H 1S 0.85376 19 7 C 1S 1.10489 20 1PX 0.96327 21 1PY 1.05510 22 1PZ 0.94525 23 8 C 1S 1.11230 24 1PX 0.99462 25 1PY 1.08601 26 1PZ 1.07487 27 9 H 1S 0.85187 28 10 C 1S 1.10744 29 1PX 1.01931 30 1PY 0.99501 31 1PZ 0.93031 32 11 C 1S 1.10408 33 1PX 1.05706 34 1PY 0.99883 35 1PZ 1.05761 36 12 H 1S 0.83683 37 13 H 1S 0.85740 38 14 H 1S 0.84349 39 15 S 1S 1.88096 40 1PX 0.80919 41 1PY 0.83710 42 1PZ 0.94362 43 1D 0 0.07276 44 1D+1 0.08084 45 1D-1 0.05175 46 1D+2 0.05652 47 1D-2 0.09451 48 16 O 1S 1.94273 49 1PX 1.59870 50 1PY 1.44491 51 1PZ 1.68835 52 17 O 1S 1.88688 53 1PX 1.50422 54 1PY 1.70586 55 1PZ 1.54653 56 18 H 1S 0.82579 57 19 H 1S 0.86415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.854870 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206077 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.791929 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.604820 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857634 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853756 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.068515 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.267794 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851870 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.052074 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.217566 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836833 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843492 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.827260 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.674696 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643476 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825787 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.864152 Mulliken charges: 1 1 C 0.145130 2 C -0.206077 3 C 0.208071 4 C -0.604820 5 H 0.142366 6 H 0.146244 7 C -0.068515 8 C -0.267794 9 H 0.148130 10 C -0.052074 11 C -0.217566 12 H 0.163167 13 H 0.142600 14 H 0.156508 15 S 1.172740 16 O -0.674696 17 O -0.643476 18 H 0.174213 19 H 0.135848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.427222 2 C -0.206077 3 C 0.208071 4 C -0.282478 7 C 0.073851 8 C -0.104627 10 C 0.090527 11 C -0.061058 15 S 1.172740 16 O -0.674696 17 O -0.643476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5164 Y= -0.0632 Z= -0.7064 Tot= 4.5718 N-N= 3.287576624658D+02 E-N=-5.870085443099D+02 KE=-3.373849768035D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.128369 -0.861473 2 O -1.111653 -1.108244 3 O -1.005826 -0.994936 4 O -0.987389 -0.992026 5 O -0.965830 -0.785864 6 O -0.893483 -0.888815 7 O -0.844508 -0.857263 8 O -0.787115 -0.779382 9 O -0.759702 -0.645080 10 O -0.722892 -0.704393 11 O -0.633586 -0.622514 12 O -0.595615 -0.545797 13 O -0.580983 -0.597743 14 O -0.562938 -0.469098 15 O -0.543968 -0.468904 16 O -0.530736 -0.504816 17 O -0.518950 -0.458016 18 O -0.517068 -0.496625 19 O -0.501050 -0.441852 20 O -0.486667 -0.387719 21 O -0.470931 -0.448623 22 O -0.460199 -0.444185 23 O -0.450651 -0.433024 24 O -0.435102 -0.326806 25 O -0.398549 -0.251194 26 O -0.378503 -0.301094 27 O -0.371654 -0.377548 28 O -0.359001 -0.362012 29 O -0.309237 -0.314206 30 V -0.051545 -0.289211 31 V -0.023468 -0.206171 32 V 0.002477 -0.272981 33 V 0.013814 -0.244919 34 V 0.033910 -0.096878 35 V 0.049523 -0.096672 36 V 0.084633 -0.239431 37 V 0.116047 -0.211071 38 V 0.140097 -0.202810 39 V 0.159593 -0.226631 40 V 0.162882 -0.212962 41 V 0.168394 -0.206297 42 V 0.170349 -0.207056 43 V 0.174871 -0.212291 44 V 0.179382 -0.229876 45 V 0.180461 -0.230784 46 V 0.194447 -0.181489 47 V 0.194708 -0.143114 48 V 0.200995 -0.243478 49 V 0.206349 -0.119464 50 V 0.209942 -0.223257 51 V 0.215821 -0.235708 52 V 0.216784 -0.147316 53 V 0.217588 -0.177038 54 V 0.219875 -0.157985 55 V 0.220306 -0.168433 56 V 0.244139 -0.261947 57 V 0.256364 -0.019398 Total kinetic energy from orbitals=-3.373849768035D+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 -0.004895074 -0.004462213 -0.018629544 2 6 0.043134054 0.011143601 -0.008317312 3 6 0.036438207 -0.004799268 0.001572775 4 6 0.006925105 -0.002603977 -0.013436414 5 1 -0.000430278 0.000297352 -0.000122913 6 1 0.017119275 -0.010395673 -0.018575119 7 6 -0.008647132 0.002098908 -0.005344431 8 6 -0.010844247 -0.001424852 -0.004013792 9 1 0.004930803 0.011875497 -0.001065456 10 6 0.006056304 -0.006798346 0.000259279 11 6 0.003070049 0.008842648 0.001962032 12 1 0.000389220 -0.000015471 -0.000006480 13 1 -0.000439044 -0.000210941 0.000092709 14 1 0.000179659 0.000037831 0.000333479 15 16 -0.062365082 0.039021114 0.047952798 16 8 -0.042441549 -0.037279134 0.054825779 17 8 -0.011627367 -0.006217243 -0.010933165 18 1 0.010904500 0.011554094 -0.016450260 19 1 0.012542596 -0.010663927 -0.010103964 ------------------------------------------------------------------- Cartesian Forces: Max 0.062365082 RMS 0.018947150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090579960 RMS 0.016334709 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00287 0.00983 0.01220 0.01540 0.01572 Eigenvalues --- 0.01814 0.02071 0.02088 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.02450 0.05514 0.06770 Eigenvalues --- 0.07466 0.11964 0.14118 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22465 0.23141 0.24479 0.24989 0.24990 Eigenvalues --- 0.25000 0.31964 0.32292 0.32731 0.32915 Eigenvalues --- 0.33038 0.34093 0.34871 0.34898 0.34994 Eigenvalues --- 0.35002 0.38518 0.41045 0.41525 0.44717 Eigenvalues --- 0.45318 0.45848 0.46191 0.895591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.24564988D-02 EMin= 2.87372607D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.06576527 RMS(Int)= 0.00497592 Iteration 2 RMS(Cart)= 0.00519642 RMS(Int)= 0.00230914 Iteration 3 RMS(Cart)= 0.00002482 RMS(Int)= 0.00230904 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00230904 Iteration 1 RMS(Cart)= 0.00012263 RMS(Int)= 0.00001678 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00001714 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83888 -0.03451 0.00000 -0.08124 -0.08171 2.75717 R2 2.09201 -0.01022 0.00000 -0.02352 -0.02352 2.06849 R3 3.85572 -0.09058 0.00000 0.00000 0.00000 3.85572 R4 2.09526 -0.00981 0.00000 -0.02268 -0.02268 2.07258 R5 2.66178 0.01421 0.00000 0.02601 0.02568 2.68746 R6 2.64718 0.00722 0.00000 0.01287 0.01279 2.65997 R7 2.80359 -0.02249 0.00000 -0.04997 -0.04975 2.75384 R8 2.65589 0.00773 0.00000 0.01402 0.01399 2.66988 R9 2.08985 -0.01059 0.00000 -0.02428 -0.02428 2.06557 R10 4.53534 -0.06585 0.00000 0.00000 0.00000 4.53534 R11 2.10312 -0.01454 0.00000 -0.03402 -0.03402 2.06910 R12 2.05885 0.00034 0.00000 0.00075 0.00075 2.05960 R13 2.63825 -0.00651 0.00000 -0.01152 -0.01149 2.62676 R14 2.63724 -0.00510 0.00000 -0.00906 -0.00897 2.62827 R15 2.05672 0.00006 0.00000 0.00013 0.00013 2.05685 R16 2.64469 0.00450 0.00000 0.00674 0.00685 2.65154 R17 2.05841 0.00046 0.00000 0.00101 0.00101 2.05941 R18 2.05685 -0.00018 0.00000 -0.00039 -0.00039 2.05646 R19 3.17313 -0.06301 0.00000 -0.12594 -0.12582 3.04730 R20 2.76837 -0.01596 0.00000 -0.01455 -0.01455 2.75382 A1 1.96476 0.01483 0.00000 0.07378 0.06704 2.03180 A2 1.98210 -0.00988 0.00000 -0.05267 -0.05296 1.92915 A3 1.97789 0.01069 0.00000 0.06385 0.05812 2.03601 A4 1.90379 -0.01379 0.00000 -0.09515 -0.09359 1.81020 A5 1.90220 0.00402 0.00000 0.06017 0.05064 1.95285 A6 1.71686 -0.00942 0.00000 -0.06939 -0.06707 1.64978 A7 2.08056 0.01730 0.00000 0.04918 0.04777 2.12833 A8 2.10686 -0.01561 0.00000 -0.04618 -0.04532 2.06154 A9 2.09510 -0.00164 0.00000 -0.00219 -0.00189 2.09322 A10 2.10390 0.01536 0.00000 0.04353 0.04294 2.14684 A11 2.08226 -0.00589 0.00000 -0.01495 -0.01490 2.06736 A12 2.09661 -0.00948 0.00000 -0.02873 -0.02820 2.06841 A13 1.96184 0.00894 0.00000 0.06138 0.05499 2.01683 A14 1.91816 0.01894 0.00000 0.10479 0.09840 2.01657 A15 1.82828 0.00188 0.00000 0.05617 0.04636 1.87464 A16 2.09335 -0.00061 0.00000 -0.00129 -0.00120 2.09215 A17 2.09843 0.00205 0.00000 0.00611 0.00587 2.10430 A18 2.09141 -0.00144 0.00000 -0.00480 -0.00471 2.08670 A19 2.09960 0.00306 0.00000 0.00962 0.00950 2.10910 A20 2.09368 -0.00192 0.00000 -0.00647 -0.00641 2.08727 A21 2.08987 -0.00113 0.00000 -0.00316 -0.00310 2.08677 A22 2.09815 0.00174 0.00000 0.00250 0.00252 2.10067 A23 2.09223 -0.00078 0.00000 -0.00086 -0.00087 2.09137 A24 2.09280 -0.00096 0.00000 -0.00164 -0.00166 2.09114 A25 2.09265 0.00068 0.00000 -0.00108 -0.00111 2.09154 A26 2.09523 -0.00049 0.00000 -0.00006 -0.00005 2.09518 A27 2.09529 -0.00020 0.00000 0.00116 0.00117 2.09646 A28 1.91207 0.01675 0.00000 0.04896 0.04896 1.96103 A29 2.00916 -0.01436 0.00000 -0.04270 -0.04440 1.96476 D1 -1.28842 0.01692 0.00000 0.15747 0.16104 -1.12738 D2 1.89243 0.01533 0.00000 0.13377 0.13742 2.02985 D3 0.88587 0.00237 0.00000 0.04622 0.04542 0.93129 D4 -2.21647 0.00077 0.00000 0.02253 0.02180 -2.19467 D5 2.82599 -0.00896 0.00000 -0.03397 -0.03775 2.78824 D6 -0.27634 -0.01055 0.00000 -0.05767 -0.06137 -0.33771 D7 -1.09317 0.00029 0.00000 0.00583 0.00549 -1.08768 D8 1.11364 0.00151 0.00000 -0.01191 -0.01132 1.10231 D9 3.09472 -0.00250 0.00000 -0.00574 -0.00541 3.08931 D10 0.08472 -0.00122 0.00000 -0.02257 -0.02316 0.06157 D11 -3.08805 -0.00179 0.00000 -0.02851 -0.02910 -3.11715 D12 -3.09585 0.00004 0.00000 -0.00006 -0.00008 -3.09594 D13 0.01456 -0.00052 0.00000 -0.00600 -0.00603 0.00853 D14 -0.03685 0.00162 0.00000 0.02000 0.01947 -0.01739 D15 3.10252 0.00259 0.00000 0.03224 0.03169 3.13421 D16 -3.13887 -0.00041 0.00000 -0.00503 -0.00481 3.13951 D17 0.00051 0.00056 0.00000 0.00720 0.00741 0.00793 D18 -2.83637 0.00508 0.00000 0.00888 0.01225 -2.82412 D19 1.41796 -0.01477 0.00000 -0.16492 -0.16827 1.24969 D20 0.33666 0.00557 0.00000 0.01461 0.01796 0.35462 D21 -1.69220 -0.01427 0.00000 -0.15919 -0.16256 -1.85475 D22 -0.01701 0.00017 0.00000 0.00176 0.00167 -0.01534 D23 3.13333 0.00017 0.00000 0.00264 0.00258 3.13591 D24 3.09354 0.00006 0.00000 -0.00284 -0.00272 3.09082 D25 -0.03931 0.00006 0.00000 -0.00196 -0.00180 -0.04111 D26 -0.01329 -0.00032 0.00000 -0.00432 -0.00449 -0.01778 D27 3.13423 -0.00056 0.00000 -0.00733 -0.00738 3.12684 D28 3.12609 0.00065 0.00000 0.00791 0.00770 3.13379 D29 -0.00958 0.00041 0.00000 0.00490 0.00480 -0.00477 D30 0.00437 0.00015 0.00000 0.00127 0.00138 0.00575 D31 -3.13574 0.00020 0.00000 0.00263 0.00267 -3.13307 D32 3.13724 0.00014 0.00000 0.00037 0.00046 3.13769 D33 -0.00287 0.00020 0.00000 0.00173 0.00174 -0.00113 D34 0.01087 -0.00001 0.00000 0.00013 0.00012 0.01099 D35 -3.13664 0.00023 0.00000 0.00313 0.00301 -3.13363 D36 -3.13221 -0.00006 0.00000 -0.00123 -0.00116 -3.13337 D37 0.00346 0.00017 0.00000 0.00177 0.00173 0.00519 D38 -1.49267 0.00376 0.00000 0.05529 0.05529 -1.43737 Item Value Threshold Converged? Maximum Force 0.062987 0.000450 NO RMS Force 0.011204 0.000300 NO Maximum Displacement 0.308232 0.001800 NO RMS Displacement 0.066930 0.001200 NO Predicted change in Energy=-2.533957D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144153 1.625915 0.607021 2 6 0 -0.985007 0.719952 0.425364 3 6 0 -0.816755 -0.691272 0.374111 4 6 0 0.470649 -1.344883 0.571627 5 1 0 -2.396214 2.361600 0.321268 6 1 0 0.677011 1.554782 1.560514 7 6 0 -2.268149 1.280047 0.279880 8 6 0 -1.957694 -1.498019 0.165446 9 1 0 0.537120 -2.374411 0.210489 10 6 0 -3.219259 -0.927993 0.031627 11 6 0 -3.378610 0.464613 0.095211 12 1 0 -1.849477 -2.580010 0.117693 13 1 0 -4.089153 -1.566490 -0.120868 14 1 0 -4.368493 0.905997 -0.002572 15 16 0 2.204843 -0.230099 -0.657123 16 8 0 1.590025 1.255244 -0.784062 17 8 0 3.236136 -0.317382 0.368756 18 1 0 0.854216 -1.332021 1.597086 19 1 0 -0.006622 2.667862 0.299603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459031 0.000000 3 C 2.519315 1.422143 0.000000 4 C 2.988895 2.530587 1.457267 0.000000 5 H 2.660141 2.167337 3.437661 4.692504 0.000000 6 H 1.094599 2.178947 2.946803 3.070592 3.410483 7 C 2.458831 1.407596 2.449801 3.804785 1.089894 8 C 3.791004 2.435790 1.412842 2.466836 3.887575 9 H 4.039093 3.455159 2.166265 1.093055 5.571940 10 C 4.262167 2.804039 2.438310 3.752441 3.403339 11 C 3.744386 2.429719 2.824350 4.279957 2.148200 12 H 4.680151 3.425160 2.167855 2.667317 4.975929 13 H 5.351837 3.893830 3.423391 4.617408 4.300165 14 H 4.610191 3.415512 3.912545 5.367817 2.472557 15 S 3.047835 3.499932 3.225861 2.400000 5.370650 16 O 2.040357 2.894830 3.304978 3.138719 4.282041 17 O 3.659718 4.347104 4.070104 2.957167 6.237192 18 H 3.199032 2.994372 2.167573 1.094922 5.082897 19 H 1.096764 2.183439 3.456248 4.050173 2.409236 6 7 8 9 10 6 H 0.000000 7 C 3.223270 0.000000 8 C 4.267022 2.797701 0.000000 9 H 4.157006 4.607539 2.644652 0.000000 10 C 4.866475 2.416957 1.390821 4.029205 0.000000 11 C 4.447880 1.390021 2.424017 4.838004 1.403135 12 H 5.055826 3.886082 1.088437 2.397233 2.147758 13 H 5.940177 3.402856 2.151693 4.707965 1.089794 14 H 5.321774 2.152008 3.408736 5.905211 2.164586 15 S 3.230788 4.813126 4.428426 2.851688 5.512016 16 O 2.533843 4.002262 4.590026 3.907959 5.344257 17 O 3.387390 5.732088 5.330207 3.397221 6.492967 18 H 2.892467 4.278679 3.159744 1.763457 4.382590 19 H 1.815543 2.653474 4.602091 5.072289 4.829392 11 12 13 14 15 11 C 0.000000 12 H 3.407121 0.000000 13 H 2.162624 2.469875 0.000000 14 H 1.088233 4.302575 2.491028 0.000000 15 S 5.676582 4.749730 6.456617 6.702828 0.000000 16 O 5.107402 5.229963 6.376134 6.019688 1.612564 17 O 6.666423 5.571892 7.447138 7.711351 1.457261 18 H 4.837389 3.325062 5.238630 5.902908 2.849541 19 H 4.033161 5.565013 5.896914 4.713958 3.768830 16 17 18 19 16 O 0.000000 17 O 2.551828 0.000000 18 H 3.592384 2.865629 0.000000 19 H 2.391464 4.408168 4.292268 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229181 1.591687 0.607663 2 6 0 -0.898016 0.713365 0.313131 3 6 0 -0.751118 -0.699035 0.235428 4 6 0 0.505127 -1.382974 0.514182 5 1 0 -2.267607 2.384747 0.145650 6 1 0 0.684273 1.484619 1.597397 7 6 0 -2.155740 1.302367 0.083930 8 6 0 -1.886191 -1.477241 -0.084142 9 1 0 0.581596 -2.403607 0.130476 10 6 0 -3.123148 -0.879051 -0.299757 11 6 0 -3.262468 0.514235 -0.209597 12 1 0 -1.793616 -2.559497 -0.153764 13 1 0 -3.989500 -1.495952 -0.537494 14 1 0 -4.233713 0.977529 -0.371753 15 16 0 2.349703 -0.270241 -0.543817 16 8 0 1.772965 1.229811 -0.676406 17 8 0 3.295655 -0.405222 0.556440 18 1 0 0.807245 -1.405067 1.566367 19 1 0 0.121340 2.644242 0.318891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2501991 0.5974831 0.5086909 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 331.1674067015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.013430 -0.001989 0.003631 Ang= -1.61 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) = 0.434119118439E-01 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009673895 -0.005429408 -0.020442915 2 6 0.030917141 0.001736697 -0.003444156 3 6 0.026551167 -0.002510725 0.007718564 4 6 0.009955736 0.017695146 -0.017022540 5 1 0.000160333 0.000461715 -0.000231778 6 1 0.013762695 -0.007669615 -0.013206709 7 6 -0.014104728 -0.000651461 -0.007354519 8 6 -0.014482670 -0.000002819 -0.007194538 9 1 0.003095996 0.007305042 -0.001592036 10 6 0.007435718 -0.009668117 0.000002674 11 6 0.003187449 0.011180904 0.001613112 12 1 0.000669507 -0.000241919 0.000238509 13 1 -0.000631735 0.000049705 0.000340830 14 1 -0.000198314 -0.000415287 0.000329273 15 16 -0.045536329 0.021152672 0.034124028 16 8 -0.038401374 -0.033024926 0.049179472 17 8 -0.004790728 -0.003815806 -0.006977884 18 1 0.006004530 0.008800751 -0.010260631 19 1 0.006731711 -0.004952550 -0.005818757 ------------------------------------------------------------------- Cartesian Forces: Max 0.049179472 RMS 0.015306212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069250686 RMS 0.012004984 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.86D-02 DEPred=-2.53D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 5.0454D-01 1.3299D+00 Trust test= 1.13D+00 RLast= 4.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00990 0.01192 0.01540 0.01605 Eigenvalues --- 0.01864 0.02072 0.02087 0.02104 0.02117 Eigenvalues --- 0.02118 0.02128 0.02472 0.03807 0.05306 Eigenvalues --- 0.07935 0.11600 0.13538 0.15857 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16033 0.21067 Eigenvalues --- 0.22002 0.22587 0.23507 0.24489 0.24991 Eigenvalues --- 0.26777 0.30910 0.32232 0.32643 0.32850 Eigenvalues --- 0.33024 0.34870 0.34898 0.34992 0.34999 Eigenvalues --- 0.35226 0.35790 0.41504 0.41737 0.45146 Eigenvalues --- 0.45717 0.46065 0.48284 0.893081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.22846153D-02 EMin= 2.84971297D-03 Quartic linear search produced a step of 1.56921. Iteration 1 RMS(Cart)= 0.09807241 RMS(Int)= 0.04779067 Iteration 2 RMS(Cart)= 0.05731600 RMS(Int)= 0.01614289 Iteration 3 RMS(Cart)= 0.00384595 RMS(Int)= 0.01573152 Iteration 4 RMS(Cart)= 0.00007175 RMS(Int)= 0.01573138 Iteration 5 RMS(Cart)= 0.00000350 RMS(Int)= 0.01573138 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.01573138 Iteration 1 RMS(Cart)= 0.00071866 RMS(Int)= 0.00009963 Iteration 2 RMS(Cart)= 0.00003724 RMS(Int)= 0.00010205 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00010230 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75717 -0.01847 -0.12822 -0.03181 -0.16256 2.59461 R2 2.06849 -0.00431 -0.03691 -0.00161 -0.03852 2.02997 R3 3.85572 -0.06925 0.00000 0.00000 0.00000 3.85572 R4 2.07258 -0.00400 -0.03558 -0.00071 -0.03630 2.03629 R5 2.68746 -0.00316 0.04030 -0.04329 -0.00487 2.68259 R6 2.65997 0.01096 0.02006 0.03810 0.05774 2.71771 R7 2.75384 -0.02212 -0.07807 -0.08066 -0.15763 2.59621 R8 2.66988 0.00913 0.02195 0.02847 0.05033 2.72021 R9 2.06557 -0.00617 -0.03810 -0.01245 -0.05055 2.01502 R10 4.53534 -0.05512 0.00000 0.00000 0.00000 4.53534 R11 2.06910 -0.00740 -0.05338 -0.01057 -0.06396 2.00515 R12 2.05960 0.00043 0.00117 0.00178 0.00295 2.06255 R13 2.62676 -0.00571 -0.01804 -0.01396 -0.03187 2.59489 R14 2.62827 -0.00624 -0.01408 -0.01950 -0.03317 2.59510 R15 2.05685 0.00030 0.00020 0.00164 0.00184 2.05869 R16 2.65154 0.00714 0.01075 0.02581 0.03710 2.68864 R17 2.05941 0.00043 0.00158 0.00147 0.00305 2.06246 R18 2.05646 -0.00002 -0.00060 0.00031 -0.00029 2.05617 R19 3.04730 -0.04364 -0.19744 -0.10273 -0.29966 2.74764 R20 2.75382 -0.00807 -0.02282 -0.00452 -0.02735 2.72648 A1 2.03180 0.01081 0.10519 0.07705 0.12171 2.15351 A2 1.92915 -0.00765 -0.08310 -0.05871 -0.13559 1.79356 A3 2.03601 0.00364 0.09120 0.01298 0.05277 2.08877 A4 1.81020 -0.01024 -0.14686 -0.09794 -0.22682 1.58338 A5 1.95285 0.00116 0.07947 0.04537 0.06297 2.01581 A6 1.64978 -0.00398 -0.10525 -0.02844 -0.11705 1.53273 A7 2.12833 0.00073 0.07496 -0.05230 0.01574 2.14407 A8 2.06154 0.00054 -0.07112 0.05708 -0.00929 2.05225 A9 2.09322 -0.00127 -0.00296 -0.00542 -0.00664 2.08657 A10 2.14684 -0.00416 0.06738 -0.08305 -0.01930 2.12754 A11 2.06736 -0.00063 -0.02337 0.01261 -0.01097 2.05639 A12 2.06841 0.00484 -0.04425 0.07266 0.03055 2.09895 A13 2.01683 0.00531 0.08629 0.05004 0.08232 2.09915 A14 2.01657 0.00819 0.15441 0.03694 0.13769 2.15426 A15 1.87464 0.00146 0.07275 0.05957 0.07344 1.94809 A16 2.09215 -0.00051 -0.00188 -0.00379 -0.00515 2.08700 A17 2.10430 0.00065 0.00921 -0.00083 0.00698 2.11128 A18 2.08670 -0.00014 -0.00739 0.00458 -0.00228 2.08442 A19 2.10910 0.00076 0.01491 -0.00566 0.00863 2.11773 A20 2.08727 -0.00107 -0.01006 -0.00361 -0.01342 2.07386 A21 2.08677 0.00031 -0.00486 0.00916 0.00459 2.09136 A22 2.10067 0.00056 0.00396 -0.00022 0.00373 2.10440 A23 2.09137 0.00014 -0.00136 0.00459 0.00323 2.09460 A24 2.09114 -0.00069 -0.00260 -0.00436 -0.00696 2.08419 A25 2.09154 -0.00008 -0.00175 -0.00103 -0.00309 2.08845 A26 2.09518 0.00047 -0.00007 0.00640 0.00648 2.10166 A27 2.09646 -0.00040 0.00184 -0.00539 -0.00341 2.09305 A28 1.96103 0.01254 0.07683 0.04760 0.12443 2.08546 A29 1.96476 0.00962 -0.06967 0.12144 0.04335 2.00811 D1 -1.12738 0.01280 0.25271 0.14856 0.41502 -0.71236 D2 2.02985 0.01308 0.21564 0.19572 0.42563 2.45548 D3 0.93129 0.00099 0.07128 0.02843 0.09264 1.02393 D4 -2.19467 0.00126 0.03421 0.07559 0.10325 -2.09142 D5 2.78824 -0.00683 -0.05924 -0.03708 -0.10924 2.67901 D6 -0.33771 -0.00655 -0.09630 0.01008 -0.09863 -0.43634 D7 -1.08768 -0.00349 0.00861 -0.17208 -0.17028 -1.25796 D8 1.10231 -0.00125 -0.01777 -0.17428 -0.18646 0.91585 D9 3.08931 -0.00323 -0.00849 -0.15437 -0.15779 2.93152 D10 0.06157 -0.00118 -0.03634 -0.01895 -0.05602 0.00555 D11 -3.11715 0.00024 -0.04567 0.05401 0.00723 -3.10992 D12 -3.09594 -0.00144 -0.00013 -0.06641 -0.06684 3.12040 D13 0.00853 -0.00003 -0.00946 0.00655 -0.00360 0.00493 D14 -0.01739 -0.00005 0.03055 -0.03052 -0.00081 -0.01820 D15 3.13421 0.00041 0.04972 -0.02615 0.02305 -3.12592 D16 3.13951 0.00020 -0.00754 0.01611 0.00923 -3.13445 D17 0.00793 0.00066 0.01163 0.02048 0.03309 0.04101 D18 -2.82412 0.00462 0.01923 0.04154 0.07141 -2.75270 D19 1.24969 -0.01034 -0.26405 -0.12808 -0.40172 0.84798 D20 0.35462 0.00332 0.02819 -0.03025 0.00752 0.36214 D21 -1.85475 -0.01165 -0.25509 -0.19988 -0.46561 -2.32036 D22 -0.01534 -0.00059 0.00262 -0.02889 -0.02610 -0.04144 D23 3.13591 -0.00023 0.00405 -0.01594 -0.01214 3.12377 D24 3.09082 0.00057 -0.00426 0.03743 0.03500 3.12583 D25 -0.04111 0.00093 -0.00283 0.05038 0.04897 0.00785 D26 -0.01778 -0.00070 -0.00705 -0.02536 -0.03290 -0.05068 D27 3.12684 -0.00059 -0.01159 -0.01604 -0.02794 3.09890 D28 3.13379 -0.00023 0.01208 -0.02096 -0.00906 3.12473 D29 -0.00477 -0.00012 0.00754 -0.01164 -0.00410 -0.00887 D30 0.00575 0.00057 0.00217 0.02439 0.02713 0.03288 D31 -3.13307 0.00058 0.00418 0.02120 0.02543 -3.10765 D32 3.13769 0.00020 0.00072 0.01137 0.01293 -3.13256 D33 -0.00113 0.00022 0.00273 0.00818 0.01122 0.01009 D34 0.01099 0.00009 0.00019 0.00296 0.00290 0.01389 D35 -3.13363 -0.00002 0.00473 -0.00635 -0.00202 -3.13565 D36 -3.13337 0.00008 -0.00182 0.00616 0.00461 -3.12876 D37 0.00519 -0.00003 0.00272 -0.00314 -0.00031 0.00488 D38 -1.43737 -0.00136 0.08677 -0.14440 -0.05763 -1.49500 Item Value Threshold Converged? Maximum Force 0.043647 0.000450 NO RMS Force 0.007440 0.000300 NO Maximum Displacement 0.473432 0.001800 NO RMS Displacement 0.136888 0.001200 NO Predicted change in Energy=-3.541908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074596 1.555213 0.761779 2 6 0 -0.971284 0.699793 0.517766 3 6 0 -0.818581 -0.710927 0.476365 4 6 0 0.396823 -1.316059 0.686313 5 1 0 -2.378473 2.366199 0.289750 6 1 0 0.835070 1.364732 1.496172 7 6 0 -2.262061 1.281260 0.264638 8 6 0 -1.980783 -1.503866 0.172021 9 1 0 0.578856 -2.299301 0.316037 10 6 0 -3.209965 -0.923651 -0.023758 11 6 0 -3.359748 0.490166 0.030526 12 1 0 -1.878409 -2.587180 0.119418 13 1 0 -4.082951 -1.547944 -0.222071 14 1 0 -4.339630 0.938370 -0.120672 15 16 0 2.056572 -0.168563 -0.613105 16 8 0 1.379914 1.111863 -0.742429 17 8 0 3.264808 -0.257389 0.170425 18 1 0 1.033463 -1.081491 1.502128 19 1 0 0.040503 2.562207 0.379770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373007 0.000000 3 C 2.452472 1.419565 0.000000 4 C 2.890282 2.442087 1.373853 0.000000 5 H 2.626415 2.192961 3.454966 4.628018 0.000000 6 H 1.074215 2.159244 2.843049 2.834532 3.575646 7 C 2.404613 1.438152 2.469265 3.740794 1.091455 8 C 3.732340 2.448416 1.439475 2.439832 3.892225 9 H 3.912830 3.382040 2.121666 1.066304 5.523891 10 C 4.189293 2.817892 2.452364 3.696905 3.407753 11 C 3.669302 2.446652 2.845861 4.219519 2.132978 12 H 4.624530 3.433038 2.184255 2.667171 4.981469 13 H 5.280410 3.909239 3.441586 4.576823 4.299734 14 H 4.543634 3.436609 3.933754 5.307323 2.460341 15 S 2.964783 3.346764 3.122117 2.400000 5.187465 16 O 2.040357 2.699264 3.105062 2.983719 4.094414 17 O 3.716541 4.356756 4.119875 3.100364 6.224473 18 H 2.901681 2.856738 2.149319 1.061078 4.999773 19 H 1.077557 2.123991 3.385375 3.906646 2.428573 6 7 8 9 10 6 H 0.000000 7 C 3.334046 0.000000 8 C 4.232169 2.800825 0.000000 9 H 3.857914 4.570981 2.684252 0.000000 10 C 4.889703 2.417298 1.373269 4.045125 0.000000 11 C 4.528740 1.373155 2.428524 4.834796 1.422766 12 H 4.987587 3.890129 1.089411 2.481872 2.135619 13 H 5.968498 3.399547 2.139243 4.752530 1.091409 14 H 5.438152 2.140638 3.407983 5.904637 2.180060 15 S 2.879602 4.639290 4.324314 2.754450 5.352934 16 O 2.317786 3.782441 4.355748 3.660339 5.072159 17 O 3.208194 5.737822 5.391654 3.377121 6.511858 18 H 2.454262 4.239628 3.321635 1.759698 4.512197 19 H 1.819790 2.637401 4.545515 4.891640 4.783261 11 12 13 14 15 11 C 0.000000 12 H 3.416479 0.000000 13 H 2.177319 2.461022 0.000000 14 H 1.088080 4.306362 2.501584 0.000000 15 S 5.494061 4.676578 6.304708 6.509931 0.000000 16 O 4.842351 5.004235 6.098216 5.755855 1.453989 17 O 6.668070 5.646522 7.470552 7.703380 1.442790 18 H 4.892445 3.557806 5.419237 5.965187 2.520794 19 H 3.997128 5.501472 5.853069 4.698176 3.536586 16 17 18 19 16 O 0.000000 17 O 2.502195 0.000000 18 H 3.157352 2.726074 0.000000 19 H 2.270870 4.288367 3.939821 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199574 1.526655 0.722648 2 6 0 -0.841642 0.695947 0.389568 3 6 0 -0.713547 -0.716922 0.338994 4 6 0 0.471032 -1.349337 0.629332 5 1 0 -2.195616 2.393461 0.082517 6 1 0 0.899665 1.311139 1.508372 7 6 0 -2.098625 1.306802 0.050256 8 6 0 -1.865061 -1.482011 -0.061932 9 1 0 0.661015 -2.331135 0.259220 10 6 0 -3.064908 -0.874412 -0.339524 11 6 0 -3.190988 0.541325 -0.275843 12 1 0 -1.779996 -2.566400 -0.122620 13 1 0 -3.932667 -1.478175 -0.610888 14 1 0 -4.148123 1.011300 -0.492483 15 16 0 2.244426 -0.218874 -0.527011 16 8 0 1.604063 1.076628 -0.687296 17 8 0 3.389279 -0.342511 0.342280 18 1 0 1.049817 -1.138479 1.493296 19 1 0 0.213351 2.539058 0.353891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3603684 0.6190827 0.5318988 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4838344534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.003605 -0.005906 -0.001884 Ang= 0.82 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) = 0.131706556010E-01 A.U. after 18 cycles NFock= 17 Conv=0.91D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015995343 0.008569283 -0.007440152 2 6 -0.008081147 0.013972089 0.005413727 3 6 0.000264422 -0.011969885 0.005357341 4 6 0.019493152 -0.000865617 -0.008956418 5 1 0.002331155 -0.000491490 0.000273989 6 1 0.007955317 -0.002827771 -0.001812930 7 6 -0.022623607 -0.004040145 -0.010282516 8 6 -0.019909792 -0.001587004 -0.011594343 9 1 -0.000663713 -0.010698782 0.001131270 10 6 0.010672285 -0.016467719 0.000802038 11 6 0.007498667 0.017728867 0.001344755 12 1 0.001501836 0.000425943 0.000777880 13 1 -0.000464322 0.001360560 0.000489667 14 1 -0.000437925 -0.001531430 0.000200795 15 16 0.004749625 -0.011320973 0.006096719 16 8 -0.019873699 0.011556355 0.009302372 17 8 -0.005555878 -0.006853691 -0.001647428 18 1 0.007413913 0.006447633 0.006790614 19 1 -0.000265630 0.008593778 0.003752619 ------------------------------------------------------------------- Cartesian Forces: Max 0.022623607 RMS 0.008935794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027787247 RMS 0.007331821 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.02D-02 DEPred=-3.54D-02 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 8.4853D-01 3.2914D+00 Trust test= 8.54D-01 RLast= 1.10D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00922 0.01262 0.01555 0.01680 Eigenvalues --- 0.01863 0.02065 0.02083 0.02102 0.02114 Eigenvalues --- 0.02118 0.02128 0.02142 0.02375 0.04901 Eigenvalues --- 0.09632 0.12008 0.13046 0.15682 0.15994 Eigenvalues --- 0.15997 0.15999 0.16000 0.16139 0.18603 Eigenvalues --- 0.21992 0.22534 0.23416 0.24489 0.25149 Eigenvalues --- 0.29291 0.31334 0.32269 0.32640 0.32854 Eigenvalues --- 0.33037 0.34870 0.34898 0.34994 0.35000 Eigenvalues --- 0.35577 0.35741 0.41519 0.42913 0.45658 Eigenvalues --- 0.46012 0.47837 0.49281 0.892051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.39562000D-02 EMin= 3.08015637D-03 Quartic linear search produced a step of -0.01912. Iteration 1 RMS(Cart)= 0.19890163 RMS(Int)= 0.03319943 Iteration 2 RMS(Cart)= 0.09600015 RMS(Int)= 0.00693191 Iteration 3 RMS(Cart)= 0.00580284 RMS(Int)= 0.00594431 Iteration 4 RMS(Cart)= 0.00025489 RMS(Int)= 0.00594417 Iteration 5 RMS(Cart)= 0.00001289 RMS(Int)= 0.00594417 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00594417 Iteration 1 RMS(Cart)= 0.00237408 RMS(Int)= 0.00039437 Iteration 2 RMS(Cart)= 0.00016071 RMS(Int)= 0.00040656 Iteration 3 RMS(Cart)= 0.00001082 RMS(Int)= 0.00040823 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00040835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59461 0.01866 0.00311 -0.00008 -0.00221 2.59239 R2 2.02997 0.00489 0.00074 0.00198 0.00271 2.03268 R3 3.85572 -0.01171 0.00000 0.00000 0.00000 3.85572 R4 2.03629 0.00671 0.00069 0.00694 0.00763 2.04392 R5 2.68259 0.02779 0.00009 0.04377 0.03833 2.72092 R6 2.71771 0.01176 -0.00110 0.03904 0.03713 2.75485 R7 2.59621 0.02090 0.00301 0.00149 0.00486 2.60107 R8 2.72021 0.01161 -0.00096 0.03628 0.03487 2.75509 R9 2.01502 0.00936 0.00097 0.00830 0.00927 2.02429 R10 4.53534 -0.01386 0.00000 0.00000 0.00000 4.53534 R11 2.00515 0.01109 0.00122 0.00987 0.01109 2.01624 R12 2.06255 -0.00073 -0.00006 -0.00072 -0.00077 2.06178 R13 2.59489 -0.00899 0.00061 -0.02514 -0.02395 2.57093 R14 2.59510 -0.00910 0.00063 -0.02620 -0.02477 2.57033 R15 2.05869 -0.00032 -0.00004 -0.00009 -0.00012 2.05857 R16 2.68864 0.01283 -0.00071 0.03261 0.03323 2.72186 R17 2.06246 -0.00050 -0.00006 -0.00020 -0.00026 2.06220 R18 2.05617 -0.00026 0.00001 -0.00062 -0.00062 2.05556 R19 2.74764 0.01398 0.00573 -0.05500 -0.04693 2.70071 R20 2.72648 -0.00513 0.00052 -0.01182 -0.01130 2.71518 A1 2.15351 -0.00371 -0.00233 0.00120 -0.00721 2.14629 A2 1.79356 -0.01238 0.00259 -0.09626 -0.11634 1.67722 A3 2.08877 0.00732 -0.00101 0.04858 0.04440 2.13317 A4 1.58338 0.00619 0.00434 -0.05068 -0.04796 1.53541 A5 2.01581 -0.00254 -0.00120 -0.00812 -0.01299 2.00282 A6 1.53273 0.00222 0.00224 -0.02444 -0.00078 1.53195 A7 2.14407 -0.00775 -0.00030 -0.03427 -0.04864 2.09544 A8 2.05225 0.01126 0.00018 0.04044 0.05118 2.10343 A9 2.08657 -0.00354 0.00013 -0.00692 -0.00392 2.08265 A10 2.12754 0.00446 0.00037 -0.00486 -0.01132 2.11622 A11 2.05639 -0.00466 0.00021 -0.01124 -0.01043 2.04597 A12 2.09895 0.00024 -0.00058 0.01622 0.02180 2.12075 A13 2.09915 0.00016 -0.00157 0.01157 0.00969 2.10884 A14 2.15426 -0.00213 -0.00263 0.01303 0.01009 2.16435 A15 1.94809 0.00124 -0.00140 0.01040 0.00867 1.95675 A16 2.08700 -0.00253 0.00010 -0.01182 -0.01060 2.07640 A17 2.11128 0.00032 -0.00013 0.00114 -0.00131 2.10997 A18 2.08442 0.00224 0.00004 0.01101 0.01218 2.09660 A19 2.11773 0.00089 -0.00016 0.00299 0.00130 2.11903 A20 2.07386 -0.00215 0.00026 -0.01207 -0.01124 2.06262 A21 2.09136 0.00123 -0.00009 0.00857 0.00922 2.10058 A22 2.10440 0.00365 -0.00007 0.00805 0.00814 2.11254 A23 2.09460 -0.00043 -0.00006 0.00384 0.00367 2.09827 A24 2.08419 -0.00322 0.00013 -0.01190 -0.01185 2.07233 A25 2.08845 0.00333 0.00006 0.00522 0.00519 2.09364 A26 2.10166 -0.00008 -0.00012 0.00622 0.00614 2.10780 A27 2.09305 -0.00325 0.00007 -0.01147 -0.01137 2.08168 A28 2.08546 0.01825 -0.00238 0.08967 0.08729 2.17275 A29 2.00811 0.01077 -0.00083 0.04633 0.01401 2.02212 D1 -0.71236 0.00870 -0.00793 0.28332 0.27340 -0.43896 D2 2.45548 0.00999 -0.00814 0.31681 0.30965 2.76513 D3 1.02393 0.00640 -0.00177 0.15268 0.13481 1.15874 D4 -2.09142 0.00770 -0.00197 0.18618 0.17106 -1.92036 D5 2.67901 0.00373 0.00209 0.08025 0.07169 2.75070 D6 -0.43634 0.00503 0.00189 0.11374 0.10795 -0.32840 D7 -1.25796 0.01051 0.00325 0.23012 0.23425 -1.02370 D8 0.91585 0.00629 0.00356 0.20051 0.20633 1.12218 D9 2.93152 0.00351 0.00302 0.19432 0.19564 3.12716 D10 0.00555 0.00396 0.00107 0.06238 0.05843 0.06398 D11 -3.10992 0.00277 -0.00014 0.05723 0.05581 -3.05411 D12 3.12040 0.00285 0.00128 0.02892 0.02341 -3.13937 D13 0.00493 0.00166 0.00007 0.02378 0.02080 0.02573 D14 -0.01820 -0.00144 0.00002 -0.02919 -0.03125 -0.04945 D15 -3.12592 -0.00252 -0.00044 -0.04081 -0.04219 3.11507 D16 -3.13445 -0.00012 -0.00018 0.00362 0.00545 -3.12900 D17 0.04101 -0.00120 -0.00063 -0.00801 -0.00549 0.03552 D18 -2.75270 -0.00542 -0.00137 -0.08791 -0.08730 -2.84001 D19 0.84798 -0.00380 0.00768 -0.18365 -0.17409 0.67389 D20 0.36214 -0.00427 -0.00014 -0.08305 -0.08507 0.27707 D21 -2.32036 -0.00265 0.00890 -0.17879 -0.17186 -2.49222 D22 -0.04144 -0.00111 0.00050 -0.02464 -0.02323 -0.06467 D23 3.12377 0.00020 0.00023 -0.00006 -0.00015 3.12362 D24 3.12583 -0.00235 -0.00067 -0.02938 -0.02534 3.10049 D25 0.00785 -0.00104 -0.00094 -0.00479 -0.00226 0.00560 D26 -0.05068 -0.00006 0.00063 -0.00842 -0.00893 -0.05961 D27 3.09890 0.00017 0.00053 -0.00445 -0.00482 3.09409 D28 3.12473 -0.00105 0.00017 -0.01959 -0.01956 3.10517 D29 -0.00887 -0.00082 0.00008 -0.01562 -0.01544 -0.02431 D30 0.03288 0.00023 -0.00052 0.00948 0.01017 0.04305 D31 -3.10765 0.00090 -0.00049 0.01970 0.01910 -3.08854 D32 -3.13256 -0.00114 -0.00025 -0.01562 -0.01368 3.13694 D33 0.01009 -0.00047 -0.00021 -0.00540 -0.00475 0.00535 D34 0.01389 0.00055 -0.00006 0.00779 0.00683 0.02072 D35 -3.13565 0.00033 0.00004 0.00392 0.00286 -3.13280 D36 -3.12876 -0.00011 -0.00009 -0.00236 -0.00197 -3.13073 D37 0.00488 -0.00033 0.00001 -0.00623 -0.00594 -0.00106 D38 -1.49500 0.00731 0.00110 0.14102 0.14212 -1.35289 Item Value Threshold Converged? Maximum Force 0.027896 0.000450 NO RMS Force 0.007151 0.000300 NO Maximum Displacement 1.208526 0.001800 NO RMS Displacement 0.284822 0.001200 NO Predicted change in Energy=-1.764896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091954 1.597179 0.935704 2 6 0 -0.948183 0.758085 0.625914 3 6 0 -0.737699 -0.665606 0.581632 4 6 0 0.476991 -1.218656 0.918097 5 1 0 -2.402158 2.379115 0.287584 6 1 0 0.941618 1.286273 1.517453 7 6 0 -2.252635 1.298634 0.263430 8 6 0 -1.854049 -1.491389 0.137334 9 1 0 0.722454 -2.220851 0.630285 10 6 0 -3.067591 -0.948125 -0.149393 11 6 0 -3.280785 0.474409 -0.074898 12 1 0 -1.706387 -2.569240 0.081586 13 1 0 -3.903577 -1.589803 -0.432674 14 1 0 -4.265239 0.877301 -0.302356 15 16 0 1.560467 -0.155366 -0.940799 16 8 0 1.189259 1.210105 -0.740348 17 8 0 2.625284 -0.820068 -0.241682 18 1 0 1.091538 -0.868198 1.716778 19 1 0 0.097460 2.639634 0.647426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371836 0.000000 3 C 2.435957 1.439847 0.000000 4 C 2.842092 2.454383 1.376425 0.000000 5 H 2.692968 2.203690 3.482415 4.650914 0.000000 6 H 1.075650 2.155265 2.739653 2.617207 3.726622 7 C 2.457271 1.457801 2.500904 3.770437 1.091045 8 C 3.736787 2.473750 1.457928 2.473403 3.912007 9 H 3.881774 3.415422 2.133823 1.071207 5.571385 10 C 4.199849 2.829160 2.458172 3.711709 3.421151 11 C 3.695578 2.452069 2.863207 4.239503 2.128681 12 H 4.617640 3.455757 2.193678 2.700180 5.001275 13 H 5.290896 3.920145 3.450469 4.599099 4.304107 14 H 4.586518 3.446558 3.950384 5.326471 2.464659 15 S 2.957906 3.095530 2.803517 2.400000 4.861575 16 O 2.040357 2.576752 2.996513 3.025995 3.914269 17 O 3.694195 4.001618 3.465740 2.473686 5.982479 18 H 2.772603 2.827585 2.162338 1.066948 4.979311 19 H 1.081595 2.152686 3.409755 3.886349 2.538788 6 7 8 9 10 6 H 0.000000 7 C 3.431614 0.000000 8 C 4.175630 2.821170 0.000000 9 H 3.624227 4.623041 2.722771 0.000000 10 C 4.883100 2.425387 1.360159 4.073349 0.000000 11 C 4.585127 1.360480 2.438233 4.877256 1.440349 12 H 4.892711 3.910486 1.089346 2.514301 2.129376 13 H 5.962442 3.399005 2.129591 4.788346 1.091270 14 H 5.530852 2.132653 3.408498 5.945204 2.188593 15 S 2.916213 4.254883 3.821812 2.727050 4.761692 16 O 2.272618 3.586369 4.162946 3.723977 4.809154 17 O 3.219621 5.342109 4.545190 2.518588 5.695063 18 H 2.168860 4.241565 3.399925 1.773798 4.559313 19 H 1.816903 2.732889 4.597166 4.900534 4.850204 11 12 13 14 15 11 C 0.000000 12 H 3.430309 0.000000 13 H 2.185599 2.459960 0.000000 14 H 1.087754 4.309731 2.496875 0.000000 15 S 4.958238 4.188603 5.671999 5.950870 0.000000 16 O 4.578796 4.831541 5.819890 5.482166 1.429156 17 O 6.048565 4.682678 6.576852 7.096763 1.436812 18 H 4.912219 3.660024 5.485620 5.984875 2.791189 19 H 4.077069 5.541336 5.921406 4.800109 3.531979 16 17 18 19 16 O 0.000000 17 O 2.536224 0.000000 18 H 3.219683 2.488023 0.000000 19 H 2.271893 4.376065 3.799551 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199691 1.636207 0.919364 2 6 0 -0.771989 0.755888 0.515867 3 6 0 -0.514475 -0.660627 0.534120 4 6 0 0.669947 -1.164853 1.021404 5 1 0 -2.226380 2.319180 -0.029215 6 1 0 0.986159 1.367433 1.602189 7 6 0 -2.042176 1.244024 -0.007137 8 6 0 -1.546819 -1.533312 -0.011994 9 1 0 0.977247 -2.164708 0.790448 10 6 0 -2.735503 -1.037670 -0.449486 11 6 0 -2.999137 0.378299 -0.438011 12 1 0 -1.360920 -2.606637 -0.021576 13 1 0 -3.513536 -1.713304 -0.808727 14 1 0 -3.962861 0.742711 -0.786793 15 16 0 1.926407 -0.109436 -0.729997 16 8 0 1.493179 1.247167 -0.609882 17 8 0 2.923851 -0.721805 0.103392 18 1 0 1.177912 -0.775623 1.875130 19 1 0 0.206394 2.671289 0.605666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132189 0.7351921 0.6256023 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8516075964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.007947 -0.008705 -0.013679 Ang= 2.07 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) = 0.136676887532E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000649789 0.004572593 -0.008500817 2 6 -0.007859919 0.017264901 0.007803460 3 6 0.000128045 -0.014244628 0.011002507 4 6 -0.026660266 -0.003283149 -0.008338417 5 1 0.002911026 -0.000685951 0.001256309 6 1 0.004727515 0.000154064 0.001887200 7 6 -0.004050849 -0.004676878 -0.004196111 8 6 -0.004018035 0.000315955 -0.006761229 9 1 0.000686597 -0.008912215 0.003663598 10 6 0.003982686 -0.006842155 0.001157039 11 6 0.003609727 0.007292788 -0.000189586 12 1 0.001766862 0.000603046 0.000503443 13 1 -0.000703983 0.001670176 -0.000012597 14 1 -0.000490716 -0.001827977 -0.000252659 15 16 0.014488421 -0.026415233 0.010497972 16 8 -0.006812605 0.021313122 -0.000448238 17 8 0.013000601 0.001742887 -0.013805579 18 1 0.009373309 0.007934974 -0.001766824 19 1 -0.003428628 0.004023678 0.006500529 ------------------------------------------------------------------- Cartesian Forces: Max 0.026660266 RMS 0.008505425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041828301 RMS 0.009611587 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 4.97D-04 DEPred=-1.76D-02 R=-2.82D-02 Trust test=-2.82D-02 RLast= 7.21D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50031. Iteration 1 RMS(Cart)= 0.14308141 RMS(Int)= 0.00965090 Iteration 2 RMS(Cart)= 0.01380606 RMS(Int)= 0.00148614 Iteration 3 RMS(Cart)= 0.00012764 RMS(Int)= 0.00148253 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00148253 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148253 Iteration 1 RMS(Cart)= 0.00056454 RMS(Int)= 0.00008497 Iteration 2 RMS(Cart)= 0.00003314 RMS(Int)= 0.00008729 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00008756 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59239 0.01134 0.00111 0.00000 0.00275 2.59514 R2 2.03268 0.00471 -0.00136 0.00000 -0.00136 2.03133 R3 3.85572 0.00168 0.00000 0.00000 0.00000 3.85572 R4 2.04392 0.00213 -0.00382 0.00000 -0.00382 2.04010 R5 2.72092 0.01209 -0.01918 0.00000 -0.01773 2.70319 R6 2.75485 -0.00067 -0.01858 0.00000 -0.01830 2.73655 R7 2.60107 -0.01400 -0.00243 0.00000 -0.00295 2.59812 R8 2.75509 0.00073 -0.01745 0.00000 -0.01731 2.73778 R9 2.02429 0.00751 -0.00464 0.00000 -0.00464 2.01965 R10 4.53534 0.01655 0.00000 0.00000 0.00000 4.53534 R11 2.01624 0.00668 -0.00555 0.00000 -0.00555 2.01069 R12 2.06178 -0.00105 0.00039 0.00000 0.00039 2.06216 R13 2.57093 -0.00286 0.01198 0.00000 0.01182 2.58275 R14 2.57033 -0.00547 0.01239 0.00000 0.01211 2.58244 R15 2.05857 -0.00038 0.00006 0.00000 0.00006 2.05863 R16 2.72186 0.00234 -0.01662 0.00000 -0.01706 2.70480 R17 2.06220 -0.00044 0.00013 0.00000 0.00013 2.06233 R18 2.05556 -0.00018 0.00031 0.00000 0.00031 2.05587 R19 2.70071 0.03444 0.02348 0.00000 0.02297 2.72368 R20 2.71518 0.00211 0.00565 0.00000 0.00565 2.72083 A1 2.14629 0.01530 0.00361 0.00000 0.00586 2.15215 A2 1.67722 0.00916 0.05820 0.00000 0.06423 1.74145 A3 2.13317 -0.01451 -0.02221 0.00000 -0.02174 2.11143 A4 1.53541 -0.01488 0.02400 0.00000 0.02391 1.55932 A5 2.00282 -0.00108 0.00650 0.00000 0.00771 2.01053 A6 1.53195 0.01152 0.00039 0.00000 -0.00471 1.52724 A7 2.09544 0.01906 0.02433 0.00000 0.02870 2.12414 A8 2.10343 -0.01019 -0.02561 0.00000 -0.02883 2.07460 A9 2.08265 -0.00896 0.00196 0.00000 0.00098 2.08364 A10 2.11622 0.00043 0.00566 0.00000 0.00763 2.12385 A11 2.04597 0.00375 0.00522 0.00000 0.00514 2.05111 A12 2.12075 -0.00432 -0.01091 0.00000 -0.01278 2.10797 A13 2.10884 0.00163 -0.00485 0.00000 -0.00460 2.10425 A14 2.16435 0.00096 -0.00505 0.00000 -0.00480 2.15955 A15 1.95675 -0.00135 -0.00434 0.00000 -0.00406 1.95269 A16 2.07640 -0.00539 0.00530 0.00000 0.00494 2.08133 A17 2.10997 0.00453 0.00066 0.00000 0.00141 2.11138 A18 2.09660 0.00083 -0.00609 0.00000 -0.00646 2.09013 A19 2.11903 0.00006 -0.00065 0.00000 -0.00019 2.11884 A20 2.06262 -0.00207 0.00562 0.00000 0.00543 2.06805 A21 2.10058 0.00209 -0.00461 0.00000 -0.00483 2.09575 A22 2.11254 -0.00118 -0.00407 0.00000 -0.00418 2.10836 A23 2.09827 0.00240 -0.00184 0.00000 -0.00178 2.09649 A24 2.07233 -0.00121 0.00593 0.00000 0.00599 2.07832 A25 2.09364 0.00182 -0.00260 0.00000 -0.00258 2.09106 A26 2.10780 0.00105 -0.00307 0.00000 -0.00308 2.10472 A27 2.08168 -0.00286 0.00569 0.00000 0.00568 2.08737 A28 2.17275 0.00808 -0.04367 0.00000 -0.04367 2.12908 A29 2.02212 0.01180 -0.00701 0.00000 0.00010 2.02222 D1 -0.43896 -0.00731 -0.13678 0.00000 -0.13668 -0.57564 D2 2.76513 -0.00527 -0.15492 0.00000 -0.15542 2.60971 D3 1.15874 -0.01727 -0.06745 0.00000 -0.06411 1.09463 D4 -1.92036 -0.01523 -0.08558 0.00000 -0.08285 -2.00321 D5 2.75070 0.00047 -0.03587 0.00000 -0.03333 2.71737 D6 -0.32840 0.00250 -0.05401 0.00000 -0.05207 -0.38047 D7 -1.02370 -0.02835 -0.11720 0.00000 -0.11796 -1.14167 D8 1.12218 -0.01426 -0.10323 0.00000 -0.10432 1.01787 D9 3.12716 -0.01513 -0.09788 0.00000 -0.09773 3.02943 D10 0.06398 -0.00798 -0.02923 0.00000 -0.02811 0.03587 D11 -3.05411 -0.00158 -0.02792 0.00000 -0.02756 -3.08167 D12 -3.13937 -0.01005 -0.01171 0.00000 -0.01033 3.13348 D13 0.02573 -0.00365 -0.01041 0.00000 -0.00978 0.01595 D14 -0.04945 0.00026 0.01563 0.00000 0.01615 -0.03330 D15 3.11507 0.00211 0.02111 0.00000 0.02141 3.13648 D16 -3.12900 0.00128 -0.00273 0.00000 -0.00317 -3.13217 D17 0.03552 0.00313 0.00275 0.00000 0.00209 0.03761 D18 -2.84001 -0.00166 0.04368 0.00000 0.04323 -2.79677 D19 0.67389 -0.00559 0.08710 0.00000 0.08674 0.76063 D20 0.27707 -0.00822 0.04256 0.00000 0.04292 0.31999 D21 -2.49222 -0.01216 0.08599 0.00000 0.08643 -2.40580 D22 -0.06467 0.00151 0.01162 0.00000 0.01145 -0.05322 D23 3.12362 -0.00075 0.00008 0.00000 0.00015 3.12377 D24 3.10049 0.00786 0.01268 0.00000 0.01171 3.11220 D25 0.00560 0.00560 0.00113 0.00000 0.00041 0.00600 D26 -0.05961 -0.00044 0.00447 0.00000 0.00472 -0.05489 D27 3.09409 -0.00121 0.00241 0.00000 0.00259 3.09668 D28 3.10517 0.00151 0.00978 0.00000 0.00985 3.11503 D29 -0.02431 0.00074 0.00773 0.00000 0.00772 -0.01659 D30 0.04305 0.00121 -0.00509 0.00000 -0.00536 0.03769 D31 -3.08854 -0.00072 -0.00956 0.00000 -0.00955 -3.09809 D32 3.13694 0.00341 0.00685 0.00000 0.00639 -3.13985 D33 0.00535 0.00148 0.00238 0.00000 0.00220 0.00755 D34 0.02072 -0.00196 -0.00342 0.00000 -0.00324 0.01748 D35 -3.13280 -0.00117 -0.00143 0.00000 -0.00119 -3.13399 D36 -3.13073 -0.00004 0.00098 0.00000 0.00087 -3.12986 D37 -0.00106 0.00075 0.00297 0.00000 0.00292 0.00186 D38 -1.35289 -0.04183 -0.07110 0.00000 -0.07110 -1.42399 Item Value Threshold Converged? Maximum Force 0.041828 0.000450 NO RMS Force 0.009549 0.000300 NO Maximum Displacement 0.700562 0.001800 NO RMS Displacement 0.149673 0.001200 NO Predicted change in Energy=-6.599858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079525 1.579957 0.848063 2 6 0 -0.961964 0.728371 0.572334 3 6 0 -0.782237 -0.690139 0.530349 4 6 0 0.432518 -1.272638 0.804800 5 1 0 -2.393416 2.372329 0.288446 6 1 0 0.887530 1.329025 1.511115 7 6 0 -2.260994 1.289410 0.264428 8 6 0 -1.924572 -1.498858 0.156218 9 1 0 0.645104 -2.267039 0.475848 10 6 0 -3.146269 -0.936547 -0.086209 11 6 0 -3.325841 0.482022 -0.022256 12 1 0 -1.800807 -2.579862 0.102752 13 1 0 -4.002291 -1.569228 -0.326965 14 1 0 -4.308647 0.908310 -0.211817 15 16 0 1.834010 -0.160430 -0.794829 16 8 0 1.290168 1.173342 -0.743183 17 8 0 2.996005 -0.540283 -0.034230 18 1 0 1.058733 -0.980195 1.613782 19 1 0 0.062164 2.605885 0.512427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373289 0.000000 3 C 2.448859 1.430468 0.000000 4 C 2.874678 2.450033 1.374866 0.000000 5 H 2.656400 2.198237 3.468881 4.640939 0.000000 6 H 1.074932 2.159333 2.797686 2.733965 3.653493 7 C 2.429624 1.448120 2.485167 3.756475 1.091250 8 C 3.738202 2.461772 1.448769 2.455139 3.901716 9 H 3.906124 3.400656 2.127647 1.068754 5.549006 10 C 4.196594 2.824327 2.455506 3.703319 3.414061 11 C 3.682313 2.449927 2.854690 4.229435 2.130543 12 H 4.625498 3.445080 2.188921 2.681314 4.990979 13 H 5.287653 3.915519 3.446235 4.586544 4.301521 14 H 4.564045 3.442029 3.942261 5.316831 2.462057 15 S 2.967534 3.236753 2.980174 2.400000 5.045740 16 O 2.040357 2.645880 3.064198 3.019045 4.008819 17 O 3.712104 4.200348 3.823129 2.794956 6.134598 18 H 2.845972 2.843770 2.155720 1.064011 4.991320 19 H 1.079575 2.139506 3.402516 3.907120 2.476811 6 7 8 9 10 6 H 0.000000 7 C 3.386592 0.000000 8 C 4.211957 2.810574 0.000000 9 H 3.749963 4.597655 2.701018 0.000000 10 C 4.894466 2.421062 1.366568 4.057170 0.000000 11 C 4.563018 1.366734 2.432960 4.855290 1.431319 12 H 4.948741 3.899894 1.089379 2.493900 2.132243 13 H 5.974006 3.399069 2.134322 4.767570 1.091339 14 H 5.490515 2.136570 3.407891 5.924135 2.184124 15 S 2.903735 4.471367 4.101563 2.732384 5.089959 16 O 2.295259 3.693170 4.275995 3.706530 4.956332 17 O 3.213731 5.574317 5.016694 2.961182 6.155263 18 H 2.317833 4.241751 3.360597 1.766904 4.535848 19 H 1.819060 2.681730 4.574158 4.907805 4.816766 11 12 13 14 15 11 C 0.000000 12 H 3.422936 0.000000 13 H 2.181298 2.460197 0.000000 14 H 1.087917 4.307617 2.499062 0.000000 15 S 5.256774 4.457712 6.022127 6.262136 0.000000 16 O 4.722838 4.935207 5.975370 5.630216 1.441311 17 O 6.403982 5.214216 7.079588 7.449020 1.439803 18 H 4.902977 3.608201 5.452286 5.975620 2.659789 19 H 4.034261 5.525439 5.886930 4.744501 3.535655 16 17 18 19 16 O 0.000000 17 O 2.519723 0.000000 18 H 3.201026 2.581179 0.000000 19 H 2.266436 4.336431 3.881508 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194456 1.573696 0.836509 2 6 0 -0.812731 0.719735 0.459354 3 6 0 -0.624991 -0.698075 0.430951 4 6 0 0.559639 -1.277642 0.819553 5 1 0 -2.215736 2.360108 0.043420 6 1 0 0.935668 1.323229 1.573631 7 6 0 -2.077948 1.277684 0.029272 8 6 0 -1.723221 -1.509179 -0.053746 9 1 0 0.806295 -2.270359 0.509861 10 6 0 -2.917777 -0.949918 -0.411199 11 6 0 -3.107480 0.467882 -0.360915 12 1 0 -1.591218 -2.589623 -0.098034 13 1 0 -3.744473 -1.584509 -0.735067 14 1 0 -4.068890 0.891699 -0.643107 15 16 0 2.104948 -0.156158 -0.634508 16 8 0 1.554144 1.175753 -0.631806 17 8 0 3.189539 -0.534746 0.233458 18 1 0 1.104006 -0.985754 1.685916 19 1 0 0.206037 2.600596 0.503607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1846387 0.6669034 0.5705071 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6425900493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.001144 -0.002887 -0.006280 Ang= -0.80 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.009054 0.005893 0.007331 Ang= -1.50 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) = 0.704985304401E-02 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009329557 0.005457271 -0.009441248 2 6 -0.008510202 0.013587378 0.005720870 3 6 -0.001909650 -0.010675557 0.007864590 4 6 0.002190253 0.000041141 -0.015202467 5 1 0.002628014 -0.000543810 0.000751709 6 1 0.006162201 -0.001491902 -0.000106042 7 6 -0.012506742 -0.004639424 -0.007564496 8 6 -0.011089428 -0.000322161 -0.009181902 9 1 -0.000291165 -0.009866586 0.003060221 10 6 0.007081667 -0.011022856 0.001012901 11 6 0.005296736 0.012043083 0.000673094 12 1 0.001656238 0.000475213 0.000628717 13 1 -0.000637568 0.001475717 0.000201539 14 1 -0.000509124 -0.001654524 -0.000018254 15 16 0.008514096 -0.022903733 0.014187187 16 8 -0.016179596 0.018016834 0.006154155 17 8 0.002149888 -0.001710718 -0.006285736 18 1 0.008609138 0.007325633 0.002324501 19 1 -0.001984312 0.006409001 0.005220660 ------------------------------------------------------------------- Cartesian Forces: Max 0.022903733 RMS 0.007879314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025387464 RMS 0.005416301 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00776 0.01317 0.01558 0.01768 Eigenvalues --- 0.01950 0.02069 0.02092 0.02099 0.02107 Eigenvalues --- 0.02118 0.02127 0.02150 0.04305 0.06313 Eigenvalues --- 0.11227 0.11953 0.15448 0.15751 0.15992 Eigenvalues --- 0.15998 0.16000 0.16039 0.17007 0.18698 Eigenvalues --- 0.20929 0.21991 0.22617 0.23717 0.24769 Eigenvalues --- 0.26235 0.31197 0.32172 0.32646 0.32886 Eigenvalues --- 0.32969 0.34118 0.34878 0.34899 0.34995 Eigenvalues --- 0.35006 0.38852 0.39741 0.41553 0.43722 Eigenvalues --- 0.45686 0.46154 0.48381 0.891021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.15816871D-02 EMin= 5.32267577D-03 Quartic linear search produced a step of 0.00329. Iteration 1 RMS(Cart)= 0.11879982 RMS(Int)= 0.01320136 Iteration 2 RMS(Cart)= 0.01533175 RMS(Int)= 0.00079089 Iteration 3 RMS(Cart)= 0.00024397 RMS(Int)= 0.00077745 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00077745 Iteration 1 RMS(Cart)= 0.00024703 RMS(Int)= 0.00003629 Iteration 2 RMS(Cart)= 0.00001418 RMS(Int)= 0.00003726 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00003737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59514 0.01401 0.00000 0.09539 0.09474 2.68987 R2 2.03133 0.00491 0.00000 0.02847 0.02847 2.05980 R3 3.85572 -0.00818 0.00000 0.00000 0.00000 3.85572 R4 2.04010 0.00450 0.00001 0.03326 0.03328 2.07338 R5 2.70319 0.01824 0.00007 0.10313 0.10265 2.80584 R6 2.73655 0.00481 0.00006 0.03382 0.03382 2.77037 R7 2.59812 0.00724 0.00001 0.09147 0.09163 2.68975 R8 2.73778 0.00556 0.00006 0.03666 0.03667 2.77445 R9 2.01965 0.00818 0.00002 0.05175 0.05177 2.07142 R10 4.53534 -0.00613 0.00000 0.00000 0.00000 4.53534 R11 2.01069 0.00885 0.00002 0.06011 0.06013 2.07082 R12 2.06216 -0.00084 0.00000 -0.00439 -0.00439 2.05777 R13 2.58275 -0.00579 -0.00004 -0.03108 -0.03108 2.55167 R14 2.58244 -0.00668 -0.00004 -0.03219 -0.03215 2.55029 R15 2.05863 -0.00031 0.00000 -0.00187 -0.00187 2.05676 R16 2.70480 0.00735 0.00005 0.03959 0.03976 2.74456 R17 2.06233 -0.00040 0.00000 -0.00260 -0.00260 2.05973 R18 2.05587 -0.00019 0.00000 -0.00126 -0.00126 2.05461 R19 2.72368 0.02539 -0.00008 0.10843 0.10855 2.83223 R20 2.72083 -0.00113 -0.00002 -0.00694 -0.00696 2.71387 A1 2.15215 0.00350 0.00000 -0.01269 -0.01392 2.13824 A2 1.74145 -0.00382 -0.00017 -0.09134 -0.09377 1.64768 A3 2.11143 -0.00205 0.00007 0.04631 0.04778 2.15921 A4 1.55932 -0.00379 -0.00008 -0.00076 -0.00190 1.55742 A5 2.01053 -0.00152 -0.00002 -0.03030 -0.03076 1.97977 A6 1.52724 0.00831 -0.00002 0.07349 0.07695 1.60419 A7 2.12414 0.00269 -0.00007 -0.03630 -0.03834 2.08579 A8 2.07460 0.00224 0.00007 0.05356 0.05470 2.12929 A9 2.08364 -0.00499 -0.00001 -0.01851 -0.01812 2.06552 A10 2.12385 0.00235 -0.00001 0.02244 0.02139 2.14524 A11 2.05111 -0.00091 -0.00002 -0.01383 -0.01378 2.03733 A12 2.10797 -0.00150 0.00003 -0.00923 -0.00859 2.09938 A13 2.10425 0.00064 0.00002 0.00874 0.00873 2.11298 A14 2.15955 -0.00011 0.00002 -0.00753 -0.00754 2.15201 A15 1.95269 -0.00025 0.00002 0.00350 0.00349 1.95618 A16 2.08133 -0.00368 -0.00002 -0.02901 -0.02893 2.05240 A17 2.11138 0.00187 0.00000 0.00524 0.00501 2.11639 A18 2.09013 0.00179 0.00002 0.02391 0.02405 2.11418 A19 2.11884 0.00045 0.00000 0.00364 0.00344 2.12229 A20 2.06805 -0.00211 -0.00002 -0.02011 -0.02004 2.04801 A21 2.09575 0.00168 0.00001 0.01626 0.01635 2.11211 A22 2.10836 0.00127 0.00001 0.01041 0.01041 2.11876 A23 2.09649 0.00097 0.00001 0.01001 0.01003 2.10652 A24 2.07832 -0.00223 -0.00002 -0.02042 -0.02043 2.05789 A25 2.09106 0.00229 0.00001 0.01264 0.01258 2.10363 A26 2.10472 0.00061 0.00001 0.01067 0.01072 2.11544 A27 2.08737 -0.00290 -0.00002 -0.02328 -0.02326 2.06410 A28 2.12908 0.01033 0.00014 0.10074 0.10088 2.22996 A29 2.02222 0.00567 0.00005 0.01828 0.01518 2.03740 D1 -0.57564 0.00075 0.00045 0.11000 0.10973 -0.46591 D2 2.60971 0.00226 0.00051 0.14403 0.14445 2.75416 D3 1.09463 -0.00562 0.00023 0.04415 0.04346 1.13809 D4 -2.00321 -0.00411 0.00029 0.07819 0.07818 -1.92503 D5 2.71737 0.00147 0.00013 0.08488 0.08331 2.80067 D6 -0.38047 0.00298 0.00018 0.11892 0.11803 -0.26244 D7 -1.14167 -0.00574 0.00038 -0.12535 -0.12609 -1.26776 D8 1.01787 -0.00331 0.00034 -0.14769 -0.14667 0.87120 D9 3.02943 -0.00491 0.00032 -0.18044 -0.17866 2.85076 D10 0.03587 -0.00272 0.00010 0.00627 0.00492 0.04079 D11 -3.08167 0.00009 0.00009 0.03532 0.03437 -3.04730 D12 3.13348 -0.00406 0.00004 -0.02618 -0.02672 3.10676 D13 0.01595 -0.00124 0.00004 0.00287 0.00274 0.01868 D14 -0.03330 -0.00059 -0.00005 -0.02621 -0.02715 -0.06045 D15 3.13648 -0.00011 -0.00007 -0.03239 -0.03331 3.10317 D16 -3.13217 0.00068 0.00001 0.00753 0.00773 -3.12444 D17 0.03761 0.00117 -0.00001 0.00136 0.00157 0.03918 D18 -2.79677 -0.00399 -0.00014 -0.18548 -0.18537 -2.98214 D19 0.76063 -0.00479 -0.00029 -0.20044 -0.20049 0.56014 D20 0.31999 -0.00689 -0.00014 -0.21551 -0.21589 0.10410 D21 -2.40580 -0.00768 -0.00028 -0.23047 -0.23100 -2.63680 D22 -0.05322 0.00035 -0.00004 -0.00933 -0.00936 -0.06258 D23 3.12377 -0.00026 0.00000 -0.00266 -0.00267 3.12110 D24 3.11220 0.00308 -0.00004 0.01898 0.01883 3.13103 D25 0.00600 0.00247 -0.00001 0.02565 0.02552 0.03153 D26 -0.05489 -0.00028 -0.00001 -0.00035 -0.00061 -0.05550 D27 3.09668 -0.00056 -0.00001 -0.00492 -0.00504 3.09164 D28 3.11503 0.00029 -0.00003 -0.00571 -0.00614 3.10889 D29 -0.01659 0.00001 -0.00003 -0.01027 -0.01056 -0.02715 D30 0.03769 0.00076 0.00002 0.01207 0.01221 0.04991 D31 -3.09809 0.00005 0.00003 0.01009 0.01013 -3.08796 D32 -3.13985 0.00130 -0.00002 0.00457 0.00454 -3.13531 D33 0.00755 0.00059 -0.00001 0.00259 0.00246 0.01001 D34 0.01748 -0.00075 0.00001 -0.00648 -0.00648 0.01100 D35 -3.13399 -0.00045 0.00001 -0.00176 -0.00199 -3.13598 D36 -3.12986 -0.00004 0.00000 -0.00441 -0.00436 -3.13422 D37 0.00186 0.00026 -0.00001 0.00030 0.00013 0.00199 D38 -1.42399 -0.01292 0.00023 -0.18554 -0.18531 -1.60930 Item Value Threshold Converged? Maximum Force 0.025389 0.000450 NO RMS Force 0.005366 0.000300 NO Maximum Displacement 0.662438 0.001800 NO RMS Displacement 0.121876 0.001200 NO Predicted change in Energy=-1.556517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099047 1.632666 0.933887 2 6 0 -0.998563 0.780332 0.625821 3 6 0 -0.794126 -0.689768 0.585809 4 6 0 0.452142 -1.305891 0.891021 5 1 0 -2.443901 2.391674 0.267456 6 1 0 0.945073 1.303498 1.537196 7 6 0 -2.312384 1.310869 0.249519 8 6 0 -1.933485 -1.503132 0.143274 9 1 0 0.613837 -2.374915 0.710518 10 6 0 -3.130261 -0.948175 -0.141403 11 6 0 -3.331066 0.489022 -0.082346 12 1 0 -1.788370 -2.580558 0.091418 13 1 0 -3.980033 -1.570980 -0.420721 14 1 0 -4.317728 0.881083 -0.316655 15 16 0 1.768631 -0.210987 -0.790657 16 8 0 1.147608 1.152419 -0.749247 17 8 0 3.094041 -0.586468 -0.384777 18 1 0 1.161586 -0.899382 1.620599 19 1 0 0.126672 2.702126 0.690360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423420 0.000000 3 C 2.512492 1.484786 0.000000 4 C 2.960005 2.554839 1.423357 0.000000 5 H 2.736204 2.194049 3.509757 4.737920 0.000000 6 H 1.089998 2.209532 2.811238 2.733027 3.779090 7 C 2.527235 1.466015 2.533919 3.860254 1.088925 8 C 3.819618 2.514187 1.468175 2.507836 3.930071 9 H 4.046679 3.544375 2.199462 1.096147 5.680356 10 C 4.271466 2.849650 2.460313 3.745326 3.434071 11 C 3.755838 2.454981 2.876116 4.299048 2.128263 12 H 4.692905 3.493561 2.192723 2.698895 5.018347 13 H 5.360709 3.938665 3.455379 4.629807 4.305335 14 H 4.651520 3.451850 3.962044 5.384515 2.476751 15 S 3.026651 3.262896 2.948155 2.400000 5.063485 16 O 2.040357 2.575910 2.991046 3.036024 3.932986 17 O 3.953911 4.431575 4.008809 3.020738 6.321672 18 H 2.830517 2.911574 2.222507 1.095831 5.065726 19 H 1.097184 2.227916 3.516211 4.026213 2.623562 6 7 8 9 10 6 H 0.000000 7 C 3.502742 0.000000 8 C 4.255148 2.841382 0.000000 9 H 3.784684 4.728667 2.751476 0.000000 10 C 4.949351 2.434136 1.349553 4.096295 0.000000 11 C 4.644529 1.350288 2.443934 4.938930 1.452359 12 H 4.964663 3.929732 1.088391 2.489212 2.125924 13 H 6.029323 3.396369 2.123924 4.798922 1.089962 14 H 5.595738 2.127598 3.403033 5.998079 2.187916 15 S 2.896690 4.478024 4.030823 2.875702 4.996411 16 O 2.300363 3.604745 4.164334 3.854596 4.804387 17 O 3.447320 5.764690 5.137618 3.248018 6.239551 18 H 2.215064 4.339762 3.482307 1.818097 4.639718 19 H 1.828407 2.842346 4.714631 5.100400 4.962272 11 12 13 14 15 11 C 0.000000 12 H 3.439829 0.000000 13 H 2.186153 2.466763 0.000000 14 H 1.087252 4.306639 2.477394 0.000000 15 S 5.196020 4.364079 5.918917 6.201699 0.000000 16 O 4.576393 4.823049 5.815284 5.489140 1.498753 17 O 6.521513 5.295384 7.142343 7.555969 1.436118 18 H 5.001160 3.723841 5.572636 6.078313 2.580029 19 H 4.177422 5.650917 6.029839 4.907441 3.657276 16 17 18 19 16 O 0.000000 17 O 2.635369 0.000000 18 H 3.134686 2.802469 0.000000 19 H 2.348696 4.558075 3.860990 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174438 1.669871 0.893543 2 6 0 -0.861599 0.778832 0.495041 3 6 0 -0.617232 -0.685464 0.521698 4 6 0 0.603669 -1.257637 0.977728 5 1 0 -2.299528 2.338392 -0.065302 6 1 0 0.958078 1.381295 1.594062 7 6 0 -2.139783 1.261638 -0.036319 8 6 0 -1.681161 -1.542415 -0.016101 9 1 0 0.810728 -2.326211 0.848057 10 6 0 -2.853570 -1.029404 -0.444552 11 6 0 -3.095565 0.402637 -0.450897 12 1 0 -1.504312 -2.616336 -0.019462 13 1 0 -3.652178 -1.683319 -0.794750 14 1 0 -4.060539 0.760177 -0.801763 15 16 0 2.066799 -0.172419 -0.584819 16 8 0 1.410955 1.173559 -0.651694 17 8 0 3.349405 -0.499154 -0.027505 18 1 0 1.219442 -0.811503 1.766800 19 1 0 0.201470 2.732630 0.622203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0732778 0.6598408 0.5651334 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5356022155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.014444 -0.002985 -0.009481 Ang= 2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750122377320E-02 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023987839 -0.024023914 -0.023910441 2 6 0.028514737 0.001053412 0.010485500 3 6 0.025525313 0.002898655 0.012374263 4 6 -0.027254818 0.024207282 -0.015899261 5 1 0.001600849 0.000476958 0.000680186 6 1 -0.004265149 0.000318786 -0.003460947 7 6 0.020439220 -0.001812037 0.004306681 8 6 0.017011825 0.004269403 0.004164463 9 1 -0.003134765 0.009804381 0.001911565 10 6 -0.007005192 0.008073685 -0.001152064 11 6 -0.003569482 -0.009143062 -0.002257203 12 1 0.001367305 -0.000144952 0.000241597 13 1 -0.001139479 0.000936689 -0.000582394 14 1 -0.000749978 -0.001072698 -0.000615183 15 16 -0.012710900 0.014522190 0.002268888 16 8 0.009465380 -0.023923831 0.013826214 17 8 -0.006783431 0.003215580 0.000151863 18 1 -0.007189329 -0.001582935 -0.006734362 19 1 -0.006134267 -0.008073590 0.004200632 ------------------------------------------------------------------- Cartesian Forces: Max 0.028514737 RMS 0.011608718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.053048002 RMS 0.010307716 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 DE= 4.51D-04 DEPred=-1.56D-02 R=-2.90D-02 Trust test=-2.90D-02 RLast= 6.61D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52183. Iteration 1 RMS(Cart)= 0.06354302 RMS(Int)= 0.00324370 Iteration 2 RMS(Cart)= 0.00400978 RMS(Int)= 0.00019596 Iteration 3 RMS(Cart)= 0.00002470 RMS(Int)= 0.00019540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019540 Iteration 1 RMS(Cart)= 0.00006144 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000937 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68987 -0.05165 -0.04944 0.00000 -0.04927 2.64061 R2 2.05980 -0.00532 -0.01486 0.00000 -0.01486 2.04494 R3 3.85572 -0.00766 0.00000 0.00000 0.00000 3.85572 R4 2.07338 -0.00896 -0.01736 0.00000 -0.01736 2.05601 R5 2.80584 -0.03594 -0.05356 0.00000 -0.05343 2.75241 R6 2.77037 -0.01665 -0.01765 0.00000 -0.01763 2.75274 R7 2.68975 -0.05305 -0.04782 0.00000 -0.04787 2.64189 R8 2.77445 -0.01291 -0.01914 0.00000 -0.01912 2.75532 R9 2.07142 -0.01034 -0.02701 0.00000 -0.02701 2.04440 R10 4.53534 -0.01255 0.00000 0.00000 0.00000 4.53534 R11 2.07082 -0.00973 -0.03138 0.00000 -0.03138 2.03944 R12 2.05777 0.00029 0.00229 0.00000 0.00229 2.06006 R13 2.55167 0.00664 0.01622 0.00000 0.01621 2.56788 R14 2.55029 0.00697 0.01678 0.00000 0.01676 2.56704 R15 2.05676 0.00031 0.00097 0.00000 0.00097 2.05773 R16 2.74456 -0.00765 -0.02075 0.00000 -0.02078 2.72378 R17 2.05973 0.00050 0.00136 0.00000 0.00136 2.06109 R18 2.05461 0.00043 0.00066 0.00000 0.00066 2.05526 R19 2.83223 -0.02639 -0.05664 0.00000 -0.05670 2.77553 R20 2.71387 -0.00706 0.00363 0.00000 0.00363 2.71750 A1 2.13824 -0.00123 0.00726 0.00000 0.00757 2.14581 A2 1.64768 0.00246 0.04893 0.00000 0.04953 1.69721 A3 2.15921 -0.00193 -0.02493 0.00000 -0.02529 2.13392 A4 1.55742 -0.00015 0.00099 0.00000 0.00124 1.55866 A5 1.97977 0.00281 0.01605 0.00000 0.01616 1.99593 A6 1.60419 0.00066 -0.04016 0.00000 -0.04102 1.56317 A7 2.08579 -0.00481 0.02001 0.00000 0.02052 2.10631 A8 2.12929 -0.00092 -0.02854 0.00000 -0.02882 2.10048 A9 2.06552 0.00569 0.00945 0.00000 0.00935 2.07487 A10 2.14524 -0.00910 -0.01116 0.00000 -0.01090 2.13434 A11 2.03733 0.00634 0.00719 0.00000 0.00718 2.04451 A12 2.09938 0.00272 0.00448 0.00000 0.00433 2.10371 A13 2.11298 -0.00077 -0.00456 0.00000 -0.00455 2.10843 A14 2.15201 -0.00201 0.00394 0.00000 0.00394 2.15595 A15 1.95618 0.00240 -0.00182 0.00000 -0.00181 1.95437 A16 2.05240 -0.00138 0.01510 0.00000 0.01507 2.06747 A17 2.11639 -0.00088 -0.00261 0.00000 -0.00255 2.11384 A18 2.11418 0.00227 -0.01255 0.00000 -0.01258 2.10160 A19 2.12229 -0.00228 -0.00180 0.00000 -0.00175 2.12054 A20 2.04801 -0.00024 0.01046 0.00000 0.01043 2.05845 A21 2.11211 0.00253 -0.00853 0.00000 -0.00856 2.10355 A22 2.11876 -0.00484 -0.00543 0.00000 -0.00543 2.11334 A23 2.10652 0.00393 -0.00523 0.00000 -0.00524 2.10128 A24 2.05789 0.00091 0.01066 0.00000 0.01066 2.06855 A25 2.10363 -0.00403 -0.00656 0.00000 -0.00655 2.09709 A26 2.11544 0.00339 -0.00559 0.00000 -0.00560 2.10984 A27 2.06410 0.00063 0.01214 0.00000 0.01213 2.07623 A28 2.22996 -0.00487 -0.05264 0.00000 -0.05264 2.17732 A29 2.03740 0.01341 -0.00792 0.00000 -0.00714 2.03026 D1 -0.46591 0.00033 -0.05726 0.00000 -0.05710 -0.52301 D2 2.75416 0.00070 -0.07538 0.00000 -0.07537 2.67879 D3 1.13809 0.00160 -0.02268 0.00000 -0.02246 1.11563 D4 -1.92503 0.00197 -0.04080 0.00000 -0.04073 -1.96576 D5 2.80067 0.00380 -0.04347 0.00000 -0.04305 2.75763 D6 -0.26244 0.00417 -0.06159 0.00000 -0.06132 -0.32376 D7 -1.26776 0.00277 0.06580 0.00000 0.06609 -1.20166 D8 0.87120 0.00161 0.07654 0.00000 0.07637 0.94757 D9 2.85076 0.00441 0.09323 0.00000 0.09289 2.94365 D10 0.04079 0.00047 -0.00257 0.00000 -0.00220 0.03858 D11 -3.04730 0.00129 -0.01794 0.00000 -0.01767 -3.06497 D12 3.10676 -0.00016 0.01394 0.00000 0.01408 3.12084 D13 0.01868 0.00065 -0.00143 0.00000 -0.00139 0.01729 D14 -0.06045 -0.00070 0.01417 0.00000 0.01439 -0.04606 D15 3.10317 -0.00130 0.01738 0.00000 0.01760 3.12077 D16 -3.12444 0.00012 -0.00403 0.00000 -0.00408 -3.12852 D17 0.03918 -0.00048 -0.00082 0.00000 -0.00087 0.03830 D18 -2.98214 -0.00067 0.09673 0.00000 0.09667 -2.88547 D19 0.56014 -0.00002 0.10462 0.00000 0.10456 0.66470 D20 0.10410 -0.00143 0.11266 0.00000 0.11272 0.21682 D21 -2.63680 -0.00077 0.12054 0.00000 0.12061 -2.51619 D22 -0.06258 -0.00039 0.00489 0.00000 0.00489 -0.05769 D23 3.12110 -0.00075 0.00140 0.00000 0.00140 3.12250 D24 3.13103 0.00079 -0.00983 0.00000 -0.00979 3.12123 D25 0.03153 0.00043 -0.01332 0.00000 -0.01329 0.01824 D26 -0.05550 0.00040 0.00032 0.00000 0.00038 -0.05512 D27 3.09164 0.00051 0.00263 0.00000 0.00266 3.09430 D28 3.10889 -0.00018 0.00320 0.00000 0.00330 3.11219 D29 -0.02715 -0.00006 0.00551 0.00000 0.00558 -0.02157 D30 0.04991 -0.00029 -0.00637 0.00000 -0.00640 0.04350 D31 -3.08796 -0.00040 -0.00529 0.00000 -0.00529 -3.09325 D32 -3.13531 0.00001 -0.00237 0.00000 -0.00236 -3.13768 D33 0.01001 -0.00010 -0.00128 0.00000 -0.00125 0.00875 D34 0.01100 -0.00001 0.00338 0.00000 0.00338 0.01439 D35 -3.13598 -0.00012 0.00104 0.00000 0.00110 -3.13488 D36 -3.13422 0.00009 0.00228 0.00000 0.00226 -3.13196 D37 0.00199 -0.00001 -0.00007 0.00000 -0.00003 0.00196 D38 -1.60930 0.00392 0.09670 0.00000 0.09670 -1.51260 Item Value Threshold Converged? Maximum Force 0.053083 0.000450 NO RMS Force 0.010305 0.000300 NO Maximum Displacement 0.351294 0.001800 NO RMS Displacement 0.063842 0.001200 NO Predicted change in Energy=-4.553619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088584 1.605555 0.888483 2 6 0 -0.979707 0.752943 0.597975 3 6 0 -0.788675 -0.690396 0.556579 4 6 0 0.441011 -1.289542 0.845332 5 1 0 -2.418226 2.381670 0.279204 6 1 0 0.915846 1.317118 1.523668 7 6 0 -2.286360 1.299744 0.257974 8 6 0 -1.930358 -1.501066 0.150014 9 1 0 0.628547 -2.322762 0.585155 10 6 0 -3.140238 -0.941995 -0.112541 11 6 0 -3.329601 0.485531 -0.050603 12 1 0 -1.796648 -2.580430 0.096993 13 1 0 -3.993683 -1.569761 -0.371626 14 1 0 -4.314620 0.895716 -0.261216 15 16 0 1.803245 -0.185768 -0.793571 16 8 0 1.223442 1.162939 -0.748357 17 8 0 3.058288 -0.558824 -0.198881 18 1 0 1.106687 -0.940886 1.619956 19 1 0 0.091188 2.653645 0.596534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397350 0.000000 3 C 2.480148 1.456514 0.000000 4 C 2.916788 2.500274 1.398027 0.000000 5 H 2.694007 2.196293 3.488547 4.687594 0.000000 6 H 1.082136 2.183649 2.805488 2.735011 3.714566 7 C 2.476171 1.456686 2.508562 3.806303 1.090139 8 C 3.777904 2.486958 1.458054 2.480242 3.915398 9 H 3.976838 3.470822 2.161932 1.081852 5.613208 10 C 4.232889 2.836467 2.457819 3.723393 3.423669 11 C 3.717569 2.452379 2.864922 4.262757 2.129487 12 H 4.658651 3.468394 2.190767 2.689521 5.004198 13 H 5.323102 3.926721 3.450642 4.607171 4.303423 14 H 4.605853 3.446772 3.951813 5.349376 2.469093 15 S 2.996366 3.249984 2.965738 2.400000 5.056026 16 O 2.040357 2.614301 3.030894 3.027656 3.975290 17 O 3.832237 4.319851 3.922646 2.911094 6.234362 18 H 2.838300 2.875160 2.187673 1.079226 5.026133 19 H 1.087995 2.181624 3.458086 3.966484 2.543979 6 7 8 9 10 6 H 0.000000 7 C 3.443313 0.000000 8 C 4.234378 2.825408 0.000000 9 H 3.769890 4.661146 2.722595 0.000000 10 C 4.922661 2.427300 1.358421 4.073946 0.000000 11 C 4.603659 1.358865 2.438175 4.894653 1.441362 12 H 4.958216 3.914267 1.088906 2.487220 2.129228 13 H 6.002473 3.397854 2.129352 4.779900 1.090681 14 H 5.542667 2.132284 3.405639 5.959013 2.185968 15 S 2.900989 4.476311 4.069416 2.801347 5.047148 16 O 2.297930 3.653782 4.224979 3.779188 4.886380 17 O 3.328121 5.676993 5.088825 3.103197 6.210958 18 H 2.268099 4.288145 3.420260 1.791372 4.586712 19 H 1.823716 2.756883 4.641944 5.005348 4.886054 11 12 13 14 15 11 C 0.000000 12 H 3.431013 0.000000 13 H 2.183641 2.463335 0.000000 14 H 1.087599 4.307213 2.488728 0.000000 15 S 5.229603 4.414379 5.974768 6.235485 0.000000 16 O 4.655742 4.883480 5.901523 5.565863 1.468750 17 O 6.474394 5.267337 7.126158 7.515274 1.438041 18 H 4.950362 3.665635 5.511412 6.025154 2.623072 19 H 4.101377 5.586502 5.954886 4.820496 3.595246 16 17 18 19 16 O 0.000000 17 O 2.575471 0.000000 18 H 3.169955 2.694974 0.000000 19 H 2.304980 4.444808 3.872890 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185044 1.619005 0.864309 2 6 0 -0.836509 0.747490 0.477685 3 6 0 -0.622655 -0.693235 0.474053 4 6 0 0.579356 -1.270859 0.893577 5 1 0 -2.257199 2.351092 -0.005845 6 1 0 0.947327 1.349940 1.583716 7 6 0 -2.109163 1.271068 0.000032 8 6 0 -1.705991 -1.525195 -0.035993 9 1 0 0.806386 -2.304024 0.666792 10 6 0 -2.890419 -0.987054 -0.426943 11 6 0 -3.104483 0.438114 -0.402509 12 1 0 -1.552926 -2.602986 -0.061586 13 1 0 -3.704507 -1.630233 -0.763346 14 1 0 -4.068488 0.831301 -0.717104 15 16 0 2.085938 -0.165371 -0.612446 16 8 0 1.486261 1.175025 -0.643263 17 8 0 3.279013 -0.513160 0.111139 18 1 0 1.158074 -0.903778 1.727283 19 1 0 0.203051 2.663701 0.560960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1336841 0.6623342 0.5668140 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 336.0379107262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.006781 -0.001594 -0.004523 Ang= 0.95 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.007707 0.001427 0.004952 Ang= -1.06 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) = 0.200286518555E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 -0.007827653 -0.010165563 -0.016754343 2 6 0.010403000 0.007394784 0.008096895 3 6 0.012465050 -0.003087038 0.010231327 4 6 -0.012745041 0.012491520 -0.015765996 5 1 0.002156535 -0.000067900 0.000731670 6 1 0.001077044 -0.000721447 -0.001914940 7 6 0.003670739 -0.003715424 -0.002151743 8 6 0.002548202 0.002191194 -0.003017604 9 1 -0.001867838 -0.000211612 0.003161284 10 6 0.000550418 -0.001771244 0.000163494 11 6 0.001125444 0.001917165 -0.000579936 12 1 0.001503433 0.000178108 0.000443400 13 1 -0.000885335 0.001212639 -0.000170580 14 1 -0.000624418 -0.001375853 -0.000303575 15 16 -0.001592815 -0.003751604 0.008497955 16 8 -0.004078746 -0.003704124 0.010405067 17 8 -0.003038788 0.000759537 -0.003307626 18 1 0.001040000 0.003207887 -0.002761045 19 1 -0.003879232 -0.000781025 0.004996296 ------------------------------------------------------------------- Cartesian Forces: Max 0.016754343 RMS 0.005789429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023397365 RMS 0.004222148 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.00911 0.01286 0.01567 0.01764 Eigenvalues --- 0.01970 0.02077 0.02093 0.02106 0.02117 Eigenvalues --- 0.02118 0.02130 0.02388 0.04405 0.06921 Eigenvalues --- 0.11362 0.11944 0.14957 0.15902 0.15990 Eigenvalues --- 0.15998 0.16000 0.16027 0.17585 0.20398 Eigenvalues --- 0.21986 0.22544 0.23191 0.24348 0.25742 Eigenvalues --- 0.28946 0.31972 0.32571 0.32744 0.32888 Eigenvalues --- 0.33418 0.34865 0.34895 0.34945 0.34996 Eigenvalues --- 0.35015 0.38868 0.41611 0.43619 0.45676 Eigenvalues --- 0.45807 0.47324 0.62435 0.892831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.66454995D-03 EMin= 6.28361369D-03 Quartic linear search produced a step of -0.00024. Iteration 1 RMS(Cart)= 0.11451466 RMS(Int)= 0.01195098 Iteration 2 RMS(Cart)= 0.01384817 RMS(Int)= 0.00051487 Iteration 3 RMS(Cart)= 0.00029738 RMS(Int)= 0.00041926 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00041926 Iteration 1 RMS(Cart)= 0.00014312 RMS(Int)= 0.00002183 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00002246 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00002254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64061 -0.01974 -0.00001 -0.06199 -0.06234 2.57827 R2 2.04494 -0.00011 0.00000 -0.00150 -0.00151 2.04343 R3 3.85572 -0.00809 0.00000 0.00000 0.00000 3.85572 R4 2.05601 -0.00210 0.00000 -0.00555 -0.00556 2.05046 R5 2.75241 -0.00972 -0.00001 0.00358 0.00336 2.75577 R6 2.75274 -0.00588 0.00000 0.00325 0.00323 2.75597 R7 2.64189 -0.02340 -0.00001 -0.06480 -0.06473 2.57716 R8 2.75532 -0.00357 0.00000 0.00777 0.00782 2.76314 R9 2.04440 -0.00088 -0.00001 -0.00023 -0.00023 2.04417 R10 4.53534 -0.01023 0.00000 0.00000 0.00000 4.53534 R11 2.03944 -0.00030 -0.00001 0.00030 0.00029 2.03973 R12 2.06006 -0.00031 0.00000 -0.00127 -0.00127 2.05879 R13 2.56788 -0.00012 0.00000 -0.01144 -0.01149 2.55639 R14 2.56704 -0.00042 0.00000 -0.01182 -0.01180 2.55524 R15 2.05773 -0.00001 0.00000 -0.00019 -0.00019 2.05754 R16 2.72378 -0.00011 0.00000 0.01366 0.01362 2.73740 R17 2.06109 0.00004 0.00000 0.00002 0.00002 2.06111 R18 2.05526 0.00011 0.00000 -0.00007 -0.00007 2.05519 R19 2.77553 -0.00105 -0.00001 -0.02875 -0.02865 2.74688 R20 2.71750 -0.00422 0.00000 -0.01038 -0.01038 2.70712 A1 2.14581 0.00094 0.00000 0.00743 0.00652 2.15233 A2 1.69721 -0.00062 0.00001 -0.03208 -0.03339 1.66383 A3 2.13392 -0.00179 -0.00001 0.00026 0.00047 2.13438 A4 1.55866 -0.00184 0.00000 -0.04447 -0.04437 1.51429 A5 1.99593 0.00062 0.00000 -0.00368 -0.00348 1.99245 A6 1.56317 0.00441 -0.00001 0.04803 0.04917 1.61235 A7 2.10631 -0.00106 0.00000 -0.00405 -0.00535 2.10096 A8 2.10048 0.00060 -0.00001 0.00750 0.00776 2.10824 A9 2.07487 0.00041 0.00000 -0.00568 -0.00546 2.06941 A10 2.13434 -0.00331 0.00000 -0.00442 -0.00568 2.12866 A11 2.04451 0.00273 0.00000 0.00180 0.00155 2.04605 A12 2.10371 0.00052 0.00000 0.00039 -0.00008 2.10363 A13 2.10843 -0.00004 0.00000 0.00154 0.00138 2.10981 A14 2.15595 -0.00109 0.00000 0.00422 0.00406 2.16002 A15 1.95437 0.00110 0.00000 0.00526 0.00510 1.95947 A16 2.06747 -0.00259 0.00000 -0.02005 -0.02001 2.04746 A17 2.11384 0.00054 0.00000 0.00436 0.00429 2.11812 A18 2.10160 0.00205 0.00000 0.01570 0.01573 2.11734 A19 2.12054 -0.00091 0.00000 0.00021 0.00030 2.12083 A20 2.05845 -0.00118 0.00000 -0.01370 -0.01377 2.04468 A21 2.10355 0.00210 0.00000 0.01381 0.01375 2.11730 A22 2.11334 -0.00184 0.00000 -0.00167 -0.00171 2.11163 A23 2.10128 0.00248 0.00000 0.01294 0.01291 2.11420 A24 2.06855 -0.00064 0.00000 -0.01121 -0.01123 2.05732 A25 2.09709 -0.00093 0.00000 0.00054 0.00045 2.09754 A26 2.10984 0.00205 0.00000 0.01217 0.01221 2.12204 A27 2.07623 -0.00111 0.00000 -0.01269 -0.01265 2.06359 A28 2.17732 0.00201 -0.00001 0.04754 0.04753 2.22484 A29 2.03026 0.00930 0.00000 0.03484 0.03302 2.06327 D1 -0.52301 0.00068 -0.00001 0.11512 0.11506 -0.40795 D2 2.67879 0.00163 -0.00002 0.15893 0.15909 2.83788 D3 1.11563 -0.00178 -0.00001 0.04174 0.04067 1.15630 D4 -1.96576 -0.00084 -0.00001 0.08555 0.08470 -1.88106 D5 2.75763 0.00278 -0.00001 0.07859 0.07799 2.83561 D6 -0.32376 0.00373 -0.00001 0.12240 0.12202 -0.20174 D7 -1.20166 -0.00114 0.00001 0.06997 0.06932 -1.13235 D8 0.94757 -0.00049 0.00002 0.06888 0.07001 1.01757 D9 2.94365 0.00008 0.00002 0.06501 0.06490 3.00855 D10 0.03858 -0.00108 0.00000 -0.03463 -0.03495 0.00363 D11 -3.06497 0.00068 0.00000 0.03237 0.03217 -3.03280 D12 3.12084 -0.00200 0.00000 -0.07736 -0.07757 3.04328 D13 0.01729 -0.00024 0.00000 -0.01035 -0.01045 0.00684 D14 -0.04606 -0.00061 0.00000 -0.02904 -0.02924 -0.07529 D15 3.12077 -0.00071 0.00000 -0.02991 -0.03001 3.09076 D16 -3.12852 0.00036 0.00000 0.01394 0.01402 -3.11450 D17 0.03830 0.00027 0.00000 0.01307 0.01325 0.05155 D18 -2.88547 -0.00238 0.00002 -0.18170 -0.18163 -3.06710 D19 0.66470 -0.00254 0.00002 -0.21633 -0.21629 0.44841 D20 0.21682 -0.00416 0.00002 -0.25091 -0.25089 -0.03407 D21 -2.51619 -0.00431 0.00003 -0.28553 -0.28556 -2.80175 D22 -0.05769 -0.00003 0.00000 -0.00296 -0.00299 -0.06069 D23 3.12250 -0.00047 0.00000 -0.01261 -0.01264 3.10986 D24 3.12123 0.00179 0.00000 0.06291 0.06324 -3.09871 D25 0.01824 0.00134 0.00000 0.05327 0.05359 0.07183 D26 -0.05512 0.00008 0.00000 -0.00233 -0.00247 -0.05759 D27 3.09430 -0.00002 0.00000 -0.00428 -0.00440 3.08990 D28 3.11219 0.00005 0.00000 -0.00269 -0.00275 3.10944 D29 -0.02157 -0.00004 0.00000 -0.00464 -0.00468 -0.02626 D30 0.04350 0.00021 0.00000 0.01411 0.01420 0.05770 D31 -3.09325 -0.00017 0.00000 0.00032 0.00020 -3.09305 D32 -3.13768 0.00059 0.00000 0.02339 0.02363 -3.11404 D33 0.00875 0.00022 0.00000 0.00960 0.00964 0.01839 D34 0.01439 -0.00037 0.00000 -0.01170 -0.01174 0.00265 D35 -3.13488 -0.00027 0.00000 -0.00967 -0.00977 3.13854 D36 -3.13196 0.00000 0.00000 0.00190 0.00188 -3.13008 D37 0.00196 0.00011 0.00000 0.00392 0.00385 0.00581 D38 -1.51260 -0.00347 0.00002 -0.12914 -0.12912 -1.64172 Item Value Threshold Converged? Maximum Force 0.023423 0.000450 NO RMS Force 0.004030 0.000300 NO Maximum Displacement 0.546735 0.001800 NO RMS Displacement 0.118939 0.001200 NO Predicted change in Energy=-5.891904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063092 1.591410 0.979135 2 6 0 -0.975108 0.760876 0.672802 3 6 0 -0.778108 -0.683607 0.637103 4 6 0 0.430517 -1.254318 0.908008 5 1 0 -2.378856 2.383000 0.260422 6 1 0 0.928676 1.276274 1.545479 7 6 0 -2.262714 1.299792 0.250242 8 6 0 -1.896084 -1.499886 0.166121 9 1 0 0.574913 -2.321874 0.809949 10 6 0 -3.088039 -0.948134 -0.155113 11 6 0 -3.281472 0.486815 -0.112005 12 1 0 -1.737313 -2.575648 0.111131 13 1 0 -3.931499 -1.567390 -0.462855 14 1 0 -4.257727 0.882722 -0.382138 15 16 0 1.651587 -0.188369 -0.861947 16 8 0 1.147578 1.164866 -0.695680 17 8 0 2.940107 -0.690582 -0.488200 18 1 0 1.185596 -0.794606 1.527348 19 1 0 0.043575 2.652089 0.751269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364363 0.000000 3 C 2.449552 1.458292 0.000000 4 C 2.870232 2.468220 1.363772 0.000000 5 H 2.665759 2.184457 3.479707 4.641339 0.000000 6 H 1.081339 2.156756 2.753070 2.656771 3.716986 7 C 2.454729 1.458394 2.507506 3.769565 1.089465 8 C 3.749063 2.493184 1.462193 2.454338 3.913919 9 H 3.950238 3.453219 2.131773 1.081730 5.582344 10 C 4.203026 2.840886 2.456290 3.688388 3.431044 11 C 3.687388 2.451601 2.863195 4.225025 2.132823 12 H 4.621608 3.468259 2.185530 2.660904 5.002205 13 H 5.292836 3.930749 3.454686 4.583062 4.305742 14 H 4.585278 3.450120 3.949682 5.311407 2.488749 15 S 3.013390 3.186856 2.897556 2.400000 4.910817 16 O 2.040357 2.557684 2.983526 2.989723 3.851457 17 O 3.954464 4.334002 3.884775 2.926643 6.188596 18 H 2.693256 2.796143 2.158932 1.079380 4.940405 19 H 1.085054 2.149549 3.437305 3.928652 2.486265 6 7 8 9 10 6 H 0.000000 7 C 3.444294 0.000000 8 C 4.193920 2.824834 0.000000 9 H 3.689555 4.634852 2.682538 0.000000 10 C 4.896325 2.428712 1.352175 4.029357 0.000000 11 C 4.593022 1.352784 2.437957 4.859057 1.448569 12 H 4.899199 3.913365 1.088805 2.428814 2.131700 13 H 5.978389 3.393241 2.131450 4.743103 1.090692 14 H 5.547014 2.133994 3.399229 5.919874 2.184432 15 S 2.909206 4.332821 3.919563 2.916558 4.851897 16 O 2.254579 3.541618 4.136119 3.840861 4.764182 17 O 3.471344 5.619273 4.946904 3.152848 6.042833 18 H 2.086835 4.231824 3.441963 1.794475 4.595454 19 H 1.818527 2.720056 4.619911 5.002606 4.856968 11 12 13 14 15 11 C 0.000000 12 H 3.436989 0.000000 13 H 2.182977 2.482034 0.000000 14 H 1.087560 4.307681 2.473053 0.000000 15 S 5.035212 4.258007 5.764705 6.024736 0.000000 16 O 4.518508 4.792179 5.772040 5.421737 1.453587 17 O 6.343173 5.078478 6.927367 7.368538 1.432546 18 H 4.927902 3.704211 5.544616 6.007439 2.508665 19 H 4.060739 5.559728 5.922780 4.787115 3.640930 16 17 18 19 16 O 0.000000 17 O 2.588223 0.000000 18 H 2.963583 2.674241 0.000000 19 H 2.350386 4.593434 3.712979 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133996 1.652367 0.917324 2 6 0 -0.833118 0.771791 0.529042 3 6 0 -0.589485 -0.664756 0.588962 4 6 0 0.593553 -1.178511 1.032077 5 1 0 -2.224271 2.321709 -0.129971 6 1 0 0.932757 1.394769 1.599173 7 6 0 -2.074941 1.244063 -0.072413 8 6 0 -1.615979 -1.541460 0.027083 9 1 0 0.781211 -2.243499 1.005157 10 6 0 -2.775733 -1.048315 -0.462973 11 6 0 -3.016446 0.379179 -0.514645 12 1 0 -1.419093 -2.612166 0.045007 13 1 0 -3.555905 -1.710993 -0.839533 14 1 0 -3.963766 0.726860 -0.920217 15 16 0 1.989546 -0.150582 -0.627612 16 8 0 1.428122 1.189700 -0.590732 17 8 0 3.237149 -0.588397 -0.076256 18 1 0 1.252682 -0.664155 1.714754 19 1 0 0.110394 2.700206 0.636575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0528766 0.6926220 0.5943609 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 338.0100008268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.012095 -0.001155 -0.005583 Ang= 1.53 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) = -0.209974299383E-02 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005717238 0.007038422 -0.004225107 2 6 -0.007510874 -0.002858689 0.000939464 3 6 -0.007086882 0.001649886 -0.000692748 4 6 0.003109490 -0.001799474 -0.001115562 5 1 0.000371772 0.000492476 0.000251826 6 1 0.001715883 0.000953008 0.000974469 7 6 0.001178600 -0.000425336 0.000367553 8 6 0.001073702 -0.000697535 0.001001421 9 1 0.002443535 -0.000216262 -0.000803637 10 6 -0.002207355 0.000375779 -0.001177332 11 6 -0.001509208 -0.000854495 -0.000610470 12 1 0.000130301 -0.000229362 0.000462094 13 1 -0.000252735 0.000691673 -0.000315580 14 1 -0.000203096 -0.000594975 -0.000528835 15 16 0.004617272 -0.004952047 -0.000803322 16 8 0.001098723 -0.000874848 0.001862252 17 8 -0.002608909 0.001302538 -0.001930851 18 1 0.001547036 -0.000024787 0.002380532 19 1 -0.001624490 0.001024028 0.003963832 ------------------------------------------------------------------- Cartesian Forces: Max 0.007510874 RMS 0.002486383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009332387 RMS 0.002031308 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -4.10D-03 DEPred=-5.89D-03 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 3.5676D-01 1.8056D+00 Trust test= 6.96D-01 RLast= 6.02D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00618 0.01244 0.01433 0.01648 0.01751 Eigenvalues --- 0.01971 0.02079 0.02094 0.02108 0.02118 Eigenvalues --- 0.02120 0.02135 0.02461 0.04353 0.06494 Eigenvalues --- 0.11420 0.11972 0.14651 0.15930 0.15995 Eigenvalues --- 0.15999 0.16003 0.16050 0.17537 0.20407 Eigenvalues --- 0.21981 0.22512 0.23313 0.24236 0.25628 Eigenvalues --- 0.29095 0.31740 0.32495 0.32845 0.32986 Eigenvalues --- 0.33378 0.34864 0.34899 0.34994 0.35000 Eigenvalues --- 0.35754 0.39362 0.41598 0.43531 0.44928 Eigenvalues --- 0.45767 0.47991 0.52079 0.889531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.94917944D-03 EMin= 6.17526855D-03 Quartic linear search produced a step of -0.08471. Iteration 1 RMS(Cart)= 0.06024933 RMS(Int)= 0.00221077 Iteration 2 RMS(Cart)= 0.00293390 RMS(Int)= 0.00034340 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00034340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034340 Iteration 1 RMS(Cart)= 0.00010333 RMS(Int)= 0.00001561 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00001606 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57827 0.00933 0.00528 0.00344 0.00850 2.58677 R2 2.04343 0.00161 0.00013 0.00362 0.00374 2.04718 R3 3.85572 0.00307 0.00000 0.00000 0.00000 3.85572 R4 2.05046 0.00020 0.00047 -0.00218 -0.00171 2.04874 R5 2.75577 0.00021 -0.00028 -0.00160 -0.00206 2.75371 R6 2.75597 0.00010 -0.00027 -0.00525 -0.00553 2.75044 R7 2.57716 0.00727 0.00548 -0.00334 0.00220 2.57935 R8 2.76314 0.00079 -0.00066 -0.00137 -0.00203 2.76111 R9 2.04417 0.00061 0.00002 0.00110 0.00112 2.04529 R10 4.53534 0.00031 0.00000 0.00000 0.00000 4.53534 R11 2.03973 0.00244 -0.00002 0.00614 0.00612 2.04585 R12 2.05879 0.00045 0.00011 0.00063 0.00074 2.05953 R13 2.55639 0.00254 0.00097 0.00406 0.00505 2.56144 R14 2.55524 0.00264 0.00100 0.00459 0.00559 2.56083 R15 2.05754 0.00022 0.00002 0.00042 0.00043 2.05798 R16 2.73740 -0.00023 -0.00115 -0.00061 -0.00175 2.73565 R17 2.06111 -0.00011 0.00000 -0.00029 -0.00029 2.06082 R18 2.05519 0.00010 0.00001 0.00029 0.00030 2.05549 R19 2.74688 0.00445 0.00243 0.01100 0.01349 2.76037 R20 2.70712 -0.00331 0.00088 -0.00528 -0.00440 2.70272 A1 2.15233 0.00098 -0.00055 0.00778 0.00685 2.15917 A2 1.66383 -0.00169 0.00283 0.00799 0.00979 1.67361 A3 2.13438 -0.00017 -0.00004 -0.00353 -0.00422 2.13016 A4 1.51429 -0.00079 0.00376 -0.00871 -0.00497 1.50932 A5 1.99245 -0.00099 0.00029 -0.00919 -0.00941 1.98304 A6 1.61235 0.00456 -0.00417 0.05260 0.04923 1.66158 A7 2.10096 -0.00162 0.00045 0.00056 0.00017 2.10113 A8 2.10824 0.00199 -0.00066 -0.00074 -0.00115 2.10709 A9 2.06941 -0.00045 0.00046 -0.00341 -0.00289 2.06651 A10 2.12866 -0.00312 0.00048 -0.00835 -0.00835 2.12031 A11 2.04605 0.00074 -0.00013 0.00371 0.00357 2.04963 A12 2.10363 0.00231 0.00001 0.00060 0.00060 2.10422 A13 2.10981 0.00255 -0.00012 0.02134 0.02017 2.12998 A14 2.16002 -0.00046 -0.00034 0.00633 0.00494 2.16496 A15 1.95947 -0.00180 -0.00043 -0.00106 -0.00258 1.95688 A16 2.04746 -0.00071 0.00169 -0.00958 -0.00791 2.03955 A17 2.11812 0.00044 -0.00036 0.00395 0.00352 2.12164 A18 2.11734 0.00028 -0.00133 0.00599 0.00463 2.12197 A19 2.12083 -0.00021 -0.00003 0.00024 0.00016 2.12100 A20 2.04468 -0.00015 0.00117 -0.00489 -0.00376 2.04092 A21 2.11730 0.00037 -0.00116 0.00509 0.00389 2.12119 A22 2.11163 -0.00046 0.00014 -0.00306 -0.00293 2.10870 A23 2.11420 0.00100 -0.00109 0.00896 0.00787 2.12207 A24 2.05732 -0.00053 0.00095 -0.00596 -0.00501 2.05231 A25 2.09754 -0.00003 -0.00004 -0.00046 -0.00051 2.09703 A26 2.12204 0.00074 -0.00103 0.00740 0.00636 2.12840 A27 2.06359 -0.00071 0.00107 -0.00698 -0.00592 2.05767 A28 2.22484 0.00039 -0.00403 0.00573 0.00170 2.22655 A29 2.06327 0.00722 -0.00280 0.03686 0.03274 2.09601 D1 -0.40795 -0.00102 -0.00975 -0.00767 -0.01745 -0.42540 D2 2.83788 0.00001 -0.01348 0.03325 0.01986 2.85774 D3 1.15630 -0.00299 -0.00344 -0.01218 -0.01631 1.13998 D4 -1.88106 -0.00196 -0.00717 0.02874 0.02100 -1.86006 D5 2.83561 0.00134 -0.00661 0.05521 0.04815 2.88377 D6 -0.20174 0.00236 -0.01034 0.09613 0.08547 -0.11627 D7 -1.13235 0.00004 -0.00587 0.10665 0.10129 -1.03106 D8 1.01757 0.00097 -0.00593 0.11377 0.10771 1.12529 D9 3.00855 -0.00023 -0.00550 0.10210 0.09630 3.10486 D10 0.00363 0.00011 0.00296 -0.00817 -0.00531 -0.00168 D11 -3.03280 0.00076 -0.00272 0.03556 0.03281 -2.99999 D12 3.04328 -0.00075 0.00657 -0.04804 -0.04167 3.00160 D13 0.00684 -0.00010 0.00089 -0.00431 -0.00355 0.00329 D14 -0.07529 -0.00077 0.00248 -0.02969 -0.02729 -0.10259 D15 3.09076 -0.00118 0.00254 -0.04650 -0.04392 3.04683 D16 -3.11450 0.00031 -0.00119 0.01028 0.00912 -3.10538 D17 0.05155 -0.00010 -0.00112 -0.00653 -0.00751 0.04404 D18 -3.06710 0.00188 0.01539 0.08925 0.10477 -2.96232 D19 0.44841 0.00126 0.01832 0.00029 0.01852 0.46693 D20 -0.03407 0.00110 0.02125 0.04427 0.06562 0.03155 D21 -2.80175 0.00048 0.02419 -0.04469 -0.02064 -2.82239 D22 -0.06069 0.00026 0.00025 0.01224 0.01251 -0.04818 D23 3.10986 -0.00008 0.00107 -0.00462 -0.00356 3.10630 D24 -3.09871 0.00125 -0.00536 0.05588 0.05084 -3.04787 D25 0.07183 0.00090 -0.00454 0.03902 0.03477 0.10660 D26 -0.05759 0.00016 0.00021 0.00992 0.01007 -0.04752 D27 3.08990 0.00040 0.00037 0.01774 0.01812 3.10802 D28 3.10944 -0.00025 0.00023 -0.00735 -0.00717 3.10227 D29 -0.02626 -0.00002 0.00040 0.00048 0.00088 -0.02538 D30 0.05770 -0.00024 -0.00120 -0.00954 -0.01064 0.04706 D31 -3.09305 -0.00040 -0.00002 -0.01774 -0.01776 -3.11081 D32 -3.11404 0.00011 -0.00200 0.00785 0.00604 -3.10801 D33 0.01839 -0.00005 -0.00082 -0.00034 -0.00108 0.01731 D34 0.00265 -0.00001 0.00099 -0.00204 -0.00108 0.00157 D35 3.13854 -0.00024 0.00083 -0.00956 -0.00876 3.12977 D36 -3.13008 0.00013 -0.00016 0.00582 0.00570 -3.12438 D37 0.00581 -0.00010 -0.00033 -0.00170 -0.00199 0.00383 D38 -1.64172 -0.00242 0.01094 -0.13739 -0.12645 -1.76817 Item Value Threshold Converged? Maximum Force 0.009375 0.000450 NO RMS Force 0.002027 0.000300 NO Maximum Displacement 0.322524 0.001800 NO RMS Displacement 0.061205 0.001200 NO Predicted change in Energy=-1.102887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057150 1.604606 1.007046 2 6 0 -0.985466 0.767121 0.714906 3 6 0 -0.786717 -0.676243 0.689628 4 6 0 0.431801 -1.232741 0.951492 5 1 0 -2.368766 2.383045 0.251557 6 1 0 0.924925 1.306183 1.582799 7 6 0 -2.259841 1.298650 0.254655 8 6 0 -1.888519 -1.498958 0.195627 9 1 0 0.633000 -2.281990 0.778248 10 6 0 -3.072173 -0.951227 -0.172258 11 6 0 -3.266897 0.482949 -0.142495 12 1 0 -1.719045 -2.573685 0.148368 13 1 0 -3.904738 -1.566961 -0.514277 14 1 0 -4.232228 0.872123 -0.458422 15 16 0 1.582915 -0.221891 -0.895971 16 8 0 1.158419 1.154060 -0.650444 17 8 0 2.872980 -0.792012 -0.658873 18 1 0 1.189367 -0.769162 1.570564 19 1 0 0.012553 2.669564 0.808923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368859 0.000000 3 C 2.452578 1.457202 0.000000 4 C 2.862514 2.462532 1.364935 0.000000 5 H 2.657404 2.177021 3.471891 4.626769 0.000000 6 H 1.083320 2.166430 2.767216 2.662303 3.712174 7 C 2.455229 1.455468 2.501899 3.760113 1.089857 8 C 3.751818 2.494046 1.461117 2.454809 3.911995 9 H 3.935681 3.452611 2.145198 1.082321 5.572302 10 C 4.209003 2.845018 2.458002 3.690515 3.433915 11 C 3.691726 2.453735 2.861372 4.221465 2.138289 12 H 4.620640 3.467000 2.182312 2.658811 5.000196 13 H 5.298096 3.934587 3.459020 4.589744 4.306769 14 H 4.591611 3.453866 3.948038 5.307681 2.501889 15 S 3.047215 3.188988 2.887164 2.400000 4.870142 16 O 2.040357 2.571020 2.988203 2.964960 3.842530 17 O 4.055609 4.382438 3.901953 2.957511 6.195625 18 H 2.689655 2.796821 2.165546 1.082618 4.933203 19 H 1.084147 2.150388 3.442018 3.927349 2.462403 6 7 8 9 10 6 H 0.000000 7 C 3.450617 0.000000 8 C 4.208150 2.822759 0.000000 9 H 3.688836 4.632889 2.703820 0.000000 10 C 4.914562 2.429832 1.355133 4.050025 0.000000 11 C 4.607138 1.355454 2.437665 4.868455 1.447641 12 H 4.909333 3.911360 1.089034 2.452336 2.136850 13 H 5.998194 3.392443 2.138628 4.772102 1.090536 14 H 5.563382 2.140261 3.397466 5.928594 2.179959 15 S 2.985341 4.289843 3.856596 2.819461 4.767131 16 O 2.250563 3.539012 4.127731 3.758147 4.749611 17 O 3.636267 5.617050 4.888947 3.050059 5.967159 18 H 2.092160 4.231370 3.449120 1.796095 4.607743 19 H 1.813867 2.711161 4.622421 4.990369 4.856787 11 12 13 14 15 11 C 0.000000 12 H 3.438526 0.000000 13 H 2.178806 2.495966 0.000000 14 H 1.087718 4.307886 2.461605 0.000000 15 S 4.958346 4.186230 5.662971 5.933313 0.000000 16 O 4.504644 4.776398 5.749613 5.401429 1.460726 17 O 6.292079 4.991261 6.823409 7.300240 1.430217 18 H 4.935649 3.706454 5.561740 6.017000 2.556986 19 H 4.054783 5.561153 5.919812 4.780703 3.705834 16 17 18 19 16 O 0.000000 17 O 2.593644 0.000000 18 H 2.938131 2.793826 0.000000 19 H 2.395728 4.724296 3.713464 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097385 1.712416 0.897170 2 6 0 -0.855685 0.797166 0.539749 3 6 0 -0.589042 -0.630282 0.661122 4 6 0 0.606472 -1.095004 1.127843 5 1 0 -2.235482 2.291811 -0.235892 6 1 0 0.890957 1.508534 1.605871 7 6 0 -2.078150 1.218755 -0.128254 8 6 0 -1.573713 -1.549559 0.095243 9 1 0 0.877640 -2.141243 1.070653 10 6 0 -2.719806 -1.099650 -0.470830 11 6 0 -2.982656 0.319224 -0.586475 12 1 0 -1.350017 -2.613378 0.160386 13 1 0 -3.468418 -1.785997 -0.868042 14 1 0 -3.912526 0.627669 -1.059058 15 16 0 1.951930 -0.163835 -0.627910 16 8 0 1.434852 1.200424 -0.556137 17 8 0 3.222259 -0.639933 -0.175014 18 1 0 1.249941 -0.543306 1.801368 19 1 0 0.031310 2.754939 0.607075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9950227 0.7012425 0.6028818 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9784747395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.015736 0.000552 -0.004056 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) = -0.292284685003E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002066750 0.004445200 -0.000553955 2 6 -0.002458516 -0.001255733 0.001386183 3 6 -0.004125678 0.000633471 -0.001627169 4 6 0.007046698 -0.001792398 -0.005550452 5 1 -0.000757005 0.000300463 0.000327165 6 1 0.000941703 0.000055111 -0.000604405 7 6 -0.002037554 -0.000547698 -0.000710438 8 6 -0.001664442 0.000008492 -0.000188306 9 1 -0.000700193 -0.000772277 0.002848686 10 6 0.000934941 -0.000642800 -0.000272468 11 6 0.000525251 0.000897285 0.000010759 12 1 -0.000564607 -0.000094901 0.000698221 13 1 0.000261160 0.000016481 0.000179859 14 1 0.000197964 0.000107714 0.000025695 15 16 0.001798134 0.002798924 0.001997161 16 8 0.001146179 -0.005044949 0.000482800 17 8 -0.001797124 0.000373462 -0.000801621 18 1 -0.000383552 -0.000137865 0.001081529 19 1 -0.000430110 0.000652015 0.001270758 ------------------------------------------------------------------- Cartesian Forces: Max 0.007046698 RMS 0.001917846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006088653 RMS 0.001355757 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.23D-04 DEPred=-1.10D-03 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 6.0000D-01 8.9967D-01 Trust test= 7.46D-01 RLast= 3.00D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.01261 0.01425 0.01655 0.01868 Eigenvalues --- 0.01961 0.02075 0.02097 0.02117 0.02119 Eigenvalues --- 0.02124 0.02400 0.02975 0.04053 0.06315 Eigenvalues --- 0.10934 0.11969 0.14509 0.15839 0.15974 Eigenvalues --- 0.15998 0.15999 0.16082 0.17532 0.20082 Eigenvalues --- 0.21986 0.22508 0.23509 0.24126 0.25636 Eigenvalues --- 0.30444 0.31742 0.32472 0.32731 0.33095 Eigenvalues --- 0.33148 0.34359 0.34865 0.34915 0.34996 Eigenvalues --- 0.35016 0.38385 0.41634 0.43543 0.44994 Eigenvalues --- 0.45820 0.46645 0.49125 0.884531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28150897D-03 EMin= 6.13524113D-03 Quartic linear search produced a step of -0.15612. Iteration 1 RMS(Cart)= 0.02429712 RMS(Int)= 0.00084912 Iteration 2 RMS(Cart)= 0.00079654 RMS(Int)= 0.00043302 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00043302 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58677 0.00533 -0.00133 0.01953 0.01821 2.60498 R2 2.04718 0.00042 -0.00058 0.00313 0.00255 2.04973 R3 3.85572 -0.00014 0.00000 0.00000 0.00000 3.85572 R4 2.04874 0.00043 0.00027 -0.00063 -0.00036 2.04838 R5 2.75371 0.00284 0.00032 0.00536 0.00567 2.75939 R6 2.75044 0.00211 0.00086 0.00109 0.00197 2.75240 R7 2.57935 0.00609 -0.00034 0.01746 0.01711 2.59647 R8 2.76111 0.00099 0.00032 0.00145 0.00174 2.76285 R9 2.04529 0.00016 -0.00017 0.00030 0.00012 2.04541 R10 4.53534 -0.00024 0.00000 0.00000 0.00000 4.53534 R11 2.04585 0.00029 -0.00096 0.00453 0.00357 2.04942 R12 2.05953 0.00037 -0.00012 0.00158 0.00147 2.06100 R13 2.56144 -0.00109 -0.00079 0.00143 0.00067 2.56211 R14 2.56083 -0.00118 -0.00087 0.00177 0.00088 2.56171 R15 2.05798 -0.00002 -0.00007 0.00032 0.00025 2.05823 R16 2.73565 0.00015 0.00027 -0.00060 -0.00031 2.73533 R17 2.06082 -0.00027 0.00005 -0.00081 -0.00076 2.06005 R18 2.05549 -0.00014 -0.00005 -0.00011 -0.00016 2.05533 R19 2.76037 -0.00322 -0.00211 -0.00294 -0.00505 2.75532 R20 2.70272 -0.00190 0.00069 -0.00577 -0.00509 2.69763 A1 2.15917 0.00070 -0.00107 0.00600 0.00491 2.16408 A2 1.67361 0.00097 -0.00153 0.01255 0.01101 1.68463 A3 2.13016 -0.00046 0.00066 -0.00094 -0.00054 2.12962 A4 1.50932 -0.00268 0.00078 -0.02067 -0.01986 1.48946 A5 1.98304 -0.00031 0.00147 -0.01092 -0.00937 1.97367 A6 1.66158 0.00214 -0.00769 0.04507 0.03727 1.69885 A7 2.10113 0.00161 -0.00003 0.00642 0.00650 2.10763 A8 2.10709 -0.00039 0.00018 -0.00245 -0.00220 2.10489 A9 2.06651 -0.00120 0.00045 -0.00488 -0.00451 2.06200 A10 2.12031 0.00108 0.00130 0.00030 0.00170 2.12201 A11 2.04963 -0.00032 -0.00056 0.00184 0.00113 2.05075 A12 2.10422 -0.00072 -0.00009 -0.00116 -0.00119 2.10304 A13 2.12998 0.00018 -0.00315 0.00301 -0.00235 2.12764 A14 2.16496 -0.00077 -0.00077 -0.01304 -0.01601 2.14895 A15 1.95688 -0.00018 0.00040 -0.01734 -0.01932 1.93757 A16 2.03955 0.00036 0.00124 -0.00336 -0.00209 2.03746 A17 2.12164 0.00044 -0.00055 0.00422 0.00362 2.12526 A18 2.12197 -0.00080 -0.00072 -0.00084 -0.00152 2.12045 A19 2.12100 0.00039 -0.00003 0.00167 0.00150 2.12249 A20 2.04092 0.00010 0.00059 -0.00192 -0.00126 2.03966 A21 2.12119 -0.00049 -0.00061 0.00036 -0.00017 2.12102 A22 2.10870 0.00037 0.00046 -0.00117 -0.00082 2.10789 A23 2.12207 -0.00035 -0.00123 0.00451 0.00332 2.12539 A24 2.05231 -0.00002 0.00078 -0.00324 -0.00242 2.04989 A25 2.09703 0.00035 0.00008 0.00030 0.00032 2.09735 A26 2.12840 -0.00035 -0.00099 0.00345 0.00247 2.13087 A27 2.05767 0.00000 0.00092 -0.00365 -0.00271 2.05496 A28 2.22655 0.00144 -0.00027 0.00825 0.00799 2.23454 A29 2.09601 0.00067 -0.00511 0.03343 0.02837 2.12438 D1 -0.42540 -0.00031 0.00272 -0.01554 -0.01280 -0.43821 D2 2.85774 -0.00032 -0.00310 -0.00756 -0.01065 2.84709 D3 1.13998 -0.00283 0.00255 -0.03150 -0.02894 1.11104 D4 -1.86006 -0.00284 -0.00328 -0.02352 -0.02679 -1.88685 D5 2.88377 0.00027 -0.00752 0.03055 0.02305 2.90682 D6 -0.11627 0.00025 -0.01334 0.03853 0.02521 -0.09107 D7 -1.03106 -0.00074 -0.01581 0.04707 0.03147 -0.99959 D8 1.12529 -0.00026 -0.01682 0.05132 0.03461 1.15990 D9 3.10486 -0.00083 -0.01503 0.03761 0.02225 3.12711 D10 -0.00168 -0.00063 0.00083 -0.00709 -0.00624 -0.00792 D11 -2.99999 -0.00090 -0.00512 -0.01469 -0.01980 -3.01979 D12 3.00160 -0.00056 0.00651 -0.01472 -0.00818 2.99342 D13 0.00329 -0.00083 0.00055 -0.02231 -0.02175 -0.01845 D14 -0.10259 0.00010 0.00426 -0.01108 -0.00680 -0.10939 D15 3.04683 0.00047 0.00686 -0.01477 -0.00790 3.03893 D16 -3.10538 -0.00013 -0.00142 -0.00416 -0.00558 -3.11096 D17 0.04404 0.00024 0.00117 -0.00784 -0.00667 0.03737 D18 -2.96232 -0.00276 -0.01636 -0.08289 -0.09886 -3.06118 D19 0.46693 0.00074 -0.00289 0.04272 0.03947 0.50640 D20 0.03155 -0.00244 -0.01024 -0.07481 -0.08469 -0.05315 D21 -2.82239 0.00105 0.00322 0.05080 0.05363 -2.76876 D22 -0.04818 0.00091 -0.00195 0.03966 0.03773 -0.01044 D23 3.10630 0.00082 0.00056 0.02996 0.03054 3.13683 D24 -3.04787 0.00049 -0.00794 0.03202 0.02408 -3.02379 D25 0.10660 0.00040 -0.00543 0.02232 0.01688 0.12348 D26 -0.04752 0.00029 -0.00157 0.02243 0.02087 -0.02665 D27 3.10802 -0.00011 -0.00283 0.01377 0.01093 3.11894 D28 3.10227 0.00068 0.00112 0.01858 0.01972 3.12199 D29 -0.02538 0.00028 -0.00014 0.00992 0.00978 -0.01560 D30 0.04706 -0.00034 0.00166 -0.02642 -0.02476 0.02230 D31 -3.11081 -0.00019 0.00277 -0.01896 -0.01617 -3.12698 D32 -3.10801 -0.00025 -0.00094 -0.01629 -0.01724 -3.12524 D33 0.01731 -0.00009 0.00017 -0.00883 -0.00865 0.00866 D34 0.00157 -0.00026 0.00017 -0.00547 -0.00530 -0.00373 D35 3.12977 0.00012 0.00137 0.00290 0.00425 3.13403 D36 -3.12438 -0.00041 -0.00089 -0.01272 -0.01358 -3.13796 D37 0.00383 -0.00003 0.00031 -0.00435 -0.00403 -0.00020 D38 -1.76817 -0.00071 0.01974 -0.05196 -0.03221 -1.80039 Item Value Threshold Converged? Maximum Force 0.006088 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.077304 0.001800 NO RMS Displacement 0.024145 0.001200 NO Predicted change in Energy=-6.782578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057996 1.617400 1.001875 2 6 0 -0.987485 0.768052 0.708907 3 6 0 -0.787115 -0.677869 0.671988 4 6 0 0.442319 -1.240444 0.916641 5 1 0 -2.381584 2.380647 0.265847 6 1 0 0.928982 1.329813 1.580826 7 6 0 -2.267249 1.296064 0.256334 8 6 0 -1.899949 -1.501855 0.202724 9 1 0 0.614053 -2.304664 0.819156 10 6 0 -3.080880 -0.953102 -0.174006 11 6 0 -3.272070 0.481489 -0.149897 12 1 0 -1.737690 -2.578513 0.175070 13 1 0 -3.916902 -1.565883 -0.511579 14 1 0 -4.236820 0.869087 -0.469229 15 16 0 1.619884 -0.211582 -0.904014 16 8 0 1.195359 1.155708 -0.627942 17 8 0 2.906634 -0.792535 -0.692830 18 1 0 1.185074 -0.784137 1.561818 19 1 0 -0.003837 2.685757 0.829382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378497 0.000000 3 C 2.468056 1.460205 0.000000 4 C 2.884829 2.474176 1.373991 0.000000 5 H 2.660044 2.177218 3.473011 4.637915 0.000000 6 H 1.084669 2.179143 2.793163 2.698926 3.713929 7 C 2.462895 1.456508 2.501995 3.769832 1.090634 8 C 3.768546 2.498257 1.462040 2.462566 3.912771 9 H 3.965498 3.466794 2.152066 1.082386 5.588571 10 C 4.224065 2.850300 2.460248 3.699325 3.434584 11 C 3.702191 2.457436 2.862623 4.230749 2.138366 12 H 4.638295 3.470920 2.182423 2.663230 5.001610 13 H 5.312594 3.939330 3.461931 4.598753 4.305426 14 H 4.601040 3.457802 3.949167 5.316493 2.503408 15 S 3.068726 3.218628 2.914592 2.400000 4.909172 16 O 2.040357 2.588870 2.997003 2.948618 3.885081 17 O 4.098115 4.423173 3.939499 2.977225 6.241265 18 H 2.711314 2.802991 2.166245 1.084507 4.941300 19 H 1.083958 2.158627 3.457207 3.952432 2.462589 6 7 8 9 10 6 H 0.000000 7 C 3.459958 0.000000 8 C 4.233244 2.822434 0.000000 9 H 3.726761 4.645849 2.710110 0.000000 10 C 4.936611 2.430213 1.355600 4.057785 0.000000 11 C 4.622109 1.355811 2.437357 4.878900 1.447476 12 H 4.935818 3.911443 1.089168 2.453678 2.137282 13 H 6.020449 3.391429 2.140661 4.779770 1.090133 14 H 5.576783 2.141953 3.396153 5.938316 2.178010 15 S 3.004609 4.327726 3.908823 2.891713 4.814556 16 O 2.231575 3.576493 4.163361 3.795548 4.789505 17 O 3.685781 5.659702 4.940485 3.135054 6.012095 18 H 2.129490 4.236751 3.446683 1.785949 4.608687 19 H 1.809255 2.717106 4.639400 5.028538 4.869936 11 12 13 14 15 11 C 0.000000 12 H 3.438537 0.000000 13 H 2.176776 2.499174 0.000000 14 H 1.087634 4.306590 2.456261 0.000000 15 S 4.998025 4.247362 5.713505 5.971421 0.000000 16 O 4.543239 4.815809 5.792738 5.442051 1.458054 17 O 6.332006 5.051011 6.869611 7.337569 1.427526 18 H 4.939424 3.699379 5.562397 6.021233 2.568503 19 H 4.061913 5.580942 5.931838 4.785899 3.746426 16 17 18 19 16 O 0.000000 17 O 2.593901 0.000000 18 H 2.925433 2.836772 0.000000 19 H 2.429591 4.783982 3.740339 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088876 1.727252 0.887422 2 6 0 -0.867656 0.800610 0.531564 3 6 0 -0.601635 -0.630288 0.649725 4 6 0 0.604796 -1.102541 1.107277 5 1 0 -2.254771 2.292603 -0.236648 6 1 0 0.882112 1.536107 1.602087 7 6 0 -2.093344 1.218787 -0.134946 8 6 0 -1.601276 -1.549737 0.108530 9 1 0 0.834408 -2.160087 1.128143 10 6 0 -2.740682 -1.099310 -0.471575 11 6 0 -2.995343 0.319777 -0.600135 12 1 0 -1.390249 -2.614503 0.198122 13 1 0 -3.494027 -1.782621 -0.863934 14 1 0 -3.921924 0.626402 -1.080110 15 16 0 1.979378 -0.161885 -0.620638 16 8 0 1.461620 1.197870 -0.526221 17 8 0 3.247979 -0.651994 -0.186732 18 1 0 1.229700 -0.555065 1.804356 19 1 0 0.005506 2.773009 0.614647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9954283 0.6909119 0.5933995 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1006629388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000391 0.001441 0.000755 Ang= 0.19 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) = -0.333762583688E-02 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004298888 -0.002840606 -0.000725276 2 6 0.004846912 0.000685136 0.000904910 3 6 0.002494495 0.000666884 -0.000419838 4 6 -0.002101839 0.002029069 0.000285896 5 1 -0.000660434 -0.000050506 0.000047932 6 1 -0.000145401 -0.000841061 -0.001377974 7 6 -0.000407473 -0.000158174 -0.000481108 8 6 -0.000094456 0.000960812 -0.000819765 9 1 0.000173474 0.000718010 -0.001575795 10 6 0.001405790 -0.000167667 0.000343516 11 6 0.000898157 0.000548792 0.000560441 12 1 -0.000459125 0.000052387 0.000427205 13 1 0.000323437 -0.000367221 0.000265421 14 1 0.000299271 0.000429688 0.000088052 15 16 -0.001221713 0.000065061 0.003473641 16 8 -0.000667743 -0.001927127 0.001120273 17 8 -0.000155225 -0.000391378 -0.000154488 18 1 0.000180732 0.000653921 -0.001669782 19 1 -0.000409971 -0.000066020 -0.000293262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004846912 RMS 0.001342021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006549713 RMS 0.001155614 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -4.15D-04 DEPred=-6.78D-04 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.0091D+00 5.9547D-01 Trust test= 6.12D-01 RLast= 1.98D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00579 0.01289 0.01465 0.01657 0.01825 Eigenvalues --- 0.02026 0.02095 0.02116 0.02117 0.02121 Eigenvalues --- 0.02158 0.02470 0.03697 0.03894 0.05981 Eigenvalues --- 0.10288 0.12013 0.14313 0.15625 0.15965 Eigenvalues --- 0.16000 0.16004 0.16055 0.16789 0.20112 Eigenvalues --- 0.21996 0.22556 0.23745 0.24190 0.25484 Eigenvalues --- 0.30379 0.31912 0.32476 0.32844 0.33130 Eigenvalues --- 0.33417 0.34857 0.34894 0.34993 0.34999 Eigenvalues --- 0.36132 0.38895 0.41665 0.43629 0.45283 Eigenvalues --- 0.45832 0.47285 0.57669 0.883921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.77036575D-04 EMin= 5.79125957D-03 Quartic linear search produced a step of -0.27580. Iteration 1 RMS(Cart)= 0.01404307 RMS(Int)= 0.00022292 Iteration 2 RMS(Cart)= 0.00023675 RMS(Int)= 0.00002449 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002449 Iteration 1 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60498 -0.00655 -0.00502 -0.00386 -0.00888 2.59610 R2 2.04973 -0.00063 -0.00070 0.00002 -0.00068 2.04905 R3 3.85572 -0.00097 0.00000 0.00000 0.00000 3.85572 R4 2.04838 0.00000 0.00010 0.00013 0.00023 2.04861 R5 2.75939 -0.00289 -0.00156 0.00036 -0.00120 2.75818 R6 2.75240 -0.00008 -0.00054 0.00311 0.00256 2.75496 R7 2.59647 -0.00401 -0.00472 0.00062 -0.00410 2.59236 R8 2.76285 -0.00116 -0.00048 0.00091 0.00044 2.76329 R9 2.04541 -0.00054 -0.00003 -0.00080 -0.00083 2.04458 R10 4.53534 -0.00410 0.00000 0.00000 0.00000 4.53534 R11 2.04942 -0.00059 -0.00098 0.00073 -0.00025 2.04917 R12 2.06100 0.00002 -0.00041 0.00078 0.00038 2.06138 R13 2.56211 -0.00174 -0.00019 -0.00350 -0.00370 2.55841 R14 2.56171 -0.00171 -0.00024 -0.00355 -0.00379 2.55793 R15 2.05823 -0.00013 -0.00007 -0.00013 -0.00020 2.05803 R16 2.73533 0.00011 0.00009 0.00149 0.00157 2.73690 R17 2.06005 -0.00012 0.00021 -0.00063 -0.00042 2.05963 R18 2.05533 -0.00014 0.00004 -0.00039 -0.00035 2.05498 R19 2.75532 -0.00120 0.00139 -0.00786 -0.00646 2.74886 R20 2.69763 0.00000 0.00140 -0.00302 -0.00162 2.69601 A1 2.16408 -0.00023 -0.00135 0.00088 -0.00046 2.16362 A2 1.68463 0.00073 -0.00304 0.00679 0.00378 1.68840 A3 2.12962 -0.00037 0.00015 -0.00115 -0.00093 2.12869 A4 1.48946 -0.00150 0.00548 -0.02255 -0.01708 1.47238 A5 1.97367 0.00069 0.00258 -0.00097 0.00165 1.97532 A6 1.69885 0.00027 -0.01028 0.02188 0.01161 1.71046 A7 2.10763 -0.00051 -0.00179 0.00241 0.00062 2.10825 A8 2.10489 -0.00002 0.00061 -0.00060 -0.00001 2.10488 A9 2.06200 0.00053 0.00124 -0.00166 -0.00040 2.06160 A10 2.12201 -0.00059 -0.00047 -0.00066 -0.00114 2.12088 A11 2.05075 0.00020 -0.00031 0.00037 0.00010 2.05085 A12 2.10304 0.00038 0.00033 0.00115 0.00146 2.10450 A13 2.12764 0.00013 0.00065 0.00816 0.00872 2.13635 A14 2.14895 0.00026 0.00442 0.00222 0.00654 2.15548 A15 1.93757 0.00049 0.00533 0.00222 0.00744 1.94501 A16 2.03746 0.00089 0.00058 0.00192 0.00249 2.03995 A17 2.12526 -0.00055 -0.00100 0.00065 -0.00034 2.12492 A18 2.12045 -0.00035 0.00042 -0.00260 -0.00220 2.11825 A19 2.12249 -0.00018 -0.00041 0.00027 -0.00012 2.12238 A20 2.03966 0.00037 0.00035 0.00044 0.00076 2.04041 A21 2.12102 -0.00019 0.00005 -0.00075 -0.00074 2.12028 A22 2.10789 0.00013 0.00022 0.00040 0.00065 2.10854 A23 2.12539 -0.00060 -0.00092 -0.00082 -0.00176 2.12363 A24 2.04989 0.00047 0.00067 0.00048 0.00113 2.05102 A25 2.09735 -0.00014 -0.00009 0.00023 0.00016 2.09751 A26 2.13087 -0.00045 -0.00068 -0.00081 -0.00150 2.12938 A27 2.05496 0.00060 0.00075 0.00060 0.00134 2.05630 A28 2.23454 0.00121 -0.00220 0.01126 0.00906 2.24360 A29 2.12438 0.00130 -0.00782 0.02192 0.01412 2.13850 D1 -0.43821 0.00049 0.00353 0.00507 0.00860 -0.42960 D2 2.84709 0.00038 0.00294 0.00402 0.00695 2.85404 D3 1.11104 -0.00085 0.00798 -0.01757 -0.00957 1.10148 D4 -1.88685 -0.00096 0.00739 -0.01862 -0.01122 -1.89807 D5 2.90682 -0.00013 -0.00636 0.01310 0.00675 2.91357 D6 -0.09107 -0.00024 -0.00695 0.01204 0.00509 -0.08597 D7 -0.99959 -0.00026 -0.00868 0.02399 0.01525 -0.98434 D8 1.15990 -0.00063 -0.00955 0.02285 0.01332 1.17321 D9 3.12711 -0.00010 -0.00614 0.01874 0.01265 3.13976 D10 -0.00792 -0.00022 0.00172 -0.00464 -0.00293 -0.01085 D11 -3.01979 -0.00015 0.00546 -0.01226 -0.00680 -3.02659 D12 2.99342 -0.00015 0.00226 -0.00354 -0.00129 2.99213 D13 -0.01845 -0.00008 0.00600 -0.01115 -0.00515 -0.02360 D14 -0.10939 -0.00008 0.00188 -0.00625 -0.00439 -0.11377 D15 3.03893 0.00015 0.00218 -0.00065 0.00153 3.04046 D16 -3.11096 -0.00011 0.00154 -0.00761 -0.00608 -3.11704 D17 0.03737 0.00012 0.00184 -0.00201 -0.00017 0.03720 D18 -3.06118 0.00140 0.02726 0.00240 0.02968 -3.03151 D19 0.50640 -0.00134 -0.01089 -0.03525 -0.04615 0.46025 D20 -0.05315 0.00131 0.02336 0.01018 0.03355 -0.01960 D21 -2.76876 -0.00142 -0.01479 -0.02747 -0.04228 -2.81103 D22 -0.01044 -0.00002 -0.01041 0.01769 0.00728 -0.00317 D23 3.13683 0.00027 -0.00842 0.02584 0.01742 -3.12894 D24 -3.02379 0.00012 -0.00664 0.01030 0.00365 -3.02015 D25 0.12348 0.00041 -0.00466 0.01846 0.01379 0.13727 D26 -0.02665 -0.00005 -0.00576 0.00951 0.00375 -0.02290 D27 3.11894 -0.00011 -0.00301 0.00209 -0.00092 3.11802 D28 3.12199 0.00018 -0.00544 0.01535 0.00990 3.13189 D29 -0.01560 0.00012 -0.00270 0.00793 0.00523 -0.01037 D30 0.02230 0.00008 0.00683 -0.01072 -0.00389 0.01840 D31 -3.12698 0.00019 0.00446 -0.00082 0.00363 -3.12335 D32 -3.12524 -0.00022 0.00475 -0.01925 -0.01449 -3.13974 D33 0.00866 -0.00011 0.00238 -0.00934 -0.00697 0.00170 D34 -0.00373 -0.00003 0.00146 -0.00321 -0.00175 -0.00548 D35 3.13403 0.00002 -0.00117 0.00389 0.00272 3.13675 D36 -3.13796 -0.00013 0.00375 -0.01269 -0.00896 3.13626 D37 -0.00020 -0.00008 0.00111 -0.00559 -0.00449 -0.00469 D38 -1.80039 0.00001 0.00888 -0.01244 -0.00355 -1.80394 Item Value Threshold Converged? Maximum Force 0.006485 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.063817 0.001800 NO RMS Displacement 0.014046 0.001200 NO Predicted change in Energy=-2.092755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050690 1.615845 1.005076 2 6 0 -0.989588 0.768881 0.708781 3 6 0 -0.789098 -0.676373 0.671600 4 6 0 0.438880 -1.236561 0.916851 5 1 0 -2.389333 2.381118 0.267521 6 1 0 0.922847 1.325982 1.580445 7 6 0 -2.269848 1.296942 0.253317 8 6 0 -1.903282 -1.500961 0.205887 9 1 0 0.627861 -2.295007 0.796093 10 6 0 -3.080912 -0.952699 -0.174665 11 6 0 -3.271670 0.482852 -0.154767 12 1 0 -1.747332 -2.578730 0.193595 13 1 0 -3.917782 -1.567296 -0.506057 14 1 0 -4.235662 0.871163 -0.474890 15 16 0 1.630504 -0.214719 -0.898602 16 8 0 1.208340 1.146687 -0.608242 17 8 0 2.908016 -0.813605 -0.687222 18 1 0 1.200490 -0.765125 1.528048 19 1 0 -0.014402 2.685039 0.838304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373796 0.000000 3 C 2.463881 1.459568 0.000000 4 C 2.880051 2.470953 1.371819 0.000000 5 H 2.661455 2.180207 3.474519 4.637674 0.000000 6 H 1.084309 2.174296 2.786786 2.690949 3.715860 7 C 2.460028 1.457862 2.502309 3.767774 1.090833 8 C 3.764464 2.497984 1.462272 2.461930 3.912874 9 H 3.958732 3.465714 2.154820 1.081945 5.590080 10 C 4.218547 2.849202 2.458644 3.696068 3.433388 11 C 3.696888 2.456710 2.861791 4.227638 2.135476 12 H 4.635283 3.470749 2.183040 2.665340 5.001772 13 H 5.307040 3.938004 3.459665 4.595057 4.304016 14 H 4.595396 3.456665 3.948178 5.313265 2.498014 15 S 3.077461 3.227388 2.921153 2.400000 4.925171 16 O 2.040357 2.590014 2.991873 2.932209 3.903080 17 O 4.114658 4.432201 3.941305 2.974656 6.259369 18 H 2.695284 2.796572 2.167912 1.084373 4.937065 19 H 1.084079 2.153932 3.453554 3.948491 2.461394 6 7 8 9 10 6 H 0.000000 7 C 3.457659 0.000000 8 C 4.227058 2.822212 0.000000 9 H 3.716690 4.646872 2.717635 0.000000 10 C 4.929795 2.429379 1.353596 4.061916 0.000000 11 C 4.616903 1.353854 2.436815 4.881288 1.448307 12 H 4.929501 3.911192 1.089063 2.466789 2.134954 13 H 6.013005 3.390604 2.137632 4.784143 1.089909 14 H 5.571487 2.139158 3.395647 5.940866 2.179462 15 S 3.003367 4.338754 3.919434 2.864416 4.823499 16 O 2.214499 3.586454 4.165938 3.762229 4.795112 17 O 3.696085 5.670035 4.941528 3.097399 6.012431 18 H 2.110109 4.233238 3.452965 1.790028 4.611380 19 H 1.810040 2.712206 4.635776 5.021468 4.864436 11 12 13 14 15 11 C 0.000000 12 H 3.437768 0.000000 13 H 2.178067 2.494667 0.000000 14 H 1.087449 4.305859 2.459289 0.000000 15 S 5.007115 4.265116 5.724250 5.980851 0.000000 16 O 4.551572 4.822621 5.801144 5.452601 1.454633 17 O 6.336626 5.056063 6.869672 7.342729 1.426668 18 H 4.938576 3.709392 5.565768 6.020046 2.525171 19 H 4.055319 5.579065 5.926723 4.778459 3.759143 16 17 18 19 16 O 0.000000 17 O 2.595743 0.000000 18 H 2.866849 2.797395 0.000000 19 H 2.440107 4.807106 3.722276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076087 1.731471 0.879424 2 6 0 -0.872764 0.802948 0.526095 3 6 0 -0.602142 -0.626015 0.649254 4 6 0 0.604825 -1.090480 1.106848 5 1 0 -2.271436 2.287154 -0.244719 6 1 0 0.872842 1.543073 1.590348 7 6 0 -2.100902 1.214551 -0.142952 8 6 0 -1.601727 -1.550991 0.116819 9 1 0 0.857648 -2.142465 1.110385 10 6 0 -2.739626 -1.106926 -0.466460 11 6 0 -2.997780 0.311488 -0.604480 12 1 0 -1.395679 -2.614924 0.224753 13 1 0 -3.493185 -1.795389 -0.848648 14 1 0 -3.925249 0.614097 -1.084870 15 16 0 1.987216 -0.158402 -0.619486 16 8 0 1.466183 1.195668 -0.514708 17 8 0 3.249667 -0.661332 -0.185136 18 1 0 1.251899 -0.525071 1.768265 19 1 0 -0.014922 2.776996 0.607723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0012974 0.6894981 0.5919534 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1892565884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001922 0.000331 -0.000790 Ang= 0.24 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) = -0.351703638404E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002471258 -0.000196145 0.001338298 2 6 0.001659162 0.000152734 -0.000031625 3 6 0.002407407 -0.000742619 0.000136983 4 6 0.000085877 0.001740262 -0.002521144 5 1 -0.000183290 -0.000075409 -0.000041383 6 1 0.000146187 -0.000538036 -0.000850313 7 6 0.000550318 0.000728455 0.000301983 8 6 0.000953308 -0.000041968 0.000265980 9 1 -0.000839550 0.000264786 0.000117681 10 6 -0.000360579 0.000379096 0.000038176 11 6 -0.000333314 -0.000453378 0.000012110 12 1 -0.000095842 -0.000051065 0.000081892 13 1 0.000080369 -0.000230403 -0.000027730 14 1 0.000070019 0.000226914 -0.000086828 15 16 -0.000889684 -0.000158539 0.001908939 16 8 0.000003558 -0.000459626 -0.000591637 17 8 0.000102417 -0.000375948 -0.000268781 18 1 -0.000902652 -0.000145687 0.000618652 19 1 0.000017545 -0.000023424 -0.000401255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521144 RMS 0.000812218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002813181 RMS 0.000555915 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.79D-04 DEPred=-2.09D-04 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 9.62D-02 DXNew= 1.0091D+00 2.8873D-01 Trust test= 8.57D-01 RLast= 9.62D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00568 0.01112 0.01491 0.01587 0.01832 Eigenvalues --- 0.02087 0.02094 0.02117 0.02117 0.02125 Eigenvalues --- 0.02376 0.02755 0.03884 0.04725 0.05534 Eigenvalues --- 0.10210 0.11996 0.14261 0.15607 0.15978 Eigenvalues --- 0.15998 0.16000 0.16111 0.16463 0.21180 Eigenvalues --- 0.21997 0.22561 0.23660 0.24164 0.26558 Eigenvalues --- 0.30669 0.31927 0.32477 0.32835 0.33118 Eigenvalues --- 0.33379 0.34859 0.34896 0.34996 0.34999 Eigenvalues --- 0.35737 0.38956 0.41599 0.43677 0.45778 Eigenvalues --- 0.46789 0.47826 0.53425 0.884791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.80818346D-04 EMin= 5.68249585D-03 Quartic linear search produced a step of -0.12109. Iteration 1 RMS(Cart)= 0.01950104 RMS(Int)= 0.00026937 Iteration 2 RMS(Cart)= 0.00028188 RMS(Int)= 0.00002619 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002619 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59610 -0.00229 0.00108 -0.01049 -0.00942 2.58668 R2 2.04905 -0.00019 0.00008 -0.00073 -0.00065 2.04840 R3 3.85572 0.00041 0.00000 0.00000 0.00000 3.85572 R4 2.04861 0.00004 -0.00003 -0.00014 -0.00017 2.04844 R5 2.75818 -0.00039 0.00015 0.00079 0.00093 2.75912 R6 2.75496 -0.00008 -0.00031 0.00246 0.00215 2.75711 R7 2.59236 -0.00281 0.00050 -0.00710 -0.00660 2.58577 R8 2.76329 -0.00056 -0.00005 0.00037 0.00032 2.76362 R9 2.04458 -0.00042 0.00010 -0.00152 -0.00141 2.04316 R10 4.53534 -0.00186 0.00000 0.00000 0.00000 4.53534 R11 2.04917 -0.00035 0.00003 -0.00040 -0.00037 2.04880 R12 2.06138 -0.00006 -0.00005 0.00032 0.00028 2.06165 R13 2.55841 0.00033 0.00045 -0.00223 -0.00179 2.55663 R14 2.55793 0.00039 0.00046 -0.00213 -0.00167 2.55625 R15 2.05803 0.00004 0.00002 -0.00001 0.00001 2.05804 R16 2.73690 0.00006 -0.00019 0.00206 0.00186 2.73877 R17 2.05963 0.00008 0.00005 -0.00023 -0.00017 2.05945 R18 2.05498 0.00004 0.00004 -0.00017 -0.00013 2.05485 R19 2.74886 -0.00025 0.00078 -0.00709 -0.00630 2.74255 R20 2.69601 0.00021 0.00020 -0.00238 -0.00219 2.69383 A1 2.16362 -0.00030 0.00006 -0.00037 -0.00046 2.16316 A2 1.68840 -0.00093 -0.00046 -0.00783 -0.00830 1.68011 A3 2.12869 0.00018 0.00011 0.00185 0.00193 2.13062 A4 1.47238 0.00000 0.00207 -0.02361 -0.02156 1.45082 A5 1.97532 0.00029 -0.00020 0.00202 0.00180 1.97712 A6 1.71046 0.00010 -0.00141 0.01316 0.01176 1.72222 A7 2.10825 -0.00011 -0.00007 -0.00019 -0.00028 2.10796 A8 2.10488 -0.00030 0.00000 -0.00082 -0.00083 2.10404 A9 2.06160 0.00040 0.00005 -0.00007 -0.00003 2.06157 A10 2.12088 0.00056 0.00014 0.00182 0.00193 2.12281 A11 2.05085 -0.00004 -0.00001 -0.00025 -0.00027 2.05058 A12 2.10450 -0.00049 -0.00018 -0.00023 -0.00043 2.10407 A13 2.13635 -0.00076 -0.00106 -0.00135 -0.00237 2.13398 A14 2.15548 -0.00037 -0.00079 -0.00248 -0.00324 2.15224 A15 1.94501 0.00076 -0.00090 0.00064 -0.00023 1.94479 A16 2.03995 0.00034 -0.00030 0.00203 0.00173 2.04167 A17 2.12492 -0.00027 0.00004 -0.00041 -0.00037 2.12455 A18 2.11825 -0.00006 0.00027 -0.00162 -0.00136 2.11689 A19 2.12238 0.00002 0.00001 0.00011 0.00011 2.12249 A20 2.04041 0.00006 -0.00009 0.00013 0.00003 2.04045 A21 2.12028 -0.00008 0.00009 -0.00038 -0.00030 2.11998 A22 2.10854 0.00001 -0.00008 0.00058 0.00050 2.10904 A23 2.12363 -0.00024 0.00021 -0.00146 -0.00125 2.12237 A24 2.05102 0.00023 -0.00014 0.00088 0.00074 2.05176 A25 2.09751 -0.00012 -0.00002 0.00015 0.00013 2.09764 A26 2.12938 -0.00016 0.00018 -0.00123 -0.00105 2.12833 A27 2.05630 0.00029 -0.00016 0.00108 0.00092 2.05722 A28 2.24360 0.00105 -0.00110 0.01376 0.01266 2.25626 A29 2.13850 -0.00007 -0.00171 0.01120 0.00948 2.14798 D1 -0.42960 0.00074 -0.00104 0.02521 0.02416 -0.40544 D2 2.85404 0.00079 -0.00084 0.03424 0.03340 2.88743 D3 1.10148 0.00008 0.00116 -0.00862 -0.00745 1.09402 D4 -1.89807 0.00014 0.00136 0.00042 0.00178 -1.89629 D5 2.91357 -0.00037 -0.00082 0.00256 0.00173 2.91530 D6 -0.08597 -0.00031 -0.00062 0.01159 0.01097 -0.07501 D7 -0.98434 0.00011 -0.00185 0.00707 0.00511 -0.97923 D8 1.17321 -0.00016 -0.00161 0.00520 0.00372 1.17694 D9 3.13976 0.00013 -0.00153 0.00398 0.00243 -3.14099 D10 -0.01085 0.00046 0.00035 0.01591 0.01627 0.00542 D11 -3.02659 0.00020 0.00082 0.00384 0.00466 -3.02192 D12 2.99213 0.00035 0.00016 0.00703 0.00719 2.99933 D13 -0.02360 0.00009 0.00062 -0.00504 -0.00441 -0.02802 D14 -0.11377 -0.00010 0.00053 -0.01138 -0.01085 -0.12462 D15 3.04046 -0.00018 -0.00018 -0.01107 -0.01125 3.02920 D16 -3.11704 -0.00001 0.00074 -0.00257 -0.00183 -3.11887 D17 0.03720 -0.00009 0.00002 -0.00227 -0.00224 0.03495 D18 -3.03151 -0.00050 -0.00359 0.00270 -0.00090 -3.03240 D19 0.46025 0.00072 0.00559 0.01427 0.01986 0.48010 D20 -0.01960 -0.00020 -0.00406 0.01515 0.01108 -0.00852 D21 -2.81103 0.00102 0.00512 0.02671 0.03184 -2.77919 D22 -0.00317 -0.00004 -0.00088 0.00944 0.00855 0.00538 D23 -3.12894 0.00010 -0.00211 0.01917 0.01706 -3.11188 D24 -3.02015 -0.00037 -0.00044 -0.00267 -0.00310 -3.02325 D25 0.13727 -0.00023 -0.00167 0.00706 0.00540 0.14267 D26 -0.02290 0.00003 -0.00045 0.00560 0.00514 -0.01776 D27 3.11802 0.00010 0.00011 0.00467 0.00478 3.12280 D28 3.13189 -0.00006 -0.00120 0.00589 0.00469 3.13659 D29 -0.01037 0.00001 -0.00063 0.00496 0.00433 -0.00604 D30 0.01840 -0.00003 0.00047 -0.00643 -0.00595 0.01245 D31 -3.12335 0.00001 -0.00044 -0.00033 -0.00078 -3.12412 D32 -3.13974 -0.00018 0.00176 -0.01660 -0.01484 3.12860 D33 0.00170 -0.00014 0.00084 -0.01051 -0.00966 -0.00797 D34 -0.00548 0.00004 0.00021 -0.00125 -0.00104 -0.00653 D35 3.13675 -0.00003 -0.00033 -0.00036 -0.00069 3.13606 D36 3.13626 0.00000 0.00109 -0.00710 -0.00602 3.13024 D37 -0.00469 -0.00007 0.00054 -0.00621 -0.00566 -0.01036 D38 -1.80394 -0.00036 0.00043 -0.03949 -0.03906 -1.84300 Item Value Threshold Converged? Maximum Force 0.002825 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.111917 0.001800 NO RMS Displacement 0.019496 0.001200 NO Predicted change in Energy=-9.461105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046236 1.618660 1.012484 2 6 0 -0.988489 0.772444 0.717679 3 6 0 -0.782959 -0.672442 0.674775 4 6 0 0.439380 -1.231282 0.931498 5 1 0 -2.394444 2.382404 0.276685 6 1 0 0.930684 1.323542 1.565332 7 6 0 -2.268878 1.298853 0.257053 8 6 0 -1.894057 -1.498650 0.204054 9 1 0 0.628416 -2.288486 0.806718 10 6 0 -3.068835 -0.952248 -0.184747 11 6 0 -3.263750 0.483708 -0.162625 12 1 0 -1.740556 -2.576847 0.202874 13 1 0 -3.902273 -1.569081 -0.520300 14 1 0 -4.225399 0.871260 -0.490401 15 16 0 1.612620 -0.220412 -0.901982 16 8 0 1.194974 1.137073 -0.603539 17 8 0 2.894126 -0.825090 -0.746447 18 1 0 1.183426 -0.768529 1.570012 19 1 0 -0.021501 2.688554 0.851949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368812 0.000000 3 C 2.459830 1.460062 0.000000 4 C 2.878071 2.469706 1.368328 0.000000 5 H 2.661132 2.182466 3.476701 4.638757 0.000000 6 H 1.083967 2.169205 2.777339 2.677732 3.719984 7 C 2.456156 1.458999 2.503687 3.767110 1.090979 8 C 3.759777 2.498346 1.462442 2.458778 3.913853 9 H 3.955637 3.462889 2.149648 1.081196 5.588903 10 C 4.212671 2.848995 2.458108 3.692077 3.433311 11 C 3.691207 2.456648 2.862210 4.225100 2.133947 12 H 4.631455 3.471078 2.183218 2.663374 5.002718 13 H 5.301118 3.937699 3.458654 4.590401 4.303832 14 H 4.589568 3.456415 3.948549 5.310616 2.494869 15 S 3.082358 3.221000 2.903325 2.400000 4.921431 16 O 2.040357 2.578000 2.969958 2.921706 3.899944 17 O 4.144422 4.446401 3.945140 3.001044 6.269274 18 H 2.702353 2.796120 2.162718 1.084179 4.939862 19 H 1.083989 2.150481 3.450725 3.947638 2.460796 6 7 8 9 10 6 H 0.000000 7 C 3.456790 0.000000 8 C 4.218650 2.822999 0.000000 9 H 3.703188 4.643861 2.711073 0.000000 10 C 4.923225 2.429521 1.352710 4.054405 0.000000 11 C 4.613506 1.352909 2.437264 4.875823 1.449293 12 H 4.919842 3.911919 1.089070 2.461667 2.133986 13 H 6.006214 3.390767 2.136020 4.775528 1.089816 14 H 5.569181 2.137638 3.396158 5.935152 2.180881 15 S 2.989393 4.326379 3.892814 2.857489 4.792289 16 O 2.192857 3.572822 4.140212 3.747568 4.766625 17 O 3.716994 5.672279 4.927863 3.112441 5.990708 18 H 2.107288 4.232769 3.445260 1.789112 4.603765 19 H 1.810754 2.708481 4.632376 5.019498 4.859672 11 12 13 14 15 11 C 0.000000 12 H 3.438126 0.000000 13 H 2.179355 2.492308 0.000000 14 H 1.087382 4.306334 2.461822 0.000000 15 S 4.982111 4.244677 5.690224 5.953454 0.000000 16 O 4.527859 4.802170 5.771666 5.428065 1.451297 17 O 6.322439 5.044813 6.840739 7.323305 1.425512 18 H 4.934319 3.699831 5.556494 6.015778 2.568150 19 H 4.050047 5.576817 5.922070 4.772548 3.769444 16 17 18 19 16 O 0.000000 17 O 2.599543 0.000000 18 H 2.890636 2.880221 0.000000 19 H 2.450581 4.837504 3.730802 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060989 1.745178 0.874032 2 6 0 -0.876568 0.809897 0.527790 3 6 0 -0.593559 -0.616323 0.660390 4 6 0 0.606578 -1.068399 1.137485 5 1 0 -2.285559 2.277181 -0.262767 6 1 0 0.871442 1.560886 1.569866 7 6 0 -2.103348 1.206950 -0.154879 8 6 0 -1.582540 -1.553101 0.128318 9 1 0 0.865177 -2.118164 1.147779 10 6 0 -2.716192 -1.122636 -0.471146 11 6 0 -2.985289 0.293458 -0.621864 12 1 0 -1.375621 -2.614480 0.257669 13 1 0 -3.460679 -1.820790 -0.853271 14 1 0 -3.908869 0.585603 -1.115880 15 16 0 1.976193 -0.159329 -0.611156 16 8 0 1.451529 1.190184 -0.512128 17 8 0 3.251584 -0.662565 -0.221010 18 1 0 1.227357 -0.500823 1.821542 19 1 0 -0.037666 2.788759 0.597920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9901478 0.6931889 0.5957142 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3912321653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004038 0.000166 -0.001903 Ang= 0.51 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) = -0.350042218435E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000770231 0.002281370 0.002346258 2 6 -0.002184847 -0.001659612 -0.001447917 3 6 -0.001393051 0.000151006 0.000581885 4 6 0.002212484 -0.000228799 -0.000753312 5 1 0.000087102 -0.000128474 0.000004664 6 1 0.000133282 -0.000003190 0.000389923 7 6 0.000801542 0.000831546 0.000855731 8 6 0.001170908 -0.000282676 0.000278538 9 1 -0.000378956 -0.000372336 0.000011411 10 6 -0.001199061 0.000965443 0.000000441 11 6 -0.000725717 -0.001266444 -0.000464426 12 1 0.000101692 -0.000068089 -0.000323959 13 1 -0.000081716 -0.000109035 -0.000094357 14 1 -0.000057690 0.000051482 -0.000090530 15 16 -0.000340700 -0.001443948 0.001450264 16 8 0.000771713 0.001132446 -0.001774721 17 8 -0.000003076 -0.000428887 0.000319018 18 1 0.000184255 0.000471761 -0.001045662 19 1 0.000131606 0.000106437 -0.000243248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002346258 RMS 0.000924787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003454665 RMS 0.000689082 Search for a local minimum. Step number 12 out of a maximum of 97 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= 1.66D-05 DEPred=-9.46D-05 R=-1.76D-01 Trust test=-1.76D-01 RLast= 8.75D-02 DXMaxT set to 3.00D-01 ITU= -1 1 1 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00546 0.01312 0.01494 0.01632 0.01791 Eigenvalues --- 0.02092 0.02101 0.02117 0.02119 0.02159 Eigenvalues --- 0.02391 0.03385 0.03830 0.04850 0.05318 Eigenvalues --- 0.09705 0.12004 0.14589 0.15335 0.15947 Eigenvalues --- 0.15995 0.16000 0.16023 0.16547 0.21165 Eigenvalues --- 0.21999 0.22557 0.23949 0.24263 0.26652 Eigenvalues --- 0.30445 0.32186 0.32561 0.32870 0.33170 Eigenvalues --- 0.33967 0.34861 0.34905 0.34996 0.35014 Eigenvalues --- 0.38161 0.38873 0.41549 0.43788 0.45790 Eigenvalues --- 0.47120 0.47673 0.60788 0.884181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-6.16220253D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46192 0.53808 Iteration 1 RMS(Cart)= 0.01438624 RMS(Int)= 0.00013183 Iteration 2 RMS(Cart)= 0.00014581 RMS(Int)= 0.00001196 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001196 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58668 0.00345 0.00507 0.00075 0.00581 2.59250 R2 2.04840 0.00031 0.00035 0.00005 0.00040 2.04880 R3 3.85572 0.00176 0.00000 0.00000 0.00000 3.85572 R4 2.04844 0.00013 0.00009 0.00036 0.00045 2.04889 R5 2.75912 0.00075 -0.00050 -0.00023 -0.00074 2.75838 R6 2.75711 -0.00005 -0.00116 0.00002 -0.00114 2.75597 R7 2.58577 0.00131 0.00355 -0.00245 0.00110 2.58687 R8 2.76362 -0.00002 -0.00017 -0.00060 -0.00077 2.76284 R9 2.04316 0.00030 0.00076 -0.00024 0.00052 2.04368 R10 4.53534 -0.00171 0.00000 0.00000 0.00000 4.53534 R11 2.04880 -0.00029 0.00020 -0.00083 -0.00063 2.04817 R12 2.06165 -0.00014 -0.00015 -0.00024 -0.00039 2.06127 R13 2.55663 0.00124 0.00096 0.00128 0.00225 2.55887 R14 2.55625 0.00113 0.00090 0.00122 0.00212 2.55837 R15 2.05804 0.00008 -0.00001 0.00013 0.00012 2.05817 R16 2.73877 -0.00058 -0.00100 -0.00033 -0.00133 2.73743 R17 2.05945 0.00015 0.00009 0.00028 0.00038 2.05983 R18 2.05485 0.00010 0.00007 0.00016 0.00023 2.05508 R19 2.74255 0.00112 0.00339 0.00109 0.00448 2.74703 R20 2.69383 0.00021 0.00118 0.00044 0.00161 2.69544 A1 2.16316 0.00006 0.00025 -0.00100 -0.00069 2.16247 A2 1.68011 0.00106 0.00446 -0.00046 0.00400 1.68411 A3 2.13062 -0.00010 -0.00104 0.00033 -0.00068 2.12994 A4 1.45082 -0.00077 0.01160 -0.00294 0.00867 1.45949 A5 1.97712 -0.00001 -0.00097 0.00184 0.00089 1.97801 A6 1.72222 -0.00010 -0.00633 -0.00375 -0.01007 1.71215 A7 2.10796 0.00079 0.00015 0.00104 0.00117 2.10914 A8 2.10404 -0.00052 0.00045 -0.00097 -0.00052 2.10352 A9 2.06157 -0.00023 0.00001 0.00067 0.00068 2.06225 A10 2.12281 0.00061 -0.00104 0.00159 0.00055 2.12336 A11 2.05058 0.00004 0.00015 -0.00020 -0.00006 2.05052 A12 2.10407 -0.00070 0.00023 -0.00138 -0.00113 2.10294 A13 2.13398 -0.00044 0.00128 -0.00382 -0.00251 2.13147 A14 2.15224 0.00022 0.00174 -0.00106 0.00071 2.15296 A15 1.94479 0.00041 0.00012 0.00265 0.00281 1.94760 A16 2.04167 -0.00017 -0.00093 0.00083 -0.00010 2.04158 A17 2.12455 0.00021 0.00020 -0.00038 -0.00018 2.12437 A18 2.11689 -0.00003 0.00073 -0.00044 0.00029 2.11718 A19 2.12249 0.00015 -0.00006 0.00019 0.00013 2.12262 A20 2.04045 -0.00005 -0.00002 0.00033 0.00032 2.04076 A21 2.11998 -0.00010 0.00016 -0.00053 -0.00036 2.11963 A22 2.10904 -0.00014 -0.00027 -0.00002 -0.00029 2.10875 A23 2.12237 0.00004 0.00067 -0.00098 -0.00031 2.12207 A24 2.05176 0.00010 -0.00040 0.00101 0.00061 2.05237 A25 2.09764 -0.00003 -0.00007 -0.00018 -0.00025 2.09739 A26 2.12833 0.00000 0.00056 -0.00081 -0.00025 2.12808 A27 2.05722 0.00003 -0.00049 0.00099 0.00050 2.05771 A28 2.25626 0.00069 -0.00681 0.00254 -0.00427 2.25199 A29 2.14798 -0.00228 -0.00510 -0.00218 -0.00729 2.14068 D1 -0.40544 -0.00040 -0.01300 0.00508 -0.00792 -0.41336 D2 2.88743 -0.00070 -0.01797 -0.00079 -0.01876 2.86868 D3 1.09402 -0.00062 0.00401 0.00117 0.00517 1.09919 D4 -1.89629 -0.00091 -0.00096 -0.00471 -0.00567 -1.90196 D5 2.91530 -0.00006 -0.00093 -0.00359 -0.00452 2.91078 D6 -0.07501 -0.00035 -0.00590 -0.00947 -0.01537 -0.09037 D7 -0.97923 -0.00003 -0.00275 -0.00624 -0.00895 -0.98818 D8 1.17694 -0.00008 -0.00200 -0.00737 -0.00941 1.16753 D9 -3.14099 -0.00017 -0.00131 -0.00559 -0.00690 3.13530 D10 0.00542 -0.00080 -0.00876 -0.00136 -0.01013 -0.00471 D11 -3.02192 -0.00035 -0.00251 -0.00136 -0.00387 -3.02580 D12 2.99933 -0.00055 -0.00387 0.00423 0.00036 2.99968 D13 -0.02802 -0.00009 0.00238 0.00424 0.00661 -0.02140 D14 -0.12462 0.00034 0.00584 0.00400 0.00983 -0.11479 D15 3.02920 0.00043 0.00606 0.00273 0.00878 3.03799 D16 -3.11887 -0.00003 0.00099 -0.00176 -0.00077 -3.11964 D17 0.03495 0.00006 0.00121 -0.00302 -0.00182 0.03314 D18 -3.03240 0.00000 0.00048 -0.00433 -0.00385 -3.03625 D19 0.48010 -0.00070 -0.01069 0.00278 -0.00790 0.47220 D20 -0.00852 -0.00042 -0.00596 -0.00425 -0.01022 -0.01873 D21 -2.77919 -0.00112 -0.01713 0.00286 -0.01427 -2.79347 D22 0.00538 0.00001 -0.00460 -0.00382 -0.00842 -0.00303 D23 -3.11188 -0.00023 -0.00918 -0.00331 -0.01248 -3.12436 D24 -3.02325 0.00037 0.00167 -0.00401 -0.00235 -3.02560 D25 0.14267 0.00014 -0.00291 -0.00350 -0.00641 0.13626 D26 -0.01776 0.00005 -0.00277 0.00106 -0.00171 -0.01947 D27 3.12280 0.00001 -0.00257 0.00278 0.00022 3.12301 D28 3.13659 0.00015 -0.00253 -0.00027 -0.00280 3.13378 D29 -0.00604 0.00011 -0.00233 0.00146 -0.00087 -0.00692 D30 0.01245 0.00011 0.00320 0.00188 0.00509 0.01754 D31 -3.12412 -0.00010 0.00042 -0.00027 0.00015 -3.12397 D32 3.12860 0.00035 0.00799 0.00136 0.00935 3.13795 D33 -0.00797 0.00015 0.00520 -0.00079 0.00441 -0.00356 D34 -0.00653 -0.00014 0.00056 -0.00043 0.00013 -0.00640 D35 3.13606 -0.00010 0.00037 -0.00209 -0.00172 3.13434 D36 3.13024 0.00005 0.00324 0.00163 0.00487 3.13512 D37 -0.01036 0.00010 0.00305 -0.00003 0.00302 -0.00733 D38 -1.84300 0.00087 0.02102 0.01050 0.03152 -1.81148 Item Value Threshold Converged? Maximum Force 0.003513 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.087596 0.001800 NO RMS Displacement 0.014385 0.001200 NO Predicted change in Energy=-7.525066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048905 1.618216 1.005686 2 6 0 -0.988056 0.770276 0.709389 3 6 0 -0.785372 -0.674723 0.670190 4 6 0 0.438081 -1.235687 0.919988 5 1 0 -2.393226 2.381595 0.274687 6 1 0 0.928207 1.324769 1.567967 7 6 0 -2.270198 1.297923 0.257039 8 6 0 -1.898294 -1.499791 0.203061 9 1 0 0.620359 -2.294915 0.800037 10 6 0 -3.076770 -0.952541 -0.177165 11 6 0 -3.270185 0.482896 -0.154466 12 1 0 -1.742937 -2.577743 0.193169 13 1 0 -3.911649 -1.569264 -0.509976 14 1 0 -4.233448 0.871702 -0.476359 15 16 0 1.628958 -0.215135 -0.896681 16 8 0 1.202804 1.144565 -0.609005 17 8 0 2.907412 -0.816324 -0.700093 18 1 0 1.190779 -0.769811 1.545386 19 1 0 -0.016648 2.687423 0.838216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371890 0.000000 3 C 2.462954 1.459671 0.000000 4 C 2.881590 2.470244 1.368911 0.000000 5 H 2.661036 2.181700 3.476017 4.638690 0.000000 6 H 1.084179 2.171792 2.782144 2.686268 3.717711 7 C 2.457905 1.458397 2.503345 3.767421 1.090775 8 C 3.762679 2.497620 1.462033 2.458126 3.913469 9 H 3.959980 3.462746 2.148945 1.081470 5.588151 10 C 4.216370 2.849001 2.458800 3.692980 3.433346 11 C 3.694762 2.457020 2.862592 4.226017 2.135015 12 H 4.634323 3.470671 2.183108 2.661995 5.002454 13 H 5.305021 3.937981 3.459277 4.590885 4.304717 14 H 4.592634 3.456712 3.949080 5.311691 2.496050 15 S 3.078433 3.224788 2.914669 2.400000 4.928801 16 O 2.040357 2.584206 2.983118 2.930566 3.904176 17 O 4.124043 4.436057 3.941368 2.982972 6.266869 18 H 2.701448 2.796083 2.163373 1.083844 4.938737 19 H 1.084227 2.153064 3.452998 3.950222 2.461549 6 7 8 9 10 6 H 0.000000 7 C 3.456740 0.000000 8 C 4.222584 2.822841 0.000000 9 H 3.713031 4.643130 2.707807 0.000000 10 C 4.926609 2.429750 1.353832 4.052858 0.000000 11 C 4.615412 1.354098 2.437408 4.874797 1.448587 12 H 4.924904 3.911889 1.089135 2.456308 2.134839 13 H 6.009782 3.391672 2.137018 4.773029 1.090015 14 H 5.570209 2.138665 3.396842 5.934315 2.180662 15 S 2.989456 4.338645 3.911685 2.867335 4.817193 16 O 2.201609 3.582639 4.155584 3.762268 4.785300 17 O 3.693998 5.673957 4.937370 3.109217 6.008531 18 H 2.111094 4.232461 3.446313 1.790772 4.605708 19 H 1.811660 2.710529 4.634304 5.023040 4.862581 11 12 13 14 15 11 C 0.000000 12 H 3.438146 0.000000 13 H 2.179271 2.492941 0.000000 14 H 1.087502 4.306923 2.462316 0.000000 15 S 5.003972 4.259033 5.716776 5.977097 0.000000 16 O 4.544453 4.814192 5.790709 5.444712 1.453667 17 O 6.336276 5.052351 6.863137 7.341074 1.426366 18 H 4.935481 3.701864 5.558633 6.016997 2.542314 19 H 4.053500 5.578363 5.925204 4.775600 3.760682 16 17 18 19 16 O 0.000000 17 O 2.599821 0.000000 18 H 2.882079 2.826866 0.000000 19 H 2.441705 4.815886 3.729669 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070826 1.735470 0.877199 2 6 0 -0.873067 0.804187 0.525263 3 6 0 -0.598063 -0.623953 0.649478 4 6 0 0.604111 -1.086521 1.112864 5 1 0 -2.279448 2.284337 -0.243545 6 1 0 0.876312 1.545216 1.577513 7 6 0 -2.103504 1.212580 -0.142691 8 6 0 -1.594404 -1.551833 0.116671 9 1 0 0.851732 -2.139246 1.118460 10 6 0 -2.733279 -1.111470 -0.468054 11 6 0 -2.996363 0.306293 -0.606402 12 1 0 -1.387835 -2.615285 0.228980 13 1 0 -3.483261 -1.803809 -0.850580 14 1 0 -3.922915 0.607099 -1.089805 15 16 0 1.986111 -0.156973 -0.615145 16 8 0 1.459561 1.194364 -0.516242 17 8 0 3.252016 -0.660829 -0.193086 18 1 0 1.239289 -0.523846 1.787150 19 1 0 -0.021810 2.780302 0.602805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9999939 0.6903918 0.5926461 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2534689085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003291 -0.000081 0.001216 Ang= -0.40 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) = -0.357798273802E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897759 0.000476373 0.001080420 2 6 -0.000193793 -0.000112194 -0.000122565 3 6 -0.000658819 0.000486479 -0.000137587 4 6 0.001975011 0.000453347 -0.001109735 5 1 -0.000023791 -0.000086821 0.000005312 6 1 0.000026723 -0.000118873 -0.000082198 7 6 0.000264605 0.000159837 0.000111126 8 6 0.000079057 0.000020451 0.000018906 9 1 -0.000125920 -0.000111958 -0.000076668 10 6 -0.000143775 0.000344857 0.000028537 11 6 0.000004897 -0.000398286 -0.000034168 12 1 -0.000035581 -0.000012350 -0.000097511 13 1 0.000023656 -0.000054774 0.000013773 14 1 0.000026739 0.000050445 0.000009376 15 16 -0.000784007 -0.000681797 0.001664753 16 8 0.000695116 -0.000347472 -0.001106900 17 8 -0.000156023 -0.000080440 -0.000047165 18 1 -0.000054936 0.000091270 -0.000069380 19 1 -0.000021400 -0.000078095 -0.000048328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975011 RMS 0.000504855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001908892 RMS 0.000281263 Search for a local minimum. Step number 13 out of a maximum of 97 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= -7.76D-05 DEPred=-7.53D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 5.0454D-01 1.7687D-01 Trust test= 1.03D+00 RLast= 5.90D-02 DXMaxT set to 3.00D-01 ITU= 1 -1 1 1 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00601 0.01356 0.01501 0.01718 0.01821 Eigenvalues --- 0.02089 0.02098 0.02111 0.02117 0.02140 Eigenvalues --- 0.02371 0.03591 0.03921 0.04765 0.05891 Eigenvalues --- 0.10062 0.11860 0.14423 0.15154 0.15830 Eigenvalues --- 0.15989 0.16000 0.16003 0.16395 0.21124 Eigenvalues --- 0.21997 0.22462 0.23376 0.24339 0.26742 Eigenvalues --- 0.30528 0.31789 0.32462 0.32855 0.33176 Eigenvalues --- 0.33650 0.34852 0.34907 0.34997 0.35016 Eigenvalues --- 0.38646 0.41077 0.42762 0.43658 0.45824 Eigenvalues --- 0.47233 0.48885 0.59834 0.885351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.89108290D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02169 -0.02630 0.00461 Iteration 1 RMS(Cart)= 0.00167748 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59250 -0.00015 0.00017 -0.00060 -0.00043 2.59206 R2 2.04880 0.00001 0.00001 0.00001 0.00002 2.04882 R3 3.85572 0.00121 0.00000 0.00000 0.00000 3.85572 R4 2.04889 -0.00007 0.00001 -0.00017 -0.00016 2.04873 R5 2.75838 -0.00010 -0.00002 -0.00032 -0.00034 2.75804 R6 2.75597 -0.00023 -0.00003 -0.00039 -0.00043 2.75554 R7 2.58687 0.00095 0.00005 0.00237 0.00242 2.58929 R8 2.76284 0.00003 -0.00002 0.00007 0.00005 2.76290 R9 2.04368 0.00010 0.00002 0.00023 0.00024 2.04393 R10 4.53534 -0.00191 0.00000 0.00000 0.00000 4.53534 R11 2.04817 -0.00004 -0.00001 -0.00024 -0.00025 2.04792 R12 2.06127 -0.00008 -0.00001 -0.00026 -0.00027 2.06099 R13 2.55887 0.00006 0.00006 0.00015 0.00021 2.55908 R14 2.55837 0.00006 0.00005 0.00015 0.00020 2.55857 R15 2.05817 0.00001 0.00000 0.00004 0.00004 2.05821 R16 2.73743 -0.00028 -0.00004 -0.00063 -0.00067 2.73677 R17 2.05983 0.00001 0.00001 0.00005 0.00006 2.05989 R18 2.05508 -0.00001 0.00001 -0.00002 -0.00001 2.05507 R19 2.74703 -0.00008 0.00013 -0.00046 -0.00033 2.74670 R20 2.69544 -0.00011 0.00005 -0.00012 -0.00007 2.69537 A1 2.16247 -0.00010 -0.00001 -0.00078 -0.00080 2.16167 A2 1.68411 -0.00018 0.00012 -0.00040 -0.00028 1.68383 A3 2.12994 0.00004 -0.00002 0.00018 0.00016 2.13010 A4 1.45949 -0.00008 0.00029 -0.00180 -0.00152 1.45798 A5 1.97801 0.00007 0.00001 0.00105 0.00106 1.97908 A6 1.71215 0.00014 -0.00027 -0.00049 -0.00076 1.71139 A7 2.10914 -0.00013 0.00003 -0.00013 -0.00010 2.10904 A8 2.10352 -0.00001 -0.00001 -0.00037 -0.00038 2.10314 A9 2.06225 0.00013 0.00001 0.00058 0.00059 2.06284 A10 2.12336 0.00010 0.00000 0.00058 0.00059 2.12395 A11 2.05052 -0.00013 0.00000 -0.00051 -0.00052 2.05001 A12 2.10294 0.00002 -0.00002 0.00000 -0.00003 2.10291 A13 2.13147 -0.00015 -0.00004 -0.00118 -0.00123 2.13025 A14 2.15296 -0.00002 0.00003 -0.00017 -0.00014 2.15281 A15 1.94760 0.00018 0.00006 0.00174 0.00180 1.94940 A16 2.04158 0.00005 -0.00001 0.00047 0.00046 2.04204 A17 2.12437 -0.00004 0.00000 -0.00024 -0.00025 2.12413 A18 2.11718 -0.00001 0.00001 -0.00023 -0.00022 2.11696 A19 2.12262 0.00001 0.00000 0.00015 0.00015 2.12277 A20 2.04076 0.00006 0.00001 0.00047 0.00047 2.04123 A21 2.11963 -0.00008 -0.00001 -0.00062 -0.00062 2.11900 A22 2.10875 0.00000 -0.00001 0.00003 0.00002 2.10877 A23 2.12207 -0.00006 0.00000 -0.00058 -0.00058 2.12148 A24 2.05237 0.00006 0.00001 0.00055 0.00056 2.05293 A25 2.09739 0.00002 -0.00001 0.00002 0.00001 2.09740 A26 2.12808 -0.00007 0.00000 -0.00054 -0.00054 2.12754 A27 2.05771 0.00005 0.00001 0.00053 0.00053 2.05825 A28 2.25199 0.00038 -0.00015 0.00217 0.00202 2.25400 A29 2.14068 -0.00046 -0.00020 -0.00055 -0.00075 2.13994 D1 -0.41336 0.00005 -0.00028 0.00219 0.00190 -0.41145 D2 2.86868 0.00006 -0.00056 0.00150 0.00093 2.86961 D3 1.09919 -0.00016 0.00015 -0.00032 -0.00017 1.09902 D4 -1.90196 -0.00016 -0.00013 -0.00101 -0.00114 -1.90310 D5 2.91078 -0.00010 -0.00011 -0.00113 -0.00124 2.90954 D6 -0.09037 -0.00009 -0.00038 -0.00182 -0.00220 -0.09258 D7 -0.98818 0.00007 -0.00022 -0.00159 -0.00181 -0.98999 D8 1.16753 -0.00002 -0.00022 -0.00247 -0.00269 1.16484 D9 3.13530 0.00003 -0.00016 -0.00157 -0.00173 3.13357 D10 -0.00471 0.00000 -0.00029 0.00210 0.00180 -0.00291 D11 -3.02580 0.00002 -0.00011 0.00149 0.00139 -3.02441 D12 2.99968 -0.00002 -0.00003 0.00270 0.00267 3.00235 D13 -0.02140 0.00000 0.00016 0.00209 0.00226 -0.01914 D14 -0.11479 -0.00003 0.00026 -0.00047 -0.00021 -0.11500 D15 3.03799 -0.00001 0.00024 -0.00027 -0.00003 3.03796 D16 -3.11964 0.00000 -0.00001 -0.00109 -0.00110 -3.12074 D17 0.03314 0.00002 -0.00003 -0.00089 -0.00092 0.03222 D18 -3.03625 0.00001 -0.00008 -0.00087 -0.00095 -3.03719 D19 0.47220 -0.00003 -0.00026 -0.00255 -0.00281 0.46939 D20 -0.01873 -0.00002 -0.00027 -0.00028 -0.00055 -0.01928 D21 -2.79347 -0.00006 -0.00046 -0.00196 -0.00242 -2.79588 D22 -0.00303 -0.00003 -0.00022 -0.00234 -0.00256 -0.00559 D23 -3.12436 -0.00004 -0.00035 -0.00221 -0.00256 -3.12692 D24 -3.02560 -0.00001 -0.00004 -0.00297 -0.00301 -3.02861 D25 0.13626 -0.00003 -0.00016 -0.00285 -0.00301 0.13325 D26 -0.01947 -0.00002 -0.00006 -0.00023 -0.00029 -0.01977 D27 3.12301 -0.00001 -0.00002 0.00031 0.00029 3.12330 D28 3.13378 0.00000 -0.00008 -0.00002 -0.00011 3.13368 D29 -0.00692 0.00001 -0.00004 0.00051 0.00048 -0.00644 D30 0.01754 0.00003 0.00014 0.00125 0.00139 0.01893 D31 -3.12397 0.00001 0.00001 0.00070 0.00071 -3.12326 D32 3.13795 0.00005 0.00027 0.00113 0.00141 3.13936 D33 -0.00356 0.00003 0.00014 0.00058 0.00072 -0.00284 D34 -0.00640 -0.00001 0.00001 0.00007 0.00008 -0.00631 D35 3.13434 -0.00001 -0.00003 -0.00044 -0.00048 3.13386 D36 3.13512 0.00001 0.00013 0.00060 0.00074 3.13586 D37 -0.00733 0.00001 0.00009 0.00009 0.00018 -0.00715 D38 -1.81148 0.00005 0.00086 -0.00004 0.00082 -1.81066 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.007894 0.001800 NO RMS Displacement 0.001678 0.001200 NO Predicted change in Energy=-3.185644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048420 1.618536 1.004742 2 6 0 -0.988206 0.770409 0.708870 3 6 0 -0.785027 -0.674346 0.669921 4 6 0 0.439045 -1.236190 0.921728 5 1 0 -2.394233 2.381568 0.276459 6 1 0 0.928398 1.324171 1.565507 7 6 0 -2.270573 1.298129 0.257971 8 6 0 -1.897573 -1.499179 0.201396 9 1 0 0.619773 -2.295874 0.802293 10 6 0 -3.076700 -0.952051 -0.177366 11 6 0 -3.270670 0.482932 -0.153291 12 1 0 -1.741978 -2.577091 0.188992 13 1 0 -3.911077 -1.569339 -0.510488 14 1 0 -4.234038 0.872158 -0.474343 15 16 0 1.629278 -0.215364 -0.895209 16 8 0 1.201851 1.144293 -0.610110 17 8 0 2.907235 -0.817449 -0.698401 18 1 0 1.191675 -0.769374 1.546277 19 1 0 -0.016877 2.687492 0.836124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371661 0.000000 3 C 2.462528 1.459491 0.000000 4 C 2.882523 2.471597 1.370193 0.000000 5 H 2.660671 2.181680 3.476056 4.640260 0.000000 6 H 1.084191 2.171140 2.780642 2.685026 3.717474 7 C 2.457245 1.458171 2.503439 3.769002 1.090630 8 C 3.761967 2.497099 1.462062 2.459233 3.913119 9 H 3.961065 3.463583 2.149497 1.081599 5.589203 10 C 4.215647 2.848525 2.459021 3.694484 3.432891 11 C 3.694184 2.456748 2.862760 4.227652 2.134864 12 H 4.634033 3.470476 2.183458 2.663040 5.002139 13 H 5.304346 3.937566 3.459272 4.591927 4.304622 14 H 4.591755 3.456266 3.949265 5.313366 2.495376 15 S 3.077681 3.224289 2.913617 2.400000 4.930062 16 O 2.040357 2.583766 2.982215 2.931740 3.904955 17 O 4.124020 4.435782 3.940251 2.981966 6.268144 18 H 2.702296 2.797152 2.164343 1.083711 4.939596 19 H 1.084141 2.152877 3.452482 3.951009 2.461430 6 7 8 9 10 6 H 0.000000 7 C 3.455972 0.000000 8 C 4.221163 2.822634 0.000000 9 H 3.712475 4.644054 2.707920 0.000000 10 C 4.925404 2.429542 1.353939 4.053332 0.000000 11 C 4.614556 1.354208 2.437204 4.875495 1.448234 12 H 4.923977 3.911714 1.089155 2.456235 2.134586 13 H 6.008550 3.391778 2.136796 4.772823 1.090045 14 H 5.569205 2.138441 3.396900 5.935124 2.180680 15 S 2.986054 4.339277 3.910167 2.868647 4.817078 16 O 2.200100 3.582590 4.153662 3.764099 4.784133 17 O 3.691559 5.674505 4.935642 3.109712 6.008084 18 H 2.110121 4.233374 3.447430 1.791867 4.606880 19 H 1.812233 2.709932 4.633369 5.023983 4.861682 11 12 13 14 15 11 C 0.000000 12 H 3.437703 0.000000 13 H 2.179341 2.491952 0.000000 14 H 1.087496 4.306704 2.463030 0.000000 15 S 5.004753 4.256597 5.716362 5.978153 0.000000 16 O 4.544175 4.811797 5.789279 5.444389 1.453493 17 O 6.336769 5.049652 6.862217 7.341849 1.426328 18 H 4.936530 3.703564 5.559523 6.017964 2.541510 19 H 4.052924 5.577687 5.924421 4.774642 3.759510 16 17 18 19 16 O 0.000000 17 O 2.600877 0.000000 18 H 2.883093 2.825603 0.000000 19 H 2.440974 4.815580 3.730259 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070086 1.735467 0.876366 2 6 0 -0.873268 0.803799 0.524895 3 6 0 -0.597239 -0.623978 0.648889 4 6 0 0.605617 -1.086891 1.113945 5 1 0 -2.281590 2.283631 -0.240909 6 1 0 0.876765 1.544307 1.575076 7 6 0 -2.104476 1.212108 -0.141195 8 6 0 -1.592821 -1.551942 0.114732 9 1 0 0.852059 -2.140025 1.119496 10 6 0 -2.732870 -1.111872 -0.468169 11 6 0 -2.997253 0.305466 -0.604690 12 1 0 -1.385231 -2.615511 0.224212 13 1 0 -3.482127 -1.804940 -0.850882 14 1 0 -3.924296 0.606547 -1.086965 15 16 0 1.986163 -0.156079 -0.614546 16 8 0 1.458223 1.194684 -0.517795 17 8 0 3.251900 -0.660482 -0.192763 18 1 0 1.240775 -0.523319 1.787288 19 1 0 -0.022603 2.780013 0.601240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0004603 0.6904586 0.5926638 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2591457247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000059 -0.000169 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.358073103729E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000538418 0.000533956 0.000988419 2 6 -0.000250367 -0.000245675 -0.000044878 3 6 0.000325189 -0.000197738 0.000098403 4 6 0.000660275 0.001072339 -0.001572399 5 1 -0.000003366 -0.000014346 0.000003369 6 1 0.000023967 -0.000004292 0.000029943 7 6 0.000062604 0.000037714 0.000031827 8 6 0.000156599 0.000008761 0.000090458 9 1 -0.000074930 0.000031864 -0.000044728 10 6 -0.000038803 0.000126393 -0.000009223 11 6 -0.000003630 -0.000143952 -0.000026252 12 1 0.000005801 0.000003633 -0.000049602 13 1 0.000002575 -0.000017312 0.000008830 14 1 -0.000009162 0.000016465 0.000013936 15 16 -0.000767137 -0.000888399 0.001538374 16 8 0.000754397 -0.000315570 -0.001064068 17 8 -0.000171024 0.000015163 -0.000039629 18 1 -0.000112882 0.000011267 0.000004611 19 1 -0.000021689 -0.000030272 0.000042608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572399 RMS 0.000450618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001875370 RMS 0.000265448 Search for a local minimum. Step number 14 out of a maximum of 97 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= -2.75D-06 DEPred=-3.19D-06 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 5.0454D-01 3.3257D-02 Trust test= 8.63D-01 RLast= 1.11D-02 DXMaxT set to 3.00D-01 ITU= 1 1 -1 1 1 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00609 0.01244 0.01516 0.01699 0.01838 Eigenvalues --- 0.02037 0.02097 0.02114 0.02117 0.02178 Eigenvalues --- 0.02458 0.03404 0.04065 0.04681 0.05814 Eigenvalues --- 0.09888 0.11546 0.13594 0.14784 0.15792 Eigenvalues --- 0.15986 0.16000 0.16001 0.16334 0.20610 Eigenvalues --- 0.21985 0.22153 0.23211 0.24365 0.26722 Eigenvalues --- 0.30274 0.32369 0.32746 0.32798 0.33289 Eigenvalues --- 0.34215 0.34830 0.34922 0.34996 0.35024 Eigenvalues --- 0.38697 0.41338 0.43197 0.45216 0.45861 Eigenvalues --- 0.47290 0.56993 0.68115 0.884791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.09417253D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87682 0.23796 -0.04831 -0.06647 Iteration 1 RMS(Cart)= 0.00121840 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59206 0.00024 0.00009 0.00051 0.00060 2.59266 R2 2.04882 0.00004 0.00000 0.00010 0.00010 2.04892 R3 3.85572 0.00129 0.00000 0.00000 0.00000 3.85572 R4 2.04873 -0.00004 0.00006 -0.00022 -0.00016 2.04857 R5 2.75804 -0.00017 0.00002 -0.00031 -0.00029 2.75775 R6 2.75554 -0.00005 0.00006 -0.00028 -0.00021 2.75533 R7 2.58929 -0.00057 -0.00061 -0.00014 -0.00075 2.58854 R8 2.76290 -0.00015 -0.00007 -0.00022 -0.00029 2.76260 R9 2.04393 -0.00004 -0.00006 0.00002 -0.00004 2.04388 R10 4.53534 -0.00188 0.00000 0.00000 0.00000 4.53534 R11 2.04792 -0.00007 -0.00007 -0.00020 -0.00027 2.04765 R12 2.06099 -0.00001 0.00001 -0.00011 -0.00010 2.06089 R13 2.55908 0.00006 0.00011 -0.00003 0.00009 2.55917 R14 2.55857 0.00004 0.00011 -0.00006 0.00005 2.55862 R15 2.05821 0.00000 0.00001 -0.00001 0.00000 2.05821 R16 2.73677 -0.00007 0.00005 -0.00043 -0.00038 2.73639 R17 2.05989 0.00001 0.00002 -0.00001 0.00001 2.05990 R18 2.05507 0.00001 0.00002 -0.00001 0.00001 2.05508 R19 2.74670 0.00005 0.00014 -0.00023 -0.00009 2.74661 R20 2.69537 -0.00017 0.00005 -0.00029 -0.00024 2.69513 A1 2.16167 -0.00003 -0.00001 -0.00021 -0.00023 2.16144 A2 1.68383 -0.00022 -0.00006 0.00074 0.00068 1.68451 A3 2.13010 0.00004 0.00003 -0.00009 -0.00006 2.13004 A4 1.45798 -0.00002 -0.00025 -0.00080 -0.00105 1.45692 A5 1.97908 0.00000 0.00009 0.00014 0.00022 1.97930 A6 1.71139 0.00023 -0.00028 0.00097 0.00069 1.71208 A7 2.10904 -0.00021 0.00013 0.00001 0.00013 2.10917 A8 2.10314 0.00018 -0.00007 -0.00010 -0.00017 2.10297 A9 2.06284 0.00002 0.00000 0.00008 0.00008 2.06292 A10 2.12395 -0.00013 0.00012 0.00001 0.00013 2.12408 A11 2.05001 0.00007 0.00004 0.00001 0.00004 2.05005 A12 2.10291 0.00005 -0.00016 -0.00002 -0.00018 2.10273 A13 2.13025 -0.00006 -0.00029 -0.00036 -0.00065 2.12959 A14 2.15281 -0.00006 -0.00012 -0.00028 -0.00040 2.15242 A15 1.94940 0.00011 0.00009 0.00086 0.00094 1.95034 A16 2.04204 0.00003 0.00005 0.00017 0.00022 2.04225 A17 2.12413 -0.00005 -0.00001 -0.00009 -0.00011 2.12402 A18 2.11696 0.00002 -0.00003 -0.00008 -0.00011 2.11685 A19 2.12277 -0.00004 0.00000 -0.00004 -0.00004 2.12273 A20 2.04123 0.00003 -0.00002 0.00028 0.00026 2.04150 A21 2.11900 0.00001 0.00002 -0.00023 -0.00022 2.11878 A22 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A23 2.12148 -0.00002 -0.00005 -0.00023 -0.00028 2.12121 A24 2.05293 0.00002 0.00005 0.00022 0.00027 2.05321 A25 2.09740 0.00000 -0.00002 0.00005 0.00003 2.09743 A26 2.12754 -0.00001 -0.00003 -0.00024 -0.00027 2.12727 A27 2.05825 0.00002 0.00005 0.00019 0.00024 2.05849 A28 2.25400 0.00017 0.00010 0.00119 0.00129 2.25530 A29 2.13994 -0.00030 -0.00012 0.00044 0.00033 2.14026 D1 -0.41145 -0.00004 0.00046 -0.00091 -0.00045 -0.41190 D2 2.86961 0.00000 -0.00005 -0.00080 -0.00085 2.86876 D3 1.09902 -0.00021 0.00012 -0.00140 -0.00128 1.09774 D4 -1.90310 -0.00017 -0.00039 -0.00129 -0.00169 -1.90479 D5 2.90954 -0.00007 -0.00025 0.00025 0.00000 2.90954 D6 -0.09258 -0.00004 -0.00076 0.00036 -0.00041 -0.09298 D7 -0.98999 0.00004 -0.00046 0.00198 0.00152 -0.98847 D8 1.16484 0.00003 -0.00050 0.00168 0.00118 1.16602 D9 3.13357 0.00001 -0.00042 0.00167 0.00125 3.13482 D10 -0.00291 -0.00002 -0.00030 0.00118 0.00087 -0.00204 D11 -3.02441 0.00002 -0.00031 0.00122 0.00092 -3.02349 D12 3.00235 -0.00005 0.00019 0.00106 0.00125 3.00361 D13 -0.01914 0.00000 0.00019 0.00111 0.00130 -0.01785 D14 -0.11500 -0.00004 0.00043 -0.00102 -0.00059 -0.11559 D15 3.03796 -0.00003 0.00026 -0.00046 -0.00020 3.03776 D16 -3.12074 0.00001 -0.00007 -0.00092 -0.00099 -3.12173 D17 0.03222 0.00003 -0.00024 -0.00035 -0.00060 0.03162 D18 -3.03719 0.00003 -0.00038 0.00082 0.00043 -3.03676 D19 0.46939 0.00007 0.00076 -0.00013 0.00063 0.47003 D20 -0.01928 -0.00001 -0.00037 0.00077 0.00040 -0.01888 D21 -2.79588 0.00003 0.00078 -0.00017 0.00060 -2.79528 D22 -0.00559 -0.00002 -0.00008 -0.00117 -0.00125 -0.00684 D23 -3.12692 -0.00004 0.00002 -0.00147 -0.00145 -3.12837 D24 -3.02861 0.00004 -0.00011 -0.00113 -0.00123 -3.02984 D25 0.13325 0.00002 -0.00001 -0.00143 -0.00143 0.13182 D26 -0.01977 -0.00002 0.00018 -0.00041 -0.00023 -0.02000 D27 3.12330 -0.00002 0.00031 -0.00056 -0.00025 3.12305 D28 3.13368 -0.00001 0.00000 0.00017 0.00017 3.13385 D29 -0.00644 -0.00001 0.00013 0.00003 0.00016 -0.00628 D30 0.01893 0.00002 0.00002 0.00043 0.00045 0.01938 D31 -3.12326 0.00001 -0.00012 0.00070 0.00058 -3.12269 D32 3.13936 0.00004 -0.00009 0.00075 0.00066 3.14002 D33 -0.00284 0.00003 -0.00023 0.00102 0.00079 -0.00204 D34 -0.00631 0.00000 -0.00006 0.00039 0.00032 -0.00599 D35 3.13386 -0.00001 -0.00018 0.00053 0.00034 3.13420 D36 3.13586 0.00001 0.00007 0.00013 0.00020 3.13606 D37 -0.00715 0.00001 -0.00005 0.00027 0.00022 -0.00694 D38 -1.81066 0.00001 0.00092 -0.00140 -0.00048 -1.81114 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.005019 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-9.619415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048486 1.619214 1.003819 2 6 0 -0.988266 0.770559 0.708427 3 6 0 -0.784912 -0.674017 0.669568 4 6 0 0.438693 -1.235711 0.921824 5 1 0 -2.395217 2.381373 0.277756 6 1 0 0.928543 1.325037 1.564658 7 6 0 -2.270934 1.298072 0.258508 8 6 0 -1.896972 -1.498948 0.200544 9 1 0 0.618901 -2.295398 0.801854 10 6 0 -3.076491 -0.952068 -0.177447 11 6 0 -3.271004 0.482625 -0.152478 12 1 0 -1.740967 -2.576785 0.186801 13 1 0 -3.910629 -1.569759 -0.510441 14 1 0 -4.234687 0.871873 -0.472575 15 16 0 1.630363 -0.215729 -0.894645 16 8 0 1.203506 1.144075 -0.609633 17 8 0 2.907071 -0.820105 -0.697691 18 1 0 1.190470 -0.768910 1.547166 19 1 0 -0.017232 2.688034 0.835058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371979 0.000000 3 C 2.462760 1.459336 0.000000 4 C 2.882634 2.471208 1.369797 0.000000 5 H 2.660777 2.181676 3.475918 4.639953 0.000000 6 H 1.084243 2.171344 2.780887 2.685259 3.717438 7 C 2.457301 1.458058 2.503270 3.768570 1.090577 8 C 3.762046 2.496869 1.461907 2.458632 3.912940 9 H 3.961105 3.462919 2.148737 1.081576 5.588539 10 C 4.215728 2.848315 2.458878 3.693964 3.432663 11 C 3.694302 2.456615 2.862557 4.227133 2.134794 12 H 4.634228 3.470355 2.183491 2.662641 5.001964 13 H 5.304443 3.937376 3.459028 4.591249 4.304552 14 H 4.591713 3.456050 3.949077 5.312884 2.495042 15 S 3.077908 3.224876 2.913820 2.400000 4.932014 16 O 2.040357 2.584698 2.982553 2.931498 3.907579 17 O 4.125157 4.436331 3.939731 2.981350 6.270185 18 H 2.702312 2.796487 2.163636 1.083570 4.938910 19 H 1.084054 2.153056 3.452550 3.951097 2.461593 6 7 8 9 10 6 H 0.000000 7 C 3.455923 0.000000 8 C 4.221283 2.822503 0.000000 9 H 3.712856 4.643210 2.706570 0.000000 10 C 4.925489 2.429426 1.353964 4.052097 0.000000 11 C 4.614587 1.354254 2.437051 4.874374 1.448034 12 H 4.924327 3.911588 1.089155 2.454882 2.134480 13 H 6.008616 3.391804 2.136663 4.771301 1.090051 14 H 5.569077 2.138330 3.396879 5.934062 2.180660 15 S 2.985746 4.340676 3.910011 2.868134 4.817784 16 O 2.199067 3.584567 4.153904 3.763514 4.785288 17 O 3.692483 5.675625 4.934216 3.108191 6.007586 18 H 2.110338 4.232537 3.446541 1.792303 4.605952 19 H 1.812337 2.709903 4.633232 5.023979 4.861540 11 12 13 14 15 11 C 0.000000 12 H 3.437457 0.000000 13 H 2.179343 2.491521 0.000000 14 H 1.087502 4.306583 2.463333 0.000000 15 S 5.006187 4.255582 5.716957 5.979953 0.000000 16 O 4.546180 4.811344 5.790433 5.446726 1.453446 17 O 6.337427 5.047030 6.861346 7.342900 1.426199 18 H 4.935573 3.703017 5.558445 6.016964 2.542038 19 H 4.052911 5.577617 5.924331 4.774440 3.760090 16 17 18 19 16 O 0.000000 17 O 2.601517 0.000000 18 H 2.882961 2.826433 0.000000 19 H 2.441545 4.817458 3.730429 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069529 1.736581 0.874583 2 6 0 -0.873751 0.804027 0.524025 3 6 0 -0.597157 -0.623430 0.648615 4 6 0 0.605332 -1.085673 1.114122 5 1 0 -2.283685 2.282930 -0.240594 6 1 0 0.876371 1.546103 1.573373 7 6 0 -2.105545 1.211603 -0.141181 8 6 0 -1.591958 -1.551982 0.114449 9 1 0 0.851634 -2.138817 1.119442 10 6 0 -2.732656 -1.112651 -0.467801 11 6 0 -2.998097 0.304317 -0.603983 12 1 0 -1.383471 -2.615469 0.223028 13 1 0 -3.481505 -1.806446 -0.850013 14 1 0 -3.925705 0.605044 -1.085405 15 16 0 1.986890 -0.155812 -0.614073 16 8 0 1.459143 1.195011 -0.517801 17 8 0 3.251655 -0.662043 -0.192002 18 1 0 1.239425 -0.521674 1.787884 19 1 0 -0.023864 2.780827 0.598899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0007867 0.6903741 0.5924946 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2573612076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000224 0.000039 -0.000067 Ang= 0.03 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) = -0.358177709501E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000732788 0.000266083 0.000975067 2 6 -0.000000189 0.000081544 0.000043904 3 6 0.000024494 -0.000024813 0.000006747 4 6 0.000979246 0.000875147 -0.001506241 5 1 0.000009235 0.000012420 -0.000006548 6 1 -0.000002875 0.000012193 0.000023530 7 6 0.000007594 0.000021921 0.000016951 8 6 0.000026263 -0.000048702 0.000023809 9 1 0.000011524 -0.000003507 -0.000007751 10 6 -0.000039035 -0.000005932 -0.000011533 11 6 -0.000030793 -0.000000362 -0.000019560 12 1 0.000013552 -0.000000525 -0.000023559 13 1 -0.000009705 -0.000000965 -0.000007896 14 1 -0.000019370 0.000001148 0.000006504 15 16 -0.000869993 -0.000886945 0.001542635 16 8 0.000764139 -0.000322228 -0.001069338 17 8 -0.000108513 0.000036433 -0.000032766 18 1 -0.000007283 0.000000202 0.000022684 19 1 -0.000015503 -0.000013112 0.000023361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001542635 RMS 0.000446077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001883833 RMS 0.000252684 Search for a local minimum. Step number 15 out of a maximum of 97 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= -1.05D-06 DEPred=-9.62D-07 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-03 DXNew= 5.0454D-01 1.7884D-02 Trust test= 1.09D+00 RLast= 5.96D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 -1 1 1 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00604 0.01109 0.01512 0.01674 0.01847 Eigenvalues --- 0.02022 0.02102 0.02116 0.02119 0.02184 Eigenvalues --- 0.02415 0.03082 0.03894 0.04865 0.05948 Eigenvalues --- 0.10014 0.11759 0.13926 0.14813 0.15880 Eigenvalues --- 0.15974 0.16000 0.16002 0.16432 0.20229 Eigenvalues --- 0.21978 0.22059 0.23170 0.24355 0.27031 Eigenvalues --- 0.30897 0.32209 0.32652 0.32825 0.33216 Eigenvalues --- 0.34670 0.34890 0.34926 0.35025 0.35056 Eigenvalues --- 0.38411 0.41390 0.43686 0.45769 0.47214 Eigenvalues --- 0.48331 0.57411 0.69606 0.877551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.73506769D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27448 -0.22536 -0.08567 0.02151 0.01503 Iteration 1 RMS(Cart)= 0.00084861 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59266 -0.00008 0.00007 -0.00012 -0.00005 2.59262 R2 2.04892 0.00001 0.00002 0.00002 0.00004 2.04896 R3 3.85572 0.00127 0.00000 0.00000 0.00000 3.85572 R4 2.04857 -0.00002 -0.00007 -0.00003 -0.00010 2.04847 R5 2.75775 -0.00003 -0.00008 0.00014 0.00006 2.75780 R6 2.75533 0.00001 -0.00007 0.00008 0.00001 2.75534 R7 2.58854 0.00000 -0.00003 0.00002 -0.00001 2.58853 R8 2.76260 0.00002 -0.00005 0.00009 0.00003 2.76263 R9 2.04388 0.00001 0.00000 0.00003 0.00004 2.04392 R10 4.53534 -0.00188 0.00000 0.00000 0.00000 4.53534 R11 2.04765 0.00001 -0.00006 0.00002 -0.00004 2.04761 R12 2.06089 0.00001 -0.00003 0.00004 0.00001 2.06090 R13 2.55917 0.00007 -0.00002 0.00020 0.00017 2.55934 R14 2.55862 0.00008 -0.00003 0.00022 0.00019 2.55881 R15 2.05821 0.00000 0.00000 0.00001 0.00001 2.05822 R16 2.73639 0.00006 -0.00012 0.00014 0.00002 2.73641 R17 2.05990 0.00001 0.00000 0.00005 0.00004 2.05994 R18 2.05508 0.00002 0.00000 0.00006 0.00006 2.05514 R19 2.74661 0.00002 -0.00011 0.00004 -0.00007 2.74654 R20 2.69513 -0.00012 -0.00010 -0.00015 -0.00024 2.69488 A1 2.16144 -0.00001 -0.00007 0.00003 -0.00003 2.16140 A2 1.68451 -0.00023 0.00015 0.00025 0.00040 1.68491 A3 2.13004 0.00002 -0.00001 -0.00008 -0.00010 2.12994 A4 1.45692 0.00001 -0.00036 0.00010 -0.00026 1.45666 A5 1.97930 -0.00001 0.00005 -0.00005 0.00001 1.97931 A6 1.71208 0.00020 0.00034 0.00023 0.00057 1.71265 A7 2.10917 -0.00020 -0.00001 -0.00015 -0.00015 2.10902 A8 2.10297 0.00016 -0.00003 0.00012 0.00009 2.10306 A9 2.06292 0.00004 0.00003 0.00002 0.00005 2.06297 A10 2.12408 -0.00012 0.00002 -0.00007 -0.00005 2.12402 A11 2.05005 0.00002 -0.00001 0.00003 0.00003 2.05008 A12 2.10273 0.00009 0.00000 0.00002 0.00002 2.10275 A13 2.12959 0.00002 -0.00011 0.00003 -0.00008 2.12951 A14 2.15242 -0.00002 -0.00009 -0.00010 -0.00020 2.15222 A15 1.95034 0.00000 0.00025 0.00002 0.00026 1.95061 A16 2.04225 0.00001 0.00006 -0.00005 0.00001 2.04226 A17 2.12402 -0.00003 -0.00003 -0.00001 -0.00004 2.12398 A18 2.11685 0.00002 -0.00003 0.00006 0.00003 2.11688 A19 2.12273 -0.00003 -0.00001 -0.00004 -0.00005 2.12268 A20 2.04150 0.00001 0.00008 -0.00002 0.00006 2.04156 A21 2.11878 0.00002 -0.00007 0.00007 -0.00001 2.11878 A22 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A23 2.12121 0.00001 -0.00007 0.00003 -0.00004 2.12117 A24 2.05321 -0.00001 0.00007 -0.00004 0.00003 2.05324 A25 2.09743 0.00000 0.00002 -0.00001 0.00001 2.09744 A26 2.12727 0.00001 -0.00008 0.00003 -0.00005 2.12722 A27 2.05849 0.00000 0.00006 -0.00002 0.00004 2.05853 A28 2.25530 0.00005 0.00042 0.00035 0.00077 2.25607 A29 2.14026 -0.00028 0.00018 -0.00002 0.00016 2.14043 D1 -0.41190 -0.00003 -0.00010 -0.00063 -0.00073 -0.41263 D2 2.86876 0.00000 0.00000 -0.00063 -0.00064 2.86812 D3 1.09774 -0.00017 -0.00044 -0.00035 -0.00079 1.09695 D4 -1.90479 -0.00013 -0.00034 -0.00035 -0.00069 -1.90548 D5 2.90954 -0.00008 0.00008 0.00007 0.00015 2.90969 D6 -0.09298 -0.00004 0.00018 0.00007 0.00025 -0.09274 D7 -0.98847 0.00001 0.00058 -0.00002 0.00056 -0.98791 D8 1.16602 0.00002 0.00048 0.00001 0.00049 1.16650 D9 3.13482 0.00000 0.00047 -0.00004 0.00043 3.13525 D10 -0.00204 -0.00002 0.00045 0.00059 0.00104 -0.00100 D11 -3.02349 0.00001 0.00039 0.00072 0.00111 -3.02238 D12 3.00361 -0.00005 0.00035 0.00060 0.00095 3.00456 D13 -0.01785 -0.00001 0.00029 0.00073 0.00102 -0.01683 D14 -0.11559 -0.00003 -0.00037 0.00000 -0.00037 -0.11596 D15 3.03776 -0.00003 -0.00021 -0.00032 -0.00053 3.03723 D16 -3.12173 0.00002 -0.00027 0.00001 -0.00026 -3.12199 D17 0.03162 0.00003 -0.00011 -0.00031 -0.00042 0.03120 D18 -3.03676 0.00003 0.00023 -0.00015 0.00008 -3.03668 D19 0.47003 0.00004 0.00003 0.00003 0.00006 0.47008 D20 -0.01888 -0.00001 0.00029 -0.00028 0.00001 -0.01887 D21 -2.79528 0.00000 0.00009 -0.00010 -0.00001 -2.79529 D22 -0.00684 -0.00001 -0.00029 -0.00066 -0.00095 -0.00780 D23 -3.12837 -0.00002 -0.00033 -0.00098 -0.00130 -3.12967 D24 -3.02984 0.00004 -0.00035 -0.00053 -0.00088 -3.03072 D25 0.13182 0.00002 -0.00039 -0.00084 -0.00123 0.13059 D26 -0.02000 -0.00002 -0.00009 -0.00022 -0.00031 -0.02031 D27 3.12305 -0.00001 -0.00013 -0.00004 -0.00017 3.12288 D28 3.13385 -0.00002 0.00007 -0.00055 -0.00047 3.13338 D29 -0.00628 -0.00001 0.00003 -0.00037 -0.00033 -0.00662 D30 0.01938 0.00002 0.00009 0.00015 0.00024 0.01962 D31 -3.12269 0.00000 0.00020 -0.00007 0.00013 -3.12255 D32 3.14002 0.00003 0.00013 0.00047 0.00061 3.14063 D33 -0.00204 0.00002 0.00024 0.00026 0.00050 -0.00155 D34 -0.00599 0.00000 0.00010 0.00031 0.00041 -0.00558 D35 3.13420 -0.00001 0.00014 0.00014 0.00028 3.13448 D36 3.13606 0.00001 0.00000 0.00052 0.00052 3.13658 D37 -0.00694 0.00001 0.00004 0.00034 0.00039 -0.00655 D38 -1.81114 -0.00002 -0.00065 -0.00024 -0.00089 -1.81203 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003444 0.001800 NO RMS Displacement 0.000849 0.001200 YES Predicted change in Energy=-1.773984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048542 1.619428 1.003268 2 6 0 -0.988362 0.770798 0.708458 3 6 0 -0.784848 -0.673786 0.669630 4 6 0 0.438699 -1.235309 0.922518 5 1 0 -2.395714 2.381474 0.278500 6 1 0 0.928580 1.325392 1.564255 7 6 0 -2.271259 1.298193 0.259034 8 6 0 -1.896543 -1.498830 0.199890 9 1 0 0.619067 -2.294985 0.802509 10 6 0 -3.076335 -0.952057 -0.177763 11 6 0 -3.271309 0.482569 -0.151956 12 1 0 -1.740024 -2.576584 0.184978 13 1 0 -3.910252 -1.569855 -0.511181 14 1 0 -4.235232 0.871728 -0.471538 15 16 0 1.630491 -0.216380 -0.894462 16 8 0 1.204001 1.143539 -0.609649 17 8 0 2.906687 -0.821806 -0.698344 18 1 0 1.189911 -0.768291 1.548344 19 1 0 -0.017378 2.688193 0.834578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371953 0.000000 3 C 2.462658 1.459366 0.000000 4 C 2.882406 2.471192 1.369791 0.000000 5 H 2.660901 2.181692 3.475987 4.640019 0.000000 6 H 1.084265 2.171320 2.780810 2.684958 3.717446 7 C 2.457347 1.458064 2.503339 3.768649 1.090581 8 C 3.761955 2.496927 1.461923 2.458656 3.913069 9 H 3.960862 3.462903 2.148702 1.081595 5.588627 10 C 4.215711 2.848376 2.458947 3.694092 3.432761 11 C 3.694374 2.456671 2.862630 4.227264 2.134899 12 H 4.634121 3.470446 2.183549 2.662671 5.002100 13 H 5.304444 3.937463 3.459104 4.591382 4.304698 14 H 4.591822 3.456116 3.949181 5.313062 2.495138 15 S 3.078008 3.225254 2.913669 2.400000 4.933054 16 O 2.040357 2.585111 2.982406 2.931236 3.908867 17 O 4.126027 4.436991 3.939632 2.981467 6.271418 18 H 2.702042 2.796261 2.163502 1.083551 4.938647 19 H 1.084003 2.152933 3.452408 3.950900 2.461663 6 7 8 9 10 6 H 0.000000 7 C 3.455910 0.000000 8 C 4.221261 2.822631 0.000000 9 H 3.712571 4.643304 2.706530 0.000000 10 C 4.925520 2.429519 1.354065 4.052207 0.000000 11 C 4.614629 1.354346 2.437154 4.874509 1.448045 12 H 4.924355 3.911724 1.089162 2.454782 2.134571 13 H 6.008676 3.391935 2.136747 4.771406 1.090073 14 H 5.569131 2.138410 3.397032 5.934263 2.180719 15 S 2.985805 4.341445 3.909253 2.867627 4.817582 16 O 2.198815 3.585521 4.153414 3.762949 4.785324 17 O 3.693606 5.676451 4.933175 3.107414 6.007040 18 H 2.109990 4.232301 3.446478 1.792463 4.605873 19 H 1.812317 2.709859 4.633061 5.023759 4.861427 11 12 13 14 15 11 C 0.000000 12 H 3.437554 0.000000 13 H 2.179389 2.491591 0.000000 14 H 1.087531 4.306730 2.463435 0.000000 15 S 5.006745 4.253954 5.716523 5.980765 0.000000 16 O 4.546951 4.810201 5.790318 5.447771 1.453408 17 O 6.337789 5.044941 6.860413 7.343467 1.426071 18 H 4.935398 3.703135 5.558399 6.016790 2.542836 19 H 4.052912 5.577398 5.924231 4.774492 3.760532 16 17 18 19 16 O 0.000000 17 O 2.601844 0.000000 18 H 2.883093 2.828036 0.000000 19 H 2.442030 4.818724 3.730187 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069013 1.737326 0.873332 2 6 0 -0.874182 0.804390 0.523663 3 6 0 -0.596964 -0.622923 0.648871 4 6 0 0.605511 -1.084365 1.115187 5 1 0 -2.285075 2.282429 -0.240904 6 1 0 0.875853 1.547539 1.572347 7 6 0 -2.106384 1.211211 -0.141264 8 6 0 -1.590978 -1.552164 0.114393 9 1 0 0.852325 -2.137407 1.120906 10 6 0 -2.732118 -1.113530 -0.467750 11 6 0 -2.998594 0.303275 -0.603719 12 1 0 -1.381476 -2.615526 0.222300 13 1 0 -3.480445 -1.807853 -0.850089 14 1 0 -3.926594 0.603449 -1.084798 15 16 0 1.987049 -0.155804 -0.613722 16 8 0 1.459238 1.195001 -0.518147 17 8 0 3.251632 -0.662600 -0.192216 18 1 0 1.238764 -0.519671 1.789127 19 1 0 -0.024926 2.781374 0.597287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0006954 0.6903487 0.5924567 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2531418448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000231 0.000009 -0.000096 Ang= 0.03 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) = -0.358198829940E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737068 0.000280006 0.001055966 2 6 -0.000022610 0.000034441 0.000011530 3 6 -0.000012869 -0.000018213 -0.000008620 4 6 0.000962412 0.000844722 -0.001519978 5 1 0.000003020 0.000001792 -0.000000133 6 1 0.000001402 0.000013740 0.000003369 7 6 -0.000047883 -0.000052550 -0.000026978 8 6 -0.000055158 0.000016969 -0.000018938 9 1 0.000018703 0.000004779 0.000007511 10 6 0.000051300 -0.000033893 0.000022196 11 6 0.000040970 0.000047297 0.000011765 12 1 0.000004197 0.000009827 -0.000004057 13 1 0.000003295 0.000008945 -0.000003563 14 1 -0.000001108 -0.000007713 0.000010849 15 16 -0.000961277 -0.000857900 0.001538939 16 8 0.000773612 -0.000320733 -0.001073375 17 8 -0.000036435 0.000020968 -0.000013196 18 1 0.000014295 -0.000003995 0.000006299 19 1 0.000001201 0.000011512 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538939 RMS 0.000450970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001882392 RMS 0.000250629 Search for a local minimum. Step number 16 out of a maximum of 97 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= -2.11D-07 DEPred=-1.77D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.10D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 -1 1 1 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00601 0.00906 0.01490 0.01646 0.01835 Eigenvalues --- 0.02028 0.02096 0.02117 0.02122 0.02183 Eigenvalues --- 0.02427 0.02995 0.03908 0.04784 0.05929 Eigenvalues --- 0.10062 0.11904 0.14203 0.14541 0.15847 Eigenvalues --- 0.15981 0.16000 0.16003 0.16486 0.20147 Eigenvalues --- 0.21979 0.22025 0.23190 0.24292 0.27110 Eigenvalues --- 0.30579 0.32414 0.32740 0.32888 0.33325 Eigenvalues --- 0.34561 0.34870 0.34939 0.34996 0.35150 Eigenvalues --- 0.39017 0.41411 0.43766 0.45788 0.47256 Eigenvalues --- 0.53883 0.59357 0.69611 0.859161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.97431477D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11385 -0.08447 -0.03031 -0.00186 0.00280 Iteration 1 RMS(Cart)= 0.00035121 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59262 -0.00003 0.00000 0.00008 0.00008 2.59269 R2 2.04896 0.00000 0.00001 0.00000 0.00000 2.04897 R3 3.85572 0.00126 0.00000 0.00000 0.00000 3.85572 R4 2.04847 0.00001 -0.00002 0.00003 0.00002 2.04848 R5 2.75780 -0.00004 0.00000 0.00006 0.00006 2.75787 R6 2.75534 -0.00001 0.00000 0.00001 0.00000 2.75535 R7 2.58853 0.00002 -0.00003 0.00001 -0.00002 2.58851 R8 2.76263 -0.00001 0.00000 0.00000 0.00000 2.76264 R9 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R10 4.53534 -0.00188 0.00000 0.00000 0.00000 4.53534 R11 2.04761 0.00001 -0.00001 0.00003 0.00002 2.04763 R12 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R13 2.55934 -0.00005 0.00002 -0.00012 -0.00010 2.55924 R14 2.55881 -0.00005 0.00002 -0.00012 -0.00010 2.55871 R15 2.05822 -0.00001 0.00000 -0.00003 -0.00002 2.05819 R16 2.73641 0.00002 0.00000 0.00001 0.00001 2.73641 R17 2.05994 -0.00001 0.00000 -0.00001 -0.00001 2.05993 R18 2.05514 0.00000 0.00001 -0.00001 0.00000 2.05513 R19 2.74654 0.00000 -0.00002 -0.00006 -0.00008 2.74646 R20 2.69488 -0.00004 -0.00004 -0.00006 -0.00010 2.69478 A1 2.16140 0.00000 -0.00001 0.00010 0.00009 2.16149 A2 1.68491 -0.00023 0.00005 0.00006 0.00011 1.68502 A3 2.12994 0.00002 -0.00001 -0.00004 -0.00005 2.12989 A4 1.45666 0.00000 -0.00008 0.00004 -0.00004 1.45662 A5 1.97931 -0.00001 0.00000 -0.00007 -0.00007 1.97924 A6 1.71265 0.00019 0.00011 -0.00004 0.00007 1.71272 A7 2.10902 -0.00015 -0.00002 -0.00003 -0.00005 2.10897 A8 2.10306 0.00013 0.00001 0.00007 0.00008 2.10314 A9 2.06297 0.00001 0.00001 -0.00005 -0.00004 2.06293 A10 2.12402 -0.00008 0.00000 -0.00003 -0.00003 2.12399 A11 2.05008 0.00001 0.00000 0.00000 0.00001 2.05009 A12 2.10275 0.00007 0.00000 0.00002 0.00002 2.10277 A13 2.12951 0.00002 -0.00002 0.00011 0.00009 2.12961 A14 2.15222 0.00000 -0.00004 0.00002 -0.00001 2.15221 A15 1.95061 -0.00002 0.00005 -0.00009 -0.00004 1.95057 A16 2.04226 0.00001 0.00001 -0.00004 -0.00003 2.04223 A17 2.12398 -0.00002 -0.00001 0.00002 0.00001 2.12399 A18 2.11688 0.00001 0.00000 0.00002 0.00002 2.11690 A19 2.12268 -0.00002 -0.00001 -0.00001 -0.00001 2.12267 A20 2.04156 0.00000 0.00001 -0.00002 -0.00001 2.04155 A21 2.11878 0.00001 -0.00001 0.00003 0.00003 2.11880 A22 2.10878 0.00001 0.00000 0.00002 0.00002 2.10880 A23 2.12117 0.00000 -0.00001 0.00003 0.00002 2.12119 A24 2.05324 -0.00001 0.00001 -0.00005 -0.00004 2.05320 A25 2.09744 0.00001 0.00000 0.00001 0.00001 2.09745 A26 2.12722 0.00000 -0.00001 0.00003 0.00002 2.12724 A27 2.05853 -0.00001 0.00001 -0.00004 -0.00003 2.05850 A28 2.25607 0.00000 0.00014 0.00007 0.00021 2.25628 A29 2.14043 -0.00033 0.00005 -0.00012 -0.00007 2.14036 D1 -0.41263 -0.00002 -0.00008 -0.00018 -0.00026 -0.41289 D2 2.86812 0.00001 -0.00005 -0.00014 -0.00019 2.86793 D3 1.09695 -0.00018 -0.00014 -0.00009 -0.00023 1.09672 D4 -1.90548 -0.00014 -0.00011 -0.00005 -0.00016 -1.90564 D5 2.90969 -0.00010 0.00003 -0.00011 -0.00008 2.90961 D6 -0.09274 -0.00006 0.00006 -0.00007 -0.00001 -0.09275 D7 -0.98791 0.00000 0.00014 -0.00004 0.00010 -0.98781 D8 1.16650 0.00001 0.00012 0.00006 0.00018 1.16668 D9 3.13525 -0.00001 0.00011 0.00000 0.00010 3.13535 D10 -0.00100 -0.00004 0.00017 0.00027 0.00044 -0.00055 D11 -3.02238 0.00000 0.00016 0.00032 0.00048 -3.02190 D12 3.00456 -0.00006 0.00014 0.00024 0.00038 3.00494 D13 -0.01683 -0.00003 0.00013 0.00029 0.00042 -0.01641 D14 -0.11596 -0.00002 -0.00009 -0.00010 -0.00019 -0.11615 D15 3.03723 -0.00001 -0.00009 -0.00001 -0.00010 3.03714 D16 -3.12199 0.00002 -0.00006 -0.00006 -0.00012 -3.12211 D17 0.03120 0.00003 -0.00006 0.00003 -0.00003 0.03117 D18 -3.03668 0.00002 0.00003 -0.00003 0.00000 -3.03668 D19 0.47008 0.00002 0.00005 -0.00019 -0.00014 0.46994 D20 -0.01887 -0.00002 0.00004 -0.00008 -0.00004 -0.01891 D21 -2.79529 -0.00002 0.00006 -0.00024 -0.00018 -2.79547 D22 -0.00780 0.00000 -0.00012 -0.00039 -0.00051 -0.00830 D23 -3.12967 -0.00001 -0.00015 -0.00041 -0.00056 -3.13023 D24 -3.03072 0.00005 -0.00013 -0.00034 -0.00046 -3.03119 D25 0.13059 0.00004 -0.00016 -0.00036 -0.00052 0.13007 D26 -0.02031 -0.00002 -0.00004 -0.00027 -0.00031 -0.02062 D27 3.12288 -0.00002 -0.00003 -0.00030 -0.00032 3.12255 D28 3.13338 0.00000 -0.00004 -0.00017 -0.00021 3.13317 D29 -0.00662 0.00000 -0.00003 -0.00020 -0.00023 -0.00685 D30 0.01962 0.00001 0.00003 0.00016 0.00019 0.01981 D31 -3.12255 0.00000 0.00003 0.00004 0.00007 -3.12249 D32 3.14063 0.00003 0.00006 0.00018 0.00024 3.14087 D33 -0.00155 0.00001 0.00007 0.00006 0.00012 -0.00143 D34 -0.00558 -0.00001 0.00006 0.00018 0.00023 -0.00534 D35 3.13448 -0.00001 0.00005 0.00020 0.00025 3.13473 D36 3.13658 0.00001 0.00005 0.00030 0.00035 3.13692 D37 -0.00655 0.00001 0.00004 0.00032 0.00036 -0.00619 D38 -1.81203 -0.00002 -0.00020 -0.00029 -0.00049 -1.81252 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001572 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-3.613516D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.372 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0843 -DE/DX = 0.0 ! ! R3 R(1,16) 2.0404 -DE/DX = 0.0013 ! ! R4 R(1,19) 1.084 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4581 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3698 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4619 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0816 -DE/DX = 0.0 ! ! R10 R(4,15) 2.4 -DE/DX = -0.0019 ! ! R11 R(4,18) 1.0836 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3543 -DE/DX = -0.0001 ! ! R14 R(8,10) 1.3541 -DE/DX = -0.0001 ! ! R15 R(8,12) 1.0892 -DE/DX = 0.0 ! ! R16 R(10,11) 1.448 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0875 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4534 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4261 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.8394 -DE/DX = 0.0 ! ! A2 A(2,1,16) 96.5382 -DE/DX = -0.0002 ! ! A3 A(2,1,19) 122.0366 -DE/DX = 0.0 ! ! A4 A(6,1,16) 83.4606 -DE/DX = 0.0 ! ! A5 A(6,1,19) 113.406 -DE/DX = 0.0 ! ! A6 A(16,1,19) 98.1277 -DE/DX = 0.0002 ! ! A7 A(1,2,3) 120.8379 -DE/DX = -0.0001 ! ! A8 A(1,2,7) 120.4965 -DE/DX = 0.0001 ! ! A9 A(3,2,7) 118.1996 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6975 -DE/DX = -0.0001 ! ! A11 A(2,3,8) 117.4608 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4788 -DE/DX = 0.0001 ! ! A13 A(3,4,9) 122.0121 -DE/DX = 0.0 ! ! A14 A(3,4,18) 123.3131 -DE/DX = 0.0 ! ! A15 A(9,4,18) 111.7615 -DE/DX = 0.0 ! ! A16 A(2,7,5) 117.0131 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.695 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.2885 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6206 -DE/DX = 0.0 ! ! A20 A(3,8,12) 116.9726 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3969 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.8242 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.5339 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.6418 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.1742 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.8806 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.9451 -DE/DX = 0.0 ! ! A28 A(16,15,17) 129.2634 -DE/DX = 0.0 ! ! A29 A(1,16,15) 122.6374 -DE/DX = -0.0003 ! ! D1 D(6,1,2,3) -23.6422 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 164.3312 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 62.8508 -DE/DX = -0.0002 ! ! D4 D(16,1,2,7) -109.1758 -DE/DX = -0.0001 ! ! D5 D(19,1,2,3) 166.7131 -DE/DX = -0.0001 ! ! D6 D(19,1,2,7) -5.3135 -DE/DX = -0.0001 ! ! D7 D(2,1,16,15) -56.603 -DE/DX = 0.0 ! ! D8 D(6,1,16,15) 66.8357 -DE/DX = 0.0 ! ! D9 D(19,1,16,15) 179.6367 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -0.057 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -173.1697 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 172.1484 -DE/DX = -0.0001 ! ! D13 D(7,2,3,8) -0.9643 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -6.644 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 174.0207 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -178.8771 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 1.7876 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -173.9891 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 26.9336 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -1.0813 -DE/DX = 0.0 ! ! D21 D(8,3,4,18) -160.1586 -DE/DX = 0.0 ! ! D22 D(2,3,8,10) -0.4467 -DE/DX = 0.0 ! ! D23 D(2,3,8,12) -179.317 -DE/DX = 0.0 ! ! D24 D(4,3,8,10) -173.6476 -DE/DX = 0.0 ! ! D25 D(4,3,8,12) 7.4821 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) -1.1636 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) 178.9278 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.5293 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.3793 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) 1.1242 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) -178.9092 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) 179.9446 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) -0.0888 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.3195 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.5927 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) 179.7126 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.3752 -DE/DX = 0.0 ! ! D38 D(17,15,16,1) -103.8218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048542 1.619428 1.003268 2 6 0 -0.988362 0.770798 0.708458 3 6 0 -0.784848 -0.673786 0.669630 4 6 0 0.438699 -1.235309 0.922518 5 1 0 -2.395714 2.381474 0.278500 6 1 0 0.928580 1.325392 1.564255 7 6 0 -2.271259 1.298193 0.259034 8 6 0 -1.896543 -1.498830 0.199890 9 1 0 0.619067 -2.294985 0.802509 10 6 0 -3.076335 -0.952057 -0.177763 11 6 0 -3.271309 0.482569 -0.151956 12 1 0 -1.740024 -2.576584 0.184978 13 1 0 -3.910252 -1.569855 -0.511181 14 1 0 -4.235232 0.871728 -0.471538 15 16 0 1.630491 -0.216380 -0.894462 16 8 0 1.204001 1.143539 -0.609649 17 8 0 2.906687 -0.821806 -0.698344 18 1 0 1.189911 -0.768291 1.548344 19 1 0 -0.017378 2.688193 0.834578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371953 0.000000 3 C 2.462658 1.459366 0.000000 4 C 2.882406 2.471192 1.369791 0.000000 5 H 2.660901 2.181692 3.475987 4.640019 0.000000 6 H 1.084265 2.171320 2.780810 2.684958 3.717446 7 C 2.457347 1.458064 2.503339 3.768649 1.090581 8 C 3.761955 2.496927 1.461923 2.458656 3.913069 9 H 3.960862 3.462903 2.148702 1.081595 5.588627 10 C 4.215711 2.848376 2.458947 3.694092 3.432761 11 C 3.694374 2.456671 2.862630 4.227264 2.134899 12 H 4.634121 3.470446 2.183549 2.662671 5.002100 13 H 5.304444 3.937463 3.459104 4.591382 4.304698 14 H 4.591822 3.456116 3.949181 5.313062 2.495138 15 S 3.078008 3.225254 2.913669 2.400000 4.933054 16 O 2.040357 2.585111 2.982406 2.931236 3.908867 17 O 4.126027 4.436991 3.939632 2.981467 6.271418 18 H 2.702042 2.796261 2.163502 1.083551 4.938647 19 H 1.084003 2.152933 3.452408 3.950900 2.461663 6 7 8 9 10 6 H 0.000000 7 C 3.455910 0.000000 8 C 4.221261 2.822631 0.000000 9 H 3.712571 4.643304 2.706530 0.000000 10 C 4.925520 2.429519 1.354065 4.052207 0.000000 11 C 4.614629 1.354346 2.437154 4.874509 1.448045 12 H 4.924355 3.911724 1.089162 2.454782 2.134571 13 H 6.008676 3.391935 2.136747 4.771406 1.090073 14 H 5.569131 2.138410 3.397032 5.934263 2.180719 15 S 2.985805 4.341445 3.909253 2.867627 4.817582 16 O 2.198815 3.585521 4.153414 3.762949 4.785324 17 O 3.693606 5.676451 4.933175 3.107414 6.007040 18 H 2.109990 4.232301 3.446478 1.792463 4.605873 19 H 1.812317 2.709859 4.633061 5.023759 4.861427 11 12 13 14 15 11 C 0.000000 12 H 3.437554 0.000000 13 H 2.179389 2.491591 0.000000 14 H 1.087531 4.306730 2.463435 0.000000 15 S 5.006745 4.253954 5.716523 5.980765 0.000000 16 O 4.546951 4.810201 5.790318 5.447771 1.453408 17 O 6.337789 5.044941 6.860413 7.343467 1.426071 18 H 4.935398 3.703135 5.558399 6.016790 2.542836 19 H 4.052912 5.577398 5.924231 4.774492 3.760532 16 17 18 19 16 O 0.000000 17 O 2.601844 0.000000 18 H 2.883093 2.828036 0.000000 19 H 2.442030 4.818724 3.730187 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069013 1.737326 0.873332 2 6 0 -0.874182 0.804390 0.523663 3 6 0 -0.596964 -0.622923 0.648871 4 6 0 0.605511 -1.084365 1.115187 5 1 0 -2.285075 2.282429 -0.240904 6 1 0 0.875853 1.547539 1.572347 7 6 0 -2.106384 1.211211 -0.141264 8 6 0 -1.590978 -1.552164 0.114393 9 1 0 0.852325 -2.137407 1.120906 10 6 0 -2.732118 -1.113530 -0.467750 11 6 0 -2.998594 0.303275 -0.603719 12 1 0 -1.381476 -2.615526 0.222300 13 1 0 -3.480445 -1.807853 -0.850089 14 1 0 -3.926594 0.603449 -1.084798 15 16 0 1.987049 -0.155804 -0.613722 16 8 0 1.459238 1.195001 -0.518147 17 8 0 3.251632 -0.662600 -0.192216 18 1 0 1.238764 -0.519671 1.789127 19 1 0 -0.024926 2.781374 0.597287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0006954 0.6903487 0.5924567 ********************************************************************** 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 -- -1.17098 -1.10101 -1.08362 -1.01716 -0.99092 Alpha occ. eigenvalues -- -0.90442 -0.84735 -0.77456 -0.74881 -0.71694 Alpha occ. eigenvalues -- -0.63565 -0.61246 -0.59252 -0.56333 -0.54605 Alpha occ. eigenvalues -- -0.54124 -0.52997 -0.51889 -0.51220 -0.49638 Alpha occ. eigenvalues -- -0.48136 -0.45668 -0.44609 -0.43493 -0.42944 Alpha occ. eigenvalues -- -0.40009 -0.37906 -0.34469 -0.31180 Alpha virt. eigenvalues -- -0.03593 -0.01586 0.02123 0.03144 0.04112 Alpha virt. eigenvalues -- 0.08951 0.10073 0.14021 0.14170 0.15787 Alpha virt. eigenvalues -- 0.16712 0.18127 0.18713 0.19129 0.20477 Alpha virt. eigenvalues -- 0.20666 0.21080 0.21182 0.21391 0.22124 Alpha virt. eigenvalues -- 0.22272 0.22418 0.23615 0.27786 0.28735 Alpha virt. eigenvalues -- 0.29286 0.29883 0.32967 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17098 -1.10101 -1.08362 -1.01716 -0.99092 1 1 C 1S 0.03652 0.20293 -0.02008 -0.35592 0.29615 2 1PX 0.00796 -0.05252 0.04481 0.05042 -0.08877 3 1PY -0.02308 -0.07867 0.00915 0.08745 -0.01340 4 1PZ -0.00456 -0.03000 -0.00402 0.00540 -0.03712 5 2 C 1S 0.04260 0.37344 -0.13905 -0.29699 0.27378 6 1PX 0.01986 -0.00841 0.05407 -0.17224 -0.04784 7 1PY -0.01077 -0.05447 0.03382 -0.02674 0.20747 8 1PZ 0.00176 -0.02255 0.01824 -0.07497 -0.03538 9 3 C 1S 0.06068 0.37149 -0.15255 -0.26881 -0.32301 10 1PX 0.02732 -0.03550 0.05251 -0.15207 -0.04199 11 1PY 0.00730 0.04545 -0.00074 -0.06994 0.19062 12 1PZ -0.00134 -0.03209 0.02120 -0.06588 -0.00600 13 4 C 1S 0.08315 0.17310 -0.05231 -0.29760 -0.31053 14 1PX 0.01433 -0.08849 0.03130 0.07099 0.10499 15 1PY 0.02617 0.04728 0.00175 -0.06617 0.01136 16 1PZ -0.02445 -0.03515 0.00976 0.01893 0.04155 17 5 H 1S 0.00291 0.09236 -0.05429 0.02673 0.18088 18 6 H 1S 0.02921 0.08052 0.00732 -0.15695 0.08988 19 7 C 1S 0.01040 0.29590 -0.17916 0.12517 0.39212 20 1PX 0.00641 0.03372 0.00410 -0.14166 0.02377 21 1PY -0.00431 -0.09615 0.06361 -0.08823 0.00436 22 1PZ 0.00229 0.01642 -0.00031 -0.07166 0.01249 23 8 C 1S 0.01755 0.29461 -0.18540 0.15556 -0.36793 24 1PX 0.00923 -0.00517 0.02383 -0.16077 -0.04754 25 1PY 0.00754 0.10637 -0.05885 0.01859 -0.01251 26 1PZ 0.00304 -0.00332 0.01038 -0.08063 -0.02326 27 9 H 1S 0.03009 0.05254 -0.02502 -0.09955 -0.13906 28 10 C 1S 0.00667 0.27086 -0.19592 0.37660 -0.14616 29 1PX 0.00459 0.07863 -0.04679 0.01762 -0.09351 30 1PY 0.00186 0.05847 -0.03911 0.06144 0.10352 31 1PZ 0.00200 0.03990 -0.02443 0.00932 -0.04722 32 11 C 1S 0.00558 0.26565 -0.19084 0.35598 0.19679 33 1PX 0.00404 0.09406 -0.05693 0.03666 0.05431 34 1PY -0.00077 -0.02000 0.01728 -0.06159 0.13112 35 1PZ 0.00174 0.04827 -0.03003 0.01931 0.02837 36 12 H 1S 0.00670 0.08987 -0.05709 0.04125 -0.16952 37 13 H 1S 0.00114 0.07785 -0.06029 0.14529 -0.05972 38 14 H 1S 0.00086 0.07528 -0.05787 0.13529 0.07930 39 15 S 1S 0.62374 -0.02301 0.04629 0.03535 -0.00879 40 1PX 0.15692 -0.18343 -0.26703 0.00721 0.03663 41 1PY 0.11789 0.13439 0.31064 0.08590 0.01625 42 1PZ 0.12055 -0.01111 -0.04595 -0.04318 -0.01289 43 1D 0 -0.05597 0.00180 -0.01098 -0.01077 -0.00276 44 1D+1 0.02788 -0.01863 -0.02548 0.00259 0.00427 45 1D-1 -0.00841 0.00931 0.01602 0.00088 0.00199 46 1D+2 0.00520 -0.03206 -0.06835 -0.01716 0.00344 47 1D-2 -0.07722 0.00494 -0.00784 -0.00998 -0.00581 48 16 O 1S 0.40118 0.24497 0.57166 0.14011 0.03112 49 1PX 0.10554 -0.01322 0.05128 0.06651 -0.02013 50 1PY -0.21289 -0.06752 -0.16897 -0.04936 0.01626 51 1PZ 0.00904 0.01414 -0.01456 -0.05055 0.01780 52 17 O 1S 0.48275 -0.29125 -0.46523 -0.03464 0.04817 53 1PX -0.23618 0.08544 0.12616 0.01003 -0.00345 54 1PY 0.12195 -0.02871 -0.02465 0.01149 0.00925 55 1PZ -0.06568 0.03623 0.04637 -0.00889 -0.00823 56 18 H 1S 0.05121 0.06339 -0.01379 -0.13588 -0.09584 57 19 H 1S 0.00836 0.06808 -0.00708 -0.12532 0.14040 6 7 8 9 10 O O O O O Eigenvalues -- -0.90442 -0.84735 -0.77456 -0.74881 -0.71694 1 1 C 1S 0.37957 0.25859 -0.15406 -0.09000 0.21778 2 1PX -0.01415 0.10132 -0.03942 -0.13799 0.12266 3 1PY 0.00259 0.03924 -0.18466 -0.04984 0.09437 4 1PZ -0.00034 0.05541 0.00200 -0.00981 0.10431 5 2 C 1S 0.09987 -0.20587 0.23220 0.12022 -0.16604 6 1PX 0.14697 0.18306 0.09712 -0.07914 0.12781 7 1PY 0.13338 0.10559 -0.28000 0.09641 -0.06550 8 1PZ 0.06498 0.08509 0.05970 -0.03147 0.07248 9 3 C 1S -0.15647 -0.16232 0.19385 -0.16221 0.13895 10 1PX -0.14622 0.23829 -0.01706 0.05203 -0.11047 11 1PY 0.04375 -0.03781 0.32099 0.07486 -0.11410 12 1PZ -0.06128 0.10805 0.00276 0.00201 -0.07508 13 4 C 1S -0.32494 0.33054 -0.16690 0.09843 -0.24480 14 1PX 0.04056 0.09010 -0.07058 0.15602 -0.12700 15 1PY -0.00116 0.00868 0.15672 0.00139 0.03104 16 1PZ 0.01264 0.05295 -0.03070 0.01660 -0.11344 17 5 H 1S -0.12326 -0.06649 -0.24759 0.05643 -0.06226 18 6 H 1S 0.16282 0.18789 -0.07684 -0.09774 0.18020 19 7 C 1S -0.29758 -0.17020 -0.28045 0.08313 -0.11173 20 1PX 0.14080 -0.16052 0.06957 0.13829 -0.20501 21 1PY 0.04669 -0.02096 -0.18733 0.06189 -0.06250 22 1PZ 0.07052 -0.08806 0.03964 0.07562 -0.10816 23 8 C 1S 0.26775 -0.21080 -0.29723 -0.03083 0.13206 24 1PX -0.17937 -0.11571 -0.02743 -0.15193 0.20277 25 1PY -0.03071 -0.04887 0.19928 -0.05163 0.03438 26 1PZ -0.08985 -0.06440 -0.01013 -0.08529 0.10158 27 9 H 1S -0.14326 0.15958 -0.17639 0.06845 -0.15289 28 10 C 1S 0.31159 0.26133 0.11035 0.13228 -0.20062 29 1PX 0.08130 -0.18235 -0.14372 0.00173 0.05436 30 1PY -0.16148 0.09367 0.16924 -0.11597 0.13142 31 1PZ 0.04161 -0.09549 -0.07214 -0.00158 0.02693 32 11 C 1S -0.24927 0.31381 0.09287 -0.15635 0.19825 33 1PX -0.03933 -0.12873 -0.06448 0.05078 -0.07631 34 1PY -0.20880 -0.13150 -0.22924 -0.05554 0.11264 35 1PZ -0.02125 -0.06856 -0.03219 0.02676 -0.04071 36 12 H 1S 0.11188 -0.08139 -0.25475 -0.00636 0.06937 37 13 H 1S 0.15742 0.17513 0.05995 0.10375 -0.17241 38 14 H 1S -0.11975 0.20089 0.04632 -0.11300 0.16042 39 15 S 1S -0.03799 0.00881 0.02796 0.43184 0.29139 40 1PX 0.04064 -0.04118 -0.00055 -0.07300 -0.00340 41 1PY 0.01475 -0.04676 0.01459 -0.03344 -0.00339 42 1PZ -0.01388 0.06395 -0.02100 -0.00595 -0.03982 43 1D 0 -0.00254 0.01085 -0.00318 0.00799 0.00037 44 1D+1 0.00435 -0.00632 0.00040 -0.00619 -0.00158 45 1D-1 0.00390 0.00200 0.00020 -0.00300 0.00629 46 1D+2 0.00597 0.00531 0.00093 -0.00860 0.00314 47 1D-2 -0.00547 0.00856 -0.00375 0.00782 0.00244 48 16 O 1S 0.04952 -0.03868 -0.05687 -0.42842 -0.27608 49 1PX -0.03655 -0.04838 0.01417 0.09306 0.04937 50 1PY 0.03855 0.02190 -0.04889 -0.25652 -0.14401 51 1PZ 0.03772 0.06985 -0.02467 -0.04960 0.01877 52 17 O 1S 0.06618 -0.03740 -0.01102 -0.42791 -0.27302 53 1PX 0.00675 -0.01448 -0.00299 -0.19942 -0.14516 54 1PY 0.00739 -0.01253 0.00908 0.06003 0.06834 55 1PZ -0.00804 0.02433 -0.01268 -0.05005 -0.07115 56 18 H 1S -0.12741 0.21197 -0.07363 0.10484 -0.18250 57 19 H 1S 0.17499 0.12682 -0.17687 -0.06600 0.13575 11 12 13 14 15 O O O O O Eigenvalues -- -0.63565 -0.61246 -0.59252 -0.56333 -0.54605 1 1 C 1S 0.05596 -0.05938 -0.02076 0.05793 -0.03055 2 1PX 0.23746 0.17389 -0.21246 -0.08262 0.09043 3 1PY 0.11226 -0.27533 -0.27099 0.01683 0.01417 4 1PZ 0.10156 0.12797 -0.08382 0.26084 0.04260 5 2 C 1S -0.09588 -0.01442 0.21081 0.01403 0.06763 6 1PX -0.12112 0.18440 0.11818 -0.07339 -0.09856 7 1PY -0.14141 -0.20343 0.13101 0.00290 -0.12659 8 1PZ -0.05821 0.10633 0.04975 0.23536 0.04117 9 3 C 1S -0.10263 -0.02763 -0.21117 -0.00448 0.02446 10 1PX -0.14686 0.08019 -0.14786 -0.05654 -0.12308 11 1PY 0.07783 0.26602 0.03729 0.01897 0.09774 12 1PZ -0.06482 0.05739 -0.06276 0.21791 0.07800 13 4 C 1S 0.07095 -0.06245 0.02703 0.06034 0.00393 14 1PX 0.25868 0.07336 0.27905 -0.06011 0.05758 15 1PY -0.01030 0.30224 -0.18151 0.00458 -0.03019 16 1PZ 0.12443 0.06906 0.11801 0.23723 0.15100 17 5 H 1S -0.17690 0.10954 -0.25124 -0.02690 -0.01853 18 6 H 1S 0.18763 0.15437 -0.12235 0.09942 0.05546 19 7 C 1S -0.00017 0.07590 -0.17470 -0.00451 0.00526 20 1PX -0.00992 -0.24670 0.02979 -0.08695 0.02078 21 1PY -0.27849 0.06956 -0.22533 -0.04172 -0.02027 22 1PZ -0.00279 -0.12525 0.01464 0.07883 0.06433 23 8 C 1S -0.00777 0.08003 0.17717 0.00423 0.00174 24 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0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.94835 32 11 C 1S 0.00000 1.10536 33 1PX 0.00000 0.00000 1.06621 34 1PY 0.00000 0.00000 0.00000 0.98816 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.06251 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84010 37 13 H 1S 0.00000 0.85917 38 14 H 1S 0.00000 0.00000 0.84608 39 15 S 1S 0.00000 0.00000 0.00000 1.88375 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80340 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82706 42 1PZ 0.00000 0.81866 43 1D 0 0.00000 0.00000 0.07436 44 1D+1 0.00000 0.00000 0.00000 0.05162 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04685 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09607 47 1D-2 0.00000 0.20723 48 16 O 1S 0.00000 0.00000 1.88420 49 1PX 0.00000 0.00000 0.00000 1.61632 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50635 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62286 52 17 O 1S 0.00000 1.87443 53 1PX 0.00000 0.00000 1.49772 54 1PY 0.00000 0.00000 0.00000 1.61803 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63442 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82386 57 19 H 1S 0.00000 0.85261 Gross orbital populations: 1 1 1 C 1S 1.13711 2 1PX 0.96097 3 1PY 1.06927 4 1PZ 0.91804 5 2 C 1S 1.08680 6 1PX 0.99608 7 1PY 0.97889 8 1PZ 1.08656 9 3 C 1S 1.08796 10 1PX 0.90626 11 1PY 0.92911 12 1PZ 0.87495 13 4 C 1S 1.12763 14 1PX 1.08426 15 1PY 1.17114 16 1PZ 1.15714 17 5 H 1S 0.85747 18 6 H 1S 0.85390 19 7 C 1S 1.10962 20 1PX 0.96102 21 1PY 1.05495 22 1PZ 0.94339 23 8 C 1S 1.11341 24 1PX 1.01290 25 1PY 1.07787 26 1PZ 1.05381 27 9 H 1S 0.82469 28 10 C 1S 1.10811 29 1PX 1.00028 30 1PY 1.00068 31 1PZ 0.94835 32 11 C 1S 1.10536 33 1PX 1.06621 34 1PY 0.98816 35 1PZ 1.06251 36 12 H 1S 0.84010 37 13 H 1S 0.85917 38 14 H 1S 0.84608 39 15 S 1S 1.88375 40 1PX 0.80340 41 1PY 0.82706 42 1PZ 0.81866 43 1D 0 0.07436 44 1D+1 0.05162 45 1D-1 0.04685 46 1D+2 0.09607 47 1D-2 0.20723 48 16 O 1S 1.88420 49 1PX 1.61632 50 1PY 1.50635 51 1PZ 1.62286 52 17 O 1S 1.87443 53 1PX 1.49772 54 1PY 1.61803 55 1PZ 1.63442 56 18 H 1S 0.82386 57 19 H 1S 0.85261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.085381 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148330 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.798272 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.540181 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857470 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853905 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.068977 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.257998 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.824687 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.057414 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.222242 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840105 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859171 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846082 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808984 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.629730 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624601 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823861 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852613 Mulliken charges: 1 1 C -0.085381 2 C -0.148330 3 C 0.201728 4 C -0.540181 5 H 0.142530 6 H 0.146095 7 C -0.068977 8 C -0.257998 9 H 0.175313 10 C -0.057414 11 C -0.222242 12 H 0.159895 13 H 0.140829 14 H 0.153918 15 S 1.191016 16 O -0.629730 17 O -0.624601 18 H 0.176139 19 H 0.147387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.208102 2 C -0.148330 3 C 0.201728 4 C -0.188729 7 C 0.073553 8 C -0.098103 10 C 0.083416 11 C -0.068324 15 S 1.191016 16 O -0.629730 17 O -0.624601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5339 Y= 0.6568 Z= -0.5044 Tot= 2.6658 N-N= 3.372531418448D+02 E-N=-6.030255124253D+02 KE=-3.431072544893D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170982 -0.902033 2 O -1.101008 -1.062188 3 O -1.083617 -0.912203 4 O -1.017157 -1.014996 5 O -0.990918 -1.003424 6 O -0.904421 -0.908812 7 O -0.847350 -0.859981 8 O -0.774560 -0.776798 9 O -0.748811 -0.652221 10 O -0.716940 -0.687546 11 O -0.635653 -0.620850 12 O -0.612463 -0.578741 13 O -0.592517 -0.609321 14 O -0.563332 -0.450289 15 O -0.546050 -0.406558 16 O -0.541238 -0.433449 17 O -0.529972 -0.525466 18 O -0.518893 -0.432553 19 O -0.512200 -0.529987 20 O -0.496382 -0.472835 21 O -0.481359 -0.445304 22 O -0.456678 -0.439405 23 O -0.446086 -0.336248 24 O -0.434933 -0.427606 25 O -0.429437 -0.289339 26 O -0.400091 -0.386446 27 O -0.379062 -0.366046 28 O -0.344695 -0.284665 29 O -0.311799 -0.340053 30 V -0.035929 -0.290776 31 V -0.015864 -0.168944 32 V 0.021228 -0.143463 33 V 0.031440 -0.253057 34 V 0.041123 -0.207121 35 V 0.089505 -0.192392 36 V 0.100725 -0.081670 37 V 0.140212 -0.214374 38 V 0.141703 -0.210665 39 V 0.157872 -0.225097 40 V 0.167119 -0.197482 41 V 0.181273 -0.218227 42 V 0.187125 -0.206833 43 V 0.191292 -0.215428 44 V 0.204765 -0.216669 45 V 0.206663 -0.239059 46 V 0.210802 -0.249799 47 V 0.211824 -0.250020 48 V 0.213905 -0.238205 49 V 0.221236 -0.221573 50 V 0.222720 -0.212264 51 V 0.224175 -0.223651 52 V 0.236151 -0.255915 53 V 0.277857 -0.062431 54 V 0.287353 -0.119655 55 V 0.292862 -0.095973 56 V 0.298829 -0.102261 57 V 0.329667 -0.036020 Total kinetic energy from orbitals=-3.431072544893D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|RW1515|15-Nov-20 17|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.0485418 446,1.6194277105,1.0032681292|C,-0.988362118,0.770798226,0.7084577358| C,-0.7848481177,-0.6737860847,0.6696304378|C,0.4386990502,-1.235309040 9,0.9225178724|H,-2.3957144455,2.3814737696,0.278500152|H,0.9285799873 ,1.32539205,1.5642552782|C,-2.2712593337,1.2981925245,0.2590344128|C,- 1.896543363,-1.4988299802,0.1998901522|H,0.6190668266,-2.2949846822,0. 8025093131|C,-3.0763351066,-0.952056953,-0.1777625822|C,-3.2713090992, 0.4825694198,-0.1519555872|H,-1.7400244377,-2.5765836268,0.1849783534| H,-3.9102515688,-1.5698553585,-0.5111808846|H,-4.2352319787,0.87172800 45,-0.4715377365|S,1.6304913171,-0.2163802184,-0.8944618265|O,1.204000 8176,1.1435394557,-0.6096490201|O,2.9066873689,-0.8218058974,-0.698343 7747|H,1.1899108794,-0.7682912978,1.5483435429|H,-0.0173777327,2.68819 32093,0.834577882||Version=EM64W-G09RevD.01|State=1-A|HF=-0.003582|RMS D=6.002e-009|RMSF=4.510e-004|Dipole=-0.9967904,0.3243201,-0.0348185|PG =C01 [X(C8H8O2S1)]||@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 17:04:39 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0485418446,1.6194277105,1.0032681292 C,0,-0.988362118,0.770798226,0.7084577358 C,0,-0.7848481177,-0.6737860847,0.6696304378 C,0,0.4386990502,-1.2353090409,0.9225178724 H,0,-2.3957144455,2.3814737696,0.278500152 H,0,0.9285799873,1.32539205,1.5642552782 C,0,-2.2712593337,1.2981925245,0.2590344128 C,0,-1.896543363,-1.4988299802,0.1998901522 H,0,0.6190668266,-2.2949846822,0.8025093131 C,0,-3.0763351066,-0.952056953,-0.1777625822 C,0,-3.2713090992,0.4825694198,-0.1519555872 H,0,-1.7400244377,-2.5765836268,0.1849783534 H,0,-3.9102515688,-1.5698553585,-0.5111808846 H,0,-4.2352319787,0.8717280045,-0.4715377365 S,0,1.6304913171,-0.2163802184,-0.8944618265 O,0,1.2040008176,1.1435394557,-0.6096490201 O,0,2.9066873689,-0.8218058974,-0.6983437747 H,0,1.1899108794,-0.7682912978,1.5483435429 H,0,-0.0173777327,2.6881932093,0.834577882 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.372 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0843 calculate D2E/DX2 analytically ! ! R3 R(1,16) 2.0404 frozen, calculate D2E/DX2 analyt! ! R4 R(1,19) 1.084 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4581 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3698 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4619 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0816 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.4 frozen, calculate D2E/DX2 analyt! ! R11 R(4,18) 1.0836 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3543 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3541 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.448 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4534 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4261 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.8394 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 96.5382 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 122.0366 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 83.4606 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 113.406 calculate D2E/DX2 analytically ! ! A6 A(16,1,19) 98.1277 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.8379 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4965 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1996 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6975 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.4608 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.4788 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 122.0121 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 123.3131 calculate D2E/DX2 analytically ! ! A15 A(9,4,18) 111.7615 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 117.0131 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.695 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.2885 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.6206 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 116.9726 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3969 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.8242 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.5339 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.6418 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.1742 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.8806 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.9451 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 129.2634 calculate D2E/DX2 analytically ! ! A29 A(1,16,15) 122.6374 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -23.6422 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 164.3312 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 62.8508 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -109.1758 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 166.7131 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -5.3135 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) -56.603 calculate D2E/DX2 analytically ! ! D8 D(6,1,16,15) 66.8357 calculate D2E/DX2 analytically ! ! D9 D(19,1,16,15) 179.6367 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -0.057 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -173.1697 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 172.1484 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -0.9643 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -6.644 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 174.0207 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -178.8771 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 1.7876 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -173.9891 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 26.9336 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -1.0813 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,18) -160.1586 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,10) -0.4467 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,12) -179.317 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,10) -173.6476 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,12) 7.4821 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) -1.1636 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) 178.9278 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) 179.5293 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.3793 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) 1.1242 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) -178.9092 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) 179.9446 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) -0.0888 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.3195 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.5927 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) 179.7126 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.3752 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,1) -103.8218 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048542 1.619428 1.003268 2 6 0 -0.988362 0.770798 0.708458 3 6 0 -0.784848 -0.673786 0.669630 4 6 0 0.438699 -1.235309 0.922518 5 1 0 -2.395714 2.381474 0.278500 6 1 0 0.928580 1.325392 1.564255 7 6 0 -2.271259 1.298193 0.259034 8 6 0 -1.896543 -1.498830 0.199890 9 1 0 0.619067 -2.294985 0.802509 10 6 0 -3.076335 -0.952057 -0.177763 11 6 0 -3.271309 0.482569 -0.151956 12 1 0 -1.740024 -2.576584 0.184978 13 1 0 -3.910252 -1.569855 -0.511181 14 1 0 -4.235232 0.871728 -0.471538 15 16 0 1.630491 -0.216380 -0.894462 16 8 0 1.204001 1.143539 -0.609649 17 8 0 2.906687 -0.821806 -0.698344 18 1 0 1.189911 -0.768291 1.548344 19 1 0 -0.017378 2.688193 0.834578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371953 0.000000 3 C 2.462658 1.459366 0.000000 4 C 2.882406 2.471192 1.369791 0.000000 5 H 2.660901 2.181692 3.475987 4.640019 0.000000 6 H 1.084265 2.171320 2.780810 2.684958 3.717446 7 C 2.457347 1.458064 2.503339 3.768649 1.090581 8 C 3.761955 2.496927 1.461923 2.458656 3.913069 9 H 3.960862 3.462903 2.148702 1.081595 5.588627 10 C 4.215711 2.848376 2.458947 3.694092 3.432761 11 C 3.694374 2.456671 2.862630 4.227264 2.134899 12 H 4.634121 3.470446 2.183549 2.662671 5.002100 13 H 5.304444 3.937463 3.459104 4.591382 4.304698 14 H 4.591822 3.456116 3.949181 5.313062 2.495138 15 S 3.078008 3.225254 2.913669 2.400000 4.933054 16 O 2.040357 2.585111 2.982406 2.931236 3.908867 17 O 4.126027 4.436991 3.939632 2.981467 6.271418 18 H 2.702042 2.796261 2.163502 1.083551 4.938647 19 H 1.084003 2.152933 3.452408 3.950900 2.461663 6 7 8 9 10 6 H 0.000000 7 C 3.455910 0.000000 8 C 4.221261 2.822631 0.000000 9 H 3.712571 4.643304 2.706530 0.000000 10 C 4.925520 2.429519 1.354065 4.052207 0.000000 11 C 4.614629 1.354346 2.437154 4.874509 1.448045 12 H 4.924355 3.911724 1.089162 2.454782 2.134571 13 H 6.008676 3.391935 2.136747 4.771406 1.090073 14 H 5.569131 2.138410 3.397032 5.934263 2.180719 15 S 2.985805 4.341445 3.909253 2.867627 4.817582 16 O 2.198815 3.585521 4.153414 3.762949 4.785324 17 O 3.693606 5.676451 4.933175 3.107414 6.007040 18 H 2.109990 4.232301 3.446478 1.792463 4.605873 19 H 1.812317 2.709859 4.633061 5.023759 4.861427 11 12 13 14 15 11 C 0.000000 12 H 3.437554 0.000000 13 H 2.179389 2.491591 0.000000 14 H 1.087531 4.306730 2.463435 0.000000 15 S 5.006745 4.253954 5.716523 5.980765 0.000000 16 O 4.546951 4.810201 5.790318 5.447771 1.453408 17 O 6.337789 5.044941 6.860413 7.343467 1.426071 18 H 4.935398 3.703135 5.558399 6.016790 2.542836 19 H 4.052912 5.577398 5.924231 4.774492 3.760532 16 17 18 19 16 O 0.000000 17 O 2.601844 0.000000 18 H 2.883093 2.828036 0.000000 19 H 2.442030 4.818724 3.730187 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069013 1.737326 0.873332 2 6 0 -0.874182 0.804390 0.523663 3 6 0 -0.596964 -0.622923 0.648871 4 6 0 0.605511 -1.084365 1.115187 5 1 0 -2.285075 2.282429 -0.240904 6 1 0 0.875853 1.547539 1.572347 7 6 0 -2.106384 1.211211 -0.141264 8 6 0 -1.590978 -1.552164 0.114393 9 1 0 0.852325 -2.137407 1.120906 10 6 0 -2.732118 -1.113530 -0.467750 11 6 0 -2.998594 0.303275 -0.603719 12 1 0 -1.381476 -2.615526 0.222300 13 1 0 -3.480445 -1.807853 -0.850089 14 1 0 -3.926594 0.603449 -1.084798 15 16 0 1.987049 -0.155804 -0.613722 16 8 0 1.459238 1.195001 -0.518147 17 8 0 3.251632 -0.662600 -0.192216 18 1 0 1.238764 -0.519671 1.789127 19 1 0 -0.024926 2.781374 0.597287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0006954 0.6903487 0.5924567 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.130416169663 3.283070080387 1.650359042966 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 -1.651965135267 1.520077404864 0.989580422995 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.128099175856 -1.177153372065 1.226188978582 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.144250820253 -2.049153512946 2.107398013620 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.318165532179 4.313165646102 -0.455243409906 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 1.655122532617 2.924424964114 2.971304767272 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.980488286938 2.288857505972 -0.266949397770 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -3.006513586880 -2.933164647532 0.216172242830 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.610659934109 -4.039114680677 2.118205061569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -5.162955478447 -2.104267573605 -0.883919976188 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -5.666521320319 0.573106148735 -1.140864503394 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.610611201363 -4.942627230688 0.420086162504 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.577087886839 -3.416346636079 -1.606435784468 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -7.420186935221 1.140353405709 -2.049970249660 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 S15 Shell 15 SPD 6 bf 39 - 47 3.754979324063 -0.294426665036 -1.159766486739 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 O16 Shell 16 SP 6 bf 48 - 51 2.757560012464 2.258225064468 -0.979156836183 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 O17 Shell 17 SP 6 bf 52 - 55 6.144694302567 -1.252132405240 -0.363235691465 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 H18 Shell 18 S 6 bf 56 - 56 2.340923822977 -0.982036769187 3.380960155649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -0.047102476622 5.256034464591 1.128708364193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2531418448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 3\Exo\PM6_SO2_Optimised_Exo_TS.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) = -0.358198830133E-02 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.21D-01 Max=4.91D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.21D-02 Max=7.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.86D-02 Max=2.63D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.51D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.62D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.32D-04 Max=3.49D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.32D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.54D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.83D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.41D-06 Max=2.23D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.68D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.04D-07 Max=7.19D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.86D-08 Max=1.65D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.09D-09 Max=3.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 107.83 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 -- -1.17098 -1.10101 -1.08362 -1.01716 -0.99092 Alpha occ. eigenvalues -- -0.90442 -0.84735 -0.77456 -0.74881 -0.71694 Alpha occ. eigenvalues -- -0.63565 -0.61246 -0.59252 -0.56333 -0.54605 Alpha occ. eigenvalues -- -0.54124 -0.52997 -0.51889 -0.51220 -0.49638 Alpha occ. eigenvalues -- -0.48136 -0.45668 -0.44609 -0.43493 -0.42944 Alpha occ. eigenvalues -- -0.40009 -0.37906 -0.34469 -0.31180 Alpha virt. eigenvalues -- -0.03593 -0.01586 0.02123 0.03144 0.04112 Alpha virt. eigenvalues -- 0.08951 0.10073 0.14021 0.14170 0.15787 Alpha virt. eigenvalues -- 0.16712 0.18127 0.18713 0.19129 0.20477 Alpha virt. eigenvalues -- 0.20666 0.21080 0.21182 0.21391 0.22124 Alpha virt. eigenvalues -- 0.22272 0.22418 0.23615 0.27786 0.28735 Alpha virt. eigenvalues -- 0.29286 0.29883 0.32967 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17098 -1.10101 -1.08362 -1.01716 -0.99092 1 1 C 1S 0.03652 0.20293 -0.02008 -0.35592 0.29615 2 1PX 0.00796 -0.05252 0.04481 0.05042 -0.08877 3 1PY -0.02308 -0.07867 0.00915 0.08745 -0.01340 4 1PZ -0.00456 -0.03000 -0.00402 0.00540 -0.03712 5 2 C 1S 0.04260 0.37344 -0.13905 -0.29699 0.27378 6 1PX 0.01986 -0.00841 0.05407 -0.17224 -0.04784 7 1PY -0.01077 -0.05447 0.03382 -0.02674 0.20747 8 1PZ 0.00176 -0.02255 0.01824 -0.07497 -0.03538 9 3 C 1S 0.06068 0.37149 -0.15255 -0.26881 -0.32301 10 1PX 0.02732 -0.03550 0.05251 -0.15207 -0.04199 11 1PY 0.00730 0.04545 -0.00074 -0.06994 0.19062 12 1PZ -0.00134 -0.03209 0.02120 -0.06588 -0.00600 13 4 C 1S 0.08315 0.17310 -0.05231 -0.29760 -0.31053 14 1PX 0.01433 -0.08849 0.03130 0.07099 0.10499 15 1PY 0.02617 0.04728 0.00175 -0.06617 0.01136 16 1PZ -0.02445 -0.03515 0.00976 0.01893 0.04155 17 5 H 1S 0.00291 0.09236 -0.05429 0.02673 0.18088 18 6 H 1S 0.02921 0.08052 0.00732 -0.15695 0.08988 19 7 C 1S 0.01040 0.29590 -0.17916 0.12517 0.39212 20 1PX 0.00641 0.03372 0.00410 -0.14166 0.02377 21 1PY -0.00431 -0.09615 0.06361 -0.08823 0.00436 22 1PZ 0.00229 0.01642 -0.00031 -0.07166 0.01249 23 8 C 1S 0.01755 0.29461 -0.18540 0.15556 -0.36793 24 1PX 0.00923 -0.00517 0.02383 -0.16077 -0.04754 25 1PY 0.00754 0.10637 -0.05885 0.01859 -0.01251 26 1PZ 0.00304 -0.00332 0.01038 -0.08063 -0.02326 27 9 H 1S 0.03009 0.05254 -0.02502 -0.09955 -0.13906 28 10 C 1S 0.00667 0.27086 -0.19592 0.37660 -0.14616 29 1PX 0.00459 0.07863 -0.04679 0.01762 -0.09351 30 1PY 0.00186 0.05847 -0.03911 0.06144 0.10352 31 1PZ 0.00200 0.03990 -0.02443 0.00932 -0.04722 32 11 C 1S 0.00558 0.26565 -0.19084 0.35598 0.19679 33 1PX 0.00404 0.09406 -0.05693 0.03666 0.05431 34 1PY -0.00077 -0.02000 0.01728 -0.06159 0.13112 35 1PZ 0.00174 0.04827 -0.03003 0.01931 0.02837 36 12 H 1S 0.00670 0.08987 -0.05709 0.04125 -0.16952 37 13 H 1S 0.00114 0.07785 -0.06029 0.14529 -0.05972 38 14 H 1S 0.00086 0.07528 -0.05787 0.13529 0.07930 39 15 S 1S 0.62374 -0.02301 0.04629 0.03535 -0.00879 40 1PX 0.15692 -0.18343 -0.26703 0.00721 0.03663 41 1PY 0.11789 0.13439 0.31064 0.08590 0.01625 42 1PZ 0.12055 -0.01111 -0.04595 -0.04318 -0.01289 43 1D 0 -0.05597 0.00180 -0.01098 -0.01077 -0.00276 44 1D+1 0.02788 -0.01863 -0.02548 0.00259 0.00427 45 1D-1 -0.00841 0.00931 0.01602 0.00088 0.00199 46 1D+2 0.00520 -0.03206 -0.06835 -0.01716 0.00344 47 1D-2 -0.07722 0.00494 -0.00784 -0.00998 -0.00581 48 16 O 1S 0.40118 0.24497 0.57166 0.14011 0.03112 49 1PX 0.10554 -0.01322 0.05128 0.06651 -0.02013 50 1PY -0.21289 -0.06752 -0.16897 -0.04936 0.01626 51 1PZ 0.00904 0.01414 -0.01456 -0.05055 0.01780 52 17 O 1S 0.48275 -0.29125 -0.46523 -0.03464 0.04817 53 1PX -0.23618 0.08544 0.12616 0.01003 -0.00345 54 1PY 0.12195 -0.02871 -0.02465 0.01149 0.00925 55 1PZ -0.06568 0.03623 0.04637 -0.00889 -0.00823 56 18 H 1S 0.05121 0.06339 -0.01379 -0.13588 -0.09584 57 19 H 1S 0.00836 0.06808 -0.00708 -0.12532 0.14040 6 7 8 9 10 O O O O O Eigenvalues -- -0.90442 -0.84735 -0.77456 -0.74881 -0.71694 1 1 C 1S 0.37957 0.25859 -0.15406 -0.09000 0.21778 2 1PX -0.01415 0.10132 -0.03942 -0.13799 0.12266 3 1PY 0.00259 0.03924 -0.18466 -0.04984 0.09437 4 1PZ -0.00034 0.05541 0.00200 -0.00981 0.10431 5 2 C 1S 0.09987 -0.20587 0.23220 0.12022 -0.16604 6 1PX 0.14697 0.18306 0.09712 -0.07914 0.12781 7 1PY 0.13338 0.10559 -0.28000 0.09641 -0.06550 8 1PZ 0.06498 0.08509 0.05970 -0.03147 0.07248 9 3 C 1S -0.15647 -0.16232 0.19385 -0.16221 0.13895 10 1PX -0.14622 0.23829 -0.01706 0.05203 -0.11047 11 1PY 0.04375 -0.03781 0.32099 0.07486 -0.11410 12 1PZ -0.06128 0.10805 0.00276 0.00201 -0.07508 13 4 C 1S -0.32494 0.33054 -0.16690 0.09843 -0.24480 14 1PX 0.04056 0.09010 -0.07058 0.15602 -0.12700 15 1PY -0.00116 0.00868 0.15672 0.00139 0.03104 16 1PZ 0.01264 0.05295 -0.03070 0.01660 -0.11344 17 5 H 1S -0.12326 -0.06649 -0.24759 0.05643 -0.06226 18 6 H 1S 0.16282 0.18789 -0.07684 -0.09774 0.18020 19 7 C 1S -0.29758 -0.17020 -0.28045 0.08313 -0.11173 20 1PX 0.14080 -0.16052 0.06957 0.13829 -0.20501 21 1PY 0.04669 -0.02096 -0.18733 0.06189 -0.06250 22 1PZ 0.07052 -0.08806 0.03964 0.07562 -0.10816 23 8 C 1S 0.26775 -0.21080 -0.29723 -0.03083 0.13206 24 1PX -0.17937 -0.11571 -0.02743 -0.15193 0.20277 25 1PY -0.03071 -0.04887 0.19928 -0.05163 0.03438 26 1PZ -0.08985 -0.06440 -0.01013 -0.08529 0.10158 27 9 H 1S -0.14326 0.15958 -0.17639 0.06845 -0.15289 28 10 C 1S 0.31159 0.26133 0.11035 0.13228 -0.20062 29 1PX 0.08130 -0.18235 -0.14372 0.00173 0.05436 30 1PY -0.16148 0.09367 0.16924 -0.11597 0.13142 31 1PZ 0.04161 -0.09549 -0.07214 -0.00158 0.02693 32 11 C 1S -0.24927 0.31381 0.09287 -0.15635 0.19825 33 1PX -0.03933 -0.12873 -0.06448 0.05078 -0.07631 34 1PY -0.20880 -0.13150 -0.22924 -0.05554 0.11264 35 1PZ -0.02125 -0.06856 -0.03219 0.02676 -0.04071 36 12 H 1S 0.11188 -0.08139 -0.25475 -0.00636 0.06937 37 13 H 1S 0.15742 0.17513 0.05995 0.10375 -0.17241 38 14 H 1S -0.11975 0.20089 0.04632 -0.11300 0.16042 39 15 S 1S -0.03799 0.00881 0.02796 0.43184 0.29139 40 1PX 0.04064 -0.04118 -0.00055 -0.07300 -0.00340 41 1PY 0.01475 -0.04676 0.01459 -0.03344 -0.00339 42 1PZ -0.01388 0.06395 -0.02100 -0.00595 -0.03982 43 1D 0 -0.00254 0.01085 -0.00318 0.00799 0.00037 44 1D+1 0.00435 -0.00632 0.00040 -0.00619 -0.00158 45 1D-1 0.00390 0.00200 0.00020 -0.00300 0.00629 46 1D+2 0.00597 0.00531 0.00093 -0.00860 0.00314 47 1D-2 -0.00547 0.00856 -0.00375 0.00782 0.00244 48 16 O 1S 0.04952 -0.03868 -0.05687 -0.42842 -0.27608 49 1PX -0.03655 -0.04838 0.01417 0.09306 0.04937 50 1PY 0.03855 0.02190 -0.04889 -0.25652 -0.14401 51 1PZ 0.03772 0.06985 -0.02467 -0.04960 0.01877 52 17 O 1S 0.06618 -0.03740 -0.01102 -0.42791 -0.27302 53 1PX 0.00675 -0.01448 -0.00299 -0.19942 -0.14516 54 1PY 0.00739 -0.01253 0.00908 0.06003 0.06834 55 1PZ -0.00804 0.02433 -0.01268 -0.05005 -0.07115 56 18 H 1S -0.12741 0.21197 -0.07363 0.10484 -0.18250 57 19 H 1S 0.17499 0.12682 -0.17687 -0.06600 0.13575 11 12 13 14 15 O O O O O Eigenvalues -- -0.63565 -0.61246 -0.59252 -0.56333 -0.54605 1 1 C 1S 0.05596 -0.05938 -0.02076 0.05793 -0.03055 2 1PX 0.23746 0.17389 -0.21246 -0.08262 0.09043 3 1PY 0.11226 -0.27533 -0.27099 0.01683 0.01417 4 1PZ 0.10156 0.12797 -0.08382 0.26084 0.04260 5 2 C 1S -0.09588 -0.01442 0.21081 0.01403 0.06763 6 1PX -0.12112 0.18440 0.11818 -0.07339 -0.09856 7 1PY -0.14141 -0.20343 0.13101 0.00290 -0.12659 8 1PZ -0.05821 0.10633 0.04975 0.23536 0.04117 9 3 C 1S -0.10263 -0.02763 -0.21117 -0.00448 0.02446 10 1PX -0.14686 0.08019 -0.14786 -0.05654 -0.12308 11 1PY 0.07783 0.26602 0.03729 0.01897 0.09774 12 1PZ -0.06482 0.05739 -0.06276 0.21791 0.07800 13 4 C 1S 0.07095 -0.06245 0.02703 0.06034 0.00393 14 1PX 0.25868 0.07336 0.27905 -0.06011 0.05758 15 1PY -0.01030 0.30224 -0.18151 0.00458 -0.03019 16 1PZ 0.12443 0.06906 0.11801 0.23723 0.15100 17 5 H 1S -0.17690 0.10954 -0.25124 -0.02690 -0.01853 18 6 H 1S 0.18763 0.15437 -0.12235 0.09942 0.05546 19 7 C 1S -0.00017 0.07590 -0.17470 -0.00451 0.00526 20 1PX -0.00992 -0.24670 0.02979 -0.08695 0.02078 21 1PY -0.27849 0.06956 -0.22533 -0.04172 -0.02027 22 1PZ -0.00279 -0.12525 0.01464 0.07883 0.06433 23 8 C 1S -0.00777 0.08003 0.17717 0.00423 0.00174 24 1PX -0.12157 -0.20391 0.06213 -0.09535 0.01611 25 1PY 0.25108 -0.18072 -0.20707 -0.01583 -0.08611 26 1PZ -0.05788 -0.10014 0.03254 0.07080 0.08253 27 9 H 1S 0.07671 -0.20158 0.17869 0.01669 0.03542 28 10 C 1S -0.03194 -0.03118 -0.18253 -0.00317 -0.02737 29 1PX 0.27672 0.11848 0.11386 0.01592 -0.11885 30 1PY 0.18153 -0.27896 0.12798 -0.00387 -0.09668 31 1PZ 0.14429 0.06254 0.05871 0.09226 -0.00801 32 11 C 1S -0.04309 -0.02279 0.19258 0.01000 -0.00654 33 1PX 0.32322 0.00477 -0.13615 0.00723 -0.10363 34 1PY -0.04735 0.31496 0.03823 0.02926 0.05350 35 1PZ 0.16876 0.00452 -0.07130 0.08969 -0.00797 36 12 H 1S -0.17830 0.11513 0.24242 0.00519 0.06952 37 13 H 1S -0.25180 0.03281 -0.21786 -0.03120 0.09199 38 14 H 1S -0.25728 0.04044 0.20579 -0.02130 0.07335 39 15 S 1S 0.00052 -0.03489 -0.02098 -0.08315 -0.00323 40 1PX -0.01432 -0.05512 -0.03420 0.18717 0.33690 41 1PY -0.03962 -0.00250 -0.01344 0.32741 -0.13977 42 1PZ 0.10684 0.13072 0.01905 -0.25779 -0.05877 43 1D 0 0.01336 0.01053 0.00087 -0.01955 0.00311 44 1D+1 -0.00072 -0.00386 0.00240 -0.01091 0.01859 45 1D-1 0.00614 0.01314 -0.00578 0.00076 -0.01083 46 1D+2 0.00210 0.00289 -0.00688 -0.03673 0.05316 47 1D-2 0.00778 -0.00063 -0.00874 0.03908 0.02492 48 16 O 1S 0.01360 -0.02861 0.01326 -0.13419 0.24083 49 1PX -0.02519 -0.05090 -0.03971 0.42715 0.07085 50 1PY 0.04633 -0.04431 -0.03611 -0.10214 0.50242 51 1PZ 0.12275 0.15248 -0.02445 -0.28314 0.00379 52 17 O 1S -0.04068 0.03495 0.02937 0.09030 -0.32331 53 1PX -0.05146 0.01120 0.01177 0.31275 -0.38079 54 1PY -0.00488 -0.01396 -0.04015 0.19337 0.18498 55 1PZ 0.05844 0.09683 0.03996 -0.14747 -0.26784 56 18 H 1S 0.18921 0.13578 0.10583 0.10311 0.07772 57 19 H 1S 0.06559 -0.23263 -0.16977 -0.00352 -0.01382 16 17 18 19 20 O O O O O Eigenvalues -- -0.54124 -0.52997 -0.51889 -0.51220 -0.49638 1 1 C 1S -0.03549 -0.02188 -0.00861 -0.02827 -0.03359 2 1PX 0.13715 -0.11189 -0.17779 -0.16560 0.00967 3 1PY 0.05680 -0.02987 -0.19136 0.43538 -0.12340 4 1PZ 0.11216 -0.05565 -0.11745 -0.25718 0.13838 5 2 C 1S 0.04034 -0.03692 -0.03051 -0.00698 -0.05805 6 1PX -0.22311 0.12942 0.16945 -0.08496 -0.13400 7 1PY -0.06961 0.02681 0.25938 -0.05010 0.18386 8 1PZ -0.04191 0.08896 0.04896 -0.11254 0.12678 9 3 C 1S 0.02453 0.05183 -0.03511 0.02898 -0.03575 10 1PX -0.20855 -0.20798 0.22811 0.09589 -0.01167 11 1PY -0.02107 -0.00373 -0.16109 0.10960 -0.16816 12 1PZ -0.05237 -0.05709 0.09235 0.05557 0.18343 13 4 C 1S -0.05030 0.01639 0.01149 0.03494 -0.03449 14 1PX 0.13541 0.15954 -0.23707 0.03019 -0.05203 15 1PY -0.02536 0.00428 0.06836 0.42784 0.35061 16 1PZ 0.07540 0.12560 -0.09847 0.12100 0.15304 17 5 H 1S 0.03804 0.29812 -0.00649 -0.11732 0.09568 18 6 H 1S 0.11965 -0.09084 -0.13026 -0.26782 0.08514 19 7 C 1S 0.02585 -0.06565 -0.00895 -0.07082 0.04028 20 1PX 0.16709 -0.04513 -0.05968 0.07370 0.05507 21 1PY 0.07237 0.45032 -0.01177 -0.10986 0.12600 22 1PZ 0.13178 -0.01465 -0.05578 -0.00387 0.19948 23 8 C 1S 0.01650 0.06815 -0.00191 0.05266 0.06101 24 1PX 0.19757 -0.10037 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42 1PZ 0.00000 0.81866 43 1D 0 0.00000 0.00000 0.07436 44 1D+1 0.00000 0.00000 0.00000 0.05162 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04685 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09607 47 1D-2 0.00000 0.20723 48 16 O 1S 0.00000 0.00000 1.88420 49 1PX 0.00000 0.00000 0.00000 1.61632 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50635 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62286 52 17 O 1S 0.00000 1.87443 53 1PX 0.00000 0.00000 1.49772 54 1PY 0.00000 0.00000 0.00000 1.61803 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63442 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82386 57 19 H 1S 0.00000 0.85261 Gross orbital populations: 1 1 1 C 1S 1.13711 2 1PX 0.96097 3 1PY 1.06927 4 1PZ 0.91804 5 2 C 1S 1.08680 6 1PX 0.99608 7 1PY 0.97889 8 1PZ 1.08656 9 3 C 1S 1.08796 10 1PX 0.90626 11 1PY 0.92911 12 1PZ 0.87495 13 4 C 1S 1.12763 14 1PX 1.08426 15 1PY 1.17114 16 1PZ 1.15714 17 5 H 1S 0.85747 18 6 H 1S 0.85390 19 7 C 1S 1.10962 20 1PX 0.96102 21 1PY 1.05495 22 1PZ 0.94339 23 8 C 1S 1.11341 24 1PX 1.01290 25 1PY 1.07787 26 1PZ 1.05381 27 9 H 1S 0.82469 28 10 C 1S 1.10811 29 1PX 1.00028 30 1PY 1.00068 31 1PZ 0.94835 32 11 C 1S 1.10536 33 1PX 1.06621 34 1PY 0.98816 35 1PZ 1.06251 36 12 H 1S 0.84010 37 13 H 1S 0.85917 38 14 H 1S 0.84608 39 15 S 1S 1.88375 40 1PX 0.80340 41 1PY 0.82706 42 1PZ 0.81866 43 1D 0 0.07436 44 1D+1 0.05162 45 1D-1 0.04685 46 1D+2 0.09607 47 1D-2 0.20723 48 16 O 1S 1.88420 49 1PX 1.61632 50 1PY 1.50635 51 1PZ 1.62286 52 17 O 1S 1.87443 53 1PX 1.49772 54 1PY 1.61803 55 1PZ 1.63442 56 18 H 1S 0.82386 57 19 H 1S 0.85261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.085381 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148330 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.798272 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.540181 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857470 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853905 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.068977 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.257998 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.824687 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.057414 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.222242 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840105 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859171 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846082 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808984 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.629730 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624601 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823861 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852613 Mulliken charges: 1 1 C -0.085381 2 C -0.148330 3 C 0.201728 4 C -0.540181 5 H 0.142530 6 H 0.146095 7 C -0.068977 8 C -0.257998 9 H 0.175313 10 C -0.057414 11 C -0.222242 12 H 0.159895 13 H 0.140829 14 H 0.153918 15 S 1.191016 16 O -0.629730 17 O -0.624601 18 H 0.176139 19 H 0.147387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.208102 2 C -0.148330 3 C 0.201728 4 C -0.188729 7 C 0.073553 8 C -0.098103 10 C 0.083416 11 C -0.068324 15 S 1.191016 16 O -0.629730 17 O -0.624601 APT charges: 1 1 C 0.059610 2 C -0.447209 3 C 0.478046 4 C -0.861126 5 H 0.159826 6 H 0.127858 7 C 0.048240 8 C -0.399278 9 H 0.225023 10 C 0.111408 11 C -0.442297 12 H 0.183593 13 H 0.171973 14 H 0.200591 15 S 1.390696 16 O -0.546263 17 O -0.826600 18 H 0.181626 19 H 0.184279 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.371748 2 C -0.447209 3 C 0.478046 4 C -0.454477 7 C 0.208065 8 C -0.215685 10 C 0.283381 11 C -0.241705 15 S 1.390696 16 O -0.546263 17 O -0.826600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5339 Y= 0.6568 Z= -0.5044 Tot= 2.6658 N-N= 3.372531418448D+02 E-N=-6.030255124252D+02 KE=-3.431072544889D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170982 -0.902033 2 O -1.101008 -1.062188 3 O -1.083617 -0.912203 4 O -1.017157 -1.014996 5 O -0.990918 -1.003424 6 O -0.904421 -0.908812 7 O -0.847350 -0.859981 8 O -0.774560 -0.776798 9 O -0.748811 -0.652221 10 O -0.716940 -0.687546 11 O -0.635653 -0.620850 12 O -0.612463 -0.578741 13 O -0.592517 -0.609321 14 O -0.563332 -0.450289 15 O -0.546050 -0.406558 16 O -0.541238 -0.433449 17 O -0.529972 -0.525466 18 O -0.518893 -0.432553 19 O -0.512200 -0.529987 20 O -0.496382 -0.472835 21 O -0.481359 -0.445304 22 O -0.456678 -0.439405 23 O -0.446086 -0.336248 24 O -0.434933 -0.427606 25 O -0.429437 -0.289339 26 O -0.400091 -0.386446 27 O -0.379062 -0.366046 28 O -0.344695 -0.284665 29 O -0.311799 -0.340053 30 V -0.035929 -0.290776 31 V -0.015864 -0.168944 32 V 0.021228 -0.143463 33 V 0.031440 -0.253057 34 V 0.041123 -0.207121 35 V 0.089505 -0.192392 36 V 0.100725 -0.081670 37 V 0.140212 -0.214374 38 V 0.141703 -0.210665 39 V 0.157872 -0.225097 40 V 0.167119 -0.197482 41 V 0.181273 -0.218227 42 V 0.187125 -0.206833 43 V 0.191292 -0.215428 44 V 0.204765 -0.216669 45 V 0.206663 -0.239059 46 V 0.210802 -0.249799 47 V 0.211824 -0.250020 48 V 0.213905 -0.238205 49 V 0.221236 -0.221573 50 V 0.222720 -0.212264 51 V 0.224175 -0.223651 52 V 0.236151 -0.255915 53 V 0.277857 -0.062431 54 V 0.287353 -0.119655 55 V 0.292862 -0.095973 56 V 0.298829 -0.102261 57 V 0.329667 -0.036020 Total kinetic energy from orbitals=-3.431072544889D+01 Exact polarizability: 159.016 -10.201 116.982 17.955 -0.655 47.487 Approx polarizability: 126.814 -15.457 106.672 18.939 -1.651 38.196 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 --- -359.0639 -5.4242 -0.0617 -0.0118 0.0392 6.8722 Low frequencies --- 11.0975 66.5408 94.3738 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 68.4034648 35.6629767 42.3991536 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 -- -359.0639 66.5182 94.3664 Red. masses -- 7.5653 7.6816 5.4577 Frc consts -- 0.5747 0.0200 0.0286 IR Inten -- 28.7289 2.9148 1.1220 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.10 -0.31 0.04 -0.04 -0.10 0.03 0.06 0.02 2 6 0.02 -0.06 -0.06 -0.01 -0.02 -0.03 0.01 0.05 0.12 3 6 0.00 0.03 -0.06 -0.01 -0.03 -0.12 0.06 0.05 0.07 4 6 0.21 0.09 -0.27 -0.02 -0.07 -0.13 0.04 0.08 0.14 5 1 0.05 -0.01 0.02 -0.11 0.04 0.27 -0.14 0.02 0.34 6 1 -0.03 -0.03 0.13 0.12 -0.06 -0.21 0.11 0.08 -0.07 7 6 0.05 -0.01 0.02 -0.10 0.03 0.16 -0.03 0.03 0.17 8 6 0.02 0.02 0.02 -0.04 0.01 -0.14 0.19 0.04 -0.13 9 1 0.17 0.07 -0.28 -0.04 -0.07 -0.18 0.07 0.08 0.17 10 6 -0.01 0.02 0.01 -0.11 0.05 0.04 0.22 0.01 -0.21 11 6 0.01 -0.01 0.02 -0.16 0.06 0.21 0.08 0.01 -0.01 12 1 0.01 0.02 0.03 -0.01 0.01 -0.28 0.27 0.04 -0.25 13 1 0.00 0.00 0.03 -0.14 0.08 0.04 0.34 0.00 -0.41 14 1 0.00 0.02 0.05 -0.23 0.10 0.37 0.07 -0.01 0.00 15 16 -0.12 -0.04 0.12 0.13 -0.06 0.00 -0.13 -0.10 0.00 16 8 -0.24 0.05 0.24 -0.05 -0.11 -0.24 -0.15 -0.09 -0.15 17 8 -0.02 0.05 0.02 0.13 0.22 0.35 -0.09 0.01 0.03 18 1 -0.04 -0.04 0.07 -0.03 -0.12 -0.09 0.00 0.10 0.17 19 1 0.37 -0.13 -0.45 0.02 -0.03 -0.07 -0.01 0.06 0.01 4 5 6 A A A Frequencies -- 106.8713 152.5910 213.1368 Red. masses -- 5.3376 12.8302 5.3186 Frc consts -- 0.0359 0.1760 0.1424 IR Inten -- 3.6184 6.7271 38.3065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.10 -0.12 0.07 -0.03 0.05 0.18 -0.10 -0.22 2 6 -0.06 0.06 -0.08 0.10 -0.03 -0.01 0.09 -0.08 -0.08 3 6 0.03 0.08 -0.10 0.10 -0.04 -0.05 -0.04 -0.10 0.05 4 6 0.03 0.14 -0.04 0.12 -0.04 -0.14 -0.18 -0.13 0.32 5 1 -0.29 -0.02 0.19 0.13 -0.04 -0.08 0.09 -0.02 0.06 6 1 -0.08 0.16 -0.11 0.10 -0.06 0.00 0.11 -0.05 -0.12 7 6 -0.18 -0.01 0.09 0.11 -0.04 -0.03 0.06 -0.03 0.02 8 6 0.12 0.02 -0.16 0.06 -0.05 0.03 -0.02 -0.05 -0.10 9 1 0.08 0.15 -0.01 0.16 -0.04 -0.21 -0.19 -0.13 0.40 10 6 0.01 -0.05 -0.01 0.04 -0.05 0.09 -0.02 0.01 -0.05 11 6 -0.16 -0.07 0.17 0.08 -0.05 0.03 -0.03 0.02 0.11 12 1 0.26 0.03 -0.31 0.06 -0.05 0.06 0.00 -0.06 -0.22 13 1 0.07 -0.10 -0.03 -0.01 -0.04 0.17 -0.01 0.05 -0.15 14 1 -0.27 -0.12 0.34 0.08 -0.04 0.03 -0.09 0.07 0.26 15 16 0.05 -0.01 0.06 -0.10 0.14 -0.18 -0.01 0.12 0.04 16 8 0.18 0.04 0.11 0.11 0.22 -0.10 0.03 0.13 -0.07 17 8 -0.02 -0.25 -0.04 -0.46 -0.23 0.48 -0.04 0.00 -0.07 18 1 -0.06 0.17 0.03 0.18 -0.08 -0.16 -0.16 -0.07 0.23 19 1 -0.12 0.09 -0.17 0.03 -0.01 0.14 0.21 -0.12 -0.31 7 8 9 A A A Frequencies -- 239.2252 287.7571 298.0741 Red. masses -- 3.7860 9.9710 12.2262 Frc consts -- 0.1277 0.4865 0.6400 IR Inten -- 12.3896 42.8239 100.2332 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.14 -0.07 0.05 0.05 0.02 -0.05 0.04 2 6 -0.08 -0.01 0.11 0.02 -0.02 0.06 -0.04 0.01 -0.01 3 6 -0.09 0.00 0.13 0.05 -0.03 -0.06 0.01 0.03 0.01 4 6 -0.01 0.00 -0.07 0.09 -0.09 -0.19 -0.02 0.11 0.14 5 1 -0.24 -0.01 0.42 0.07 0.00 0.00 0.09 0.03 -0.20 6 1 0.06 0.05 -0.14 0.09 0.10 -0.13 -0.15 -0.11 0.23 7 6 -0.12 -0.01 0.19 0.04 -0.01 0.02 0.02 0.03 -0.08 8 6 -0.12 0.00 0.18 -0.02 -0.01 0.02 0.06 0.03 -0.07 9 1 0.00 0.00 -0.15 0.10 -0.09 -0.45 0.04 0.13 0.26 10 6 0.04 -0.01 -0.15 -0.03 0.01 0.05 0.00 0.03 0.04 11 6 0.03 -0.01 -0.12 0.06 0.02 -0.06 -0.03 0.02 0.04 12 1 -0.22 0.00 0.37 -0.07 -0.01 0.07 0.12 0.03 -0.18 13 1 0.14 -0.01 -0.34 -0.10 0.03 0.16 -0.01 0.02 0.07 14 1 0.10 0.00 -0.24 0.13 0.04 -0.18 -0.06 0.00 0.08 15 16 0.09 0.05 -0.05 0.03 0.13 0.33 0.27 0.17 -0.14 16 8 0.04 0.03 0.00 -0.16 0.06 -0.42 -0.55 -0.21 0.12 17 8 0.01 -0.07 0.02 0.00 -0.24 -0.14 -0.02 -0.30 0.06 18 1 0.06 -0.03 -0.11 0.02 -0.26 0.02 -0.02 0.25 0.00 19 1 0.06 -0.05 -0.28 -0.23 0.06 0.15 0.12 -0.04 0.04 10 11 12 A A A Frequencies -- 348.3764 419.6274 436.9338 Red. masses -- 2.7031 2.6662 2.5668 Frc consts -- 0.1933 0.2766 0.2887 IR Inten -- 12.8570 4.1323 7.1804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 -0.10 0.13 -0.01 0.09 0.09 -0.01 -0.03 2 6 0.06 0.02 0.02 0.01 0.15 -0.06 -0.07 0.07 0.13 3 6 0.05 0.01 0.04 -0.06 0.15 0.02 -0.02 0.07 -0.02 4 6 -0.03 -0.24 -0.02 -0.12 -0.08 -0.07 -0.08 -0.03 0.02 5 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.15 -0.11 -0.02 0.02 6 1 -0.06 0.48 -0.09 0.04 -0.29 0.12 0.11 -0.07 -0.06 7 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.06 8 6 0.04 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 9 1 -0.22 -0.29 -0.20 -0.35 -0.14 -0.21 -0.13 -0.04 -0.11 10 6 0.03 0.01 0.01 0.06 -0.09 -0.06 -0.08 -0.05 0.15 11 6 0.02 0.01 0.02 -0.03 -0.10 0.08 0.07 -0.05 -0.13 12 1 0.04 0.03 -0.02 0.12 0.06 0.15 0.22 0.03 -0.25 13 1 0.04 0.00 0.01 0.19 -0.14 -0.21 -0.23 -0.07 0.49 14 1 0.01 0.01 0.05 -0.14 -0.16 0.23 0.25 -0.07 -0.48 15 16 0.00 0.00 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 16 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 0.02 0.01 0.01 17 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.14 -0.46 -0.01 0.06 -0.31 -0.05 -0.09 -0.15 0.12 19 1 -0.28 0.14 -0.31 0.35 0.04 0.24 0.19 -0.01 -0.06 13 14 15 A A A Frequencies -- 447.7096 489.2559 558.2488 Red. masses -- 2.8228 4.8134 6.7777 Frc consts -- 0.3334 0.6788 1.2445 IR Inten -- 9.4695 0.2139 1.3917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.08 0.20 0.05 -0.12 -0.08 -0.09 2 6 -0.10 -0.02 0.20 0.16 0.07 0.09 -0.16 -0.01 -0.06 3 6 -0.11 -0.01 0.22 -0.17 -0.01 -0.10 -0.15 -0.05 -0.05 4 6 0.04 0.04 -0.06 -0.14 0.15 -0.08 -0.14 0.00 -0.09 5 1 0.30 -0.02 -0.52 0.09 -0.08 0.00 -0.01 0.33 -0.04 6 1 -0.05 0.07 0.04 0.15 0.41 0.01 -0.14 -0.10 -0.08 7 6 0.08 -0.02 -0.13 0.17 -0.06 0.07 -0.02 0.36 -0.01 8 6 0.02 0.01 -0.07 -0.13 -0.15 -0.06 0.12 -0.33 0.05 9 1 0.13 0.06 -0.28 0.03 0.20 0.07 -0.13 0.00 -0.11 10 6 -0.01 0.01 -0.02 -0.12 -0.16 -0.08 0.25 0.04 0.14 11 6 -0.06 0.01 0.08 0.17 -0.08 0.11 0.24 0.08 0.12 12 1 0.18 0.01 -0.41 -0.05 -0.12 0.00 0.13 -0.31 -0.01 13 1 0.09 0.01 -0.21 -0.19 -0.02 -0.16 0.10 0.22 0.05 14 1 -0.06 0.02 0.10 0.18 0.07 0.15 0.17 -0.17 0.06 15 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 16 8 0.04 0.02 -0.04 -0.02 -0.02 0.01 0.00 -0.01 0.01 17 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.03 -0.02 0.00 -0.28 0.37 -0.12 -0.14 0.01 -0.10 19 1 0.07 -0.08 -0.28 -0.11 0.16 -0.05 -0.07 -0.08 -0.13 16 17 18 A A A Frequencies -- 709.0275 717.0446 740.5601 Red. masses -- 2.3702 1.1350 1.1387 Frc consts -- 0.7020 0.3438 0.3679 IR Inten -- 2.7687 24.0614 2.5859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.02 0.01 0.05 0.01 0.00 -0.03 2 6 0.11 -0.01 -0.20 0.02 0.00 -0.05 0.03 0.00 -0.05 3 6 -0.10 -0.02 0.22 -0.02 0.00 0.03 -0.03 -0.01 0.06 4 6 0.02 0.01 -0.06 0.00 0.02 0.03 0.00 0.02 0.03 5 1 -0.15 0.00 0.32 -0.13 0.00 0.27 0.00 0.00 0.01 6 1 -0.09 -0.04 0.10 -0.31 0.07 0.39 0.26 -0.08 -0.34 7 6 -0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.00 9 1 -0.12 -0.02 0.17 0.19 0.06 -0.40 0.24 0.08 -0.50 10 6 -0.04 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.03 0.00 -0.05 0.02 0.00 -0.02 0.00 0.00 0.00 12 1 0.26 -0.01 -0.57 -0.06 0.00 0.11 0.01 -0.01 -0.03 13 1 0.00 0.01 -0.03 -0.10 0.00 0.18 0.00 0.00 -0.01 14 1 0.09 0.01 -0.16 -0.08 0.01 0.17 0.00 0.00 -0.01 15 16 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 16 8 -0.01 -0.01 0.00 0.01 0.00 -0.03 -0.01 -0.01 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.30 0.08 -0.37 -0.19 -0.11 0.30 -0.23 -0.14 0.37 19 1 0.01 0.04 0.11 0.26 -0.08 -0.38 -0.27 0.10 0.44 19 20 21 A A A Frequencies -- 813.3406 822.3962 854.4168 Red. masses -- 1.2803 5.3583 2.9114 Frc consts -- 0.4990 2.1352 1.2523 IR Inten -- 51.9824 4.7038 28.9107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.11 -0.09 -0.07 -0.07 -0.11 -0.01 2 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.03 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.10 0.09 -0.04 5 1 0.14 0.01 -0.28 -0.13 0.17 0.00 0.17 -0.08 0.14 6 1 -0.17 -0.01 0.19 -0.09 -0.25 -0.13 -0.14 0.15 0.12 7 6 -0.03 0.02 0.06 0.03 0.22 0.00 0.10 -0.10 0.05 8 6 -0.04 0.01 0.05 -0.09 0.19 -0.06 0.06 0.13 0.04 9 1 0.09 0.01 -0.10 -0.02 -0.06 0.04 -0.55 -0.03 0.05 10 6 -0.04 -0.01 0.03 -0.22 -0.22 -0.13 0.04 0.03 0.02 11 6 -0.01 -0.01 0.06 0.29 -0.09 0.13 0.05 -0.01 0.02 12 1 0.11 0.01 -0.22 0.01 0.21 0.10 0.16 0.15 0.04 13 1 0.22 -0.01 -0.48 -0.33 -0.11 -0.01 0.12 -0.06 0.04 14 1 0.30 0.00 -0.53 0.20 0.02 0.30 0.07 0.11 0.05 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.03 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.04 0.14 -0.02 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.02 18 1 -0.14 -0.06 0.20 0.33 -0.18 0.01 -0.10 -0.19 0.16 19 1 0.12 -0.01 -0.12 -0.08 -0.06 0.08 -0.50 -0.12 0.04 22 23 24 A A A Frequencies -- 891.0492 897.2499 944.9948 Red. masses -- 4.8507 1.5506 1.5441 Frc consts -- 2.2691 0.7355 0.8124 IR Inten -- 70.6425 9.6006 6.4687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.12 -0.02 0.00 -0.02 0.00 0.06 -0.04 0.06 2 6 0.03 -0.07 -0.05 -0.03 0.00 0.06 0.01 0.00 0.01 3 6 -0.02 0.06 -0.02 0.04 0.01 -0.08 0.03 0.02 -0.02 4 6 -0.11 0.09 -0.04 -0.01 -0.02 0.00 0.05 0.11 0.06 5 1 0.24 -0.08 -0.03 -0.23 0.01 0.41 -0.10 0.04 0.12 6 1 0.08 -0.08 -0.20 0.08 0.05 -0.07 0.18 0.37 -0.02 7 6 0.07 -0.10 0.07 0.04 0.01 -0.08 -0.02 0.04 -0.05 8 6 0.06 0.13 -0.01 -0.04 0.03 0.11 -0.03 -0.10 -0.03 9 1 -0.06 0.09 -0.36 0.09 0.01 0.01 -0.41 -0.04 -0.20 10 6 0.04 0.02 0.02 -0.03 0.00 0.06 -0.04 -0.02 0.01 11 6 0.01 0.00 0.06 0.04 0.00 -0.07 -0.04 0.02 0.00 12 1 0.03 0.15 0.27 0.31 0.03 -0.53 -0.08 -0.10 0.02 13 1 0.12 -0.07 0.04 0.19 -0.03 -0.32 -0.02 0.06 -0.18 14 1 0.20 0.11 -0.22 -0.17 -0.02 0.33 -0.01 -0.02 -0.10 15 16 0.01 0.10 0.05 0.00 0.01 0.00 0.00 0.01 0.00 16 8 0.11 -0.30 0.02 0.01 -0.04 0.00 0.01 -0.02 0.00 17 8 -0.19 0.10 -0.06 -0.03 0.01 -0.01 -0.01 0.00 0.00 18 1 0.11 0.11 -0.28 -0.15 0.06 0.07 0.45 -0.42 0.06 19 1 0.03 -0.20 -0.34 -0.04 -0.05 -0.08 -0.23 -0.11 -0.19 25 26 27 A A A Frequencies -- 955.5427 962.3209 985.2957 Red. masses -- 1.5452 1.5118 1.6795 Frc consts -- 0.8313 0.8248 0.9606 IR Inten -- 3.0109 1.2160 3.4052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 2 6 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 3 6 0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 0.07 0.03 0.00 0.00 0.00 0.01 0.01 0.00 5 1 0.21 -0.06 -0.16 -0.24 -0.03 0.55 -0.14 0.00 0.28 6 1 -0.22 -0.46 0.03 -0.08 -0.30 -0.06 -0.01 -0.05 -0.02 7 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 8 6 -0.04 -0.08 0.03 0.04 -0.01 -0.07 -0.05 -0.01 0.09 9 1 -0.30 -0.03 -0.13 -0.03 0.00 -0.01 -0.06 -0.01 0.03 10 6 0.00 0.02 -0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 11 6 0.03 0.02 -0.05 -0.02 0.00 0.07 -0.06 0.00 0.11 12 1 0.03 -0.08 -0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 13 1 -0.09 0.11 0.01 0.16 0.04 -0.34 -0.31 0.02 0.57 14 1 -0.09 0.15 0.28 0.18 0.07 -0.28 0.23 0.02 -0.43 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 17 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 0.25 -0.28 0.08 0.06 -0.01 -0.05 -0.01 -0.06 0.07 19 1 0.35 0.14 0.21 0.20 0.09 0.17 0.04 0.01 0.02 28 29 30 A A A Frequencies -- 1035.4176 1062.2724 1106.4725 Red. masses -- 1.3670 1.2836 1.7942 Frc consts -- 0.8635 0.8534 1.2942 IR Inten -- 123.4450 19.0346 3.9045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.08 -0.01 -0.09 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 3 6 -0.02 0.00 0.05 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.08 0.01 -0.09 -0.01 -0.01 0.02 0.00 0.02 0.01 5 1 -0.03 0.01 0.00 -0.03 0.01 0.02 -0.49 -0.17 -0.27 6 1 -0.03 0.01 0.05 -0.45 0.16 0.57 0.02 0.05 0.01 7 6 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.06 0.00 8 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 9 1 -0.32 -0.09 0.54 0.08 0.01 -0.08 -0.05 0.00 -0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.16 0.02 11 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 12 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.06 -0.28 13 1 0.00 0.02 -0.04 0.00 -0.01 0.00 -0.07 0.29 -0.03 14 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.03 -0.34 0.02 15 16 0.02 0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.05 -0.01 0.03 -0.03 -0.02 0.00 0.00 0.00 17 8 -0.06 0.03 -0.02 -0.05 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.43 -0.19 0.56 0.07 0.04 -0.11 0.05 -0.03 -0.02 19 1 -0.03 0.03 0.06 -0.38 0.10 0.48 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.1110 1181.8122 1194.5546 Red. masses -- 1.3607 11.9839 1.0586 Frc consts -- 1.0920 9.8616 0.8900 IR Inten -- 11.5952 268.6448 1.8425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 -0.04 0.05 0.07 -0.01 0.00 0.00 2 6 -0.05 0.06 -0.04 0.00 -0.03 -0.02 0.03 -0.03 0.01 3 6 0.02 0.08 0.02 -0.01 -0.01 -0.01 0.01 0.04 0.01 4 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 5 1 -0.28 -0.12 -0.15 0.16 0.06 0.09 0.27 0.04 0.14 6 1 0.02 0.05 0.00 0.23 -0.09 -0.27 0.00 -0.04 -0.01 7 6 0.01 -0.07 0.01 0.01 0.03 0.00 -0.01 -0.01 -0.01 8 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.01 -0.01 9 1 0.18 0.01 0.07 -0.02 0.00 -0.23 0.02 0.01 0.00 10 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.29 0.02 0.15 -0.09 -0.01 -0.06 0.24 0.07 0.13 13 1 -0.33 0.46 -0.17 0.11 -0.17 0.06 -0.35 0.49 -0.18 14 1 0.14 0.53 0.07 -0.04 -0.15 -0.02 -0.16 -0.63 -0.08 15 16 0.01 -0.01 0.00 0.30 -0.25 0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 0.30 0.02 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.48 0.20 -0.16 0.00 0.00 0.00 18 1 -0.04 0.05 -0.01 0.11 0.11 -0.19 -0.03 0.03 -0.01 19 1 -0.17 -0.07 -0.08 0.19 0.01 -0.17 0.03 0.00 0.00 34 35 36 A A A Frequencies -- 1271.6343 1304.1966 1322.0752 Red. masses -- 1.3243 1.1489 1.2000 Frc consts -- 1.2617 1.1514 1.2358 IR Inten -- 1.0955 26.6478 23.7738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 2 6 0.06 -0.07 0.04 -0.03 0.05 -0.02 -0.05 -0.03 -0.02 3 6 -0.04 -0.10 -0.03 -0.04 0.03 -0.02 -0.03 -0.06 -0.02 4 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 5 1 -0.57 -0.10 -0.30 0.10 0.00 0.05 0.21 0.04 0.11 6 1 -0.01 -0.08 -0.01 -0.02 -0.11 -0.01 0.13 0.60 0.00 7 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 8 6 -0.01 0.03 0.00 -0.03 -0.02 -0.02 0.02 0.04 0.01 9 1 -0.06 0.01 -0.01 0.57 0.15 0.36 0.12 0.04 0.09 10 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.01 0.02 0.01 11 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 12 1 0.60 0.18 0.31 0.07 0.01 0.04 0.08 0.05 0.04 13 1 0.05 -0.05 0.03 0.13 -0.16 0.07 -0.07 0.13 -0.04 14 1 -0.03 -0.08 -0.02 -0.03 -0.17 -0.02 0.08 0.22 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.13 0.01 0.31 -0.51 0.10 0.11 -0.18 0.02 19 1 0.10 0.04 0.03 -0.16 -0.04 -0.10 0.51 0.13 0.33 37 38 39 A A A Frequencies -- 1359.9399 1382.5233 1448.3245 Red. masses -- 1.9037 1.9534 6.5323 Frc consts -- 2.0743 2.1998 8.0732 IR Inten -- 7.2393 13.4969 13.7373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 -0.02 0.06 0.05 0.03 -0.05 0.01 -0.02 2 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.24 -0.29 0.12 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.12 0.35 0.06 4 6 0.05 -0.04 0.02 0.07 -0.02 0.04 -0.06 -0.01 -0.03 5 1 -0.14 -0.09 -0.07 0.48 0.09 0.25 0.02 0.05 0.02 6 1 0.07 0.45 -0.02 0.00 -0.19 0.02 -0.03 -0.12 -0.02 7 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.07 -0.12 8 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 9 1 -0.12 -0.07 -0.09 -0.24 -0.10 -0.16 0.22 0.09 0.10 10 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 11 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.06 -0.18 0.03 12 1 0.20 0.00 0.10 0.45 0.13 0.23 0.07 -0.02 0.04 13 1 0.27 -0.37 0.14 0.14 -0.10 0.07 0.28 -0.25 0.14 14 1 -0.09 -0.42 -0.05 0.09 0.14 0.05 0.16 0.39 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 0.24 -0.02 -0.04 0.18 -0.03 -0.05 0.04 -0.01 19 1 0.27 0.02 0.20 -0.28 -0.03 -0.17 0.22 0.02 0.09 40 41 42 A A A Frequencies -- 1573.7925 1652.4885 1660.5781 Red. masses -- 8.4204 9.6531 9.8289 Frc consts -- 12.2880 15.5307 15.9689 IR Inten -- 132.5376 82.8730 36.9411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.26 -0.13 0.25 0.25 0.11 -0.01 -0.01 -0.01 2 6 0.27 0.40 0.11 -0.35 -0.24 -0.15 -0.03 0.02 -0.02 3 6 0.28 -0.25 0.11 0.38 -0.11 0.17 0.33 -0.09 0.14 4 6 -0.18 0.13 -0.13 -0.27 0.11 -0.13 -0.27 0.10 -0.12 5 1 0.22 0.01 0.10 -0.06 -0.13 -0.02 -0.01 0.16 -0.01 6 1 -0.24 0.07 0.04 0.18 -0.07 0.09 -0.01 0.00 0.00 7 6 -0.15 -0.09 -0.07 -0.12 -0.16 -0.07 0.23 0.22 0.12 8 6 -0.16 0.03 -0.08 -0.13 0.02 -0.06 0.29 -0.14 0.15 9 1 -0.13 0.09 0.04 0.00 0.16 0.04 0.00 0.14 0.04 10 6 0.10 -0.04 0.05 0.05 -0.07 0.03 -0.33 0.23 -0.17 11 6 0.06 0.07 0.03 0.16 0.22 0.08 -0.17 -0.31 -0.09 12 1 0.20 0.10 0.09 0.09 0.07 0.04 0.11 -0.14 0.05 13 1 0.08 -0.01 0.04 0.10 -0.10 0.05 -0.17 -0.05 -0.09 14 1 0.07 0.09 0.03 0.10 -0.06 0.06 -0.15 -0.11 -0.08 15 16 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.05 0.06 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 -0.16 0.12 -0.13 -0.12 -0.03 -0.14 -0.11 -0.06 19 1 -0.07 -0.18 0.03 -0.08 0.16 -0.08 -0.03 -0.01 -0.01 43 44 45 A A A Frequencies -- 1734.5254 2707.7259 2713.0499 Red. masses -- 9.6188 1.0962 1.0942 Frc consts -- 17.0503 4.7355 4.7452 IR Inten -- 49.2692 37.1217 58.3307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 0.00 0.00 0.00 2 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.07 -0.04 5 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 -0.01 0.00 6 1 -0.01 -0.01 0.01 0.59 -0.09 0.51 0.02 0.00 0.02 7 6 -0.33 -0.24 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.39 -0.08 0.20 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.16 0.53 -0.02 10 6 -0.36 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.28 0.27 0.14 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.19 -0.02 0.00 0.01 0.00 0.01 -0.05 0.01 13 1 0.01 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.08 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 -0.01 -0.02 -0.02 -0.02 0.50 0.39 0.52 19 1 0.01 -0.02 0.01 0.02 -0.60 0.13 0.00 -0.03 0.01 46 47 48 A A A Frequencies -- 2744.2069 2747.1530 2756.8314 Red. masses -- 1.0704 1.0698 1.0722 Frc consts -- 4.7492 4.7566 4.8010 IR Inten -- 62.8863 47.8883 74.5281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 -0.11 0.68 -0.06 -0.10 0.62 -0.06 -0.02 0.11 -0.01 6 1 -0.03 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.05 7 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 8 6 0.01 -0.02 0.00 -0.01 0.03 0.00 0.01 -0.06 0.01 9 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.02 -0.08 0.00 10 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 11 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 12 1 -0.07 0.35 -0.04 0.07 -0.36 0.04 -0.15 0.76 -0.08 13 1 -0.35 -0.32 -0.18 0.46 0.42 0.24 0.25 0.23 0.13 14 1 0.31 -0.10 0.16 0.06 -0.02 0.03 -0.40 0.13 -0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.05 0.06 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2760.8764 2766.0096 2778.1941 Red. masses -- 1.0559 1.0755 1.0543 Frc consts -- 4.7423 4.8482 4.7945 IR Inten -- 218.8907 193.6168 124.9729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 5 1 0.00 -0.03 0.00 0.05 -0.30 0.03 0.01 -0.06 0.01 6 1 0.43 -0.11 0.37 -0.12 0.03 -0.10 -0.08 0.02 -0.07 7 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 9 1 -0.02 0.09 0.00 0.04 -0.18 0.00 -0.19 0.77 0.00 10 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 11 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 12 1 -0.04 0.18 -0.02 -0.05 0.26 -0.03 -0.03 0.14 -0.01 13 1 0.13 0.12 0.07 0.23 0.21 0.12 0.07 0.06 0.04 14 1 0.17 -0.05 0.09 0.66 -0.21 0.34 0.08 -0.03 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -0.03 0.08 0.07 0.08 -0.31 -0.29 -0.33 19 1 -0.06 0.71 -0.19 0.02 -0.21 0.05 0.01 -0.14 0.04 ------------------- - 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 902.056942614.245693046.19926 X 0.99981 0.00222 0.01952 Y -0.00230 0.99999 0.00446 Z -0.01951 -0.00451 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09602 0.03313 0.02843 Rotational constants (GHZ): 2.00070 0.69035 0.59246 1 imaginary frequencies ignored. Zero-point vibrational energy 346221.4 (Joules/Mol) 82.74890 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.70 135.77 153.76 219.54 306.66 (Kelvin) 344.19 414.02 428.86 501.24 603.75 628.65 644.15 703.93 803.19 1020.13 1031.67 1065.50 1170.21 1183.24 1229.31 1282.02 1290.94 1359.64 1374.81 1384.56 1417.62 1489.73 1528.37 1591.97 1679.21 1700.36 1718.70 1829.60 1876.45 1902.17 1956.65 1989.14 2083.81 2264.33 2377.56 2389.20 2495.59 3895.81 3903.47 3948.30 3952.54 3966.46 3972.28 3979.67 3997.20 Zero-point correction= 0.131869 (Hartree/Particle) Thermal correction to Energy= 0.142131 Thermal correction to Enthalpy= 0.143075 Thermal correction to Gibbs Free Energy= 0.095708 Sum of electronic and zero-point Energies= 0.128287 Sum of electronic and thermal Energies= 0.138549 Sum of electronic and thermal Enthalpies= 0.139493 Sum of electronic and thermal Free Energies= 0.092126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.189 38.264 99.694 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.353 Vibrational 87.411 32.302 28.076 Vibration 1 0.598 1.970 4.254 Vibration 2 0.603 1.953 3.567 Vibration 3 0.606 1.944 3.325 Vibration 4 0.619 1.900 2.640 Vibration 5 0.644 1.821 2.017 Vibration 6 0.657 1.780 1.809 Vibration 7 0.685 1.696 1.487 Vibration 8 0.691 1.677 1.428 Vibration 9 0.726 1.579 1.174 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.390 0.836 Vibration 12 0.807 1.366 0.803 Vibration 13 0.845 1.274 0.686 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.949915D-44 -44.022315 -101.365127 Total V=0 0.429513D+17 16.632976 38.298842 Vib (Bot) 0.115652D-57 -57.936845 -133.404516 Vib (Bot) 1 0.310198D+01 0.491638 1.132039 Vib (Bot) 2 0.217710D+01 0.337878 0.777994 Vib (Bot) 3 0.191769D+01 0.282778 0.651121 Vib (Bot) 4 0.132784D+01 0.123145 0.283552 Vib (Bot) 5 0.930694D+00 -0.031193 -0.071825 Vib (Bot) 6 0.819939D+00 -0.086219 -0.198526 Vib (Bot) 7 0.665375D+00 -0.176933 -0.407404 Vib (Bot) 8 0.638708D+00 -0.194697 -0.448307 Vib (Bot) 9 0.530156D+00 -0.275597 -0.634585 Vib (Bot) 10 0.418560D+00 -0.378242 -0.870934 Vib (Bot) 11 0.396610D+00 -0.401636 -0.924802 Vib (Bot) 12 0.383743D+00 -0.415959 -0.957781 Vib (Bot) 13 0.339114D+00 -0.469654 -1.081419 Vib (Bot) 14 0.278885D+00 -0.554574 -1.276955 Vib (V=0) 0.522933D+03 2.718446 6.259453 Vib (V=0) 1 0.364201D+01 0.561342 1.292537 Vib (V=0) 2 0.273378D+01 0.436763 1.005685 Vib (V=0) 3 0.248180D+01 0.394767 0.908984 Vib (V=0) 4 0.191886D+01 0.283043 0.651730 Vib (V=0) 5 0.155650D+01 0.192149 0.442439 Vib (V=0) 6 0.146036D+01 0.164461 0.378686 Vib (V=0) 7 0.133230D+01 0.124602 0.286907 Vib (V=0) 8 0.131114D+01 0.117649 0.270897 Vib (V=0) 9 0.122874D+01 0.089461 0.205991 Vib (V=0) 10 0.115207D+01 0.061478 0.141559 Vib (V=0) 11 0.113820D+01 0.056219 0.129448 Vib (V=0) 12 0.113028D+01 0.053188 0.122470 Vib (V=0) 13 0.110415D+01 0.043028 0.099077 Vib (V=0) 14 0.107252D+01 0.030405 0.070009 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.959435D+06 5.982016 13.774100 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737070 0.000280005 0.001055967 2 6 -0.000022608 0.000034443 0.000011531 3 6 -0.000012866 -0.000018214 -0.000008619 4 6 0.000962410 0.000844722 -0.001519977 5 1 0.000003019 0.000001792 -0.000000133 6 1 0.000001402 0.000013740 0.000003368 7 6 -0.000047884 -0.000052550 -0.000026979 8 6 -0.000055160 0.000016969 -0.000018939 9 1 0.000018704 0.000004779 0.000007510 10 6 0.000051301 -0.000033895 0.000022196 11 6 0.000040970 0.000047299 0.000011766 12 1 0.000004197 0.000009826 -0.000004057 13 1 0.000003295 0.000008945 -0.000003563 14 1 -0.000001109 -0.000007713 0.000010849 15 16 -0.000961276 -0.000857900 0.001538938 16 8 0.000773612 -0.000320734 -0.001073377 17 8 -0.000036435 0.000020968 -0.000013195 18 1 0.000014295 -0.000003994 0.000006299 19 1 0.000001201 0.000011512 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538938 RMS 0.000450970 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001882391 RMS 0.000250629 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 --- 0.00540 0.00709 0.00867 0.01096 0.01717 Eigenvalues --- 0.01917 0.02180 0.02289 0.02397 0.02684 Eigenvalues --- 0.03008 0.03072 0.03827 0.04049 0.04731 Eigenvalues --- 0.06362 0.06918 0.08190 0.08781 0.10303 Eigenvalues --- 0.10714 0.10944 0.11146 0.11206 0.11945 Eigenvalues --- 0.14180 0.14804 0.14993 0.16458 0.19735 Eigenvalues --- 0.24473 0.26222 0.26269 0.26488 0.26876 Eigenvalues --- 0.27464 0.27659 0.27861 0.28048 0.35836 Eigenvalues --- 0.40348 0.41212 0.45102 0.45335 0.51955 Eigenvalues --- 0.64066 0.66788 0.68514 0.719871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 70.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049016 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59262 -0.00003 0.00000 0.00000 0.00000 2.59262 R2 2.04896 0.00000 0.00000 -0.00002 -0.00002 2.04894 R3 3.85572 0.00126 0.00000 0.00000 0.00000 3.85572 R4 2.04847 0.00001 0.00000 0.00006 0.00006 2.04853 R5 2.75780 -0.00004 0.00000 0.00007 0.00007 2.75787 R6 2.75534 -0.00001 0.00000 0.00001 0.00001 2.75535 R7 2.58853 0.00002 0.00000 -0.00002 -0.00002 2.58851 R8 2.76263 -0.00001 0.00000 0.00001 0.00001 2.76265 R9 2.04392 0.00000 0.00000 -0.00002 -0.00002 2.04390 R10 4.53534 -0.00188 0.00000 0.00000 0.00000 4.53534 R11 2.04761 0.00001 0.00000 0.00006 0.00006 2.04767 R12 2.06090 0.00000 0.00000 0.00002 0.00002 2.06092 R13 2.55934 -0.00005 0.00000 -0.00011 -0.00011 2.55923 R14 2.55881 -0.00005 0.00000 -0.00011 -0.00011 2.55870 R15 2.05822 -0.00001 0.00000 -0.00002 -0.00002 2.05819 R16 2.73641 0.00002 0.00000 0.00006 0.00006 2.73646 R17 2.05994 -0.00001 0.00000 -0.00002 -0.00002 2.05992 R18 2.05514 0.00000 0.00000 -0.00001 -0.00001 2.05512 R19 2.74654 0.00000 0.00000 -0.00005 -0.00005 2.74649 R20 2.69488 -0.00004 0.00000 -0.00011 -0.00011 2.69478 A1 2.16140 0.00000 0.00000 0.00018 0.00018 2.16158 A2 1.68491 -0.00023 0.00000 0.00023 0.00023 1.68514 A3 2.12994 0.00002 0.00000 -0.00007 -0.00007 2.12987 A4 1.45666 0.00000 0.00000 -0.00011 -0.00011 1.45655 A5 1.97931 -0.00001 0.00000 -0.00014 -0.00014 1.97917 A6 1.71265 0.00019 0.00000 0.00003 0.00003 1.71268 A7 2.10902 -0.00015 0.00000 -0.00005 -0.00005 2.10897 A8 2.10306 0.00013 0.00000 0.00011 0.00011 2.10318 A9 2.06297 0.00001 0.00000 -0.00006 -0.00006 2.06291 A10 2.12402 -0.00008 0.00000 -0.00005 -0.00005 2.12397 A11 2.05008 0.00001 0.00000 0.00002 0.00002 2.05010 A12 2.10275 0.00007 0.00000 0.00003 0.00003 2.10278 A13 2.12951 0.00002 0.00000 0.00023 0.00023 2.12974 A14 2.15222 0.00000 0.00000 0.00003 0.00003 2.15225 A15 1.95061 -0.00002 0.00000 -0.00023 -0.00023 1.95038 A16 2.04226 0.00001 0.00000 -0.00007 -0.00007 2.04219 A17 2.12398 -0.00002 0.00000 0.00003 0.00003 2.12401 A18 2.11688 0.00001 0.00000 0.00003 0.00003 2.11692 A19 2.12268 -0.00002 0.00000 -0.00001 -0.00001 2.12267 A20 2.04156 0.00000 0.00000 -0.00005 -0.00005 2.04150 A21 2.11878 0.00001 0.00000 0.00007 0.00007 2.11884 A22 2.10878 0.00001 0.00000 0.00001 0.00001 2.10879 A23 2.12117 0.00000 0.00000 0.00008 0.00008 2.12125 A24 2.05324 -0.00001 0.00000 -0.00009 -0.00009 2.05315 A25 2.09744 0.00001 0.00000 0.00000 0.00000 2.09744 A26 2.12722 0.00000 0.00000 0.00008 0.00008 2.12730 A27 2.05853 -0.00001 0.00000 -0.00008 -0.00008 2.05845 A28 2.25607 0.00000 0.00000 0.00012 0.00012 2.25619 A29 2.14043 -0.00033 0.00000 -0.00016 -0.00016 2.14026 D1 -0.41263 -0.00002 0.00000 -0.00035 -0.00035 -0.41298 D2 2.86812 0.00001 0.00000 -0.00036 -0.00036 2.86776 D3 1.09695 -0.00018 0.00000 -0.00031 -0.00031 1.09664 D4 -1.90548 -0.00014 0.00000 -0.00032 -0.00032 -1.90580 D5 2.90969 -0.00010 0.00000 -0.00013 -0.00013 2.90956 D6 -0.09274 -0.00006 0.00000 -0.00014 -0.00014 -0.09288 D7 -0.98791 0.00000 0.00000 -0.00001 -0.00001 -0.98792 D8 1.16650 0.00001 0.00000 0.00014 0.00014 1.16664 D9 3.13525 -0.00001 0.00000 -0.00001 -0.00001 3.13524 D10 -0.00100 -0.00004 0.00000 0.00060 0.00060 -0.00040 D11 -3.02238 0.00000 0.00000 0.00059 0.00059 -3.02179 D12 3.00456 -0.00006 0.00000 0.00062 0.00062 3.00518 D13 -0.01683 -0.00003 0.00000 0.00062 0.00062 -0.01621 D14 -0.11596 -0.00002 0.00000 -0.00022 -0.00022 -0.11618 D15 3.03723 -0.00001 0.00000 -0.00009 -0.00009 3.03714 D16 -3.12199 0.00002 0.00000 -0.00024 -0.00024 -3.12223 D17 0.03120 0.00003 0.00000 -0.00010 -0.00010 0.03110 D18 -3.03668 0.00002 0.00000 -0.00014 -0.00014 -3.03682 D19 0.47008 0.00002 0.00000 -0.00020 -0.00020 0.46988 D20 -0.01887 -0.00002 0.00000 -0.00013 -0.00013 -0.01901 D21 -2.79529 -0.00002 0.00000 -0.00020 -0.00020 -2.79549 D22 -0.00780 0.00000 0.00000 -0.00063 -0.00063 -0.00843 D23 -3.12967 -0.00001 0.00000 -0.00070 -0.00070 -3.13037 D24 -3.03072 0.00005 0.00000 -0.00063 -0.00063 -3.03135 D25 0.13059 0.00004 0.00000 -0.00070 -0.00070 0.12989 D26 -0.02031 -0.00002 0.00000 -0.00042 -0.00042 -0.02073 D27 3.12288 -0.00002 0.00000 -0.00050 -0.00050 3.12238 D28 3.13338 0.00000 0.00000 -0.00029 -0.00029 3.13309 D29 -0.00662 0.00000 0.00000 -0.00036 -0.00036 -0.00698 D30 0.01962 0.00001 0.00000 0.00012 0.00012 0.01974 D31 -3.12255 0.00000 0.00000 -0.00004 -0.00004 -3.12259 D32 3.14063 0.00003 0.00000 0.00019 0.00019 3.14082 D33 -0.00155 0.00001 0.00000 0.00003 0.00003 -0.00152 D34 -0.00558 -0.00001 0.00000 0.00042 0.00042 -0.00515 D35 3.13448 -0.00001 0.00000 0.00049 0.00049 3.13498 D36 3.13658 0.00001 0.00000 0.00058 0.00058 3.13715 D37 -0.00655 0.00001 0.00000 0.00065 0.00065 -0.00590 D38 -1.81203 -0.00002 0.00000 -0.00044 -0.00044 -1.81248 Item Value Threshold Converged? 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INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 17:04:43 2017.